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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:31:25 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 -0.25120796 Isotope 1
1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.987087 0.000000 1.000000 0.000000
IC 0.987087 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 511990.19 MHz ( 17.078155 cm-1)
@ Nuclear repulsion energy : 1.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.99516814 2.52946495 8.43738688
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.25 seconds
Total CPU time used in HERMIT: 1.40 seconds
Total wall time used in HERMIT: 0.36 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.513478 -0.562599 -0.161722 -0.066201
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 07:31:25 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.76 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -7.87945437702 8.22D-01 -7.88D+00 2 0 0 0
Virial theorem: -V/T = 1.922168
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.90968827291 1.52D-01 -3.02D-02 2 0 0 0
Virial theorem: -V/T = 1.947542
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.91270683427 3.82D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.950812
@ MULPOP Li 0.33; H -0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.91315075743 1.12D-02 -4.44D-04 2 0 0 0
Virial theorem: -V/T = 1.951451
@ MULPOP Li 0.33; H -0.33;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.91321791341 2.58D-03 -6.72D-05 2 0 0 0
Virial theorem: -V/T = 1.951599
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 6 -7.91322230960 3.87D-04 -4.40D-06 2 0 0 0
Virial theorem: -V/T = 1.951643
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 7 -7.91322239286 3.72D-05 -8.33D-08 2 0 0 0
Virial theorem: -V/T = 1.951655
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 8 -7.91322239333 3.90D-06 -4.71D-10 2 0 0 0
Virial theorem: -V/T = 1.951655
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 9 -7.91322239333 4.83D-07 -5.00D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.913222393333 4.83D-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 -2.42132371 -0.32205674 0.00131969 0.04999015 0.06003934
0.14723752 0.17145139 0.18203605 0.19996494 0.35327203
0.38888298 0.43917228 0.46381786 0.49204089 0.51145182
0.67461363 0.79830239 0.90574968 1.00005639 1.00446995
1.09307289 1.22721299
2 B1 0.03162976 0.10512496 0.17848160 0.28617508 0.45753944
0.49521890 0.49689078 0.66442338 0.99463794 1.14965121
1.25401377 1.26233760 1.36018970 1.44982218 1.58436924
1.97002909 2.61103836 3.49324588 4.32228998 5.18480063
3 B2 0.03162976 0.10512496 0.17848160 0.28617508 0.45753944
0.49521890 0.49689078 0.66442338 0.99463794 1.14965121
1.25401377 1.26233760 1.36018970 1.44982218 1.58436924
1.97002909 2.61103836 3.49324588 4.32228998 5.18480063
4 A2 0.17145139 0.46381786 0.51145182 1.00446995 1.22721299
1.25357836 1.34937711 1.98740454 2.96564252 6.36274540
8.82978043
E(LUMO) : 0.00131969 au (symmetry 1)
- E(HOMO) : -0.32205674 au (symmetry 1)
------------------------------------------
gap : 0.32337644 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.152 0.288
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.913222393333
@ Nuclear repulsion: 1.500000000000
@ Electronic energy: -9.413222393333
@ Final gradient norm: 0.000000483393
Date and time (Linux) : Sat Jan 18 07:31:26 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9963 -0.0150 0.0097 0.0297 0.0468 -0.0376 -0.0000
2 Li :s 0.0064 0.2759 0.0738 0.0039 -0.0208 -0.1162 -0.0000
3 Li :s -0.0028 0.0341 11.2271 19.2997 32.8978 -33.9730 -0.0000
4 Li :s -0.0369 0.3553 -18.9345 -39.2437 -53.6973 63.1987 0.0000
5 Li :s 0.0014 0.0109 2.6704 4.3625 5.1344 -4.3092 -0.0000
6 Li :pz -0.0159 0.1220 -0.0399 -0.0093 0.0467 -0.0138 -0.0000
7 Li :pz -0.0303 0.0898 0.2558 -2.2983 1.9610 4.3663 0.0000
8 Li :pz -0.0010 0.0474 0.1333 -1.2239 1.7713 1.1476 0.0000
9 Li :pz 0.0002 0.0028 -0.5572 1.2658 -1.1230 -0.6366 -0.0000
10 Li :dxx 0.0005 -0.0020 -0.0332 0.0125 -0.0824 0.1173 -0.4114
11 Li :dyy 0.0005 -0.0020 -0.0332 0.0125 -0.0824 0.1173 0.4114
12 Li :dzz -0.0057 0.0114 0.0097 -0.2812 0.0770 0.3735 0.0000
13 Li :dxx 0.0007 -0.0113 0.1246 0.3810 0.1060 -1.6408 1.8452
14 Li :dyy 0.0007 -0.0113 0.1246 0.3810 0.1060 -1.6408 -1.8452
15 Li :dzz 0.0058 -0.0010 0.0243 0.7168 0.1138 -0.2452 -0.0000
16 Li :dxx 0.0054 -0.0306 2.0464 4.3860 5.8635 -7.0165 -0.9116
17 Li :dyy 0.0054 -0.0306 2.0464 4.3860 5.8635 -7.0165 0.9116
18 Li :dzz 0.0051 -0.0258 2.1800 4.0669 6.0752 -8.3901 -0.0000
19 Li :fxxz 0.0018 0.0045 -0.0070 0.0957 -0.0587 -0.2684 -0.0142
20 Li :fyyz 0.0018 0.0045 -0.0070 0.0957 -0.0587 -0.2684 0.0142
21 Li :fzzz -0.0002 0.0089 -0.0045 0.0332 -0.0186 -0.0598 -0.0000
22 Li :fxxz 0.0024 0.0008 -0.0281 0.2224 -0.1814 -0.5886 0.0409
23 Li :fyyz 0.0024 0.0008 -0.0281 0.2224 -0.1814 -0.5886 -0.0409
24 Li :fzzz 0.0024 0.0018 -0.0099 0.1712 -0.1142 -0.5902 -0.0000
25 Li :g500 0.0004 0.0003 -0.0073 0.0007 -0.0114 0.0596 -0.1403
26 Li :g500 0.0007 0.0006 -0.0147 0.0014 -0.0228 0.1192 0.0000
27 Li :g500 -0.0001 0.0004 -0.0031 -0.0460 -0.0049 0.0553 -0.1410
28 Li :g500 0.0004 0.0003 -0.0073 0.0007 -0.0114 0.0596 0.1403
29 Li :g500 -0.0001 0.0004 -0.0031 -0.0460 -0.0049 0.0553 0.1410
30 Li :g500 -0.0007 0.0010 0.0058 -0.0576 0.0163 0.0208 0.0000
31 H :s 0.0569 0.8647 -0.1198 -0.1020 0.1211 -0.1486 -0.0000
32 H :s -0.0051 -0.0312 0.0182 -0.0303 0.0406 -0.0046 -0.0000
33 H :s 0.0125 -0.1548 -0.1861 1.6700 -1.3487 -4.0410 -0.0000
34 H :s -0.0170 -0.0167 -0.5253 1.2685 -1.8155 3.0558 0.0000
35 H :pz -0.0021 0.0002 0.0118 0.0059 0.0177 -0.1189 -0.0000
36 H :pz -0.0014 -0.0158 -0.0415 -0.0274 -0.0655 0.4715 0.0000
37 H :pz -0.0103 -0.0162 0.0548 -0.3733 0.3108 0.7777 0.0000
41 H :dxx 0.0000 0.0011 0.0023 -0.0121 0.0109 0.0206 0.0016
42 H :dyy 0.0000 0.0011 0.0023 -0.0121 0.0109 0.0206 -0.0016
43 H :dzz 0.0011 0.0065 0.0003 0.0110 -0.0031 -0.0395 -0.0000
44 H :fxxz -0.0002 0.0007 0.0041 0.0017 0.0068 -0.0424 0.0001
45 H :fyyz -0.0002 0.0007 0.0041 0.0017 0.0068 -0.0424 -0.0001
46 H :fzzz -0.0004 0.0000 0.0044 0.0015 0.0074 -0.0420 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0693 -0.0339 -0.1279 0.0916 -0.0084
2 Li :s 0.2810 -0.1020 -0.1162 0.3419 -0.1935
3 Li :s 54.4052 -26.9345 -46.8383 -44.6713 38.6682
4 Li :s -93.8692 26.3132 81.5587 84.8805 -60.5429
5 Li :s 6.2353 -1.2609 -3.4125 -4.4304 2.9252
6 Li :pz -0.0240 0.0938 -0.0513 0.0152 0.0243
7 Li :pz 0.8751 -5.8724 13.8231 -2.1797 5.2836
8 Li :pz -0.1795 -4.9726 -2.0079 2.1891 0.9917
9 Li :pz -0.0287 1.3186 0.0571 -0.3319 -0.2886
10 Li :dxx 0.0443 0.1598 -0.2962 0.1007 0.4575
11 Li :dyy 0.0443 0.1598 -0.2962 0.1007 0.4575
12 Li :dzz -0.0534 -0.2842 2.8205 -1.5994 -0.0105
13 Li :dxx -0.4478 0.0432 -2.5382 0.2004 -3.1999
14 Li :dyy -0.4478 0.0432 -2.5382 0.2004 -3.1999
15 Li :dzz 0.8422 0.2458 -6.7540 5.6562 1.9206
16 Li :dxx 11.0924 -2.9684 -10.6396 -10.1376 7.9382
17 Li :dyy 11.0924 -2.9684 -10.6396 -10.1376 7.9382
18 Li :dzz 10.0096 -4.7693 -13.0931 -9.6918 6.6180
19 Li :fxxz -0.0756 0.1466 -0.9674 0.1912 -0.2741
20 Li :fyyz -0.0756 0.1466 -0.9674 0.1912 -0.2741
21 Li :fzzz 0.0018 0.0911 -0.1050 -0.0343 -0.0453
22 Li :fxxz -0.2240 0.4371 -2.3247 0.6598 -0.6338
23 Li :fyyz -0.2240 0.4371 -2.3247 0.6598 -0.6338
24 Li :fzzz -0.2317 0.1539 -2.4998 0.6964 -0.6764
25 Li :g500 0.0390 0.0301 -0.0218 0.0238 0.1946
26 Li :g500 0.0780 0.0602 -0.0435 0.0476 0.3893
27 Li :g500 -0.0053 -0.0103 0.4579 -0.4179 0.0537
28 Li :g500 0.0390 0.0301 -0.0218 0.0238 0.1946
29 Li :g500 -0.0053 -0.0103 0.4579 -0.4179 0.0537
30 Li :g500 -0.0344 -0.0636 0.5795 -0.4703 -0.1120
31 H :s 0.0230 0.2698 0.1956 0.2532 0.2557
32 H :s 0.0006 -0.1590 0.0718 -0.1202 -0.0266
33 H :s -1.3956 3.2718 -16.1813 4.5176 -4.3385
34 H :s 2.5210 11.1325 24.8018 -12.7263 1.1604
35 H :pz -0.0325 -0.0789 -0.2849 -0.0356 -0.1181
36 H :pz 0.1256 0.2783 1.1604 0.1036 0.4723
37 H :pz 0.2139 -0.8997 2.9960 -0.7775 0.8544
40 H :dzz 0.0006 -0.0017 0.0109 0.0012 0.0046
41 H :dxx 0.0063 -0.0345 0.0736 -0.0250 0.0167
42 H :dyy 0.0063 -0.0345 0.0736 -0.0250 0.0167
43 H :dzz -0.0046 0.0139 -0.0988 -0.0050 -0.0350
44 H :fxxz -0.0116 -0.0289 -0.1023 -0.0119 -0.0417
45 H :fyyz -0.0116 -0.0289 -0.1023 -0.0119 -0.0417
46 H :fzzz -0.0111 -0.0306 -0.0994 -0.0146 -0.0424
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0172 -0.0672 -0.0251 0.1031 -0.0153 0.0000 0.0394
2 Li :px 0.1426 0.2159 -0.0135 1.4249 0.1471 0.0000 0.4724
3 Li :px -0.5256 -2.1532 -0.3074 -2.8217 0.1322 -0.0000 0.1130
4 Li :px 1.2620 1.3075 0.1222 0.9675 -0.0352 0.0000 -0.0338
5 Li :dxz -0.0914 0.0825 -0.8155 0.0072 1.6024 -0.0000 -0.9686
6 Li :dxz 0.3562 -0.4737 3.6575 -0.4321 -7.1398 0.0000 4.8754
7 Li :dxz -0.1744 0.3306 -1.7784 0.0566 1.5087 0.0000 -1.0013
8 Li :fxxx -0.0068 -0.0235 0.0036 -0.0583 0.0451 0.0827 0.0669
9 Li :fxyy -0.0068 -0.0235 0.0036 -0.0583 0.0451 -0.2480 0.0669
10 Li :fxzz -0.0175 -0.0438 -0.0294 -0.1281 -0.0894 -0.0000 -0.1529
11 Li :fxxx 0.0273 0.0766 -0.0119 0.2165 -0.1669 -0.2635 -0.2387
12 Li :fxyy 0.0273 0.0766 -0.0119 0.2165 -0.1669 0.7904 -0.2387
13 Li :fxzz 0.0290 0.0648 0.0819 0.2457 0.5574 0.0000 0.6688
14 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 0.0068 -0.3243
15 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 -0.0203 -0.3243
16 Li :g500 -0.0312 0.0285 -0.2771 0.0091 0.5878 0.0000 -0.3122
17 H :px -0.0051 -0.0043 -0.0491 -0.0290 -0.2087 -0.0000 -0.3557
18 H :px 0.0211 0.0077 0.1705 0.1201 0.7824 0.0000 1.3595
19 H :px 0.0314 0.0649 -0.0708 0.1672 -0.6424 -0.0000 -0.8517
21 H :dxz -0.0029 -0.0074 0.0015 -0.0236 -0.0316 -0.0000 -0.0231
22 H :fxxx -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 -0.0008 -0.1340
23 H :fxyy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 0.0023 -0.1340
24 H :fxzz -0.0024 -0.0019 -0.0185 -0.0130 -0.0756 -0.0000 -0.1323
Orbital 8 9 10
1 Li :px 0.3279 0.0344 0.0195
2 Li :px 0.3427 0.1780 2.8156
3 Li :px 2.3699 0.0598 0.1089
4 Li :px -0.6377 -0.0116 -0.0217
5 Li :dxz 0.1169 3.1451 0.8045
6 Li :dxz -0.0491 -11.7029 -0.9980
7 Li :dxz 0.0316 1.4611 0.0827
8 Li :fxxx 0.1307 0.0013 0.0027
9 Li :fxyy 0.1307 0.0013 0.0027
10 Li :fxzz 0.2985 -0.0365 0.0044
11 Li :fxxx -0.5182 -0.0344 -0.3395
12 Li :fxyy -0.5182 -0.0344 -0.3395
13 Li :fxzz -0.5631 0.0015 0.2877
14 Li :g500 -0.0117 1.0745 0.3493
15 Li :g500 -0.0117 1.0745 0.3493
16 Li :g500 0.0426 1.1333 0.1706
17 H :px 0.0775 0.0796 -1.1719
18 H :px -0.2691 -0.2380 4.3799
19 H :px -0.3571 -0.0929 -3.8697
20 H :dxz -0.0088 0.0030 -0.0130
21 H :dxz 0.0430 -0.0436 0.0761
22 H :fxxx 0.0278 0.0279 -0.4297
23 H :fxyy 0.0278 0.0279 -0.4297
24 H :fxzz 0.0319 0.0329 -0.4340
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0172 -0.0672 -0.0251 0.1031 -0.0153 -0.0000 0.0394
2 Li :py 0.1426 0.2159 -0.0135 1.4249 0.1471 0.0000 0.4724
3 Li :py -0.5256 -2.1532 -0.3074 -2.8217 0.1322 -0.0000 0.1130
4 Li :py 1.2620 1.3075 0.1222 0.9675 -0.0352 -0.0000 -0.0338
5 Li :dyz -0.0914 0.0825 -0.8155 0.0072 1.6024 0.0000 -0.9686
6 Li :dyz 0.3562 -0.4737 3.6575 -0.4321 -7.1398 0.0000 4.8754
7 Li :dyz -0.1744 0.3306 -1.7784 0.0566 1.5087 0.0000 -1.0013
8 Li :fxxy -0.0068 -0.0235 0.0036 -0.0583 0.0451 -0.2480 0.0669
9 Li :fyyy -0.0068 -0.0235 0.0036 -0.0583 0.0451 0.0827 0.0669
10 Li :fyzz -0.0175 -0.0438 -0.0294 -0.1281 -0.0894 -0.0000 -0.1529
11 Li :fxxy 0.0273 0.0766 -0.0119 0.2165 -0.1669 0.7904 -0.2387
12 Li :fyyy 0.0273 0.0766 -0.0119 0.2165 -0.1669 -0.2635 -0.2387
13 Li :fyzz 0.0290 0.0648 0.0819 0.2457 0.5574 -0.0000 0.6688
14 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 -0.0203 -0.3243
15 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 0.0068 -0.3243
16 Li :g500 -0.0312 0.0285 -0.2771 0.0091 0.5878 0.0000 -0.3122
17 H :py -0.0051 -0.0043 -0.0491 -0.0290 -0.2087 -0.0000 -0.3557
18 H :py 0.0211 0.0077 0.1705 0.1201 0.7824 0.0000 1.3595
19 H :py 0.0314 0.0649 -0.0708 0.1672 -0.6424 -0.0000 -0.8517
21 H :dyz -0.0029 -0.0074 0.0015 -0.0236 -0.0316 0.0000 -0.0231
22 H :fxxy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 0.0023 -0.1340
23 H :fyyy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 -0.0008 -0.1340
24 H :fyzz -0.0024 -0.0019 -0.0185 -0.0130 -0.0756 -0.0000 -0.1323
Orbital 8 9 10
1 Li :py 0.3279 0.0344 0.0195
2 Li :py 0.3427 0.1780 2.8156
3 Li :py 2.3699 0.0598 0.1089
4 Li :py -0.6377 -0.0116 -0.0217
5 Li :dyz 0.1169 3.1451 0.8045
6 Li :dyz -0.0491 -11.7029 -0.9980
7 Li :dyz 0.0316 1.4611 0.0827
8 Li :fxxy 0.1307 0.0013 0.0027
9 Li :fyyy 0.1307 0.0013 0.0027
10 Li :fyzz 0.2985 -0.0365 0.0044
11 Li :fxxy -0.5182 -0.0344 -0.3395
12 Li :fyyy -0.5182 -0.0344 -0.3395
13 Li :fyzz -0.5631 0.0015 0.2877
14 Li :g500 -0.0117 1.0745 0.3493
15 Li :g500 -0.0117 1.0745 0.3493
16 Li :g500 0.0426 1.1333 0.1706
17 H :py 0.0775 0.0796 -1.1719
18 H :py -0.2691 -0.2380 4.3799
19 H :py -0.3571 -0.0929 -3.8697
20 H :dyz -0.0088 0.0030 -0.0130
21 H :dyz 0.0430 -0.0436 0.0761
22 H :fxxy 0.0278 0.0279 -0.4297
23 H :fyyy 0.0278 0.0279 -0.4297
24 H :fyzz 0.0319 0.0329 -0.4340
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8228 -1.6586 -0.8982 3.0806 0.0242 0.0000 0.2892
2 Li :dxy 3.6904 7.6952 4.1260 -11.4900 0.2042 -0.0000 -0.8472
3 Li :dxy -1.8231 -1.6251 -0.8030 1.4354 -0.0254 0.0000 0.0899
4 Li :fxyz -0.0284 0.1928 -0.4080 -0.1447 0.0025 -0.0000 1.6751
5 Li :fxyz 0.0817 -0.6380 1.1406 0.0817 0.0924 0.0000 -1.0414
6 Li :g500 -0.2806 -0.5835 -0.3022 1.0741 -0.1363 0.2887 0.0688
7 Li :g500 -0.2806 -0.5835 -0.3022 1.0741 -0.1363 -0.2887 0.0688
8 Li :g500 -0.2819 -0.5611 -0.3561 1.0795 0.6870 -0.0000 0.1638
9 H :dxy -0.0008 0.0026 -0.0065 0.0015 0.0321 -0.0000 0.0213
10 H :dxy 0.0031 -0.0213 0.0542 0.0036 -0.2239 0.0000 -0.1445
11 H :fxyz 0.0001 0.0054 -0.0081 -0.0050 0.0091 -0.0000 0.0194
Orbital 8 9 10
1 Li :dxy -0.8145 -0.5593 0.1028
2 Li :dxy 9.8927 0.2203 0.9951
3 Li :dxy -0.9544 -0.0187 -0.0892
4 Li :fxyz -0.0057 -0.9284 0.2451
5 Li :fxyz -0.0031 0.3065 -0.1594
6 Li :g500 -1.0928 0.0337 -0.1197
7 Li :g500 -1.0928 0.0337 -0.1197
8 Li :g500 -1.0993 -0.3689 -0.1113
9 H :dxy -0.0021 -0.1642 -0.0812
10 H :dxy 0.0130 1.6021 -0.1075
11 H :fxyz 0.0106 -0.0017 1.0267
Total CPU time used in SIRIUS : 1.21 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Sat Jan 18 07:31:26 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -7.9750050184486447
Iter. 1: Coupled cluster CC2 energy : -7.9750019758408142
Iter. 2: Coupled cluster CC2 energy : -7.9751053471939963
Iter. 3: Coupled cluster CC2 energy : -7.9751078101515356
Iter. 4: Coupled cluster CC2 energy : -7.9751053384095814
Iter. 5: Coupled cluster CC2 energy : -7.9751055047697301
Iter. 6: Coupled cluster CC2 energy : -7.9751055448348591
Iter. 7: Coupled cluster CC2 energy : -7.9751055355543254
CC2 energy converged to within 0.10D-07 is -7.975105535554
Final 2-norm of the CC vector function: 8.30516654D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9132223933
Total MP2 energy: -7.9750050184
Total CC2 energy: -7.9751055356
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1542086286 4.1962302403
2 0.2426887072 6.6038956556
3 0.2589327974 7.0459198333
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.820896906991741
@@ 1 2 -7.732416828333252
@@ 1 3 -7.716172738203006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3839 %
Double Excitation Contribution : 3.6161 %
||T1||/||T2|| : 5.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.812386 |
| 1 1 | 3 2 | 47 | | -0.497430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.060642 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.083227 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060289 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.060319 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.045887 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.038846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6826 %
Double Excitation Contribution : 4.3174 %
||T1||/||T2|| : 4.7076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.208027 |
| 1 1 | 2 2 | 46 | | 0.889357 |
| 1 1 | 3 2 | 47 | | 0.199582 |
| 1 1 | 6 2 | 50 | | -0.218642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081022 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.059338 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.079476 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.082866 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.062947 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.043217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9927 %
Double Excitation Contribution : 4.0073 %
||T1||/||T2|| : 4.8943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.502731 |
| 1 1 | 2 2 | 46 | | -0.303179 |
| 1 1 | 3 2 | 47 | | 0.733702 |
| 1 1 | 7 2 | 51 | | 0.206057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.050759 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.050836 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.040183 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043224 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.062635 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.048253 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.061751 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.067952 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040037
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1362525370 3.7076201351
2 0.2264150656 6.1610673398
3 0.2545877157 6.9276841472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.838852998508472
@@ 1 2 -7.748690469998178
@@ 1 3 -7.720517819849856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4866 %
Double Excitation Contribution (+/-): 0.0099 % / 0.5036 %
||T1||/||T2|| : 13.9201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.772511 |
| 1 1 | 3 2 | 47 | | -0.523040 |
| 1 1 | 7 2 | 51 | | -0.219409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017081 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026110 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.022697 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021809 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.017987 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.017235 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.014539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2487 %
Double Excitation Contribution (+/-): 0.0048 % / 0.7465 %
||T1||/||T2|| : 11.4935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.847385 |
| 1 1 | 4 2 | 48 | | 0.297012 |
| 1 1 | 6 2 | 50 | | -0.226517 |
| 1 1 | 7 2 | 51 | | -0.272647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034774 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025650 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.027357 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030450 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.028594 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.020812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8613 %
Double Excitation Contribution (+/-): 0.0069 % / 1.1318 %
||T1||/||T2|| : 9.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.601333 |
| 1 1 | 3 2 | 47 | | 0.713524 |
| 1 1 | 6 2 | 50 | | -0.236153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.051638 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.031402 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035075 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.023647 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024490 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.028656 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.023670 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021342
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924962769 5.2380901509
2 0.2720035826 7.4015939924
3 0.3201165120 8.7108133995
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.782609258610971
@@ 2 2 -7.703101952961186
@@ 2 3 -7.654989023573458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6682 %
Double Excitation Contribution : 4.3318 %
||T1||/||T2|| : 4.6995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.736879 |
| 2 1 | 2 2 | 26 | | -0.586275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062107 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.043961 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.050473 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.064855 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.058859 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047994 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047956 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.047713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5753 %
Double Excitation Contribution : 4.4247 %
||T1||/||T2|| : 4.6476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.631264 |
| 2 1 | 2 2 | 26 | | 0.689780 |
| 2 1 | 4 2 | 28 | | -0.270530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057951 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.053632 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.060918 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060344 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048369 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.050806 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.049614 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.054116 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.054575 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8742 %
Double Excitation Contribution : 4.1258 %
||T1||/||T2|| : 4.8206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.948972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060266 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.057693 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.050858 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.075696 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.084601 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.063856 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.049980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040624
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704478502 4.6381219405
2 0.2640217498 7.1843972726
3 0.3105844944 8.4514340081
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.804657685318146
@@ 2 2 -7.711083785789713
@@ 2 3 -7.664521041106593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0074 % / 0.5281 %
||T1||/||T2|| : 13.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.630078 |
| 2 1 | 2 2 | 26 | | 0.636039 |
| 2 1 | 3 2 | 27 | | 0.304468 |
| 2 1 | 4 2 | 28 | | -0.275108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.018409 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015303 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015796 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021120 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021953 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018280 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015919 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9293 %
Double Excitation Contribution (+/-): 0.0061 % / 1.0646 %
||T1||/||T2|| : 9.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.762384 |
| 2 1 | 2 2 | 26 | | 0.524050 |
| 2 1 | 4 2 | 28 | | -0.282531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032873 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.026046 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028831 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.035984 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037127 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1403 %
Double Excitation Contribution (+/-): 0.0061 % / 0.8535 %
||T1||/||T2|| : 10.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.394932 |
| 2 1 | 3 2 | 27 | | 0.889431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019676 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019481 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030687 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.020571 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025868 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.030619 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029585 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.027871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924962769 5.2380901509
2 0.2720035826 7.4015939924
3 0.3201165120 8.7108133995
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.782609258610966
@@ 3 2 -7.703101952961186
@@ 3 3 -7.654989023573457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6682 %
Double Excitation Contribution : 4.3318 %
||T1||/||T2|| : 4.6995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.736879 |
| 3 1 | 2 2 | 26 | | -0.586275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062107 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.043961 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.050473 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.064855 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.058859 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047994 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047956 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.047713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5753 %
Double Excitation Contribution : 4.4247 %
||T1||/||T2|| : 4.6476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.631264 |
| 3 1 | 2 2 | 26 | | 0.689780 |
| 3 1 | 4 2 | 28 | | -0.270530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057951 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.053632 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.060918 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060344 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048369 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.050806 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.049614 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.054116 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.054575 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8742 %
Double Excitation Contribution : 4.1258 %
||T1||/||T2|| : 4.8206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.948972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060266 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.057693 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.050858 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.075696 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.084601 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.063856 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.049980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040624
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704478502 4.6381219405
2 0.2640217498 7.1843972726
3 0.3105844944 8.4514340081
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.804657685318146
@@ 3 2 -7.711083785789715
@@ 3 3 -7.664521041106593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0074 % / 0.5281 %
||T1||/||T2|| : 13.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.630078 |
| 3 1 | 2 2 | 26 | | 0.636039 |
| 3 1 | 3 2 | 27 | | 0.304468 |
| 3 1 | 4 2 | 28 | | -0.275108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.018409 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015303 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015796 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021120 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021953 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018280 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015919 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9293 %
Double Excitation Contribution (+/-): 0.0061 % / 1.0646 %
||T1||/||T2|| : 9.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.762384 |
| 3 1 | 2 2 | 26 | | 0.524050 |
| 3 1 | 4 2 | 28 | | -0.282531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032873 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.026046 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028831 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.035984 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037127 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1403 %
Double Excitation Contribution (+/-): 0.0061 % / 0.8535 %
||T1||/||T2|| : 10.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.394932 |
| 3 1 | 3 2 | 27 | | 0.889431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019676 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019481 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030687 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.020571 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025868 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.030619 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029585 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.027871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018544
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3168906250 8.6230325491
2 0.5759448873 15.6722576110
3 0.5989776112 16.2990099110
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.658214910564170
@@ 4 2 -7.399160648293358
@@ 4 3 -7.376127924373772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6012 %
Double Excitation Contribution : 4.3988 %
||T1||/||T2|| : 4.6619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.966535 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.075134 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.055938 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.061979 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.083909 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.075383 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.063272 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043884 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.043646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1890 %
Double Excitation Contribution : 4.8110 %
||T1||/||T2|| : 4.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.800961 |
| 4 1 | 3 2 | 14 | | 0.530235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044351 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056872 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.050450 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.060250 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056510 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.045207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7451 %
Double Excitation Contribution : 4.2549 %
||T1||/||T2|| : 4.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.547617 |
| 4 1 | 3 2 | 14 | | 0.806835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.044083 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.042297 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.045955 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.056571 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059137 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.048015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041255
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3177405581 8.6461604054
2 0.5754892857 15.6598600619
3 0.5979968619 16.2723223655
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.657364977460030
@@ 4 2 -7.399616249854208
@@ 4 3 -7.377108673655673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1007 %
Double Excitation Contribution (+/-): 0.0058 % / 0.8936 %
||T1||/||T2|| : 10.4974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.983020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033456 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.026109 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.028415 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.036795 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037621 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.030679 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022113 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.021707 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.020401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2053 %
Double Excitation Contribution (+/-): 0.0064 % / 0.7883 %
||T1||/||T2|| : 11.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.755016 |
| 4 1 | 3 2 | 14 | | 0.624192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024181 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.020428 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.026758 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024831 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.020557 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.018406 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.018164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1955 %
Double Excitation Contribution (+/-): 0.0064 % / 0.7980 %
||T1||/||T2|| : 11.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.635131 |
| 4 1 | 3 2 | 14 | | 0.762949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.022190 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.018854 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.024532 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.023101 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019004 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.021952 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.019048 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.023433 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024031 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.021170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.9751055355543254
Iter. 1: Coupled cluster CCSD energy : -7.9837508854559243
Iter. 2: Coupled cluster CCSD energy : -7.9870009747550617
Iter. 3: Coupled cluster CCSD energy : -7.9869863855424752
Iter. 4: Coupled cluster CCSD energy : -7.9869595395668540
Iter. 5: Coupled cluster CCSD energy : -7.9869842364754016
Iter. 6: Coupled cluster CCSD energy : -7.9869910500384016
Iter. 7: Coupled cluster CCSD energy : -7.9869897480711751
Iter. 8: Coupled cluster CCSD energy : -7.9869899387889021
Iter. 9: Coupled cluster CCSD energy : -7.9869899338727635
CCSD energy converged to within 0.10D-07 is -7.986989933873
Final 2-norm of the CC vector function: 9.94523893D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9751055356
Total CCSD energy: -7.9869899339
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1460626062 3.9745656952
2 0.2359727812 6.4211460113
3 0.2537910805 6.9060065998
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.840927327702551
@@ 1 2 -7.751017152711791
@@ 1 3 -7.733198853398823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9664 %
Double Excitation Contribution : 8.0336 %
||T1||/||T2|| : 3.3835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.788417 |
| 1 1 | 3 2 | 47 | | -0.491978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.072760 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112003 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.082469 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097363 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065784 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067915 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.057498 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.062528 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6792 %
Double Excitation Contribution : 8.3208 %
||T1||/||T2|| : 3.3193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.878310 |
| 1 1 | 6 2 | 50 | | -0.218039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.094960 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061818 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065801 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.100606 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118325 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.090327 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060626 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.077406 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.191498
Printed all double excitations greater than 0.057692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6702 %
Double Excitation Contribution : 7.3298 %
||T1||/||T2|| : 3.5557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.516856 |
| 1 1 | 2 2 | 46 | | -0.255673 |
| 1 1 | 3 2 | 47 | | 0.717774 |
| 1 1 | 7 2 | 51 | | 0.204478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.056198 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.069680 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.061851 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.074814 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100087 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063536 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.060116 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.056100 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.055690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192531
Printed all double excitations greater than 0.054147
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1331648865 3.6236008904
2 0.2220729515 6.0429124049
3 0.2500017529 6.8028937510
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.853825047350248
@@ 1 2 -7.764916982410452
@@ 1 3 -7.736988180984231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8320 %
Double Excitation Contribution (+/-): 0.0124 % / 1.1556 %
||T1||/||T2|| : 9.1987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.776986 |
| 1 1 | 3 2 | 47 | | -0.523406 |
| 1 1 | 7 2 | 51 | | -0.204859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022368 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034214 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035105 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032614 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026989 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.025436 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.0049 % / 1.6116 %
||T1||/||T2|| : 7.8014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.856157 |
| 1 1 | 4 2 | 48 | | 0.290361 |
| 1 1 | 6 2 | 50 | | -0.229549 |
| 1 1 | 7 2 | 51 | | -0.265973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.042892 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.038553 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034029 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044751 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038591 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029481 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.035692 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026676 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9771 %
Double Excitation Contribution (+/-): 0.0074 % / 2.0155 %
||T1||/||T2|| : 6.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.597978 |
| 1 1 | 3 2 | 47 | | 0.711428 |
| 1 1 | 6 2 | 50 | | -0.231736 |
| 1 1 | 7 2 | 51 | | 0.212115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060003 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034396 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.048463 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031408 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.029192 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.034231 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032734 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028445
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844108226 5.0180737467
2 0.2663151941 7.2468050663
3 0.3121025845 8.4927433401
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.802579111256351
@@ 2 2 -7.720674739821256
@@ 2 3 -7.674887349359634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3745 %
Double Excitation Contribution : 8.6255 %
||T1||/||T2|| : 3.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.708692 |
| 2 1 | 2 2 | 26 | | -0.581327 |
| 2 1 | 3 2 | 27 | | -0.196945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070990 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065711 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076189 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086748 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066205 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062147 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064672 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.067991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191180
Printed all double excitations greater than 0.058738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9834 %
Double Excitation Contribution : 8.0166 %
||T1||/||T2|| : 3.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.635096 |
| 2 1 | 2 2 | 26 | | 0.660674 |
| 2 1 | 4 2 | 28 | | -0.267454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059853 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.066807 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081818 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065941 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058083 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063199 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062871 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067708 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077813 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191816
Printed all double excitations greater than 0.056627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6462 %
Double Excitation Contribution : 8.3538 %
||T1||/||T2|| : 3.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.923003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083228 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068616 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078508 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.098142 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122616 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.092406 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066250 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085309 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061136 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.191464
Printed all double excitations greater than 0.057806
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1653941634 4.5006041268
2 0.2592931279 7.0557249251
3 0.3036393486 8.2624469757
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.821595770456581
@@ 2 2 -7.727696806015348
@@ 2 3 -7.683350585283486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5206 %
Double Excitation Contribution (+/-): 0.0092 % / 1.4702 %
||T1||/||T2|| : 8.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.632677 |
| 2 1 | 2 2 | 26 | | 0.633871 |
| 2 1 | 3 2 | 27 | | 0.297718 |
| 2 1 | 4 2 | 28 | | -0.268803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026979 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025211 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029876 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035326 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027689 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026960 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0204 %
Double Excitation Contribution (+/-): 0.0066 % / 1.9730 %
||T1||/||T2|| : 7.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.751805 |
| 2 1 | 2 2 | 26 | | 0.531999 |
| 2 1 | 4 2 | 28 | | -0.287977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036360 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035098 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040402 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049535 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039058 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029565 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034573 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029739 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0483 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9453 %
||T1||/||T2|| : 7.0879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.372262 |
| 2 1 | 3 2 | 27 | | 0.892571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042599 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039424 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042358 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.049825 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041174 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031564 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034691 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844108226 5.0180737467
2 0.2663151941 7.2468050663
3 0.3121025845 8.4927433401
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.802579111256351
@@ 3 2 -7.720674739821257
@@ 3 3 -7.674887349359646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3745 %
Double Excitation Contribution : 8.6255 %
||T1||/||T2|| : 3.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.708692 |
| 3 1 | 2 2 | 26 | | -0.581327 |
| 3 1 | 3 2 | 27 | | -0.196945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070990 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065711 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076189 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086748 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066205 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062147 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064672 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.067991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191180
Printed all double excitations greater than 0.058738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9834 %
Double Excitation Contribution : 8.0166 %
||T1||/||T2|| : 3.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.635096 |
| 3 1 | 2 2 | 26 | | 0.660674 |
| 3 1 | 4 2 | 28 | | -0.267454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059853 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.066807 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081818 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065941 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058083 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063199 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062871 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067708 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077813 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191816
Printed all double excitations greater than 0.056627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6462 %
Double Excitation Contribution : 8.3538 %
||T1||/||T2|| : 3.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.923003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083228 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068616 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078508 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.098142 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122616 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.092406 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066250 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085309 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061136 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.191464
Printed all double excitations greater than 0.057806
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1653941634 4.5006041268
2 0.2592931279 7.0557249251
3 0.3036393486 8.2624469757
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.821595770456580
@@ 3 2 -7.727696806015347
@@ 3 3 -7.683350585283499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5206 %
Double Excitation Contribution (+/-): 0.0092 % / 1.4702 %
||T1||/||T2|| : 8.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.632677 |
| 3 1 | 2 2 | 26 | | 0.633871 |
| 3 1 | 3 2 | 27 | | 0.297718 |
| 3 1 | 4 2 | 28 | | -0.268803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026979 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025211 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029876 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035326 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027689 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026960 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0204 %
Double Excitation Contribution (+/-): 0.0066 % / 1.9730 %
||T1||/||T2|| : 7.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.751805 |
| 3 1 | 2 2 | 26 | | 0.531999 |
| 3 1 | 4 2 | 28 | | -0.287977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036360 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035098 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040402 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049535 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039058 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029565 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034573 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029739 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0483 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9453 %
||T1||/||T2|| : 7.0879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.372262 |
| 3 1 | 3 2 | 27 | | 0.892571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042599 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039424 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042358 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.049825 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041174 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031564 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034691 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3100691339 8.4374103339
2 0.5568922853 15.1538099382
3 0.5866539193 15.9636651966
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.676920799982316
@@ 4 2 -7.430097648595348
@@ 4 3 -7.400336014565346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7055 %
Double Excitation Contribution : 8.2945 %
||T1||/||T2|| : 3.3251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.945945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.089829 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064694 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.083595 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.098833 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114924 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089435 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072857 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078411 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.073242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3959 %
Double Excitation Contribution : 29.6041 %
||T1||/||T2|| : 1.5420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.551838 |
| 4 1 | 3 2 | 14 | | 0.606540 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.126624 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.126625 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.182216 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.133405 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.117857 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.133405 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.117857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8950
Printed all single excitations greater than 0.167804
Printed all double excitations greater than 0.108819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0143 %
Double Excitation Contribution : 14.9857 %
||T1||/||T2|| : 2.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.772424 |
| 4 1 | 3 2 | 14 | | 0.499385 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.081995 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.080504 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.080504 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080074 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.085304 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.093892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.184406
Printed all double excitations greater than 0.077423
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098831141 8.4323484772
2 0.5676266580 15.4459070799
3 0.5892508870 16.0343322830
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.677106819799802
@@ 4 2 -7.419363275825408
@@ 4 3 -7.397739046844535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9396 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0544 %
||T1||/||T2|| : 6.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.045631 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032908 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042648 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.049872 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059004 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045813 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037543 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040191 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.029528 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0492 %
Double Excitation Contribution (+/-): 0.0072 % / 1.9436 %
||T1||/||T2|| : 7.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.754942 |
| 4 1 | 3 2 | 14 | | 0.614392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034681 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032206 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037778 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.042318 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.032222 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029611 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029713 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028946 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9351 %
Double Excitation Contribution (+/-): 0.0069 % / 2.0581 %
||T1||/||T2|| : 6.8868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.624845 |
| 4 1 | 3 2 | 14 | | 0.762932 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029208 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032523 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036509 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034502 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032096 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.036599 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044298 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034687 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028740
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.9869899338727635
Iter. 1: Coupled cluster CC3 energy : -7.9871571312577583
Iter. 2: Coupled cluster CC3 energy : -7.9871843711844805
Iter. 3: Coupled cluster CC3 energy : -7.9871934669334195
Iter. 4: Coupled cluster CC3 energy : -7.9871950900197763
Iter. 5: Coupled cluster CC3 energy : -7.9871950610394933
Iter. 6: Coupled cluster CC3 energy : -7.9871949453395956
Iter. 7: Coupled cluster CC3 energy : -7.9871949570971443
Iter. 8: Coupled cluster CC3 energy : -7.9871949660285173
CC3 energy converged to within 0.10D-07 is -7.987194966029
Final 2-norm of the CC vector function: 6.67778753D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9869899339
Total CC3 energy: -7.9871949660
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.253791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1456839516 3.9642619801
2 0.2357598558 6.4153520170
3 0.2535917241 6.9005818381
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.841511014432602
@@ 1 2 -7.751435110246385
@@ 1 3 -7.733603241887272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7252 %
Double Excitation Contribution : 8.2748 %
||T1||/||T2|| : 3.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.787023 |
| 1 1 | 3 2 | 47 | | -0.491721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074140 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.114305 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083549 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098934 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066125 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.068968 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.058149 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063045 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5270 %
Double Excitation Contribution : 8.4730 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.877717 |
| 1 1 | 6 2 | 50 | | -0.217978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096335 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.062409 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066941 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.101574 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119583 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.090879 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061244 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.078016 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5173 %
Double Excitation Contribution : 7.4827 %
||T1||/||T2|| : 3.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.517797 |
| 1 1 | 2 2 | 46 | | -0.253915 |
| 1 1 | 3 2 | 47 | | 0.716707 |
| 1 1 | 7 2 | 51 | | 0.204264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.056687 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.070502 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.062973 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.075693 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.101516 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063910 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.060984 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.056673 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054709
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= 0.253592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145684 3.964262
2 0.235760 6.415352
3 0.253592 6.900582
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 -7.733603235173646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7252 %
Double Excitation Contribution : 8.2748 %
||T1||/||T2|| : 3.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.787023 |
| 1 1 | 3 2 | 47 | | -0.491721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074140 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.114305 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083549 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098934 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066125 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.068968 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.058149 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063045 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5270 %
Double Excitation Contribution : 8.4730 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.877717 |
| 1 1 | 6 2 | 50 | | -0.217978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096335 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.062409 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066941 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.101574 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119583 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.090879 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061244 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.078016 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5173 %
Double Excitation Contribution : 7.4827 %
||T1||/||T2|| : 3.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.517797 |
| 1 1 | 2 2 | 46 | | -0.253915 |
| 1 1 | 3 2 | 47 | | 0.716707 |
| 1 1 | 7 2 | 51 | | 0.204264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.056687 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.070502 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.062973 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.075693 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.101516 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063910 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.060984 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.056673 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054709
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= 0.235760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145685 3.964296
2 0.235761 6.415371
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.751434405580239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7252 %
Double Excitation Contribution : 8.2748 %
||T1||/||T2|| : 3.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.787022 |
| 1 1 | 3 2 | 47 | | -0.491721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074140 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.114305 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083549 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098934 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066125 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.068968 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.058149 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063045 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5270 %
Double Excitation Contribution : 8.4730 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.877717 |
| 1 1 | 6 2 | 50 | | -0.217978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096335 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.062409 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066941 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.101574 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119583 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.090879 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061244 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.078016 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058217
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145691 3.964461
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.841503691982446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7252 %
Double Excitation Contribution : 8.2748 %
||T1||/||T2|| : 3.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.787022 |
| 1 1 | 3 2 | 47 | | -0.491721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074140 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.114305 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083549 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098934 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066125 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.068968 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.058149 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063045 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057532
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.250002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1331514749 3.6232359408
2 0.2219681730 6.0400612387
3 0.2498497675 6.7987580170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.854043491159701
@@ 1 2 -7.765226793000282
@@ 1 3 -7.737345198574342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8017 %
Double Excitation Contribution (+/-): 0.0130 % / 1.1853 %
||T1||/||T2|| : 9.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.777026 |
| 1 1 | 3 2 | 47 | | -0.523371 |
| 1 1 | 7 2 | 51 | | -0.204581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022781 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034777 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035533 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033006 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027309 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.025614 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3473 %
Double Excitation Contribution (+/-): 0.0052 % / 1.6475 %
||T1||/||T2|| : 7.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.856307 |
| 1 1 | 4 2 | 48 | | 0.290158 |
| 1 1 | 6 2 | 50 | | -0.229547 |
| 1 1 | 7 2 | 51 | | -0.265869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043611 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039294 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034364 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045354 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038809 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029845 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.036025 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026737 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9314 %
Double Excitation Contribution (+/-): 0.0078 % / 2.0607 %
||T1||/||T2|| : 6.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.597776 |
| 1 1 | 3 2 | 47 | | 0.711382 |
| 1 1 | 6 2 | 50 | | -0.231370 |
| 1 1 | 7 2 | 51 | | 0.212526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061064 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049113 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031543 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.029488 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.034706 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033102 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028765
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= 0.249850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133151 3.623236
2 0.221968 6.040061
3 0.249850 6.798758
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 -7.737345202811002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8017 %
Double Excitation Contribution (+/-): 0.0130 % / 1.1853 %
||T1||/||T2|| : 9.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.777026 |
| 1 1 | 3 2 | 47 | | -0.523371 |
| 1 1 | 7 2 | 51 | | -0.204581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022781 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034777 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035533 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033006 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027309 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.025614 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3473 %
Double Excitation Contribution (+/-): 0.0052 % / 1.6475 %
||T1||/||T2|| : 7.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.856307 |
| 1 1 | 4 2 | 48 | | 0.290158 |
| 1 1 | 6 2 | 50 | | -0.229547 |
| 1 1 | 7 2 | 51 | | -0.265869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043611 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039294 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034364 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045354 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038809 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029845 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.036025 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026737 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9314 %
Double Excitation Contribution (+/-): 0.0078 % / 2.0607 %
||T1||/||T2|| : 6.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.597776 |
| 1 1 | 3 2 | 47 | | 0.711382 |
| 1 1 | 6 2 | 50 | | -0.231370 |
| 1 1 | 7 2 | 51 | | 0.212526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061064 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049113 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031543 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.029488 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.034706 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033102 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028765
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= 0.221968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133150 3.623208
2 0.221968 6.040048
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 -7.765227266133066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8017 %
Double Excitation Contribution (+/-): 0.0130 % / 1.1853 %
||T1||/||T2|| : 9.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.777026 |
| 1 1 | 3 2 | 47 | | -0.523371 |
| 1 1 | 7 2 | 51 | | -0.204581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022781 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034777 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035533 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033006 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027309 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.025614 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3473 %
Double Excitation Contribution (+/-): 0.0052 % / 1.6475 %
||T1||/||T2|| : 7.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.856307 |
| 1 1 | 4 2 | 48 | | 0.290158 |
| 1 1 | 6 2 | 50 | | -0.229546 |
| 1 1 | 7 2 | 51 | | -0.265869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043611 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039294 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034364 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045354 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038809 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029845 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.036025 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026737 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025711
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133147 3.623122
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.854047663427798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8017 %
Double Excitation Contribution (+/-): 0.0130 % / 1.1853 %
||T1||/||T2|| : 9.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.777026 |
| 1 1 | 3 2 | 47 | | -0.523371 |
| 1 1 | 7 2 | 51 | | -0.204581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022781 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034777 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035533 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033006 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027309 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.025614 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.312103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841286779 5.0103961973
2 0.2661110513 7.2412500600
3 0.3119130597 8.4875861064
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.803066288170271
@@ 2 2 -7.721083914708112
@@ 2 3 -7.675281906374310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1795 %
Double Excitation Contribution : 8.8205 %
||T1||/||T2|| : 3.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707390 |
| 2 1 | 2 2 | 26 | | -0.581096 |
| 2 1 | 3 2 | 27 | | -0.197080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072170 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066813 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076896 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087720 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066519 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063394 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065480 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8128 %
Double Excitation Contribution : 8.1872 %
||T1||/||T2|| : 3.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.635256 |
| 2 1 | 2 2 | 26 | | 0.659297 |
| 2 1 | 4 2 | 28 | | -0.267292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060784 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.067452 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066397 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058586 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064383 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064001 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068411 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078718 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058682 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191638
Printed all double excitations greater than 0.057227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4897 %
Double Excitation Contribution : 8.5103 %
||T1||/||T2|| : 3.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084581 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069326 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079788 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.099056 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123921 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.092918 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066923 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085951 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061268 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058345
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= 0.311913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184129 5.010397
2 0.266111 7.241250
3 0.311913 8.487586
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 -7.675281898463624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1795 %
Double Excitation Contribution : 8.8205 %
||T1||/||T2|| : 3.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707391 |
| 2 1 | 2 2 | 26 | | -0.581096 |
| 2 1 | 3 2 | 27 | | -0.197080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072170 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066813 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076896 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087720 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066519 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063394 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065480 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8128 %
Double Excitation Contribution : 8.1872 %
||T1||/||T2|| : 3.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.635256 |
| 2 1 | 2 2 | 26 | | 0.659297 |
| 2 1 | 4 2 | 28 | | -0.267292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060784 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.067452 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066397 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058586 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064383 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064001 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068411 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078718 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058682 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191638
Printed all double excitations greater than 0.057227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4897 %
Double Excitation Contribution : 8.5103 %
||T1||/||T2|| : 3.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084581 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069326 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079788 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.099056 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123921 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.092918 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066923 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085951 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061268 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058345
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= 0.266111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184132 5.010473
2 0.266113 7.241308
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.721081781277680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1795 %
Double Excitation Contribution : 8.8205 %
||T1||/||T2|| : 3.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707396 |
| 2 1 | 2 2 | 26 | | -0.581091 |
| 2 1 | 3 2 | 27 | | -0.197080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072171 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066814 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076896 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087720 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066519 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063394 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065479 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8128 %
Double Excitation Contribution : 8.1872 %
||T1||/||T2|| : 3.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.635250 |
| 2 1 | 2 2 | 26 | | 0.659301 |
| 2 1 | 4 2 | 28 | | -0.267294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060783 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.067451 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066397 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058586 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064384 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064002 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068411 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078718 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058683 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191638
Printed all double excitations greater than 0.057227
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184137 5.010618
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.803058128035939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1836 %
Double Excitation Contribution : 8.8164 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.707414 |
| 2 1 | 2 2 | 26 | | -0.581100 |
| 2 1 | 3 2 | 27 | | -0.197079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072141 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066785 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076878 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087696 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066508 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063363 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065459 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059385
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.303639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652878440 4.4977110271
2 0.2591401364 7.0515618164
3 0.3034943582 8.2585015872
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.821907122072382
@@ 2 2 -7.728054829606847
@@ 2 3 -7.683700607803410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.632617 |
| 2 1 | 2 2 | 26 | | 0.633738 |
| 2 1 | 3 2 | 27 | | 0.297535 |
| 2 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9775 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0155 %
||T1||/||T2|| : 6.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.751512 |
| 2 1 | 2 2 | 26 | | 0.532129 |
| 2 1 | 4 2 | 28 | | -0.288026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036966 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035685 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040783 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050103 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039287 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029887 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034862 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029899 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9892 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.371537 |
| 2 1 | 3 2 | 27 | | 0.892623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043355 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040129 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042786 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050445 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041429 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031922 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034998 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
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= 0.303494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165288 4.497711
2 0.259140 7.051562
3 0.303494 8.258501
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 -7.683700611291412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.632617 |
| 2 1 | 2 2 | 26 | | 0.633738 |
| 2 1 | 3 2 | 27 | | 0.297535 |
| 2 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9775 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0155 %
||T1||/||T2|| : 6.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.751512 |
| 2 1 | 2 2 | 26 | | 0.532129 |
| 2 1 | 4 2 | 28 | | -0.288026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036966 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035685 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040783 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050103 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039287 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029887 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034862 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029899 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9892 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.371537 |
| 2 1 | 3 2 | 27 | | 0.892623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043355 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040129 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042786 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050445 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041429 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031922 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034998 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
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= 0.259140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165287 4.497691
2 0.259139 7.051536
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.728055773361310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.632619 |
| 2 1 | 2 2 | 26 | | 0.633737 |
| 2 1 | 3 2 | 27 | | 0.297535 |
| 2 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9775 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0155 %
||T1||/||T2|| : 6.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.751510 |
| 2 1 | 2 2 | 26 | | 0.532131 |
| 2 1 | 4 2 | 28 | | -0.288027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036966 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035685 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040783 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050103 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039287 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029887 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034862 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029899 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028443
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165286 4.497651
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.821909338975442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.632619 |
| 2 1 | 2 2 | 26 | | 0.633737 |
| 2 1 | 3 2 | 27 | | 0.297535 |
| 2 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.312103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841286779 5.0103961973
2 0.2661110513 7.2412500600
3 0.3119130597 8.4875861064
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.803066288170272
@@ 3 2 -7.721083914708114
@@ 3 3 -7.675281906374309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1795 %
Double Excitation Contribution : 8.8205 %
||T1||/||T2|| : 3.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707390 |
| 3 1 | 2 2 | 26 | | -0.581096 |
| 3 1 | 3 2 | 27 | | -0.197080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072170 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066813 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076896 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087720 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066519 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063394 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065480 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8128 %
Double Excitation Contribution : 8.1872 %
||T1||/||T2|| : 3.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.635256 |
| 3 1 | 2 2 | 26 | | 0.659297 |
| 3 1 | 4 2 | 28 | | -0.267292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060784 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.067452 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066397 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058586 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064383 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064001 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068411 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078718 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058682 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191638
Printed all double excitations greater than 0.057227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4897 %
Double Excitation Contribution : 8.5103 %
||T1||/||T2|| : 3.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084581 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069326 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079788 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.099056 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123921 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.092918 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066923 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085951 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061268 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058345
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= 0.311913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184129 5.010397
2 0.266111 7.241250
3 0.311913 8.487586
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 -7.675281898463625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1795 %
Double Excitation Contribution : 8.8205 %
||T1||/||T2|| : 3.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707391 |
| 3 1 | 2 2 | 26 | | -0.581096 |
| 3 1 | 3 2 | 27 | | -0.197080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072170 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066813 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076896 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087720 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066519 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063394 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065480 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8128 %
Double Excitation Contribution : 8.1872 %
||T1||/||T2|| : 3.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.635256 |
| 3 1 | 2 2 | 26 | | 0.659297 |
| 3 1 | 4 2 | 28 | | -0.267292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060784 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.067452 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066397 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058586 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064383 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064001 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068411 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078718 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058682 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191638
Printed all double excitations greater than 0.057227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4897 %
Double Excitation Contribution : 8.5103 %
||T1||/||T2|| : 3.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084581 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069326 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079788 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.099056 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123921 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.092918 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066923 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085951 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061268 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058345
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= 0.266111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184132 5.010473
2 0.266113 7.241308
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.721081781277682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1795 %
Double Excitation Contribution : 8.8205 %
||T1||/||T2|| : 3.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707396 |
| 3 1 | 2 2 | 26 | | -0.581091 |
| 3 1 | 3 2 | 27 | | -0.197080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072171 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066814 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076896 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087720 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066519 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063394 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065479 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8128 %
Double Excitation Contribution : 8.1872 %
||T1||/||T2|| : 3.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.635250 |
| 3 1 | 2 2 | 26 | | 0.659301 |
| 3 1 | 4 2 | 28 | | -0.267294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060783 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.067451 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066397 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058586 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064384 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064002 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068411 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078718 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058683 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191638
Printed all double excitations greater than 0.057227
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184137 5.010618
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.803058128035939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1836 %
Double Excitation Contribution : 8.8164 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.707414 |
| 3 1 | 2 2 | 26 | | -0.581100 |
| 3 1 | 3 2 | 27 | | -0.197079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072141 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066785 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076878 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087696 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.066508 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063363 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065459 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.303639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652878440 4.4977110271
2 0.2591401364 7.0515618164
3 0.3034943582 8.2585015872
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.821907122072384
@@ 3 2 -7.728054829606848
@@ 3 3 -7.683700607803411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.632617 |
| 3 1 | 2 2 | 26 | | 0.633738 |
| 3 1 | 3 2 | 27 | | 0.297535 |
| 3 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9775 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0155 %
||T1||/||T2|| : 6.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.751512 |
| 3 1 | 2 2 | 26 | | 0.532129 |
| 3 1 | 4 2 | 28 | | -0.288026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036966 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035685 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040783 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050103 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039287 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029887 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034862 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029899 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9892 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.371537 |
| 3 1 | 3 2 | 27 | | 0.892623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043355 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040129 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042786 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050445 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041429 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031922 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034998 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
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= 0.303494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165288 4.497711
2 0.259140 7.051562
3 0.303494 8.258501
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 -7.683700611291414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.632617 |
| 3 1 | 2 2 | 26 | | 0.633738 |
| 3 1 | 3 2 | 27 | | 0.297535 |
| 3 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9775 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0155 %
||T1||/||T2|| : 6.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.751512 |
| 3 1 | 2 2 | 26 | | 0.532129 |
| 3 1 | 4 2 | 28 | | -0.288026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036966 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035685 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040783 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050103 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039287 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029887 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034862 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029899 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9892 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.371537 |
| 3 1 | 3 2 | 27 | | 0.892623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043355 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040129 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042786 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050445 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.041429 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031922 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034998 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
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= 0.259140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165287 4.497691
2 0.259139 7.051536
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.728055773361311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.632619 |
| 3 1 | 2 2 | 26 | | 0.633737 |
| 3 1 | 3 2 | 27 | | 0.297535 |
| 3 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9775 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0155 %
||T1||/||T2|| : 6.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.751510 |
| 3 1 | 2 2 | 26 | | 0.532131 |
| 3 1 | 4 2 | 28 | | -0.288027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036966 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035685 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040783 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050103 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.039287 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029887 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034862 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029899 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028443
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165286 4.497651
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.821909338975443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.0097 % / 1.5072 %
||T1||/||T2|| : 8.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.632619 |
| 3 1 | 2 2 | 26 | | 0.633737 |
| 3 1 | 3 2 | 27 | | 0.297535 |
| 3 1 | 4 2 | 28 | | -0.268789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027501 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025688 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030240 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035790 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027899 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024817 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.027352 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.586654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098753222 8.4321364487
2 0.5545408828 15.0898250220
3 0.5858036031 15.9405269165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.677319643861887
@@ 4 2 -7.432654083227670
@@ 4 3 -7.401391362894426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5351 %
Double Excitation Contribution : 8.4649 %
||T1||/||T2|| : 3.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.945031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091303 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.065387 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084977 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.099757 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116249 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089942 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073632 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.079013 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.073644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.191348
Printed all double excitations greater than 0.058189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.6221 %
Double Excitation Contribution : 35.3779 %
||T1||/||T2|| : 1.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.516841 |
| 4 1 | 3 2 | 14 | | 0.590633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146397 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146397 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.206052 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.148181 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.130734 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.148181 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.130734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8828
Printed all single excitations greater than 0.160776
Printed all double excitations greater than 0.118959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6268 %
Double Excitation Contribution : 17.3732 %
||T1||/||T2|| : 2.1808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.796000 |
| 4 1 | 3 2 | 14 | | 0.434215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.092162 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.092162 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.097713 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.089280 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.089280 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085492 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.089856 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.098681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.181799
Printed all double excitations greater than 0.083362
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= 0.585804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309875 8.432138
2 0.554541 15.089838
3 0.585804 15.940532
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 -7.401391187088220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5351 %
Double Excitation Contribution : 8.4649 %
||T1||/||T2|| : 3.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.945031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091303 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.065387 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084977 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.099757 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116249 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089942 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073632 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.079013 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.073644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.191348
Printed all double excitations greater than 0.058189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.6224 %
Double Excitation Contribution : 35.3776 %
||T1||/||T2|| : 1.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.516847 |
| 4 1 | 3 2 | 14 | | 0.590630 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146397 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146397 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.206052 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.148181 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.130734 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.148181 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.130734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8828
Printed all single excitations greater than 0.160776
Printed all double excitations greater than 0.118958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6266 %
Double Excitation Contribution : 17.3734 %
||T1||/||T2|| : 2.1808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.795996 |
| 4 1 | 3 2 | 14 | | 0.434219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.092163 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.092163 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.097714 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.089282 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.089282 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085491 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.089855 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.098681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.181798
Printed all double excitations greater than 0.083363
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= 0.554541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309877 8.432177
2 0.554558 15.090296
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.432636793397556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5351 %
Double Excitation Contribution : 8.4649 %
||T1||/||T2|| : 3.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.945032 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091303 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.065387 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084977 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.099758 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116249 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089942 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073632 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.079014 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.073644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.191348
Printed all double excitations greater than 0.058189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.6224 %
Double Excitation Contribution : 35.3776 %
||T1||/||T2|| : 1.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.516848 |
| 4 1 | 3 2 | 14 | | 0.590630 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146397 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146397 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.206052 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.148181 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.130734 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.148181 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.130734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8828
Printed all single excitations greater than 0.160776
Printed all double excitations greater than 0.118958
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309889 8.432496
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.677306444066016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5427 %
Double Excitation Contribution : 8.4573 %
||T1||/||T2|| : 3.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.945073 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091224 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.065346 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084909 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.099704 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116192 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.089919 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073599 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.079002 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.073634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.191356
Printed all double excitations greater than 0.058163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.589251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3097337230 8.4282833406
2 0.5674799140 15.4419139721
3 0.5890804488 16.0296944241
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.677461242983694
@@ 4 2 -7.419715051998367
@@ 4 3 -7.398114517183780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8933 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1003 %
||T1||/||T2|| : 6.8167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046487 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.033314 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043441 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.050438 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059753 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046126 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037987 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040543 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.029608 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.038085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.0076 % / 1.9902 %
||T1||/||T2|| : 7.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.755473 |
| 4 1 | 3 2 | 14 | | 0.613406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035375 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032846 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.038262 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.042919 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.032489 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030008 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029957 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029213 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8813 %
Double Excitation Contribution (+/-): 0.0073 % / 2.1115 %
||T1||/||T2|| : 6.7969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.623591 |
| 4 1 | 3 2 | 14 | | 0.763598 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029707 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032860 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036909 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035105 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032651 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.036991 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044884 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034930 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029112
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= 0.589080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309734 8.428283
2 0.567480 15.441914
3 0.589080 16.029694
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 -7.398114521269164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8933 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1003 %
||T1||/||T2|| : 6.8167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046487 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.033314 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043441 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.050438 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059753 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046126 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037987 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040543 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.029608 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.038085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.0076 % / 1.9902 %
||T1||/||T2|| : 7.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.755473 |
| 4 1 | 3 2 | 14 | | 0.613406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035375 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032846 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.038262 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.042919 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.032489 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030008 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029957 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029213 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8813 %
Double Excitation Contribution (+/-): 0.0073 % / 2.1115 %
||T1||/||T2|| : 6.7969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.623591 |
| 4 1 | 3 2 | 14 | | 0.763598 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029707 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032860 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036909 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035105 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032651 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.036991 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044884 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034930 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029112
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= 0.567480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309733 8.428266
2 0.567479 15.441900
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 -7.419715547861490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8933 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1003 %
||T1||/||T2|| : 6.8167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046487 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.033314 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043441 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.050438 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059753 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046126 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037987 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040543 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.029608 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.038085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.0076 % / 1.9902 %
||T1||/||T2|| : 7.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.755473 |
| 4 1 | 3 2 | 14 | | 0.613406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035375 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032846 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.038262 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.042919 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.032489 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030008 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029957 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029213 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309740 8.428465
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.677454580512112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8953 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0984 %
||T1||/||T2|| : 6.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046442 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.033291 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043402 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.050409 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059721 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046115 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037971 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040537 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.029610 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.038082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029015
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9132223933
Total MP2 energy: -7.9750050184
Total CC2 energy: -7.9751055356
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1542086 | 4.19623 | 33844.882 | 96.38 |
| ^1A1 | 2 | 0.2426887 | 6.60390 | 53264.014 | 95.68 |
| ^1A1 | 3 | 0.2589328 | 7.04592 | 56829.180 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1362525 | 3.70762 | 29903.975 | 99.49 |
| ^3A1 | 2 | 0.2264151 | 6.16107 | 49692.363 | 99.25 |
| ^3A1 | 3 | 0.2545877 | 6.92768 | 55875.545 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1924963 | 5.23809 | 42248.049 | 95.67 |
| ^1B1 | 2 | 0.2720036 | 7.40159 | 59697.885 | 95.58 |
| ^1B1 | 3 | 0.3201165 | 8.71081 | 70257.453 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1704479 | 4.63812 | 37408.979 | 99.46 |
| ^3B1 | 2 | 0.2640217 | 7.18440 | 57946.076 | 98.93 |
| ^3B1 | 3 | 0.3105845 | 8.45143 | 68165.417 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1924963 | 5.23809 | 42248.049 | 95.67 |
| ^1B2 | 2 | 0.2720036 | 7.40159 | 59697.885 | 95.58 |
| ^1B2 | 3 | 0.3201165 | 8.71081 | 70257.453 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1704479 | 4.63812 | 37408.979 | 99.46 |
| ^3B2 | 2 | 0.2640217 | 7.18440 | 57946.076 | 98.93 |
| ^3B2 | 3 | 0.3105845 | 8.45143 | 68165.417 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3168906 | 8.62303 | 69549.452 | 95.60 |
| ^1A2 | 2 | 0.5759449 | 15.67226 | 126405.291 | 95.19 |
| ^1A2 | 3 | 0.5989776 | 16.29901 | 131460.389 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3177406 | 8.64616 | 69735.991 | 99.10 |
| ^3A2 | 2 | 0.5754893 | 15.65986 | 126305.298 | 99.21 |
| ^3A2 | 3 | 0.5979969 | 16.27232 | 131245.140 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8208969070
2 ^1A1 -7.7324168283
3 ^1A1 -7.7161727382
1 ^3A1 -7.8388529985
2 ^3A1 -7.7486904700
3 ^3A1 -7.7205178198
1 ^1B1 -7.7826092586
2 ^1B1 -7.7031019530
3 ^1B1 -7.6549890236
1 ^3B1 -7.8046576853
2 ^3B1 -7.7110837858
3 ^3B1 -7.6645210411
1 ^1B2 -7.7826092586
2 ^1B2 -7.7031019530
3 ^1B2 -7.6549890236
1 ^3B2 -7.8046576853
2 ^3B2 -7.7110837858
3 ^3B2 -7.6645210411
1 ^1A2 -7.6582149106
2 ^1A2 -7.3991606483
3 ^1A2 -7.3761279244
1 ^3A2 -7.6573649775
2 ^3A2 -7.3996162499
3 ^3A2 -7.3771086737
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9751055356
Total CCSD energy: -7.9869899339
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1460626 | 3.97457 | 32057.036 | 91.97 |
| ^1A1 | 2 | 0.2359728 | 6.42115 | 51790.039 | 91.68 |
| ^1A1 | 3 | 0.2537911 | 6.90601 | 55700.703 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1331649 | 3.62360 | 29226.314 | 98.83 |
| ^3A1 | 2 | 0.2220730 | 6.04291 | 48739.379 | 98.38 |
| ^3A1 | 3 | 0.2500018 | 6.80289 | 54869.042 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1844108 | 5.01807 | 40473.497 | 91.37 |
| ^1B1 | 2 | 0.2663152 | 7.24681 | 58449.429 | 91.98 |
| ^1B1 | 3 | 0.3121026 | 8.49274 | 68498.599 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1653942 | 4.50060 | 36299.823 | 98.52 |
| ^3B1 | 2 | 0.2592931 | 7.05572 | 56908.263 | 98.02 |
| ^3B1 | 3 | 0.3036393 | 8.26245 | 66641.133 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1844108 | 5.01807 | 40473.497 | 91.37 |
| ^1B2 | 2 | 0.2663152 | 7.24681 | 58449.429 | 91.98 |
| ^1B2 | 3 | 0.3121026 | 8.49274 | 68498.599 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1653942 | 4.50060 | 36299.823 | 98.52 |
| ^3B2 | 2 | 0.2592931 | 7.05572 | 56908.263 | 98.02 |
| ^3B2 | 3 | 0.3036393 | 8.26245 | 66641.133 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3100691 | 8.43741 | 68052.308 | 91.71 |
| ^1A2 | 2 | 0.5568923 | 15.15381 | 122223.728 | 70.40 |
| ^1A2 | 3 | 0.5866539 | 15.96367 | 128755.651 | 85.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3098831 | 8.43235 | 68011.482 | 97.94 |
| ^3A2 | 2 | 0.5676267 | 15.44591 | 124579.650 | 98.05 |
| ^3A2 | 3 | 0.5892509 | 16.03433 | 129325.620 | 97.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8409273277
2 ^1A1 -7.7510171527
3 ^1A1 -7.7331988534
1 ^3A1 -7.8538250474
2 ^3A1 -7.7649169824
3 ^3A1 -7.7369881810
1 ^1B1 -7.8025791113
2 ^1B1 -7.7206747398
3 ^1B1 -7.6748873494
1 ^3B1 -7.8215957705
2 ^3B1 -7.7276968060
3 ^3B1 -7.6833505853
1 ^1B2 -7.8025791113
2 ^1B2 -7.7206747398
3 ^1B2 -7.6748873494
1 ^3B2 -7.8215957705
2 ^3B2 -7.7276968060
3 ^3B2 -7.6833505853
1 ^1A2 -7.6769208000
2 ^1A2 -7.4300976486
3 ^1A2 -7.4003360146
1 ^3A2 -7.6771068198
2 ^3A2 -7.4193632758
3 ^3A2 -7.3977390468
Total SCF energy: -7.9132223933
Total RSTAR energy: -7.9869899339
Total CC3 energy: -7.9871949660
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1456913 | 3.96446 | 31975.538 | 91.73 |
| ^1A1 | 2 | 0.2357606 | 6.41537 | 51743.462 | 91.53 |
| ^1A1 | 3 | 0.2535917 | 6.90058 | 55656.951 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1331473 | 3.62312 | 29222.455 | 98.80 |
| ^3A1 | 2 | 0.2219677 | 6.04005 | 48716.279 | 98.35 |
| ^3A1 | 3 | 0.2498498 | 6.79876 | 54835.684 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1841368 | 5.01062 | 40413.364 | 91.18 |
| ^1B1 | 2 | 0.2661132 | 7.24131 | 58405.093 | 91.81 |
| ^1B1 | 3 | 0.3119131 | 8.48759 | 68457.005 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1652856 | 4.49765 | 36276.002 | 98.48 |
| ^3B1 | 2 | 0.2591392 | 7.05154 | 56874.478 | 97.98 |
| ^3B1 | 3 | 0.3034944 | 8.25850 | 66609.311 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1841368 | 5.01062 | 40413.364 | 91.18 |
| ^1B2 | 2 | 0.2661132 | 7.24131 | 58405.093 | 91.81 |
| ^1B2 | 3 | 0.3119131 | 8.48759 | 68457.005 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1652856 | 4.49765 | 36276.002 | 98.48 |
| ^3B2 | 2 | 0.2591392 | 7.05154 | 56874.478 | 97.98 |
| ^3B2 | 3 | 0.3034944 | 8.25850 | 66609.311 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3098885 | 8.43250 | 68012.668 | 91.54 |
| ^1A2 | 2 | 0.5545582 | 15.09030 | 121711.449 | 64.62 |
| ^1A2 | 3 | 0.5858038 | 15.94053 | 128569.067 | 82.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3097404 | 8.42846 | 67980.156 | 97.90 |
| ^3A2 | 2 | 0.5674794 | 15.44190 | 124547.335 | 98.00 |
| ^3A2 | 3 | 0.5890804 | 16.02969 | 129288.212 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8415036920
2 ^1A1 -7.7514344056
3 ^1A1 -7.7336032352
1 ^3A1 -7.8540476634
2 ^3A1 -7.7652272661
3 ^3A1 -7.7373452028
1 ^1B1 -7.8030581280
2 ^1B1 -7.7210817813
3 ^1B1 -7.6752818985
1 ^3B1 -7.8219093390
2 ^3B1 -7.7280557734
3 ^3B1 -7.6837006113
1 ^1B2 -7.8030581280
2 ^1B2 -7.7210817813
3 ^1B2 -7.6752818985
1 ^3B2 -7.8219093390
2 ^3B2 -7.7280557734
3 ^3B2 -7.6837006113
1 ^1A2 -7.6773064441
2 ^1A2 -7.4326367934
3 ^1A2 -7.4013911871
1 ^3A2 -7.6774545805
2 ^3A2 -7.4197155479
3 ^3A2 -7.3981145213
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2082.785 536.710
Date and time (Linux) : Sat Jan 18 07:40:22 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 45 seconds
Total wall time used in DALTON: 8 minutes 58 seconds
Date and time (Linux) : Sat Jan 18 07:40:23 2020
Host name : nazare094.cluster
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