! 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    1.5504296085   0.8867530015   1.9959060638
O    1.7938943701   2.2913022430   2.2217131111
O    1.3291594748  -0.0030182032   3.1137892936
O    4.1480527252   1.1584910358  -1.2492962305
O    0.8411383091   1.9120894921  -0.7002812762
O   -5.6994541041   0.1356904178  -1.1268244273
O   -3.3846212570  -1.3151273667   2.6260259900
N    2.8038141304   0.3590583165   1.0828347087
N    2.7324112126   0.6267785669  -2.9186264333
N    0.1851683758   0.6563620518   1.0747738944
N   -1.2741836306   1.1197968940  -0.6665553834
N   -3.4808339131   0.6212484888  -0.9048633074
N   -2.3132942655  -0.1166856022   1.0049233560
C    2.7613421289  -0.8604496993   0.3751454847
C    2.9814542203  -0.8724684064  -1.0091648291
C    3.3142196308   0.3930783820  -1.7341370639
C    2.5251690696  -2.0542558909   1.0483273229
C    3.0173464965  -2.0939005838  -1.6758767501
C    2.5266734750  -3.2551791810   0.3578850838
C    2.7878718366  -3.2822528565  -1.0034980720
C    3.1363156752   1.8068376304  -3.6568937731
C    1.4898498396   0.0288067046  -3.3623645756
C   -0.0189924096   1.2804848334  -0.1251365849
C   -2.4000551876   0.5099084875  -0.1562200201
C   -4.5812565555   0.0541936045  -0.4309465692
C   -3.4232528481  -0.6820008162   1.4690099776
C   -4.6223898550  -0.6295295468   0.7793557931
C   -5.6928492043   0.8421013350  -2.3643069779
C   -2.1535565422  -1.3739944948   3.3416461616
H    3.2891322777   1.1135700658   0.6014999350
H    2.3699215438  -2.0571340774   2.1174794185
H    3.2330193073  -2.1164945427  -2.7365316529
H    2.3476008430  -4.1759749223   0.8968504290
H    2.8198904504  -4.2216602570  -1.5384241661
H   -0.6150414420   0.1587667862   1.4919579291
H    2.8525733565   1.6816790326  -4.7004812121
H    4.2133194896   1.9479414537  -3.6163356383
H    2.6497669742   2.7069881331  -3.2733769787
H    1.0867105792  -0.6645440494  -2.6317402906
H    0.7453626640   0.8111291088  -3.5205416836
H    1.6242358457  -0.5043766050  -4.3047432238
H   -5.5259123398  -1.0862490226   1.1560853352
H   -5.4164323963   1.8881005495  -2.2311877896
H   -6.7120690263   0.7867386762  -2.7376697229
H   -5.0203106644   0.3820987273  -3.0884138014
H   -2.3638460698  -1.9457178280   4.2415845253
H   -1.8063485660  -0.3813257333   3.6309804144
H   -1.3791090303  -1.8891858791   2.7720829201
H   -1.4072319359   1.5822554935  -1.5561326572
*