! 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   -1.9648856896  -0.0221531031  -1.9115509384
O   -0.9728718219   1.3277275036   0.4624860568
O   -2.7909193842  -0.8851379494  -2.7297102611
O   -1.3165830984   1.1220994074  -2.5202555683
O    0.7001218235   3.9955847427   0.4853866567
O   -1.9848635526  -2.5162823322  -0.3146638784
O    4.3920748375  -2.6405558146   1.9751101196
O    3.3234874414   0.6665344847  -0.8682267635
N   -0.7005850598  -0.9098857473  -1.2802739521
N    0.2072473321  -2.4465344699   0.2121983422
N    1.7794003193  -0.8402137141  -0.3683670991
N    2.2876543426  -2.5922742369   1.1170977095
N    3.9284646421  -0.9868117947   0.5751975786
C   -2.9107847490   0.4824275916  -0.5119222528
C   -2.2963916358   1.1809864155   0.5391819514
C   -4.2732933481   0.2221767465  -0.5068211825
C   -3.0962850888   1.6284845812   1.5882769113
C   -0.2441027104   1.9628122722   1.5080594636
C   -5.0557275851   0.6714010182   0.5425078020
C   -4.4593611636   1.3740658108   1.5785550465
C   -0.2232550255   3.4776381182   1.4057661754
C   -0.9089415922  -1.9842145361  -0.4637403375
C    1.4668328736  -1.9279305006   0.3112745614
C    0.4235459049   3.7208242652  -0.8693795050
C    3.4966248748  -2.0736495755   1.2065849079
C    3.0293571789  -0.4148636752  -0.1942951074
C    4.0307311366  -3.8088444918   2.7119321307
C    4.6383197968   1.2112176087  -0.7550045735
H   -4.7250217282  -0.3297580901  -1.3192025795
H   -2.6760886105   2.1773139989   2.4192901637
H    0.2227449680  -0.4572750996  -1.2507641237
H    0.7706756490   1.5708235236   1.4303010353
H   -0.6274143466   1.6564874510   2.4850173572
H   -6.1182331328   0.4734529938   0.5492425879
H   -5.0609577095   1.7332963656   2.4030813567
H   -1.2348047312   3.8610136714   1.2075016241
H    0.0748264102   3.8628775944   2.3838273570
H    0.0368032434  -3.2695571074   0.7760601258
H   -0.6290503283   3.8912313987  -1.1219451344
H    1.0292814787   4.4016676270  -1.4688934047
H    0.6852533208   2.6984705905  -1.1567327270
H    3.2142961669  -3.6072614412   3.4046857959
H    4.9190904523  -4.0853790615   3.2728726585
H    3.7514047883  -4.6285645028   2.0507135109
H    4.6463777383   2.0873376445  -1.3972323089
H    5.3937816080   0.5047661015  -1.0974272602
H    4.8595204687   1.5110078866   0.2688203159
*