! 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   -2.1038853996  -0.4691154043   0.0838229271
O   -0.5404815577  -0.6321353725   0.5822476883
O   -2.0760662118  -0.1175806374  -1.3130282002
O   -2.8062127551   0.3405503610   1.0442916860
N    2.0735868179   2.4129267159   0.1868424434
N   -0.1412006135   1.5927451857   0.2792971341
N   -2.5851503607  -2.0117067599   0.2389655831
N    0.2778492472   3.8231269323  -0.0213745978
C    2.1821189820  -1.3393263872   0.6686889133
C    2.2273830379  -2.0948008515  -0.6614136855
C    1.6956519266   0.0722971305   0.5205706935
C    2.6843907083  -3.5384849428  -0.5030156290
C    2.5354126563   1.1825093312   0.3686644185
C    0.3476247478   0.3942683124   0.4509088742
C    2.7130709666  -4.2943873651  -1.8223447416
C    0.7487794367   2.5779429816   0.1497974239
C    4.0226999666   1.0260949410   0.4005865240
C   -1.1225500349   4.1421566263  -0.1904051209
C   -2.0156777099  -2.9908557463  -0.6803458094
C   -2.8096379367  -2.5217195373   1.5875885615
C   -1.6697197125   3.8197395252  -1.5716354357
H    1.5449275897  -1.8838238971   1.3703787583
H    3.1775713618  -1.3417693589   1.1179458305
H    2.8959895577  -1.5724899106  -1.3536673198
H    1.2367174739  -2.0750484301  -1.1269995843
H    3.6792278537  -3.5573339275  -0.0473233732
H    2.0207044247  -4.0544744013   0.1982125616
H    3.3930689396  -3.8252223468  -2.5363355156
H    3.0425168222  -5.3256090901  -1.6861761320
H    1.7240370247  -4.3253210871  -2.2844501893
H    4.5086096201   1.9752533189   0.1860806084
H    4.3649420802   0.2919980509  -0.3302621317
H    4.3630899971   0.6840793333   1.3800232885
H    0.9612253969   4.5380327525  -0.2076699922
H   -1.7030986539   3.6159220894   0.5681797558
H   -1.2297866961   5.2072698571   0.0139680154
H   -1.8933520264  -2.5750880234  -1.6761375353
H   -2.7118388207  -3.8241808768  -0.7551539866
H   -1.0545787297  -3.3744992251  -0.3291545980
H   -3.4558914263  -3.3936696263   1.5070045887
H   -1.8806772032  -2.8230773055   2.0774578237
H   -3.3208644658  -1.7901626249   2.2059010965
H   -2.7113102325   4.1366015667  -1.6459837816
H   -1.6348182180   2.7488351264  -1.7707559198
H   -1.1080264925   4.3361814517  -2.3514065781
*