! 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   -1.9748068875   2.3526786774  -0.3655070159
O   -2.3017530503  -1.3148439370   0.1684239472
O   -3.0705822191   2.9014703947   0.3869617338
O   -1.2022547338   3.1545440916  -1.2823207315
O   -2.1791318533   1.0550676192   2.3935849314
O    3.8143370117  -2.0571130586   2.6443504346
O    2.9491044687   0.4765798720  -1.1484688137
N   -2.5718507251   1.0561239249  -1.2047062790
N   -0.8267009125   1.7465664385   0.6824935859
N   -0.0385880540   0.3516581187   2.3572407450
N    1.8995734363  -0.8249824258   2.5173817749
N    1.4734175446   0.4732230595   0.5953214866
C   -0.2882954102  -2.5165720216  -0.0305063828
C   -0.8018866548  -3.9247694883   0.2261971001
C   -0.3909062876  -3.0717772882   1.3620800426
C   -1.2919129422  -1.5265961036  -0.4815782328
C   -1.0595167648  -0.8279182816  -1.7750562297
C   -1.6980866519   0.3834505328  -2.0989186276
C   -0.2229322709  -1.4115374384  -2.7287786291
C   -1.4753333206   0.9753374319  -3.3355981468
C   -0.0040873999  -0.8163855698  -3.9585075927
C   -0.6298439985   0.3834164249  -4.2593717734
C   -1.1070338271   1.0530514760   1.8366303343
C    1.1668877883  -0.0009455924   1.7919972497
C    3.0351408830  -1.2320635079   1.9702808914
C    2.6108312353   0.0479962652   0.0527959964
C    3.4530157109  -0.8383471379   0.7027168320
C    3.4172288523  -2.4667377535   3.9510260276
C    2.1107901988   1.4215547596  -1.8104942106
H    0.7045212732  -2.4447523856  -0.4535280710
H   -1.8589783686  -4.0945793500   0.0664182731
H   -0.1579377447  -4.7365118439  -0.0848266195
H    0.5476997771  -3.2944993947   1.8506460015
H   -1.1564814692  -2.6665825502   2.0101249199
H    0.2544612969  -2.3587541528  -2.5194030810
H   -1.9860461897   1.8953757452  -3.5830454786
H   -3.1055705402   0.4339225087  -0.6004424768
H    0.6467973317  -1.2929416261  -4.6787324184
H   -0.4729723676   0.8559053547  -5.2197719030
H   -0.2300906656  -0.0830537760   3.2506140728
H    4.3741359523  -1.1901204834   0.2614070904
H    3.3438995901  -1.6200467035   4.6339404271
H    4.1983610000  -3.1390071387   4.2958316699
H    2.4658785009  -2.9991206902   3.9379942294
H    1.1007499959   1.0394561388  -1.9528280698
H    2.5632717688   1.5847237063  -2.7848702990
H    2.0751144395   2.3699201655  -1.2724934327
H    0.1123123890   1.5946400524   0.2854318201
*