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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare108
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 -0.35169115 Isotope 1
1 : 0.00000000 0.00000000 2.44830885 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 -0.3516911500
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.934691 0.000000 1.000000 0.000000
IC 1.934691 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 261219.49 MHz ( 8.713344 cm-1)
@ Nuclear repulsion energy : 1.071428571429 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 1.39323540 3.54125093 11.81234164
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 2.41 seconds
Total CPU time used in HERMIT: 2.71 seconds
Total wall time used in HERMIT: 0.70 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.486334 -0.581332 -0.168115 -0.068219
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.86 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -7.94175136349 7.33D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.960108
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98194630569 1.51D-01 -4.02D-02 2 0 0 0
Virial theorem: -V/T = 1.987947
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98496764191 2.37D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.992750
@ MULPOP Li 0.26; H -0.26;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98508420967 3.40D-03 -1.17D-04 2 0 0 0
Virial theorem: -V/T = 1.993155
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 5 -7.98508784942 5.20D-04 -3.64D-06 2 0 0 0
Virial theorem: -V/T = 1.993115
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 6 -7.98508794264 6.16D-05 -9.32D-08 2 0 0 0
Virial theorem: -V/T = 1.993110
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 7 -7.98508794446 1.89D-05 -1.82D-09 2 0 0 0
Virial theorem: -V/T = 1.993110
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 8 -7.98508794470 3.56D-06 -2.31D-10 2 0 0 0
Virial theorem: -V/T = 1.993110
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 9 -7.98508794470 2.70D-07 -7.35D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.985087944703 2.70D-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 -2.43541421 -0.30772636 -0.00300157 0.05253277 0.05739733
0.14429142 0.16829986 0.17794512 0.21682540 0.34374123
0.39281691 0.41986695 0.45810743 0.50832235 0.53924162
0.67512798 0.77712646 0.81648883 0.96804454 0.99546340
1.23742920 1.24182160
2 B1 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476
0.48931451 0.49139817 0.65840563 0.98331118 1.02120008
1.24546863 1.28564479 1.34847230 1.46054080 1.51332733
1.97681311 2.39428324 3.22709987 4.32987368 4.97708512
3 B2 0.02995879 0.10105157 0.17555200 0.28196345 0.45833476
0.48931451 0.49139817 0.65840563 0.98331118 1.02120008
1.24546863 1.28564479 1.34847230 1.46054080 1.51332733
1.97681311 2.39428324 3.22709987 4.32987368 4.97708512
4 A2 0.16829986 0.45810743 0.50832235 0.99546340 1.23742920
1.24289228 1.35808489 1.97537557 2.66513601 6.34997464
8.59871718
E(LUMO) : -0.00300157 au (symmetry 1)
- E(HOMO) : -0.30772636 au (symmetry 1)
------------------------------------------
gap : 0.30472478 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.354 0.416
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.985087944703
@ Nuclear repulsion: 1.071428571429
@ Electronic energy: -9.056516516132
@ Final gradient norm: 0.000000269565
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0024 -0.0077 -0.0042 -0.0591 -0.0003 0.0448 -0.0000
2 Li :s 0.0103 0.1962 -0.0871 -0.0105 0.0858 0.0883 -0.0000
3 Li :s 0.0161 0.0818 -9.3574 -32.7670 -16.5218 28.3776 -0.0000
4 Li :s -0.0072 0.3917 16.3279 58.8275 27.9238 -48.9884 0.0000
5 Li :s 0.0004 0.0217 -2.3918 -6.2655 -2.4736 3.5327 -0.0000
6 Li :pz -0.0219 0.0740 0.0340 -0.0128 -0.0389 -0.0008 -0.0000
7 Li :pz 0.0178 0.1692 -0.0604 0.2090 -0.8492 -0.0065 0.0000
8 Li :pz 0.0011 0.0633 -0.0214 0.2569 -1.8430 -0.8890 0.0000
9 Li :pz -0.0004 0.0055 0.5113 -0.5788 1.5231 0.5607 -0.0000
10 Li :dxx -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 -0.4038
11 Li :dyy -0.0003 -0.0042 0.0300 0.0383 0.0625 -0.2037 0.4038
12 Li :dzz -0.0050 0.0158 -0.0276 0.1601 -0.1817 0.2419 -0.0000
13 Li :dxx -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 1.8118
14 Li :dyy -0.0044 -0.0183 -0.1348 -0.2255 -0.2394 0.9712 -1.8118
15 Li :dzz -0.0042 -0.0113 0.0208 -0.5843 0.2434 -1.2465 0.0000
16 Li :dxx 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 -0.9043
17 Li :dyy 0.0009 -0.0361 -1.7631 -6.4912 -2.9999 5.2006 0.9043
18 Li :dzz -0.0000 -0.0231 -1.8721 -6.2546 -3.3544 6.5237 -0.0000
19 Li :fxxz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 -0.0137
20 Li :fyyz -0.0013 -0.0030 0.0054 -0.0093 0.0232 0.0004 0.0137
21 Li :fzzz -0.0039 0.0055 -0.0074 0.0116 -0.0520 -0.0222 0.0000
22 Li :fxxz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 0.0423
23 Li :fyyz -0.0017 -0.0067 0.0203 -0.0357 0.1298 0.0954 -0.0423
24 Li :fzzz -0.0023 -0.0035 0.0095 -0.0182 0.0671 0.0728 -0.0000
25 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 -0.1380
26 Li :g500 0.0006 0.0005 0.0143 0.0041 0.0329 -0.1218 0.0000
27 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 -0.1379
28 Li :g500 0.0003 0.0003 0.0071 0.0021 0.0165 -0.0609 0.1380
29 Li :g500 0.0004 0.0012 0.0002 0.0352 -0.0151 0.0437 0.1379
30 Li :g500 -0.0005 0.0029 -0.0108 0.0390 -0.0535 0.1000 -0.0000
31 H :s 0.0107 0.7866 0.1214 0.0405 -0.1251 0.1629 0.0000
32 H :s -0.0014 -0.0310 -0.0069 0.0088 -0.0221 -0.0673 0.0000
33 H :s 0.0201 -0.1653 0.1113 -0.2298 0.7769 0.4500 -0.0000
34 H :s 0.0014 0.0197 0.1750 -0.2815 0.9414 -0.7311 0.0000
36 H :pz -0.0050 -0.0146 -0.0003 -0.0171 0.0387 -0.0059 0.0000
37 H :pz -0.0087 0.0107 -0.0549 0.0964 -0.3427 -0.0985 0.0000
41 H :dxx -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 -0.0002
42 H :dyy -0.0003 0.0024 0.0003 0.0021 -0.0028 -0.0172 0.0002
43 H :dzz 0.0009 0.0035 0.0021 -0.0031 0.0109 0.0025 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0723 -0.0649 -0.0799 -0.0461 0.0127
2 Li :s 0.3115 -0.0771 -0.0868 -0.2546 0.2484
3 Li :s 61.0514 3.0025 -32.8264 51.1230 -43.7558
4 Li :s -104.2061 1.9196 50.7920 -91.2788 75.1034
5 Li :s 6.8313 -0.4633 -2.3727 4.5500 -3.5563
6 Li :pz -0.0288 -0.0700 -0.0919 0.0069 0.0108
7 Li :pz 0.1597 2.0756 -0.8416 0.4034 -0.2721
8 Li :pz 0.6367 4.8015 -1.5877 -1.3185 -1.0307
9 Li :pz -0.2507 -1.2412 -0.0452 0.1417 0.2496
10 Li :dxx 0.0085 -0.1406 0.0491 -0.0988 -0.5098
11 Li :dyy 0.0085 -0.1406 0.0491 -0.0988 -0.5098
12 Li :dzz -0.1366 0.5846 0.1451 0.9773 0.5422
13 Li :dxx -0.0094 0.5090 -0.4121 0.5046 2.3287
14 Li :dyy -0.0094 0.5090 -0.4121 0.5046 2.3287
15 Li :dzz 1.0434 -1.3315 0.5225 -3.5433 -2.8101
16 Li :dxx 12.2476 -0.3825 -6.2178 11.0684 -9.8334
17 Li :dyy 12.2476 -0.3825 -6.2178 11.0684 -9.8334
18 Li :dzz 11.7288 1.6640 -8.2287 11.1218 -8.8921
19 Li :fxxz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088
20 Li :fyyz -0.0099 -0.0490 -0.0373 -0.0376 -0.0088
21 Li :fzzz 0.0374 0.1004 0.1591 0.1123 -0.0215
22 Li :fxxz -0.1062 -0.3085 -0.3469 -0.1924 0.0862
23 Li :fyyz -0.1062 -0.3085 -0.3469 -0.1924 0.0862
24 Li :fzzz -0.0636 -0.0950 -0.3748 -0.1311 0.1062
25 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839
26 Li :g500 0.0433 -0.0971 0.0202 -0.0631 -0.3678
27 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137
28 Li :g500 0.0216 -0.0486 0.0101 -0.0316 -0.1839
29 Li :g500 -0.0295 0.0713 -0.0252 0.2591 0.0137
30 Li :g500 -0.0377 0.1699 0.0045 0.3313 0.1969
31 H :s -0.0327 -0.3889 0.2789 -0.1477 -0.1842
32 H :s 0.0318 0.0238 0.2047 0.0760 -0.0167
33 H :s -0.5466 -1.2853 -2.8225 -1.9417 -0.0011
34 H :s -0.0942 -6.2344 8.5229 4.3826 1.2874
35 H :pz -0.0038 0.0988 -0.1860 -0.1386 -0.0484
36 H :pz 0.0084 -0.3758 0.7023 0.5130 0.1655
37 H :pz 0.1831 0.9687 0.2689 0.2632 -0.1908
41 H :dxx 0.0062 -0.0173 0.0787 0.0306 0.0012
42 H :dyy 0.0062 -0.0173 0.0787 0.0306 0.0012
43 H :dzz -0.0045 -0.0494 0.0381 0.0310 0.0237
44 H :fxxz -0.0011 0.0358 -0.0704 -0.0534 -0.0184
45 H :fyyz -0.0011 0.0358 -0.0704 -0.0534 -0.0184
46 H :fzzz -0.0014 0.0364 -0.0708 -0.0540 -0.0182
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268
2 Li :px 0.1772 0.2901 0.0458 -1.6675 -0.1441 -0.0000 0.1438
3 Li :px -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154
4 Li :px 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111
5 Li :dxz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036
6 Li :dxz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804
7 Li :dxz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015
8 Li :fxxx -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627
9 Li :fxyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627
10 Li :fxzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102
11 Li :fxxx 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992
12 Li :fxyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992
13 Li :fxzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631
14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472
15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472
16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374
17 H :px -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961
18 H :px 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614
19 H :px -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655
21 H :dxz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325
22 H :fxxx -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749
23 H :fxyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749
24 H :fxzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719
Orbital 8 9 10
1 Li :px 0.3378 0.0096 -0.0555
2 Li :px -0.1887 -0.4942 -0.8861
3 Li :px 2.3572 0.1597 0.0573
4 Li :px -0.6376 -0.0330 -0.0109
5 Li :dxz -0.1249 2.5907 -1.7464
6 Li :dxz 0.2632 -10.4294 5.5651
7 Li :dxz -0.0168 1.2078 -0.8201
8 Li :fxxx 0.1721 0.0036 -0.0092
9 Li :fxyy 0.1721 0.0036 -0.0092
10 Li :fxzz 0.1913 -0.0896 0.0429
11 Li :fxxx -0.4770 0.0522 0.1335
12 Li :fxyy -0.4770 0.0522 0.1335
13 Li :fxzz -0.5206 -0.3868 -0.4914
14 Li :g500 -0.0342 0.8766 -0.6327
15 Li :g500 -0.0342 0.8766 -0.6327
16 Li :g500 -0.0338 0.8966 -0.6205
17 H :px 0.0470 0.7198 0.8258
18 H :px -0.1742 -2.6459 -3.0618
19 H :px 0.0939 1.9987 2.4441
21 H :dxz 0.0152 -0.0097 -0.0279
22 H :fxxx 0.0175 0.2645 0.3067
23 H :fxyy 0.0175 0.2645 0.3067
24 H :fxzz 0.0170 0.2701 0.3047
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0192 -0.0696 0.0252 -0.1015 -0.0237 0.0000 0.0268
2 Li :py 0.1772 0.2901 0.0458 -1.6675 -0.1441 0.0000 0.1438
3 Li :py -0.4680 -2.1224 0.2752 2.8223 0.1490 -0.0000 0.0154
4 Li :py 1.2245 1.3304 -0.1072 -0.9760 -0.0425 0.0000 -0.0111
5 Li :dyz -0.0882 0.1023 0.8057 -0.0875 1.5731 -0.0000 -1.0036
6 Li :dyz 0.3874 -0.4349 -3.6188 0.5023 -7.2308 0.0000 4.7804
7 Li :dyz -0.1911 0.3176 1.7616 -0.0696 1.5887 -0.0000 -0.9015
8 Li :fxxy -0.0088 -0.0295 -0.0040 0.0750 0.0358 -0.2449 0.0627
9 Li :fyyy -0.0088 -0.0295 -0.0040 0.0750 0.0358 0.0816 0.0627
10 Li :fyzz -0.0108 -0.0279 0.0274 0.0916 -0.1082 0.0000 -0.2102
11 Li :fxxy 0.0223 0.0662 0.0135 -0.1915 -0.1195 0.7885 -0.1992
12 Li :fyyy 0.0223 0.0662 0.0135 -0.1915 -0.1195 -0.2628 -0.1992
13 Li :fyzz 0.0270 0.0580 -0.0868 -0.2364 0.4890 -0.0000 0.7631
14 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 -0.0200 -0.3472
15 Li :g500 -0.0302 0.0341 0.2751 -0.0332 0.5501 0.0067 -0.3472
16 Li :g500 -0.0301 0.0335 0.2731 -0.0339 0.5565 -0.0000 -0.3374
17 H :py -0.0032 -0.0043 0.0273 0.0169 -0.0734 -0.0000 -0.1961
18 H :py 0.0144 0.0107 -0.0936 -0.0703 0.2648 0.0000 0.7614
19 H :py -0.0004 -0.0129 0.0683 0.0221 -0.2271 -0.0000 -0.4655
21 H :dyz -0.0021 -0.0013 0.0072 0.0110 -0.0088 0.0000 -0.0325
22 H :fxxy -0.0013 -0.0014 0.0095 0.0068 -0.0280 0.0003 -0.0749
23 H :fyyy -0.0013 -0.0014 0.0095 0.0068 -0.0280 -0.0001 -0.0749
24 H :fyzz -0.0014 -0.0013 0.0103 0.0061 -0.0229 -0.0000 -0.0719
Orbital 8 9 10
1 Li :py 0.3378 0.0096 -0.0555
2 Li :py -0.1887 -0.4942 -0.8861
3 Li :py 2.3572 0.1597 0.0573
4 Li :py -0.6376 -0.0330 -0.0109
5 Li :dyz -0.1249 2.5907 -1.7464
6 Li :dyz 0.2632 -10.4294 5.5651
7 Li :dyz -0.0168 1.2078 -0.8201
8 Li :fxxy 0.1721 0.0036 -0.0092
9 Li :fyyy 0.1721 0.0036 -0.0092
10 Li :fyzz 0.1913 -0.0896 0.0429
11 Li :fxxy -0.4770 0.0522 0.1335
12 Li :fyyy -0.4770 0.0522 0.1335
13 Li :fyzz -0.5206 -0.3868 -0.4914
14 Li :g500 -0.0342 0.8766 -0.6327
15 Li :g500 -0.0342 0.8766 -0.6327
16 Li :g500 -0.0338 0.8966 -0.6205
17 H :py 0.0470 0.7198 0.8258
18 H :py -0.1742 -2.6459 -3.0618
19 H :py 0.0939 1.9987 2.4441
21 H :dyz 0.0152 -0.0097 -0.0279
22 H :fxxy 0.0175 0.2645 0.3067
23 H :fyyy 0.0175 0.2645 0.3067
24 H :fyzz 0.0170 0.2701 0.3047
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8077 -1.6844 -0.8145 3.0912 -0.0834 0.0000 0.2402
2 Li :dxy 3.6237 7.7924 3.8331 -11.5075 0.3376 -0.0000 -0.8703
3 Li :dxy -1.8085 -1.6580 -0.7468 1.4427 -0.0398 0.0000 0.0917
4 Li :fxyz -0.0274 0.1585 -0.3690 -0.1448 -0.3649 0.0000 1.5483
5 Li :fxyz 0.0847 -0.5908 1.1409 0.0829 0.2933 -0.0000 -0.9855
6 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 0.2887 0.0588
7 Li :g500 -0.2759 -0.5879 -0.2824 1.0738 -0.1401 -0.2887 0.0588
8 Li :g500 -0.2758 -0.5774 -0.3144 1.0817 0.6266 0.0000 0.2450
9 H :dxy 0.0000 -0.0006 0.0012 0.0009 0.0131 0.0000 0.0021
10 H :dxy -0.0003 0.0029 0.0033 -0.0039 -0.0840 -0.0000 -0.0085
11 H :fxyz -0.0004 0.0021 -0.0054 -0.0003 0.0172 -0.0000 0.0156
Orbital 8 9 10
1 Li :dxy -0.8223 -0.1499 0.1223
2 Li :dxy 9.9208 0.3404 -0.1281
3 Li :dxy -0.9581 -0.0197 0.0164
4 Li :fxyz -0.0008 -0.4613 0.2332
5 Li :fxyz -0.0071 0.0436 -0.1330
6 Li :g500 -1.0954 -0.0002 -0.0016
7 Li :g500 -1.0954 -0.0002 -0.0016
8 Li :g500 -1.1022 -0.3732 0.0777
9 H :dxy -0.0023 -0.1565 -0.0619
10 H :dxy 0.0203 1.3175 -0.0891
11 H :fxyz -0.0020 0.0090 1.0148
Total CPU time used in SIRIUS : 1.45 seconds
Total wall time used in SIRIUS : 0.44 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4354
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0143888301919510
Iter. 1: Coupled cluster CC2 energy : -8.0143853874893782
Iter. 2: Coupled cluster CC2 energy : -8.0144676531485732
Iter. 3: Coupled cluster CC2 energy : -8.0144718850050030
Iter. 4: Coupled cluster CC2 energy : -8.0144702706779913
Iter. 5: Coupled cluster CC2 energy : -8.0144706283144096
Iter. 6: Coupled cluster CC2 energy : -8.0144707289967343
Iter. 7: Coupled cluster CC2 energy : -8.0144707132126420
Iter. 8: Coupled cluster CC2 energy : -8.0144707146613410
CC2 energy converged to within 0.10D-07 is -8.014470714661
Final 2-norm of the CC vector function: 2.38333487D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9850879447
Total MP2 energy: -8.0143888302
Total CC2 energy: -8.0144707147
+--------------------------------------------+
! 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 0.1490946423 4.0570715948
2 0.2329381084 6.3385683660
3 0.2498212163 6.7979811015
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.865376072377629
@@ 1 2 -7.781532606218219
@@ 1 3 -7.764649498326203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9218 %
Double Excitation Contribution : 4.0782 %
||T1||/||T2|| : 4.8498
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 | | 0.854093 |
| 1 1 | 2 1 | 2 | | -0.238097 |
| 1 1 | 3 1 | 3 | | -0.371957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.076575 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.105513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058978 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.064954 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.045590 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.042048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6641 %
Double Excitation Contribution : 4.3359 %
||T1||/||T2|| : 4.6971
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 | | 0.204883 |
| 1 1 | 2 1 | 2 | | 0.903496 |
| 1 1 | 6 1 | 6 | | 0.207236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082212 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088929 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.063637 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.085303 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.060168 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.042200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2277 %
Double Excitation Contribution : 3.7723 %
||T1||/||T2|| : 5.0506
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 | | 0.429315 |
| 1 1 | 3 1 | 3 | | 0.849156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048956 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.039458 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.078745 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064483 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078941 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.051254 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.040229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038845
--------------------------
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 0.1307707101 3.5584520358
2 0.2172054805 5.9104617830
3 0.2435046400 6.6260983170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883700004566634
@@ 1 2 -7.797265234140200
@@ 1 3 -7.770966074623067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4893 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5107 %
||T1||/||T2|| : 13.9575
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 | | 0.810849 |
| 1 1 | 3 1 | 3 | | -0.466453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017629 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025418 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026503 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021740 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019660 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.015475 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.019879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2806 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7194 %
||T1||/||T2|| : 11.7472
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 | | 0.802697 |
| 1 1 | 3 1 | 3 | | -0.361694 |
| 1 1 | 4 1 | 4 | | 0.224100 |
| 1 1 | 7 1 | 7 | | -0.286875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032356 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.020506 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027008 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025931 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031549 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026188 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.017535 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.018676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8894 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1106 %
||T1||/||T2|| : 9.4363
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 | | 0.552274 |
| 1 1 | 2 1 | 2 | | 0.403542 |
| 1 1 | 3 1 | 3 | | 0.625187 |
| 1 1 | 6 1 | 6 | | 0.274669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059506 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029602 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031839 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026872 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.022149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021077
*******************************************************************************
--------------------------
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 0.1844472069 5.0190638141
2 0.2619464716 7.1279260819
3 0.3082766936 8.3886355534
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.830023507734492
@@ 2 2 -7.752524243032247
@@ 2 3 -7.706194021029567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3973 %
Double Excitation Contribution : 4.6027 %
||T1||/||T2|| : 4.5526
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 | | 0.776626 |
| 2 1 | 2 1 | 2 | | -0.539874 |
| 2 1 | 3 1 | 3 | | 0.197605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.074245 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.073519 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064194 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064051 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.048137 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052493 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.049601 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5339 %
Double Excitation Contribution : 4.4661 %
||T1||/||T2|| : 4.6250
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 | | 0.579917 |
| 2 1 | 2 1 | 2 | | 0.742450 |
| 2 1 | 4 1 | 4 | | 0.242765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.057124 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.056594 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046539 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059046 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042337 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064367 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069556 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.056046 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059414 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.044676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9494 %
Double Excitation Contribution : 4.0506 %
||T1||/||T2|| : 4.8670
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 | | 0.948533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.064807 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.073822 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065576 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088567 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.060276 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.044320 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.049195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040252
*******************************************************************************
--------------------------
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 0.1670114113 4.5446116806
2 0.2554598485 6.9514160875
3 0.2952379443 8.0338331366
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.847459303353267
@@ 2 2 -7.759010866170727
@@ 2 3 -7.719232770329453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5734 %
||T1||/||T2|| : 13.1685
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 | | 0.691827 |
| 2 1 | 2 1 | 2 | | -0.589531 |
| 2 1 | 3 1 | 3 | | 0.327847 |
| 2 1 | 4 1 | 4 | | -0.201089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.023352 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025390 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020887 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025311 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018981 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.015891 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.016337 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9657 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0343 %
||T1||/||T2|| : 9.7819
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 | | 0.706205 |
| 2 1 | 2 1 | 2 | | 0.600608 |
| 2 1 | 3 1 | 3 | | -0.233370 |
| 2 1 | 4 1 | 4 | | 0.243036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034166 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037387 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029701 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035914 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026779 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.024318 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.023175 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1757 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8243 %
||T1||/||T2|| : 10.9688
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 | | 0.414332 |
| 2 1 | 3 1 | 3 | | 0.875959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.020173 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018726 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021645 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.033130 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033106 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.026059 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.027993 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.025139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018158
*******************************************************************************
--------------------------
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 0.1844472069 5.0190638141
2 0.2619464716 7.1279260819
3 0.3082766936 8.3886355534
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.830023507734490
@@ 3 2 -7.752524243032244
@@ 3 3 -7.706194021029573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3973 %
Double Excitation Contribution : 4.6027 %
||T1||/||T2|| : 4.5526
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 | | 0.776626 |
| 3 1 | 2 1 | 2 | | -0.539874 |
| 3 1 | 3 1 | 3 | | 0.197605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.074245 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.073519 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064194 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064051 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.048137 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052493 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.049601 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5339 %
Double Excitation Contribution : 4.4661 %
||T1||/||T2|| : 4.6250
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 | | 0.579917 |
| 3 1 | 2 1 | 2 | | 0.742450 |
| 3 1 | 4 1 | 4 | | 0.242765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.057124 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.056594 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046539 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059046 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042337 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064367 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069556 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.056046 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059414 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.044676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9494 %
Double Excitation Contribution : 4.0506 %
||T1||/||T2|| : 4.8670
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 | | 0.948533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.064807 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.073822 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.065576 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088567 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.060276 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.044320 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.049195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040252
*******************************************************************************
--------------------------
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 0.1670114113 4.5446116806
2 0.2554598485 6.9514160875
3 0.2952379443 8.0338331366
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.847459303353268
@@ 3 2 -7.759010866170725
@@ 3 3 -7.719232770329455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5734 %
||T1||/||T2|| : 13.1685
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 | | 0.691827 |
| 3 1 | 2 1 | 2 | | -0.589531 |
| 3 1 | 3 1 | 3 | | 0.327847 |
| 3 1 | 4 1 | 4 | | -0.201089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.023352 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025390 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020887 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025311 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018981 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.015891 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.016337 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9657 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0343 %
||T1||/||T2|| : 9.7819
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 | | 0.706205 |
| 3 1 | 2 1 | 2 | | 0.600608 |
| 3 1 | 3 1 | 3 | | -0.233370 |
| 3 1 | 4 1 | 4 | | 0.243036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034166 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037387 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029701 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035914 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026779 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.024318 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.023175 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1757 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8243 %
||T1||/||T2|| : 10.9688
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 | | 0.414332 |
| 3 1 | 3 1 | 3 | | 0.875959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.020173 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018726 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.021645 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.033130 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033106 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.026059 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.027993 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.025139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018158
*******************************************************************************
--------------------------
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 0.3060167914 8.3271404863
2 0.5677590857 15.4495106209
3 0.5888922345 16.0245728519
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.708453923232916
@@ 4 2 -7.446711628917352
@@ 4 3 -7.425578480137881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5521 %
Double Excitation Contribution : 4.4479 %
||T1||/||T2|| : 4.6349
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 | | 0.967823 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.084369 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085956 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.078047 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078019 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.059954 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043624 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.045891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9515 %
Double Excitation Contribution : 5.0485 %
||T1||/||T2|| : 4.3368
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 | | 0.794781 |
| 4 1 | 3 1 | 3 | | 0.542656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.047287 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.065731 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.067619 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.058315 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057345 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | 630 | -0.045057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5002 %
Double Excitation Contribution : 4.4998 %
||T1||/||T2|| : 4.6069
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 | | -0.556999 |
| 4 1 | 3 1 | 3 | | 0.799043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.047321 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.052640 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.052201 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.042909 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.050394 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | -0.054112 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.051115 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.058993 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.042909 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | 679 | -0.042901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042426
*******************************************************************************
--------------------------
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 0.3069348424 8.3521219253
2 0.5680595584 15.4576868966
3 0.5875809072 15.9888898196
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.707535872213279
@@ 4 2 -7.446411156304864
@@ 4 3 -7.426889807484114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1156 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8844 %
||T1||/||T2|| : 10.5862
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 | | 0.984731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.037647 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.039753 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.033212 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038558 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.028768 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022613 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.020557 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.023800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2005 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7995 %
||T1||/||T2|| : 11.1392
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 | | 0.731678 |
| 4 1 | 3 1 | 3 | | 0.656641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.027331 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.028037 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024704 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025161 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018688 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.018146 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019266 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1808 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8192 %
||T1||/||T2|| : 11.0032
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 | | -0.664481 |
| 4 1 | 3 1 | 3 | | 0.737682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.027162 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.027926 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.023917 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025124 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018548 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.023644 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.024718 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.020248 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022728 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.018500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018102
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 : -8.0144707146613410
Iter. 1: Coupled cluster CCSD energy : -8.0192258251608379
Iter. 2: Coupled cluster CCSD energy : -8.0218398509387576
Iter. 3: Coupled cluster CCSD energy : -8.0219120017985244
Iter. 4: Coupled cluster CCSD energy : -8.0219411159559026
Iter. 5: Coupled cluster CCSD energy : -8.0219512294203685
Iter. 6: Coupled cluster CCSD energy : -8.0219510272021406
Iter. 7: Coupled cluster CCSD energy : -8.0219505470375996
Iter. 8: Coupled cluster CCSD energy : -8.0219518198771258
Iter. 9: Coupled cluster CCSD energy : -8.0219518148081512
CCSD energy converged to within 0.10D-07 is -8.021951814808
Final 2-norm of the CC vector function: 6.76053583D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0144707147
Total CCSD energy: -8.0219518148
+--------------------------------------------+
! 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 0.1400404666 3.8106949426
2 0.2258507988 6.1457128590
3 0.2437768922 6.6335066754
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.881911348170014
@@ 1 2 -7.796101016053976
@@ 1 3 -7.778174922600181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8854 %
Double Excitation Contribution : 9.1146 %
||T1||/||T2|| : 3.1577
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 | | 0.825345 |
| 1 1 | 2 1 | 2 | | -0.229778 |
| 1 1 | 3 1 | 3 | | -0.372931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089365 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138329 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.089229 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103584 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.068962 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076578 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.061393 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.073601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2696 %
Double Excitation Contribution : 8.7304 %
||T1||/||T2|| : 3.2333
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 | | 0.877910 |
| 1 1 | 3 1 | 3 | | -0.209562 |
| 1 1 | 6 1 | 6 | | 0.203494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097854 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.111154 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.087462 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.118805 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088606 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066600 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.069677 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.076034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4488 %
Double Excitation Contribution : 7.5512 %
||T1||/||T2|| : 3.4990
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 | | 0.448854 |
| 1 1 | 3 1 | 3 | | 0.811616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.095819 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.085854 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115374 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.073780 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071508 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.062255 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.070096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192301
Printed all double excitations greater than 0.054959
--------------------------
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 0.1271090398 3.4588129190
2 0.2127638276 5.7895982583
3 0.2385103446 6.4901966251
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894842774990330
@@ 1 2 -7.809187987227209
@@ 1 3 -7.783441470202326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7183 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2817 %
||T1||/||T2|| : 8.7763
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 | | 0.815926 |
| 1 1 | 3 1 | 3 | | -0.455886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023720 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035082 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041792 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033915 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031237 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027900 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.036392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3375 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6625 %
||T1||/||T2|| : 7.6910
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 | | 0.812768 |
| 1 1 | 3 1 | 3 | | -0.359136 |
| 1 1 | 4 1 | 4 | | 0.219852 |
| 1 1 | 7 1 | 7 | | -0.276833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043215 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036537 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038813 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029765 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.031723 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9020 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0980 %
||T1||/||T2|| : 6.8312
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 | | 0.545503 |
| 1 1 | 2 1 | 2 | | 0.361693 |
| 1 1 | 3 1 | 3 | | 0.649361 |
| 1 1 | 6 1 | 6 | | 0.270095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068098 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035606 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043925 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030002 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028969
*******************************************************************************
--------------------------
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 0.1757192576 4.7815642309
2 0.2554135006 6.9501548970
3 0.2999070850 8.1608869169
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846232557236091
@@ 2 2 -7.766538314216620
@@ 2 3 -7.722044729819064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 2 1 | 2 1 | 2 | | -0.537023 |
| 2 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 2 1 | 2 1 | 2 | | 0.708513 |
| 2 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
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 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.092094 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.108044 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093598 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129226 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.091789 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.068639 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.077155 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.085286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
*******************************************************************************
--------------------------
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 0.1610693174 4.3829190796
2 0.2500299616 6.8036613493
3 0.2883066272 7.8452224025
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.860882497428781
@@ 2 2 -7.771921853201542
@@ 2 3 -7.733645187628206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 2 1 | 2 1 | 2 | | -0.588885 |
| 2 1 | 3 1 | 3 | | 0.316478 |
| 2 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 2 1 | 2 1 | 2 | | 0.608630 |
| 2 1 | 3 1 | 3 | | -0.214944 |
| 2 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9975 %
||T1||/||T2|| : 7.0045
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 | | 0.382351 |
| 2 1 | 3 1 | 3 | | 0.883408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029131 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.047169 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049792 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039432 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.048345 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.039257 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032687 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.030695 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.034232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028266
*******************************************************************************
--------------------------
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 0.1757192576 4.7815642309
2 0.2554135006 6.9501548970
3 0.2999070850 8.1608869169
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846232557236090
@@ 3 2 -7.766538314216623
@@ 3 3 -7.722044729819039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 3 1 | 2 1 | 2 | | -0.537023 |
| 3 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 3 1 | 2 1 | 2 | | 0.708513 |
| 3 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
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 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.092094 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.108044 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093598 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129226 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.091789 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.068639 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.077155 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.085286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
*******************************************************************************
--------------------------
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 0.1610693174 4.3829190796
2 0.2500299616 6.8036613493
3 0.2883066272 7.8452224025
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.860882497428779
@@ 3 2 -7.771921853201545
@@ 3 3 -7.733645187628184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 3 1 | 2 1 | 2 | | -0.588885 |
| 3 1 | 3 1 | 3 | | 0.316478 |
| 3 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 3 1 | 2 1 | 2 | | 0.608630 |
| 3 1 | 3 1 | 3 | | -0.214944 |
| 3 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9975 %
||T1||/||T2|| : 7.0045
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 | | 0.382351 |
| 3 1 | 3 1 | 3 | | 0.883408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029131 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.047169 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049792 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039432 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.048345 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.039257 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032687 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.030695 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.034232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028266
*******************************************************************************
--------------------------
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 0.2987317241 8.1289037203
2 0.5471395045 14.8884232746
3 0.5736541032 15.6099222054
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.723220090704922
@@ 4 2 -7.474812310262239
@@ 4 3 -7.448297711623004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2628 %
Double Excitation Contribution : 8.7372 %
||T1||/||T2|| : 3.2319
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 | | 0.945267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.102001 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.112631 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096963 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119060 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.087815 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.078015 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.074100 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.086246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9167 %
Double Excitation Contribution : 38.0833 %
||T1||/||T2|| : 1.2751
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 | | 0.457135 |
| 4 1 | 3 1 | 3 | | 0.622594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.134504 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162917 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.138228 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.162917 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187752 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.170706 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.138229 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.170705 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.129973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9036
Printed all single excitations greater than 0.157374
Printed all double excitations greater than 0.123423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8399 %
Double Excitation Contribution : 21.1601 %
||T1||/||T2|| : 1.9303
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 | | -0.829031 |
| 4 1 | 3 1 | 3 | | 0.311504 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.108558 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111066 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.107684 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.111067 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.102491 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.107684 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.102491 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.101458 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.099192 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.106493 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093896 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.103924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.177584
Printed all double excitations greater than 0.092000
*******************************************************************************
--------------------------
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 0.2985784503 8.1247329270
2 0.5593553968 15.2208346133
3 0.5787605173 15.7488748022
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.723373364542568
@@ 4 2 -7.462596417970626
@@ 4 3 -7.443191297495105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1779 %
||T1||/||T2|| : 6.7019
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 | | 0.977987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.052012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.057609 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048971 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061117 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.045046 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.040436 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.037980 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.044565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1446 %
||T1||/||T2|| : 6.7548
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 | | 0.747865 |
| 4 1 | 3 1 | 3 | | 0.626996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.039981 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.043485 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038046 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043712 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031111 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.032576 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.034507 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.032052 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034437 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029661 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8247 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1753 %
||T1||/||T2|| : 6.7061
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 | | -0.632791 |
| 4 1 | 3 1 | 3 | | 0.755909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.034418 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037793 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033015 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038878 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.029648 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.038057 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.041946 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034778 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043907 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.032524 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.031503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029498
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 : -8.0219518148081512
Iter. 1: Coupled cluster CC3 energy : -8.0219518029437697
Iter. 2: Coupled cluster CC3 energy : -8.0219518061001747
CC3 energy converged to within 0.10D-07 is -8.021951806100
Final 2-norm of the CC vector function: 1.19434109D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0219518148
Total CC3 energy: -8.0219518061
+--------------------------------------------+
! 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= 0.243777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1400405813 3.8106980638
2 0.2258507621 6.1457118621
3 0.2437769221 6.6335074884
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.881911224759907
@@ 1 2 -7.796101043981967
@@ 1 3 -7.778174884014641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8854 %
Double Excitation Contribution : 9.1146 %
||T1||/||T2|| : 3.1577
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 | | 0.825345 |
| 1 1 | 2 1 | 2 | | -0.229778 |
| 1 1 | 3 1 | 3 | | -0.372931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089365 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138329 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.089229 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103584 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.068962 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076578 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.061393 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.073601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2696 %
Double Excitation Contribution : 8.7304 %
||T1||/||T2|| : 3.2333
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 | | 0.877910 |
| 1 1 | 3 1 | 3 | | -0.209563 |
| 1 1 | 6 1 | 6 | | 0.203493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097854 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.111154 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.087462 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.118805 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088606 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066600 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.069677 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.076034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4488 %
Double Excitation Contribution : 7.5512 %
||T1||/||T2|| : 3.4990
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 | | 0.448855 |
| 1 1 | 3 1 | 3 | | 0.811615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.095819 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.085854 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115373 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.073780 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071508 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.062255 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.070096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192301
Printed all double excitations greater than 0.054959
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= 0.243777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140041 3.810698
2 0.225851 6.145712
3 0.243777 6.633507
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 -7.778174884014589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8854 %
Double Excitation Contribution : 9.1146 %
||T1||/||T2|| : 3.1577
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 | | 0.825345 |
| 1 1 | 2 1 | 2 | | -0.229778 |
| 1 1 | 3 1 | 3 | | -0.372931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089365 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138329 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.089229 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103584 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.068962 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076578 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.061393 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.073601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2696 %
Double Excitation Contribution : 8.7304 %
||T1||/||T2|| : 3.2333
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 | | 0.877910 |
| 1 1 | 3 1 | 3 | | -0.209563 |
| 1 1 | 6 1 | 6 | | 0.203493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097854 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.111154 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.087462 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.118805 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088606 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066600 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.069677 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.076034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4488 %
Double Excitation Contribution : 7.5512 %
||T1||/||T2|| : 3.4990
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 | | 0.448855 |
| 1 1 | 3 1 | 3 | | 0.811615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.095819 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.085854 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115373 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.073780 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071508 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.062255 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.070096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192301
Printed all double excitations greater than 0.054959
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= 0.225851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140041 3.810698
2 0.225851 6.145712
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 -7.796101043981174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8854 %
Double Excitation Contribution : 9.1146 %
||T1||/||T2|| : 3.1577
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 | | 0.825345 |
| 1 1 | 2 1 | 2 | | -0.229778 |
| 1 1 | 3 1 | 3 | | -0.372931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089365 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138329 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.089229 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103584 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.068962 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076578 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.061393 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.073601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2696 %
Double Excitation Contribution : 8.7304 %
||T1||/||T2|| : 3.2333
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 | | 0.877910 |
| 1 1 | 3 1 | 3 | | -0.209563 |
| 1 1 | 6 1 | 6 | | 0.203493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097854 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.111154 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.087462 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.118805 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088606 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066600 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.069677 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.076034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059095
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140041 3.810698
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 -7.881911224759892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8854 %
Double Excitation Contribution : 9.1146 %
||T1||/||T2|| : 3.1577
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 | | 0.825345 |
| 1 1 | 2 1 | 2 | | -0.229778 |
| 1 1 | 3 1 | 3 | | -0.372931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089365 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138329 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.089229 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103584 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.068962 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076578 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.061393 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.073601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060381
--------------------------
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= 0.238510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1271090071 3.4588120290
2 0.2127640142 5.7896033360
3 0.2385103776 6.4901975219
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894842798991205
@@ 1 2 -7.809187791917029
@@ 1 3 -7.783441428536950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7183 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2817 %
||T1||/||T2|| : 8.7763
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 | | 0.815926 |
| 1 1 | 3 1 | 3 | | -0.455886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023720 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035082 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041792 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033915 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031237 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027900 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.036392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3375 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6625 %
||T1||/||T2|| : 7.6910
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 | | 0.812768 |
| 1 1 | 3 1 | 3 | | -0.359136 |
| 1 1 | 4 1 | 4 | | 0.219852 |
| 1 1 | 7 1 | 7 | | -0.276833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043215 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036537 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038813 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029765 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.031723 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9020 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0980 %
||T1||/||T2|| : 6.8312
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 | | 0.545503 |
| 1 1 | 2 1 | 2 | | 0.361691 |
| 1 1 | 3 1 | 3 | | 0.649362 |
| 1 1 | 6 1 | 6 | | 0.270094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068098 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035606 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043925 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030002 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028969
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= 0.238510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127109 3.458812
2 0.212764 5.789603
3 0.238510 6.490198
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 -7.783441428536932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7183 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2817 %
||T1||/||T2|| : 8.7763
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 | | 0.815926 |
| 1 1 | 3 1 | 3 | | -0.455886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023720 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035082 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041792 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033915 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031237 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027900 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.036392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3375 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6625 %
||T1||/||T2|| : 7.6910
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 | | 0.812768 |
| 1 1 | 3 1 | 3 | | -0.359136 |
| 1 1 | 4 1 | 4 | | 0.219852 |
| 1 1 | 7 1 | 7 | | -0.276833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043215 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036537 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038813 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029765 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.031723 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9020 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0980 %
||T1||/||T2|| : 6.8312
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 | | 0.545503 |
| 1 1 | 2 1 | 2 | | 0.361691 |
| 1 1 | 3 1 | 3 | | 0.649362 |
| 1 1 | 6 1 | 6 | | 0.270094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068098 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035606 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043925 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030002 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028969
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= 0.212764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127109 3.458812
2 0.212764 5.789603
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 -7.809187791917036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7183 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2817 %
||T1||/||T2|| : 8.7763
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 | | 0.815926 |
| 1 1 | 3 1 | 3 | | -0.455886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023720 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035082 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041792 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033915 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031237 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027900 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.036392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3375 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6625 %
||T1||/||T2|| : 7.6910
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 | | 0.812768 |
| 1 1 | 3 1 | 3 | | -0.359136 |
| 1 1 | 4 1 | 4 | | 0.219852 |
| 1 1 | 7 1 | 7 | | -0.276833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043215 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041704 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036537 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048544 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038813 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029765 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.031723 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127109 3.458812
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 -7.894842798991205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7183 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2817 %
||T1||/||T2|| : 8.7763
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 | | 0.815926 |
| 1 1 | 3 1 | 3 | | -0.455886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023720 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035082 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041792 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033915 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031237 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.027900 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.036392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022642
*******************************************************************************
--------------------------
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= 0.299907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757193081 4.7815656051
2 0.2554135505 6.9501562563
3 0.2999071271 8.1608880620
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846232498027870
@@ 2 2 -7.766538255556126
@@ 2 3 -7.722044679030751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 2 1 | 2 1 | 2 | | -0.537023 |
| 2 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 2 1 | 2 1 | 2 | | 0.708513 |
| 2 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
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 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.092094 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.108044 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093598 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129226 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.091789 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.068639 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.077155 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.085286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
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= 0.299907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175719 4.781566
2 0.255414 6.950156
3 0.299907 8.160888
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 -7.722044679030752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 2 1 | 2 1 | 2 | | -0.537023 |
| 2 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 2 1 | 2 1 | 2 | | 0.708513 |
| 2 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
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 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.092094 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.108044 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093598 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129226 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.091789 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.068639 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.077155 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.085286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
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= 0.255414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175719 4.781566
2 0.255414 6.950156
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 -7.766538255556126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 2 1 | 2 1 | 2 | | -0.537023 |
| 2 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 2 1 | 2 1 | 2 | | 0.708513 |
| 2 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175719 4.781566
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 -7.846232498027870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 2 1 | 2 1 | 2 | | -0.537023 |
| 2 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
*******************************************************************************
--------------------------
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= 0.288307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1610693591 4.3829202152
2 0.2500299900 6.8036621218
3 0.2883066773 7.8452237669
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.860882446991332
@@ 2 2 -7.771921816105512
@@ 2 3 -7.733645128776783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 2 1 | 2 1 | 2 | | -0.588885 |
| 2 1 | 3 1 | 3 | | 0.316478 |
| 2 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 2 1 | 2 1 | 2 | | 0.608630 |
| 2 1 | 3 1 | 3 | | -0.214944 |
| 2 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9975 %
||T1||/||T2|| : 7.0045
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 | | 0.382352 |
| 2 1 | 3 1 | 3 | | 0.883407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029131 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.047169 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049792 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039432 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.048345 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.039257 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032687 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.030695 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.034232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028266
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= 0.288307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161069 4.382920
2 0.250030 6.803662
3 0.288307 7.845224
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 -7.733645128776784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 2 1 | 2 1 | 2 | | -0.588885 |
| 2 1 | 3 1 | 3 | | 0.316478 |
| 2 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 2 1 | 2 1 | 2 | | 0.608630 |
| 2 1 | 3 1 | 3 | | -0.214944 |
| 2 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9975 %
||T1||/||T2|| : 7.0045
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 | | 0.382352 |
| 2 1 | 3 1 | 3 | | 0.883407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029131 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.047169 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049792 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039432 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.048345 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.039257 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032687 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.030695 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.034232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028266
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= 0.250030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161069 4.382920
2 0.250030 6.803662
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 -7.771921816105513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 2 1 | 2 1 | 2 | | -0.588885 |
| 2 1 | 3 1 | 3 | | 0.316478 |
| 2 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 2 1 | 2 1 | 2 | | 0.608630 |
| 2 1 | 3 1 | 3 | | -0.214944 |
| 2 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161069 4.382920
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 -7.860882446991332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 2 1 | 2 1 | 2 | | -0.588885 |
| 2 1 | 3 1 | 3 | | 0.316478 |
| 2 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
*******************************************************************************
--------------------------
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= 0.299907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757193081 4.7815656051
2 0.2554135505 6.9501562563
3 0.2999071271 8.1608880620
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846232498027870
@@ 3 2 -7.766538255556127
@@ 3 3 -7.722044679030745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 3 1 | 2 1 | 2 | | -0.537023 |
| 3 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 3 1 | 2 1 | 2 | | 0.708513 |
| 3 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
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 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.092094 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.108044 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093598 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129226 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.091789 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.068639 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.077155 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.085286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
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= 0.299907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175719 4.781566
2 0.255414 6.950156
3 0.299907 8.160888
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 -7.722044679030745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 3 1 | 2 1 | 2 | | -0.537023 |
| 3 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 3 1 | 2 1 | 2 | | 0.708513 |
| 3 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
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 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.092094 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.108044 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093598 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129226 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.091789 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.068639 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.077155 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.085286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
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= 0.255414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175719 4.781566
2 0.255414 6.950156
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 -7.766538255556128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 3 1 | 2 1 | 2 | | -0.537023 |
| 3 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4208 %
Double Excitation Contribution : 8.5792 %
||T1||/||T2|| : 3.2644
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 | | 0.587075 |
| 3 1 | 2 1 | 2 | | 0.708513 |
| 3 1 | 4 1 | 4 | | 0.241479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.061102 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.068869 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.080196 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.062040 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078324 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.086623 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.074591 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086044 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062355 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.065004 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175719 4.781566
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 -7.846232498027870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6153 %
Double Excitation Contribution : 9.3847 %
||T1||/||T2|| : 3.1074
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 | | 0.744505 |
| 3 1 | 2 1 | 2 | | -0.537023 |
| 3 1 | 3 1 | 3 | | 0.204474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084832 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.092188 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079942 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094641 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068755 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.064682 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.069649 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066240 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069444 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063008 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.064540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
*******************************************************************************
--------------------------
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= 0.288307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1610693591 4.3829202152
2 0.2500299900 6.8036621218
3 0.2883066773 7.8452237669
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.860882446991332
@@ 3 2 -7.771921816105514
@@ 3 3 -7.733645128776778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 3 1 | 2 1 | 2 | | -0.588885 |
| 3 1 | 3 1 | 3 | | 0.316478 |
| 3 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 3 1 | 2 1 | 2 | | 0.608630 |
| 3 1 | 3 1 | 3 | | -0.214944 |
| 3 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9975 %
||T1||/||T2|| : 7.0045
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 | | 0.382352 |
| 3 1 | 3 1 | 3 | | 0.883407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029131 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.047169 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049792 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039432 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.048345 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.039257 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032687 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.030695 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.034232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028266
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= 0.288307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161069 4.382920
2 0.250030 6.803662
3 0.288307 7.845224
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 -7.733645128776778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 3 1 | 2 1 | 2 | | -0.588885 |
| 3 1 | 3 1 | 3 | | 0.316478 |
| 3 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 3 1 | 2 1 | 2 | | 0.608630 |
| 3 1 | 3 1 | 3 | | -0.214944 |
| 3 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9975 %
||T1||/||T2|| : 7.0045
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 | | 0.382352 |
| 3 1 | 3 1 | 3 | | 0.883407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029131 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.047169 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.049792 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039432 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.048345 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.039257 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032687 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.030695 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.034232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028266
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= 0.250030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161069 4.382920
2 0.250030 6.803662
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 -7.771921816105514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 3 1 | 2 1 | 2 | | -0.588885 |
| 3 1 | 3 1 | 3 | | 0.316478 |
| 3 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0814 %
||T1||/||T2|| : 6.8590
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 | | 0.696526 |
| 3 1 | 2 1 | 2 | | 0.608630 |
| 3 1 | 3 1 | 3 | | -0.214944 |
| 3 1 | 4 1 | 4 | | 0.249294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037883 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043314 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035956 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048106 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036866 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.029766 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.032191 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031478 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.033511 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028860 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161069 4.382920
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 -7.860882446991332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3155 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6845 %
||T1||/||T2|| : 7.6396
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 | | 0.692191 |
| 3 1 | 2 1 | 2 | | -0.588885 |
| 3 1 | 3 1 | 3 | | 0.316478 |
| 3 1 | 4 1 | 4 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034203 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038127 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032211 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040555 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029959 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.027145 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.029945 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026964 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029840 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025958
*******************************************************************************
--------------------------
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= 0.573654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2987317705 8.1289049830
2 0.5471395247 14.8884238222
3 0.5736541433 15.6099232958
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.723220035591996
@@ 4 2 -7.474812281433655
@@ 4 3 -7.448297662843384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2628 %
Double Excitation Contribution : 8.7372 %
||T1||/||T2|| : 3.2319
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 | | 0.945267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.102001 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.112631 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096963 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119060 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.087815 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.078015 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.074100 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.086246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9167 %
Double Excitation Contribution : 38.0833 %
||T1||/||T2|| : 1.2751
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 | | 0.457134 |
| 4 1 | 3 1 | 3 | | 0.622595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.134504 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162917 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.138228 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.162917 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187752 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.170706 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.138229 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.170706 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.129973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9036
Printed all single excitations greater than 0.157374
Printed all double excitations greater than 0.123423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8399 %
Double Excitation Contribution : 21.1601 %
||T1||/||T2|| : 1.9303
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 | | -0.829031 |
| 4 1 | 3 1 | 3 | | 0.311503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.108558 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111066 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.107684 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.111067 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.102491 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.107684 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.102491 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.101458 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.099192 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.106493 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093896 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.103924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.177584
Printed all double excitations greater than 0.092000
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= 0.573654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298732 8.128905
2 0.547140 14.888424
3 0.573654 15.609923
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 -7.448297662843383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2628 %
Double Excitation Contribution : 8.7372 %
||T1||/||T2|| : 3.2319
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 | | 0.945267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.102001 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.112631 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096963 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119060 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.087815 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.078015 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.074100 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.086246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9167 %
Double Excitation Contribution : 38.0833 %
||T1||/||T2|| : 1.2751
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 | | 0.457134 |
| 4 1 | 3 1 | 3 | | 0.622595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.134504 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162917 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.138228 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.162917 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187752 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.170706 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.138229 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.170706 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.129973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9036
Printed all single excitations greater than 0.157374
Printed all double excitations greater than 0.123423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8399 %
Double Excitation Contribution : 21.1601 %
||T1||/||T2|| : 1.9303
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 | | -0.829031 |
| 4 1 | 3 1 | 3 | | 0.311503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.108558 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111066 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.107684 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.111067 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.102491 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.107684 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.102491 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.101458 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.099192 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.106493 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093896 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.103924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.177584
Printed all double excitations greater than 0.092000
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= 0.547140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298732 8.128905
2 0.547140 14.888424
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 -7.474812281433656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2628 %
Double Excitation Contribution : 8.7372 %
||T1||/||T2|| : 3.2319
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 | | 0.945267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.102001 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.112631 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096963 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119060 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.087815 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.078015 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.074100 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.086246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9167 %
Double Excitation Contribution : 38.0833 %
||T1||/||T2|| : 1.2751
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 | | 0.457134 |
| 4 1 | 3 1 | 3 | | 0.622595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.134504 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162917 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.138228 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.162917 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187752 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.170706 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.138229 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.170706 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.129973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9036
Printed all single excitations greater than 0.157374
Printed all double excitations greater than 0.123423
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298732 8.128905
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 -7.723220035591995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2628 %
Double Excitation Contribution : 8.7372 %
||T1||/||T2|| : 3.2319
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 | | 0.945267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.102001 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.112631 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096963 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119060 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.087815 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.078015 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.074100 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.086246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059117
*******************************************************************************
--------------------------
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= 0.578761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2985784983 8.1247342343
2 0.5593554440 15.2208358977
3 0.5787605703 15.7488762452
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.723373307791952
@@ 4 2 -7.462596362061999
@@ 4 3 -7.443191235755340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1779 %
||T1||/||T2|| : 6.7019
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 | | 0.977987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.052012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.057609 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048971 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061117 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.045046 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.040436 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.037980 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.044565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1446 %
||T1||/||T2|| : 6.7548
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 | | 0.747865 |
| 4 1 | 3 1 | 3 | | 0.626996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.039981 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.043485 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038046 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043712 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031111 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.032576 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.034507 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.032052 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034437 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029661 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8247 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1753 %
||T1||/||T2|| : 6.7061
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 | | -0.632791 |
| 4 1 | 3 1 | 3 | | 0.755908 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.034418 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037793 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033015 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038878 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.029648 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.038057 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.041946 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034778 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043907 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.032524 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.031503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029498
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= 0.578761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298578 8.124734
2 0.559355 15.220836
3 0.578761 15.748876
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 -7.443191235755341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1779 %
||T1||/||T2|| : 6.7019
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 | | 0.977987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.052012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.057609 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048971 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061117 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.045046 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.040436 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.037980 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.044565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1446 %
||T1||/||T2|| : 6.7548
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 | | 0.747865 |
| 4 1 | 3 1 | 3 | | 0.626996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.039981 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.043485 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038046 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043712 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031111 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.032576 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.034507 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.032052 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034437 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029661 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8247 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1753 %
||T1||/||T2|| : 6.7061
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 | | -0.632791 |
| 4 1 | 3 1 | 3 | | 0.755908 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.034418 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037793 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033015 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038878 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.029648 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.038057 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.041946 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034778 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043907 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.032524 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.031503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029498
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= 0.559355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298578 8.124734
2 0.559355 15.220836
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 -7.462596362062002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1779 %
||T1||/||T2|| : 6.7019
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 | | 0.977987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.052012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.057609 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048971 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061117 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.045046 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.040436 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.037980 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.044565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8554 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1446 %
||T1||/||T2|| : 6.7548
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 | | 0.747865 |
| 4 1 | 3 1 | 3 | | 0.626996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.039981 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.043485 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038046 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043712 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031111 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.032576 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.034507 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.032052 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034437 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029661 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029289
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298578 8.124734
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 -7.723373307791952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1779 %
||T1||/||T2|| : 6.7019
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 | | 0.977987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.052012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.057609 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048971 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061117 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.045046 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.040436 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.037980 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.044565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9850879447
Total MP2 energy: -8.0143888302
Total CC2 energy: -8.0144707147
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1490946 | 4.05707 | 32722.491 | 95.92 |
| ^1A1 | 2 | 0.2329381 | 6.33857 | 51124.005 | 95.66 |
| ^1A1 | 3 | 0.2498212 | 6.79798 | 54829.419 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1307707 | 3.55845 | 28700.853 | 99.49 |
| ^3A1 | 2 | 0.2172055 | 5.91046 | 47671.092 | 99.28 |
| ^3A1 | 3 | 0.2435046 | 6.62610 | 53443.091 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1844472 | 5.01906 | 40481.482 | 95.40 |
| ^1B1 | 2 | 0.2619465 | 7.12793 | 57490.605 | 95.53 |
| ^1B1 | 3 | 0.3082767 | 8.38864 | 67658.913 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1670114 | 4.54461 | 36654.768 | 99.43 |
| ^3B1 | 2 | 0.2554598 | 6.95142 | 56066.956 | 98.97 |
| ^3B1 | 3 | 0.2952379 | 8.03383 | 64797.238 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1844472 | 5.01906 | 40481.482 | 95.40 |
| ^1B2 | 2 | 0.2619465 | 7.12793 | 57490.605 | 95.53 |
| ^1B2 | 3 | 0.3082767 | 8.38864 | 67658.913 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1670114 | 4.54461 | 36654.768 | 99.43 |
| ^3B2 | 2 | 0.2554598 | 6.95142 | 56066.956 | 98.97 |
| ^3B2 | 3 | 0.2952379 | 8.03383 | 64797.238 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3060168 | 8.32714 | 67162.922 | 95.55 |
| ^1A2 | 2 | 0.5677591 | 15.44951 | 124608.715 | 94.95 |
| ^1A2 | 3 | 0.5888922 | 16.02457 | 129246.905 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3069348 | 8.35212 | 67364.411 | 99.12 |
| ^3A2 | 2 | 0.5680596 | 15.45769 | 124674.661 | 99.20 |
| ^3A2 | 3 | 0.5875809 | 15.98889 | 128959.102 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8653760724
2 ^1A1 -7.7815326062
3 ^1A1 -7.7646494983
1 ^3A1 -7.8837000046
2 ^3A1 -7.7972652341
3 ^3A1 -7.7709660746
1 ^1B1 -7.8300235077
2 ^1B1 -7.7525242430
3 ^1B1 -7.7061940210
1 ^3B1 -7.8474593034
2 ^3B1 -7.7590108662
3 ^3B1 -7.7192327703
1 ^1B2 -7.8300235077
2 ^1B2 -7.7525242430
3 ^1B2 -7.7061940210
1 ^3B2 -7.8474593034
2 ^3B2 -7.7590108662
3 ^3B2 -7.7192327703
1 ^1A2 -7.7084539232
2 ^1A2 -7.4467116289
3 ^1A2 -7.4255784801
1 ^3A2 -7.7075358722
2 ^3A2 -7.4464111563
3 ^3A2 -7.4268898075
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0144707147
Total CCSD energy: -8.0219518148
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1400405 | 3.81069 | 30735.330 | 90.89 |
| ^1A1 | 2 | 0.2258508 | 6.14571 | 49568.520 | 91.27 |
| ^1A1 | 3 | 0.2437769 | 6.63351 | 53502.843 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1271090 | 3.45881 | 27897.209 | 98.72 |
| ^3A1 | 2 | 0.2127638 | 5.78960 | 46696.262 | 98.34 |
| ^3A1 | 3 | 0.2385103 | 6.49020 | 52346.969 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1757193 | 4.78156 | 38565.919 | 90.62 |
| ^1B1 | 2 | 0.2554135 | 6.95015 | 56056.783 | 91.42 |
| ^1B1 | 3 | 0.2999071 | 8.16089 | 65821.996 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1610693 | 4.38292 | 35350.629 | 98.32 |
| ^3B1 | 2 | 0.2500300 | 6.80366 | 54875.233 | 97.92 |
| ^3B1 | 3 | 0.2883066 | 7.84522 | 63275.990 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1757193 | 4.78156 | 38565.919 | 90.62 |
| ^1B2 | 2 | 0.2554135 | 6.95015 | 56056.783 | 91.42 |
| ^1B2 | 3 | 0.2999071 | 8.16089 | 65821.996 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1610693 | 4.38292 | 35350.629 | 98.32 |
| ^3B2 | 2 | 0.2500300 | 6.80366 | 54875.233 | 97.92 |
| ^3B2 | 3 | 0.2883066 | 7.84522 | 63275.990 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2987317 | 8.12890 | 65564.034 | 91.26 |
| ^1A2 | 2 | 0.5471395 | 14.88842 | 120083.240 | 61.92 |
| ^1A2 | 3 | 0.5736541 | 15.60992 | 125902.522 | 78.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2985785 | 8.12473 | 65530.395 | 97.82 |
| ^3A2 | 2 | 0.5593554 | 15.22083 | 122764.318 | 97.86 |
| ^3A2 | 3 | 0.5787605 | 15.74887 | 127023.250 | 97.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8819113482
2 ^1A1 -7.7961010161
3 ^1A1 -7.7781749226
1 ^3A1 -7.8948427750
2 ^3A1 -7.8091879872
3 ^3A1 -7.7834414702
1 ^1B1 -7.8462325572
2 ^1B1 -7.7665383142
3 ^1B1 -7.7220447298
1 ^3B1 -7.8608824974
2 ^3B1 -7.7719218532
3 ^3B1 -7.7336451876
1 ^1B2 -7.8462325572
2 ^1B2 -7.7665383142
3 ^1B2 -7.7220447298
1 ^3B2 -7.8608824974
2 ^3B2 -7.7719218532
3 ^3B2 -7.7336451876
1 ^1A2 -7.7232200907
2 ^1A2 -7.4748123103
3 ^1A2 -7.4482977116
1 ^3A2 -7.7233733645
2 ^3A2 -7.4625964180
3 ^3A2 -7.4431912975
Total SCF energy: -7.9850879447
Total RSTAR energy: -8.0219518148
Total CC3 energy: -8.0219518061
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1400406 | 3.81070 | 30735.355 | 90.89 |
| ^1A1 | 2 | 0.2258508 | 6.14571 | 49568.512 | 91.27 |
| ^1A1 | 3 | 0.2437769 | 6.63351 | 53502.850 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1271090 | 3.45881 | 27897.202 | 98.72 |
| ^3A1 | 2 | 0.2127640 | 5.78960 | 46696.303 | 98.34 |
| ^3A1 | 3 | 0.2385104 | 6.49020 | 52346.977 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1757193 | 4.78157 | 38565.930 | 90.62 |
| ^1B1 | 2 | 0.2554136 | 6.95016 | 56056.794 | 91.42 |
| ^1B1 | 3 | 0.2999071 | 8.16089 | 65822.006 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1610694 | 4.38292 | 35350.638 | 98.32 |
| ^3B1 | 2 | 0.2500300 | 6.80366 | 54875.239 | 97.92 |
| ^3B1 | 3 | 0.2883067 | 7.84522 | 63276.001 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1757193 | 4.78157 | 38565.930 | 90.62 |
| ^1B2 | 2 | 0.2554136 | 6.95016 | 56056.794 | 91.42 |
| ^1B2 | 3 | 0.2999071 | 8.16089 | 65822.006 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1610694 | 4.38292 | 35350.638 | 98.32 |
| ^3B2 | 2 | 0.2500300 | 6.80366 | 54875.239 | 97.92 |
| ^3B2 | 3 | 0.2883067 | 7.84522 | 63276.001 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2987318 | 8.12890 | 65564.045 | 91.26 |
| ^1A2 | 2 | 0.5471395 | 14.88842 | 120083.244 | 61.92 |
| ^1A2 | 3 | 0.5736541 | 15.60992 | 125902.530 | 78.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2985785 | 8.12473 | 65530.405 | 97.82 |
| ^3A2 | 2 | 0.5593554 | 15.22084 | 122764.329 | 97.86 |
| ^3A2 | 3 | 0.5787606 | 15.74888 | 127023.262 | 97.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8819112248
2 ^1A1 -7.7961010440
3 ^1A1 -7.7781748840
1 ^3A1 -7.8948427990
2 ^3A1 -7.8091877919
3 ^3A1 -7.7834414285
1 ^1B1 -7.8462324980
2 ^1B1 -7.7665382556
3 ^1B1 -7.7220446790
1 ^3B1 -7.8608824470
2 ^3B1 -7.7719218161
3 ^3B1 -7.7336451288
1 ^1B2 -7.8462324980
2 ^1B2 -7.7665382556
3 ^1B2 -7.7220446790
1 ^3B2 -7.8608824470
2 ^3B2 -7.7719218161
3 ^3B2 -7.7336451288
1 ^1A2 -7.7232200356
2 ^1A2 -7.4748122814
3 ^1A2 -7.4482976628
1 ^3A2 -7.7233733078
2 ^3A2 -7.4625963621
3 ^3A2 -7.4431912358
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 815.256 214.458
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare108
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 39 seconds
Total wall time used in DALTON: 3 minutes 36 seconds
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare108
Reference in New Issue Copy Permalink