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BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare108
* 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 2.900
*******************************************************************
*********** 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 -0.36425155 Isotope 1
1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.075351 0.000000 1.000000 0.000000
IC 2.075351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 243514.95 MHz ( 8.122785 cm-1)
@ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098
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 2.40 seconds
Total CPU time used in HERMIT: 2.70 seconds
Total wall time used in HERMIT: 0.70 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
-2.484879 -0.581161 -0.168838 -0.069122
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 : nazare108
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 0.85 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -7.94089545634 7.38D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.961894
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98328124700 1.52D-01 -4.24D-02 2 0 0 0
Virial theorem: -V/T = 1.990832
@ MULPOP Li 0.39; H -0.39;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98646026895 2.35D-02 -3.18D-03 2 0 0 0
Virial theorem: -V/T = 1.995901
@ MULPOP Li 0.28; H -0.28;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98657551883 3.25D-03 -1.15D-04 2 0 0 0
Virial theorem: -V/T = 1.996322
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 5 -7.98657885776 5.09D-04 -3.34D-06 2 0 0 0
Virial theorem: -V/T = 1.996275
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 6 -7.98657895252 6.60D-05 -9.48D-08 2 0 0 0
Virial theorem: -V/T = 1.996266
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 7 -7.98657895446 1.92D-05 -1.94D-09 2 0 0 0
Virial theorem: -V/T = 1.996264
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 8 -7.98657895469 3.50D-06 -2.31D-10 2 0 0 0
Virial theorem: -V/T = 1.996264
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 9 -7.98657895469 2.73D-07 -7.10D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986578954694 2.73D-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 -2.43986970 -0.30495865 -0.00375792 0.05252713 0.05737696
0.14342597 0.16778259 0.17723261 0.21964654 0.33883791
0.39333752 0.41698068 0.45710249 0.50750685 0.54483368
0.67056617 0.76671484 0.81448459 0.96726369 0.99389222
1.23790962 1.24117419
2 B1 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841
0.48835942 0.49161420 0.65685502 0.97581601 1.01199970
1.24403179 1.28827724 1.34639651 1.45786447 1.50788081
1.97569372 2.37203142 3.19714291 4.32039093 4.95213521
3 B2 0.02966938 0.10036052 0.17513336 0.28105069 0.45802841
0.48835942 0.49161420 0.65685502 0.97581601 1.01199970
1.24403179 1.28827724 1.34639651 1.45786447 1.50788081
1.97569372 2.37203142 3.19714291 4.32039093 4.95213521
4 A2 0.16778259 0.45710249 0.50750685 0.99389222 1.23790962
1.24117419 1.35713500 1.97293052 2.63101711 6.34657009
8.57257835
E(LUMO) : -0.00375792 au (symmetry 1)
- E(HOMO) : -0.30495865 au (symmetry 1)
------------------------------------------
gap : 0.30120073 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.340 0.416
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986578954694
@ Nuclear repulsion: 1.034482758621
@ Electronic energy: -9.021061713314
@ Final gradient norm: 0.000000273144
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0025 -0.0068 -0.0054 -0.0579 0.0007 -0.0429 -0.0000
2 Li :s 0.0100 0.1895 -0.0922 0.0029 0.0771 -0.0794 -0.0000
3 Li :s 0.0202 0.0695 -9.0671 -34.7399 -11.2926 -27.2819 -0.0000
4 Li :s -0.0068 0.3956 15.8874 62.0750 19.0910 47.0722 0.0000
5 Li :s 0.0004 0.0239 -2.3449 -6.5523 -1.5736 -3.4119 -0.0000
6 Li :pz -0.0218 0.0695 0.0333 -0.0171 -0.0396 0.0052 -0.0000
7 Li :pz 0.0261 0.1576 0.0052 0.0350 -0.4764 -0.1219 -0.0000
8 Li :pz 0.0017 0.0643 -0.0012 0.0053 -1.7945 0.8978 0.0000
9 Li :pz -0.0005 0.0065 0.5022 -0.3636 1.5755 -0.5645 -0.0000
10 Li :dxx -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 -0.4027
11 Li :dyy -0.0003 -0.0041 0.0293 0.0461 0.0568 0.2036 0.4027
12 Li :dzz -0.0037 0.0136 -0.0179 0.1276 -0.1478 -0.2690 -0.0000
13 Li :dxx -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 1.8065
14 Li :dyy -0.0050 -0.0160 -0.1360 -0.2492 -0.2386 -0.9512 -1.8065
15 Li :dzz -0.0056 -0.0082 0.0118 -0.5443 0.2793 1.2875 0.0000
16 Li :dxx 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 -0.9031
17 Li :dyy 0.0007 -0.0364 -1.7159 -6.8384 -2.0224 -4.9742 0.9031
18 Li :dzz 0.0000 -0.0226 -1.8189 -6.6510 -2.3886 -6.2941 -0.0000
19 Li :fxxz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 -0.0138
20 Li :fyyz -0.0017 -0.0027 0.0025 -0.0033 0.0060 0.0086 0.0138
21 Li :fzzz -0.0037 0.0050 -0.0058 0.0036 -0.0444 0.0186 0.0000
22 Li :fxxz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 0.0427
23 Li :fyyz -0.0024 -0.0058 0.0145 -0.0133 0.1000 -0.0804 -0.0427
24 Li :fzzz -0.0029 -0.0026 0.0060 -0.0059 0.0484 -0.0596 -0.0000
25 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 -0.1376
26 Li :g500 0.0006 0.0004 0.0140 0.0082 0.0327 0.1215 0.0000
27 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 -0.1374
28 Li :g500 0.0003 0.0002 0.0070 0.0041 0.0163 0.0608 0.1376
29 Li :g500 0.0006 0.0008 0.0013 0.0322 -0.0133 -0.0470 0.1374
30 Li :g500 -0.0002 0.0024 -0.0084 0.0301 -0.0461 -0.1058 -0.0000
31 H :s 0.0087 0.7786 0.1215 0.0245 -0.1336 -0.1679 0.0000
32 H :s -0.0011 -0.0310 -0.0045 0.0030 -0.0071 0.0603 0.0000
33 H :s 0.0138 -0.1499 0.0567 -0.0741 0.4621 -0.3002 -0.0000
34 H :s 0.0011 0.0259 0.1480 -0.1378 0.8251 0.6435 0.0000
36 H :pz -0.0051 -0.0126 -0.0064 -0.0095 0.0161 -0.0296 0.0000
37 H :pz -0.0064 0.0078 -0.0350 0.0338 -0.2388 0.0645 0.0000
41 H :dxx -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 -0.0004
42 H :dyy -0.0003 0.0023 0.0006 0.0010 -0.0001 0.0142 0.0004
43 H :dzz 0.0008 0.0032 0.0019 -0.0014 0.0102 -0.0021 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0774 -0.0524 0.0558 0.0217 0.0156
2 Li :s 0.3223 -0.0571 0.0575 0.2128 0.2593
3 Li :s 61.4104 0.5981 30.8039 -51.0205 -44.9892
4 Li :s -104.9717 4.8320 -47.2483 91.2801 77.2454
5 Li :s 6.8889 -0.6168 2.2272 -4.5362 -3.6626
6 Li :pz -0.0266 -0.0598 0.0903 -0.0102 0.0099
7 Li :pz -0.0427 1.2086 1.6473 0.2160 -0.2246
8 Li :pz 0.6703 4.7431 1.5335 1.2811 -1.0810
9 Li :pz -0.2621 -1.2186 0.0727 -0.1273 0.2507
10 Li :dxx 0.0016 -0.1429 -0.0608 0.1069 -0.5014
11 Li :dyy 0.0016 -0.1429 -0.0608 0.1069 -0.5014
12 Li :dzz -0.1589 0.4955 0.0665 -0.8357 0.5188
13 Li :dxx 0.0407 0.5851 0.3799 -0.5920 2.2749
14 Li :dyy 0.0407 0.5851 0.3799 -0.5920 2.2749
15 Li :dzz 1.0319 -1.3291 -0.8785 3.3602 -2.6834
16 Li :dxx 12.3223 -0.7332 5.7476 -11.0724 -10.0899
17 Li :dyy 12.3223 -0.7332 5.7476 -11.0724 -10.0899
18 Li :dzz 11.8516 1.3249 7.7729 -11.1589 -9.2199
19 Li :fxxz 0.0008 -0.0117 -0.0110 0.0058 -0.0139
20 Li :fyyz 0.0008 -0.0117 -0.0110 0.0058 -0.0139
21 Li :fzzz 0.0323 0.0876 -0.1169 -0.0798 -0.0224
22 Li :fxxz -0.0873 -0.2422 0.2408 0.1129 0.0819
23 Li :fyyz -0.0873 -0.2422 0.2408 0.1129 0.0819
24 Li :fzzz -0.0496 -0.0573 0.2988 0.0808 0.0938
25 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806
26 Li :g500 0.0386 -0.1005 -0.0283 0.0671 -0.3612
27 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065
28 Li :g500 0.0193 -0.0502 -0.0142 0.0335 -0.1806
29 Li :g500 -0.0323 0.0624 0.0543 -0.2363 0.0065
30 Li :g500 -0.0414 0.1517 0.0498 -0.2953 0.1867
31 H :s -0.0346 -0.3940 -0.2882 0.1392 -0.1753
32 H :s 0.0220 -0.0175 -0.1662 -0.0450 -0.0082
33 H :s -0.3440 -0.5431 1.8558 1.2271 -0.1024
34 H :s -0.1440 -5.9068 -7.9363 -4.0549 1.4485
35 H :pz -0.0038 0.0872 0.1783 0.1550 -0.0624
36 H :pz 0.0086 -0.3297 -0.6778 -0.5791 0.2197
37 H :pz 0.1270 0.7497 0.0411 -0.0091 -0.2003
41 H :dxx 0.0038 -0.0269 -0.0708 -0.0274 0.0060
42 H :dyy 0.0038 -0.0269 -0.0708 -0.0274 0.0060
43 H :dzz -0.0048 -0.0511 -0.0427 -0.0344 0.0267
44 H :fxxz -0.0010 0.0320 0.0673 0.0587 -0.0233
45 H :fyyz -0.0010 0.0320 0.0673 0.0587 -0.0233
46 H :fzzz -0.0014 0.0318 0.0679 0.0604 -0.0236
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0196 0.0701 0.0257 -0.1017 -0.0254 0.0000 0.0245
2 Li :px 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315
3 Li :px -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143
4 Li :px 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104
5 Li :dxz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921
6 Li :dxz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119
7 Li :dxz -0.1936 -0.3153 1.7589 -0.0707 1.5999 -0.0000 -0.8861
8 Li :fxxx -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618
9 Li :fxyy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618
10 Li :fxzz -0.0107 0.0274 0.0278 0.0906 -0.1058 0.0000 -0.2150
11 Li :fxxx 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981
12 Li :fxyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981
13 Li :fxzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617
14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442
15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442
16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363
17 H :px -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689
18 H :px 0.0109 -0.0098 -0.0713 -0.0561 0.2327 0.0000 0.6604
19 H :px 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117
21 H :dxz -0.0021 0.0009 0.0079 0.0098 -0.0039 0.0000 -0.0308
22 H :fxxx -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648
23 H :fxyy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648
24 H :fxzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615
Orbital 8 9 10
1 Li :px 0.3391 0.0020 -0.0538
2 Li :px -0.1887 -0.5600 -0.6749
3 Li :px 2.3592 0.1742 0.0246
4 Li :px -0.6385 -0.0355 -0.0039
5 Li :dxz -0.1306 2.2218 -2.2097
6 Li :dxz 0.2805 -9.1462 7.5461
7 Li :dxz -0.0192 1.0051 -1.0590
8 Li :fxxx 0.1724 0.0014 -0.0100
9 Li :fxyy 0.1724 0.0014 -0.0100
10 Li :fxzz 0.1889 -0.0646 0.0723
11 Li :fxxx -0.4773 0.0678 0.1111
12 Li :fxyy -0.4773 0.0678 0.1111
13 Li :fxzz -0.5186 -0.4952 -0.4081
14 Li :g500 -0.0349 0.7427 -0.7877
15 Li :g500 -0.0349 0.7427 -0.7877
16 Li :g500 -0.0354 0.7641 -0.7820
17 H :px 0.0390 0.8634 0.6490
18 H :px -0.1458 -3.1781 -2.4058
19 H :px 0.0853 2.3760 1.8884
21 H :dxz 0.0133 -0.0066 -0.0251
22 H :fxxx 0.0147 0.3183 0.2417
23 H :fxyy 0.0147 0.3183 0.2417
24 H :fxzz 0.0138 0.3229 0.2390
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0196 0.0701 0.0257 -0.1017 -0.0254 -0.0000 0.0245
2 Li :py 0.1770 -0.2871 0.0515 -1.6702 -0.1505 0.0000 0.1315
3 Li :py -0.4586 2.1178 0.2684 2.8235 0.1542 -0.0000 0.0143
4 Li :py 1.2182 -1.3343 -0.1044 -0.9778 -0.0437 0.0000 -0.0104
5 Li :dyz -0.0892 -0.1011 0.8036 -0.0899 1.5820 -0.0000 -0.9921
6 Li :dyz 0.3919 0.4267 -3.6066 0.5104 -7.2753 0.0000 4.7119
7 Li :dyz -0.1936 -0.3153 1.7589 -0.0707 1.5999 0.0000 -0.8861
8 Li :fxxy -0.0087 0.0295 -0.0040 0.0753 0.0344 -0.2445 0.0618
9 Li :fyyy -0.0087 0.0295 -0.0040 0.0753 0.0344 0.0815 0.0618
10 Li :fyzz -0.0107 0.0274 0.0278 0.0906 -0.1058 -0.0000 -0.2150
11 Li :fxxy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 0.7882 -0.1981
12 Li :fyyy 0.0220 -0.0658 0.0136 -0.1909 -0.1173 -0.2627 -0.1981
13 Li :fyzz 0.0266 -0.0577 -0.0850 -0.2342 0.4778 -0.0000 0.7617
14 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 -0.0201 -0.3442
15 Li :g500 -0.0306 -0.0334 0.2745 -0.0335 0.5522 0.0067 -0.3442
16 Li :g500 -0.0305 -0.0330 0.2728 -0.0346 0.5583 -0.0000 -0.3363
17 H :py -0.0023 0.0040 0.0212 0.0132 -0.0648 -0.0000 -0.1689
18 H :py 0.0109 -0.0098 -0.0713 -0.0561 0.2327 -0.0000 0.6604
19 H :py 0.0005 0.0135 0.0590 0.0200 -0.2060 -0.0000 -0.4117
21 H :dyz -0.0021 0.0009 0.0079 0.0098 -0.0039 -0.0000 -0.0308
22 H :fxxy -0.0009 0.0013 0.0072 0.0054 -0.0249 0.0002 -0.0648
23 H :fyyy -0.0009 0.0013 0.0072 0.0054 -0.0249 -0.0001 -0.0648
24 H :fyzz -0.0010 0.0011 0.0078 0.0045 -0.0200 -0.0000 -0.0615
Orbital 8 9 10
1 Li :py 0.3391 0.0020 -0.0538
2 Li :py -0.1887 -0.5600 -0.6749
3 Li :py 2.3592 0.1742 0.0246
4 Li :py -0.6385 -0.0355 -0.0039
5 Li :dyz -0.1306 2.2218 -2.2097
6 Li :dyz 0.2805 -9.1462 7.5461
7 Li :dyz -0.0192 1.0051 -1.0590
8 Li :fxxy 0.1724 0.0014 -0.0100
9 Li :fyyy 0.1724 0.0014 -0.0100
10 Li :fyzz 0.1889 -0.0646 0.0723
11 Li :fxxy -0.4773 0.0678 0.1111
12 Li :fyyy -0.4773 0.0678 0.1111
13 Li :fyzz -0.5186 -0.4952 -0.4081
14 Li :g500 -0.0349 0.7427 -0.7877
15 Li :g500 -0.0349 0.7427 -0.7877
16 Li :g500 -0.0354 0.7641 -0.7820
17 H :py 0.0390 0.8634 0.6490
18 H :py -0.1458 -3.1781 -2.4058
19 H :py 0.0853 2.3760 1.8884
21 H :dyz 0.0133 -0.0066 -0.0251
22 H :fxxy 0.0147 0.3183 0.2417
23 H :fyyy 0.0147 0.3183 0.2417
24 H :fyzz 0.0138 0.3229 0.2390
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8054 -1.6844 -0.8084 3.0925 -0.0876 0.0000 0.2388
2 Li :dxy 3.6130 7.7954 3.8082 -11.5096 0.3471 -0.0000 -0.8662
3 Li :dxy -1.8062 -1.6608 -0.7426 1.4439 -0.0404 0.0000 0.0913
4 Li :fxyz -0.0275 0.1569 -0.3675 -0.1453 -0.3901 0.0000 1.5392
5 Li :fxyz 0.0854 -0.5880 1.1417 0.0830 0.3060 0.0000 -0.9822
6 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 0.2887 0.0576
7 Li :g500 -0.2752 -0.5879 -0.2805 1.0738 -0.1402 -0.2887 0.0576
8 Li :g500 -0.2749 -0.5779 -0.3113 1.0809 0.6192 0.0000 0.2480
9 H :dxy 0.0001 -0.0008 0.0017 0.0007 0.0108 -0.0000 0.0002
10 H :dxy -0.0007 0.0040 -0.0002 -0.0033 -0.0674 0.0000 0.0047
11 H :fxyz -0.0004 0.0016 -0.0048 0.0001 0.0170 -0.0000 0.0139
Orbital 8 9 10
1 Li :dxy -0.8237 -0.1152 0.1178
2 Li :dxy 9.9272 0.3027 -0.1983
3 Li :dxy -0.9589 -0.0165 0.0225
4 Li :fxyz 0.0010 -0.4100 0.2195
5 Li :fxyz -0.0074 0.0180 -0.1228
6 Li :g500 -1.0961 0.0018 0.0063
7 Li :g500 -1.0961 0.0018 0.0063
8 Li :g500 -1.1019 -0.3608 0.0886
9 H :dxy -0.0019 -0.1554 -0.0582
10 H :dxy 0.0163 1.2902 -0.0830
11 H :fxyz -0.0027 0.0093 1.0140
Total CPU time used in SIRIUS : 1.44 seconds
Total wall time used in SIRIUS : 0.44 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
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 -2.4399
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 : -8.0157943638761662
Iter. 1: Coupled cluster CC2 energy : -8.0157907274306162
Iter. 2: Coupled cluster CC2 energy : -8.0158784165520007
Iter. 3: Coupled cluster CC2 energy : -8.0158831669633006
Iter. 4: Coupled cluster CC2 energy : -8.0158814389273036
Iter. 5: Coupled cluster CC2 energy : -8.0158818490902899
Iter. 6: Coupled cluster CC2 energy : -8.0158819619216057
Iter. 7: Coupled cluster CC2 energy : -8.0158819439887257
Iter. 8: Coupled cluster CC2 energy : -8.0158819454672727
CC2 energy converged to within 0.10D-07 is -8.015881945467
Final 2-norm of the CC vector function: 2.48554838D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9865789547
Total MP2 energy: -8.0157943639
Total CC2 energy: -8.0158819455
+--------------------------------------------+
! 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 0.1466957783 3.9917951845
2 0.2308107948 6.2806812160
3 0.2474568545 6.7336435430
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.869186167195957
@@ 1 2 -7.785071150707241
@@ 1 3 -7.768425090974453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8250 %
Double Excitation Contribution : 4.1750 %
||T1||/||T2|| : 4.7908
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 | | 0.858435 |
| 1 1 | 2 1 | 2 | | -0.281853 |
| 1 1 | 3 1 | 3 | | -0.329984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.079046 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.105665 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.059553 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.064482 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.046699 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.042655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6362 %
Double Excitation Contribution : 4.3638 %
||T1||/||T2|| : 4.6814
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 | | 0.207904 |
| 1 1 | 2 1 | 2 | | 0.875027 |
| 1 1 | 3 1 | 3 | | -0.289944 |
| 1 1 | 6 1 | 6 | | 0.208081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079574 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.092075 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.060582 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.081312 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2236 %
Double Excitation Contribution : 3.7764 %
||T1||/||T2|| : 5.0478
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 | | 0.418427 |
| 1 1 | 3 1 | 3 | | 0.843054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048839 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.081298 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.063723 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.077447 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.052109 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.039702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038866
--------------------------
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 0.1281478087 3.4870792571
2 0.2151526098 5.8546003299
3 0.2406538721 6.5485249755
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.887734136806801
@@ 1 2 -7.800729335634736
@@ 1 3 -7.775228073359924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4867 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5133 %
||T1||/||T2|| : 13.9222
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 | | 0.814490 |
| 1 1 | 3 1 | 3 | | -0.438849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.019757 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025555 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026462 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022285 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019903 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.015136 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.019983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2781 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7219 %
||T1||/||T2|| : 11.7274
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 | | 0.748382 |
| 1 1 | 3 1 | 3 | | -0.470372 |
| 1 1 | 4 1 | 4 | | -0.220075 |
| 1 1 | 7 1 | 7 | | -0.281385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029850 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025153 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027190 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.025227 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.029654 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024928 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.017004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8880 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1120 %
||T1||/||T2|| : 9.4303
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 | | 0.546971 |
| 1 1 | 2 1 | 2 | | 0.484065 |
| 1 1 | 3 1 | 3 | | 0.560804 |
| 1 1 | 6 1 | 6 | | 0.278317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.058477 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030256 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031024 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021173 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021090
*******************************************************************************
--------------------------
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 0.1820732031 4.9544638837
2 0.2594432943 7.0598111623
3 0.3058290507 8.3220318006
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.833808742375247
@@ 2 2 -7.756438651150931
@@ 2 3 -7.710052894787049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3278 %
Double Excitation Contribution : 4.6722 %
||T1||/||T2|| : 4.5170
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 | | 0.780193 |
| 2 1 | 2 1 | 2 | | 0.534907 |
| 2 1 | 3 1 | 3 | | 0.197619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.076269 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.076780 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.064832 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063652 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049333 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053457 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.050044 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4919 %
Double Excitation Contribution : 4.5081 %
||T1||/||T2|| : 4.6024
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 | | -0.574599 |
| 2 1 | 2 1 | 2 | | 0.747138 |
| 2 1 | 4 1 | 4 | | -0.240179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057406 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.060466 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045485 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058027 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042596 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.066466 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071627 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.056877 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059098 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.045986 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.042732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9268 %
Double Excitation Contribution : 4.0732 %
||T1||/||T2|| : 4.8529
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 | | 0.948635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.065886 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.077880 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065341 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087955 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061392 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.042082 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195884
Printed all double excitations greater than 0.040364
*******************************************************************************
--------------------------
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 0.1652828533 4.4975752254
2 0.2532871993 6.8922952955
3 0.2922901543 7.9536196907
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850599092134113
@@ 2 2 -7.762594746170381
@@ 2 3 -7.723591791119894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5846 %
||T1||/||T2|| : 13.0408
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 | | 0.699321 |
| 2 1 | 2 1 | 2 | | 0.583325 |
| 2 1 | 3 1 | 3 | | 0.328890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.024164 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026864 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021142 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025345 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.019541 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015991 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016819 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.015760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9600 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0400 %
||T1||/||T2|| : 9.7546
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 | | 0.698452 |
| 2 1 | 2 1 | 2 | | -0.610623 |
| 2 1 | 3 1 | 3 | | -0.235993 |
| 2 1 | 4 1 | 4 | | 0.238317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034509 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038566 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029323 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035190 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027044 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025203 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025187 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020542 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1727 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8273 %
||T1||/||T2|| : 10.9490
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 | | -0.413543 |
| 2 1 | 3 1 | 3 | | 0.875613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.018322 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.021375 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018762 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021519 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.033683 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033960 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025925 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.027350 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018191
*******************************************************************************
--------------------------
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 0.1820732031 4.9544638837
2 0.2594432943 7.0598111623
3 0.3058290507 8.3220318006
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.833808742375246
@@ 3 2 -7.756438651150924
@@ 3 3 -7.710052894787052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3278 %
Double Excitation Contribution : 4.6722 %
||T1||/||T2|| : 4.5170
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 | | 0.780193 |
| 3 1 | 2 1 | 2 | | 0.534907 |
| 3 1 | 3 1 | 3 | | 0.197619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.076269 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.076780 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.064832 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.063652 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049333 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053457 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.050044 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4919 %
Double Excitation Contribution : 4.5081 %
||T1||/||T2|| : 4.6024
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 | | -0.574599 |
| 3 1 | 2 1 | 2 | | 0.747138 |
| 3 1 | 4 1 | 4 | | -0.240179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057406 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.060466 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045485 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058027 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042596 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.066466 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071627 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.056877 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059098 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.045986 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.042732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9268 %
Double Excitation Contribution : 4.0732 %
||T1||/||T2|| : 4.8529
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 | | 0.948635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.065886 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.077880 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065341 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087955 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061392 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.042082 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195884
Printed all double excitations greater than 0.040364
*******************************************************************************
--------------------------
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 0.1652828533 4.4975752254
2 0.2532871993 6.8922952955
3 0.2922901543 7.9536196907
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850599092134110
@@ 3 2 -7.762594746170379
@@ 3 3 -7.723591791119896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5846 %
||T1||/||T2|| : 13.0408
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 | | 0.699321 |
| 3 1 | 2 1 | 2 | | 0.583325 |
| 3 1 | 3 1 | 3 | | 0.328890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.024164 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026864 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021142 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025345 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.019541 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015991 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016819 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.015760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9600 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0400 %
||T1||/||T2|| : 9.7546
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 | | 0.698452 |
| 3 1 | 2 1 | 2 | | -0.610623 |
| 3 1 | 3 1 | 3 | | -0.235993 |
| 3 1 | 4 1 | 4 | | 0.238317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034509 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.038566 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029323 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035190 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027044 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025203 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.025187 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020542 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1727 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8273 %
||T1||/||T2|| : 10.9490
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 | | -0.413543 |
| 3 1 | 3 1 | 3 | | 0.875613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.018322 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.021375 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018762 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021519 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.033683 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033960 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025925 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.027350 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018191
*******************************************************************************
--------------------------
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 0.3035786225 8.2607945341
2 0.5655165154 15.3884871777
3 0.5864522575 15.9581776988
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.712303322992984
@@ 4 2 -7.450365430063350
@@ 4 3 -7.429429687999128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5077 %
Double Excitation Contribution : 4.4923 %
||T1||/||T2|| : 4.6109
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 | | 0.967794 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.086177 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.089468 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.078359 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.077244 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.061129 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043897 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.045194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8798 %
Double Excitation Contribution : 5.1202 %
||T1||/||T2|| : 4.3047
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 | | 0.797144 |
| 4 1 | 3 1 | 3 | | 0.539200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.047938 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.067675 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.069843 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.059175 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056996 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | 630 | -0.045512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4208 %
Double Excitation Contribution : 4.5792 %
||T1||/||T2|| : 4.5648
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 | | 0.553192 |
| 4 1 | 3 1 | 3 | | -0.801165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.048462 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.053657 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.053307 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.051641 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.056463 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.051547 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058508 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.043728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042798
*******************************************************************************
--------------------------
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 0.3045275017 8.2866148508
2 0.5660209101 15.4022124547
3 0.5851118383 15.9217030375
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.711354443783104
@@ 4 2 -7.449861035399047
@@ 4 3 -7.430770107179097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1085 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8915 %
||T1||/||T2|| : 10.5439
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 | | 0.984921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.038467 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.041423 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.033279 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038152 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.029305 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022863 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.019743 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.023525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1882 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8118 %
||T1||/||T2|| : 11.0535
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 | | -0.734370 |
| 4 1 | 3 1 | 3 | | -0.654247 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.028166 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029269 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025032 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025074 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019192 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.018478 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020085 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.019221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1707 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8293 %
||T1||/||T2|| : 10.9353
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 | | -0.661708 |
| 4 1 | 3 1 | 3 | | 0.740070 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.027763 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.028875 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.023963 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024807 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018878 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.024217 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.025597 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.020387 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022436 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018213
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 : -8.0158819454672727
Iter. 1: Coupled cluster CCSD energy : -8.0206462980787361
Iter. 2: Coupled cluster CCSD energy : -8.0232850124380040
Iter. 3: Coupled cluster CCSD energy : -8.0233626187362042
Iter. 4: Coupled cluster CCSD energy : -8.0233936792745286
Iter. 5: Coupled cluster CCSD energy : -8.0234051618881956
Iter. 6: Coupled cluster CCSD energy : -8.0234049947980939
Iter. 7: Coupled cluster CCSD energy : -8.0234043270848421
Iter. 8: Coupled cluster CCSD energy : -8.0234056903914599
Iter. 9: Coupled cluster CCSD energy : -8.0234056908917069
CCSD energy converged to within 0.10D-07 is -8.023405690892
Final 2-norm of the CC vector function: 7.02303590D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0158819455
Total CCSD energy: -8.0234056909
+--------------------------------------------+
! 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 0.1375883001 3.7439680957
2 0.2237403764 6.0882853456
3 0.2413513601 6.5675045893
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.885817390831822
@@ 1 2 -7.799665314487329
@@ 1 3 -7.782054330789287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6771 %
Double Excitation Contribution : 9.3229 %
||T1||/||T2|| : 3.1187
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 | | 0.829013 |
| 1 1 | 2 1 | 2 | | -0.273838 |
| 1 1 | 3 1 | 3 | | -0.332234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2207 %
Double Excitation Contribution : 8.7793 %
||T1||/||T2|| : 3.2234
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 | | 0.845925 |
| 1 1 | 3 1 | 3 | | -0.315485 |
| 1 1 | 6 1 | 6 | | 0.204122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191019
Printed all double excitations greater than 0.059260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3495 %
Double Excitation Contribution : 7.6505 %
||T1||/||T2|| : 3.4743
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 | | 0.438927 |
| 1 1 | 3 1 | 3 | | 0.801109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.098128 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.086230 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113390 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075247 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071363 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.059197 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.069167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055319
--------------------------
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 0.1244746293 3.3871269630
2 0.2107434183 5.7346201261
3 0.2356776038 6.4131138270
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898931061565532
@@ 1 2 -7.812662272552632
@@ 1 3 -7.787728087080901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2982 %
||T1||/||T2|| : 8.7194
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 | | 0.819690 |
| 1 1 | 2 1 | 2 | | -0.213640 |
| 1 1 | 3 1 | 3 | | -0.425532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6476
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 | | 0.759406 |
| 1 1 | 3 1 | 3 | | -0.467889 |
| 1 1 | 4 1 | 4 | | -0.215895 |
| 1 1 | 7 1 | 7 | | -0.271183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8825 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1175 %
||T1||/||T2|| : 6.7989
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 | | 0.539591 |
| 1 1 | 2 1 | 2 | | 0.445578 |
| 1 1 | 3 1 | 3 | | 0.592219 |
| 1 1 | 6 1 | 6 | | 0.273452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.066849 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036967 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043007 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029525 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030579 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029103
*******************************************************************************
--------------------------
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 0.1732919214 4.7155130540
2 0.2528595287 6.8806577874
3 0.2974514826 8.0940665781
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850113769480179
@@ 2 2 -7.770546162163600
@@ 2 3 -7.725954208247131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 2 1 | 2 1 | 2 | | 0.532224 |
| 2 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 2 1 | 2 1 | 2 | | 0.712477 |
| 2 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2074 %
Double Excitation Contribution : 8.7926 %
||T1||/||T2|| : 3.2207
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 | | 0.920157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059305
*******************************************************************************
--------------------------
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 0.1592082262 4.3322762119
2 0.2477878085 6.7426492601
3 0.2854052692 7.7662724364
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.864197464714416
@@ 2 2 -7.775617882375113
@@ 2 3 -7.738000421666339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 2 1 | 2 1 | 2 | | 0.583108 |
| 2 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 2 1 | 2 1 | 2 | | -0.618241 |
| 2 1 | 3 1 | 3 | | -0.216066 |
| 2 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9827 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0173 %
||T1||/||T2|| : 6.9694
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 | | -0.380009 |
| 2 1 | 3 1 | 3 | | 0.883638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028406
*******************************************************************************
--------------------------
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 0.1732919214 4.7155130540
2 0.2528595287 6.8806577874
3 0.2974514826 8.0940665781
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850113769480178
@@ 3 2 -7.770546162163603
@@ 3 3 -7.725954208247103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 3 1 | 2 1 | 2 | | 0.532224 |
| 3 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 3 1 | 2 1 | 2 | | 0.712477 |
| 3 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2074 %
Double Excitation Contribution : 8.7926 %
||T1||/||T2|| : 3.2207
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 | | 0.920157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059305
*******************************************************************************
--------------------------
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 0.1592082262 4.3322762119
2 0.2477878085 6.7426492601
3 0.2854052692 7.7662724364
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.864197464714418
@@ 3 2 -7.775617882375114
@@ 3 3 -7.738000421666318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 3 1 | 2 1 | 2 | | 0.583108 |
| 3 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 3 1 | 2 1 | 2 | | -0.618241 |
| 3 1 | 3 1 | 3 | | -0.216066 |
| 3 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9827 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0173 %
||T1||/||T2|| : 6.9694
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 | | -0.380009 |
| 3 1 | 3 1 | 3 | | 0.883638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028406
*******************************************************************************
--------------------------
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 0.2962742285 8.0620318640
2 0.5445604490 14.8182436032
3 0.5705488826 15.5254248556
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.727131462362408
@@ 4 2 -7.478845241896489
@@ 4 3 -7.452856808268345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | 0.944848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6230 %
Double Excitation Contribution : 40.3770 %
||T1||/||T2|| : 1.2152
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 | | 0.439489 |
| 4 1 | 3 1 | 3 | | 0.618012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171138 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190145 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.154432
Printed all double excitations greater than 0.127086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4413 %
Double Excitation Contribution : 22.5587 %
||T1||/||T2|| : 1.8528
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 | | 0.835164 |
| 4 1 | 3 1 | 3 | | -0.269529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118870 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.118053 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.115580 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.118054 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.105556 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.115581 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.105555 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.104383 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.102496 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110622 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096398 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.176001
Printed all double excitations greater than 0.094992
*******************************************************************************
--------------------------
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 0.2961229644 8.0579157575
2 0.5571716973 15.1614131253
3 0.5762990159 15.6818939424
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.727282726499287
@@ 4 2 -7.466233993623963
@@ 4 3 -7.447106674956256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7877 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2123 %
||T1||/||T2|| : 6.6484
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 | | 0.978037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1970 %
||T1||/||T2|| : 6.6721
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 | | -0.751746 |
| 4 1 | 3 1 | 3 | | -0.622606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.627927 |
| 4 1 | 3 1 | 3 | | 0.759730 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035012 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038875 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033263 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038368 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.029846 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.039129 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.043660 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.035432 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043616 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033228 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
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 : -8.0234056908917069
Iter. 1: Coupled cluster CC3 energy : -8.0234056794624067
Iter. 2: Coupled cluster CC3 energy : -8.0234056837550352
CC3 energy converged to within 0.10D-07 is -8.023405683755
Final 2-norm of the CC vector function: 1.22086452D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0234056909
Total CC3 energy: -8.0234056838
+--------------------------------------------+
! 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= 0.241351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1375884225 3.7439714287
2 0.2237403566 6.0882848063
3 0.2413513803 6.5675051386
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.885817261210724
@@ 1 2 -7.799665327170848
@@ 1 3 -7.782054303466095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6771 %
Double Excitation Contribution : 9.3229 %
||T1||/||T2|| : 3.1187
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 | | 0.829013 |
| 1 1 | 2 1 | 2 | | -0.273838 |
| 1 1 | 3 1 | 3 | | -0.332235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2207 %
Double Excitation Contribution : 8.7793 %
||T1||/||T2|| : 3.2234
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 | | 0.845925 |
| 1 1 | 3 1 | 3 | | -0.315487 |
| 1 1 | 6 1 | 6 | | 0.204121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191019
Printed all double excitations greater than 0.059260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3495 %
Double Excitation Contribution : 7.6505 %
||T1||/||T2|| : 3.4743
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 | | 0.438928 |
| 1 1 | 3 1 | 3 | | 0.801108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.098128 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.086229 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113390 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075246 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071363 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.059197 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.069167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055319
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= 0.241351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137588 3.743971
2 0.223740 6.088285
3 0.241351 6.567505
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 -7.782054303466261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6771 %
Double Excitation Contribution : 9.3229 %
||T1||/||T2|| : 3.1187
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 | | 0.829013 |
| 1 1 | 2 1 | 2 | | -0.273838 |
| 1 1 | 3 1 | 3 | | -0.332235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2207 %
Double Excitation Contribution : 8.7793 %
||T1||/||T2|| : 3.2234
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 | | 0.845925 |
| 1 1 | 3 1 | 3 | | -0.315487 |
| 1 1 | 6 1 | 6 | | 0.204121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191019
Printed all double excitations greater than 0.059260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3495 %
Double Excitation Contribution : 7.6505 %
||T1||/||T2|| : 3.4743
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 | | 0.438928 |
| 1 1 | 3 1 | 3 | | 0.801108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.098128 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.086229 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113390 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.075246 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.071363 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.059197 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.069167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055319
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= 0.223740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137588 3.743971
2 0.223740 6.088285
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 -7.799665327170510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6771 %
Double Excitation Contribution : 9.3229 %
||T1||/||T2|| : 3.1187
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 | | 0.829013 |
| 1 1 | 2 1 | 2 | | -0.273838 |
| 1 1 | 3 1 | 3 | | -0.332235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2207 %
Double Excitation Contribution : 8.7793 %
||T1||/||T2|| : 3.2234
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 | | 0.845925 |
| 1 1 | 3 1 | 3 | | -0.315487 |
| 1 1 | 6 1 | 6 | | 0.204121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094064 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.110187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083705 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112055 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.086721 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.066672 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.064434 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.073815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191019
Printed all double excitations greater than 0.059260
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137588 3.743971
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 -7.885817261210728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6771 %
Double Excitation Contribution : 9.3229 %
||T1||/||T2|| : 3.1187
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 | | 0.829013 |
| 1 1 | 2 1 | 2 | | -0.273838 |
| 1 1 | 3 1 | 3 | | -0.332235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092077 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.138917 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.091376 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103139 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071263 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.078207 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.075188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061067
--------------------------
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= 0.235678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1244745936 3.3871259909
2 0.2107436094 5.7346253240
3 0.2356776433 6.4131149013
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898931090152788
@@ 1 2 -7.812662074398915
@@ 1 3 -7.787728040462498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2982 %
||T1||/||T2|| : 8.7194
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 | | 0.819690 |
| 1 1 | 2 1 | 2 | | -0.213641 |
| 1 1 | 3 1 | 3 | | -0.425531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6476
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 | | 0.759406 |
| 1 1 | 3 1 | 3 | | -0.467889 |
| 1 1 | 4 1 | 4 | | -0.215895 |
| 1 1 | 7 1 | 7 | | -0.271183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8825 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1175 %
||T1||/||T2|| : 6.7989
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 | | 0.539591 |
| 1 1 | 2 1 | 2 | | 0.445576 |
| 1 1 | 3 1 | 3 | | 0.592220 |
| 1 1 | 6 1 | 6 | | 0.273451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.066849 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036967 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043007 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029525 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030579 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029103
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= 0.235678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124475 3.387126
2 0.210744 5.734625
3 0.235678 6.413115
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 -7.787728040462420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2982 %
||T1||/||T2|| : 8.7194
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 | | 0.819690 |
| 1 1 | 2 1 | 2 | | -0.213641 |
| 1 1 | 3 1 | 3 | | -0.425531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6476
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 | | 0.759406 |
| 1 1 | 3 1 | 3 | | -0.467889 |
| 1 1 | 4 1 | 4 | | -0.215895 |
| 1 1 | 7 1 | 7 | | -0.271183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8825 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1175 %
||T1||/||T2|| : 6.7989
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 | | 0.539591 |
| 1 1 | 2 1 | 2 | | 0.445576 |
| 1 1 | 3 1 | 3 | | 0.592220 |
| 1 1 | 6 1 | 6 | | 0.273451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.066849 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036967 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043007 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.029525 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030579 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029103
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= 0.210744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124475 3.387126
2 0.210744 5.734625
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 -7.812662074398875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2982 %
||T1||/||T2|| : 8.7194
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 | | 0.819690 |
| 1 1 | 2 1 | 2 | | -0.213641 |
| 1 1 | 3 1 | 3 | | -0.425531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3189 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
||T1||/||T2|| : 7.6476
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 | | 0.759406 |
| 1 1 | 3 1 | 3 | | -0.467889 |
| 1 1 | 4 1 | 4 | | -0.215895 |
| 1 1 | 7 1 | 7 | | -0.271183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029316 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042238 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036120 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037792 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.028677 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.028627 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025931
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124475 3.387126
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 -7.898931090152788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2982 %
||T1||/||T2|| : 8.7194
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 | | 0.819690 |
| 1 1 | 2 1 | 2 | | -0.213641 |
| 1 1 | 3 1 | 3 | | -0.425531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026748 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035532 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041886 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034881 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.031920 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.027363 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.037111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
*******************************************************************************
--------------------------
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= 0.297451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732919727 4.7155144485
2 0.2528595802 6.8806591870
3 0.2974515270 8.0940677843
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850113711095541
@@ 2 2 -7.770546103590084
@@ 2 3 -7.725954156783893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 2 1 | 2 1 | 2 | | 0.532224 |
| 2 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 2 1 | 2 1 | 2 | | 0.712477 |
| 2 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2074 %
Double Excitation Contribution : 8.7926 %
||T1||/||T2|| : 3.2207
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 | | 0.920157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059305
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= 0.297452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173292 4.715514
2 0.252860 6.880659
3 0.297452 8.094068
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 -7.725954156783892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 2 1 | 2 1 | 2 | | 0.532224 |
| 2 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 2 1 | 2 1 | 2 | | 0.712477 |
| 2 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2074 %
Double Excitation Contribution : 8.7926 %
||T1||/||T2|| : 3.2207
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 | | 0.920157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059305
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= 0.252860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173292 4.715514
2 0.252860 6.880659
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 -7.770546103590084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 2 1 | 2 1 | 2 | | 0.532224 |
| 2 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 2 1 | 2 1 | 2 | | 0.712477 |
| 2 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173292 4.715514
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 -7.850113711095541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 2 1 | 2 1 | 2 | | 0.532224 |
| 2 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
*******************************************************************************
--------------------------
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= 0.285405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592082729 4.3322774829
2 0.2477878425 6.7426501855
3 0.2854053245 7.7662739399
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.864197410868321
@@ 2 2 -7.775617841228912
@@ 2 3 -7.738000359278479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 2 1 | 2 1 | 2 | | 0.583108 |
| 2 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 2 1 | 2 1 | 2 | | -0.618241 |
| 2 1 | 3 1 | 3 | | -0.216066 |
| 2 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9827 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0173 %
||T1||/||T2|| : 6.9694
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 | | -0.380009 |
| 2 1 | 3 1 | 3 | | 0.883638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028406
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= 0.285405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159208 4.332277
2 0.247788 6.742650
3 0.285405 7.766274
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 -7.738000359278479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 2 1 | 2 1 | 2 | | 0.583108 |
| 2 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 2 1 | 2 1 | 2 | | -0.618241 |
| 2 1 | 3 1 | 3 | | -0.216066 |
| 2 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9827 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0173 %
||T1||/||T2|| : 6.9694
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 | | -0.380009 |
| 2 1 | 3 1 | 3 | | 0.883638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028406
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= 0.247788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159208 4.332277
2 0.247788 6.742650
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 -7.775617841228912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 2 1 | 2 1 | 2 | | 0.583108 |
| 2 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 2 1 | 2 1 | 2 | | -0.618241 |
| 2 1 | 3 1 | 3 | | -0.216066 |
| 2 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159208 4.332277
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 -7.864197410868321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 2 1 | 2 1 | 2 | | 0.583108 |
| 2 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
*******************************************************************************
--------------------------
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= 0.297451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732919727 4.7155144485
2 0.2528595802 6.8806591870
3 0.2974515270 8.0940677843
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850113711095542
@@ 3 2 -7.770546103590086
@@ 3 3 -7.725954156783881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 3 1 | 2 1 | 2 | | 0.532224 |
| 3 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 3 1 | 2 1 | 2 | | 0.712477 |
| 3 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2074 %
Double Excitation Contribution : 8.7926 %
||T1||/||T2|| : 3.2207
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 | | 0.920157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059305
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= 0.297452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173292 4.715514
2 0.252860 6.880659
3 0.297452 8.094068
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 -7.725954156783880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 3 1 | 2 1 | 2 | | 0.532224 |
| 3 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 3 1 | 2 1 | 2 | | 0.712477 |
| 3 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2074 %
Double Excitation Contribution : 8.7926 %
||T1||/||T2|| : 3.2207
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 | | 0.920157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.094125 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.113119 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.094537 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128614 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093930 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.070092 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.073730 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.085479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059305
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= 0.252860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173292 4.715514
2 0.252860 6.880659
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 -7.770546103590085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 3 1 | 2 1 | 2 | | 0.532224 |
| 3 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
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 | | -0.582131 |
| 3 1 | 2 1 | 2 | | 0.712477 |
| 3 1 | 4 1 | 4 | | -0.239094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061805 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.071776 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.079107 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.063020 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.080697 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089238 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.076335 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085943 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.064465 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.066395 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.068163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173292 4.715514
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 -7.850113711095541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.747435 |
| 3 1 | 2 1 | 2 | | 0.532224 |
| 3 1 | 3 1 | 3 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.087176 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.095806 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081475 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094384 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070776 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.066153 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070754 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067218 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070749 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061794
*******************************************************************************
--------------------------
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= 0.285405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592082729 4.3322774829
2 0.2477878425 6.7426501855
3 0.2854053245 7.7662739399
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.864197410868321
@@ 3 2 -7.775617841228913
@@ 3 3 -7.738000359278471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 3 1 | 2 1 | 2 | | 0.583108 |
| 3 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 3 1 | 2 1 | 2 | | -0.618241 |
| 3 1 | 3 1 | 3 | | -0.216066 |
| 3 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9827 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0173 %
||T1||/||T2|| : 6.9694
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 | | -0.380009 |
| 3 1 | 3 1 | 3 | | 0.883638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028406
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= 0.285405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159208 4.332277
2 0.247788 6.742650
3 0.285405 7.766274
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 -7.738000359278471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 3 1 | 2 1 | 2 | | 0.583108 |
| 3 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 3 1 | 2 1 | 2 | | -0.618241 |
| 3 1 | 3 1 | 3 | | -0.216066 |
| 3 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9827 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0173 %
||T1||/||T2|| : 6.9694
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 | | -0.380009 |
| 3 1 | 3 1 | 3 | | 0.883638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028969 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.048167 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.051059 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039754 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.047565 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039921 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033282 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.029345 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028406
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= 0.247788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159208 4.332277
2 0.247788 6.742650
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 -7.775617841228913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 3 1 | 2 1 | 2 | | 0.583108 |
| 3 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
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 | | 0.689223 |
| 3 1 | 2 1 | 2 | | -0.618241 |
| 3 1 | 3 1 | 3 | | -0.216066 |
| 3 1 | 4 1 | 4 | | 0.244953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038316 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.044403 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035902 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.047323 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037453 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.031695 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032787 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.035745 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029769 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029080
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159208 4.332277
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 -7.864197410868321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2717 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7283 %
||T1||/||T2|| : 7.5407
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 | | 0.699067 |
| 3 1 | 2 1 | 2 | | 0.583108 |
| 3 1 | 3 1 | 3 | | 0.317022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035439 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.040026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033011 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030992 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028045 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030640 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.027524 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030716 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.029781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026293
*******************************************************************************
--------------------------
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= 0.570549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2962742766 8.0620331732
2 0.5445604697 14.8182441677
3 0.5705489235 15.5254259689
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.727131407116109
@@ 4 2 -7.478845214011970
@@ 4 3 -7.452856760221467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | 0.944848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6229 %
Double Excitation Contribution : 40.3771 %
||T1||/||T2|| : 1.2152
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 | | 0.439489 |
| 4 1 | 3 1 | 3 | | 0.618013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171139 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190146 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.154432
Printed all double excitations greater than 0.127086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4413 %
Double Excitation Contribution : 22.5587 %
||T1||/||T2|| : 1.8528
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 | | 0.835165 |
| 4 1 | 3 1 | 3 | | -0.269529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118870 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.118053 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.115580 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.118054 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.105556 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.115581 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.105555 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.104383 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.102496 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110622 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096398 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.176001
Printed all double excitations greater than 0.094992
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= 0.570549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296274 8.062033
2 0.544560 14.818244
3 0.570549 15.525426
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 -7.452856760221468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | 0.944848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6229 %
Double Excitation Contribution : 40.3771 %
||T1||/||T2|| : 1.2152
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 | | 0.439489 |
| 4 1 | 3 1 | 3 | | 0.618013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171139 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190146 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.154432
Printed all double excitations greater than 0.127086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4413 %
Double Excitation Contribution : 22.5587 %
||T1||/||T2|| : 1.8528
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 | | 0.835165 |
| 4 1 | 3 1 | 3 | | -0.269529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118870 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.118053 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.115580 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.118054 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.105556 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.115581 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.105555 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.104383 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.102496 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.110622 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096398 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.176001
Printed all double excitations greater than 0.094992
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= 0.544560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296274 8.062033
2 0.544560 14.818244
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 -7.478845214011972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | 0.944848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6229 %
Double Excitation Contribution : 40.3771 %
||T1||/||T2|| : 1.2152
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 | | 0.439489 |
| 4 1 | 3 1 | 3 | | 0.618013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.145762 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.171138 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.148468 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.171139 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.190146 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.177267 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.148469 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.177267 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.137419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.154432
Printed all double excitations greater than 0.127086
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296274 8.062033
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 -7.727131407116110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1426 %
Double Excitation Contribution : 8.8574 %
||T1||/||T2|| : 3.2078
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 | | 0.944848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.104386 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.116789 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.098238 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118187 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089891 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.079538 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.071497 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.086990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059523
*******************************************************************************
--------------------------
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= 0.576299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2961230174 8.0579171996
2 0.5571717488 15.1614145268
3 0.5762990736 15.6818955129
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.727282666364548
@@ 4 2 -7.466233934980254
@@ 4 3 -7.447106610107041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7877 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2123 %
||T1||/||T2|| : 6.6484
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 | | 0.978037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1970 %
||T1||/||T2|| : 6.6721
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 | | -0.751746 |
| 4 1 | 3 1 | 3 | | -0.622606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.627927 |
| 4 1 | 3 1 | 3 | | 0.759730 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035012 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038875 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033263 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038368 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.029846 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.039129 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.043660 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.035432 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043616 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033228 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
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= 0.576299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296123 8.057917
2 0.557172 15.161415
3 0.576299 15.681896
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 -7.447106610107041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7877 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2123 %
||T1||/||T2|| : 6.6484
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 | | 0.978037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1970 %
||T1||/||T2|| : 6.6721
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 | | -0.751746 |
| 4 1 | 3 1 | 3 | | -0.622606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6591
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 | | -0.627927 |
| 4 1 | 3 1 | 3 | | 0.759730 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035012 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.038875 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033263 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038368 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.029846 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.039129 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.043660 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.035432 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.043616 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033228 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
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= 0.557172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296123 8.057917
2 0.557172 15.161415
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 -7.466233934980256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7877 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2123 %
||T1||/||T2|| : 6.6484
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 | | 0.978037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8030 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1970 %
||T1||/||T2|| : 6.6721
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 | | -0.751746 |
| 4 1 | 3 1 | 3 | | -0.622606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.041244 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.045256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038948 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043697 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.032121 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.033423 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | 0.035477 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.032711 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035394 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030065 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.033853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029644
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296123 8.057917
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 -7.727282666364549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7877 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2123 %
||T1||/||T2|| : 6.6484
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 | | 0.978037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.053267 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.059759 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.049649 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060682 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046129 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041264 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.036661 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029748
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9865789547
Total MP2 energy: -8.0157943639
Total CC2 energy: -8.0158819455
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1466958 | 3.99180 | 32196.002 | 95.83 |
| ^1A1 | 2 | 0.2308108 | 6.28068 | 50657.114 | 95.64 |
| ^1A1 | 3 | 0.2474569 | 6.73364 | 54310.501 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1281478 | 3.48708 | 28125.193 | 99.49 |
| ^3A1 | 2 | 0.2151526 | 5.85460 | 47220.539 | 99.28 |
| ^3A1 | 3 | 0.2406539 | 6.54852 | 52817.419 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1820732 | 4.95446 | 39960.449 | 95.33 |
| ^1B1 | 2 | 0.2594433 | 7.05981 | 56941.221 | 95.49 |
| ^1B1 | 3 | 0.3058291 | 8.32203 | 67121.718 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1652829 | 4.49758 | 36275.393 | 99.42 |
| ^3B1 | 2 | 0.2532872 | 6.89230 | 55590.114 | 98.96 |
| ^3B1 | 3 | 0.2922902 | 7.95362 | 64150.273 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1820732 | 4.95446 | 39960.449 | 95.33 |
| ^1B2 | 2 | 0.2594433 | 7.05981 | 56941.221 | 95.49 |
| ^1B2 | 3 | 0.3058291 | 8.32203 | 67121.718 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1652829 | 4.49758 | 36275.393 | 99.42 |
| ^3B2 | 2 | 0.2532872 | 6.89230 | 55590.114 | 98.96 |
| ^3B2 | 3 | 0.2922902 | 7.95362 | 64150.273 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3035786 | 8.26079 | 66627.806 | 95.51 |
| ^1A2 | 2 | 0.5655165 | 15.38849 | 124116.528 | 94.88 |
| ^1A2 | 3 | 0.5864523 | 15.95818 | 128711.392 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3045275 | 8.28661 | 66836.061 | 99.11 |
| ^3A2 | 2 | 0.5660209 | 15.40221 | 124227.229 | 99.19 |
| ^3A2 | 3 | 0.5851118 | 15.92170 | 128417.204 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8691861672
2 ^1A1 -7.7850711507
3 ^1A1 -7.7684250910
1 ^3A1 -7.8877341368
2 ^3A1 -7.8007293356
3 ^3A1 -7.7752280734
1 ^1B1 -7.8338087424
2 ^1B1 -7.7564386512
3 ^1B1 -7.7100528948
1 ^3B1 -7.8505990921
2 ^3B1 -7.7625947462
3 ^3B1 -7.7235917911
1 ^1B2 -7.8338087424
2 ^1B2 -7.7564386512
3 ^1B2 -7.7100528948
1 ^3B2 -7.8505990921
2 ^3B2 -7.7625947462
3 ^3B2 -7.7235917911
1 ^1A2 -7.7123033230
2 ^1A2 -7.4503654301
3 ^1A2 -7.4294296880
1 ^3A2 -7.7113544438
2 ^3A2 -7.4498610354
3 ^3A2 -7.4307701072
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0158819455
Total CCSD energy: -8.0234056909
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1375883 | 3.74397 | 30197.141 | 90.68 |
| ^1A1 | 2 | 0.2237404 | 6.08829 | 49105.336 | 91.22 |
| ^1A1 | 3 | 0.2413514 | 6.56750 | 52970.500 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1244746 | 3.38713 | 27319.023 | 98.70 |
| ^3A1 | 2 | 0.2107434 | 5.73462 | 46252.834 | 98.32 |
| ^3A1 | 3 | 0.2356776 | 6.41311 | 51725.255 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1732919 | 4.71551 | 38033.180 | 90.45 |
| ^1B1 | 2 | 0.2528595 | 6.88066 | 55496.251 | 91.29 |
| ^1B1 | 3 | 0.2974515 | 8.09407 | 65283.054 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1592082 | 4.33228 | 34942.166 | 98.27 |
| ^3B1 | 2 | 0.2477878 | 6.74265 | 54383.137 | 97.89 |
| ^3B1 | 3 | 0.2854053 | 7.76627 | 62639.216 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1732919 | 4.71551 | 38033.180 | 90.45 |
| ^1B2 | 2 | 0.2528595 | 6.88066 | 55496.251 | 91.29 |
| ^1B2 | 3 | 0.2974515 | 8.09407 | 65283.054 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1592082 | 4.33228 | 34942.166 | 98.27 |
| ^3B2 | 2 | 0.2477878 | 6.74265 | 54383.137 | 97.89 |
| ^3B2 | 3 | 0.2854053 | 7.76627 | 62639.216 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2962742 | 8.06203 | 65024.676 | 91.14 |
| ^1A2 | 2 | 0.5445604 | 14.81824 | 119517.203 | 59.62 |
| ^1A2 | 3 | 0.5705489 | 15.52542 | 125221.005 | 77.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2961230 | 8.05792 | 64991.478 | 97.79 |
| ^3A2 | 2 | 0.5571717 | 15.16141 | 122285.052 | 97.80 |
| ^3A2 | 3 | 0.5762990 | 15.68189 | 126483.013 | 97.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8858173908
2 ^1A1 -7.7996653145
3 ^1A1 -7.7820543308
1 ^3A1 -7.8989310616
2 ^3A1 -7.8126622726
3 ^3A1 -7.7877280871
1 ^1B1 -7.8501137695
2 ^1B1 -7.7705461622
3 ^1B1 -7.7259542082
1 ^3B1 -7.8641974647
2 ^3B1 -7.7756178824
3 ^3B1 -7.7380004217
1 ^1B2 -7.8501137695
2 ^1B2 -7.7705461622
3 ^1B2 -7.7259542082
1 ^3B2 -7.8641974647
2 ^3B2 -7.7756178824
3 ^3B2 -7.7380004217
1 ^1A2 -7.7271314624
2 ^1A2 -7.4788452419
3 ^1A2 -7.4528568083
1 ^3A2 -7.7272827265
2 ^3A2 -7.4662339936
3 ^3A2 -7.4471066750
Total SCF energy: -7.9865789547
Total RSTAR energy: -8.0234056909
Total CC3 energy: -8.0234056838
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1375884 | 3.74397 | 30197.168 | 90.68 |
| ^1A1 | 2 | 0.2237404 | 6.08828 | 49105.332 | 91.22 |
| ^1A1 | 3 | 0.2413514 | 6.56751 | 52970.505 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1244746 | 3.38713 | 27319.015 | 98.70 |
| ^3A1 | 2 | 0.2107436 | 5.73463 | 46252.876 | 98.32 |
| ^3A1 | 3 | 0.2356776 | 6.41311 | 51725.263 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1732920 | 4.71551 | 38033.191 | 90.45 |
| ^1B1 | 2 | 0.2528596 | 6.88066 | 55496.263 | 91.29 |
| ^1B1 | 3 | 0.2974515 | 8.09407 | 65283.064 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1592083 | 4.33228 | 34942.177 | 98.27 |
| ^3B1 | 2 | 0.2477878 | 6.74265 | 54383.145 | 97.89 |
| ^3B1 | 3 | 0.2854053 | 7.76627 | 62639.228 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1732920 | 4.71551 | 38033.191 | 90.45 |
| ^1B2 | 2 | 0.2528596 | 6.88066 | 55496.263 | 91.29 |
| ^1B2 | 3 | 0.2974515 | 8.09407 | 65283.064 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1592083 | 4.33228 | 34942.177 | 98.27 |
| ^3B2 | 2 | 0.2477878 | 6.74265 | 54383.145 | 97.89 |
| ^3B2 | 3 | 0.2854053 | 7.76627 | 62639.228 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2962743 | 8.06203 | 65024.687 | 91.14 |
| ^1A2 | 2 | 0.5445605 | 14.81824 | 119517.207 | 59.62 |
| ^1A2 | 3 | 0.5705489 | 15.52543 | 125221.014 | 77.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2961230 | 8.05792 | 64991.489 | 97.79 |
| ^3A2 | 2 | 0.5571717 | 15.16141 | 122285.063 | 97.80 |
| ^3A2 | 3 | 0.5762991 | 15.68190 | 126483.026 | 97.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8858172612
2 ^1A1 -7.7996653272
3 ^1A1 -7.7820543035
1 ^3A1 -7.8989310902
2 ^3A1 -7.8126620744
3 ^3A1 -7.7877280405
1 ^1B1 -7.8501137111
2 ^1B1 -7.7705461036
3 ^1B1 -7.7259541568
1 ^3B1 -7.8641974109
2 ^3B1 -7.7756178412
3 ^3B1 -7.7380003593
1 ^1B2 -7.8501137111
2 ^1B2 -7.7705461036
3 ^1B2 -7.7259541568
1 ^3B2 -7.8641974109
2 ^3B2 -7.7756178412
3 ^3B2 -7.7380003593
1 ^1A2 -7.7271314071
2 ^1A2 -7.4788452140
3 ^1A2 -7.4528567602
1 ^3A2 -7.7272826664
2 ^3A2 -7.4662339350
3 ^3A2 -7.4471066101
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 809.362 214.466
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare108
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 34 seconds
Total wall time used in DALTON: 3 minutes 36 seconds
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare108
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