! 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    1.2270123286   1.5482174470   1.6402945341
F    2.0478358588  -3.7318889797   0.5253855779
F    2.6489545047  -4.3201340058  -1.4553415848
F    0.8002362880  -3.2581590706  -1.1598986250
O    1.3710587854   0.4151666021   2.5355233652
O    1.0909577644   2.8732313949   2.2083905257
O   -0.0429075811   2.9984773187  -0.6025256988
O   -5.9378594411  -0.3071677128  -1.1223033702
N   -0.1389469027   1.1795008367   0.7547965650
N   -1.8762820202   1.6873350046  -0.7053506910
N   -2.4025402800  -0.1586643084   0.6085740805
N   -3.9141772363   0.7142869232  -0.9643485974
N   -4.5162539180  -1.1376784261   0.3669130276
C    2.9146442469   0.4266323543  -0.2737488461
C    2.2023350853  -0.8962895983  -0.1276557463
C    2.5361287835   1.5737091809   0.4447864271
C    2.8149664929  -2.0313779393  -0.9385348087
C    3.9828567935   0.5775264108  -1.1525700395
C    3.1873959430   2.7902957374   0.2932682918
C    2.0780706195  -3.3293900168  -0.7546480248
C    4.6450000893   1.7874561329  -1.3081115292
C    4.2516480725   2.8984682705  -0.5851664792
C   -0.6375488615   2.0274753515  -0.1958193189
C   -2.7499927560   0.7053565880  -0.3308438820
C   -3.3269608485  -1.0679881560   0.9283417803
C   -4.7521797925  -0.2243125698  -0.5728845886
C   -2.9629822081  -2.0617591423   1.9711891233
C   -6.2958078822   0.6316538400  -2.1363548972
H    2.1900986738  -1.1746504260   0.9257094389
H    1.1594479102  -0.7629207078  -0.4264127936
H    2.8081562523  -1.8036137572  -2.0063394583
H    3.8538038333  -2.1981903986  -0.6462651881
H    4.3215204940  -0.2642308492  -1.7392549998
H    2.8719604303   3.6582136834   0.8537326136
H    5.4723425176   1.8540941854  -2.0021898164
H    4.7596943985   3.8458360832  -0.7009267726
H   -0.7439588383   0.4078685139   1.0775735065
H   -2.2133938988   2.3133146448  -1.4261839175
H   -2.2340589833  -2.7684398045   1.5687683961
H   -2.4949055755  -1.5715120649   2.8241754638
H   -3.8335275259  -2.6198779602   2.3049675570
H   -5.6433576281   0.5490189499  -3.0052346182
H   -6.2715470179   1.6544273262  -1.7612804074
H   -7.3122287558   0.3776194071  -2.4238151373
*