! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -1.9831687247   1.3928603315   0.5096232926
F    1.5307349584  -2.5073541288   0.3932306916
F    1.1161594302  -3.5196075917  -1.4620433418
F    1.6555159550  -1.4329380153  -1.4638554506
O   -2.0477934470   2.3118561686  -0.6064041677
O   -2.9635398928   1.4322264457   1.5686578333
O   -4.5544911188   0.5993213999  -0.6730787369
O   -5.3024176606  -1.2525335093   0.3443691447
O   -0.6547825233   0.1100938097   2.8523305634
O    2.5494462184   2.7281429250  -1.8589297005
O    5.5080942253  -0.2150653333   0.1726774696
N   -0.6779659680  -0.7346313470  -0.2909142294
N   -0.4570446954   1.5897618003   1.1252613112
N    1.3997382427   0.4921588743   2.0053500881
N    1.9588715908   1.6501158947   0.0666358924
N    3.4594039961   0.1576380243   1.1040342373
C   -1.9008089538  -0.3070908223  -0.1154075032
C   -3.0294931519  -1.0952977152  -0.3130932253
C   -0.4830285663  -1.9841674019  -0.6722686465
C   -2.8122044325  -2.4156363504  -0.6769914191
C   -1.5191821058  -2.8771676076  -0.8683699850
C   -4.4259743297  -0.6020210569  -0.1582433556
C    0.9676010753  -2.3675972810  -0.8099990682
C    0.0416251192   0.6879632134   2.0512613625
C    2.3075664251   0.7916349837   1.0089198235
C    2.8516221359   1.8852295743  -0.8898353655
C    4.3414723595   0.4018005350   0.1458074431
C    4.0958930006   1.2783018285  -0.9048566199
C   -5.8080934988   1.2686480488  -0.5065617103
C    1.2598364178   3.3343133045  -1.8726756324
C    5.7608513422  -1.1601538377   1.2085675974
H   -3.6504913968  -3.0827230356  -0.8251463519
H   -1.3465121466  -3.9041404198  -1.1549809678
H    1.7452802742  -0.1502159899   2.7065882995
H    4.8206681195   1.4667816184  -1.6833696476
H   -6.0461353090   1.3984707667   0.5484449681
H   -5.6880274656   2.2410964496  -0.9736114260
H   -6.6120045710   0.7245405351  -1.0001280111
H    1.0763902604   3.9214496551  -0.9722902788
H    0.4687787192   2.5943180198  -2.0007626049
H    1.2576377607   3.9996711516  -2.7320247005
H    5.0420127400  -1.9796213242   1.1898171163
H    6.7551743572  -1.5520509854   1.0111338895
H    5.7477592218  -0.6945002972   2.1940721486
H    0.2432361080   1.9335177293   0.4470055209
*