! 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    1.1000752973  -0.8726653353  -0.1859015769
O    1.3579478271  -2.2705161592   0.0939968979
O    1.6757256608   0.1457770854   0.6768749644
O    2.7248298306   2.0698082938  -1.4772246306
O    4.4474695477   1.9012364980  -0.0751884164
O   -1.2129801824  -2.2524224426  -1.4907017924
O   -6.3348504406   0.1001659707   2.2792523534
O   -2.1860368025   2.0701910876   2.9571381163
N   -0.5370754760  -0.5647235489  -0.1243563866
N   -2.7640191654  -1.2116538621  -0.2259907072
N   -4.5496982900  -0.5502884538   1.0159784126
N   -2.4460737145   0.4553719498   1.3636321641
C    1.5544825759  -0.5368715992  -1.8878563266
C    3.0295836387  -0.7734831342  -2.0324533305
C    4.0176889329   0.1082730068  -1.5691874590
C    3.4227855678  -1.9971582003  -2.5667937443
C    5.3590334273  -0.2578049618  -1.6600992766
C    4.7600194846  -2.3420986902  -2.6750309169
C    5.7332897252  -1.4686204356  -2.2174790253
C    3.7509766327   1.4342722420  -0.9417073443
C   -1.4753161273  -1.4058058000  -0.6642579902
C   -3.2640926767  -0.3930348835   0.7645588025
C   -5.0563377111   0.2149621087   1.9723966905
C   -2.9657867287   1.2146871235   2.3236270683
C   -4.3005843071   1.1405347603   2.6839293344
C    2.3555501062   3.3236175526  -0.9040096560
C   -7.1258357260  -0.8603619764   1.5845669150
C   -0.8043808701   2.1333108838   2.6124450672
H    1.2276521547   0.4729400822  -2.1204430938
H    0.9867731288  -1.2332880017  -2.5038933262
H    2.6651248084  -2.6918716823  -2.9064360124
H   -0.8657213277   0.1153506320   0.5772360260
H    6.1220825756   0.4174454186  -1.2967879175
H    5.0367568348  -3.2958934680  -3.1043034976
H    6.7810785011  -1.7277306257  -2.2892042488
H   -3.4454733315  -1.8236924423  -0.6557075608
H   -4.7232860679   1.7549822331   3.4657059531
H    3.1445067766   4.0655664688  -1.0268515259
H    1.4708167271   3.6487345520  -1.4446166079
H    2.1144289469   3.2235079683   0.1545342288
H   -7.1782736615  -0.6452151394   0.5170568502
H   -6.7493217021  -1.8734744414   1.7283525214
H   -8.1217425590  -0.7850635952   2.0135460697
H   -0.3755545496   2.8961859836   3.2569551825
H   -0.2969175431   1.1868915222   2.8031108186
H   -0.6604914179   2.4308217492   1.5726507274
*