! 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    1.9701297712  -0.7377583690  -1.2886285504
O    2.3557422283  -1.9353983001  -1.9964910481
O    2.0942238661   0.5484865194  -1.9330874409
O    1.1303777515   1.6986239021   0.5329369974
O    2.6527697324   2.5365665401   1.9460587811
O    0.6539086256  -2.7856576748   0.3092242322
O   -2.6425339155   2.1096330499  -1.5538919226
O   -5.7335363961  -0.5750628693   0.7675248010
N    3.6970689101  -1.6482501751   0.6624989217
N    0.3812736854  -0.8459589724  -0.8315299343
N    4.2810524345  -1.3079619999   1.8008277171
N   -1.3957879570  -1.8484042762   0.2837418365
N   -2.0586880349   0.1709159763  -0.6546426250
N   -3.5610114907  -1.2171292300   0.5241729567
C    2.8516489312  -0.6881682559   0.2387374812
C    2.9068053709   0.3424927166   1.1676817222
C    3.8246061488  -0.1157103124   2.1177145034
C    4.0547446402  -2.9261863697   0.0711855103
C    2.2319713269   1.6426297459   1.2521930485
C   -0.0691740056  -1.8852630956  -0.0610811591
C    0.4360817427   2.9532281780   0.4231585767
C   -2.3716419040  -0.9099334689   0.0273114856
C    1.0697220576   3.8526346209  -0.6114530727
C   -3.0391511366   1.0521736614  -0.8685004229
C   -4.5216808174  -0.3398115307   0.3052833504
C   -4.3240183597   0.8487084942  -0.4018652982
C   -3.5811256830   3.1411613016  -1.8267821349
C   -5.9715854591  -1.7822842978   1.4875817863
H    4.1512019222   0.3801194585   3.0180939574
H   -0.2565352308  -0.0629324907  -1.0309216922
H    4.7082485716  -3.4199215253   0.7821416687
H    4.5894146132  -2.7868489589  -0.8641155607
H    3.1742131346  -3.5384634130  -0.0915352203
H    0.3769609154   3.4387669982   1.3981726617
H   -0.5731906442   2.6785517834   0.1240914152
H    2.0682549544   4.1785634134  -0.3215228291
H    1.1322178135   3.3582444204  -1.5803032202
H    0.4532324024   4.7443729543  -0.7307240383
H   -5.1383098644   1.5395580677  -0.5586748566
H   -3.0407240440   3.9023975295  -2.3827785015
H   -4.4096948148   2.7800323379  -2.4389312182
H   -3.9694645267   3.5844163400  -0.9078611103
H   -5.7772464460  -2.6618690623   0.8739264269
H   -5.3685216089  -1.8362273388   2.3939713617
H   -7.0239443971  -1.7592143818   1.7575997133
H   -1.7010751731  -2.6383490088   0.8370073422
*