! 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   -1.9657426328   0.5556192856   1.5681568316
O   -1.8051155999  -0.7307944674   2.2079968276
O   -2.5395375828   1.6584184067   2.3018664364
O   -1.0813631322   2.7616073247  -0.1677503716
O    5.3436374149   0.9550343701  -1.4218957182
O    3.1038079007  -1.4441190070   1.8606920355
N   -3.9475761063   1.0655231663  -0.2842756386
N   -0.4479314686   0.9482351835   1.0400970259
N   -4.4629525029   0.6236905028  -1.4157279102
N   -0.5465316164  -1.7670467925  -0.3855841288
N   -1.7963082732  -2.6300322003  -1.9762873848
N   -0.0014898855  -2.8129216962  -0.9469110464
N    1.0636904976   2.0647520312  -0.3182652145
N   -0.7228756215  -3.3390998218  -1.8921227076
N    3.2040471857   1.5203043882  -0.8660374963
N    2.0694545435   0.2891017739   0.7929768895
C   -2.8736518414   0.3321285034   0.0822712813
C   -2.6898910850  -0.6430361315  -0.8859850808
C   -3.7262312343  -0.3994329428  -1.7954976175
C   -1.6812162485  -1.6654635504  -1.0478770142
C   -4.5645074033   2.2134949754   0.3543801429
C   -0.2172970468   1.9829026080   0.1730690290
C    2.1554115546   1.2477448738  -0.1128946730
C    1.3009547450  -3.3221156373  -0.5883183254
C    4.2642357532   0.7438603258  -0.6938603995
C    3.1423405373  -0.4766043069   0.9629460370
C    4.3005571154  -0.2993472063   0.2262627216
C    5.3320471625   2.0050996516  -2.3851714288
C    1.9561683387  -1.5683519778   2.6972527067
H   -3.9458057452  -0.9299391907  -2.7083426163
H    0.3230261308   0.2878049545   1.2174081245
H   -5.0071407488   1.9407776506   1.3084787005
H   -5.3475527312   2.5551094410  -0.3141600250
H   -3.8419806355   3.0111689531   0.4952652012
H    1.4656301040  -4.2418197329  -1.1399916711
H    1.3351100987  -3.5321003105   0.4767019043
H    2.0681122430  -2.6010990207  -0.8596606278
H    5.1729372984  -0.9219466624   0.3610704666
H    6.3088268013   1.9755999873  -2.8607405562
H    5.1891783632   2.9797930416  -1.9187142516
H    4.5610089879   1.8517015333  -3.1401180425
H    2.1562236251  -2.4171229377   3.3456830696
H    1.0477993159  -1.7697351126   2.1280533010
H    1.8096627142  -0.6786984681   3.3111838478
H    1.2044210725   2.8049270349  -0.9937155862
*