! 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    1.1620785388   1.5058447467   1.5880641815
F    0.4627595593  -2.7570627794  -2.5937610211
F   -0.0874537537  -2.4720199922  -0.5339699214
F    1.6667323175  -3.6163998737  -1.0290102794
O    1.1886960882   0.4366063389   2.5708923781
O    0.9161338167   2.8613280394   2.0341158191
O    0.1871227322   2.7573319125  -0.9198300002
O   -3.2502139416  -1.7548743846   1.7847658297
N   -0.0470034527   1.0306914974   0.5367300451
N   -1.6648317882   1.4731875322  -1.0757826583
N   -3.7445865237   0.5897098305  -1.3599371352
N   -2.3826022605  -0.1799581455   0.3922956908
N   -4.5470775143  -1.0510847051   0.1209701090
C    3.1342604695   0.3140331913   0.0335738826
C    2.4410803938  -1.0238952121   0.0292815481
C    2.6359974404   1.4891877399   0.6067297503
C    1.7873018984  -1.2713406751  -1.3335954481
C    4.3466236034   0.4126348817  -0.6448504123
C    3.3071641003   2.7023479321   0.4959732605
C    0.9627495742  -2.5272834504  -1.3718401392
C    5.0286103117   1.6127392932  -0.7577276917
C    4.5061236698   2.7642467477  -0.1902824140
C   -0.4591679616   1.8271041866  -0.4998572324
C   -2.6242400370   0.5907766734  -0.6598551428
C   -4.6789094598  -0.2538613763  -0.9293067033
C   -3.3815310234  -0.9729400321   0.7427275749
C   -5.9501990061  -0.3129079522  -1.6970737910
C   -2.0365977539  -1.7193537086   2.5357600344
H    3.1917395940  -1.7927323963   0.2181002435
H    1.7145647257  -1.1116340832   0.8321007420
H    1.1399391621  -0.4380961262  -1.6118258996
H    2.5512531753  -1.3433615024  -2.1102937588
H    4.7668195666  -0.4797075833  -1.0931810591
H    2.9032100565   3.6002705993   0.9402686407
H    5.9696514783   1.6466385271  -1.2903992822
H    5.0260764004   3.7083160834  -0.2764099902
H   -0.7046965852   0.3143988255   0.8744233157
H   -1.9238626019   2.0405186418  -1.8735643933
H   -5.8124039420  -0.9442411194  -2.5779783070
H   -6.7525331343  -0.7395831815  -1.1005013381
H   -6.2385132246   0.6753990898  -2.0504412755
H   -1.1873919702  -2.0521461992   1.9394214396
H   -2.1815221202  -2.4141477993   3.3580354121
H   -1.8436148053  -0.7261747916   2.9416013017
*