! 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    1.8560482163  -0.8834731536  -1.4786476042
O    2.3423456420  -2.1179860529  -2.0456608569
O    1.9009924514   0.3316949984  -2.2568473337
O    1.8704214827   2.4740181157   1.7970716409
O    0.6697102489   1.6268259604   0.1072165133
O    0.6364971773  -2.8402979825   0.3202110310
O   -2.9186697424   1.8160434313  -1.9660900959
O   -5.5919384327  -0.3015877869   1.1795429746
N    3.6613833199  -1.4035953438   0.5477708956
N    0.2709143101  -1.0574455859  -1.0351901117
N    4.1512145284  -0.9195120431   1.6796080177
N   -1.4145183954  -1.8960574952   0.3219772114
N   -2.1407142910  -0.0211902978  -0.8499116135
N   -3.5013318190  -1.1052896687   0.7426544750
C    2.6925037883  -0.6114029285   0.0544955086
C    2.5534663193   0.4576956474   0.9295912489
C    3.5006420011   0.1968413979   1.9263845009
C    4.2094771199  -2.6499371896   0.0441020729
C    1.5972930831   1.5654801045   0.8756766352
C   -0.1154691212  -1.9917395887  -0.1094298095
C    1.0046699700   3.6167697835   1.9037395801
C   -2.3889158742  -0.9577536241   0.0483777395
C    1.3295964370   4.6768089179   0.8773244893
C   -3.1089767250   0.8615147458  -1.0759734934
C   -4.4567767546  -0.2167169068   0.5104841709
C   -4.3229196524   0.8154783376  -0.4103031638
C   -1.6763705416   1.8827997118  -2.6632035523
C   -5.7436039783  -1.3345924090   2.1487204053
H    3.7209965569   0.7740940226   2.8101916879
H   -0.3849826149  -0.2926483278  -1.2481948925
H    4.9338755326  -2.9873080943   0.7775905003
H    4.7123048439  -2.5006748851  -0.9072102212
H    3.4313230623  -3.3992131751  -0.0609699994
H    1.1766671735   3.9924118940   2.9109519261
H   -0.0385119568   3.3041446095   1.8371643693
H    2.3679270570   5.0002287701   0.9541079172
H    1.1441007766   4.3384657591  -0.1414486091
H    0.6969397569   5.5469148325   1.0569270130
H   -5.1090051485   1.5333966986  -0.5936498892
H   -1.7686214349   2.7253130576  -3.3436835219
H   -0.8442942000   2.0666810372  -1.9842158383
H   -1.4900123795   0.9793330375  -3.2448779839
H   -5.0042618159  -1.2523666262   2.9456814759
H   -6.7370882146  -1.1989219432   2.5682328862
H   -5.6770690896  -2.3251862824   1.6986749068
H   -1.6764725750  -2.5881002949   1.0119763599
*