! 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    1.6708735268  -1.5908650482   1.1809059902
F    3.7999746057   1.3501884330   1.6742268813
O    1.3447197924   2.4998881642  -0.6019643893
O    1.6640409992  -0.6488910600   2.2832488544
O    2.1358973091  -2.9415683737   1.4014005199
O    0.6023895193   4.2909800758  -2.3965933287
O   -0.2222570065   1.0319547173  -1.2108656937
O    0.3708012799  -3.1353421429  -0.9903474605
O   -3.1097421415   0.8668514904   2.3725482551
O   -6.1809348943  -1.6988355332   0.0163838910
N    3.2150878828   0.8417110203  -1.6304075850
N    0.0880268928  -1.6176415985   0.6761598208
N   -1.7197832202  -2.4219612113  -0.5369871451
N   -2.3910812250  -0.7689921304   0.9514570099
N   -3.9461260363  -2.0607126695  -0.2625623970
C    1.9337118095   1.5329663567   0.2541507436
C    2.5698295551   0.4208892907  -0.5541980799
C    3.0074824421   2.2984291438   1.0340784815
C    2.5550647672  -0.9335582915  -0.2123163640
C    2.4374635009   3.2470933215   2.0556236471
C    3.2330925458  -1.8456643038  -1.0106769519
C    3.9004731302  -1.3832625139  -2.1281988795
C    3.8535850745  -0.0276319178  -2.3991175520
C    0.2801017267   2.1223953056  -1.2977792350
C   -0.3609635428  -2.4329437107  -0.3281250867
C   -0.2671084147   3.2280978492  -2.1761250965
C   -2.7219224895  -1.7137080484   0.0880164437
C    1.6184058928   4.0071573244  -3.3346456602
C   -3.3897943764  -0.0981783284   1.5152183581
C   -4.9324174108  -1.3921199080   0.3164197604
C   -4.7182550455  -0.3700753715   1.2348809928
C   -1.7470397562   1.2121745972   2.5977848920
C   -6.4260029446  -2.7567560845  -0.9064287558
H    1.1809405763   1.1549118946   0.9447246896
H    3.6461387845   2.8289161688   0.3229358580
H    3.2386109062   3.7582947543   2.5892725161
H    1.8284894019   4.0109835953   1.5737036754
H    1.8180406498   2.7241012978   2.7858007031
H    3.2459721930  -2.8984043226  -0.7699839625
H    4.4402945541  -2.0600919159  -2.7744574659
H   -0.5922167510  -0.9846820678   1.1184538290
H    4.3565914164   0.3774791295  -3.2690141177
H   -1.1547604059   3.6198721882  -1.6683965095
H   -0.6180877977   2.7642434851  -3.1070127371
H    1.2030239860   3.7377732387  -4.3124173495
H    2.2144311658   4.9111035868  -3.4557111507
H    2.2845247067   3.2010043578  -3.0103821725
H   -5.5297156986   0.1747347950   1.6948179155
H   -1.7643495700   2.0421102444   3.2990570194
H   -1.1848705899   0.3902322449   3.0433288677
H   -1.2643441628   1.5397430043   1.6755085996
H   -6.0111380061  -2.5392363287  -1.8906441997
H   -6.0239122397  -3.7050204978  -0.5494075749
H   -7.5074796916  -2.8336576080  -0.9831286026
H   -2.0357603327  -3.0781787545  -1.2390082825
*