! 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    1.7506824628  -0.7997338340   1.5752577577
O    1.7409229398   0.4638696054   2.2739647631
O    2.2169671876  -1.9879966942   2.2477948102
O    2.1827064994   2.5650542256  -1.6064814462
O    0.6794535972   1.6376379327  -0.2287177184
O    0.6302907349  -2.8875083717  -0.1524523926
O   -2.9979395289   1.9252033566   1.6072699240
O   -5.5604349699  -0.4436751015  -1.4525733965
N    3.6333442907  -1.4510077993  -0.3426026889
N    0.1947010484  -1.0174431114   1.0583640240
N    4.2198304472  -0.9984780692  -1.4399629005
N   -1.4255338063  -1.9653359292  -0.3032337219
N   -2.1912666409  -0.0012579728   0.6796652679
N   -3.4936041642  -1.2128388742  -0.8681160198
C    2.6737310527  -0.6089378346   0.0825949765
C    2.6469846863   0.4605699340  -0.8015596840
C    3.6457978820   0.1499400885  -1.7303058228
C    4.0862174851  -2.7159965153   0.2057221332
C    1.7272151637   1.6011561179  -0.8244277732
C   -0.1437205757  -2.0173982745   0.1850973370
C    1.3815300131   3.7487460442  -1.7666863098
C   -2.4078927284  -1.0089958930  -0.1469319877
C    1.5254227078   4.6983751056  -0.6000644200
C   -3.1600838699   0.9027978668   0.7900491268
C   -4.4504515625  -0.3032024539  -0.7518868302
C   -4.3441132590   0.8070405359   0.0777868621
C   -1.7896398976   2.0305747286   2.3578464392
C   -5.6925045500  -1.5715918690  -2.3126082337
H    3.9506139703   0.7100722087  -2.6000148888
H   -0.4800423539  -0.2480684566   1.1874978888
H    4.5831219310  -2.5716063346   1.1610533927
H    4.7960346455  -3.1258393974  -0.5047281059
H    3.2563983278  -3.4052748755   0.3199594444
H    0.3383663675   3.4757087718  -1.9330343069
H    1.7567566912   4.2053267449  -2.6808088257
H    1.1072068905   4.2917326524   0.3200436786
H    2.5701507375   4.9559449433  -0.4241745238
H    0.9903757040   5.6212114872  -0.8277509197
H   -5.1307275721   1.5424190775   0.1638594805
H   -1.9093249698   2.9113400897   2.9833974387
H   -1.6342705620   1.1623189302   2.9994791920
H   -0.9260180902   2.1717575721   1.7086878722
H   -6.6661970792  -1.4678502145  -2.7843661700
H   -4.9212994698  -1.5861208528  -3.0830925986
H   -5.6616815136  -2.5091190508  -1.7570124793
H   -1.6590082452  -2.7123866527  -0.9443654766
*