loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-19.out

8830 lines
382 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 1.900
*******************************************************************
*********** 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 -0.23864757 Isotope 1
1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.890846 0.000000 1.000000 0.000000
IC 0.890846 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 567302.15 MHz ( 18.923163 cm-1)
@ Nuclear repulsion energy : 1.578947368421 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 0.94540974 2.40299171 8.01551754
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 2.39 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
-2.520012 -0.556603 -0.160768 -0.066617
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 -7.85576309928 8.66D-01 -7.86D+00 2 0 0 0
Virial theorem: -V/T = 1.913025
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.88681174641 1.58D-01 -3.10D-02 2 0 0 0
Virial theorem: -V/T = 1.939424
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.89017360341 4.25D-02 -3.36D-03 2 0 0 0
Virial theorem: -V/T = 1.942774
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.89075008623 1.30D-02 -5.76D-04 2 0 0 0
Virial theorem: -V/T = 1.943533
@ MULPOP Li 0.33; H -0.33;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.89084404053 2.87D-03 -9.40D-05 2 0 0 0
Virial theorem: -V/T = 1.943735
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 6 -7.89084959333 4.14D-04 -5.55D-06 2 0 0 0
Virial theorem: -V/T = 1.943783
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 7 -7.89084968925 3.95D-05 -9.59D-08 2 0 0 0
Virial theorem: -V/T = 1.943795
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 8 -7.89084968977 4.22D-06 -5.23D-10 2 0 0 0
Virial theorem: -V/T = 1.943796
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 9 -7.89084968978 6.03D-07 -5.64D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.890849689780 6.03D-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 -2.42585746 -0.32182870 0.00155709 0.04970854 0.06018831
0.14723061 0.17169325 0.18224286 0.19799649 0.35387170
0.38903600 0.44077226 0.46405462 0.48716196 0.51129575
0.67723400 0.79921676 0.91533760 1.00488153 1.00631115
1.09612730 1.22668806
2 B1 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930
0.49566615 0.49868046 0.66291695 0.99328434 1.16616821
1.25460335 1.26021454 1.36074242 1.43275195 1.60811202
1.96991987 2.64647205 3.53132943 4.30301004 5.21368434
3 B2 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930
0.49566615 0.49868046 0.66291695 0.99328434 1.16616821
1.25460335 1.26021454 1.36074242 1.43275195 1.60811202
1.96991987 2.64647205 3.53132943 4.30301004 5.21368434
4 A2 0.17169325 0.46405462 0.51129575 1.00488153 1.22668806
1.25435063 1.34631185 1.98722432 3.00096209 6.36504940
8.85353469
E(LUMO) : 0.00155709 au (symmetry 1)
- E(HOMO) : -0.32182870 au (symmetry 1)
------------------------------------------
gap : 0.32338579 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.329 0.428
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.890849689780
@ Nuclear repulsion: 1.578947368421
@ Electronic energy: -9.469797058201
@ Final gradient norm: 0.000000602890
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 0.9947 -0.0131 0.0100 -0.0253 0.0487 0.0325 0.0000
2 Li :s 0.0051 0.2940 0.0718 0.0029 -0.0159 0.1135 0.0000
3 Li :s -0.0038 0.0204 11.4400 -18.4649 33.7291 34.9020 0.0000
4 Li :s -0.0367 0.3581 -19.2108 38.4274 -54.7558 -65.4227 -0.0000
5 Li :s 0.0014 0.0102 2.6908 -4.2772 5.2206 4.4079 0.0000
6 Li :pz -0.0132 0.1295 -0.0409 0.0145 0.0506 0.0091 0.0000
7 Li :pz -0.0313 0.0848 0.2024 2.3969 1.8121 -4.9226 -0.0000
8 Li :pz -0.0010 0.0470 0.1459 1.2697 1.7818 -1.1501 -0.0000
9 Li :pz 0.0002 0.0026 -0.5592 -1.2880 -1.1047 0.6432 0.0000
10 Li :dxx 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 0.4120
11 Li :dyy 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 -0.4120
12 Li :dzz -0.0045 0.0112 -0.0057 0.2557 0.0223 -0.4274 -0.0000
13 Li :dxx 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 -1.8473
14 Li :dyy 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 1.8473
15 Li :dzz 0.0064 0.0025 0.0626 -0.6848 0.2350 0.5352 0.0000
16 Li :dxx 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 0.9120
17 Li :dyy 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 -0.9120
18 Li :dzz 0.0051 -0.0263 2.2223 -3.9756 6.2172 8.7170 0.0000
19 Li :fxxz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 0.0143
20 Li :fyyz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 -0.0143
21 Li :fzzz 0.0004 0.0093 -0.0038 -0.0437 -0.0206 0.0960 0.0000
22 Li :fxxz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 -0.0409
23 Li :fyyz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 0.0409
24 Li :fzzz 0.0025 0.0024 0.0021 -0.1699 -0.0794 0.6820 0.0000
25 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 0.1405
26 Li :g500 0.0007 0.0005 -0.0146 -0.0008 -0.0221 -0.1183 -0.0000
27 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 0.1411
28 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 -0.1405
29 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 -0.1411
30 Li :g500 -0.0006 0.0007 0.0028 0.0516 0.0048 -0.0314 -0.0000
31 H :s 0.0710 0.8750 -0.1206 0.1082 0.1272 0.1465 0.0000
32 H :s -0.0074 -0.0307 0.0224 0.0221 0.0436 0.0593 0.0000
33 H :s 0.0023 -0.1527 -0.1341 -1.6992 -1.1894 4.4882 0.0000
34 H :s -0.0214 -0.0234 -0.6749 -1.5208 -2.2657 -3.8336 -0.0000
35 H :pz -0.0036 -0.0017 0.0129 -0.0141 0.0154 0.1363 0.0000
36 H :pz 0.0022 -0.0100 -0.0454 0.0591 -0.0579 -0.5443 -0.0000
37 H :pz -0.0093 -0.0196 0.0372 0.3447 0.2415 -0.8166 -0.0000
41 H :dxx -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 -0.0017
42 H :dyy -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 0.0017
43 H :dzz 0.0008 0.0061 0.0019 -0.0107 0.0008 0.0469 0.0000
44 H :fxxz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 -0.0001
45 H :fyyz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 0.0001
46 H :fzzz -0.0008 -0.0007 0.0048 -0.0045 0.0064 0.0481 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0683 -0.0431 -0.1059 0.0992 0.0030
2 Li :s 0.2756 -0.1198 -0.0686 0.3507 0.1808
3 Li :s 52.5852 -31.2091 -52.3429 -39.8749 -38.4390
4 Li :s -91.7425 31.4639 90.0829 79.8826 58.9669
5 Li :s 6.1219 -1.5551 -3.7427 -4.2345 -2.8790
6 Li :pz -0.0217 0.0883 -0.0281 0.0196 -0.0353
7 Li :pz 0.6851 -5.6627 14.6108 -1.6693 -6.2178
8 Li :pz -0.3576 -5.0387 -2.1098 2.4877 -0.9824
9 Li :pz 0.0168 1.3260 0.0705 -0.3774 0.2940
10 Li :dxx 0.0498 0.1505 -0.3621 0.1015 -0.4278
11 Li :dyy 0.0498 0.1505 -0.3621 0.1015 -0.4278
12 Li :dzz -0.0537 -0.1119 2.9126 -1.6609 -0.0870
13 Li :dxx -0.4886 0.0055 -2.9319 0.2887 3.3870
14 Li :dyy -0.4886 0.0055 -2.9319 0.2887 3.3870
15 Li :dzz 0.7799 -0.1999 -7.6195 6.0621 -1.5348
16 Li :dxx 10.8437 -3.6097 -11.8036 -9.4769 -7.7019
17 Li :dyy 10.8437 -3.6097 -11.8036 -9.4769 -7.7019
18 Li :dzz 9.6765 -5.4235 -14.3509 -8.8777 -6.3320
19 Li :fxxz -0.0753 0.1093 -1.0533 0.1891 0.3312
20 Li :fyyz -0.0753 0.1093 -1.0533 0.1891 0.3312
21 Li :fzzz -0.0015 0.0985 -0.2164 -0.0269 0.0850
22 Li :fxxz -0.2274 0.3499 -2.5335 0.7274 0.7556
23 Li :fyyz -0.2274 0.3499 -2.5335 0.7274 0.7556
24 Li :fzzz -0.2478 0.0484 -2.7608 0.7845 0.8073
25 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937
26 Li :g500 0.0817 0.0550 -0.0482 0.0489 -0.3874
27 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725
28 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937
29 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725
30 Li :g500 -0.0345 -0.0257 0.5979 -0.4888 0.0922
31 H :s 0.0310 0.2537 0.1993 0.2619 -0.2692
32 H :s -0.0159 -0.1715 -0.0653 -0.1343 0.0792
33 H :s -1.3514 2.8820 -17.1611 4.7840 5.1233
34 H :s 3.3293 13.0279 28.7169 -15.7840 -2.0404
35 H :pz -0.0323 -0.0612 -0.3014 -0.0540 0.1410
36 H :pz 0.1269 0.2139 1.2458 0.1636 -0.5634
37 H :pz 0.1789 -0.7097 3.0051 -0.7405 -0.9247
40 H :dzz 0.0003 -0.0018 0.0106 0.0015 -0.0049
41 H :dxx 0.0034 -0.0391 0.0539 -0.0289 -0.0108
42 H :dyy 0.0034 -0.0391 0.0539 -0.0289 -0.0108
43 H :dzz -0.0039 0.0031 -0.1133 -0.0119 0.0408
44 H :fxxz -0.0115 -0.0223 -0.1060 -0.0195 0.0496
45 H :fyyz -0.0115 -0.0223 -0.1060 -0.0195 0.0496
46 H :fzzz -0.0111 -0.0237 -0.1048 -0.0213 0.0505
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0174 -0.0671 0.0250 0.1046 -0.0176 0.0000 -0.0387
2 Li :px 0.1121 0.1521 0.0513 1.2487 0.2870 -0.0000 -0.5076
3 Li :px -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361
4 Li :px 1.2653 1.3070 -0.1234 0.9694 -0.0360 0.0000 0.0390
5 Li :dxz -0.1002 0.0632 0.8297 -0.0479 1.6486 0.0000 0.9533
6 Li :dxz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 0.0000 -4.7899
7 Li :dxz -0.1738 0.3293 1.7811 0.0507 1.5136 -0.0000 0.9956
8 Li :fxxx -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695
9 Li :fxyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695
10 Li :fxzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570
11 Li :fxxx 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461
12 Li :fxyy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461
13 Li :fxzz 0.0312 0.0699 -0.0826 0.2561 0.5446 0.0000 -0.6529
14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138
15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138
16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 0.0000 0.3076
17 H :px -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657
18 H :px 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987
19 H :px 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539
21 H :dxz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218
22 H :fxxx -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376
23 H :fxyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376
24 H :fxzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361
Orbital 8 9 10
1 Li :px 0.3248 0.0270 0.0152
2 Li :px 0.7728 0.5211 2.6981
3 Li :px 2.3938 0.0697 0.1386
4 Li :px -0.6418 -0.0127 -0.0284
5 Li :dxz 0.2632 3.2517 0.7201
6 Li :dxz -0.2099 -11.8107 -1.0206
7 Li :dxz 0.0465 1.4671 0.0735
8 Li :fxxx 0.1023 -0.0147 0.0218
9 Li :fxyy 0.1023 -0.0147 0.0218
10 Li :fxzz 0.3506 0.0077 -0.0726
11 Li :fxxx -0.5548 -0.0659 -0.3327
12 Li :fxyy -0.5548 -0.0659 -0.3327
13 Li :fxzz -0.5997 -0.0077 0.2387
14 Li :g500 0.0050 1.0915 0.3658
15 Li :g500 0.0050 1.0915 0.3658
16 Li :g500 0.0841 1.1712 0.1109
17 H :px 0.0700 0.0280 -1.1551
18 H :px -0.2368 -0.0402 4.3215
19 H :px -0.6674 -0.4369 -3.5488
20 H :dxz -0.0103 0.0033 -0.0134
21 H :dxz 0.0548 -0.0409 0.0786
22 H :fxxx 0.0250 0.0092 -0.4231
23 H :fxyy 0.0250 0.0092 -0.4231
24 H :fxzz 0.0291 0.0134 -0.4278
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0174 -0.0671 0.0250 0.1046 -0.0176 -0.0000 -0.0387
2 Li :py 0.1121 0.1521 0.0513 1.2487 0.2870 0.0000 -0.5076
3 Li :py -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361
4 Li :py 1.2653 1.3070 -0.1234 0.9694 -0.0360 -0.0000 0.0390
5 Li :dyz -0.1002 0.0632 0.8297 -0.0479 1.6486 -0.0000 0.9533
6 Li :dyz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 -0.0000 -4.7899
7 Li :dyz -0.1738 0.3293 1.7811 0.0507 1.5136 0.0000 0.9956
8 Li :fxxy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695
9 Li :fyyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695
10 Li :fyzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570
11 Li :fxxy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461
12 Li :fyyy 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461
13 Li :fyzz 0.0312 0.0699 -0.0826 0.2561 0.5446 -0.0000 -0.6529
14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138
15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138
16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 -0.0000 0.3076
17 H :py -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657
18 H :py 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987
19 H :py 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539
21 H :dyz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218
22 H :fxxy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376
23 H :fyyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376
24 H :fyzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361
Orbital 8 9 10
1 Li :py 0.3248 0.0270 0.0152
2 Li :py 0.7728 0.5211 2.6981
3 Li :py 2.3938 0.0697 0.1386
4 Li :py -0.6418 -0.0127 -0.0284
5 Li :dyz 0.2632 3.2517 0.7201
6 Li :dyz -0.2099 -11.8107 -1.0206
7 Li :dyz 0.0465 1.4671 0.0735
8 Li :fxxy 0.1023 -0.0147 0.0218
9 Li :fyyy 0.1023 -0.0147 0.0218
10 Li :fyzz 0.3506 0.0077 -0.0726
11 Li :fxxy -0.5548 -0.0659 -0.3327
12 Li :fyyy -0.5548 -0.0659 -0.3327
13 Li :fyzz -0.5997 -0.0077 0.2387
14 Li :g500 0.0050 1.0915 0.3658
15 Li :g500 0.0050 1.0915 0.3658
16 Li :g500 0.0841 1.1712 0.1109
17 H :py 0.0700 0.0280 -1.1551
18 H :py -0.2368 -0.0402 4.3215
19 H :py -0.6674 -0.4369 -3.5488
20 H :dyz -0.0103 0.0033 -0.0134
21 H :dyz 0.0548 -0.0409 0.0786
22 H :fxxy 0.0250 0.0092 -0.4231
23 H :fyyy 0.0250 0.0092 -0.4231
24 H :fyzz 0.0291 0.0134 -0.4278
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8240 -1.6498 -0.9151 3.0784 0.0468 0.0000 0.3012
2 Li :dxy 3.6946 7.6692 4.1770 -11.4883 0.1921 -0.0000 -0.8256
3 Li :dxy -1.8241 -1.6188 -0.8144 1.4350 -0.0229 0.0000 0.0885
4 Li :fxyz -0.0287 0.2012 -0.4162 -0.1480 0.0532 -0.0000 1.6911
5 Li :fxyz 0.0817 -0.6494 1.1406 0.0827 0.0635 0.0000 -1.0484
6 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 0.2887 0.0681
7 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 -0.2887 0.0681
8 Li :g500 -0.2823 -0.5574 -0.3623 1.0771 0.6893 0.0000 0.1476
9 H :dxy -0.0009 0.0034 -0.0078 0.0012 0.0339 -0.0000 0.0238
10 H :dxy 0.0034 -0.0269 0.0627 0.0076 -0.2380 0.0000 -0.1626
11 H :fxyz 0.0002 0.0054 -0.0080 -0.0055 0.0067 -0.0000 0.0185
Orbital 8 9 10
1 Li :dxy -0.8122 0.6234 -0.0934
2 Li :dxy 9.8967 -0.1011 -1.1833
3 Li :dxy -0.9548 0.0105 0.1073
4 Li :fxyz -0.0033 0.9830 -0.2290
5 Li :fxyz -0.0030 -0.3417 0.1516
6 Li :g500 -1.0934 -0.0493 0.1390
7 Li :g500 -1.0934 -0.0493 0.1390
8 Li :g500 -1.0988 0.3462 0.1435
9 H :dxy -0.0013 0.1646 0.0831
10 H :dxy 0.0041 -1.6436 0.1062
11 H :fxyz 0.0123 0.0046 -1.0299
Total CPU time used in SIRIUS : 1.42 seconds
Total wall time used in SIRIUS : 0.45 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 -2.4259
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 : -7.9214440023356536
Iter. 1: Coupled cluster CC2 energy : -7.9214417859320561
Iter. 2: Coupled cluster CC2 energy : -7.9214995598814175
Iter. 3: Coupled cluster CC2 energy : -7.9215014565585777
Iter. 4: Coupled cluster CC2 energy : -7.9215004490633953
Iter. 5: Coupled cluster CC2 energy : -7.9215006981362395
Iter. 6: Coupled cluster CC2 energy : -7.9215007395880210
Iter. 7: Coupled cluster CC2 energy : -7.9215007311107595
CC2 energy converged to within 0.10D-07 is -7.921500731111
Final 2-norm of the CC vector function: 1.60000424D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8908496898
Total MP2 energy: -7.9214440023
Total CC2 energy: -7.9215007311
+--------------------------------------------+
! 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 0.1544465767 4.2027051381
2 0.2420484177 6.5864724905
3 0.2584811827 7.0336307726
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.767054154424541
@@ 1 2 -7.679452313447150
@@ 1 3 -7.663019548444728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4370 %
Double Excitation Contribution : 3.5630 %
||T1||/||T2|| : 5.2025
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 | | 0.813629 |
| 1 1 | 3 1 | 3 | | -0.497620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060599 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.038459 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.082216 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061261 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.060161 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.046906 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.038489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6498 %
Double Excitation Contribution : 4.3502 %
||T1||/||T2|| : 4.6891
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 | | -0.204260 |
| 1 1 | 2 1 | 2 | | 0.887628 |
| 1 1 | 3 1 | 3 | | -0.208555 |
| 1 1 | 6 1 | 6 | | 0.219776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081362 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060303 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.081169 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082110 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.064134 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.042443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9849 %
Double Excitation Contribution : 4.0151 %
||T1||/||T2|| : 4.8894
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 | | 0.502443 |
| 1 1 | 2 1 | 2 | | 0.307523 |
| 1 1 | 3 1 | 3 | | 0.731934 |
| 1 1 | 7 1 | 7 | | 0.211766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050978 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.051890 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.043845 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.063458 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.047439 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062370 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.067618 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040075
--------------------------
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 0.1356972212 3.6925092236
2 0.2254314896 6.1343028772
3 0.2541074753 6.9146161408
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.785803509862914
@@ 1 2 -7.696069241487201
@@ 1 3 -7.667393255818545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5133 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4867 %
||T1||/||T2|| : 14.2987
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 | | 0.770614 |
| 1 1 | 3 1 | 3 | | -0.521656 |
| 1 1 | 7 1 | 7 | | -0.228160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016977 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026183 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022373 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021981 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.017759 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.017021 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2497 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7503 %
||T1||/||T2|| : 11.5014
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 | | 0.840941 |
| 1 1 | 4 1 | 4 | | 0.302380 |
| 1 1 | 6 1 | 6 | | 0.233239 |
| 1 1 | 7 1 | 7 | | 0.268514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035283 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025568 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027487 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029901 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028928 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.020259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8666 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1334 %
||T1||/||T2|| : 9.3397
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 | | 0.600018 |
| 1 1 | 3 1 | 3 | | 0.714944 |
| 1 1 | 6 1 | 6 | | -0.228194 |
| 1 1 | 7 1 | 7 | | 0.206565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051370 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031716 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035114 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.024146 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024951 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029295 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023435 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021292
*******************************************************************************
--------------------------
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 0.1924417317 5.2366059001
2 0.2717590666 7.3949403745
3 0.3197083919 8.6997078868
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.729058999380545
@@ 2 2 -7.649741664485409
@@ 2 3 -7.601792339224026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6764 %
Double Excitation Contribution : 4.3236 %
||T1||/||T2|| : 4.7041
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 | | 0.739075 |
| 2 1 | 2 1 | 2 | | -0.585288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062440 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045068 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.050026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065876 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058975 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048986 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047850 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5656 %
Double Excitation Contribution : 4.4344 %
||T1||/||T2|| : 4.6423
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 | | 0.628615 |
| 2 1 | 2 1 | 2 | | 0.692870 |
| 2 1 | 4 1 | 4 | | -0.268867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058083 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.054201 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061902 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059550 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049141 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.051115 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.049394 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055004 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054929 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8566 %
Double Excitation Contribution : 4.1434 %
||T1||/||T2|| : 4.8098
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 | | 0.948963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060711 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.058773 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.050280 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.077082 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084073 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.065104 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.049325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
*******************************************************************************
--------------------------
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 0.1693257121 4.6075870085
2 0.2632089131 7.1622788618
3 0.3105942885 8.4517005171
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.752175019011982
@@ 2 2 -7.658291818010808
@@ 2 3 -7.610906442636317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4825 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5175 %
||T1||/||T2|| : 13.8649
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 | | -0.626180 |
| 2 1 | 2 1 | 2 | | 0.638385 |
| 2 1 | 3 1 | 3 | | -0.303448 |
| 2 1 | 4 1 | 4 | | -0.279040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018287 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015478 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015437 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021296 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021665 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018503 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016145 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016502 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9307 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0693 %
||T1||/||T2|| : 9.6186
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 | | 0.765551 |
| 2 1 | 2 1 | 2 | | 0.518657 |
| 2 1 | 4 1 | 4 | | -0.284444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033124 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026671 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028634 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036727 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037097 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1420 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8580 %
||T1||/||T2|| : 10.7496
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 | | 0.396322 |
| 2 1 | 3 1 | 3 | | 0.889650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019973 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019398 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030851 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021121 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025687 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031228 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029632 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018525
*******************************************************************************
--------------------------
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 0.1924417317 5.2366059001
2 0.2717590666 7.3949403745
3 0.3197083919 8.6997078868
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.729058999380539
@@ 3 2 -7.649741664485402
@@ 3 3 -7.601792339224041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6764 %
Double Excitation Contribution : 4.3236 %
||T1||/||T2|| : 4.7041
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 | | 0.739075 |
| 3 1 | 2 1 | 2 | | -0.585288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062440 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045068 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.050026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065876 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058975 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048986 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047850 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5656 %
Double Excitation Contribution : 4.4344 %
||T1||/||T2|| : 4.6423
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 | | 0.628615 |
| 3 1 | 2 1 | 2 | | 0.692870 |
| 3 1 | 4 1 | 4 | | -0.268867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058083 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.054201 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061902 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059550 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049141 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.051115 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.049394 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055004 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054929 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8566 %
Double Excitation Contribution : 4.1434 %
||T1||/||T2|| : 4.8098
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 | | 0.948963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060711 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.058773 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.050280 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.077082 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084073 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.065104 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.049325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
*******************************************************************************
--------------------------
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 0.1693257121 4.6075870085
2 0.2632089131 7.1622788618
3 0.3105942885 8.4517005171
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.752175019011982
@@ 3 2 -7.658291818010804
@@ 3 3 -7.610906442636329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4825 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5175 %
||T1||/||T2|| : 13.8649
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 | | -0.626180 |
| 3 1 | 2 1 | 2 | | 0.638385 |
| 3 1 | 3 1 | 3 | | -0.303448 |
| 3 1 | 4 1 | 4 | | -0.279040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018287 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015478 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015437 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021296 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021665 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018503 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016145 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016502 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9307 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0693 %
||T1||/||T2|| : 9.6186
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 | | 0.765551 |
| 3 1 | 2 1 | 2 | | 0.518657 |
| 3 1 | 4 1 | 4 | | -0.284444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033124 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026671 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028634 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036727 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037097 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1420 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8580 %
||T1||/||T2|| : 10.7496
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 | | 0.396322 |
| 3 1 | 3 1 | 3 | | 0.889650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019973 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019398 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030851 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021121 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025687 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031228 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029632 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018525
*******************************************************************************
--------------------------
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 0.3162306021 8.6050724121
2 0.5753099461 15.6549799842
3 0.5981535449 16.2765859279
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605270129030933
@@ 4 2 -7.346190784973342
@@ 4 3 -7.323347186171426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5933 %
Double Excitation Contribution : 4.4067 %
||T1||/||T2|| : 4.6575
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 | | 0.966418 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075285 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.057020 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.061237 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.084932 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.075118 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.064245 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043684 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.042733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1891 %
Double Excitation Contribution : 4.8109 %
||T1||/||T2|| : 4.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.795382 |
| 4 1 | 3 1 | 3 | | 0.538363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044664 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056392 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.049446 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.060316 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056154 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.045573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7598 %
Double Excitation Contribution : 4.2402 %
||T1||/||T2|| : 4.7522
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 | | -0.556121 |
| 4 1 | 3 1 | 3 | | 0.801079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.044545 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043436 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.041387 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.045834 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.057038 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058722 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.048703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041184
*******************************************************************************
--------------------------
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 0.3170854822 8.6283348827
2 0.5747467116 15.6396535917
3 0.5972903629 16.2530975485
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.604415248941391
@@ 4 2 -7.346754019551455
@@ 4 3 -7.324210368256310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1059 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8941 %
||T1||/||T2|| : 10.5283
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 | | 0.982951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033520 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.026621 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.028052 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.037331 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037491 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.031266 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.021973 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.021283 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.020318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2164 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7836 %
||T1||/||T2|| : 11.2527
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 | | 0.749434 |
| 4 1 | 3 1 | 3 | | 0.630678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.023959 |
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.017804 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.019953 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.026826 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024534 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.020736 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018899 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.018323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2019 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7981 %
||T1||/||T2|| : 11.1487
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 | | -0.641928 |
| 4 1 | 3 1 | 3 | | 0.757282 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.022358 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018721 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025056 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.023227 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019526 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021899 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018752 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.023659 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023895 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.021563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
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 : -7.9215007311107595
Iter. 1: Coupled cluster CCSD energy : -7.9264862016884967
Iter. 2: Coupled cluster CCSD energy : -7.9292524134807723
Iter. 3: Coupled cluster CCSD energy : -7.9293237310865026
Iter. 4: Coupled cluster CCSD energy : -7.9293606045127198
Iter. 5: Coupled cluster CCSD energy : -7.9293683071990131
Iter. 6: Coupled cluster CCSD energy : -7.9293678991063254
Iter. 7: Coupled cluster CCSD energy : -7.9293684136315372
Iter. 8: Coupled cluster CCSD energy : -7.9293695028786058
Iter. 9: Coupled cluster CCSD energy : -7.9293694227633091
Iter. 10: Coupled cluster CCSD energy : -7.9293693910409120
Iter. 11: Coupled cluster CCSD energy : -7.9293693848833460
CCSD energy converged to within 0.10D-07 is -7.929369384883
Final 2-norm of the CC vector function: 1.43810163D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9215007311
Total CCSD energy: -7.9293693849
+--------------------------------------------+
! 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 0.1454374907 3.9575554384
2 0.2344201952 6.3788979982
3 0.2525126620 6.8712190629
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.783931894166768
@@ 1 2 -7.694949189681871
@@ 1 3 -7.676856722908866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4888 %
Double Excitation Contribution : 8.5112 %
||T1||/||T2|| : 3.2786
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 | | 0.787802 |
| 1 1 | 3 1 | 3 | | -0.490398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2427 %
Double Excitation Contribution : 8.7573 %
||T1||/||T2|| : 3.2279
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 | | 0.874980 |
| 1 1 | 6 1 | 6 | | 0.219511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2748 %
Double Excitation Contribution : 7.7252 %
||T1||/||T2|| : 3.4561
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 | | 0.515753 |
| 1 1 | 2 1 | 2 | | 0.257471 |
| 1 1 | 3 1 | 3 | | 0.715496 |
| 1 1 | 7 1 | 7 | | 0.209275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055768 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.058257 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.072635 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.063612 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077114 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103632 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066551 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.061406 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.056876 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.056521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192120
Printed all double excitations greater than 0.055589
--------------------------
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 0.1326046141 3.6083551033
2 0.2204414218 5.9985162244
3 0.2487458003 6.7687175425
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.796764770745135
@@ 1 2 -7.708927963084055
@@ 1 3 -7.680623584587065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1990 %
||T1||/||T2|| : 9.0777
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 | | 0.777060 |
| 1 1 | 3 1 | 3 | | -0.521556 |
| 1 1 | 7 1 | 7 | | -0.211433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2863 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7137 %
||T1||/||T2|| : 7.5731
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 | | 0.851549 |
| 1 1 | 4 1 | 4 | | 0.295321 |
| 1 1 | 6 1 | 6 | | 0.235377 |
| 1 1 | 7 1 | 7 | | 0.261446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8681 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1319 %
||T1||/||T2|| : 6.7754
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 | | 0.595072 |
| 1 1 | 3 1 | 3 | | 0.713781 |
| 1 1 | 6 1 | 6 | | -0.222589 |
| 1 1 | 7 1 | 7 | | 0.220802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062113 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035113 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.050078 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032741 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029507 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035768 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033612 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029202
*******************************************************************************
--------------------------
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 0.1834873209 4.9929439868
2 0.2652464319 7.2177225694
3 0.3108189251 8.4578131903
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.745882063978311
@@ 2 2 -7.664122952960823
@@ 2 3 -7.618550459793881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 2 1 | 2 1 | 2 | | -0.578873 |
| 2 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 2 1 | 2 1 | 2 | | 0.662254 |
| 2 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
*******************************************************************************
--------------------------
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 0.1640991344 4.4653645957
2 0.2578169713 7.0155566614
3 0.3028191955 8.2401294745
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.765270250444603
@@ 2 2 -7.671552413601856
@@ 2 3 -7.626550189398483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 2 1 | 2 1 | 2 | | 0.634928 |
| 2 1 | 3 1 | 3 | | -0.296088 |
| 2 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 2 1 | 2 1 | 2 | | 0.529974 |
| 2 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8764
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 | | 0.372854 |
| 2 1 | 3 1 | 3 | | 0.892600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
*******************************************************************************
--------------------------
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 0.1834873209 4.9929439868
2 0.2652464319 7.2177225694
3 0.3108189251 8.4578131903
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.745882063978311
@@ 3 2 -7.664122952960825
@@ 3 3 -7.618550459793866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 3 1 | 2 1 | 2 | | -0.578873 |
| 3 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 3 1 | 2 1 | 2 | | 0.662254 |
| 3 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
*******************************************************************************
--------------------------
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 0.1640991344 4.4653645957
2 0.2578169713 7.0155566614
3 0.3028191955 8.2401294745
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.765270250444603
@@ 3 2 -7.671552413601860
@@ 3 3 -7.626550189398470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 3 1 | 2 1 | 2 | | 0.634928 |
| 3 1 | 3 1 | 3 | | -0.296088 |
| 3 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 3 1 | 2 1 | 2 | | 0.529974 |
| 3 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8764
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 | | 0.372854 |
| 3 1 | 3 1 | 3 | | 0.892600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
*******************************************************************************
--------------------------
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 0.3085225048 8.3953244146
2 0.5528216426 15.0430421174
3 0.5848710803 15.9151516800
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.620846880117728
@@ 4 2 -7.376547742244300
@@ 4 3 -7.344498304559561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2762 %
Double Excitation Contribution : 8.7238 %
||T1||/||T2|| : 3.2346
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 | | 0.943610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8669 %
Double Excitation Contribution : 35.1331 %
||T1||/||T2|| : 1.3588
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 | | 0.516425 |
| 4 1 | 3 1 | 3 | | 0.592532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8827
Printed all single excitations greater than 0.161080
Printed all double excitations greater than 0.118546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8367 %
Double Excitation Contribution : 16.1633 %
||T1||/||T2|| : 2.2775
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 | | -0.793285 |
| 4 1 | 3 1 | 3 | | 0.452783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.083005 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.088915 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083053 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083053 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085893 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.090652 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.100180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.183125
Printed all double excitations greater than 0.080407
*******************************************************************************
--------------------------
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 0.3084166008 8.3924426219
2 0.5662611904 15.4087508141
3 0.5876769615 15.9915035906
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.620952784054977
@@ 4 2 -7.363108194522286
@@ 4 3 -7.341692423387862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8267 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1733 %
||T1||/||T2|| : 6.7091
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 | | 0.976249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0537 %
||T1||/||T2|| : 6.9060
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 | | 0.749429 |
| 4 1 | 3 1 | 3 | | 0.620229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
||T1||/||T2|| : 6.6797
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 | | -0.630727 |
| 4 1 | 3 1 | 3 | | 0.757244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030677 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033915 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038091 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030157 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035669 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032880 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.037653 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045461 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.036188 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
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 : -7.9293693848833460
Iter. 1: Coupled cluster CC3 energy : -7.9293693936835119
CC3 energy converged to within 0.10D-07 is -7.929369393684
Final 2-norm of the CC vector function: 4.10363134D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9293693849
Total CC3 energy: -7.9293693937
+--------------------------------------------+
! 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= 0.252513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1454375016 3.9575557336
2 0.2344201914 6.3788978939
3 0.2525126684 6.8712192387
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.783931892120865
@@ 1 2 -7.694949202314944
@@ 1 3 -7.676856725246573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4888 %
Double Excitation Contribution : 8.5112 %
||T1||/||T2|| : 3.2786
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 | | 0.787802 |
| 1 1 | 3 1 | 3 | | -0.490398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2427 %
Double Excitation Contribution : 8.7573 %
||T1||/||T2|| : 3.2279
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 | | 0.874980 |
| 1 1 | 6 1 | 6 | | 0.219511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2748 %
Double Excitation Contribution : 7.7252 %
||T1||/||T2|| : 3.4561
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 | | 0.515753 |
| 1 1 | 2 1 | 2 | | 0.257471 |
| 1 1 | 3 1 | 3 | | 0.715496 |
| 1 1 | 7 1 | 7 | | 0.209275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055768 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.058257 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.072635 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.063612 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077114 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103632 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066551 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.061406 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.056876 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.056521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192120
Printed all double excitations greater than 0.055589
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= 0.252513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145438 3.957556
2 0.234420 6.378898
3 0.252513 6.871219
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 -7.676856725246051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4888 %
Double Excitation Contribution : 8.5112 %
||T1||/||T2|| : 3.2786
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 | | 0.787802 |
| 1 1 | 3 1 | 3 | | -0.490398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2427 %
Double Excitation Contribution : 8.7573 %
||T1||/||T2|| : 3.2279
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 | | 0.874980 |
| 1 1 | 6 1 | 6 | | 0.219511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2748 %
Double Excitation Contribution : 7.7252 %
||T1||/||T2|| : 3.4561
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 | | 0.515753 |
| 1 1 | 2 1 | 2 | | 0.257471 |
| 1 1 | 3 1 | 3 | | 0.715496 |
| 1 1 | 7 1 | 7 | | 0.209275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055768 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.058257 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.072635 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.063612 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077114 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103632 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066551 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.061406 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.056876 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.056521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192120
Printed all double excitations greater than 0.055589
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= 0.234420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145438 3.957556
2 0.234420 6.378898
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 -7.694949202314596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4888 %
Double Excitation Contribution : 8.5112 %
||T1||/||T2|| : 3.2786
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 | | 0.787802 |
| 1 1 | 3 1 | 3 | | -0.490398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2427 %
Double Excitation Contribution : 8.7573 %
||T1||/||T2|| : 3.2279
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 | | 0.874980 |
| 1 1 | 6 1 | 6 | | 0.219511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059185
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145438 3.957556
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 -7.783931892120909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4888 %
Double Excitation Contribution : 8.5112 %
||T1||/||T2|| : 3.2786
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 | | 0.787802 |
| 1 1 | 3 1 | 3 | | -0.490398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058348
--------------------------
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= 0.248746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1326046068 3.6083549037
2 0.2204414328 5.9985165245
3 0.2487458018 6.7687175838
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.796764786880707
@@ 1 2 -7.708927960855399
@@ 1 3 -7.680623591867194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1990 %
||T1||/||T2|| : 9.0777
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 | | 0.777060 |
| 1 1 | 3 1 | 3 | | -0.521556 |
| 1 1 | 7 1 | 7 | | -0.211433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2863 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7137 %
||T1||/||T2|| : 7.5731
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 | | 0.851549 |
| 1 1 | 4 1 | 4 | | 0.295321 |
| 1 1 | 6 1 | 6 | | 0.235377 |
| 1 1 | 7 1 | 7 | | 0.261446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8681 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1319 %
||T1||/||T2|| : 6.7754
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 | | 0.595072 |
| 1 1 | 3 1 | 3 | | 0.713781 |
| 1 1 | 6 1 | 6 | | -0.222589 |
| 1 1 | 7 1 | 7 | | 0.220802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062113 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035113 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.050078 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032741 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029507 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035768 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033612 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029202
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= 0.248746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132605 3.608355
2 0.220441 5.998517
3 0.248746 6.768718
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 -7.680623591867274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1990 %
||T1||/||T2|| : 9.0777
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 | | 0.777060 |
| 1 1 | 3 1 | 3 | | -0.521556 |
| 1 1 | 7 1 | 7 | | -0.211433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2863 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7137 %
||T1||/||T2|| : 7.5731
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 | | 0.851549 |
| 1 1 | 4 1 | 4 | | 0.295321 |
| 1 1 | 6 1 | 6 | | 0.235377 |
| 1 1 | 7 1 | 7 | | 0.261446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8681 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1319 %
||T1||/||T2|| : 6.7754
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 | | 0.595072 |
| 1 1 | 3 1 | 3 | | 0.713781 |
| 1 1 | 6 1 | 6 | | -0.222589 |
| 1 1 | 7 1 | 7 | | 0.220802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062113 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035113 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.050078 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032741 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029507 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035768 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033612 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029202
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= 0.220441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132605 3.608355
2 0.220441 5.998517
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 -7.708927960855410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1990 %
||T1||/||T2|| : 9.0777
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 | | 0.777060 |
| 1 1 | 3 1 | 3 | | -0.521556 |
| 1 1 | 7 1 | 7 | | -0.211433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2863 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7137 %
||T1||/||T2|| : 7.5731
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 | | 0.851549 |
| 1 1 | 4 1 | 4 | | 0.295321 |
| 1 1 | 6 1 | 6 | | 0.235377 |
| 1 1 | 7 1 | 7 | | 0.261446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026182
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132605 3.608355
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 -7.796764786880707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1990 %
||T1||/||T2|| : 9.0777
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 | | 0.777060 |
| 1 1 | 3 1 | 3 | | -0.521556 |
| 1 1 | 7 1 | 7 | | -0.211433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
*******************************************************************************
--------------------------
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= 0.310819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1834873227 4.9929440344
2 0.2652464334 7.2177226105
3 0.3108189257 8.4578132080
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.745882071028569
@@ 2 2 -7.664122960250464
@@ 2 3 -7.618550467943263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 2 1 | 2 1 | 2 | | -0.578873 |
| 2 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 2 1 | 2 1 | 2 | | 0.662254 |
| 2 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.310819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183487 4.992944
2 0.265246 7.217723
3 0.310819 8.457813
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 -7.618550467943265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 2 1 | 2 1 | 2 | | -0.578873 |
| 2 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 2 1 | 2 1 | 2 | | 0.662254 |
| 2 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.265246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183487 4.992944
2 0.265246 7.217723
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 -7.664122960250465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 2 1 | 2 1 | 2 | | -0.578873 |
| 2 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 2 1 | 2 1 | 2 | | 0.662254 |
| 2 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183487 4.992944
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 -7.745882071028568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 2 1 | 2 1 | 2 | | -0.578873 |
| 2 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
*******************************************************************************
--------------------------
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= 0.302819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640991371 4.4653646688
2 0.2578169733 7.0155567155
3 0.3028191990 8.2401295699
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.765270256559405
@@ 2 2 -7.671552420415327
@@ 2 3 -7.626550194693523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 2 1 | 2 1 | 2 | | 0.634928 |
| 2 1 | 3 1 | 3 | | -0.296088 |
| 2 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 2 1 | 2 1 | 2 | | 0.529974 |
| 2 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8764
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 | | 0.372854 |
| 2 1 | 3 1 | 3 | | 0.892600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
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= 0.302819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164099 4.465365
2 0.257817 7.015557
3 0.302819 8.240130
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 -7.626550194693523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 2 1 | 2 1 | 2 | | 0.634928 |
| 2 1 | 3 1 | 3 | | -0.296088 |
| 2 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 2 1 | 2 1 | 2 | | 0.529974 |
| 2 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8764
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 | | 0.372854 |
| 2 1 | 3 1 | 3 | | 0.892600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
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= 0.257817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164099 4.465365
2 0.257817 7.015557
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 -7.671552420415327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 2 1 | 2 1 | 2 | | 0.634928 |
| 2 1 | 3 1 | 3 | | -0.296088 |
| 2 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 2 1 | 2 1 | 2 | | 0.529974 |
| 2 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164099 4.465365
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 -7.765270256559405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 2 1 | 2 1 | 2 | | 0.634928 |
| 2 1 | 3 1 | 3 | | -0.296088 |
| 2 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
*******************************************************************************
--------------------------
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= 0.310819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1834873227 4.9929440344
2 0.2652464334 7.2177226105
3 0.3108189257 8.4578132080
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.745882071028567
@@ 3 2 -7.664122960250468
@@ 3 3 -7.618550467943256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 3 1 | 2 1 | 2 | | -0.578873 |
| 3 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 3 1 | 2 1 | 2 | | 0.662254 |
| 3 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.310819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183487 4.992944
2 0.265246 7.217723
3 0.310819 8.457813
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 -7.618550467943255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 3 1 | 2 1 | 2 | | -0.578873 |
| 3 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 3 1 | 2 1 | 2 | | 0.662254 |
| 3 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2141 %
Double Excitation Contribution : 8.7859 %
||T1||/||T2|| : 3.2221
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 | | 0.920726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
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= 0.265246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183487 4.992944
2 0.265246 7.217723
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 -7.664122960250467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 3 1 | 2 1 | 2 | | -0.578873 |
| 3 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5444 %
Double Excitation Contribution : 8.4556 %
||T1||/||T2|| : 3.2904
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 | | 0.631335 |
| 3 1 | 2 1 | 2 | | 0.662254 |
| 3 1 | 4 1 | 4 | | -0.264358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058157
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183487 4.992944
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 -7.745882071028567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9164 %
Double Excitation Contribution : 9.0836 %
||T1||/||T2|| : 3.1637
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 | | 0.709195 |
| 3 1 | 2 1 | 2 | | -0.578873 |
| 3 1 | 3 1 | 3 | | 0.195790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060278
*******************************************************************************
--------------------------
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= 0.302819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640991371 4.4653646688
2 0.2578169733 7.0155567155
3 0.3028191990 8.2401295699
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.765270256559402
@@ 3 2 -7.671552420415329
@@ 3 3 -7.626550194693516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 3 1 | 2 1 | 2 | | 0.634928 |
| 3 1 | 3 1 | 3 | | -0.296088 |
| 3 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 3 1 | 2 1 | 2 | | 0.529974 |
| 3 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8764
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 | | 0.372854 |
| 3 1 | 3 1 | 3 | | 0.892600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
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= 0.302819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164099 4.465365
2 0.257817 7.015557
3 0.302819 8.240130
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 -7.626550194693515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 3 1 | 2 1 | 2 | | 0.634928 |
| 3 1 | 3 1 | 3 | | -0.296088 |
| 3 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 3 1 | 2 1 | 2 | | 0.529974 |
| 3 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0710 %
||T1||/||T2|| : 6.8764
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 | | 0.372854 |
| 3 1 | 3 1 | 3 | | 0.892600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
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= 0.257817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164099 4.465365
2 0.257817 7.015557
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 -7.671552420415329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 3 1 | 2 1 | 2 | | 0.634928 |
| 3 1 | 3 1 | 3 | | -0.296088 |
| 3 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.751929 |
| 3 1 | 2 1 | 2 | | 0.529974 |
| 3 1 | 4 1 | 4 | | -0.289302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164099 4.465365
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 -7.765270256559403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5456 %
||T1||/||T2|| : 7.9812
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 | | -0.631232 |
| 3 1 | 2 1 | 2 | | 0.634928 |
| 3 1 | 3 1 | 3 | | -0.296088 |
| 3 1 | 4 1 | 4 | | -0.270021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
*******************************************************************************
--------------------------
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= 0.584871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3085225060 8.3953244491
2 0.5528216465 15.0430422222
3 0.5848710824 15.9151517352
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.620846887651562
@@ 4 2 -7.376547747193882
@@ 4 3 -7.344498311328984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2762 %
Double Excitation Contribution : 8.7238 %
||T1||/||T2|| : 3.2346
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 | | 0.943610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8669 %
Double Excitation Contribution : 35.1331 %
||T1||/||T2|| : 1.3588
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 | | 0.516425 |
| 4 1 | 3 1 | 3 | | 0.592532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8827
Printed all single excitations greater than 0.161080
Printed all double excitations greater than 0.118546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8367 %
Double Excitation Contribution : 16.1633 %
||T1||/||T2|| : 2.2775
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 | | -0.793285 |
| 4 1 | 3 1 | 3 | | 0.452783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.083005 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.088915 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083053 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083053 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085893 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.090652 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.100180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.183125
Printed all double excitations greater than 0.080407
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= 0.584871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308523 8.395324
2 0.552822 15.043042
3 0.584871 15.915152
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 -7.344498311328982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2762 %
Double Excitation Contribution : 8.7238 %
||T1||/||T2|| : 3.2346
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 | | 0.943610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8669 %
Double Excitation Contribution : 35.1331 %
||T1||/||T2|| : 1.3588
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 | | 0.516425 |
| 4 1 | 3 1 | 3 | | 0.592532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8827
Printed all single excitations greater than 0.161080
Printed all double excitations greater than 0.118546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8367 %
Double Excitation Contribution : 16.1633 %
||T1||/||T2|| : 2.2775
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 | | -0.793285 |
| 4 1 | 3 1 | 3 | | 0.452783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.083005 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.088915 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083053 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083053 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085893 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.090652 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.100180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.183125
Printed all double excitations greater than 0.080407
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= 0.552822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308523 8.395324
2 0.552822 15.043042
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 -7.376547747193886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2762 %
Double Excitation Contribution : 8.7238 %
||T1||/||T2|| : 3.2346
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 | | 0.943610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8669 %
Double Excitation Contribution : 35.1331 %
||T1||/||T2|| : 1.3588
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 | | 0.516425 |
| 4 1 | 3 1 | 3 | | 0.592532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8827
Printed all single excitations greater than 0.161080
Printed all double excitations greater than 0.118546
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308523 8.395324
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 -7.620846887651562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2762 %
Double Excitation Contribution : 8.7238 %
||T1||/||T2|| : 3.2346
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 | | 0.943610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059072
*******************************************************************************
--------------------------
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= 0.587677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3084166033 8.3924426890
2 0.5662611935 15.4087509002
3 0.5876769648 15.9915036808
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.620952790386427
@@ 4 2 -7.363108200157528
@@ 4 3 -7.341692428873666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8267 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1733 %
||T1||/||T2|| : 6.7091
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 | | 0.976249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0537 %
||T1||/||T2|| : 6.9060
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 | | 0.749429 |
| 4 1 | 3 1 | 3 | | 0.620229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
||T1||/||T2|| : 6.6797
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 | | -0.630727 |
| 4 1 | 3 1 | 3 | | 0.757244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030677 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033915 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038091 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030157 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035669 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032880 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.037653 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045461 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.036188 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
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= 0.587677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308417 8.392443
2 0.566261 15.408751
3 0.587677 15.991504
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 -7.341692428873666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8267 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1733 %
||T1||/||T2|| : 6.7091
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 | | 0.976249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0537 %
||T1||/||T2|| : 6.9060
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 | | 0.749429 |
| 4 1 | 3 1 | 3 | | 0.620229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1921 %
||T1||/||T2|| : 6.6797
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 | | -0.630727 |
| 4 1 | 3 1 | 3 | | 0.757244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030677 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033915 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038091 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030157 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035669 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032880 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.037653 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045461 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.036188 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
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= 0.566261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308417 8.392443
2 0.566261 15.408751
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 -7.363108200157525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8267 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1733 %
||T1||/||T2|| : 6.7091
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 | | 0.976249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0537 %
||T1||/||T2|| : 6.9060
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 | | 0.749429 |
| 4 1 | 3 1 | 3 | | 0.620229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308417 8.392443
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 -7.620952790386429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8267 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1733 %
||T1||/||T2|| : 6.7091
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 | | 0.976249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029484
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8908496898
Total MP2 energy: -7.9214440023
Total CC2 energy: -7.9215007311
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1544466 | 4.20271 | 33897.105 | 96.44 |
| ^1A1 | 2 | 0.2420484 | 6.58647 | 53123.487 | 95.65 |
| ^1A1 | 3 | 0.2584812 | 7.03363 | 56730.062 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1356972 | 3.69251 | 29782.097 | 99.51 |
| ^3A1 | 2 | 0.2254315 | 6.13430 | 49476.493 | 99.25 |
| ^3A1 | 3 | 0.2541075 | 6.91462 | 55770.144 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1924417 | 5.23661 | 42236.078 | 95.68 |
| ^1B1 | 2 | 0.2717591 | 7.39494 | 59644.220 | 95.57 |
| ^1B1 | 3 | 0.3197084 | 8.69971 | 70167.881 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1693257 | 4.60759 | 37162.698 | 99.48 |
| ^3B1 | 2 | 0.2632089 | 7.16228 | 57767.679 | 98.93 |
| ^3B1 | 3 | 0.3105943 | 8.45170 | 68167.566 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1924417 | 5.23661 | 42236.078 | 95.68 |
| ^1B2 | 2 | 0.2717591 | 7.39494 | 59644.220 | 95.57 |
| ^1B2 | 3 | 0.3197084 | 8.69971 | 70167.881 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1693257 | 4.60759 | 37162.698 | 99.48 |
| ^3B2 | 2 | 0.2632089 | 7.16228 | 57767.679 | 98.93 |
| ^3B2 | 3 | 0.3105943 | 8.45170 | 68167.566 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3162306 | 8.60507 | 69404.594 | 95.59 |
| ^1A2 | 2 | 0.5753099 | 15.65498 | 126265.937 | 95.19 |
| ^1A2 | 3 | 0.5981535 | 16.27659 | 131279.528 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3170855 | 8.62833 | 69592.219 | 99.11 |
| ^3A2 | 2 | 0.5747467 | 15.63965 | 126142.321 | 99.22 |
| ^3A2 | 3 | 0.5972904 | 16.25310 | 131090.081 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7670541544
2 ^1A1 -7.6794523134
3 ^1A1 -7.6630195484
1 ^3A1 -7.7858035099
2 ^3A1 -7.6960692415
3 ^3A1 -7.6673932558
1 ^1B1 -7.7290589994
2 ^1B1 -7.6497416645
3 ^1B1 -7.6017923392
1 ^3B1 -7.7521750190
2 ^3B1 -7.6582918180
3 ^3B1 -7.6109064426
1 ^1B2 -7.7290589994
2 ^1B2 -7.6497416645
3 ^1B2 -7.6017923392
1 ^3B2 -7.7521750190
2 ^3B2 -7.6582918180
3 ^3B2 -7.6109064426
1 ^1A2 -7.6052701290
2 ^1A2 -7.3461907850
3 ^1A2 -7.3233471862
1 ^3A2 -7.6044152489
2 ^3A2 -7.3467540196
3 ^3A2 -7.3242103683
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9215007311
Total CCSD energy: -7.9293693849
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1454375 | 3.95756 | 31919.839 | 91.49 |
| ^1A1 | 2 | 0.2344202 | 6.37890 | 51449.285 | 91.24 |
| ^1A1 | 3 | 0.2525127 | 6.87122 | 55420.123 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1326046 | 3.60836 | 29103.349 | 98.80 |
| ^3A1 | 2 | 0.2204414 | 5.99852 | 48381.299 | 98.29 |
| ^3A1 | 3 | 0.2487458 | 6.76872 | 54593.392 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 |
| ^1B1 | 2 | 0.2652464 | 7.21772 | 58214.862 | 91.54 |
| ^1B1 | 3 | 0.3108189 | 8.45781 | 68216.868 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 |
| ^3B1 | 2 | 0.2578170 | 7.01556 | 56584.284 | 97.92 |
| ^3B1 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 |
| ^1B2 | 2 | 0.2652464 | 7.21772 | 58214.862 | 91.54 |
| ^1B2 | 3 | 0.3108189 | 8.45781 | 68216.868 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 |
| ^3B2 | 2 | 0.2578170 | 7.01556 | 56584.284 | 97.92 |
| ^3B2 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3085225 | 8.39532 | 67712.862 | 91.28 |
| ^1A2 | 2 | 0.5528216 | 15.04304 | 121330.325 | 64.87 |
| ^1A2 | 3 | 0.5848711 | 15.91515 | 128364.364 | 83.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3084166 | 8.39244 | 67689.619 | 97.83 |
| ^3A2 | 2 | 0.5662612 | 15.40875 | 124279.965 | 97.95 |
| ^3A2 | 3 | 0.5876770 | 15.99150 | 128980.183 | 97.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7839318942
2 ^1A1 -7.6949491897
3 ^1A1 -7.6768567229
1 ^3A1 -7.7967647707
2 ^3A1 -7.7089279631
3 ^3A1 -7.6806235846
1 ^1B1 -7.7458820640
2 ^1B1 -7.6641229530
3 ^1B1 -7.6185504598
1 ^3B1 -7.7652702504
2 ^3B1 -7.6715524136
3 ^3B1 -7.6265501894
1 ^1B2 -7.7458820640
2 ^1B2 -7.6641229530
3 ^1B2 -7.6185504598
1 ^3B2 -7.7652702504
2 ^3B2 -7.6715524136
3 ^3B2 -7.6265501894
1 ^1A2 -7.6208468801
2 ^1A2 -7.3765477422
3 ^1A2 -7.3444983046
1 ^3A2 -7.6209527841
2 ^3A2 -7.3631081945
3 ^3A2 -7.3416924234
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9293693849
Total CC3 energy: -7.9293693937
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1454375 | 3.95756 | 31919.842 | 91.49 |
| ^1A1 | 2 | 0.2344202 | 6.37890 | 51449.285 | 91.24 |
| ^1A1 | 3 | 0.2525127 | 6.87122 | 55420.124 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1326046 | 3.60835 | 29103.347 | 98.80 |
| ^3A1 | 2 | 0.2204414 | 5.99852 | 48381.302 | 98.29 |
| ^3A1 | 3 | 0.2487458 | 6.76872 | 54593.393 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 |
| ^1B1 | 2 | 0.2652464 | 7.21772 | 58214.863 | 91.54 |
| ^1B1 | 3 | 0.3108189 | 8.45781 | 68216.869 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 |
| ^3B1 | 2 | 0.2578170 | 7.01556 | 56584.285 | 97.92 |
| ^3B1 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 |
| ^1B2 | 2 | 0.2652464 | 7.21772 | 58214.863 | 91.54 |
| ^1B2 | 3 | 0.3108189 | 8.45781 | 68216.869 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 |
| ^3B2 | 2 | 0.2578170 | 7.01556 | 56584.285 | 97.92 |
| ^3B2 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3085225 | 8.39532 | 67712.863 | 91.28 |
| ^1A2 | 2 | 0.5528216 | 15.04304 | 121330.326 | 64.87 |
| ^1A2 | 3 | 0.5848711 | 15.91515 | 128364.364 | 83.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3084166 | 8.39244 | 67689.620 | 97.83 |
| ^3A2 | 2 | 0.5662612 | 15.40875 | 124279.966 | 97.95 |
| ^3A2 | 3 | 0.5876770 | 15.99150 | 128980.184 | 97.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7839318921
2 ^1A1 -7.6949492023
3 ^1A1 -7.6768567252
1 ^3A1 -7.7967647869
2 ^3A1 -7.7089279609
3 ^3A1 -7.6806235919
1 ^1B1 -7.7458820710
2 ^1B1 -7.6641229603
3 ^1B1 -7.6185504679
1 ^3B1 -7.7652702566
2 ^3B1 -7.6715524204
3 ^3B1 -7.6265501947
1 ^1B2 -7.7458820710
2 ^1B2 -7.6641229603
3 ^1B2 -7.6185504679
1 ^3B2 -7.7652702566
2 ^3B2 -7.6715524204
3 ^3B2 -7.6265501947
1 ^1A2 -7.6208468877
2 ^1A2 -7.3765477472
3 ^1A2 -7.3444983113
1 ^3A2 -7.6209527904
2 ^3A2 -7.3631082002
3 ^3A2 -7.3416924289
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 795.371 209.767
Date and time (Linux) : Sat Jan 18 07:30:25 2020
Host name : nazare101
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 20 seconds
Total wall time used in DALTON: 3 minutes 31 seconds
Date and time (Linux) : Sat Jan 18 07:30:25 2020
Host name : nazare101
Reference in New Issue Copy Permalink