! 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   -2.2419661201  -1.5898421560  -0.2641665690
O   -1.5747469204   0.6489892625   1.4590425756
O   -2.0117392961  -2.2161847807   1.0229382022
O   -2.8446119847  -2.3631340627  -1.3288352153
O    0.8397614932   2.2716035242   0.7384239827
O   -1.3433251241  -0.0499279841  -2.6543251318
O    2.8968700374  -1.6533457741   1.6911481991
O    5.2560159744   0.5148445977  -1.4613952187
N   -0.7241830462  -1.0940685950  -0.7343309941
N    0.8330383847   0.0115705692  -2.0555010551
N    3.0743056283   0.2771059599  -1.7613910139
N    1.8109969132  -0.8621009635  -0.1393057029
N    4.1231535116  -0.5968101228   0.1665951212
C   -3.1621534195  -0.1008626939  -0.0756468728
C   -2.7226460054   0.8861966858   0.8187107076
C   -4.3388474357   0.0463986447  -0.7962974317
C   -3.5038809495   2.0304840107   0.9672018854
C   -0.9815186343   1.6623334984   2.2637090734
C   -5.1094246381   1.1830517029  -0.6303679398
C   -4.6840861598   2.1644349957   0.2522753607
C   -0.2828263683   2.7319501705   1.4473163662
C   -0.4862363925  -0.3642656699  -1.8613919274
C    1.9405755290  -0.2036722513  -1.2882489923
C    1.9912123782   2.1324817297   1.5321765776
C    2.9300581963  -1.0271500601   0.5415506954
C    4.1292986995   0.0424715975  -0.9898389440
C    1.6474593578  -2.1611580228   2.1633857036
C    6.4516836617   0.3336625183  -0.7026427582
H   -4.6529355357  -0.7241948819  -1.4862086876
H   -3.2117189775   2.8254643965   1.6385634030
H    0.0539730553  -1.2277501337  -0.0774587886
H   -0.2771004346   1.1348025562   2.9078230460
H   -1.7184634733   2.1220664362   2.9274250348
H   -6.0278459368   1.3013415208  -1.1877560841
H   -5.2753995589   3.0601051627   0.3898062244
H   -0.9644518354   3.1625028402   0.7092477668
H   -0.0124592706   3.5440227589   2.1364884622
H    0.9953248558   0.5353698073  -2.9062847522
H    1.9428883514   1.2869617571   2.2276281246
H    2.8431625168   1.9842637470   0.8692758601
H    2.1923791129   3.0342150403   2.1230368667
H    1.2366856034  -2.9072435335   1.4833483546
H    0.9207487722  -1.3632857472   2.3208866874
H    1.8654077897  -2.6321929981   3.1175689164
H    6.6871480257  -0.7220750891  -0.5727769540
H    6.3819383115   0.8118264655   0.2740309631
H    7.2381482049   0.8102024946  -1.2811213869
*