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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-10.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 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.12560398 Isotope 1
1 : 0.00000000 0.00000000 0.87439602 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 -0.1256039821
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.246772 0.000000 1.000000 0.000000
IC 0.246772 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 2047960.77 MHz ( 68.312618 cm-1)
@ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344
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 1.94 seconds
Total CPU time used in HERMIT: 2.18 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
-2.635787 -0.448543 -0.147613 -0.072057
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 -7.14061079767 2.32D+00 -7.14D+00 2 0 0 0
Virial theorem: -V/T = 1.757706
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.27021038516 3.54D-01 -1.30D-01 2 0 0 0
Virial theorem: -V/T = 1.828149
@ MULPOP Li -0.51; H 0.51;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.28068753381 7.85D-02 -1.05D-02 2 0 0 0
Virial theorem: -V/T = 1.835101
@ MULPOP Li -0.62; H 0.62;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.28290103338 3.87D-02 -2.21D-03 2 0 0 0
Virial theorem: -V/T = 1.836192
@ MULPOP Li -0.52; H 0.52;
-----------------------------------------------------------------------------
@ 5 -7.28408763069 1.29D-02 -1.19D-03 2 0 0 0
Virial theorem: -V/T = 1.836091
@ MULPOP Li -0.41; H 0.41;
-----------------------------------------------------------------------------
@ 6 -7.28427616522 2.97D-03 -1.89D-04 2 0 0 0
Virial theorem: -V/T = 1.835969
@ MULPOP Li -0.38; H 0.38;
-----------------------------------------------------------------------------
@ 7 -7.28428753589 4.30D-04 -1.14D-05 2 0 0 0
Virial theorem: -V/T = 1.835927
@ MULPOP Li -0.38; H 0.38;
-----------------------------------------------------------------------------
@ 8 -7.28428768591 1.05D-04 -1.50D-07 2 0 0 0
Virial theorem: -V/T = 1.835929
@ MULPOP Li -0.39; H 0.39;
-----------------------------------------------------------------------------
@ 9 -7.28428768969 1.54D-05 -3.79D-09 2 0 0 0
Virial theorem: -V/T = 1.835927
@ MULPOP Li -0.39; H 0.39;
-----------------------------------------------------------------------------
@ 10 -7.28428768977 2.00D-06 -8.08D-11 2 0 0 0
Virial theorem: -V/T = 1.835927
@ MULPOP Li -0.39; H 0.39;
-----------------------------------------------------------------------------
@ 11 -7.28428768977 4.96D-07 -1.80D-12 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.284287689774 4.96D-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 -2.78247654 -0.27300308 -0.00586017 0.04813832 0.04948041
0.14788398 0.16603145 0.17048251 0.18092835 0.34989137
0.39346578 0.44471406 0.45440344 0.46582093 0.50506070
0.67813958 0.78504401 0.93166594 0.98414607 1.05805353
1.19573365 1.23979445
2 B1 0.02885125 0.09228095 0.17495320 0.24664876 0.44744883
0.49341310 0.50136477 0.55219520 0.96484519 1.07202428
1.23719536 1.24457085 1.27615386 1.34107721 1.81485133
1.95254445 2.98017906 3.46328106 5.06505162 6.05018232
3 B2 0.02885125 0.09228095 0.17495320 0.24664876 0.44744883
0.49341310 0.50136477 0.55219520 0.96484519 1.07202428
1.23719536 1.24457085 1.27615386 1.34107721 1.81485133
1.95254445 2.98017906 3.46328106 5.06505162 6.05018232
4 A2 0.17048251 0.45440344 0.50506070 0.98414607 1.23979445
1.24613439 1.30823074 1.92789509 3.21465432 6.17567492
8.78085054
E(LUMO) : -0.00586017 au (symmetry 1)
- E(HOMO) : -0.27300308 au (symmetry 1)
------------------------------------------
gap : 0.26714291 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.542 0.439
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.284287689774
@ Nuclear repulsion: 3.000000000000
@ Electronic energy: -10.284287689774
@ Final gradient norm: 0.000000495586
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 1.0242 0.0775 -0.0296 0.0086 -0.0706 -0.1062 0.0046
2 Li :s 0.0585 0.5775 -0.0233 -0.0622 -0.0675 -0.0387 -0.0706
3 Li :s 0.4610 0.1401 13.5560 50.8473 3.1190 66.2615 -85.2574
4 Li :s 0.3738 0.4686 -18.7294 -72.3230 24.7623-106.3307 88.8135
5 Li :s -0.0121 0.0294 2.2906 6.4478 -3.1218 6.3061 -4.9669
6 Li :pz 0.0689 0.2095 -0.0976 0.0630 0.0864 -0.0284 0.1326
7 Li :pz 0.0350 0.0042 -0.3603 -0.4319 2.3464 -5.4461 -2.4690
8 Li :pz 0.0037 0.0685 0.2005 1.8995 2.1254 -0.0141 -4.5638
9 Li :pz -0.0006 0.0026 -0.5067 -0.9103 -1.5762 0.3672 1.1943
10 Li :dxx -0.0295 -0.0091 0.0103 0.0300 -0.1204 0.1791 -0.0305
11 Li :dyy -0.0295 -0.0091 0.0103 0.0300 -0.1204 0.1791 -0.0305
12 Li :dzz -0.0241 -0.0159 -0.1064 -0.4259 -0.4531 -0.3260 1.1230
13 Li :dxx -0.1024 0.0085 0.4812 1.4344 -0.3150 3.9636 -1.1758
14 Li :dyy -0.1024 0.0085 0.4812 1.4344 -0.3150 3.9636 -1.1758
15 Li :dzz -0.0986 0.0242 0.6800 2.5371 0.4335 3.8253 -4.8461
16 Li :dxx -0.0579 -0.0280 2.1708 8.3900 -2.6691 12.7787 -11.1237
17 Li :dyy -0.0579 -0.0280 2.1708 8.3900 -2.6691 12.7787 -11.1237
18 Li :dzz -0.0563 -0.0276 2.3948 8.8061 -2.1608 14.3919 -11.6842
19 Li :fxxz -0.0014 0.0138 0.0621 0.1948 0.0246 0.5142 -0.2346
20 Li :fyyz -0.0014 0.0138 0.0621 0.1948 0.0246 0.5142 -0.2346
21 Li :fzzz -0.0024 0.0116 0.0392 0.1274 -0.0793 0.4087 -0.0739
22 Li :fxxz -0.0007 0.0180 0.1542 0.4823 0.1440 1.2594 -0.7178
23 Li :fyyz -0.0007 0.0180 0.1542 0.4823 0.1440 1.2594 -0.7178
24 Li :fzzz -0.0005 0.0170 0.1807 0.5693 0.2208 1.3304 -0.9331
25 Li :g500 0.0012 -0.0006 -0.0091 -0.0201 -0.0116 -0.0635 -0.0009
26 Li :g500 0.0025 -0.0011 -0.0182 -0.0402 -0.0233 -0.1269 -0.0019
27 Li :g500 0.0020 -0.0038 -0.0325 -0.1254 -0.0755 -0.1356 0.2664
28 Li :g500 0.0012 -0.0006 -0.0091 -0.0201 -0.0116 -0.0635 -0.0009
29 Li :g500 0.0020 -0.0038 -0.0325 -0.1254 -0.0755 -0.1356 0.2664
30 Li :g500 0.0008 -0.0033 -0.0245 -0.1072 -0.0763 -0.0739 0.2774
31 H :s 0.5496 0.7578 -0.2312 0.1857 0.1487 0.1291 0.2717
32 H :s -0.1803 0.0031 0.1050 0.2342 -0.0437 0.6849 -0.2489
33 H :s -0.3917 -0.0078 0.9843 2.8948 -0.7131 8.9044 -3.2261
34 H :s -0.2246 -0.1825 -5.4993 -18.4242 -15.7743 -26.7924 43.9453
35 H :pz -0.0415 0.0105 0.0026 0.0004 -0.0478 0.0713 0.0350
36 H :pz 0.0991 -0.0266 -0.0063 -0.0217 0.2232 -0.3097 -0.1570
37 H :pz 0.0497 0.0285 -0.0657 -0.2143 0.8285 -0.8620 -0.2264
41 H :dxx -0.0098 -0.0016 0.0157 0.0338 0.0026 0.0850 -0.0441
42 H :dyy -0.0098 -0.0016 0.0157 0.0338 0.0026 0.0850 -0.0441
43 H :dzz -0.0224 -0.0075 0.0137 0.0261 -0.0424 0.0751 -0.0142
44 H :fxxz -0.0072 0.0031 -0.0000 0.0011 -0.0184 0.0249 0.0147
45 H :fyyz -0.0072 0.0031 -0.0000 0.0011 -0.0184 0.0249 0.0147
46 H :fzzz -0.0079 0.0034 0.0004 0.0010 -0.0156 0.0263 0.0130
Orbital 8 9 10 11 12
1 Li :s 0.0000 0.3585 -0.2767 -0.2100 -0.4680
2 Li :s 0.0000 0.7044 -0.6789 -0.2311 -0.6816
3 Li :s 0.0000 -29.9770 136.1356 84.0126 39.7154
4 Li :s -0.0000 -30.8051-173.2014 10.7167 17.4832
5 Li :s 0.0000 2.8871 7.1300 -1.2554 -1.3285
6 Li :pz -0.0000 -0.0208 -0.0763 0.2989 0.0996
7 Li :pz -0.0000 -3.6045 -8.0940 9.9137 0.3121
8 Li :pz 0.0000 -4.6696 3.1997 6.3004 2.7628
9 Li :pz -0.0000 1.0407 -0.3286 -1.0022 -0.3353
10 Li :dxx -0.4059 0.3063 0.8017 -0.4366 -0.4655
11 Li :dyy 0.4059 0.3063 0.8017 -0.4366 -0.4655
12 Li :dzz -0.0000 1.3941 -1.6926 -3.6481 -1.3386
13 Li :dxx 1.8170 -1.0996 6.5547 0.0851 3.4016
14 Li :dyy -1.8170 -1.0996 6.5547 0.0851 3.4016
15 Li :dzz 0.0000 -2.7981 11.6115 9.8712 1.4030
16 Li :dxx -0.9041 3.2569 23.2208 -0.3305 -2.0605
17 Li :dyy 0.9041 3.2569 23.2208 -0.3305 -2.0605
18 Li :dzz 0.0000 1.0156 25.3382 1.1756 0.5626
19 Li :fxxz -0.0131 -0.2717 1.1405 0.2066 0.7005
20 Li :fyyz 0.0131 -0.2717 1.1405 0.2066 0.7005
21 Li :fzzz 0.0000 0.0498 0.8032 -0.2676 0.1303
22 Li :fxxz 0.0429 -1.0057 3.1551 1.7422 1.3946
23 Li :fyyz -0.0429 -1.0057 3.1551 1.7422 1.3946
24 Li :fzzz 0.0000 -1.1987 3.4519 1.9336 1.9419
25 Li :g500 -0.1386 0.0761 0.0165 -0.0093 -0.2050
26 Li :g500 0.0000 0.1523 0.0331 -0.0187 -0.4099
27 Li :g500 -0.1386 0.2831 -0.4009 -0.7909 -0.2450
28 Li :g500 0.1386 0.0761 0.0165 -0.0093 -0.2050
29 Li :g500 0.1386 0.2831 -0.4009 -0.7909 -0.2450
30 Li :g500 -0.0000 0.2434 -0.4318 -0.8398 -0.1060
31 H :s -0.0000 0.2369 -0.0618 0.3783 -0.0869
32 H :s 0.0000 -0.1002 1.2254 -0.6115 1.0527
33 H :s 0.0000 -2.4490 21.1627 4.7136 3.2572
34 H :s -0.0000 54.3264 -88.5539 -99.8540 -60.2823
35 H :pz 0.0000 0.0833 0.1135 -0.0798 -0.1330
36 H :pz -0.0000 -0.4225 -0.5405 0.4744 0.6156
37 H :pz -0.0000 -2.0044 -1.3487 3.7525 2.5963
41 H :dxx -0.0009 -0.0309 0.1444 -0.0863 0.1957
42 H :dyy 0.0009 -0.0309 0.1444 -0.0863 0.1957
43 H :dzz 0.0000 0.0994 0.1131 -0.3034 0.0259
44 H :fxxz 0.0003 0.0338 0.0421 -0.0323 -0.0545
45 H :fyyz -0.0003 0.0338 0.0421 -0.0323 -0.0545
46 H :fzzz 0.0000 0.0248 0.0441 -0.0183 -0.0434
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0177 -0.1180 -0.0401 0.0542 0.0073 0.0000 -0.0642
2 Li :px -1.5102 -3.5820 -2.4001 -8.7381 0.2025 -0.0000 -9.3031
3 Li :px -0.6578 -2.4629 -0.4442 -3.6960 -0.0610 -0.0000 -0.7888
4 Li :px 1.2609 1.4256 0.1104 1.1461 0.0074 0.0000 0.1472
5 Li :dxz -0.3797 -0.5906 -1.2217 -1.7406 -1.5904 -0.0000 -2.4861
6 Li :dxz 0.6099 0.2313 3.9830 1.1533 7.7968 0.0000 5.0554
7 Li :dxz -0.2119 0.1890 -1.8119 -0.0932 -1.6173 -0.0000 -0.9085
8 Li :fxxx 0.0966 0.2090 0.1439 0.5653 -0.0952 0.0822 0.6680
9 Li :fxyy 0.0966 0.2090 0.1439 0.5653 -0.0952 -0.2466 0.6680
10 Li :fxzz 0.0044 0.0075 -0.0124 0.0015 0.1183 0.0000 -0.1845
11 Li :fxxx 0.1804 0.4149 0.2065 1.1171 0.1226 -0.2631 0.6692
12 Li :fxyy 0.1804 0.4149 0.2065 1.1171 0.1226 0.7894 0.6692
13 Li :fxzz 0.1957 0.4363 0.3116 1.2228 -0.4990 0.0000 1.6136
14 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 0.0079 -0.3919
15 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 -0.0236 -0.3919
16 Li :g500 -0.0726 -0.0720 -0.3405 -0.2433 -0.6052 -0.0000 -0.5076
17 H :px 0.0040 -0.0114 0.0137 -0.0191 0.3299 -0.0000 -0.3203
18 H :px 0.0033 0.0480 -0.0485 0.1661 -1.2231 0.0000 1.3028
19 H :px 0.7101 1.5351 0.9700 4.1894 0.4752 0.0000 3.3272
21 H :dxz -0.0271 -0.0595 -0.0262 -0.1591 -0.0290 -0.0000 -0.0820
22 H :fxxx 0.0015 -0.0021 0.0059 -0.0060 0.1185 -0.0022 -0.1158
23 H :fxyy 0.0015 -0.0021 0.0059 -0.0060 0.1185 0.0065 -0.1158
24 H :fxzz 0.0023 -0.0006 0.0068 -0.0017 0.1224 -0.0000 -0.1142
Orbital 8 9 10
1 Li :px 0.4433 -0.0418 0.0881
2 Li :px 20.1037 9.9704 -39.3647
3 Li :px 3.4745 0.5881 -2.9196
4 Li :px -0.8108 -0.1016 0.5916
5 Li :dxz 3.3233 4.7040 -6.2678
6 Li :dxz -2.1991 -12.7356 2.0760
7 Li :dxz 0.0803 1.5065 0.0418
8 Li :fxxx -1.0828 -0.5421 2.3399
9 Li :fxyy -1.0828 -0.5421 2.3399
10 Li :fxzz -0.0502 -0.1558 -0.0730
11 Li :fxxx -2.2347 -0.8807 3.4880
12 Li :fxyy -2.2347 -0.8807 3.4880
13 Li :fxzz -2.2087 -0.8465 3.8426
14 Li :g500 0.3109 1.2488 -0.3559
15 Li :g500 0.3109 1.2488 -0.3559
16 Li :g500 0.4692 1.3353 -0.7363
17 H :px -0.0237 -0.2434 -0.2980
18 H :px 0.0283 0.9371 1.4483
19 H :px -8.2836 -4.4698 16.2726
20 H :dxz -0.0227 -0.0107 0.0297
21 H :dxz 0.2987 0.1264 -0.5841
22 H :fxxx -0.0168 -0.0919 -0.1026
23 H :fxyy -0.0168 -0.0919 -0.1026
24 H :fxzz -0.0239 -0.0960 -0.0857
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0177 -0.1180 -0.0401 0.0542 0.0073 -0.0000 -0.0642
2 Li :py -1.5102 -3.5820 -2.4001 -8.7381 0.2025 -0.0000 -9.3031
3 Li :py -0.6578 -2.4629 -0.4442 -3.6960 -0.0610 0.0000 -0.7888
4 Li :py 1.2609 1.4256 0.1104 1.1461 0.0074 -0.0000 0.1472
5 Li :dyz -0.3797 -0.5906 -1.2217 -1.7406 -1.5904 -0.0000 -2.4861
6 Li :dyz 0.6099 0.2313 3.9830 1.1533 7.7968 0.0000 5.0554
7 Li :dyz -0.2119 0.1890 -1.8119 -0.0932 -1.6173 -0.0000 -0.9085
8 Li :fxxy 0.0966 0.2090 0.1439 0.5653 -0.0952 -0.2466 0.6680
9 Li :fyyy 0.0966 0.2090 0.1439 0.5653 -0.0952 0.0822 0.6680
10 Li :fyzz 0.0044 0.0075 -0.0124 0.0015 0.1183 0.0000 -0.1845
11 Li :fxxy 0.1804 0.4149 0.2065 1.1171 0.1226 0.7894 0.6692
12 Li :fyyy 0.1804 0.4149 0.2065 1.1171 0.1226 -0.2631 0.6692
13 Li :fyzz 0.1957 0.4363 0.3116 1.2228 -0.4990 0.0000 1.6136
14 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 -0.0236 -0.3919
15 Li :g500 -0.0592 -0.0417 -0.3204 -0.1606 -0.6283 0.0079 -0.3919
16 Li :g500 -0.0726 -0.0720 -0.3405 -0.2433 -0.6052 -0.0000 -0.5076
17 H :py 0.0040 -0.0114 0.0137 -0.0191 0.3299 0.0000 -0.3203
18 H :py 0.0033 0.0480 -0.0485 0.1661 -1.2231 -0.0000 1.3028
19 H :py 0.7101 1.5351 0.9700 4.1894 0.4752 0.0000 3.3272
21 H :dyz -0.0271 -0.0595 -0.0262 -0.1591 -0.0290 -0.0000 -0.0820
22 H :fxxy 0.0015 -0.0021 0.0059 -0.0060 0.1185 0.0065 -0.1158
23 H :fyyy 0.0015 -0.0021 0.0059 -0.0060 0.1185 -0.0022 -0.1158
24 H :fyzz 0.0023 -0.0006 0.0068 -0.0017 0.1224 0.0000 -0.1142
Orbital 8 9 10
1 Li :py 0.4433 -0.0418 0.0881
2 Li :py 20.1037 9.9704 -39.3647
3 Li :py 3.4745 0.5881 -2.9196
4 Li :py -0.8108 -0.1016 0.5916
5 Li :dyz 3.3233 4.7040 -6.2678
6 Li :dyz -2.1991 -12.7356 2.0760
7 Li :dyz 0.0803 1.5065 0.0418
8 Li :fxxy -1.0828 -0.5421 2.3399
9 Li :fyyy -1.0828 -0.5421 2.3399
10 Li :fyzz -0.0502 -0.1558 -0.0730
11 Li :fxxy -2.2347 -0.8807 3.4880
12 Li :fyyy -2.2347 -0.8807 3.4880
13 Li :fyzz -2.2087 -0.8465 3.8426
14 Li :g500 0.3109 1.2488 -0.3559
15 Li :g500 0.3109 1.2488 -0.3559
16 Li :g500 0.4692 1.3353 -0.7363
17 H :py -0.0237 -0.2434 -0.2980
18 H :py 0.0283 0.9371 1.4483
19 H :py -8.2836 -4.4698 16.2726
20 H :dyz -0.0227 -0.0107 0.0297
21 H :dyz 0.2987 0.1264 -0.5841
22 H :fxxy -0.0168 -0.0919 -0.1026
23 H :fyyy -0.0168 -0.0919 -0.1026
24 H :fyzz -0.0239 -0.0960 -0.0857
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8117 1.5633 -0.9577 3.0442 0.0529 -0.0000 0.4826
2 Li :dxy -3.6340 -7.6159 4.0510 -11.5998 0.4408 0.0000 -0.2745
3 Li :dxy 1.8082 1.6102 -0.8327 1.4568 -0.0382 -0.0000 0.0530
4 Li :fxyz 0.0262 -0.2523 -0.4552 -0.2359 -0.1702 0.0000 1.7553
5 Li :fxyz -0.0858 0.7104 1.1440 0.1194 0.1856 -0.0000 -1.0675
6 Li :g500 0.2771 0.5852 -0.2830 1.0864 -0.1609 0.2887 -0.0154
7 Li :g500 0.2771 0.5852 -0.2830 1.0864 -0.1609 -0.2887 -0.0154
8 Li :g500 0.2772 0.5529 -0.3396 1.0679 0.6120 -0.0000 0.1361
9 H :dxy -0.0001 -0.0126 -0.0141 -0.0073 0.0206 0.0000 0.0481
10 H :dxy 0.0018 0.0803 0.1191 0.0889 -0.1533 0.0000 -0.3353
11 H :fxyz -0.0006 0.0011 -0.0020 -0.0095 -0.0134 -0.0000 -0.0020
Orbital 8 9 10
1 Li :dxy -0.7609 1.2655 0.0284
2 Li :dxy 10.3414 2.7236 2.5489
3 Li :dxy -0.9957 -0.2201 -0.2398
4 Li :fxyz 0.0421 1.1819 -0.0457
5 Li :fxyz -0.0088 -0.5279 0.0167
6 Li :g500 -1.1451 -0.3786 -0.2809
7 Li :g500 -1.1451 -0.3786 -0.2809
8 Li :g500 -1.1436 -0.1613 -0.3603
9 H :dxy 0.0249 0.1568 -0.1505
10 H :dxy -0.1870 -2.1408 -0.1315
11 H :fxyz 0.0095 0.0333 1.0563
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 : -7.3536412300896057
Iter. 1: Coupled cluster CC2 energy : -7.3536309342603294
Iter. 2: Coupled cluster CC2 energy : -7.3538867943883162
Iter. 3: Coupled cluster CC2 energy : -7.3539073215710324
Iter. 4: Coupled cluster CC2 energy : -7.3538947946935975
Iter. 5: Coupled cluster CC2 energy : -7.3539020815338310
Iter. 6: Coupled cluster CC2 energy : -7.3539042695148060
Iter. 7: Coupled cluster CC2 energy : -7.3539036842889844
Iter. 8: Coupled cluster CC2 energy : -7.3539037077806224
Iter. 9: Coupled cluster CC2 energy : -7.3539037172034600
CC2 energy converged to within 0.10D-07 is -7.353903717203
Final 2-norm of the CC vector function: 1.31571632D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2842876898
Total MP2 energy: -7.3536412301
Total CC2 energy: -7.3539037172
+--------------------------------------------+
! 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 0.0707556481 1.9253591251
2 0.1944968092 5.2925274033
3 0.2049564747 5.5771493781
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.283148069119021
@@ 1 2 -7.159406907981907
@@ 1 3 -7.148947242551120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1300 %
Double Excitation Contribution : 2.8700 %
||T1||/||T2|| : 5.8175
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 | | 0.803966 |
| 1 1 | 2 2 | 46 | | -0.488259 |
| 1 1 | 5 2 | 49 | | -0.246520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.067961 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.062622 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.046121 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.046916 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | 1221 | 0.041975 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.035219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1400 %
Double Excitation Contribution : 4.8600 %
||T1||/||T2|| : 4.4245
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 | | 0.517198 |
| 1 1 | 2 2 | 46 | | 0.714277 |
| 1 1 | 3 2 | 47 | | -0.239416 |
| 1 1 | 5 2 | 49 | | 0.275926 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074598 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.051526 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.079331 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.070403 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044699 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.049813 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.058005 |
| 1 1 1 1 | 5 2 2 2 | 49 46 | 1222 | 0.050960 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.050919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4872 %
Double Excitation Contribution : 4.5128 %
||T1||/||T2|| : 4.5999
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 | | 0.198291 |
| 1 1 | 3 2 | 47 | | 0.910929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.070778 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.081449 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.084772 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | 1223 | 0.059018 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.073258 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.068179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042487
--------------------------
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 0.0432725633 1.1775063469
2 0.1814646477 4.9379042498
3 0.1955670620 5.3216504618
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.310631153859511
@@ 1 2 -7.172439069476341
@@ 1 3 -7.158336655243514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6374 %
Double Excitation Contribution (+/-): 0.0133 % / 0.3493 %
||T1||/||T2|| : 16.5769
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 | | 0.772974 |
| 1 1 | 2 2 | 46 | | -0.473380 |
| 1 1 | 5 2 | 49 | | -0.324173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.015245 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.023720 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.013788 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.019082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199637
Printed all double excitations greater than 0.012043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1549 %
Double Excitation Contribution (+/-): 0.0062 % / 0.8389 %
||T1||/||T2|| : 10.8322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 47 | | 0.801278 |
| 1 1 | 4 2 | 48 | | 0.330262 |
| 1 1 | 7 2 | 51 | | 0.323246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.047987 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.022320 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.022431 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.025273 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | (-) 1223 | 0.019000 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.0086 % / 1.2474 %
||T1||/||T2|| : 8.8666
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 | | 0.589071 |
| 1 1 | 2 2 | 46 | | 0.715300 |
| 1 1 | 5 2 | 49 | | 0.324464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.054220 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.032658 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.029042 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.033202 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026563 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.028298 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033215 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.024722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022414
*******************************************************************************
--------------------------
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 0.1301626148 3.5419049220
2 0.2158262742 5.8729316695
3 0.2732897713 7.4365929677
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.223741102370600
@@ 2 2 -7.138077443017497
@@ 2 3 -7.080613945895309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4726 %
Double Excitation Contribution : 4.5274 %
||T1||/||T2|| : 4.5922
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 | | 0.696572 |
| 2 1 | 2 2 | 26 | | -0.631961 |
| 2 1 | 4 2 | 28 | | 0.230734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079633 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.052122 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060667 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.045341 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046896 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065255 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.044320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9380 %
Double Excitation Contribution : 5.0620 %
||T1||/||T2|| : 4.3307
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 | | 0.671116 |
| 2 1 | 2 2 | 26 | | 0.624720 |
| 2 1 | 4 2 | 28 | | -0.319716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090180 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077489 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077407 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.052707 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057521 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.059272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2753 %
Double Excitation Contribution : 4.7247 %
||T1||/||T2|| : 4.4906
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 | | 0.962917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085467 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.075721 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.081096 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.056380 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.066262 |
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.044296 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043473
*******************************************************************************
--------------------------
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 0.0916908213 2.4950341663
2 0.2084638506 5.6725899317
3 0.2631928062 7.1618405717
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.262212895925597
@@ 2 2 -7.145439866636859
@@ 2 3 -7.090710910969955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6082 %
Double Excitation Contribution (+/-): 0.0095 % / 0.3824 %
||T1||/||T2|| : 15.9440
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 | | -0.572750 |
| 2 1 | 2 2 | 26 | | 0.676071 |
| 2 1 | 3 2 | 27 | | 0.229912 |
| 2 1 | 4 2 | 28 | | -0.359571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.018407 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015511 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.017488 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.015606 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.014595 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.012723 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.015195 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.013433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7364 %
Double Excitation Contribution (+/-): 0.0076 % / 1.2560 %
||T1||/||T2|| : 8.8396
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 | | 0.804802 |
| 2 1 | 2 2 | 26 | | 0.453618 |
| 2 1 | 4 2 | 28 | | -0.325718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.048489 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036921 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039779 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.028700 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.027497 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034743 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.023105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0597 %
Double Excitation Contribution (+/-): 0.0075 % / 0.9329 %
||T1||/||T2|| : 10.2639
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 | | -0.318605 |
| 2 1 | 3 2 | 27 | | 0.923309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043430 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.029648 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.033727 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.023070 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.019477 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019394
*******************************************************************************
--------------------------
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 0.1301626148 3.5419049220
2 0.2158262742 5.8729316695
3 0.2732897713 7.4365929677
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.223741102370602
@@ 3 2 -7.138077443017504
@@ 3 3 -7.080613945895302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4726 %
Double Excitation Contribution : 4.5274 %
||T1||/||T2|| : 4.5922
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 | | 0.696572 |
| 3 1 | 2 2 | 26 | | -0.631961 |
| 3 1 | 4 2 | 28 | | 0.230734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.079633 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.052122 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060667 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.045341 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046896 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065255 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.044320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9380 %
Double Excitation Contribution : 5.0620 %
||T1||/||T2|| : 4.3307
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 | | 0.671116 |
| 3 1 | 2 2 | 26 | | 0.624720 |
| 3 1 | 4 2 | 28 | | -0.319716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090180 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077489 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077407 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.052707 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057521 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.059272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2753 %
Double Excitation Contribution : 4.7247 %
||T1||/||T2|| : 4.4906
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 | | 0.962917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085467 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.075721 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.081096 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.056380 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.066262 |
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.044296 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043473
*******************************************************************************
--------------------------
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 0.0916908213 2.4950341663
2 0.2084638506 5.6725899317
3 0.2631928062 7.1618405717
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.262212895925599
@@ 3 2 -7.145439866636861
@@ 3 3 -7.090710910969949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6082 %
Double Excitation Contribution (+/-): 0.0095 % / 0.3824 %
||T1||/||T2|| : 15.9440
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 | | -0.572750 |
| 3 1 | 2 2 | 26 | | 0.676071 |
| 3 1 | 3 2 | 27 | | 0.229912 |
| 3 1 | 4 2 | 28 | | -0.359571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.018407 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015511 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.017488 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.015606 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.014595 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.012723 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.015195 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.013433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7364 %
Double Excitation Contribution (+/-): 0.0076 % / 1.2560 %
||T1||/||T2|| : 8.8396
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 | | 0.804802 |
| 3 1 | 2 2 | 26 | | 0.453618 |
| 3 1 | 4 2 | 28 | | -0.325718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.048489 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036921 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039779 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.028700 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.027497 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034743 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.023105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0597 %
Double Excitation Contribution (+/-): 0.0075 % / 0.9329 %
||T1||/||T2|| : 10.2639
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 | | -0.318605 |
| 3 1 | 3 2 | 27 | | 0.923309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043430 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.029648 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.033727 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.023070 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.019477 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019394
*******************************************************************************
--------------------------
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 0.2651382266 7.2147781535
2 0.5140152299 13.9870659108
3 0.5450170586 14.8306685820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.088765490576870
@@ 4 2 -6.839888487296889
@@ 4 3 -6.808886658622531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6760 %
Double Excitation Contribution : 5.3240 %
||T1||/||T2|| : 4.2170
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 | | 0.961474 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.102542 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.074645 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.089321 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | 3321 | 0.058870 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | -0.047131 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.068079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5998 %
Double Excitation Contribution : 6.4002 %
||T1||/||T2|| : 3.8242
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 | | -0.878334 |
| 4 1 | 3 2 | 14 | | 0.366088 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.078959 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.053999 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.053999 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.083050 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.054503 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.063654 |
| 4 1 1 1 | 5 7 1 2 | 5 51 | 3409 | -0.053382 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.053769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193494
Printed all double excitations greater than 0.050597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3740 %
Double Excitation Contribution : 5.6260 %
||T1||/||T2|| : 4.0957
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 | | 0.392741 |
| 4 1 | 3 2 | 14 | | 0.884347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.050633 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.050633 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.047663 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.066183 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.052384 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.061629 |
| 4 1 1 1 | 5 11 1 2 | 5 55 | 3497 | 0.047765 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.062173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047438
*******************************************************************************
--------------------------
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 0.2662024092 7.2437360350
2 0.5151878500 14.0189745279
3 0.5440581394 14.8045750649
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.087701307979533
@@ 4 2 -6.838715867157561
@@ 4 3 -6.809845577762434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0486 %
Double Excitation Contribution (+/-): 0.0072 % / 0.9442 %
||T1||/||T2|| : 10.2034
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 | | 0.981676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.044678 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.034096 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.037438 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | (-) 3321 | -0.027302 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.024016 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | 0.020026 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0981 %
Double Excitation Contribution (+/-): 0.0083 % / 0.8936 %
||T1||/||T2|| : 10.4824
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 | | 0.868772 |
| 4 1 | 3 2 | 14 | | -0.450785 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.021793 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035733 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.026043 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.030910 |
| 4 1 1 1 | 5 7 1 2 | 5 51 | (-) 3409 | -0.021174 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.025104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1550 %
Double Excitation Contribution (+/-): 0.0072 % / 0.8379 %
||T1||/||T2|| : 10.8324
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 | | -0.463486 |
| 4 1 | 3 2 | 14 | | -0.876886 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.021717 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.018762 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032914 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.024426 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.027229 |
| 4 1 1 1 | 5 11 1 2 | 5 55 | (-) 3497 | 0.020255 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.026895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018385
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 : -7.3539037172034600
Iter. 1: Coupled cluster CCSD energy : -7.3635757037296887
Iter. 2: Coupled cluster CCSD energy : -7.3686121559405171
Iter. 3: Coupled cluster CCSD energy : -7.3686045606059825
Iter. 4: Coupled cluster CCSD energy : -7.3686402535217912
Iter. 5: Coupled cluster CCSD energy : -7.3687760068296893
Iter. 6: Coupled cluster CCSD energy : -7.3687873149421712
Iter. 7: Coupled cluster CCSD energy : -7.3687742832562009
Iter. 8: Coupled cluster CCSD energy : -7.3687811178724258
Iter. 9: Coupled cluster CCSD energy : -7.3687819019348408
Iter. 10: Coupled cluster CCSD energy : -7.3687818154567530
Iter. 11: Coupled cluster CCSD energy : -7.3687816987998795
Iter. 12: Coupled cluster CCSD energy : -7.3687816921639344
CCSD energy converged to within 0.10D-07 is -7.368781692164
Final 2-norm of the CC vector function: 3.50508164D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3539037172
Total CCSD energy: -7.3687816922
+--------------------------------------------+
! 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 0.0652766171 1.7762671067
2 0.1889540131 5.1417002495
3 0.1981065798 5.3907542585
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.303505075104168
@@ 1 2 -7.179827679027385
@@ 1 3 -7.170675112326810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8863 %
Double Excitation Contribution : 10.1137 %
||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 | | 0.777130 |
| 1 1 | 2 2 | 46 | | -0.466438 |
| 1 1 | 5 2 | 49 | | -0.233747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.125406 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.139851 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.083656 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.072777 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | 1221 | 0.116417 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.077671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3275 %
Double Excitation Contribution : 11.6725 %
||T1||/||T2|| : 2.7508
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 | | 0.432662 |
| 1 1 | 2 2 | 46 | | 0.659164 |
| 1 1 | 3 2 | 47 | | -0.391282 |
| 1 1 | 5 2 | 49 | | 0.237026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.095910 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.138883 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.086513 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.070251 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075238 |
| 1 1 1 1 | 5 2 2 2 | 49 46 | 1222 | 0.100680 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.187965
Printed all double excitations greater than 0.068330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1308 %
Double Excitation Contribution : 11.8692 %
||T1||/||T2|| : 2.7249
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 | | 0.290000 |
| 1 1 | 2 2 | 46 | | 0.265462 |
| 1 1 | 3 2 | 47 | | 0.806859 |
| 1 1 | 5 2 | 49 | | 0.211597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.113731 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.114733 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.092543 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.094247 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | 1223 | 0.131734 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.089480 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.117541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.187756
Printed all double excitations greater than 0.068903
--------------------------
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 0.0460117339 1.2520429689
2 0.1767099892 4.8085234107
3 0.1902759666 5.1776724337
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.322769958280472
@@ 1 2 -7.192071702933756
@@ 1 3 -7.178505725539456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1131 %
Double Excitation Contribution (+/-): 0.0154 % / 0.8715 %
||T1||/||T2|| : 10.5710
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 | | 0.778924 |
| 1 1 | 2 2 | 46 | | -0.474866 |
| 1 1 | 5 2 | 49 | | -0.314323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.023902 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034636 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.022088 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.019443 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.019291 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032738 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020031 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.019481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0881 %
Double Excitation Contribution (+/-): 0.0049 % / 2.9070 %
||T1||/||T2|| : 5.7742
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 | | -0.199533 |
| 1 1 | 3 2 | 47 | | 0.808595 |
| 1 1 | 4 2 | 48 | | 0.315423 |
| 1 1 | 7 2 | 51 | | 0.323588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.084416 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036531 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034905 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.057555 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | (-) 1223 | 0.050908 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.053036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6626 %
Double Excitation Contribution (+/-): 0.0074 % / 3.3301 %
||T1||/||T2|| : 5.3817
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 | | 0.579179 |
| 1 1 | 2 2 | 46 | | 0.702664 |
| 1 1 | 5 2 | 49 | | 0.335006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.097134 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.040252 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.072237 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.053158 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.041769 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.041010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036537
*******************************************************************************
--------------------------
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 0.1214668705 3.3052816809
2 0.2103873914 5.7249321413
3 0.2641728078 7.1885077714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.247314821703135
@@ 2 2 -7.158394300729165
@@ 2 3 -7.104608884343679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4711 %
Double Excitation Contribution : 13.5289 %
||T1||/||T2|| : 2.5282
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 | | 0.659330 |
| 2 1 | 2 2 | 26 | | -0.604559 |
| 2 1 | 4 2 | 28 | | 0.216737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.134448 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.080643 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074257 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.097613 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086977 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.128563 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.078133 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.090343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.185980
Printed all double excitations greater than 0.073563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4964 %
Double Excitation Contribution : 12.5036 %
||T1||/||T2|| : 2.6453
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 | | 0.648447 |
| 2 1 | 2 2 | 26 | | 0.597206 |
| 2 1 | 4 2 | 28 | | -0.304115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.125000 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.083434 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079418 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.093007 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.103710 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.112749 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.076684 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.085823 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.071417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187079
Printed all double excitations greater than 0.070721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4069 %
Double Excitation Contribution : 13.5931 %
||T1||/||T2|| : 2.5212
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 | | 0.911758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.173748 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.103766 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.110823 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103605 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.137223 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.089835 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.138024 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.080386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.185911
Printed all double excitations greater than 0.073738
*******************************************************************************
--------------------------
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 0.0917224789 2.4958956142
2 0.2030705135 5.5258297655
3 0.2554909150 6.9522614496
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.277059213258354
@@ 2 2 -7.165711178627816
@@ 2 3 -7.113290777187531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3252 %
Double Excitation Contribution (+/-): 0.0103 % / 1.6645 %
||T1||/||T2|| : 7.6621
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 | | -0.583971 |
| 2 1 | 2 2 | 26 | | 0.669735 |
| 2 1 | 3 2 | 27 | | 0.224065 |
| 2 1 | 4 2 | 28 | | -0.343492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.044027 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027231 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027028 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.031173 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031949 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.043532 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026964 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027008 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.029039 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6680 %
Double Excitation Contribution (+/-): 0.0063 % / 3.3256 %
||T1||/||T2|| : 5.3863
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 | | 0.773720 |
| 2 1 | 2 2 | 26 | | 0.475994 |
| 2 1 | 4 2 | 28 | | -0.338696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.081074 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.051333 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.047028 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045135 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.063557 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.063140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6668 %
Double Excitation Contribution (+/-): 0.0059 % / 3.3272 %
||T1||/||T2|| : 5.3853
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 | | -0.288228 |
| 2 1 | 3 2 | 27 | | 0.920590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.091744 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.055134 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.048476 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.046112 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.062840 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.062419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196639
Printed all double excitations greater than 0.036514
*******************************************************************************
--------------------------
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 0.1214668705 3.3052816809
2 0.2103873914 5.7249321413
3 0.2641728078 7.1885077714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.247314821703142
@@ 3 2 -7.158394300729160
@@ 3 3 -7.104608884343691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4711 %
Double Excitation Contribution : 13.5289 %
||T1||/||T2|| : 2.5282
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 | | 0.659330 |
| 3 1 | 2 2 | 26 | | -0.604559 |
| 3 1 | 4 2 | 28 | | 0.216737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.134448 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.080643 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074257 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.097613 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.086977 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.128563 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.078133 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.090343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.185980
Printed all double excitations greater than 0.073563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4964 %
Double Excitation Contribution : 12.5036 %
||T1||/||T2|| : 2.6453
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 | | 0.648447 |
| 3 1 | 2 2 | 26 | | 0.597206 |
| 3 1 | 4 2 | 28 | | -0.304115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.125000 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.083434 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.079418 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.093007 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.103710 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.112749 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.076684 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.085823 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.071417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187079
Printed all double excitations greater than 0.070721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4069 %
Double Excitation Contribution : 13.5931 %
||T1||/||T2|| : 2.5212
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 | | 0.911758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.173748 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.103766 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.110823 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103605 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.137223 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.089835 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.138024 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.080386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.185911
Printed all double excitations greater than 0.073738
*******************************************************************************
--------------------------
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 0.0917224789 2.4958956142
2 0.2030705135 5.5258297655
3 0.2554909150 6.9522614496
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.277059213258354
@@ 3 2 -7.165711178627813
@@ 3 3 -7.113290777187538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3252 %
Double Excitation Contribution (+/-): 0.0103 % / 1.6645 %
||T1||/||T2|| : 7.6621
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 | | -0.583971 |
| 3 1 | 2 2 | 26 | | 0.669735 |
| 3 1 | 3 2 | 27 | | 0.224065 |
| 3 1 | 4 2 | 28 | | -0.343492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.044027 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027231 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027028 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.031173 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031949 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.043532 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026964 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027008 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.029039 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.028879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6680 %
Double Excitation Contribution (+/-): 0.0063 % / 3.3256 %
||T1||/||T2|| : 5.3863
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 | | 0.773720 |
| 3 1 | 2 2 | 26 | | 0.475994 |
| 3 1 | 4 2 | 28 | | -0.338696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.081074 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.051333 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.047028 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045135 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.063557 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.063140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6668 %
Double Excitation Contribution (+/-): 0.0059 % / 3.3272 %
||T1||/||T2|| : 5.3853
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 | | -0.288228 |
| 3 1 | 3 2 | 27 | | 0.920590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.091744 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.055134 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.048476 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.046112 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.062840 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.062419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196639
Printed all double excitations greater than 0.036514
*******************************************************************************
--------------------------
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 0.2561396246 6.9699137366
2 0.3695573835 10.0561679497
3 0.4987730152 13.5723041491
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.112642067556303
@@ 4 2 -6.999224308675392
@@ 4 3 -6.870008677002904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5486 %
Double Excitation Contribution : 14.4514 %
||T1||/||T2|| : 2.4331
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 | | 0.911477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.167742 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.097693 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.101305 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100015 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | 3321 | 0.124024 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.124575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.184985
Printed all double excitations greater than 0.076030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3643 %
Double Excitation Contribution : 94.6357 %
||T1||/||T2|| : 0.2381
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 | | 0.134663 |
| 4 1 | 2 2 | 13 | | 0.111399 |
| 4 1 | 3 2 | 14 | | -0.136986 |
| 4 1 | 4 2 | 15 | | -0.054811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.226927 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.314058 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.216086 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.314058 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.409466 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.255482 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.216085 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.255482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8323
Printed all single excitations greater than 0.046322
Printed all double excitations greater than 0.194562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4589 %
Double Excitation Contribution : 65.5411 %
||T1||/||T2|| : 0.7251
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 | | -0.479865 |
| 4 1 | 3 2 | 14 | | 0.308973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.364174 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.245547 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.191598 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.245534 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.200797 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.194449 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.191586 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.194451 |
| 3 2 1 1 | 4 4 2 2 | 28 28 | 1324 | -0.169319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8927
Printed all single excitations greater than 0.117403
Printed all double excitations greater than 0.161915
*******************************************************************************
--------------------------
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 0.2575697564 7.0088296019
2 0.3602583157 9.8031274434
3 0.4917588022 13.3814377047
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.111211935775816
@@ 4 2 -7.008523376463492
@@ 4 3 -6.877022889986767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6296 %
Double Excitation Contribution (+/-): 0.0057 % / 3.3647 %
||T1||/||T2|| : 5.3544
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 | | 0.969771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.090658 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.053548 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.053902 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052334 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | (-) 3321 | -0.067470 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.038898 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.066943 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0208 % / 99.9792 %
||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 | -0.232997 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.325738 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225776 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.325739 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.432179 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.274851 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225778 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.274857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8404
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 : 13.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4123 %
Double Excitation Contribution (+/-): 0.0100 % / 94.5777 %
||T1||/||T2|| : 0.2392
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 | | -0.219538 |
| 4 1 | 3 2 | 14 | | 0.049079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.428748 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.413278 |
| 3 2 1 1 | 8 1 2 2 | 32 25 | (-) 1184 | -0.207973 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.428739 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.413230 |
| 3 2 1 1 | 1 8 2 2 | 25 32 | (-) 1513 | 0.207942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.046528
Printed all double excitations greater than 0.194512
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 : -7.3687816921639344
Iter. 1: Coupled cluster CC3 energy : -7.3692584883453947
Iter. 2: Coupled cluster CC3 energy : -7.3693842817681148
Iter. 3: Coupled cluster CC3 energy : -7.3694508409908197
Iter. 4: Coupled cluster CC3 energy : -7.3694596438215552
Iter. 5: Coupled cluster CC3 energy : -7.3694535736561448
Iter. 6: Coupled cluster CC3 energy : -7.3694543558401682
Iter. 7: Coupled cluster CC3 energy : -7.3694553304633894
Iter. 8: Coupled cluster CC3 energy : -7.3694554488013946
Iter. 9: Coupled cluster CC3 energy : -7.3694555265023265
Iter. 10: Coupled cluster CC3 energy : -7.3694555735994935
Iter. 11: Coupled cluster CC3 energy : -7.3694556205690587
Iter. 12: Coupled cluster CC3 energy : -7.3694556398586295
Iter. 13: Coupled cluster CC3 energy : -7.3694556422937429
CC3 energy converged to within 0.10D-07 is -7.369455642294
Final 2-norm of the CC vector function: 2.26877585D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3687816922
Total CC3 energy: -7.3694556423
+--------------------------------------------+
! 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= 0.198107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0639161266 1.7392462768
2 0.1874997092 5.1021266254
3 0.1965634761 5.3487642707
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.305539515741369
@@ 1 2 -7.181955933125285
@@ 1 3 -7.172892166161574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9495 %
Double Excitation Contribution : 11.0505 %
||T1||/||T2|| : 2.8371
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 | | 0.773900 |
| 1 1 | 2 2 | 46 | | -0.463136 |
| 1 1 | 5 2 | 49 | | -0.231984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.132789 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.148628 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.087643 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.074670 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | 1221 | 0.123216 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.188626
Printed all double excitations greater than 0.066484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5111 %
Double Excitation Contribution : 12.4889 %
||T1||/||T2|| : 2.6471
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 | | 0.420834 |
| 1 1 | 2 2 | 46 | | 0.652258 |
| 1 1 | 3 2 | 47 | | -0.406909 |
| 1 1 | 5 2 | 49 | | 0.231776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.098766 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.147313 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.087995 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.072833 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075850 |
| 1 1 1 1 | 5 2 2 2 | 49 46 | 1222 | 0.104064 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.187095
Printed all double excitations greater than 0.070679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3875 %
Double Excitation Contribution : 12.6125 %
||T1||/||T2|| : 2.6322
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 | | 0.300283 |
| 1 1 | 2 2 | 46 | | 0.280894 |
| 1 1 | 3 2 | 47 | | 0.792881 |
| 1 1 | 5 2 | 49 | | 0.215505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117125 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.121761 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094041 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.094021 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | 1223 | 0.136493 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.090023 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.118752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.186963
Printed all double excitations greater than 0.071028
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= 0.196563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063916 1.739256
2 0.187500 5.102136
3 0.196564 5.348774
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 -7.172891794110539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9495 %
Double Excitation Contribution : 11.0505 %
||T1||/||T2|| : 2.8371
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 | | 0.773900 |
| 1 1 | 2 2 | 46 | | -0.463137 |
| 1 1 | 5 2 | 49 | | -0.231984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.132789 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.148628 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.087642 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.074670 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | 1221 | 0.123216 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.188626
Printed all double excitations greater than 0.066484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5111 %
Double Excitation Contribution : 12.4889 %
||T1||/||T2|| : 2.6471
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 | | 0.420836 |
| 1 1 | 2 2 | 46 | | 0.652260 |
| 1 1 | 3 2 | 47 | | -0.406904 |
| 1 1 | 5 2 | 49 | | 0.231777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.098767 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.147312 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.087995 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.072833 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075851 |
| 1 1 1 1 | 5 2 2 2 | 49 46 | 1222 | 0.104064 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.187095
Printed all double excitations greater than 0.070679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3874 %
Double Excitation Contribution : 12.6126 %
||T1||/||T2|| : 2.6322
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 | | 0.300280 |
| 1 1 | 2 2 | 46 | | 0.280890 |
| 1 1 | 3 2 | 47 | | 0.792884 |
| 1 1 | 5 2 | 49 | | 0.215503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117126 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.121761 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.094041 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.094022 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | 1223 | 0.136494 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.090023 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.118752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.186962
Printed all double excitations greater than 0.071028
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= 0.187500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063919 1.739315
2 0.187502 5.102190
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 -7.181953588964433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9496 %
Double Excitation Contribution : 11.0504 %
||T1||/||T2|| : 2.8371
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 | | 0.773898 |
| 1 1 | 2 2 | 46 | | -0.463139 |
| 1 1 | 5 2 | 49 | | -0.231985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.132789 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.148629 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.087642 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.074670 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | 1221 | 0.123216 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.188626
Printed all double excitations greater than 0.066484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5111 %
Double Excitation Contribution : 12.4889 %
||T1||/||T2|| : 2.6471
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 | | 0.420838 |
| 1 1 | 2 2 | 46 | | 0.652259 |
| 1 1 | 3 2 | 47 | | -0.406904 |
| 1 1 | 5 2 | 49 | | 0.231776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.098767 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.147312 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.087995 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.072833 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.075851 |
| 1 1 1 1 | 5 2 2 2 | 49 46 | 1222 | 0.104064 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.187095
Printed all double excitations greater than 0.070679
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063952 1.740218
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.305503808236069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9615 %
Double Excitation Contribution : 11.0385 %
||T1||/||T2|| : 2.8389
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 | | 0.773954 |
| 1 1 | 2 2 | 46 | | -0.463169 |
| 1 1 | 5 2 | 49 | | -0.231991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.132691 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.148490 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.087585 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.074652 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | 1221 | 0.123149 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.188639
Printed all double excitations greater than 0.066448
--------------------------
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= 0.190276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0460082912 1.2519492894
2 0.1755176711 4.7760787842
3 0.1889265737 5.1409535848
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.323447351067733
@@ 1 2 -7.193937971185844
@@ 1 3 -7.180529068580123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0683 %
Double Excitation Contribution (+/-): 0.0160 % / 0.9157 %
||T1||/||T2|| : 10.3119
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 | | 0.779640 |
| 1 1 | 2 2 | 46 | | -0.474782 |
| 1 1 | 5 2 | 49 | | -0.313231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.024895 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035790 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.022652 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.020089 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.019843 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033433 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020356 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.020204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8353 %
Double Excitation Contribution (+/-): 0.0050 % / 3.1597 %
||T1||/||T2|| : 5.5316
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 | | -0.198931 |
| 1 1 | 3 2 | 47 | | 0.809769 |
| 1 1 | 4 2 | 48 | | 0.313106 |
| 1 1 | 7 2 | 51 | | 0.322956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088976 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037900 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036785 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.061133 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | (-) 1223 | 0.053695 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.054452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3986 %
Double Excitation Contribution (+/-): 0.0077 % / 3.5937 %
||T1||/||T2|| : 5.1737
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 | | 0.576920 |
| 1 1 | 2 2 | 46 | | 0.702577 |
| 1 1 | 5 2 | 49 | | 0.334823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.102789 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.041758 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.075963 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.054798 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.042897 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.041901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037954
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= 0.188927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.046008 1.251949
2 0.175518 4.776083
3 0.188927 5.140957
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 -7.180528931684616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0683 %
Double Excitation Contribution (+/-): 0.0160 % / 0.9157 %
||T1||/||T2|| : 10.3119
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 | | 0.779640 |
| 1 1 | 2 2 | 46 | | -0.474782 |
| 1 1 | 5 2 | 49 | | -0.313231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.024895 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035790 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.022652 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.020089 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.019843 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033433 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020356 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.020204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8353 %
Double Excitation Contribution (+/-): 0.0050 % / 3.1597 %
||T1||/||T2|| : 5.5316
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 | | -0.198931 |
| 1 1 | 3 2 | 47 | | 0.809769 |
| 1 1 | 4 2 | 48 | | 0.313106 |
| 1 1 | 7 2 | 51 | | 0.322956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088976 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037900 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036785 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.061133 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | (-) 1223 | 0.053695 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.054452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3986 %
Double Excitation Contribution (+/-): 0.0077 % / 3.5937 %
||T1||/||T2|| : 5.1737
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 | | 0.576920 |
| 1 1 | 2 2 | 46 | | 0.702577 |
| 1 1 | 5 2 | 49 | | 0.334823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.102789 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.041758 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.075963 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.054798 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.042897 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.041901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037954
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= 0.175518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.046008 1.251951
2 0.175519 4.776120
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 -7.193936468941221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0683 %
Double Excitation Contribution (+/-): 0.0160 % / 0.9157 %
||T1||/||T2|| : 10.3119
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 | | 0.779640 |
| 1 1 | 2 2 | 46 | | -0.474781 |
| 1 1 | 5 2 | 49 | | -0.313231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.024894 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035790 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.022652 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.020089 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.019843 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033433 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020356 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.020204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8353 %
Double Excitation Contribution (+/-): 0.0050 % / 3.1597 %
||T1||/||T2|| : 5.5316
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 | | -0.198932 |
| 1 1 | 3 2 | 47 | | 0.809769 |
| 1 1 | 4 2 | 48 | | 0.313106 |
| 1 1 | 7 2 | 51 | | 0.322956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088976 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037900 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036785 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.061133 |
| 1 1 1 1 | 5 3 2 2 | 49 47 | (-) 1223 | 0.053695 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.054452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035579
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.046008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.046009 1.251968
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 -7.323446678363889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0683 %
Double Excitation Contribution (+/-): 0.0160 % / 0.9157 %
||T1||/||T2|| : 10.3119
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 | | 0.779640 |
| 1 1 | 2 2 | 46 | | -0.474781 |
| 1 1 | 5 2 | 49 | | -0.313231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.024894 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035790 |
| 1 1 1 1 | 5 1 2 2 | 49 45 | (-) 1221 | 0.022652 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.020089 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.019843 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033433 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020356 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.020204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019305
*******************************************************************************
--------------------------
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= 0.264173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1198226003 3.2605388132
2 0.2089310669 5.6853035346
3 0.2625945714 7.1455617738
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.249633042016239
@@ 2 2 -7.160524575403254
@@ 2 3 -7.106861070892954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4024 %
Double Excitation Contribution : 14.5976 %
||T1||/||T2|| : 2.4188
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 | | 0.655238 |
| 2 1 | 2 2 | 26 | | -0.600771 |
| 2 1 | 4 2 | 28 | | 0.214945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141583 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085387 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076659 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101799 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088906 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135943 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082847 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184827
Printed all double excitations greater than 0.076414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5696 %
Double Excitation Contribution : 13.4304 %
||T1||/||T2|| : 2.5389
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 | | 0.645434 |
| 2 1 | 2 2 | 26 | | 0.593963 |
| 2 1 | 4 2 | 28 | | -0.301830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.130444 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.085530 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080249 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.096848 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.105882 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.120119 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.081524 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.089874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186086
Printed all double excitations greater than 0.073295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4270 %
Double Excitation Contribution : 14.5730 %
||T1||/||T2|| : 2.4212
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 | | 0.905825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.184001 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.110848 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.114281 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104651 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.143559 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.091365 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.141013 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.184853
Printed all double excitations greater than 0.076349
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= 0.262595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119823 3.260552
2 0.208931 5.685315
3 0.262595 7.145573
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 -7.106860649231643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4024 %
Double Excitation Contribution : 14.5976 %
||T1||/||T2|| : 2.4188
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 | | 0.655239 |
| 2 1 | 2 2 | 26 | | -0.600770 |
| 2 1 | 4 2 | 28 | | 0.214944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141583 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085387 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076659 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101799 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088906 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135943 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082847 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184827
Printed all double excitations greater than 0.076414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5696 %
Double Excitation Contribution : 13.4304 %
||T1||/||T2|| : 2.5389
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 | | 0.645433 |
| 2 1 | 2 2 | 26 | | 0.593963 |
| 2 1 | 4 2 | 28 | | -0.301830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.130444 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.085530 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080249 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.096848 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.105882 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.120119 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.081524 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.089874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186086
Printed all double excitations greater than 0.073295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4270 %
Double Excitation Contribution : 14.5730 %
||T1||/||T2|| : 2.4212
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 | | 0.905825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.184001 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.110848 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.114281 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104651 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.143559 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.091365 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.141013 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.184853
Printed all double excitations greater than 0.076349
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= 0.208931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119839 3.260990
2 0.208945 5.685694
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.160510238135867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4024 %
Double Excitation Contribution : 14.5976 %
||T1||/||T2|| : 2.4188
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 | | 0.655243 |
| 2 1 | 2 2 | 26 | | -0.600767 |
| 2 1 | 4 2 | 28 | | 0.214942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141584 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085388 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076659 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101800 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088907 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135942 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082847 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184827
Printed all double excitations greater than 0.076414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5696 %
Double Excitation Contribution : 13.4304 %
||T1||/||T2|| : 2.5389
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 | | 0.645430 |
| 2 1 | 2 2 | 26 | | 0.593966 |
| 2 1 | 4 2 | 28 | | -0.301831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.130443 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.085530 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080249 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.096848 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.105881 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.120119 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.081524 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.089874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186086
Printed all double excitations greater than 0.073295
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119865 3.261692
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.249590663131110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4180 %
Double Excitation Contribution : 14.5820 %
||T1||/||T2|| : 2.4203
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 | | 0.655312 |
| 2 1 | 2 2 | 26 | | -0.600819 |
| 2 1 | 4 2 | 28 | | 0.214950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141466 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085316 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076616 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101740 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088887 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135835 |
| 2 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082780 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184844
Printed all double excitations greater than 0.076373
*******************************************************************************
--------------------------
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= 0.255491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0911472429 2.4802426454
2 0.2017061005 5.4887021984
3 0.2541413164 6.9155370037
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.278308399422571
@@ 2 2 -7.167749541786697
@@ 2 3 -7.115314325910868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8322 %
||T1||/||T2|| : 7.2983
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 | | -0.585230 |
| 2 1 | 2 2 | 26 | | 0.668681 |
| 2 1 | 3 2 | 27 | | 0.223708 |
| 2 1 | 4 2 | 28 | | -0.341612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047156 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028472 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033005 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution (+/-): 0.0065 % / 3.5811 %
||T1||/||T2|| : 5.1840
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 | | 0.769621 |
| 2 1 | 2 2 | 26 | | 0.479616 |
| 2 1 | 4 2 | 28 | | -0.339290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.085582 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.054536 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048542 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045686 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.066552 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.064676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3676 %
Double Excitation Contribution (+/-): 0.0062 % / 3.6262 %
||T1||/||T2|| : 5.1507
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 | | -0.286286 |
| 2 1 | 3 2 | 27 | | 0.919549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.097882 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.059297 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050407 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.046835 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.066478 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.064232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038118
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= 0.254141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091147 2.480245
2 0.201706 5.488706
3 0.254141 6.915541
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 -7.115314183540005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8322 %
||T1||/||T2|| : 7.2983
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 | | -0.585230 |
| 2 1 | 2 2 | 26 | | 0.668682 |
| 2 1 | 3 2 | 27 | | 0.223708 |
| 2 1 | 4 2 | 28 | | -0.341612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047156 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028472 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033005 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution (+/-): 0.0065 % / 3.5811 %
||T1||/||T2|| : 5.1840
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 | | 0.769622 |
| 2 1 | 2 2 | 26 | | 0.479616 |
| 2 1 | 4 2 | 28 | | -0.339290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.085582 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.054536 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048542 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045686 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.066552 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.064676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3676 %
Double Excitation Contribution (+/-): 0.0062 % / 3.6262 %
||T1||/||T2|| : 5.1507
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 | | -0.286286 |
| 2 1 | 3 2 | 27 | | 0.919549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.097882 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.059297 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050407 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.046835 |
| 2 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.066478 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.064232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038118
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= 0.201706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091151 2.480342
2 0.201712 5.488862
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.167743658071838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8321 %
||T1||/||T2|| : 7.2983
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 | | -0.585224 |
| 2 1 | 2 2 | 26 | | 0.668685 |
| 2 1 | 3 2 | 27 | | 0.223709 |
| 2 1 | 4 2 | 28 | | -0.341615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047155 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028471 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033004 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution (+/-): 0.0065 % / 3.5811 %
||T1||/||T2|| : 5.1840
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 | | 0.769629 |
| 2 1 | 2 2 | 26 | | 0.479608 |
| 2 1 | 4 2 | 28 | | -0.339286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.085583 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.054536 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048542 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045686 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.066552 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.064676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091158 2.480542
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.278297394006913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8321 %
||T1||/||T2|| : 7.2983
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 | | -0.585224 |
| 2 1 | 2 2 | 26 | | 0.668685 |
| 2 1 | 3 2 | 27 | | 0.223709 |
| 2 1 | 4 2 | 28 | | -0.341615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047155 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028471 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 2 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033004 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 2 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
*******************************************************************************
--------------------------
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= 0.264173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1198226003 3.2605388132
2 0.2089310669 5.6853035346
3 0.2625945714 7.1455617738
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.249633042016237
@@ 3 2 -7.160524575403256
@@ 3 3 -7.106861070892954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4024 %
Double Excitation Contribution : 14.5976 %
||T1||/||T2|| : 2.4188
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 | | 0.655238 |
| 3 1 | 2 2 | 26 | | -0.600771 |
| 3 1 | 4 2 | 28 | | 0.214945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141583 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085387 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076659 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101799 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088906 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135943 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082847 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184827
Printed all double excitations greater than 0.076414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5696 %
Double Excitation Contribution : 13.4304 %
||T1||/||T2|| : 2.5389
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 | | 0.645434 |
| 3 1 | 2 2 | 26 | | 0.593963 |
| 3 1 | 4 2 | 28 | | -0.301830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.130444 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.085530 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080249 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.096848 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.105882 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.120119 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.081524 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.089874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186086
Printed all double excitations greater than 0.073295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4270 %
Double Excitation Contribution : 14.5730 %
||T1||/||T2|| : 2.4212
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 | | 0.905825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.184001 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.110848 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.114281 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104651 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.143559 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.091365 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.141013 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.184853
Printed all double excitations greater than 0.076349
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= 0.262595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119823 3.260552
2 0.208931 5.685315
3 0.262595 7.145573
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 -7.106860649231632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4024 %
Double Excitation Contribution : 14.5976 %
||T1||/||T2|| : 2.4188
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 | | 0.655239 |
| 3 1 | 2 2 | 26 | | -0.600770 |
| 3 1 | 4 2 | 28 | | 0.214944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141583 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085387 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076659 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101799 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088906 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135943 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082847 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184827
Printed all double excitations greater than 0.076414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5696 %
Double Excitation Contribution : 13.4304 %
||T1||/||T2|| : 2.5389
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 | | 0.645433 |
| 3 1 | 2 2 | 26 | | 0.593963 |
| 3 1 | 4 2 | 28 | | -0.301830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.130444 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.085530 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080249 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.096848 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.105882 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.120119 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.081524 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.089874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186086
Printed all double excitations greater than 0.073295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4270 %
Double Excitation Contribution : 14.5730 %
||T1||/||T2|| : 2.4212
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 | | 0.905825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.184001 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.110848 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.114281 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104651 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | 2337 | 0.143559 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.091365 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.141013 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.184853
Printed all double excitations greater than 0.076349
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= 0.208931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119839 3.260990
2 0.208945 5.685694
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.160510238135869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4024 %
Double Excitation Contribution : 14.5976 %
||T1||/||T2|| : 2.4188
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 | | 0.655243 |
| 3 1 | 2 2 | 26 | | -0.600767 |
| 3 1 | 4 2 | 28 | | 0.214942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141584 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085388 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076659 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101800 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088907 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135942 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082847 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184827
Printed all double excitations greater than 0.076414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5696 %
Double Excitation Contribution : 13.4304 %
||T1||/||T2|| : 2.5389
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 | | 0.645430 |
| 3 1 | 2 2 | 26 | | 0.593966 |
| 3 1 | 4 2 | 28 | | -0.301831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.130443 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.085530 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080249 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.096848 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.105881 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.120119 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | 0.081524 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | 0.089874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186086
Printed all double excitations greater than 0.073295
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119865 3.261692
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.249590663131108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4180 %
Double Excitation Contribution : 14.5820 %
||T1||/||T2|| : 2.4203
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 | | 0.655312 |
| 3 1 | 2 2 | 26 | | -0.600819 |
| 3 1 | 4 2 | 28 | | 0.214950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.141466 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.085316 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.076616 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | 2161 | 0.101740 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.088887 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.135835 |
| 3 1 1 1 | 14 3 2 2 | 38 47 | 2246 | -0.082780 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | 2249 | -0.094306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.184844
Printed all double excitations greater than 0.076373
*******************************************************************************
--------------------------
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= 0.255491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0911472429 2.4802426454
2 0.2017061005 5.4887021984
3 0.2541413164 6.9155370037
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.278308399422572
@@ 3 2 -7.167749541786699
@@ 3 3 -7.115314325910860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8322 %
||T1||/||T2|| : 7.2983
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 | | -0.585230 |
| 3 1 | 2 2 | 26 | | 0.668681 |
| 3 1 | 3 2 | 27 | | 0.223708 |
| 3 1 | 4 2 | 28 | | -0.341612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047156 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028472 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033005 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution (+/-): 0.0065 % / 3.5811 %
||T1||/||T2|| : 5.1840
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 | | 0.769621 |
| 3 1 | 2 2 | 26 | | 0.479616 |
| 3 1 | 4 2 | 28 | | -0.339290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.085582 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.054536 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048542 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045686 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.066552 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.064676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3676 %
Double Excitation Contribution (+/-): 0.0062 % / 3.6262 %
||T1||/||T2|| : 5.1507
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 | | -0.286286 |
| 3 1 | 3 2 | 27 | | 0.919549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.097882 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.059297 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050407 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.046835 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.066478 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.064232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038118
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= 0.254141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091147 2.480245
2 0.201706 5.488706
3 0.254141 6.915541
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 -7.115314183539998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8322 %
||T1||/||T2|| : 7.2983
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 | | -0.585230 |
| 3 1 | 2 2 | 26 | | 0.668682 |
| 3 1 | 3 2 | 27 | | 0.223708 |
| 3 1 | 4 2 | 28 | | -0.341612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047156 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028472 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033005 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution (+/-): 0.0065 % / 3.5811 %
||T1||/||T2|| : 5.1840
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 | | 0.769622 |
| 3 1 | 2 2 | 26 | | 0.479616 |
| 3 1 | 4 2 | 28 | | -0.339290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.085582 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.054536 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048542 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045686 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.066552 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.064676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3676 %
Double Excitation Contribution (+/-): 0.0062 % / 3.6262 %
||T1||/||T2|| : 5.1507
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 | | -0.286286 |
| 3 1 | 3 2 | 27 | | 0.919549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.097882 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.059297 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.050407 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.046835 |
| 3 1 1 1 | 9 5 2 2 | 33 49 | (-) 2337 | -0.066478 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.064232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038118
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= 0.201706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091151 2.480342
2 0.201712 5.488862
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.167743658071839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8321 %
||T1||/||T2|| : 7.2983
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 | | -0.585224 |
| 3 1 | 2 2 | 26 | | 0.668685 |
| 3 1 | 3 2 | 27 | | 0.223709 |
| 3 1 | 4 2 | 28 | | -0.341615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047155 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028471 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033004 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4124 %
Double Excitation Contribution (+/-): 0.0065 % / 3.5811 %
||T1||/||T2|| : 5.1840
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 | | 0.769629 |
| 3 1 | 2 2 | 26 | | 0.479608 |
| 3 1 | 4 2 | 28 | | -0.339286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.085583 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.054536 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048542 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.045686 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | -0.066552 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.064676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091158 2.480542
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.278297394006915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1572 %
Double Excitation Contribution (+/-): 0.0106 % / 1.8321 %
||T1||/||T2|| : 7.2983
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 | | -0.585224 |
| 3 1 | 2 2 | 26 | | 0.668685 |
| 3 1 | 3 2 | 27 | | 0.223709 |
| 3 1 | 4 2 | 28 | | -0.341615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.047155 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028471 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.027772 |
| 3 1 1 1 | 1 2 1 2 | 1 46 | (-) 2161 | 0.033004 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.033019 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.046873 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028262 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027778 |
| 3 1 1 1 | 17 3 2 2 | 41 47 | (-) 2249 | -0.030834 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
*******************************************************************************
--------------------------
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= 0.498773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2544550488 6.9240740968
2 0.3568566117 9.7105623689
3 0.4894961214 13.3198670280
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.115000593504181
@@ 4 2 -7.012599030592187
@@ 4 3 -6.879959520921099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4387 %
Double Excitation Contribution : 15.5613 %
||T1||/||T2|| : 2.3294
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 | | 0.905276 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.175206 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.102633 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103899 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100746 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | 3321 | 0.128381 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.126702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.183781
Printed all double excitations greater than 0.078896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8583 %
Double Excitation Contribution : 95.1417 %
||T1||/||T2|| : 0.2260
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 | | 0.139338 |
| 4 1 | 2 2 | 13 | | 0.099992 |
| 4 1 | 3 2 | 14 | | -0.123339 |
| 4 1 | 4 2 | 15 | | -0.052260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.227311 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.314984 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.217688 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.314984 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.410930 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.257384 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.217688 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.257384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8328
Printed all single excitations greater than 0.044083
Printed all double excitations greater than 0.195081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1708 %
Double Excitation Contribution : 79.8292 %
||T1||/||T2|| : 0.5027
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 | | -0.096351 |
| 4 1 | 2 2 | 13 | | -0.349908 |
| 4 1 | 3 2 | 14 | | 0.255878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.402280 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.259428 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.214792 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.259397 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.265438 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.232654 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.214762 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.232659 |
| 3 2 1 1 | 4 4 2 2 | 28 28 | 1324 | -0.185021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8938
Printed all single excitations greater than 0.089824
Printed all double excitations greater than 0.178694
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= 0.489496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254458 6.924153
2 0.356879 9.711169
3 0.489514 13.320362
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.879941329625350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4392 %
Double Excitation Contribution : 15.5608 %
||T1||/||T2|| : 2.3295
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 | | 0.905280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.175210 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.102635 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103900 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100747 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | 3321 | 0.128383 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.126704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.183782
Printed all double excitations greater than 0.078894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8583 %
Double Excitation Contribution : 95.1417 %
||T1||/||T2|| : 0.2260
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 | | 0.139322 |
| 4 1 | 2 2 | 13 | | 0.100001 |
| 4 1 | 3 2 | 14 | | -0.123347 |
| 4 1 | 4 2 | 15 | | -0.052262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.227303 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.314980 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.217685 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.314979 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.410937 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.257390 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.217685 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.257390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8328
Printed all single excitations greater than 0.044083
Printed all double excitations greater than 0.195081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1704 %
Double Excitation Contribution : 79.8296 %
||T1||/||T2|| : 0.5027
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 | | -0.096347 |
| 4 1 | 2 2 | 13 | | -0.349906 |
| 4 1 | 3 2 | 14 | | 0.255876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.402284 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.259434 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.214796 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.259403 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.265430 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.232649 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.214766 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.232654 |
| 3 2 1 1 | 4 4 2 2 | 28 28 | 1324 | -0.185019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8938
Printed all single excitations greater than 0.089823
Printed all double excitations greater than 0.178695
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= 0.356879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254498 6.925243
2 0.357188 9.719582
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= 0.357188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254498 6.925240
2 0.357187 9.719563
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 -7.012268276363467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4585 %
Double Excitation Contribution : 15.5415 %
||T1||/||T2|| : 2.3312
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 | | 0.905393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.175124 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.102590 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103865 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100730 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | 3321 | 0.128348 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.126695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.183803
Printed all double excitations greater than 0.078846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8666 %
Double Excitation Contribution : 95.1334 %
||T1||/||T2|| : 0.2262
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 | | 0.139143 |
| 4 1 | 2 2 | 13 | | 0.100258 |
| 4 1 | 3 2 | 14 | | -0.123641 |
| 4 1 | 4 2 | 15 | | -0.052319 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.227262 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.314936 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.217659 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.314936 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.410899 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.257366 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.217659 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.257366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8328
Printed all single excitations greater than 0.044121
Printed all double excitations greater than 0.195073
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254527 6.926033
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.114928613934688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4758 %
Double Excitation Contribution : 15.5242 %
||T1||/||T2|| : 2.3327
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 | | 0.905485 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.174985 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.102485 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103819 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100724 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | 3321 | 0.128249 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.126656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.183821
Printed all double excitations greater than 0.078802
*******************************************************************************
--------------------------
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= 0.491759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2561675314 6.9706731189
2 0.3467637810 9.4359224736
3 0.4787875024 13.0284706831
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.113288110900610
@@ 4 2 -7.022691861339887
@@ 4 3 -6.890668139880320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3578 %
Double Excitation Contribution (+/-): 0.0059 % / 3.6363 %
||T1||/||T2|| : 5.1435
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 | | 0.968482 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.095945 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.057057 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055857 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.053288 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | (-) 3321 | -0.070755 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.039833 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.068732 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0198 % / 99.9802 %
||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 | -0.231956 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.325314 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.226860 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.325314 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.433122 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.277390 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.226860 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.277390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8425
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 : 13.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8762 %
Double Excitation Contribution (+/-): 0.0098 % / 98.1140 %
||T1||/||T2|| : 0.1383
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 | | -0.040838 |
| 4 1 | 2 2 | 13 | | -0.126805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.435077 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.421833 |
| 3 2 1 1 | 8 1 2 2 | 32 25 | (-) 1184 | -0.214421 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.435071 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.421827 |
| 3 2 1 1 | 1 8 2 2 | 25 32 | (-) 1513 | 0.214418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.027395
Printed all double excitations greater than 0.198115
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= 0.478788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256169 6.970712
2 0.346797 9.436817
3 0.478820 13.029342
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.890636127146803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3578 %
Double Excitation Contribution (+/-): 0.0059 % / 3.6363 %
||T1||/||T2|| : 5.1435
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 | | 0.968482 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.095945 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.057057 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055857 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.053288 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | (-) 3321 | -0.070755 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.039833 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.068732 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0198 % / 99.9802 %
||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 | -0.231956 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.325314 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.226860 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.325314 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.433122 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.277390 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.226860 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.277390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8425
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 : 13.0293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8761 %
Double Excitation Contribution (+/-): 0.0098 % / 98.1141 %
||T1||/||T2|| : 0.1383
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 | | -0.040832 |
| 4 1 | 2 2 | 13 | | -0.126806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.435077 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.421833 |
| 3 2 1 1 | 8 1 2 2 | 32 25 | (-) 1184 | -0.214421 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.435071 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.421827 |
| 3 2 1 1 | 1 8 2 2 | 25 32 | (-) 1513 | 0.214418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.027394
Printed all double excitations greater than 0.198115
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= 0.346797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256183 6.971105
2 0.347121 9.445644
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= 0.347121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256183 6.971105
2 0.347120 9.445623
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 -7.022335387485132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3578 %
Double Excitation Contribution (+/-): 0.0059 % / 3.6363 %
||T1||/||T2|| : 5.1435
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 | | 0.968482 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.095945 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.057057 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055857 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.053288 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | (-) 3321 | -0.070755 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.039833 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.068732 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0198 % / 99.9802 %
||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 | -0.231908 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.325271 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.226811 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.325271 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.433123 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.277375 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.226811 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.277375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8425
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= 0.256183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256215 6.971965
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 -7.113240620166897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3633 %
Double Excitation Contribution (+/-): 0.0059 % / 3.6308 %
||T1||/||T2|| : 5.1476
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 | | 0.968510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.095827 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.056982 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055815 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.053267 |
| 4 1 1 1 | 5 3 1 2 | 5 47 | (-) 3321 | -0.070691 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.039819 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.068705 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038140
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.2842876898
Total MP2 energy: -7.3536412301
Total CC2 energy: -7.3539037172
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0707556 | 1.92536 | 15529.070 | 97.13 |
| ^1A1 | 2 | 0.1944968 | 5.29253 | 42687.115 | 95.14 |
| ^1A1 | 3 | 0.2049565 | 5.57715 | 44982.746 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0432726 | 1.17751 | 9497.230 | 99.64 |
| ^3A1 | 2 | 0.1814646 | 4.93790 | 39826.886 | 99.15 |
| ^3A1 | 3 | 0.1955671 | 5.32165 | 42922.008 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1301626 | 3.54190 | 28567.392 | 95.47 |
| ^1B1 | 2 | 0.2158263 | 5.87293 | 47368.392 | 94.94 |
| ^1B1 | 3 | 0.2732898 | 7.43659 | 59980.171 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0916908 | 2.49503 | 20123.809 | 99.61 |
| ^3B1 | 2 | 0.2084639 | 5.67259 | 45752.526 | 98.74 |
| ^3B1 | 3 | 0.2631928 | 7.16184 | 57764.144 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1301626 | 3.54190 | 28567.392 | 95.47 |
| ^1B2 | 2 | 0.2158263 | 5.87293 | 47368.392 | 94.94 |
| ^1B2 | 3 | 0.2732898 | 7.43659 | 59980.171 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0916908 | 2.49503 | 20123.809 | 99.61 |
| ^3B2 | 2 | 0.2084639 | 5.67259 | 45752.526 | 98.74 |
| ^3B2 | 3 | 0.2631928 | 7.16184 | 57764.144 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2651382 | 7.21478 | 58191.114 | 94.68 |
| ^1A2 | 2 | 0.5140152 | 13.98707 | 112813.302 | 93.60 |
| ^1A2 | 3 | 0.5450171 | 14.83067 | 119617.417 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2662024 | 7.24374 | 58424.675 | 99.05 |
| ^3A2 | 2 | 0.5151879 | 14.01897 | 113070.662 | 99.10 |
| ^3A2 | 3 | 0.5440581 | 14.80458 | 119406.958 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2831480691
2 ^1A1 -7.1594069080
3 ^1A1 -7.1489472426
1 ^3A1 -7.3106311539
2 ^3A1 -7.1724390695
3 ^3A1 -7.1583366552
1 ^1B1 -7.2237411024
2 ^1B1 -7.1380774430
3 ^1B1 -7.0806139459
1 ^3B1 -7.2622128959
2 ^3B1 -7.1454398666
3 ^3B1 -7.0907109110
1 ^1B2 -7.2237411024
2 ^1B2 -7.1380774430
3 ^1B2 -7.0806139459
1 ^3B2 -7.2622128959
2 ^3B2 -7.1454398666
3 ^3B2 -7.0907109110
1 ^1A2 -7.0887654906
2 ^1A2 -6.8398884873
3 ^1A2 -6.8088866586
1 ^3A2 -7.0877013080
2 ^3A2 -6.8387158672
3 ^3A2 -6.8098455778
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3539037172
Total CCSD energy: -7.3687816922
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0652766 | 1.77627 | 14326.561 | 89.89 |
| ^1A1 | 2 | 0.1889540 | 5.14170 | 41470.612 | 88.33 |
| ^1A1 | 3 | 0.1981066 | 5.39075 | 43479.368 | 88.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0460117 | 1.25204 | 10098.408 | 99.11 |
| ^3A1 | 2 | 0.1767100 | 4.80852 | 38783.359 | 97.09 |
| ^3A1 | 3 | 0.1902760 | 5.17767 | 41760.747 | 96.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1214669 | 3.30528 | 26658.896 | 86.47 |
| ^1B1 | 2 | 0.2103874 | 5.72493 | 46174.695 | 87.50 |
| ^1B1 | 3 | 0.2641728 | 7.18851 | 57979.229 | 86.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0917225 | 2.49590 | 20130.757 | 98.33 |
| ^3B1 | 2 | 0.2030705 | 5.52583 | 44568.826 | 96.67 |
| ^3B1 | 3 | 0.2554909 | 6.95226 | 56073.774 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1214669 | 3.30528 | 26658.896 | 86.47 |
| ^1B2 | 2 | 0.2103874 | 5.72493 | 46174.695 | 87.50 |
| ^1B2 | 3 | 0.2641728 | 7.18851 | 57979.229 | 86.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0917225 | 2.49590 | 20130.757 | 98.33 |
| ^3B2 | 2 | 0.2030705 | 5.52583 | 44568.826 | 96.67 |
| ^3B2 | 3 | 0.2554909 | 6.95226 | 56073.774 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2561396 | 6.96991 | 56216.149 | 85.55 |
| ^1A2 | 2 | 0.3695574 | 10.05617 | 81108.470 | 5.36 |
| ^1A2 | 3 | 0.4987730 | 13.57230 | 109468.023 | 34.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2575698 | 7.00883 | 56530.027 | 96.63 |
| ^3A2 | 2 | 0.3602583 | 9.80313 | 79067.560 | 0.00 |
| ^3A2 | 3 | 0.4917588 | 13.38144 | 107928.581 | 5.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3035050751
2 ^1A1 -7.1798276790
3 ^1A1 -7.1706751123
1 ^3A1 -7.3227699583
2 ^3A1 -7.1920717029
3 ^3A1 -7.1785057255
1 ^1B1 -7.2473148217
2 ^1B1 -7.1583943007
3 ^1B1 -7.1046088843
1 ^3B1 -7.2770592133
2 ^3B1 -7.1657111786
3 ^3B1 -7.1132907772
1 ^1B2 -7.2473148217
2 ^1B2 -7.1583943007
3 ^1B2 -7.1046088843
1 ^3B2 -7.2770592133
2 ^3B2 -7.1657111786
3 ^3B2 -7.1132907772
1 ^1A2 -7.1126420676
2 ^1A2 -6.9992243087
3 ^1A2 -6.8700086770
1 ^3A2 -7.1112119358
2 ^3A2 -7.0085233765
3 ^3A2 -6.8770228900
Total SCF energy: -7.2842876898
Total RSTAR energy: -7.3687816922
Total CC3 energy: -7.3694556423
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0639518 | 1.74022 | 14035.805 | 88.96 |
| ^1A1 | 2 | 0.1875021 | 5.10219 | 41151.944 | 87.51 |
| ^1A1 | 3 | 0.1965638 | 5.34877 | 43140.778 | 87.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0460090 | 1.25197 | 10097.800 | 99.07 |
| ^3A1 | 2 | 0.1755192 | 4.77612 | 38522.006 | 96.84 |
| ^3A1 | 3 | 0.1889267 | 5.14096 | 41464.620 | 96.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1198650 | 3.26169 | 26307.322 | 85.42 |
| ^1B1 | 2 | 0.2089454 | 5.68569 | 45858.215 | 86.57 |
| ^1B1 | 3 | 0.2625950 | 7.14557 | 57632.939 | 85.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0911582 | 2.48054 | 20006.923 | 98.16 |
| ^3B1 | 2 | 0.2017120 | 5.48886 | 44270.663 | 96.41 |
| ^3B1 | 3 | 0.2541415 | 6.91554 | 55777.602 | 96.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1198650 | 3.26169 | 26307.322 | 85.42 |
| ^1B2 | 2 | 0.2089454 | 5.68569 | 45858.215 | 86.57 |
| ^1B2 | 3 | 0.2625950 | 7.14557 | 57632.939 | 85.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0911582 | 2.48054 | 20006.923 | 98.16 |
| ^3B2 | 2 | 0.2017120 | 5.48886 | 44270.663 | 96.41 |
| ^3B2 | 3 | 0.2541415 | 6.91554 | 55777.602 | 96.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2545270 | 6.92603 | 55862.225 | 84.48 |
| ^1A2 | 2 | 0.3571874 | 9.71956 | 78393.565 | 4.87 |
| ^1A2 | 3 | 0.4895143 | 13.32036 | 107435.972 | 20.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2562150 | 6.97197 | 56232.697 | 96.36 |
| ^3A2 | 2 | 0.3471203 | 9.44562 | 76184.089 | 0.00 |
| ^3A2 | 3 | 0.4788195 | 13.02934 | 105088.736 | 1.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3055038082
2 ^1A1 -7.1819535890
3 ^1A1 -7.1728917941
1 ^3A1 -7.3234466784
2 ^3A1 -7.1939364689
3 ^3A1 -7.1805289317
1 ^1B1 -7.2495906631
2 ^1B1 -7.1605102381
3 ^1B1 -7.1068606492
1 ^3B1 -7.2782973940
2 ^3B1 -7.1677436581
3 ^3B1 -7.1153141835
1 ^1B2 -7.2495906631
2 ^1B2 -7.1605102381
3 ^1B2 -7.1068606492
1 ^3B2 -7.2782973940
2 ^3B2 -7.1677436581
3 ^3B2 -7.1153141835
1 ^1A2 -7.1149286139
2 ^1A2 -7.0122682764
3 ^1A2 -6.8799413296
1 ^3A2 -7.1132406202
2 ^3A2 -7.0223353875
3 ^3A2 -6.8906361271
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3866.955 982.885
Date and time (Linux) : Sat Jan 18 07:37:41 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 4 minutes 31 seconds
Total wall time used in DALTON: 16 minutes 24 seconds
Date and time (Linux) : Sat Jan 18 07:37:41 2020
Host name : nazare095.cluster
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