! 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   -1.8003767275   1.4268172019  -0.1517748101
F    0.9993456263  -2.5837600639  -1.8021212421
F    1.2850004018  -2.5890436612   0.3280787116
F    0.3861681765  -4.2908942289  -0.6406450465
O   -1.7263033042   1.9926521888  -1.4817401090
O   -2.7591518008   1.9129430051   0.8134448445
O   -5.2941154237  -0.5711780471   0.8578160353
O   -4.7618621303   0.6447732946  -0.9484865476
O   -0.6955361785   0.4697263823   2.3982206111
O    5.9611847605   0.8140979280   1.1536443377
O    3.1393545978   2.4790639276  -2.1352955290
N   -0.8737839182  -1.0075543172  -0.4337038212
N   -0.2652076803   1.5609522859   0.4490936924
N    1.4573687290   0.8280407269   1.8243711749
N    3.7053224023   0.8238246320   1.4923694820
N    2.2778925143   1.6727235515  -0.1803634031
C   -1.9978429750  -0.3612135616  -0.2755095017
C   -3.2385913076  -0.9719592322  -0.1454417469
C   -0.9013576653  -2.3284308881  -0.4601305405
C   -3.2515294411  -2.3587581484  -0.1473967208
C   -2.0647626893  -3.0581856511  -0.3065823069
C   -4.5092393319  -0.1925437989  -0.1233743441
C    0.4522079435  -2.9604094665  -0.6456864895
C    0.1046281254   0.9224714596   1.6112808068
C    2.5205066050   1.1264049820   0.9985121046
C    4.7474644928   1.0971449444   0.7200919295
C    3.3311426052   1.9398514725  -0.9468252050
C    4.6271235523   1.6695587320  -0.5413739106
C   -6.5727529734   0.0664068430   0.9625589146
C    6.1106427838   0.2102075518   2.4357487730
C    1.8078568583   2.7523395245  -2.5649506138
H   -4.1814792516  -2.8998420170  -0.0385566843
H   -2.0705548401  -4.1380980533  -0.3082069372
H    1.7100787037   0.3901500792   2.7008751621
H    5.4836049146   1.8861457166  -1.1629857155
H   -6.4657334240   1.1425000515   1.0947896364
H   -7.1864588278  -0.1370478304   0.0854857352
H   -7.0439331358  -0.3610640221   1.8424512641
H    5.6084074985  -0.7559199901   2.4878675031
H    5.7351674352   0.8534676529   3.2317603029
H    7.1796464068   0.0651337089   2.5680233436
H    1.2116612741   1.8417966716  -2.6378971382
H    1.3121515259   3.4717318486  -1.9123464112
H    1.9028408471   3.1870513644  -3.5563046846
H    0.4952641988   1.7818156559  -0.2127374558
*