! 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    1.2031467588   1.3842151277   1.6092862561
F   -0.0267302362  -2.4410117475  -0.6171512493
F    1.7043101472  -3.5923345669  -1.1731678394
F    0.4704656198  -2.6977598893  -2.6940562639
O    1.2715922070   0.2677477715   2.5346582177
O    0.9404983904   2.7091391386   2.1283746433
O    0.1685391897   2.7329988756  -0.8142136532
O   -3.2919564402  -1.7999980334   1.8234545732
N   -0.0228852345   0.9363637471   0.5589217424
N   -1.6700404474   1.4360741526  -1.0096006485
N   -3.7748646523   0.6104417690  -1.2713605340
N   -2.4011655803  -0.2285594919   0.4408029743
N   -4.5949811396  -1.0345075096   0.1935368791
C    3.1768106649   0.3242522545  -0.0442187864
C    2.5228376586  -1.0316531551  -0.0872210426
C    2.6562294014   1.4553962150   0.5936548856
C    1.8380296086  -1.2438945232  -1.4405694798
C    4.3666996068   0.4930922234  -0.7487251222
C    3.2855725982   2.6941620619   0.5219379453
C    1.0019627128  -2.4922426408  -1.4811695372
C    5.0064671261   1.7192424001  -0.8233896469
C    4.4633483338   2.8262851535  -0.1901958752
C   -0.4623970342   1.7764640562  -0.4307518398
C   -2.6429807207   0.5682935213  -0.5916837280
C   -4.7244309246  -0.2158351873  -0.8395114252
C   -3.4166375125  -0.9984722554   0.7959169422
C   -6.0114698757  -0.2215730301  -1.5834902405
C   -2.0716381897  -1.7999717136   2.5643710521
H    3.2967236539  -1.7880903457   0.0533746859
H    1.8196396186  -1.1693119581   0.7293592807
H    1.1901500688  -0.4003325493  -1.6848310587
H    2.5825128079  -1.3036400348  -2.2368402942
H    4.8032326571  -0.3633855506  -1.2485078179
H    2.8631597101   3.5563847485   1.0170856457
H    5.9311467005   1.8091079854  -1.3780133364
H    4.9511374081   3.7897157252  -0.2462529740
H   -0.6635202882   0.2000906293   0.8800698720
H   -1.9402061842   2.0300243730  -1.7840426643
H   -6.8044064247  -0.6802186005  -0.9981897739
H   -6.3007786382   0.7896134036  -1.8654654965
H   -5.8964312784  -0.7932290180  -2.5071633846
H   -1.8506586276  -0.8145051214   2.9745342057
H   -1.2359450464  -2.1495087636   1.9581761669
H   -2.2277574452  -2.4967675428   3.3829776822
*