loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8795 lines
379 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare101
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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 -0.20096637 Isotope 1
1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.631736 0.000000 1.000000 0.000000
IC 0.631736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 799984.68 MHz ( 26.684616 cm-1)
@ Nuclear repulsion energy : 1.875000000000 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 0.79613451 2.02357196 6.74990951
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.38 seconds
Total CPU time used in HERMIT: 2.69 seconds
Total wall time used in HERMIT: 0.69 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
-2.546277 -0.531719 -0.157485 -0.068519
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.88 seconds
WALL time used in FORMSUP is 0.32 seconds
@ 1 -7.74229183693 1.09D+00 -7.74D+00 2 0 0 0
Virial theorem: -V/T = 1.876917
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.78240964705 1.92D-01 -4.01D-02 2 0 0 0
Virial theorem: -V/T = 1.910242
@ MULPOP Li 0.26; H -0.26;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.78759687911 5.90D-02 -5.19D-03 2 0 0 0
Virial theorem: -V/T = 1.914030
@ MULPOP Li 0.25; H -0.25;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.78882580085 2.07D-02 -1.23D-03 2 0 0 0
Virial theorem: -V/T = 1.915229
@ MULPOP Li 0.28; H -0.28;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.78908412676 4.39D-03 -2.58D-04 2 0 0 0
Virial theorem: -V/T = 1.915643
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 6 -7.78909858606 5.88D-04 -1.45D-05 2 0 0 0
Virial theorem: -V/T = 1.915702
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 7 -7.78909880278 6.05D-05 -2.17D-07 2 0 0 0
Virial theorem: -V/T = 1.915718
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 8 -7.78909880396 7.23D-06 -1.18D-09 2 0 0 0
Virial theorem: -V/T = 1.915718
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 9 -7.78909880398 1.24D-06 -1.39D-11 2 0 0 0
Virial theorem: -V/T = 1.915718
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 10 -7.78909880398 3.39D-07 -5.13D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.789098803976 3.39D-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 -2.46081534 -0.31575559 0.00154783 0.04908894 0.05952404
0.14718596 0.17211740 0.18224653 0.19076222 0.35661065
0.39063821 0.44466821 0.46366731 0.47342317 0.51020337
0.68763251 0.80427214 0.93147617 1.00422164 1.01781599
1.13530607 1.22900518
2 B1 0.03172858 0.10472906 0.17886512 0.28140201 0.45547977
0.49640723 0.50427160 0.64538603 0.98513756 1.19795995
1.25530505 1.26102242 1.33525611 1.36033412 1.71925869
1.98726649 2.77205468 3.62547552 4.30418207 5.34895583
3 B2 0.03172858 0.10472906 0.17886512 0.28140201 0.45547977
0.49640723 0.50427160 0.64538603 0.98513756 1.19795995
1.25530505 1.26102242 1.33525611 1.36033412 1.71925869
1.98726649 2.77205468 3.62547552 4.30418207 5.34895583
4 A2 0.17211740 0.46366731 0.51020337 1.00422164 1.22900518
1.25536862 1.33529967 1.98212379 3.09403927 6.36435118
8.89835640
E(LUMO) : 0.00154783 au (symmetry 1)
- E(HOMO) : -0.31575559 au (symmetry 1)
------------------------------------------
gap : 0.31730341 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.364 0.443
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.789098803976
@ Nuclear repulsion: 1.875000000000
@ Electronic energy: -9.664098803976
@ Final gradient norm: 0.000000338922
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9907 0.0009 0.0075 -0.0163 0.0459 0.0130 -0.0000
2 Li :s 0.0030 0.3670 0.0605 0.0186 -0.0150 0.0991 -0.0000
3 Li :s 0.0081 -0.0071 12.2650 -15.5511 37.1551 39.2984 -0.0000
4 Li :s 0.0013 0.3772 -20.1268 35.8373 -58.9422 -73.3723 0.0000
5 Li :s 0.0000 0.0095 2.7241 -4.0417 5.4989 4.7400 -0.0000
6 Li :pz 0.0007 0.1561 -0.0472 0.0254 0.0567 0.0070 -0.0000
7 Li :pz -0.0134 0.0831 -0.0061 2.5525 1.1654 -6.0457 0.0000
8 Li :pz -0.0006 0.0500 0.1954 1.4254 1.8694 -1.0304 0.0000
9 Li :pz 0.0001 0.0020 -0.5629 -1.3491 -1.0663 0.6351 -0.0000
10 Li :dxx -0.0012 -0.0035 -0.0211 -0.0299 -0.0554 -0.0083 -0.4128
11 Li :dyy -0.0012 -0.0035 -0.0211 -0.0299 -0.0554 -0.0083 0.4128
12 Li :dzz 0.0001 0.0105 -0.0534 0.1550 -0.1506 -0.5047 0.0000
13 Li :dxx -0.0051 -0.0034 0.2008 -0.4294 0.3134 2.2874 1.8491
14 Li :dyy -0.0051 -0.0034 0.2008 -0.4294 0.3134 2.2874 -1.8491
15 Li :dzz 0.0007 0.0069 0.2369 -0.5239 0.7781 1.4938 -0.0000
16 Li :dxx -0.0001 -0.0311 2.2086 -4.0038 6.5329 8.4009 -0.9125
17 Li :dyy -0.0001 -0.0311 2.2086 -4.0038 6.5329 8.4009 0.9125
18 Li :dzz -0.0009 -0.0280 2.3866 -3.6489 6.8460 9.9064 -0.0000
19 Li :fxxz 0.0007 0.0058 0.0213 -0.0909 0.0240 0.4192 -0.0144
20 Li :fyyz 0.0007 0.0058 0.0213 -0.0909 0.0240 0.4192 0.0144
21 Li :fzzz 0.0007 0.0095 0.0083 -0.0650 0.0058 0.2205 -0.0000
22 Li :fxxz 0.0009 0.0033 0.0270 -0.1924 -0.0069 0.8878 0.0411
23 Li :fyyz 0.0009 0.0033 0.0270 -0.1924 -0.0069 0.8878 -0.0411
24 Li :fzzz 0.0008 0.0034 0.0576 -0.1332 0.0896 0.9515 -0.0000
25 Li :g500 0.0004 0.0000 -0.0072 -0.0005 -0.0109 -0.0576 -0.1406
26 Li :g500 0.0008 0.0000 -0.0144 -0.0010 -0.0218 -0.1153 -0.0000
27 Li :g500 0.0001 -0.0006 -0.0151 0.0246 -0.0473 -0.0974 -0.1411
28 Li :g500 0.0004 0.0000 -0.0072 -0.0005 -0.0109 -0.0576 0.1406
29 Li :g500 0.0001 -0.0006 -0.0151 0.0246 -0.0473 -0.0974 0.1411
30 Li :g500 -0.0003 0.0001 -0.0067 0.0308 -0.0304 -0.0528 0.0000
31 H :s 0.1403 0.9048 -0.1290 0.1286 0.1497 0.1440 0.0000
32 H :s -0.0254 -0.0303 0.0469 -0.0080 0.0807 0.2765 -0.0000
33 H :s -0.0532 -0.1477 0.1009 -1.6151 -0.4298 5.6687 -0.0000
34 H :s -0.0370 -0.0453 -1.5336 -2.9079 -4.8982 -7.5947 0.0000
35 H :pz -0.0117 -0.0054 0.0134 -0.0358 0.0093 0.1562 -0.0000
36 H :pz 0.0233 0.0019 -0.0484 0.1408 -0.0427 -0.6376 0.0000
37 H :pz -0.0033 -0.0226 -0.0363 0.2316 -0.0203 -0.8938 0.0000
41 H :dxx -0.0012 -0.0002 0.0074 0.0080 0.0180 0.0205 0.0016
42 H :dyy -0.0012 -0.0002 0.0074 0.0080 0.0180 0.0205 -0.0016
43 H :dzz -0.0022 0.0034 0.0078 -0.0089 0.0159 0.0627 -0.0000
44 H :fxxz -0.0026 -0.0017 0.0044 -0.0125 0.0033 0.0540 0.0001
45 H :fyyz -0.0026 -0.0017 0.0044 -0.0125 0.0033 0.0540 -0.0001
46 H :fzzz -0.0031 -0.0020 0.0047 -0.0125 0.0037 0.0551 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0706 -0.0427 0.0243 0.1342 0.0248
2 Li :s 0.2694 -0.1200 -0.1151 0.3855 -0.1210
3 Li :s 45.9708 -45.7120 74.9849 -15.1014 34.8149
4 Li :s -85.0571 47.1204-120.6920 54.5915 -52.1501
5 Li :s 5.7717 -2.3491 4.9845 -3.2056 2.6895
6 Li :pz -0.0233 0.0923 -0.0091 0.0452 0.0501
7 Li :pz -0.0652 -4.7109 -14.6870 0.1879 8.3007
8 Li :pz -0.8502 -5.3632 2.3941 3.6378 0.7165
9 Li :pz 0.1365 1.3644 -0.1146 -0.5458 -0.2753
10 Li :dxx 0.0696 0.0915 0.5490 0.0987 0.3200
11 Li :dyy 0.0696 0.0915 0.5490 0.0987 0.3200
12 Li :dzz -0.0248 0.4089 -2.7920 -2.0455 0.3685
13 Li :dxx -0.6005 -0.3912 4.1122 0.7569 -4.0573
14 Li :dyy -0.6005 -0.3912 4.1122 0.7569 -4.0573
15 Li :dzz 0.5116 -1.9015 9.6162 7.9510 -0.0679
16 Li :dxx 10.0428 -5.6566 15.9358 -6.1279 6.6760
17 Li :dyy 10.0428 -5.6566 15.9358 -6.1279 6.6760
18 Li :dzz 8.6679 -7.5624 18.6324 -4.9750 5.0675
19 Li :fxxz -0.0698 -0.0421 1.2073 0.2061 -0.4896
20 Li :fyyz -0.0698 -0.0421 1.2073 0.2061 -0.4896
21 Li :fzzz -0.0012 0.0477 0.5307 -0.0266 -0.2187
22 Li :fxxz -0.2551 -0.0489 2.9895 1.1110 -1.1694
23 Li :fyyz -0.2551 -0.0489 2.9895 1.1110 -1.1694
24 Li :fzzz -0.3027 -0.4022 3.3313 1.2138 -1.2532
25 Li :g500 0.0456 0.0218 0.0292 0.0274 0.1880
26 Li :g500 0.0912 0.0436 0.0584 0.0549 0.3761
27 Li :g500 0.0133 0.1219 -0.5073 -0.5426 0.1420
28 Li :g500 0.0456 0.0218 0.0292 0.0274 0.1880
29 Li :g500 0.0133 0.1219 -0.5073 -0.5426 0.1420
30 Li :g500 -0.0263 0.0870 -0.5820 -0.5945 -0.0195
31 H :s 0.0459 0.2247 -0.2231 0.2767 0.3205
32 H :s -0.0495 -0.2438 0.5403 -0.2244 -0.2854
33 H :s -1.2794 0.9835 19.0569 6.7654 -7.6452
34 H :s 6.7151 22.3685 -42.9925 -31.3102 7.7813
35 H :pz -0.0117 -0.0030 0.2901 -0.0940 -0.1689
36 H :pz 0.0526 0.0096 -1.2449 0.2928 0.6836
37 H :pz 0.0799 -0.0462 -2.7817 -0.5818 0.9896
41 H :dxx -0.0034 -0.0530 0.0204 -0.0549 -0.0156
42 H :dyy -0.0034 -0.0530 0.0204 -0.0549 -0.0156
43 H :dzz 0.0034 -0.0288 0.1245 -0.0557 -0.0438
44 H :fxxz -0.0038 0.0005 0.0971 -0.0365 -0.0580
45 H :fyyz -0.0038 0.0005 0.0971 -0.0365 -0.0580
46 H :fzzz -0.0041 -0.0011 0.1004 -0.0355 -0.0604
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0191 -0.0674 -0.0225 -0.1122 -0.0232 0.0000 0.0365
2 Li :px -0.1702 -0.4235 -0.5204 0.3582 0.9594 -0.0000 -0.0473
3 Li :px -0.5741 -2.2228 -0.3638 2.9713 0.1980 0.0000 0.1517
4 Li :px 1.2783 1.3189 0.1317 -0.9947 -0.0424 0.0000 -0.0446
5 Li :dxz -0.1769 -0.0966 -0.9674 0.4907 1.8586 -0.0000 -1.0651
6 Li :dxz 0.4359 -0.2905 3.8237 -0.1004 -7.7074 0.0000 4.5614
7 Li :dxz -0.1799 0.3066 -1.7983 -0.0098 1.5590 -0.0000 -0.9534
8 Li :fxxx 0.0123 0.0159 0.0335 -0.0495 0.0132 0.0830 0.1180
9 Li :fxyy 0.0123 0.0159 0.0335 -0.0495 0.0132 -0.2491 0.1180
10 Li :fxzz -0.0400 -0.0875 -0.0735 0.2499 -0.0433 -0.0000 -0.2323
11 Li :fxxx 0.0578 0.1373 0.0393 -0.3834 -0.2454 -0.2637 -0.2099
12 Li :fxyy 0.0578 0.1373 0.0393 -0.3834 -0.2454 0.7911 -0.2099
13 Li :fxzz 0.0576 0.1247 0.1221 -0.3952 0.4525 0.0000 0.6794
14 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 0.0070 -0.2936
15 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 -0.0211 -0.2936
16 Li :g500 -0.0515 -0.0129 -0.3177 0.1101 0.6616 -0.0000 -0.3309
17 H :px 0.0048 0.0075 -0.0198 -0.0130 -0.2994 0.0000 -0.3741
18 H :px -0.0153 -0.0394 0.0612 0.0336 1.1240 -0.0000 1.4374
19 H :px 0.2246 0.4421 0.2841 -1.2326 -1.1324 0.0000 -0.4465
21 H :dxz -0.0101 -0.0227 -0.0069 0.0631 -0.0103 -0.0000 -0.0279
22 H :fxxx 0.0015 0.0034 -0.0074 -0.0037 -0.1085 -0.0013 -0.1401
23 H :fxyy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 0.0039 -0.1401
24 H :fxzz 0.0015 0.0030 -0.0071 -0.0034 -0.1119 0.0000 -0.1391
Orbital 8 9 10
1 Li :px 0.3074 0.0226 0.0934
2 Li :px 4.6992 -3.0812 -2.8927
3 Li :px 2.6341 -0.1981 -0.2586
4 Li :px -0.6829 0.0335 0.0542
5 Li :dxz 1.3608 -3.9338 -0.9041
6 Li :dxz -1.3202 12.4665 -0.1205
7 Li :dxz 0.1229 -1.5005 0.0377
8 Li :fxxx -0.1427 0.1535 0.3090
9 Li :fxyy -0.1427 0.1535 0.3090
10 Li :fxzz 0.6168 -0.1964 -0.6673
11 Li :fxxx -0.8958 0.2914 0.2149
12 Li :fxyy -0.8958 0.2914 0.2149
13 Li :fxzz -0.9569 0.2076 0.5158
14 Li :g500 0.1352 -1.1817 0.2673
15 Li :g500 0.1352 -1.1817 0.2673
16 Li :g500 0.3414 -1.3455 -0.3970
17 H :px -0.0014 0.1372 -0.8410
18 H :px 0.0398 -0.5863 3.1650
19 H :px -2.9663 2.1588 0.9562
20 H :dxz -0.0171 -0.0021 -0.0097
21 H :dxz 0.1354 0.0014 0.0044
22 H :fxxx -0.0017 0.0505 -0.3081
23 H :fxyy -0.0017 0.0505 -0.3081
24 H :fxzz -0.0006 0.0502 -0.3075
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0191 -0.0674 -0.0225 -0.1122 -0.0232 -0.0000 0.0365
2 Li :py -0.1702 -0.4235 -0.5204 0.3582 0.9594 0.0000 -0.0473
3 Li :py -0.5741 -2.2228 -0.3638 2.9713 0.1980 0.0000 0.1517
4 Li :py 1.2783 1.3189 0.1317 -0.9947 -0.0424 0.0000 -0.0446
5 Li :dyz -0.1769 -0.0966 -0.9674 0.4907 1.8586 0.0000 -1.0651
6 Li :dyz 0.4359 -0.2905 3.8237 -0.1004 -7.7074 -0.0000 4.5614
7 Li :dyz -0.1799 0.3066 -1.7983 -0.0098 1.5590 -0.0000 -0.9534
8 Li :fxxy 0.0123 0.0159 0.0335 -0.0495 0.0132 -0.2491 0.1180
9 Li :fyyy 0.0123 0.0159 0.0335 -0.0495 0.0132 0.0830 0.1180
10 Li :fyzz -0.0400 -0.0875 -0.0735 0.2499 -0.0433 0.0000 -0.2323
11 Li :fxxy 0.0578 0.1373 0.0393 -0.3834 -0.2454 0.7911 -0.2099
12 Li :fyyy 0.0578 0.1373 0.0393 -0.3834 -0.2454 -0.2637 -0.2099
13 Li :fyzz 0.0576 0.1247 0.1221 -0.3952 0.4525 -0.0000 0.6794
14 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 -0.0211 -0.2936
15 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 0.0070 -0.2936
16 Li :g500 -0.0515 -0.0129 -0.3177 0.1101 0.6616 0.0000 -0.3309
17 H :py 0.0048 0.0075 -0.0198 -0.0130 -0.2994 0.0000 -0.3741
18 H :py -0.0153 -0.0394 0.0612 0.0336 1.1240 -0.0000 1.4374
19 H :py 0.2246 0.4421 0.2841 -1.2326 -1.1324 -0.0000 -0.4465
21 H :dyz -0.0101 -0.0227 -0.0069 0.0631 -0.0103 0.0000 -0.0279
22 H :fxxy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 0.0039 -0.1401
23 H :fyyy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 -0.0013 -0.1401
24 H :fyzz 0.0015 0.0030 -0.0071 -0.0034 -0.1119 0.0000 -0.1391
Orbital 8 9 10
1 Li :py 0.3074 0.0226 0.0934
2 Li :py 4.6992 -3.0812 -2.8927
3 Li :py 2.6341 -0.1981 -0.2586
4 Li :py -0.6829 0.0335 0.0542
5 Li :dyz 1.3608 -3.9338 -0.9041
6 Li :dyz -1.3202 12.4665 -0.1205
7 Li :dyz 0.1229 -1.5005 0.0377
8 Li :fxxy -0.1427 0.1535 0.3090
9 Li :fyyy -0.1427 0.1535 0.3090
10 Li :fyzz 0.6168 -0.1964 -0.6673
11 Li :fxxy -0.8958 0.2914 0.2149
12 Li :fyyy -0.8958 0.2914 0.2149
13 Li :fyzz -0.9569 0.2076 0.5158
14 Li :g500 0.1352 -1.1817 0.2673
15 Li :g500 0.1352 -1.1817 0.2673
16 Li :g500 0.3414 -1.3455 -0.3970
17 H :py -0.0014 0.1372 -0.8410
18 H :py 0.0398 -0.5863 3.1650
19 H :py -2.9663 2.1588 0.9562
20 H :dyz -0.0171 -0.0021 -0.0097
21 H :dyz 0.1354 0.0014 0.0044
22 H :fxxy -0.0017 0.0505 -0.3081
23 H :fyyy -0.0017 0.0505 -0.3081
24 H :fyzz -0.0006 0.0502 -0.3075
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8256 -1.6162 -0.9673 3.0688 0.1132 0.0000 0.3473
2 Li :dxy 3.6981 7.5862 4.3128 -11.4912 0.1912 0.0000 -0.7218
3 Li :dxy -1.8249 -1.5991 -0.8495 1.4355 -0.0172 0.0000 0.0819
4 Li :fxyz -0.0289 0.2302 -0.4398 -0.1676 0.1610 0.0000 1.7321
5 Li :fxyz 0.0822 -0.6885 1.1389 0.0901 0.0000 -0.0000 -1.0659
6 Li :g500 -0.2811 -0.5782 -0.3122 1.0763 -0.1400 0.2887 0.0593
7 Li :g500 -0.2811 -0.5782 -0.3122 1.0763 -0.1400 -0.2887 0.0593
8 Li :g500 -0.2822 -0.5469 -0.3755 1.0680 0.6824 -0.0000 0.1024
9 H :dxy -0.0009 0.0063 -0.0113 -0.0007 0.0370 0.0000 0.0315
10 H :dxy 0.0033 -0.0462 0.0874 0.0261 -0.2632 0.0000 -0.2177
11 H :fxyz 0.0003 0.0044 -0.0068 -0.0070 -0.0015 -0.0000 0.0142
Orbital 8 9 10
1 Li :dxy -0.8003 0.8246 0.0625
2 Li :dxy 9.9391 0.4701 1.7423
3 Li :dxy -0.9588 -0.0330 -0.1616
4 Li :fxyz 0.0089 1.1173 0.1589
5 Li :fxyz -0.0042 -0.4362 -0.1126
6 Li :g500 -1.0988 -0.1189 -0.1963
7 Li :g500 -1.0988 -0.1189 -0.1963
8 Li :g500 -1.1005 0.2375 -0.2373
9 H :dxy 0.0030 0.1647 -0.0927
10 H :dxy -0.0367 -1.7760 -0.1046
11 H :fxyz 0.0158 0.0150 1.0414
Total CPU time used in SIRIUS : 1.45 seconds
Total wall time used in SIRIUS : 0.47 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare101
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4608
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -7.8200582350463872
Iter. 1: Coupled cluster CC2 energy : -7.8200561699597388
Iter. 2: Coupled cluster CC2 energy : -7.8201154095387446
Iter. 3: Coupled cluster CC2 energy : -7.8201173841746074
Iter. 4: Coupled cluster CC2 energy : -7.8201163663876727
Iter. 5: Coupled cluster CC2 energy : -7.8201167592822713
Iter. 6: Coupled cluster CC2 energy : -7.8201167874280113
Iter. 7: Coupled cluster CC2 energy : -7.8201167764638679
Iter. 8: Coupled cluster CC2 energy : -7.8201167777477769
CC2 energy converged to within 0.10D-07 is -7.820116777748
Final 2-norm of the CC vector function: 2.28914381D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7890988040
Total MP2 energy: -7.8200582350
Total CC2 energy: -7.8201167777
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1418560117 3.8600984359
2 0.2355648877 6.4100466644
3 0.2495438616 6.7904338960
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.678260766083140
@@ 1 2 -7.584551890089572
@@ 1 3 -7.570572916119608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5778 %
Double Excitation Contribution : 3.4222 %
||T1||/||T2|| : 5.3123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.801357 |
| 1 1 | 3 1 | 3 | | -0.511552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058005 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.041041 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.076158 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061486 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.056976 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.047140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.036998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4390 %
Double Excitation Contribution : 4.5610 %
||T1||/||T2|| : 4.5744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.230999 |
| 1 1 | 2 1 | 2 | | 0.862148 |
| 1 1 | 3 1 | 3 | | -0.267227 |
| 1 1 | 6 1 | 6 | | 0.226367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084541 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.062413 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.084392 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077489 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.065240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8667 %
Double Excitation Contribution : 4.1333 %
||T1||/||T2|| : 4.8160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.509777 |
| 1 1 | 2 1 | 2 | | 0.371336 |
| 1 1 | 3 1 | 3 | | 0.690471 |
| 1 1 | 7 1 | 7 | | 0.243972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055666 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045899 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066143 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.041490 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.041447 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.060974 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063080 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040661
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1219551634 3.3185688070
2 0.2183450816 5.9414719056
3 0.2453256949 6.6756517397
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.698161614373588
@@ 1 2 -7.601771696153844
@@ 1 3 -7.574791082876912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5285 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4715 %
||T1||/||T2|| : 14.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.758437 |
| 1 1 | 3 1 | 3 | | -0.526712 |
| 1 1 | 7 1 | 7 | | -0.257498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016827 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026319 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.020410 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.014092 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021755 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.016544 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.015305 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2259 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7741 %
||T1||/||T2|| : 11.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.827263 |
| 1 1 | 4 1 | 4 | | 0.322631 |
| 1 1 | 6 1 | 6 | | 0.242240 |
| 1 1 | 7 1 | 7 | | 0.257320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036374 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018270 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025025 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027880 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.028494 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029781 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.018424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8320 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1680 %
||T1||/||T2|| : 9.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.611832 |
| 1 1 | 3 1 | 3 | | 0.703189 |
| 1 1 | 6 1 | 6 | | -0.208990 |
| 1 1 | 7 1 | 7 | | 0.236085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.021982 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050180 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033019 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035916 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.025822 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025499 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030778 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021924 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021615
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1831870851 4.9847741557
2 0.2634560054 7.1690025852
3 0.3130647246 8.5189245032
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.636929692619348
@@ 2 2 -7.556660772354548
@@ 2 3 -7.507052053165188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6529 %
Double Excitation Contribution : 4.3471 %
||T1||/||T2|| : 4.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.723788 |
| 2 1 | 2 1 | 2 | | -0.602148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061821 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046571 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.046618 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066544 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056804 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049280 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048800 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4346 %
Double Excitation Contribution : 4.5654 %
||T1||/||T2|| : 4.5721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.645294 |
| 2 1 | 2 1 | 2 | | 0.672146 |
| 2 1 | 4 1 | 4 | | 0.281815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061339 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058501 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067613 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059359 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052696 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049324 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045780 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054240 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052917 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7057 %
Double Excitation Contribution : 4.2943 %
||T1||/||T2|| : 4.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.951619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062505 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.062541 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.047832 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.081321 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.082582 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068119 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.046957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041445
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1576169469 4.2889752996
2 0.2546989473 6.9307109123
3 0.3046644190 8.2903405599
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.662499830865857
@@ 2 2 -7.565417830466496
@@ 2 3 -7.515452358770652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5013 %
||T1||/||T2|| : 14.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604191 |
| 2 1 | 2 1 | 2 | | 0.653231 |
| 2 1 | 3 1 | 3 | | 0.285520 |
| 2 1 | 4 1 | 4 | | 0.308659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017383 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015627 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021214 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.020025 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018393 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017053 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016030 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1174 %
||T1||/||T2|| : 9.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.782524 |
| 2 1 | 2 1 | 2 | | 0.492529 |
| 2 1 | 4 1 | 4 | | 0.299197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034388 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029009 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027830 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039207 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037235 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1121 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8879 %
||T1||/||T2|| : 10.5654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.377642 |
| 2 1 | 3 1 | 3 | | 0.899271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020117 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031674 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023130 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024791 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033267 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029761 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.030468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018846
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1831870851 4.9847741557
2 0.2634560054 7.1690025852
3 0.3130647246 8.5189245032
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.636929692619344
@@ 3 2 -7.556660772354546
@@ 3 3 -7.507052053165169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6529 %
Double Excitation Contribution : 4.3471 %
||T1||/||T2|| : 4.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.723788 |
| 3 1 | 2 1 | 2 | | -0.602148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061821 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046571 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.046618 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066544 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056804 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049280 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048800 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4346 %
Double Excitation Contribution : 4.5654 %
||T1||/||T2|| : 4.5721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.645294 |
| 3 1 | 2 1 | 2 | | 0.672146 |
| 3 1 | 4 1 | 4 | | 0.281815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061339 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058501 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067613 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059359 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052696 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049324 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045780 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054240 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052917 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7057 %
Double Excitation Contribution : 4.2943 %
||T1||/||T2|| : 4.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.951619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062505 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.062541 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.047832 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.081321 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.082582 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068119 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.046957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041445
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1576169469 4.2889752996
2 0.2546989473 6.9307109123
3 0.3046644190 8.2903405599
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.662499830865856
@@ 3 2 -7.565417830466497
@@ 3 3 -7.515452358770643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5013 %
||T1||/||T2|| : 14.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604191 |
| 3 1 | 2 1 | 2 | | 0.653231 |
| 3 1 | 3 1 | 3 | | 0.285520 |
| 3 1 | 4 1 | 4 | | 0.308659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017383 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015627 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021214 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.020025 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018393 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017053 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016030 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8826 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1174 %
||T1||/||T2|| : 9.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.782524 |
| 3 1 | 2 1 | 2 | | 0.492529 |
| 3 1 | 4 1 | 4 | | 0.299197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034388 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029009 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027830 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039207 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037235 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1121 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8879 %
||T1||/||T2|| : 10.5654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.377642 |
| 3 1 | 3 1 | 3 | | 0.899271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020117 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031674 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023130 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024791 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033267 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029761 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.030468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018846
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3087170842 8.4006191902
2 0.5662820837 15.4093193498
3 0.5895559591 16.0426337175
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.511399693553068
@@ 4 2 -7.253834694084162
@@ 4 3 -7.230560818603718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4463 %
Double Excitation Contribution : 4.5537 %
||T1||/||T2|| : 4.5782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.965322 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076301 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.060623 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.058135 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.088168 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.073995 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0735 %
Double Excitation Contribution : 4.9265 %
||T1||/||T2|| : 4.3930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.809268 |
| 4 1 | 3 1 | 3 | | 0.515118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.047025 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057485 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.047525 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.062820 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056592 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.047963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6277 %
Double Excitation Contribution : 4.3723 %
||T1||/||T2|| : 4.6767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.534345 |
| 4 1 | 3 1 | 3 | | 0.814711 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.042560 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043219 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.047415 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.060457 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.059254 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.051796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041820
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3096332353 8.4255489289
2 0.5658328176 15.3970941995
3 0.5887931960 16.0218778752
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.510483542483595
@@ 4 2 -7.254283960102816
@@ 4 3 -7.231323581797155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0807 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9193 %
||T1||/||T2|| : 10.3815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.982433 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033837 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.028308 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.026441 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.038897 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.036830 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.032607 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.020976 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.019676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1909 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8091 %
||T1||/||T2|| : 11.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.771666 |
| 4 1 | 3 1 | 3 | | 0.602033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024617 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.019455 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.019156 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.028534 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024689 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.022106 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1879 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8121 %
||T1||/||T2|| : 11.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.614267 |
| 4 1 | 3 1 | 3 | | 0.779540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.021275 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024888 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021740 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019447 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022802 |
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.018080 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018294 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.025494 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.024399 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.023512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018023
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.8201167777477769
Iter. 1: Coupled cluster CCSD energy : -7.8253334029431043
Iter. 2: Coupled cluster CCSD energy : -7.8283739220958122
Iter. 3: Coupled cluster CCSD energy : -7.8284642497457808
Iter. 4: Coupled cluster CCSD energy : -7.8285176331412121
Iter. 5: Coupled cluster CCSD energy : -7.8285295123073109
Iter. 6: Coupled cluster CCSD energy : -7.8285290926944349
Iter. 7: Coupled cluster CCSD energy : -7.8285300820645700
Iter. 8: Coupled cluster CCSD energy : -7.8285315520518139
Iter. 9: Coupled cluster CCSD energy : -7.8285314091011626
Iter. 10: Coupled cluster CCSD energy : -7.8285313565870434
Iter. 11: Coupled cluster CCSD energy : -7.8285313388269779
Iter. 12: Coupled cluster CCSD energy : -7.8285313544591348
Iter. 13: Coupled cluster CCSD energy : -7.8285313622376780
CCSD energy converged to within 0.10D-07 is -7.828531362238
Final 2-norm of the CC vector function: 2.31153649D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8201167777
Total CCSD energy: -7.8285313622
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1328671180 3.6154981980
2 0.2276384034 6.1943560555
3 0.2434528219 6.6246882745
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.695664244193505
@@ 1 2 -7.600892958849485
@@ 1 3 -7.585078540308932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2067 %
Double Excitation Contribution : 8.7933 %
||T1||/||T2|| : 3.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.775638 |
| 1 1 | 3 1 | 3 | | -0.500813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.855749 |
| 1 1 | 3 1 | 3 | | -0.222193 |
| 1 1 | 6 1 | 6 | | 0.226394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8294 %
Double Excitation Contribution : 8.1706 %
||T1||/||T2|| : 3.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.523999 |
| 1 1 | 2 1 | 2 | | 0.304387 |
| 1 1 | 3 1 | 3 | | 0.682496 |
| 1 1 | 7 1 | 7 | | 0.240520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060069 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.063304 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078445 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060807 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.075590 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103340 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068828 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.057955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194417597 3.2501756139
2 0.2131908465 5.8012180334
3 0.2396887567 6.5222628480
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.709089602539015
@@ 1 2 -7.615340515763990
@@ 1 3 -7.588842605587260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1953 %
||T1||/||T2|| : 9.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.765716 |
| 1 1 | 3 1 | 3 | | -0.526992 |
| 1 1 | 7 1 | 7 | | -0.240684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1511 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8489 %
||T1||/||T2|| : 7.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.839372 |
| 1 1 | 4 1 | 4 | | 0.313777 |
| 1 1 | 6 1 | 6 | | 0.245176 |
| 1 1 | 7 1 | 7 | | 0.250531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198142
Printed all double excitations greater than 0.027195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7088 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2912 %
||T1||/||T2|| : 6.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.606486 |
| 1 1 | 3 1 | 3 | | 0.700266 |
| 1 1 | 6 1 | 6 | | -0.201092 |
| 1 1 | 7 1 | 7 | | 0.252029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064505 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036172 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.054007 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036992 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.037491 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032290 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.034708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030273
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738925756 4.7318576850
2 0.2568253674 6.9885737474
3 0.3037476153 8.2653930631
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.654638786670369
@@ 2 2 -7.571705994829822
@@ 2 3 -7.524783746926575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.693035 |
| 2 1 | 2 1 | 2 | | -0.592740 |
| 2 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644897 |
| 2 1 | 2 1 | 2 | | 0.641641 |
| 2 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5889 %
Double Excitation Contribution : 9.4111 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061355
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527996679 4.1578904709
2 0.2491315978 6.7792156269
3 0.2964675233 8.0672916813
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.675731694319322
@@ 2 2 -7.579399764425904
@@ 2 3 -7.532063838974016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.611309 |
| 2 1 | 2 1 | 2 | | 0.648890 |
| 2 1 | 3 1 | 3 | | 0.278954 |
| 2 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.766213 |
| 2 1 | 2 1 | 2 | | 0.506284 |
| 2 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7597 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2403 %
||T1||/||T2|| : 6.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.353934 |
| 2 1 | 3 1 | 3 | | 0.901146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029935
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738925756 4.7318576850
2 0.2568253674 6.9885737474
3 0.3037476153 8.2653930631
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.654638786670369
@@ 3 2 -7.571705994829824
@@ 3 3 -7.524783746926566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.693035 |
| 3 1 | 2 1 | 2 | | -0.592740 |
| 3 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644897 |
| 3 1 | 2 1 | 2 | | 0.641641 |
| 3 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5889 %
Double Excitation Contribution : 9.4111 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061355
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527996679 4.1578904709
2 0.2491315978 6.7792156269
3 0.2964675233 8.0672916813
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.675731694319322
@@ 3 2 -7.579399764425904
@@ 3 3 -7.532063838974012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.611309 |
| 3 1 | 2 1 | 2 | | 0.648890 |
| 3 1 | 3 1 | 3 | | 0.278954 |
| 3 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.766213 |
| 3 1 | 2 1 | 2 | | 0.506284 |
| 3 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7597 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2403 %
||T1||/||T2|| : 6.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.353934 |
| 3 1 | 3 1 | 3 | | 0.901146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029935
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3006161267 8.1801809236
2 0.5343469188 14.5403193099
3 0.5735216964 15.6063192338
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.527915235527728
@@ 4 2 -7.294184443399408
@@ 4 3 -7.255009665826752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6578 %
Double Excitation Contribution : 9.3422 %
||T1||/||T2|| : 3.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.939950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190429
Printed all double excitations greater than 0.061130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1279 %
Double Excitation Contribution : 53.8721 %
||T1||/||T2|| : 0.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.422016 |
| 4 1 | 3 1 | 3 | | 0.505433 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8453
Printed all single excitations greater than 0.135835
Printed all double excitations greater than 0.146795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2971 %
Double Excitation Contribution : 22.7029 %
||T1||/||T2|| : 1.8452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.844362 |
| 4 1 | 3 1 | 3 | | 0.233965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095503 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.123223 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.123223 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.132792 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.097052 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.097052 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.100896 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.101405 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.112449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.175838
Printed all double excitations greater than 0.095295
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3006020673 8.1797983470
2 0.5571725295 15.1614357720
3 0.5786266377 15.7452317513
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.527929294959291
@@ 4 2 -7.271358832717308
@@ 4 3 -7.249904724586044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3329 %
||T1||/||T2|| : 6.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.975080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2013 %
||T1||/||T2|| : 6.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.769049 |
| 4 1 | 3 1 | 3 | | 0.593747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6247 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3753 %
||T1||/||T2|| : 6.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.605019 |
| 4 1 | 3 1 | 3 | | 0.776415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030911 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033680 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037315 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031244 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.039252 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034679 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.040457 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.048354 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.040699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030824
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.8285313622376780
Iter. 1: Coupled cluster CC3 energy : -7.8285313605324758
CC3 energy converged to within 0.10D-07 is -7.828531360532
Final 2-norm of the CC vector function: 1.02357970D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8285313622
Total CC3 energy: -7.8285313605
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.243453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1328671210 3.6154982781
2 0.2276384038 6.1943560661
3 0.2434528236 6.6246883205
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.695664239545313
@@ 1 2 -7.600892956757626
@@ 1 3 -7.585078536912802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2067 %
Double Excitation Contribution : 8.7933 %
||T1||/||T2|| : 3.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.775638 |
| 1 1 | 3 1 | 3 | | -0.500813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.855749 |
| 1 1 | 3 1 | 3 | | -0.222193 |
| 1 1 | 6 1 | 6 | | 0.226394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8294 %
Double Excitation Contribution : 8.1706 %
||T1||/||T2|| : 3.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.523999 |
| 1 1 | 2 1 | 2 | | 0.304387 |
| 1 1 | 3 1 | 3 | | 0.682496 |
| 1 1 | 7 1 | 7 | | 0.240520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060069 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.063304 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078445 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060807 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.075590 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103340 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068828 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.057955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
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= 0.243453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132867 3.615498
2 0.227638 6.194356
3 0.243453 6.624688
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 -7.585078536912964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2067 %
Double Excitation Contribution : 8.7933 %
||T1||/||T2|| : 3.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.775638 |
| 1 1 | 3 1 | 3 | | -0.500813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.855749 |
| 1 1 | 3 1 | 3 | | -0.222193 |
| 1 1 | 6 1 | 6 | | 0.226394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8294 %
Double Excitation Contribution : 8.1706 %
||T1||/||T2|| : 3.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.523999 |
| 1 1 | 2 1 | 2 | | 0.304387 |
| 1 1 | 3 1 | 3 | | 0.682496 |
| 1 1 | 7 1 | 7 | | 0.240520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060069 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.063304 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078445 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060807 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.075590 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103340 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068828 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.057955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
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= 0.227638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132867 3.615498
2 0.227638 6.194356
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.600892956757920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2067 %
Double Excitation Contribution : 8.7933 %
||T1||/||T2|| : 3.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.775638 |
| 1 1 | 3 1 | 3 | | -0.500813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.855749 |
| 1 1 | 3 1 | 3 | | -0.222193 |
| 1 1 | 6 1 | 6 | | 0.226394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132867 3.615498
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.695664239545263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2067 %
Double Excitation Contribution : 8.7933 %
||T1||/||T2|| : 3.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.775638 |
| 1 1 | 3 1 | 3 | | -0.500813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059307
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.239689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194417570 3.2501755417
2 0.2131908486 5.8012180916
3 0.2396887593 6.5222629211
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.709089603487452
@@ 1 2 -7.615340511922070
@@ 1 3 -7.588842601197438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1953 %
||T1||/||T2|| : 9.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.765716 |
| 1 1 | 3 1 | 3 | | -0.526992 |
| 1 1 | 7 1 | 7 | | -0.240684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1511 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8489 %
||T1||/||T2|| : 7.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.839372 |
| 1 1 | 4 1 | 4 | | 0.313777 |
| 1 1 | 6 1 | 6 | | 0.245176 |
| 1 1 | 7 1 | 7 | | 0.250531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198142
Printed all double excitations greater than 0.027195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7088 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2912 %
||T1||/||T2|| : 6.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.606486 |
| 1 1 | 3 1 | 3 | | 0.700266 |
| 1 1 | 6 1 | 6 | | -0.201092 |
| 1 1 | 7 1 | 7 | | 0.252029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064505 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036172 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.054007 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036992 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.037491 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032290 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.034708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030273
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= 0.239689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119442 3.250176
2 0.213191 5.801218
3 0.239689 6.522263
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 -7.588842601197582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1953 %
||T1||/||T2|| : 9.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.765716 |
| 1 1 | 3 1 | 3 | | -0.526992 |
| 1 1 | 7 1 | 7 | | -0.240684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1511 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8489 %
||T1||/||T2|| : 7.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.839372 |
| 1 1 | 4 1 | 4 | | 0.313777 |
| 1 1 | 6 1 | 6 | | 0.245176 |
| 1 1 | 7 1 | 7 | | 0.250531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198142
Printed all double excitations greater than 0.027195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7088 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2912 %
||T1||/||T2|| : 6.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.606486 |
| 1 1 | 3 1 | 3 | | 0.700266 |
| 1 1 | 6 1 | 6 | | -0.201092 |
| 1 1 | 7 1 | 7 | | 0.252029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064505 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036172 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.054007 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036992 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.037491 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032290 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.034708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030273
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= 0.213191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119442 3.250176
2 0.213191 5.801218
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.615340511922035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1953 %
||T1||/||T2|| : 9.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.765716 |
| 1 1 | 3 1 | 3 | | -0.526992 |
| 1 1 | 7 1 | 7 | | -0.240684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1511 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8489 %
||T1||/||T2|| : 7.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.839372 |
| 1 1 | 4 1 | 4 | | 0.313777 |
| 1 1 | 6 1 | 6 | | 0.245176 |
| 1 1 | 7 1 | 7 | | 0.250531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198142
Printed all double excitations greater than 0.027195
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119442 3.250176
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.709089603487452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1953 %
||T1||/||T2|| : 9.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.765716 |
| 1 1 | 3 1 | 3 | | -0.526992 |
| 1 1 | 7 1 | 7 | | -0.240684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.303748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738925753 4.7318576768
2 0.2568253670 6.9885737360
3 0.3037476148 8.2653930498
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.654638785268759
@@ 2 2 -7.571705993543101
@@ 2 3 -7.524783745711061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.693035 |
| 2 1 | 2 1 | 2 | | -0.592740 |
| 2 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644897 |
| 2 1 | 2 1 | 2 | | 0.641641 |
| 2 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5889 %
Double Excitation Contribution : 9.4111 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061355
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= 0.303748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173893 4.731858
2 0.256825 6.988574
3 0.303748 8.265393
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 -7.524783745711064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.693035 |
| 2 1 | 2 1 | 2 | | -0.592740 |
| 2 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644897 |
| 2 1 | 2 1 | 2 | | 0.641641 |
| 2 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5889 %
Double Excitation Contribution : 9.4111 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061355
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= 0.256825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173893 4.731858
2 0.256825 6.988574
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.571705993543101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.693035 |
| 2 1 | 2 1 | 2 | | -0.592740 |
| 2 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644897 |
| 2 1 | 2 1 | 2 | | 0.641641 |
| 2 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173893 4.731858
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.654638785268759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.693035 |
| 2 1 | 2 1 | 2 | | -0.592740 |
| 2 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.296468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527996690 4.1578905003
2 0.2491316003 6.7792156955
3 0.2964675258 8.0672917515
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.675731691532619
@@ 2 2 -7.579399760199819
@@ 2 3 -7.532063834689432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.611309 |
| 2 1 | 2 1 | 2 | | 0.648890 |
| 2 1 | 3 1 | 3 | | 0.278954 |
| 2 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.766213 |
| 2 1 | 2 1 | 2 | | 0.506284 |
| 2 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7597 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2403 %
||T1||/||T2|| : 6.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.353934 |
| 2 1 | 3 1 | 3 | | 0.901146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029935
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= 0.296468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152800 4.157891
2 0.249132 6.779216
3 0.296468 8.067292
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 -7.532063834689432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.611309 |
| 2 1 | 2 1 | 2 | | 0.648890 |
| 2 1 | 3 1 | 3 | | 0.278954 |
| 2 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.766213 |
| 2 1 | 2 1 | 2 | | 0.506284 |
| 2 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7597 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2403 %
||T1||/||T2|| : 6.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.353934 |
| 2 1 | 3 1 | 3 | | 0.901146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029935
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= 0.249132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152800 4.157891
2 0.249132 6.779216
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.579399760199819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.611309 |
| 2 1 | 2 1 | 2 | | 0.648890 |
| 2 1 | 3 1 | 3 | | 0.278954 |
| 2 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.766213 |
| 2 1 | 2 1 | 2 | | 0.506284 |
| 2 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152800 4.157891
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.675731691532619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.611309 |
| 2 1 | 2 1 | 2 | | 0.648890 |
| 2 1 | 3 1 | 3 | | 0.278954 |
| 2 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.303748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738925753 4.7318576768
2 0.2568253670 6.9885737360
3 0.3037476148 8.2653930498
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.654638785268759
@@ 3 2 -7.571705993543103
@@ 3 3 -7.524783745711060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.693035 |
| 3 1 | 2 1 | 2 | | -0.592740 |
| 3 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644897 |
| 3 1 | 2 1 | 2 | | 0.641641 |
| 3 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5889 %
Double Excitation Contribution : 9.4111 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061355
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= 0.303748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173893 4.731858
2 0.256825 6.988574
3 0.303748 8.265393
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 -7.524783745711059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.693035 |
| 3 1 | 2 1 | 2 | | -0.592740 |
| 3 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644897 |
| 3 1 | 2 1 | 2 | | 0.641641 |
| 3 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5889 %
Double Excitation Contribution : 9.4111 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061355
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= 0.256825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173893 4.731858
2 0.256825 6.988574
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.571705993543103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.693035 |
| 3 1 | 2 1 | 2 | | -0.592740 |
| 3 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0168 %
Double Excitation Contribution : 8.9832 %
||T1||/||T2|| : 3.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644897 |
| 3 1 | 2 1 | 2 | | 0.641641 |
| 3 1 | 4 1 | 4 | | 0.275191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059944
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173893 4.731858
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.654638785268758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.693035 |
| 3 1 | 2 1 | 2 | | -0.592740 |
| 3 1 | 4 1 | 4 | | -0.191133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.296468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527996690 4.1578905003
2 0.2491316003 6.7792156955
3 0.2964675258 8.0672917515
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.675731691532619
@@ 3 2 -7.579399760199819
@@ 3 3 -7.532063834689431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.611309 |
| 3 1 | 2 1 | 2 | | 0.648890 |
| 3 1 | 3 1 | 3 | | 0.278954 |
| 3 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.766213 |
| 3 1 | 2 1 | 2 | | 0.506284 |
| 3 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7597 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2403 %
||T1||/||T2|| : 6.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.353934 |
| 3 1 | 3 1 | 3 | | 0.901146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029935
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= 0.296468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152800 4.157891
2 0.249132 6.779216
3 0.296468 8.067292
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 -7.532063834689431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.611309 |
| 3 1 | 2 1 | 2 | | 0.648890 |
| 3 1 | 3 1 | 3 | | 0.278954 |
| 3 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.766213 |
| 3 1 | 2 1 | 2 | | 0.506284 |
| 3 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7597 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2403 %
||T1||/||T2|| : 6.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.353934 |
| 3 1 | 3 1 | 3 | | 0.901146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029935
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= 0.249132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152800 4.157891
2 0.249132 6.779216
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.579399760199819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.611309 |
| 3 1 | 2 1 | 2 | | 0.648890 |
| 3 1 | 3 1 | 3 | | 0.278954 |
| 3 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2377 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.766213 |
| 3 1 | 2 1 | 2 | | 0.506284 |
| 3 1 | 4 1 | 4 | | 0.304688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152800 4.157891
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.675731691532619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.611309 |
| 3 1 | 2 1 | 2 | | 0.648890 |
| 3 1 | 3 1 | 3 | | 0.278954 |
| 3 1 | 4 1 | 4 | | 0.296980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.573522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3006161262 8.1801809105
2 0.5343469174 14.5403192705
3 0.5735216958 15.6063192173
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.527915234303808
@@ 4 2 -7.294184443142036
@@ 4 3 -7.255009664728014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6578 %
Double Excitation Contribution : 9.3422 %
||T1||/||T2|| : 3.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.939950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190429
Printed all double excitations greater than 0.061130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1279 %
Double Excitation Contribution : 53.8721 %
||T1||/||T2|| : 0.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.422016 |
| 4 1 | 3 1 | 3 | | 0.505433 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8453
Printed all single excitations greater than 0.135835
Printed all double excitations greater than 0.146795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2971 %
Double Excitation Contribution : 22.7029 %
||T1||/||T2|| : 1.8452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.844362 |
| 4 1 | 3 1 | 3 | | 0.233965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095503 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.123223 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.123223 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.132792 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.097052 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.097052 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.100896 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.101405 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.112449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.175838
Printed all double excitations greater than 0.095295
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= 0.573522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300616 8.180181
2 0.534347 14.540319
3 0.573522 15.606319
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.255009664728012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6578 %
Double Excitation Contribution : 9.3422 %
||T1||/||T2|| : 3.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.939950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190429
Printed all double excitations greater than 0.061130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1279 %
Double Excitation Contribution : 53.8721 %
||T1||/||T2|| : 0.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.422016 |
| 4 1 | 3 1 | 3 | | 0.505433 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8453
Printed all single excitations greater than 0.135835
Printed all double excitations greater than 0.146795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2971 %
Double Excitation Contribution : 22.7029 %
||T1||/||T2|| : 1.8452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.844362 |
| 4 1 | 3 1 | 3 | | 0.233965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095503 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.123223 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.123223 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.132792 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.097052 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.097052 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.100896 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.101405 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.112449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.175838
Printed all double excitations greater than 0.095295
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= 0.534347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300616 8.180181
2 0.534347 14.540319
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.294184443142033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6578 %
Double Excitation Contribution : 9.3422 %
||T1||/||T2|| : 3.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.939950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190429
Printed all double excitations greater than 0.061130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1279 %
Double Excitation Contribution : 53.8721 %
||T1||/||T2|| : 0.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.422016 |
| 4 1 | 3 1 | 3 | | 0.505433 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8453
Printed all single excitations greater than 0.135835
Printed all double excitations greater than 0.146795
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300616 8.180181
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.527915234303808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6578 %
Double Excitation Contribution : 9.3422 %
||T1||/||T2|| : 3.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.939950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190429
Printed all double excitations greater than 0.061130
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.578627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3006020699 8.1797984170
2 0.5571725318 15.1614358352
3 0.5786266402 15.7452318193
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.527929290681311
@@ 4 2 -7.271358828691021
@@ 4 3 -7.249904720379075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3329 %
||T1||/||T2|| : 6.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.975080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2013 %
||T1||/||T2|| : 6.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.769049 |
| 4 1 | 3 1 | 3 | | 0.593747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6247 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3753 %
||T1||/||T2|| : 6.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.605019 |
| 4 1 | 3 1 | 3 | | 0.776415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030911 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033680 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037315 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031244 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.039252 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034679 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.040457 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.048354 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.040699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030824
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= 0.578627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300602 8.179798
2 0.557173 15.161436
3 0.578627 15.745232
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.249904720379074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3329 %
||T1||/||T2|| : 6.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.975080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2013 %
||T1||/||T2|| : 6.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.769049 |
| 4 1 | 3 1 | 3 | | 0.593747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6247 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3753 %
||T1||/||T2|| : 6.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.605019 |
| 4 1 | 3 1 | 3 | | 0.776415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030911 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033680 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037315 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031244 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.039252 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034679 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.040457 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.048354 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.040699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030824
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= 0.557173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300602 8.179798
2 0.557173 15.161436
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.271358828691014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3329 %
||T1||/||T2|| : 6.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.975080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2013 %
||T1||/||T2|| : 6.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.769049 |
| 4 1 | 3 1 | 3 | | 0.593747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029673
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300602 8.179798
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.527929290681310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3329 %
||T1||/||T2|| : 6.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.975080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7890988040
Total MP2 energy: -7.8200582350
Total CC2 energy: -7.8201167777
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1418560 | 3.86010 | 31133.796 | 96.58 |
| ^1A1 | 2 | 0.2355649 | 6.41005 | 51700.516 | 95.44 |
| ^1A1 | 3 | 0.2495439 | 6.79043 | 54768.547 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1219552 | 3.31857 | 26766.064 | 99.53 |
| ^3A1 | 2 | 0.2183451 | 5.94147 | 47921.206 | 99.23 |
| ^3A1 | 3 | 0.2453257 | 6.67565 | 53842.766 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1831871 | 4.98477 | 40204.918 | 95.65 |
| ^1B1 | 2 | 0.2634560 | 7.16900 | 57821.909 | 95.43 |
| ^1B1 | 3 | 0.3130647 | 8.51892 | 68709.764 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1576169 | 4.28898 | 34592.921 | 99.50 |
| ^3B1 | 2 | 0.2546989 | 6.93071 | 55899.957 | 98.88 |
| ^3B1 | 3 | 0.3046644 | 8.29034 | 66866.110 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1831871 | 4.98477 | 40204.918 | 95.65 |
| ^1B2 | 2 | 0.2634560 | 7.16900 | 57821.909 | 95.43 |
| ^1B2 | 3 | 0.3130647 | 8.51892 | 68709.764 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1576169 | 4.28898 | 34592.921 | 99.50 |
| ^3B2 | 2 | 0.2546989 | 6.93071 | 55899.957 | 98.88 |
| ^3B2 | 3 | 0.3046644 | 8.29034 | 66866.110 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3087171 | 8.40062 | 67755.568 | 95.45 |
| ^1A2 | 2 | 0.5662821 | 15.40932 | 124284.550 | 95.07 |
| ^1A2 | 3 | 0.5895560 | 16.04263 | 129392.576 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3096332 | 8.42555 | 67956.640 | 99.08 |
| ^3A2 | 2 | 0.5658328 | 15.39709 | 124185.948 | 99.19 |
| ^3A2 | 3 | 0.5887932 | 16.02188 | 129225.168 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6782607661
2 ^1A1 -7.5845518901
3 ^1A1 -7.5705729161
1 ^3A1 -7.6981616144
2 ^3A1 -7.6017716962
3 ^3A1 -7.5747910829
1 ^1B1 -7.6369296926
2 ^1B1 -7.5566607724
3 ^1B1 -7.5070520532
1 ^3B1 -7.6624998309
2 ^3B1 -7.5654178305
3 ^3B1 -7.5154523588
1 ^1B2 -7.6369296926
2 ^1B2 -7.5566607724
3 ^1B2 -7.5070520532
1 ^3B2 -7.6624998309
2 ^3B2 -7.5654178305
3 ^3B2 -7.5154523588
1 ^1A2 -7.5113996936
2 ^1A2 -7.2538346941
3 ^1A2 -7.2305608186
1 ^3A2 -7.5104835425
2 ^3A2 -7.2542839601
3 ^3A2 -7.2313235818
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8201167777
Total CCSD energy: -7.8285313622
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1328671 | 3.61550 | 29160.961 | 91.21 |
| ^1A1 | 2 | 0.2276384 | 6.19436 | 49960.854 | 90.61 |
| ^1A1 | 3 | 0.2434528 | 6.62469 | 53431.718 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1194418 | 3.25018 | 26214.436 | 98.80 |
| ^3A1 | 2 | 0.2131908 | 5.80122 | 46789.982 | 98.15 |
| ^3A1 | 3 | 0.2396888 | 6.52226 | 52605.601 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 |
| ^1B1 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 |
| ^1B1 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1527997 | 4.15789 | 33535.650 | 98.41 |
| ^3B1 | 2 | 0.2491316 | 6.77922 | 54678.065 | 97.76 |
| ^3B1 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 |
| ^1B2 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 |
| ^1B2 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1527997 | 4.15789 | 33535.650 | 98.41 |
| ^3B2 | 2 | 0.2491316 | 6.77922 | 54678.065 | 97.76 |
| ^3B2 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3006161 | 8.18018 | 65977.613 | 90.66 |
| ^1A2 | 2 | 0.5343469 | 14.54032 | 117275.592 | 46.13 |
| ^1A2 | 3 | 0.5735217 | 15.60632 | 125873.462 | 77.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3006021 | 8.17980 | 65974.527 | 97.67 |
| ^3A2 | 2 | 0.5571725 | 15.16144 | 122285.234 | 97.80 |
| ^3A2 | 3 | 0.5786266 | 15.74523 | 126993.867 | 97.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6956642442
2 ^1A1 -7.6008929588
3 ^1A1 -7.5850785403
1 ^3A1 -7.7090896025
2 ^3A1 -7.6153405158
3 ^3A1 -7.5888426056
1 ^1B1 -7.6546387867
2 ^1B1 -7.5717059948
3 ^1B1 -7.5247837469
1 ^3B1 -7.6757316943
2 ^3B1 -7.5793997644
3 ^3B1 -7.5320638390
1 ^1B2 -7.6546387867
2 ^1B2 -7.5717059948
3 ^1B2 -7.5247837469
1 ^3B2 -7.6757316943
2 ^3B2 -7.5793997644
3 ^3B2 -7.5320638390
1 ^1A2 -7.5279152355
2 ^1A2 -7.2941844434
3 ^1A2 -7.2550096658
1 ^3A2 -7.5279292950
2 ^3A2 -7.2713588327
3 ^3A2 -7.2499047246
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8285313622
Total CC3 energy: -7.8285313605
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1328671 | 3.61550 | 29160.962 | 91.21 |
| ^1A1 | 2 | 0.2276384 | 6.19436 | 49960.854 | 90.61 |
| ^1A1 | 3 | 0.2434528 | 6.62469 | 53431.718 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1194418 | 3.25018 | 26214.435 | 98.80 |
| ^3A1 | 2 | 0.2131908 | 5.80122 | 46789.982 | 98.15 |
| ^3A1 | 3 | 0.2396888 | 6.52226 | 52605.602 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 |
| ^1B1 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 |
| ^1B1 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1527997 | 4.15789 | 33535.651 | 98.41 |
| ^3B1 | 2 | 0.2491316 | 6.77922 | 54678.066 | 97.76 |
| ^3B1 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 |
| ^1B2 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 |
| ^1B2 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1527997 | 4.15789 | 33535.651 | 98.41 |
| ^3B2 | 2 | 0.2491316 | 6.77922 | 54678.066 | 97.76 |
| ^3B2 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3006161 | 8.18018 | 65977.613 | 90.66 |
| ^1A2 | 2 | 0.5343469 | 14.54032 | 117275.592 | 46.13 |
| ^1A2 | 3 | 0.5735217 | 15.60632 | 125873.462 | 77.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3006021 | 8.17980 | 65974.528 | 97.67 |
| ^3A2 | 2 | 0.5571725 | 15.16144 | 122285.235 | 97.80 |
| ^3A2 | 3 | 0.5786266 | 15.74523 | 126993.867 | 97.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6956642395
2 ^1A1 -7.6008929568
3 ^1A1 -7.5850785369
1 ^3A1 -7.7090896035
2 ^3A1 -7.6153405119
3 ^3A1 -7.5888426012
1 ^1B1 -7.6546387853
2 ^1B1 -7.5717059935
3 ^1B1 -7.5247837457
1 ^3B1 -7.6757316915
2 ^3B1 -7.5793997602
3 ^3B1 -7.5320638347
1 ^1B2 -7.6546387853
2 ^1B2 -7.5717059935
3 ^1B2 -7.5247837457
1 ^3B2 -7.6757316915
2 ^3B2 -7.5793997602
3 ^3B2 -7.5320638347
1 ^1A2 -7.5279152343
2 ^1A2 -7.2941844431
3 ^1A2 -7.2550096647
1 ^3A2 -7.5279292907
2 ^3A2 -7.2713588287
3 ^3A2 -7.2499047204
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 813.750 214.212
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare101
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 38 seconds
Total wall time used in DALTON: 3 minutes 35 seconds
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare101
Reference in New Issue View Git Blame Copy Permalink