! 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   -1.1957614665   0.5078707243  -1.6580069612
O   -3.0283563160  -0.1675788495   1.5562090587
N   -1.9992457557  -0.3925654667  -0.4716226808
C    1.0423957605  -1.0578154931   0.6115939061
C    0.4395986472  -2.2307080971  -0.1575721853
C    2.3743621199  -0.5916898128   0.0409742107
C   -0.9974866856  -2.5771694330   0.2379889921
C    2.9844159926   0.5660271527   0.8201608032
C   -2.0751982417  -1.8421249811  -0.5497937910
C    4.2832493226   1.0859011208   0.2174509297
C    4.8776180701   2.2451584289   1.0030375551
C   -2.4423223014   0.3345982374   0.6043920311
C   -2.0929540619   1.7317001970   0.3949645285
C   -1.4328178676   1.9432657179  -0.7547706125
H    1.1719333434  -1.3522368692   1.6586374717
H    0.3542770551  -0.2087016259   0.6291133565
H    1.0739916319  -3.1058955335   0.0054183391
H    0.4896362311  -2.0365175952  -1.2351673781
H    2.2274289062  -0.2882803231  -1.0016334776
H    3.0800961433  -1.4294747260   0.0160203885
H   -1.1453341913  -2.4101861166   1.3082473057
H   -1.1818986699  -3.6413755816   0.0716228613
H    3.1636507586   0.2545849542   1.8552858432
H    2.2592311970   1.3861355307   0.8738498207
H   -3.0649226439  -2.1371340621  -0.1994616668
H   -2.0249689505  -2.1236771543  -1.6029761019
H    5.0113960874   0.2705955004   0.1619471613
H    4.1024424759   1.4001182178  -0.8154236529
H    5.1083765120   1.9537598507   2.0299115402
H    5.8023980859   2.6063185254   0.5501900477
H    4.1858709249   3.0889973134   1.0507253135
H   -2.3458310250   2.5018382222   1.1081730303
H   -1.0651234785   2.8818148677  -1.1438798176
*