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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-11.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 07:21:17 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 -0.13816438 Isotope 1
1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.298594 0.000000 1.000000 0.000000
IC 0.298594 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1692529.56 MHz ( 56.456709 cm-1)
@ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279
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 1.93 seconds
Total CPU time used in HERMIT: 2.17 seconds
Total wall time used in HERMIT: 0.56 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
-2.617379 -0.465086 -0.149672 -0.071864
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 07:21:18 2020
Host name : nazare095.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 0.84 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.29702045750 2.00D+00 -7.30D+00 2 0 0 0
Virial theorem: -V/T = 1.782261
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.39991324845 3.15D-01 -1.03D-01 2 0 0 0
Virial theorem: -V/T = 1.844539
@ MULPOP Li -0.19; H 0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.40990385027 8.14D-02 -9.99D-03 2 0 0 0
Virial theorem: -V/T = 1.850776
@ MULPOP Li -0.25; H 0.25;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.41237462522 4.00D-02 -2.47D-03 2 0 0 0
Virial theorem: -V/T = 1.852075
@ MULPOP Li -0.17; H 0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.41358907915 1.17D-02 -1.21D-03 2 0 0 0
Virial theorem: -V/T = 1.852423
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 6 -7.41373767043 2.92D-03 -1.49D-04 2 0 0 0
Virial theorem: -V/T = 1.852381
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 7 -7.41374768515 3.50D-04 -1.00D-05 2 0 0 0
Virial theorem: -V/T = 1.852395
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 8 -7.41374774571 5.78D-05 -6.06D-08 2 0 0 0
Virial theorem: -V/T = 1.852389
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 9 -7.41374774652 8.37D-06 -8.09D-10 2 0 0 0
Virial theorem: -V/T = 1.852391
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 10 -7.41374774655 1.41D-06 -3.07D-11 2 0 0 0
Virial theorem: -V/T = 1.852390
@ MULPOP Li -0.08; H 0.08;
-----------------------------------------------------------------------------
@ 11 -7.41374774655 3.34D-07 -4.65D-13 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.413747746548 3.34D-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 -2.68544863 -0.28162680 -0.00344891 0.04930945 0.05145400
0.14756084 0.17108962 0.17149545 0.18175801 0.35327940
0.39456665 0.44774804 0.45707052 0.46297256 0.50653971
0.68442561 0.79476456 0.93337163 0.99042665 1.04751927
1.18855573 1.24037678
2 B1 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604
0.49444359 0.50307748 0.56676412 0.96898521 1.09908513
1.23744291 1.24846857 1.27771371 1.34717919 1.81969758
1.98059782 2.95192917 3.52426751 4.88089235 5.90202515
3 B2 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604
0.49444359 0.50307748 0.56676412 0.96898521 1.09908513
1.23744291 1.24846857 1.27771371 1.34717919 1.81969758
1.98059782 2.95192917 3.52426751 4.88089235 5.90202515
4 A2 0.17108962 0.45707052 0.50653971 0.99042665 1.24037678
1.24925683 1.31305716 1.94372455 3.20073300 6.23831880
8.82755943
E(LUMO) : -0.00344891 au (symmetry 1)
- E(HOMO) : -0.28162680 au (symmetry 1)
------------------------------------------
gap : 0.27817789 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.536 0.437
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.413747746548
@ Nuclear repulsion: 2.727272727273
@ Electronic energy: -10.141020473821
@ Final gradient norm: 0.000000334255
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0057 0.0619 -0.0169 0.0262 0.0185 -0.0980 -0.0000
2 Li :s 0.0307 0.5427 0.0063 -0.0128 -0.0452 -0.0392 -0.0000
3 Li :s 0.2578 0.0498 13.5954 7.3952 47.4032 57.4033 -0.0000
4 Li :s 0.2617 0.4623 -20.0773 -33.7724 -68.0973 -97.6155 0.0000
5 Li :s -0.0085 0.0216 2.4773 3.8971 5.9747 5.8266 -0.0000
6 Li :pz 0.0545 0.2074 -0.0832 -0.0629 0.0630 -0.0178 0.0000
7 Li :pz 0.0242 0.0037 -0.3410 -2.4936 -0.0236 -5.9973 0.0000
8 Li :pz 0.0011 0.0645 0.2257 -1.7494 2.1003 -0.3598 -0.0000
9 Li :pz -0.0002 0.0027 -0.5290 1.4292 -1.0820 0.4707 0.0000
10 Li :dxx -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 0.4082
11 Li :dyy -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 -0.4082
12 Li :dzz -0.0107 -0.0122 -0.0918 0.2286 -0.3828 -0.3095 0.0000
13 Li :dxx -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 -1.8274
14 Li :dyy -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 1.8274
15 Li :dzz -0.0672 0.0171 0.6382 0.0449 2.2487 3.3441 -0.0000
16 Li :dxx -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 0.9069
17 Li :dyy -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 -0.9069
18 Li :dzz -0.0402 -0.0313 2.5318 3.3071 8.3271 13.2861 -0.0000
19 Li :fxxz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 0.0135
20 Li :fyyz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 -0.0135
21 Li :fzzz -0.0014 0.0111 0.0406 0.1004 0.1092 0.4116 -0.0000
22 Li :fxxz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 -0.0426
23 Li :fyyz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 0.0426
24 Li :fzzz -0.0020 0.0145 0.1681 -0.0517 0.5000 1.2876 -0.0000
25 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 0.1392
26 Li :g500 0.0018 -0.0011 -0.0169 0.0124 -0.0351 -0.1211 -0.0000
27 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 0.1392
28 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 -0.1392
29 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 -0.1392
30 Li :g500 0.0007 -0.0028 -0.0207 0.0380 -0.0941 -0.0567 0.0000
31 H :s 0.4433 0.8289 -0.1939 -0.1289 0.1950 0.1558 0.0000
32 H :s -0.1348 -0.0073 0.1019 0.0665 0.2095 0.6501 -0.0000
33 H :s -0.3014 -0.0472 0.8773 1.0704 2.2296 8.3003 -0.0000
34 H :s -0.1306 -0.1174 -4.6676 9.6633 -16.0978 -21.2747 0.0000
35 H :pz -0.0318 0.0075 0.0033 0.0481 -0.0055 0.0901 -0.0000
36 H :pz 0.0707 -0.0270 -0.0112 -0.2045 -0.0009 -0.3899 0.0000
37 H :pz 0.0349 0.0257 -0.1319 -0.5570 -0.3179 -1.0591 0.0000
41 H :dxx -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 0.0002
42 H :dyy -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 -0.0002
43 H :dzz -0.0169 -0.0064 0.0152 0.0333 0.0285 0.0805 -0.0000
44 H :fxxz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 -0.0002
45 H :fyyz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 0.0002
46 H :fzzz -0.0059 0.0028 0.0006 0.0163 -0.0016 0.0325 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0365 -0.2083 -0.2633 -0.0307 -0.3130
2 Li :s -0.1566 -0.4505 -0.6565 0.0586 -0.4031
3 Li :s -81.2003 18.1368 121.4528 65.8628 20.5993
4 Li :s 94.2058 31.2625-167.7191 7.3052 22.0469
5 Li :s -5.3139 -2.9038 6.9169 -1.1398 -1.5941
6 Li :pz 0.1328 0.0024 -0.0740 0.2505 0.0460
7 Li :pz -2.3416 3.4726 -9.9642 8.0131 -1.4746
8 Li :pz -4.3973 4.4810 2.8322 5.9717 2.2392
9 Li :pz 1.1403 -1.0146 -0.2484 -0.9354 -0.2236
10 Li :dxx -0.0605 -0.2205 0.8279 -0.2458 -0.3625
11 Li :dyy -0.0605 -0.2205 0.8279 -0.2458 -0.3625
12 Li :dzz 0.9099 -1.0340 -1.6789 -3.3091 -1.0391
13 Li :dxx -1.1478 1.2131 6.2494 0.6667 4.2564
14 Li :dyy -1.1478 1.2131 6.2494 0.6667 4.2564
15 Li :dzz -4.4412 2.5381 11.0791 10.4137 2.1803
16 Li :dxx -11.6741 -3.3531 22.4006 0.1203 -2.5720
17 Li :dyy -11.6741 -3.3531 22.4006 0.1203 -2.5720
18 Li :dzz -12.3553 -1.0994 24.6489 1.7149 0.0466
19 Li :fxxz -0.2071 0.2094 1.1792 0.1918 0.6296
20 Li :fyyz -0.2071 0.2094 1.1792 0.1918 0.6296
21 Li :fzzz -0.0855 -0.0519 0.8402 -0.2344 0.1730
22 Li :fxxz -0.5972 0.8227 3.1441 1.7257 1.4977
23 Li :fyyz -0.5972 0.8227 3.1441 1.7257 1.4977
24 Li :fzzz -0.8252 1.0188 3.4587 1.8904 1.9218
25 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003
26 Li :g500 -0.0085 -0.1350 0.0482 0.0160 -0.4007
27 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491
28 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003
29 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491
30 Li :g500 0.2324 -0.1937 -0.4102 -0.8247 -0.0998
31 H :s 0.2269 -0.2244 -0.1080 0.3396 -0.1693
32 H :s -0.2730 0.1405 1.2043 -0.5320 0.8810
33 H :s -2.8339 2.6784 20.8306 7.1238 6.4362
34 H :s 36.6149 -44.0569 -75.6120 -85.2171 -49.8439
35 H :pz 0.0398 -0.0724 0.1459 -0.0726 -0.0412
36 H :pz -0.1535 0.3209 -0.6778 0.3471 0.1877
37 H :pz 0.2586 1.1110 -2.0677 2.4660 1.1611
41 H :dxx -0.0474 0.0268 0.1425 -0.0972 0.1433
42 H :dyy -0.0474 0.0268 0.1425 -0.0972 0.1433
43 H :dzz -0.0334 -0.0635 0.1324 -0.2580 0.0217
44 H :fxxz 0.0164 -0.0291 0.0512 -0.0294 -0.0204
45 H :fyyz 0.0164 -0.0291 0.0512 -0.0294 -0.0204
46 H :fzzz 0.0157 -0.0227 0.0534 -0.0182 -0.0116
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388
2 Li :px -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128
3 Li :px -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919
4 Li :px 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048
5 Li :dxz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 -0.0000 -2.3586
6 Li :dxz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772
7 Li :dxz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193
8 Li :fxxx 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712
9 Li :fxyy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712
10 Li :fxzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816
11 Li :fxxx 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032
12 Li :fxyy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032
13 Li :fxzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470
14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868
15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868
16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 0.0000 -0.5117
17 H :px 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226
18 H :px -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962
19 H :px 0.6966 1.4714 1.0392 3.9978 0.7733 -0.0000 2.8109
20 H :dxz 0.0018 0.0054 0.0013 0.0110 -0.0004 -0.0000 0.0013
21 H :dxz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 -0.0000 -0.0883
22 H :fxxx 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176
23 H :fxyy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176
24 H :fxzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154
Orbital 8 9 10
1 Li :px 0.4071 0.0558 -0.1414
2 Li :px 18.7463 -9.6719 36.7764
3 Li :px 3.4114 -0.5706 2.8186
4 Li :px -0.8014 0.0982 -0.5758
5 Li :dxz 3.4592 -4.8347 6.5555
6 Li :dxz -2.4719 12.8982 -2.5210
7 Li :dxz 0.1081 -1.5122 -0.0100
8 Li :fxxx -0.9974 0.5273 -2.1808
9 Li :fxyy -0.9974 0.5273 -2.1808
10 Li :fxzz 0.2059 0.0260 0.5848
11 Li :fxxx -2.1162 0.8553 -3.2799
12 Li :fxyy -2.1162 0.8553 -3.2799
13 Li :fxzz -2.1398 0.8252 -3.6472
14 Li :g500 0.3347 -1.2671 0.3873
15 Li :g500 0.3347 -1.2671 0.3873
16 Li :g500 0.5409 -1.3864 0.8932
17 H :px -0.0609 0.2574 0.2327
18 H :px 0.1872 -0.9958 -1.1424
19 H :px -8.1945 4.5977 -16.2107
20 H :dxz -0.0254 0.0089 -0.0356
21 H :dxz 0.3097 -0.1176 0.6111
22 H :fxxx -0.0293 0.0963 0.0800
23 H :fxyy -0.0293 0.0963 0.0800
24 H :fxzz -0.0370 0.1003 0.0612
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388
2 Li :py -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128
3 Li :py -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919
4 Li :py 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048
5 Li :dyz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 -0.0000 -2.3586
6 Li :dyz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772
7 Li :dyz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193
8 Li :fxxy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712
9 Li :fyyy 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712
10 Li :fyzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816
11 Li :fxxy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032
12 Li :fyyy 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032
13 Li :fyzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470
14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868
15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868
16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 -0.0000 -0.5117
17 H :py 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226
18 H :py -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962
19 H :py 0.6966 1.4714 1.0392 3.9978 0.7733 0.0000 2.8109
20 H :dyz 0.0018 0.0054 0.0013 0.0110 -0.0004 0.0000 0.0013
21 H :dyz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 0.0000 -0.0883
22 H :fxxy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176
23 H :fyyy 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176
24 H :fyzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154
Orbital 8 9 10
1 Li :py 0.4071 0.0558 -0.1414
2 Li :py 18.7463 -9.6719 36.7764
3 Li :py 3.4114 -0.5706 2.8186
4 Li :py -0.8014 0.0982 -0.5758
5 Li :dyz 3.4592 -4.8347 6.5555
6 Li :dyz -2.4719 12.8982 -2.5210
7 Li :dyz 0.1081 -1.5122 -0.0100
8 Li :fxxy -0.9974 0.5273 -2.1808
9 Li :fyyy -0.9974 0.5273 -2.1808
10 Li :fyzz 0.2059 0.0260 0.5848
11 Li :fxxy -2.1162 0.8553 -3.2799
12 Li :fyyy -2.1162 0.8553 -3.2799
13 Li :fyzz -2.1398 0.8252 -3.6472
14 Li :g500 0.3347 -1.2671 0.3873
15 Li :g500 0.3347 -1.2671 0.3873
16 Li :g500 0.5409 -1.3864 0.8932
17 H :py -0.0609 0.2574 0.2327
18 H :py 0.1872 -0.9958 -1.1424
19 H :py -8.1945 4.5977 -16.2107
20 H :dyz -0.0254 0.0089 -0.0356
21 H :dyz 0.3097 -0.1176 0.6111
22 H :fxxy -0.0293 0.0963 0.0800
23 H :fyyy -0.0293 0.0963 0.0800
24 H :fyzz -0.0370 0.1003 0.0612
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8164 1.5673 0.9815 3.0470 0.0973 -0.0000 0.4640
2 Li :dxy 3.6548 -7.5788 -4.1857 -11.5686 0.3866 0.0000 -0.3807
3 Li :dxy -1.8139 1.5990 0.8521 1.4501 -0.0311 -0.0000 0.0606
4 Li :fxyz -0.0270 -0.2571 0.4571 -0.2254 -0.0416 0.0000 1.7690
5 Li :fxyz 0.0852 0.7201 -1.1398 0.1148 0.1114 0.0000 -1.0770
6 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 0.2887 0.0044
7 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 -0.2887 0.0044
8 Li :g500 -0.2785 0.5483 0.3542 1.0645 0.6281 -0.0000 0.1112
9 H :dxy -0.0002 -0.0117 0.0142 -0.0062 0.0263 0.0000 0.0458
10 H :dxy -0.0003 0.0767 -0.1162 0.0766 -0.1931 -0.0000 -0.3199
11 H :fxyz 0.0005 -0.0000 0.0031 -0.0090 -0.0128 -0.0000 0.0015
Orbital 8 9 10
1 Li :dxy -0.7658 -1.1865 0.0303
2 Li :dxy 10.2258 -2.2310 2.4645
3 Li :dxy -0.9850 0.1782 -0.2316
4 Li :fxyz 0.0375 -1.1940 -0.0067
5 Li :fxyz -0.0083 0.5243 -0.0085
6 Li :g500 -1.1321 0.3222 -0.2718
7 Li :g500 -1.1321 0.3222 -0.2718
8 Li :g500 -1.1305 0.0783 -0.3488
9 H :dxy 0.0196 -0.1595 -0.1371
10 H :dxy -0.1563 2.0638 -0.1255
11 H :fxyz 0.0120 -0.0317 1.0562
Total CPU time used in SIRIUS : 1.64 seconds
Total wall time used in SIRIUS : 0.46 seconds
Date and time (Linux) : Sat Jan 18 07:21:18 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -7.4827733733061379
Iter. 1: Coupled cluster CC2 energy : -7.4827655336195535
Iter. 2: Coupled cluster CC2 energy : -7.4829841376061541
Iter. 3: Coupled cluster CC2 energy : -7.4829982843878673
Iter. 4: Coupled cluster CC2 energy : -7.4829884938776052
Iter. 5: Coupled cluster CC2 energy : -7.4829928016292113
Iter. 6: Coupled cluster CC2 energy : -7.4829939788279098
Iter. 7: Coupled cluster CC2 energy : -7.4829936217375232
Iter. 8: Coupled cluster CC2 energy : -7.4829936401630892
Iter. 9: Coupled cluster CC2 energy : -7.4829936468238643
CC2 energy converged to within 0.10D-07 is -7.482993646824
Final 2-norm of the CC vector function: 9.01944339D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4137477465
Total MP2 energy: -7.4827733733
Total CC2 energy: -7.4829936468
+--------------------------------------------+
! 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 0.0855228261 2.3271944805
2 0.2037598932 5.5445887416
3 0.2122522818 5.7756783904
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.397470820693761
@@ 1 2 -7.279233753580701
@@ 1 3 -7.270741364991016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0167 %
Double Excitation Contribution : 2.9833 %
||T1||/||T2|| : 5.7026
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 | | 0.795029 |
| 1 1 | 3 2 | 47 | | -0.507164 |
| 1 1 | 6 2 | 50 | | -0.250391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.060683 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.040466 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.065437 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.054627 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.041669 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.040101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1501 %
Double Excitation Contribution : 4.8499 %
||T1||/||T2|| : 4.4293
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 | | 0.475559 |
| 1 1 | 2 2 | 46 | | 0.505701 |
| 1 1 | 3 2 | 47 | | 0.602966 |
| 1 1 | 6 2 | 50 | | 0.240834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058827 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.092988 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.065186 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.056077 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.044384 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.049237 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.044063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195090
Printed all double excitations greater than 0.044045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4991 %
Double Excitation Contribution : 4.5009 %
||T1||/||T2|| : 4.6063
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 | | -0.307881 |
| 1 1 | 2 2 | 46 | | 0.797290 |
| 1 1 | 3 2 | 47 | | -0.384673 |
| 1 1 | 6 2 | 50 | | -0.211098 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.043654 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.042758 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.066326 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066546 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.076367 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.052367 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.066127 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.061235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042431
--------------------------
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 0.0612833641 1.6676051676
2 0.1880496271 5.1170906547
3 0.2054794357 5.5913798724
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.421710282674320
@@ 1 2 -7.294944019683042
@@ 1 3 -7.277514211112379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5881 %
Double Excitation Contribution (+/-): 0.0135 % / 0.3984 %
||T1||/||T2|| : 15.5493
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 | | 0.760961 |
| 1 1 | 3 2 | 47 | | -0.509448 |
| 1 1 | 6 2 | 50 | | -0.322714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.016278 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025252 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.015306 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.019944 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.013698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.0068 % / 0.8208 %
||T1||/||T2|| : 10.9465
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 | | 0.817643 |
| 1 1 | 4 2 | 48 | | -0.335959 |
| 1 1 | 7 2 | 51 | | 0.331120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043782 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.021447 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.022677 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027925 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.019497 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.019073 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7534 %
Double Excitation Contribution (+/-): 0.0094 % / 1.2372 %
||T1||/||T2|| : 8.9005
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 | | 0.604534 |
| 1 1 | 3 2 | 47 | | 0.699567 |
| 1 1 | 6 2 | 50 | | 0.326620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025278 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053149 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.032034 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.031070 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.027155 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027980 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033482 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.024215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022330
*******************************************************************************
--------------------------
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 0.1408763301 3.8334399455
2 0.2251943200 6.1278491623
3 0.2809747177 7.6457109969
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.342117316683094
@@ 2 2 -7.257799326866714
@@ 2 3 -7.202018929115105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5574 %
Double Excitation Contribution : 4.4426 %
||T1||/||T2|| : 4.6378
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 | | 0.693331 |
| 2 1 | 2 2 | 26 | | -0.633131 |
| 2 1 | 4 2 | 28 | | 0.232709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070803 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047774 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063801 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.042715 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047537 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058860 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0465 %
Double Excitation Contribution : 4.9535 %
||T1||/||T2|| : 4.3804
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 | | 0.674885 |
| 2 1 | 2 2 | 26 | | 0.623917 |
| 2 1 | 4 2 | 28 | | -0.315546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080005 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.071874 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077967 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053816 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057574 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052832 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3490 %
Double Excitation Contribution : 4.6510 %
||T1||/||T2|| : 4.5278
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 | | 0.960788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.076247 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.070723 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084843 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.054259 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.068223 |
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.047784 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043133
*******************************************************************************
--------------------------
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 0.1067568637 2.9050020362
2 0.2175111033 5.9187782014
3 0.2716212159 7.3911892664
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.376236783086624
@@ 2 2 -7.265482543538986
@@ 2 3 -7.211372430887760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5683 %
Double Excitation Contribution (+/-): 0.0099 % / 0.4218 %
||T1||/||T2|| : 15.1877
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 | | -0.570077 |
| 2 1 | 2 2 | 26 | | 0.675131 |
| 2 1 | 3 2 | 27 | | 0.235945 |
| 2 1 | 4 2 | 28 | | -0.360840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017110 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015085 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019007 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016460 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.013533 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016708 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7577 %
Double Excitation Contribution (+/-): 0.0083 % / 1.2339 %
||T1||/||T2|| : 8.9162
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 | | 0.806535 |
| 2 1 | 2 2 | 26 | | 0.450029 |
| 2 1 | 4 2 | 28 | | -0.325182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043040 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033807 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026279 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041683 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027383 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028499 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0606 %
Double Excitation Contribution (+/-): 0.0082 % / 0.9312 %
||T1||/||T2|| : 10.2688
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 | | -0.327053 |
| 2 1 | 3 2 | 27 | | 0.919997 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.038644 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026903 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022497 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035209 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.022158 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.020585 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.032075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019385
*******************************************************************************
--------------------------
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 0.1408763301 3.8334399455
2 0.2251943200 6.1278491623
3 0.2809747177 7.6457109969
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.342117316683096
@@ 3 2 -7.257799326866705
@@ 3 3 -7.202018929115090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5574 %
Double Excitation Contribution : 4.4426 %
||T1||/||T2|| : 4.6378
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 | | 0.693331 |
| 3 1 | 2 2 | 26 | | -0.633131 |
| 3 1 | 4 2 | 28 | | 0.232709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070803 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047774 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063801 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.042715 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047537 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058860 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0465 %
Double Excitation Contribution : 4.9535 %
||T1||/||T2|| : 4.3804
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 | | 0.674885 |
| 3 1 | 2 2 | 26 | | 0.623917 |
| 3 1 | 4 2 | 28 | | -0.315546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080005 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.071874 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077967 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053816 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057574 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052832 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3490 %
Double Excitation Contribution : 4.6510 %
||T1||/||T2|| : 4.5278
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 | | 0.960788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.076247 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.070723 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084843 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.054259 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.068223 |
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.047784 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043133
*******************************************************************************
--------------------------
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 0.1067568637 2.9050020362
2 0.2175111033 5.9187782014
3 0.2716212159 7.3911892664
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.376236783086624
@@ 3 2 -7.265482543538978
@@ 3 3 -7.211372430887752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5683 %
Double Excitation Contribution (+/-): 0.0099 % / 0.4218 %
||T1||/||T2|| : 15.1877
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 | | -0.570077 |
| 3 1 | 2 2 | 26 | | 0.675131 |
| 3 1 | 3 2 | 27 | | 0.235945 |
| 3 1 | 4 2 | 28 | | -0.360840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017110 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015085 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019007 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016460 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.013533 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016708 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7577 %
Double Excitation Contribution (+/-): 0.0083 % / 1.2339 %
||T1||/||T2|| : 8.9162
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 | | 0.806535 |
| 3 1 | 2 2 | 26 | | 0.450029 |
| 3 1 | 4 2 | 28 | | -0.325182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043040 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033807 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026279 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041683 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027383 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028499 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0606 %
Double Excitation Contribution (+/-): 0.0082 % / 0.9312 %
||T1||/||T2|| : 10.2688
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 | | -0.327053 |
| 3 1 | 3 2 | 27 | | 0.919997 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.038644 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026903 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022497 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035209 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.022158 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.020585 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.032075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019385
*******************************************************************************
--------------------------
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 0.2737559013 7.4492770090
2 0.5250908579 14.2884490797
3 0.5536435242 15.0654066532
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.209237745562050
@@ 4 2 -6.957902788914395
@@ 4 3 -6.929350122594955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8956 %
Double Excitation Contribution : 5.1044 %
||T1||/||T2|| : 4.3117
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 | | 0.962443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091683 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.068159 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.051992 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091989 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.055881 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.048159 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | -0.050044 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.068055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194829
Printed all double excitations greater than 0.045186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2076 %
Double Excitation Contribution : 5.7924 %
||T1||/||T2|| : 4.0329
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 | | -0.867495 |
| 4 1 | 3 2 | 14 | | -0.398854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.066765 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.049122 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.049122 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.072804 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.048603 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.066872 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | -0.050148 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.053622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8064 %
Double Excitation Contribution : 5.1936 %
||T1||/||T2|| : 4.2725
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 | | 0.423103 |
| 4 1 | 3 2 | 14 | | -0.872535 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.059398 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.048142 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.064544 |
| 4 1 1 1 | 6 11 1 2 | 6 55 | 3498 | -0.045614 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.060375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045579
*******************************************************************************
--------------------------
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 0.2748317452 7.4785522125
2 0.5256790935 14.3044557854
3 0.5526822718 15.0392496437
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.208161901594170
@@ 4 2 -6.957314553286958
@@ 4 3 -6.930311375034524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0412 %
Double Excitation Contribution (+/-): 0.0080 % / 0.9508 %
||T1||/||T2|| : 10.1633
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 | | 0.981738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.039924 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031481 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023050 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039470 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.026308 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.025314 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | 0.021835 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.034055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1118 %
Double Excitation Contribution (+/-): 0.0090 % / 0.8792 %
||T1||/||T2|| : 10.5636
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 | | -0.852238 |
| 4 1 | 3 2 | 14 | | -0.480987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.019025 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031341 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.023592 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.031904 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.019948 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.024993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.0080 % / 0.8322 %
||T1||/||T2|| : 10.8634
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 | | 0.493962 |
| 4 1 | 3 2 | 14 | | -0.860061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.020191 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.020845 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.029196 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.022090 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028291 |
| 4 1 1 1 | 6 11 1 2 | 6 55 | (-) 3498 | 0.019315 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.026868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
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 : -7.4829936468238643
Iter. 1: Coupled cluster CCSD energy : -7.4925135437573971
Iter. 2: Coupled cluster CCSD energy : -7.4970215819087764
Iter. 3: Coupled cluster CCSD energy : -7.4970193236925589
Iter. 4: Coupled cluster CCSD energy : -7.4970243221680164
Iter. 5: Coupled cluster CCSD energy : -7.4971127019767474
Iter. 6: Coupled cluster CCSD energy : -7.4971239780857237
Iter. 7: Coupled cluster CCSD energy : -7.4971156056129287
Iter. 8: Coupled cluster CCSD energy : -7.4971190589186341
Iter. 9: Coupled cluster CCSD energy : -7.4971195290454951
Iter. 10: Coupled cluster CCSD energy : -7.4971194561549677
Iter. 11: Coupled cluster CCSD energy : -7.4971193755130034
Iter. 12: Coupled cluster CCSD energy : -7.4971193827309568
CCSD energy converged to within 0.10D-07 is -7.497119382731
Final 2-norm of the CC vector function: 2.47724266D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4829936468
Total CCSD energy: -7.4971193827
+--------------------------------------------+
! 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 0.0796304718 2.1668553622
2 0.1980159022 5.3882867949
3 0.2064344090 5.6173660174
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.417488910958006
@@ 1 2 -7.299103480512562
@@ 1 3 -7.290684973734698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8418 %
Double Excitation Contribution : 9.1582 %
||T1||/||T2|| : 3.1495
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 | | 0.771499 |
| 1 1 | 3 2 | 47 | | -0.489471 |
| 1 1 | 6 2 | 50 | | -0.240402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.102152 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.063407 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.131090 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.080256 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.103823 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078578 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.060928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190622
Printed all double excitations greater than 0.060525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1841 %
Double Excitation Contribution : 10.8159 %
||T1||/||T2|| : 2.8715
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 | | 0.371523 |
| 1 1 | 2 2 | 46 | | 0.639014 |
| 1 1 | 3 2 | 47 | | 0.497003 |
| 1 1 | 6 2 | 50 | | 0.189278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.139017 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.072411 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.088542 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.068492 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.074673 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.090704 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.069878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.188875
Printed all double excitations greater than 0.065775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8866 %
Double Excitation Contribution : 10.1134 %
||T1||/||T2|| : 2.9812
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 | | -0.397030 |
| 1 1 | 2 2 | 46 | | 0.642429 |
| 1 1 | 3 2 | 47 | | -0.492203 |
| 1 1 | 6 2 | 50 | | -0.251815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.066345 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.111767 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.076647 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.097670 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.069417 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089283 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.073561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063603
--------------------------
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 0.0623875778 1.6976523486
2 0.1838165310 5.0019022495
3 0.2006798794 5.4607773006
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.434731804961224
@@ 1 2 -7.313302851720939
@@ 1 3 -7.296439503365913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0036 %
Double Excitation Contribution (+/-): 0.0155 % / 0.9809 %
||T1||/||T2|| : 9.9679
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 | | 0.766941 |
| 1 1 | 3 2 | 47 | | -0.509445 |
| 1 1 | 6 2 | 50 | | -0.313469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024057 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035798 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021230 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022072 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021293 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033959 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021062 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6079 %
Double Excitation Contribution (+/-): 0.0057 % / 2.3864 %
||T1||/||T2|| : 6.3878
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 | | 0.828015 |
| 1 1 | 4 2 | 48 | | -0.322736 |
| 1 1 | 7 2 | 51 | | 0.332396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.068906 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.031187 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.050211 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032830 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.046987 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.051888 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1398 %
Double Excitation Contribution (+/-): 0.0083 % / 2.8518 %
||T1||/||T2|| : 5.8278
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 | | 0.598033 |
| 1 1 | 3 2 | 47 | | 0.692245 |
| 1 1 | 6 2 | 50 | | 0.338030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.084113 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.062037 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.049275 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.041162 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.038321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033824
*******************************************************************************
--------------------------
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 0.1326499231 3.6095880242
2 0.2200830834 5.9887653396
3 0.2722652374 7.4087139820
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.364469459583042
@@ 2 2 -7.277036299362583
@@ 2 3 -7.224854145327829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3647 %
Double Excitation Contribution : 11.6353 %
||T1||/||T2|| : 2.7558
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 | | 0.660943 |
| 2 1 | 2 2 | 26 | | -0.612896 |
| 2 1 | 4 2 | 28 | | 0.223578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.107378 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077730 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076663 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.085211 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082995 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.104213 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.075560 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069901 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.080221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188005
Printed all double excitations greater than 0.068221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1477 %
Double Excitation Contribution : 10.8523 %
||T1||/||T2|| : 2.8661
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 | | 0.660796 |
| 2 1 | 2 2 | 26 | | 0.597778 |
| 2 1 | 4 2 | 28 | | -0.303654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.101653 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.068865 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069501 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081539 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.081851 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.097312 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.090447 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.072264 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.076083 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.188836
Printed all double excitations greater than 0.065886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2568 %
Double Excitation Contribution : 11.7432 %
||T1||/||T2|| : 2.7414
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 | | 0.919495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.138929 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.090994 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.101688 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108678 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.119699 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.089955 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.129563 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.187890
Printed all double excitations greater than 0.068537
*******************************************************************************
--------------------------
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 0.1054462553 2.8693385663
2 0.2127257851 5.7885630702
3 0.2643107859 7.1922623464
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.391673127437544
@@ 2 2 -7.284393597613658
@@ 2 3 -7.232808596814496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4147 %
Double Excitation Contribution (+/-): 0.0109 % / 1.5745 %
||T1||/||T2|| : 7.8789
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 | | -0.580161 |
| 2 1 | 2 2 | 26 | | 0.669856 |
| 2 1 | 3 2 | 27 | | 0.230854 |
| 2 1 | 4 2 | 28 | | -0.346108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036139 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025227 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028660 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.028423 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031605 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036036 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029138 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.027075 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1703 %
Double Excitation Contribution (+/-): 0.0072 % / 2.8225 %
||T1||/||T2|| : 5.8599
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 | | 0.782129 |
| 2 1 | 2 2 | 26 | | 0.468806 |
| 2 1 | 4 2 | 28 | | -0.335833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.063709 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.037511 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048404 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047124 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.054381 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036237 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.058334 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1849 %
Double Excitation Contribution (+/-): 0.0070 % / 2.8081 %
||T1||/||T2|| : 5.8756
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 | | -0.299452 |
| 2 1 | 3 2 | 27 | | 0.919389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.072179 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038657 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.052182 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048430 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.054440 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.033983 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.059017 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033556
*******************************************************************************
--------------------------
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 0.1326499231 3.6095880242
2 0.2200830834 5.9887653396
3 0.2722652374 7.4087139820
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.364469459583042
@@ 3 2 -7.277036299362589
@@ 3 3 -7.224854145327861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3647 %
Double Excitation Contribution : 11.6353 %
||T1||/||T2|| : 2.7558
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 | | 0.660943 |
| 3 1 | 2 2 | 26 | | -0.612896 |
| 3 1 | 4 2 | 28 | | 0.223578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.107378 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077730 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076663 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.085211 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082995 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.104213 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.075560 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069901 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.080221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188005
Printed all double excitations greater than 0.068221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1477 %
Double Excitation Contribution : 10.8523 %
||T1||/||T2|| : 2.8661
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 | | 0.660796 |
| 3 1 | 2 2 | 26 | | 0.597778 |
| 3 1 | 4 2 | 28 | | -0.303654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.101653 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.068865 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069501 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081539 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.081851 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.097312 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.090447 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.072264 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.076083 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.188836
Printed all double excitations greater than 0.065886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2568 %
Double Excitation Contribution : 11.7432 %
||T1||/||T2|| : 2.7414
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 | | 0.919495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.138929 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.090994 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.101688 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108678 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.119699 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.089955 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.129563 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.187890
Printed all double excitations greater than 0.068537
*******************************************************************************
--------------------------
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 0.1054462553 2.8693385663
2 0.2127257851 5.7885630702
3 0.2643107859 7.1922623464
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.391673127437543
@@ 3 2 -7.284393597613660
@@ 3 3 -7.232808596814524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4147 %
Double Excitation Contribution (+/-): 0.0109 % / 1.5745 %
||T1||/||T2|| : 7.8789
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 | | -0.580161 |
| 3 1 | 2 2 | 26 | | 0.669856 |
| 3 1 | 3 2 | 27 | | 0.230854 |
| 3 1 | 4 2 | 28 | | -0.346108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036139 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025227 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028660 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.028423 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031605 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036036 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029138 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.027075 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1703 %
Double Excitation Contribution (+/-): 0.0072 % / 2.8225 %
||T1||/||T2|| : 5.8599
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 | | 0.782129 |
| 3 1 | 2 2 | 26 | | 0.468806 |
| 3 1 | 4 2 | 28 | | -0.335833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.063709 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.037511 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048404 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047124 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.054381 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036237 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.058334 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1849 %
Double Excitation Contribution (+/-): 0.0070 % / 2.8081 %
||T1||/||T2|| : 5.8756
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 | | -0.299452 |
| 3 1 | 3 2 | 27 | | 0.919389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.072179 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038657 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.052182 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048430 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.054440 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.033983 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.059017 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033556
*******************************************************************************
--------------------------
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 0.2659380841 7.2365433826
2 0.4136884646 11.2570357531
3 0.5213416336 14.1864274970
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.231181298628386
@@ 4 2 -7.083430918143780
@@ 4 3 -6.975777749114443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9733 %
Double Excitation Contribution : 12.0267 %
||T1||/||T2|| : 2.7046
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 | | 0.924997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.138182 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.084444 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.099040 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.105885 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.111645 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.075633 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.119887 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.187588
Printed all double excitations greater than 0.069359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7622 %
Double Excitation Contribution : 93.2378 %
||T1||/||T2|| : 0.2693
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 | | -0.107228 |
| 4 1 | 2 2 | 13 | | 0.139528 |
| 4 1 | 3 2 | 14 | | 0.177670 |
| 4 1 | 4 2 | 15 | | -0.059066 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.206111 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.297290 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.213254 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.297290 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.403653 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.263613 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.213254 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.263613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8235
Printed all single excitations greater than 0.052009
Printed all double excitations greater than 0.193119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7045 %
Double Excitation Contribution : 26.2955 %
||T1||/||T2|| : 1.6742
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 | | -0.766998 |
| 4 1 | 3 2 | 14 | | -0.352163 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.185711 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.165655 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.112401 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.165652 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.112399 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.127643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.171703
Printed all double excitations greater than 0.102558
*******************************************************************************
--------------------------
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 0.2666096126 7.2548166019
2 0.4067621921 11.0685622917
3 0.5179478754 14.0940786374
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.230509770155837
@@ 4 2 -7.090357190616059
@@ 4 3 -6.979171507363357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1061 %
Double Excitation Contribution (+/-): 0.0067 % / 2.8872 %
||T1||/||T2|| : 5.7927
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 | | 0.972027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.072704 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043953 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.052488 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054607 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.059135 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.039584 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063176 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0210 % / 99.9790 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.214281 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311014 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.224218 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311015 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.427189 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.282678 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.224221 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.282679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8260
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9365 %
Double Excitation Contribution (+/-): 0.0084 % / 3.0551 %
||T1||/||T2|| : 5.6251
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 | | -0.860267 |
| 4 1 | 3 2 | 14 | | -0.446785 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.059720 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.035470 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.042658 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045430 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.047100 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.048532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035006
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 : -7.4971193827309568
Iter. 1: Coupled cluster CC3 energy : -7.4975390917990472
Iter. 2: Coupled cluster CC3 energy : -7.4976369023363221
Iter. 3: Coupled cluster CC3 energy : -7.4976828995350608
Iter. 4: Coupled cluster CC3 energy : -7.4976871532608484
Iter. 5: Coupled cluster CC3 energy : -7.4976826822512050
Iter. 6: Coupled cluster CC3 energy : -7.4976831094938658
Iter. 7: Coupled cluster CC3 energy : -7.4976838641058920
Iter. 8: Coupled cluster CC3 energy : -7.4976839487522753
Iter. 9: Coupled cluster CC3 energy : -7.4976839847392167
Iter. 10: Coupled cluster CC3 energy : -7.4976840085998999
Iter. 11: Coupled cluster CC3 energy : -7.4976840344828144
Iter. 12: Coupled cluster CC3 energy : -7.4976840439518329
CC3 energy converged to within 0.10D-07 is -7.497684043952
Final 2-norm of the CC vector function: 2.18838770D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4971193827
Total CC3 energy: -7.4976840440
+--------------------------------------------+
! 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= 0.206434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0784913436 2.1358581079
2 0.1967865408 5.3548341701
3 0.2052426989 5.5849379371
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.419192700351235
@@ 1 2 -7.300897503114945
@@ 1 3 -7.292441345014296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1615 %
Double Excitation Contribution : 9.8385 %
||T1||/||T2|| : 3.0272
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 | | 0.769181 |
| 1 1 | 3 2 | 47 | | -0.487120 |
| 1 1 | 6 2 | 50 | | -0.239224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065870 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5723 %
Double Excitation Contribution : 11.4277 %
||T1||/||T2|| : 2.7840
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 | | 0.360264 |
| 1 1 | 2 2 | 46 | | 0.648843 |
| 1 1 | 3 2 | 47 | | 0.487302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073043 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094172 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.188226
Printed all double excitations greater than 0.067610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3982 %
Double Excitation Contribution : 10.6018 %
||T1||/||T2|| : 2.9038
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 | | -0.405079 |
| 1 1 | 2 2 | 46 | | 0.625191 |
| 1 1 | 3 2 | 47 | | -0.502253 |
| 1 1 | 6 2 | 50 | | -0.254840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.070507 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.115535 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075873 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.099666 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.068922 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088924 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.078357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189101
Printed all double excitations greater than 0.065121
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= 0.205243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078492 2.135864
2 0.196787 5.354840
3 0.205243 5.584944
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 -7.292441133939660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1615 %
Double Excitation Contribution : 9.8385 %
||T1||/||T2|| : 3.0272
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 | | 0.769181 |
| 1 1 | 3 2 | 47 | | -0.487120 |
| 1 1 | 6 2 | 50 | | -0.239224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065870 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5724 %
Double Excitation Contribution : 11.4276 %
||T1||/||T2|| : 2.7840
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 | | 0.360266 |
| 1 1 | 2 2 | 46 | | 0.648840 |
| 1 1 | 3 2 | 47 | | 0.487304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073042 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094171 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.188226
Printed all double excitations greater than 0.067610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3982 %
Double Excitation Contribution : 10.6018 %
||T1||/||T2|| : 2.9038
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 | | -0.405077 |
| 1 1 | 2 2 | 46 | | 0.625194 |
| 1 1 | 3 2 | 47 | | -0.502250 |
| 1 1 | 6 2 | 50 | | -0.254839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.070507 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.115535 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075873 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.099666 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.068922 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088925 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.078357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189101
Printed all double excitations greater than 0.065121
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= 0.196787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078493 2.135908
2 0.196788 5.354882
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.300895738661471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1615 %
Double Excitation Contribution : 9.8385 %
||T1||/||T2|| : 3.0272
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 | | 0.769180 |
| 1 1 | 3 2 | 47 | | -0.487121 |
| 1 1 | 6 2 | 50 | | -0.239225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065869 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5724 %
Double Excitation Contribution : 11.4276 %
||T1||/||T2|| : 2.7840
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 | | 0.360267 |
| 1 1 | 2 2 | 46 | | 0.648840 |
| 1 1 | 3 2 | 47 | | 0.487303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073042 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094171 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.188226
Printed all double excitations greater than 0.067610
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.078493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078519 2.136614
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.419164924978102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1711 %
Double Excitation Contribution : 9.8289 %
||T1||/||T2|| : 3.0289
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 | | 0.769224 |
| 1 1 | 3 2 | 47 | | -0.487149 |
| 1 1 | 6 2 | 50 | | -0.239223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107090 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065831 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137659 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082447 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108787 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080723 |
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.189917
Printed all double excitations greater than 0.062702
--------------------------
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= 0.200680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0623000990 1.6952719315
2 0.1829043726 4.9770811566
3 0.1996128497 5.4317419476
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.435383944905300
@@ 1 2 -7.314779671349504
@@ 1 3 -7.298071194208002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9534 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
||T1||/||T2|| : 9.7235
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 | | 0.767606 |
| 1 1 | 3 2 | 47 | | -0.509204 |
| 1 1 | 6 2 | 50 | | -0.312489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4470 %
Double Excitation Contribution (+/-): 0.0059 % / 2.5470 %
||T1||/||T2|| : 6.1782
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 | | 0.829241 |
| 1 1 | 4 2 | 48 | | -0.320827 |
| 1 1 | 7 2 | 51 | | 0.331891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9619 %
Double Excitation Contribution (+/-): 0.0087 % / 3.0294 %
||T1||/||T2|| : 5.6493
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 | | 0.596365 |
| 1 1 | 3 2 | 47 | | 0.692652 |
| 1 1 | 6 2 | 50 | | 0.338015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088093 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.064715 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.050499 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.042254 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.039087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034860
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= 0.199613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062300 1.695272
2 0.182904 4.977083
3 0.199613 5.431744
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 -7.298071128263719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9534 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
||T1||/||T2|| : 9.7235
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 | | 0.767606 |
| 1 1 | 3 2 | 47 | | -0.509204 |
| 1 1 | 6 2 | 50 | | -0.312489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4470 %
Double Excitation Contribution (+/-): 0.0059 % / 2.5470 %
||T1||/||T2|| : 6.1782
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 | | 0.829241 |
| 1 1 | 4 2 | 48 | | -0.320827 |
| 1 1 | 7 2 | 51 | | 0.331891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9619 %
Double Excitation Contribution (+/-): 0.0087 % / 3.0294 %
||T1||/||T2|| : 5.6493
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 | | 0.596365 |
| 1 1 | 3 2 | 47 | | 0.692652 |
| 1 1 | 6 2 | 50 | | 0.338015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088093 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.064715 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.050499 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.042254 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.039087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034860
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= 0.182904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062300 1.695267
2 0.182906 4.977113
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.314778484687943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9534 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
||T1||/||T2|| : 9.7235
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 | | 0.767606 |
| 1 1 | 3 2 | 47 | | -0.509204 |
| 1 1 | 6 2 | 50 | | -0.312489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4470 %
Double Excitation Contribution (+/-): 0.0059 % / 2.5470 %
||T1||/||T2|| : 6.1782
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 | | 0.829241 |
| 1 1 | 4 2 | 48 | | -0.320827 |
| 1 1 | 7 2 | 51 | | 0.331891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 |
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031956
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.062300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062299 1.695239
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.435385155930401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9534 %
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
||T1||/||T2|| : 9.7235
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 | | 0.767606 |
| 1 1 | 3 2 | 47 | | -0.509204 |
| 1 1 | 6 2 | 50 | | -0.312489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020461
*******************************************************************************
--------------------------
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= 0.272265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313312496 3.5737050911
2 0.2189164615 5.9570199451
3 0.2710137514 7.3746593147
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.366352794373386
@@ 2 2 -7.278767582403172
@@ 2 3 -7.226670292582694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6313 %
Double Excitation Contribution : 12.3687 %
||T1||/||T2|| : 2.6618
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 | | 0.658055 |
| 2 1 | 2 2 | 26 | | -0.610335 |
| 2 1 | 4 2 | 28 | | 0.222440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187223
Printed all double excitations greater than 0.070338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5083 %
Double Excitation Contribution : 11.4917 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.658802 |
| 2 1 | 2 2 | 26 | | 0.595443 |
| 2 1 | 4 2 | 28 | | -0.302143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6125 %
Double Excitation Contribution : 12.3875 %
||T1||/||T2|| : 2.6594
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 | | 0.915613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.187203
Printed all double excitations greater than 0.070392
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= 0.271014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131332 3.573713
2 0.218917 5.957027
3 0.271014 7.374666
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 -7.226670037220265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6313 %
Double Excitation Contribution : 12.3687 %
||T1||/||T2|| : 2.6618
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 | | 0.658055 |
| 2 1 | 2 2 | 26 | | -0.610335 |
| 2 1 | 4 2 | 28 | | 0.222440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187223
Printed all double excitations greater than 0.070338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5083 %
Double Excitation Contribution : 11.4917 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.658802 |
| 2 1 | 2 2 | 26 | | 0.595443 |
| 2 1 | 4 2 | 28 | | -0.302143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6125 %
Double Excitation Contribution : 12.3875 %
||T1||/||T2|| : 2.6594
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 | | 0.915613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.187203
Printed all double excitations greater than 0.070392
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= 0.218917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131344 3.574042
2 0.218927 5.957311
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.278756902564890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6313 %
Double Excitation Contribution : 12.3687 %
||T1||/||T2|| : 2.6618
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 | | 0.658059 |
| 2 1 | 2 2 | 26 | | -0.610331 |
| 2 1 | 4 2 | 28 | | 0.222438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112183 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077920 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088344 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084591 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109291 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079254 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187223
Printed all double excitations greater than 0.070338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5083 %
Double Excitation Contribution : 11.4917 %
||T1||/||T2|| : 2.7752
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 | | 0.658798 |
| 2 1 | 2 2 | 26 | | 0.595447 |
| 2 1 | 4 2 | 28 | | -0.302144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070332 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072567 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095329 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131364 3.574588
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.366320334399783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6427 %
Double Excitation Contribution : 12.3573 %
||T1||/||T2|| : 2.6632
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 | | 0.658110 |
| 2 1 | 2 2 | 26 | | -0.610370 |
| 2 1 | 4 2 | 28 | | 0.222442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112095 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081274 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077888 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088296 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084573 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109210 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079198 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071255 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187235
Printed all double excitations greater than 0.070306
*******************************************************************************
--------------------------
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= 0.264311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1049254446 2.8551665862
2 0.2116478729 5.7592315878
3 0.2632512975 7.1634321991
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.392758599360528
@@ 2 2 -7.286036171011681
@@ 2 3 -7.234432746485234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581224 |
| 2 1 | 2 2 | 26 | | 0.669044 |
| 2 1 | 3 2 | 27 | | 0.230592 |
| 2 1 | 4 2 | 28 | | -0.344656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
||T1||/||T2|| : 5.6858
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 | | 0.779398 |
| 2 1 | 2 2 | 26 | | 0.471438 |
| 2 1 | 4 2 | 28 | | -0.336107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0003 %
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
||T1||/||T2|| : 5.6866
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 | | -0.297734 |
| 2 1 | 3 2 | 27 | | 0.918961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034639
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= 0.263251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104925 2.855168
2 0.211648 5.759234
3 0.263251 7.163434
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 -7.234432676510928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581224 |
| 2 1 | 2 2 | 26 | | 0.669044 |
| 2 1 | 3 2 | 27 | | 0.230592 |
| 2 1 | 4 2 | 28 | | -0.344656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
||T1||/||T2|| : 5.6858
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 | | 0.779398 |
| 2 1 | 2 2 | 26 | | 0.471438 |
| 2 1 | 4 2 | 28 | | -0.336107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0003 %
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
||T1||/||T2|| : 5.6866
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 | | -0.297734 |
| 2 1 | 3 2 | 27 | | 0.918961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034639
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= 0.211648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104928 2.855231
2 0.211652 5.759332
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.286032495282359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581221 |
| 2 1 | 2 2 | 26 | | 0.669046 |
| 2 1 | 3 2 | 27 | | 0.230592 |
| 2 1 | 4 2 | 28 | | -0.344657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
||T1||/||T2|| : 5.6858
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 | | 0.779402 |
| 2 1 | 2 2 | 26 | | 0.471433 |
| 2 1 | 4 2 | 28 | | -0.336105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066591 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050695 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104932 2.855358
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.392751549906832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581221 |
| 2 1 | 2 2 | 26 | | 0.669046 |
| 2 1 | 3 2 | 27 | | 0.230592 |
| 2 1 | 4 2 | 28 | | -0.344657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
*******************************************************************************
--------------------------
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= 0.272265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313312496 3.5737050911
2 0.2189164615 5.9570199451
3 0.2710137514 7.3746593147
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.366352794373388
@@ 3 2 -7.278767582403164
@@ 3 3 -7.226670292582674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6313 %
Double Excitation Contribution : 12.3687 %
||T1||/||T2|| : 2.6618
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 | | 0.658055 |
| 3 1 | 2 2 | 26 | | -0.610335 |
| 3 1 | 4 2 | 28 | | 0.222440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187223
Printed all double excitations greater than 0.070338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5083 %
Double Excitation Contribution : 11.4917 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.658802 |
| 3 1 | 2 2 | 26 | | 0.595443 |
| 3 1 | 4 2 | 28 | | -0.302143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6125 %
Double Excitation Contribution : 12.3875 %
||T1||/||T2|| : 2.6594
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 | | 0.915613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.187203
Printed all double excitations greater than 0.070392
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= 0.271014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131332 3.573713
2 0.218917 5.957027
3 0.271014 7.374666
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 -7.226670037220237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6313 %
Double Excitation Contribution : 12.3687 %
||T1||/||T2|| : 2.6618
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 | | 0.658055 |
| 3 1 | 2 2 | 26 | | -0.610335 |
| 3 1 | 4 2 | 28 | | 0.222440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187223
Printed all double excitations greater than 0.070338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5083 %
Double Excitation Contribution : 11.4917 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.658802 |
| 3 1 | 2 2 | 26 | | 0.595443 |
| 3 1 | 4 2 | 28 | | -0.302143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6125 %
Double Excitation Contribution : 12.3875 %
||T1||/||T2|| : 2.6594
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 | | 0.915613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.187203
Printed all double excitations greater than 0.070392
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= 0.218917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131344 3.574042
2 0.218927 5.957311
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.278756902564880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6313 %
Double Excitation Contribution : 12.3687 %
||T1||/||T2|| : 2.6618
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 | | 0.658059 |
| 3 1 | 2 2 | 26 | | -0.610331 |
| 3 1 | 4 2 | 28 | | 0.222438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112183 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077920 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088344 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084591 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109291 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079254 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187223
Printed all double excitations greater than 0.070338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5083 %
Double Excitation Contribution : 11.4917 %
||T1||/||T2|| : 2.7752
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 | | 0.658798 |
| 3 1 | 2 2 | 26 | | 0.595447 |
| 3 1 | 4 2 | 28 | | -0.302144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070332 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072567 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095329 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131364 3.574588
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.366320334399783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6427 %
Double Excitation Contribution : 12.3573 %
||T1||/||T2|| : 2.6632
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 | | 0.658110 |
| 3 1 | 2 2 | 26 | | -0.610370 |
| 3 1 | 4 2 | 28 | | 0.222442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112095 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081274 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077888 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088296 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084573 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109210 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079198 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071255 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187235
Printed all double excitations greater than 0.070306
*******************************************************************************
--------------------------
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= 0.264311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1049254446 2.8551665862
2 0.2116478729 5.7592315878
3 0.2632512975 7.1634321991
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.392758599360528
@@ 3 2 -7.286036171011674
@@ 3 3 -7.234432746485224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581224 |
| 3 1 | 2 2 | 26 | | 0.669044 |
| 3 1 | 3 2 | 27 | | 0.230592 |
| 3 1 | 4 2 | 28 | | -0.344656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
||T1||/||T2|| : 5.6858
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 | | 0.779398 |
| 3 1 | 2 2 | 26 | | 0.471438 |
| 3 1 | 4 2 | 28 | | -0.336107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0003 %
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
||T1||/||T2|| : 5.6866
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 | | -0.297734 |
| 3 1 | 3 2 | 27 | | 0.918961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034639
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= 0.263251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104925 2.855168
2 0.211648 5.759234
3 0.263251 7.163434
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 -7.234432676510914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581224 |
| 3 1 | 2 2 | 26 | | 0.669044 |
| 3 1 | 3 2 | 27 | | 0.230592 |
| 3 1 | 4 2 | 28 | | -0.344656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
||T1||/||T2|| : 5.6858
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 | | 0.779398 |
| 3 1 | 2 2 | 26 | | 0.471438 |
| 3 1 | 4 2 | 28 | | -0.336107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0003 %
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
||T1||/||T2|| : 5.6866
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 | | -0.297734 |
| 3 1 | 3 2 | 27 | | 0.918961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034639
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= 0.211648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104928 2.855231
2 0.211652 5.759332
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.286032495282353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581221 |
| 3 1 | 2 2 | 26 | | 0.669046 |
| 3 1 | 3 2 | 27 | | 0.230592 |
| 3 1 | 4 2 | 28 | | -0.344657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
||T1||/||T2|| : 5.6858
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 | | 0.779402 |
| 3 1 | 2 2 | 26 | | 0.471433 |
| 3 1 | 4 2 | 28 | | -0.336105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066591 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050695 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104932 2.855358
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.392751549906832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2948 %
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
||T1||/||T2|| : 7.5923
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 | | -0.581221 |
| 3 1 | 2 2 | 26 | | 0.669046 |
| 3 1 | 3 2 | 27 | | 0.230592 |
| 3 1 | 4 2 | 28 | | -0.344657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
*******************************************************************************
--------------------------
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= 0.521342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646365802 7.2011276610
2 0.4007655944 10.9053865682
3 0.5176554037 14.0861200781
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.233047463708313
@@ 4 2 -7.096918449522436
@@ 4 3 -6.980028640263646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2616 %
Double Excitation Contribution : 12.7384 %
||T1||/||T2|| : 2.6173
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 | | 0.921097 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143688 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086408 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103172 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107337 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115292 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077087 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121945 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.186828
Printed all double excitations greater than 0.071382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6039 %
Double Excitation Contribution : 94.3961 %
||T1||/||T2|| : 0.2437
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 | | -0.106925 |
| 4 1 | 2 2 | 13 | | 0.122861 |
| 4 1 | 3 2 | 14 | | 0.157955 |
| 4 1 | 4 2 | 15 | | -0.055728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208185 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300287 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215958 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300287 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407250 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266267 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215958 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8241
Printed all single excitations greater than 0.047345
Printed all double excitations greater than 0.194315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8011 %
Double Excitation Contribution : 34.1989 %
||T1||/||T2|| : 1.3871
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 | | -0.699030 |
| 4 1 | 3 2 | 14 | | -0.378904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.229756 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.190608 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.137033 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.190606 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.137032 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9000
Printed all single excitations greater than 0.162236
Printed all double excitations greater than 0.116960
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= 0.517655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264637 7.201151
2 0.400775 10.905640
3 0.517658 14.086204
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.980025559085677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2617 %
Double Excitation Contribution : 12.7383 %
||T1||/||T2|| : 2.6173
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 | | 0.921098 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143688 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086408 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103172 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107338 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115292 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077087 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121946 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.186828
Printed all double excitations greater than 0.071381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6044 %
Double Excitation Contribution : 94.3956 %
||T1||/||T2|| : 0.2437
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 | | -0.106924 |
| 4 1 | 2 2 | 13 | | 0.122874 |
| 4 1 | 3 2 | 14 | | 0.157962 |
| 4 1 | 4 2 | 15 | | -0.055730 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208181 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300284 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215956 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300284 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407250 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266268 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215956 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8241
Printed all single excitations greater than 0.047347
Printed all double excitations greater than 0.194315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8005 %
Double Excitation Contribution : 34.1995 %
||T1||/||T2|| : 1.3871
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 | | -0.699028 |
| 4 1 | 3 2 | 14 | | -0.378901 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.229759 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.190613 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.137037 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.190611 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.137035 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9000
Printed all single excitations greater than 0.162235
Printed all double excitations greater than 0.116961
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= 0.400775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264664 7.201870
2 0.401062 10.913456
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= 0.401062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264664 7.201868
2 0.401061 10.913438
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.096622582719391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2724 %
Double Excitation Contribution : 12.7276 %
||T1||/||T2|| : 2.6186
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 | | 0.921159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143616 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086375 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103131 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107306 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115265 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077070 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121929 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.186839
Printed all double excitations greater than 0.071352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6239 %
Double Excitation Contribution : 94.3761 %
||T1||/||T2|| : 0.2441
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 | | -0.106888 |
| 4 1 | 2 2 | 13 | | 0.123172 |
| 4 1 | 3 2 | 14 | | 0.158336 |
| 4 1 | 4 2 | 15 | | -0.055798 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208108 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300199 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215904 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300199 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407169 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266227 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215904 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8241
Printed all single excitations greater than 0.047429
Printed all double excitations greater than 0.194295
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264693 7.202674
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.232990650488268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2862 %
Double Excitation Contribution : 12.7138 %
||T1||/||T2|| : 2.6202
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 | | 0.921232 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143494 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086331 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103037 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107272 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115182 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077043 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121892 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.186854
Printed all double excitations greater than 0.071313
*******************************************************************************
--------------------------
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= 0.517948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654896640 7.2243412504
2 0.3928201862 10.6891810108
3 0.5166675998 14.0592405680
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.232194379971096
@@ 4 2 -7.104863857800943
@@ 4 3 -6.981016444115201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9218 %
Double Excitation Contribution (+/-): 0.0070 % / 3.0712 %
||T1||/||T2|| : 5.6113
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 | | 0.971158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0199 % / 99.9801 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213754 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311069 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225292 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311069 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428490 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285040 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225292 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8288
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7972 %
Double Excitation Contribution (+/-): 0.0089 % / 4.1939 %
||T1||/||T2|| : 4.7743
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 | | -0.860788 |
| 4 1 | 3 2 | 14 | | -0.433743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.048510 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.046255 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.048510 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.046254 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.061656 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.044800 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045494 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.048877 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041002
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= 0.516668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265490 7.224344
2 0.392824 10.689275
3 0.516668 14.059244
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 -6.981016323859735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9218 %
Double Excitation Contribution (+/-): 0.0070 % / 3.0712 %
||T1||/||T2|| : 5.6113
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 | | 0.971158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0199 % / 99.9801 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213754 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311069 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225292 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311069 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428490 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285040 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225292 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8288
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7972 %
Double Excitation Contribution (+/-): 0.0089 % / 4.1939 %
||T1||/||T2|| : 4.7743
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 | | -0.860788 |
| 4 1 | 3 2 | 14 | | -0.433743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.048510 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.046255 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.048510 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.046254 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.061656 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.044800 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045494 |
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.048877 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041002
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= 0.392824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265498 7.224576
2 0.393149 10.698124
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= 0.393149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265498 7.224575
2 0.393148 10.698101
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.104536058746532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9218 %
Double Excitation Contribution (+/-): 0.0070 % / 3.0712 %
||T1||/||T2|| : 5.6113
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 | | 0.971158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0200 % / 99.9800 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213707 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311023 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225250 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311023 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428480 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285029 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225250 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8287
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265530 7.225438
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.232154091125052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9265 %
Double Excitation Contribution (+/-): 0.0070 % / 3.0665 %
||T1||/||T2|| : 5.6157
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 | | 0.971182 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076154 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045209 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055093 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055716 |
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061493 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040461 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064585 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035063
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.4137477465
Total MP2 energy: -7.4827733733
Total CC2 energy: -7.4829936468
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0855228 | 2.32719 | 18770.091 | 97.02 |
| ^1A1 | 2 | 0.2037599 | 5.54459 | 44720.127 | 95.15 |
| ^1A1 | 3 | 0.2122523 | 5.77568 | 46583.991 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0612834 | 1.66761 | 13450.144 | 99.59 |
| ^3A1 | 2 | 0.1880496 | 5.11709 | 41272.122 | 99.17 |
| ^3A1 | 3 | 0.2054794 | 5.59138 | 45097.523 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1408763 | 3.83344 | 30918.780 | 95.56 |
| ^1B1 | 2 | 0.2251943 | 6.12785 | 49424.440 | 95.05 |
| ^1B1 | 3 | 0.2809747 | 7.64571 | 61666.822 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1067569 | 2.90500 | 23430.423 | 99.57 |
| ^3B1 | 2 | 0.2175111 | 5.91878 | 47738.169 | 98.76 |
| ^3B1 | 3 | 0.2716212 | 7.39119 | 59613.966 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1408763 | 3.83344 | 30918.780 | 95.56 |
| ^1B2 | 2 | 0.2251943 | 6.12785 | 49424.440 | 95.05 |
| ^1B2 | 3 | 0.2809747 | 7.64571 | 61666.822 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1067569 | 2.90500 | 23430.423 | 99.57 |
| ^3B2 | 2 | 0.2175111 | 5.91878 | 47738.169 | 98.76 |
| ^3B2 | 3 | 0.2716212 | 7.39119 | 59613.966 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2737559 | 7.44928 | 60082.475 | 94.90 |
| ^1A2 | 2 | 0.5250909 | 14.28845 | 115244.121 | 94.21 |
| ^1A2 | 3 | 0.5536435 | 15.06541 | 121510.707 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2748317 | 7.47855 | 60318.595 | 99.04 |
| ^3A2 | 2 | 0.5256791 | 14.30446 | 115373.224 | 99.11 |
| ^3A2 | 3 | 0.5526823 | 15.03925 | 121299.737 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3974708207
2 ^1A1 -7.2792337536
3 ^1A1 -7.2707413650
1 ^3A1 -7.4217102827
2 ^3A1 -7.2949440197
3 ^3A1 -7.2775142111
1 ^1B1 -7.3421173167
2 ^1B1 -7.2577993269
3 ^1B1 -7.2020189291
1 ^3B1 -7.3762367831
2 ^3B1 -7.2654825435
3 ^3B1 -7.2113724309
1 ^1B2 -7.3421173167
2 ^1B2 -7.2577993269
3 ^1B2 -7.2020189291
1 ^3B2 -7.3762367831
2 ^3B2 -7.2654825435
3 ^3B2 -7.2113724309
1 ^1A2 -7.2092377456
2 ^1A2 -6.9579027889
3 ^1A2 -6.9293501226
1 ^3A2 -7.2081619016
2 ^3A2 -6.9573145533
3 ^3A2 -6.9303113750
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4829936468
Total CCSD energy: -7.4971193827
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0796305 | 2.16686 | 17476.868 | 90.84 |
| ^1A1 | 2 | 0.1980159 | 5.38829 | 43459.467 | 89.18 |
| ^1A1 | 3 | 0.2064344 | 5.61737 | 45307.115 | 89.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0623876 | 1.69765 | 13692.491 | 99.00 |
| ^3A1 | 2 | 0.1838165 | 5.00190 | 40343.065 | 97.61 |
| ^3A1 | 3 | 0.2006799 | 5.46078 | 44044.142 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1326499 | 3.60959 | 29113.293 | 88.36 |
| ^1B1 | 2 | 0.2200831 | 5.98877 | 48302.653 | 89.15 |
| ^1B1 | 3 | 0.2722652 | 7.40871 | 59755.312 | 88.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1054463 | 2.86934 | 23142.778 | 98.41 |
| ^3B1 | 2 | 0.2127258 | 5.78856 | 46687.913 | 97.17 |
| ^3B1 | 3 | 0.2643108 | 7.19226 | 58009.512 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1326499 | 3.60959 | 29113.293 | 88.36 |
| ^1B2 | 2 | 0.2200831 | 5.98877 | 48302.653 | 89.15 |
| ^1B2 | 3 | 0.2722652 | 7.40871 | 59755.312 | 88.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1054463 | 2.86934 | 23142.778 | 98.41 |
| ^3B2 | 2 | 0.2127258 | 5.78856 | 46687.913 | 97.17 |
| ^3B2 | 3 | 0.2643108 | 7.19226 | 58009.512 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2659381 | 7.23654 | 58366.662 | 87.97 |
| ^1A2 | 2 | 0.4136885 | 11.25704 | 90794.122 | 6.76 |
| ^1A2 | 3 | 0.5213416 | 14.18643 | 114421.262 | 73.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2666096 | 7.25482 | 58514.046 | 97.11 |
| ^3A2 | 2 | 0.4067622 | 11.06856 | 89273.981 | 0.00 |
| ^3A2 | 3 | 0.5179479 | 14.09408 | 113676.418 | 96.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4174889110
2 ^1A1 -7.2991034805
3 ^1A1 -7.2906849737
1 ^3A1 -7.4347318050
2 ^3A1 -7.3133028517
3 ^3A1 -7.2964395034
1 ^1B1 -7.3644694596
2 ^1B1 -7.2770362994
3 ^1B1 -7.2248541453
1 ^3B1 -7.3916731274
2 ^3B1 -7.2843935976
3 ^3B1 -7.2328085968
1 ^1B2 -7.3644694596
2 ^1B2 -7.2770362994
3 ^1B2 -7.2248541453
1 ^3B2 -7.3916731274
2 ^3B2 -7.2843935976
3 ^3B2 -7.2328085968
1 ^1A2 -7.2311812986
2 ^1A2 -7.0834309181
3 ^1A2 -6.9757777491
1 ^3A2 -7.2305097702
2 ^3A2 -7.0903571906
3 ^3A2 -6.9791715074
Total SCF energy: -7.4137477465
Total RSTAR energy: -7.4971193827
Total CC3 energy: -7.4976840440
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0785191 | 2.13661 | 17232.955 | 90.17 |
| ^1A1 | 2 | 0.1967883 | 5.35488 | 43190.040 | 88.57 |
| ^1A1 | 3 | 0.2052429 | 5.58494 | 45045.612 | 89.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0622989 | 1.69524 | 13673.025 | 98.95 |
| ^3A1 | 2 | 0.1829056 | 4.97711 | 40143.130 | 97.45 |
| ^3A1 | 3 | 0.1996129 | 5.43174 | 43809.971 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1313637 | 3.57459 | 28831.001 | 87.64 |
| ^1B1 | 2 | 0.2189271 | 5.95731 | 48048.953 | 88.51 |
| ^1B1 | 3 | 0.2710140 | 7.37467 | 59480.699 | 87.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1049325 | 2.85536 | 23030.020 | 98.29 |
| ^3B1 | 2 | 0.2116515 | 5.75933 | 46452.145 | 97.00 |
| ^3B1 | 3 | 0.2632514 | 7.16343 | 57776.996 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1313637 | 3.57459 | 28831.001 | 87.64 |
| ^1B2 | 2 | 0.2189271 | 5.95731 | 48048.953 | 88.51 |
| ^1B2 | 3 | 0.2710140 | 7.37467 | 59480.699 | 87.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1049325 | 2.85536 | 23030.020 | 98.29 |
| ^3B2 | 2 | 0.2116515 | 5.75933 | 46452.145 | 97.00 |
| ^3B2 | 3 | 0.2632514 | 7.16343 | 57776.996 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2646934 | 7.20267 | 58093.484 | 87.29 |
| ^1A2 | 2 | 0.4010615 | 10.91344 | 88022.816 | 5.62 |
| ^1A2 | 3 | 0.5176585 | 14.08620 | 113612.904 | 65.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2655300 | 7.22544 | 58277.088 | 96.93 |
| ^3A2 | 2 | 0.3931480 | 10.69810 | 86286.008 | 0.00 |
| ^3A2 | 3 | 0.5166677 | 14.05924 | 113395.456 | 95.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4191649250
2 ^1A1 -7.3008957387
3 ^1A1 -7.2924411339
1 ^3A1 -7.4353851559
2 ^3A1 -7.3147784847
3 ^3A1 -7.2980711283
1 ^1B1 -7.3663203344
2 ^1B1 -7.2787569026
3 ^1B1 -7.2266700372
1 ^3B1 -7.3927515499
2 ^3B1 -7.2860324953
3 ^3B1 -7.2344326765
1 ^1B2 -7.3663203344
2 ^1B2 -7.2787569026
3 ^1B2 -7.2266700372
1 ^3B2 -7.3927515499
2 ^3B2 -7.2860324953
3 ^3B2 -7.2344326765
1 ^1A2 -7.2329906505
2 ^1A2 -7.0966225827
3 ^1A2 -6.9800255591
1 ^3A2 -7.2321540911
2 ^3A2 -7.1045360587
3 ^3A2 -6.9810163239
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3935.389 1000.988
Date and time (Linux) : Sat Jan 18 07:37:59 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 5 minutes 39 seconds
Total wall time used in DALTON: 16 minutes 42 seconds
Date and time (Linux) : Sat Jan 18 07:37:59 2020
Host name : nazare095.cluster
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