! 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   -1.9530410753   0.3126241796   1.2740629222
O   -1.7030313509   0.3001846127  -2.4779365218
N   -1.8693043456  -0.3329428661  -0.2879578553
C    1.2200894558  -1.0532809641   0.0822010076
C    0.5417911912  -2.4044247814  -0.1321377506
C    2.5978727060  -1.1954414027   0.7234312534
C   -0.6738381839  -2.4076349686  -1.0545457497
C    3.1795918852   0.1143498181   1.2459870560
C   -1.9493502583  -1.7683947786  -0.5200823229
C    3.3534878045   1.2001246471   0.1906931741
C    4.0029250458   2.4568930081   0.7510942189
C   -1.7327670509   0.5939930494  -1.2880347410
C   -1.6555927687   1.9177229505  -0.6876969042
C   -1.7598094348   1.8962175541   0.6502651487
H    0.6050981370  -0.4138663821   0.7207382871
H    1.3051032983  -0.5339431678  -0.8776005347
H    0.2723311407  -2.8367440838   0.8380869744
H    1.2771981058  -3.0906792133  -0.5656372872
H    3.2896402423  -1.6455456438   0.0028126223
H    2.5318057144  -1.9024228972   1.5574443689
H   -0.9399764447  -3.4455504117  -1.2734151009
H   -0.4126030562  -1.9591909299  -2.0151341029
H    4.1503335625  -0.0889859234   1.7101907450
H    2.5378688286   0.4957797661   2.0484538697
H   -2.2352892836  -2.2419018029   0.4207011923
H   -2.7695479137  -1.9506478028  -1.2173443110
H    3.9570648798   0.8120231201  -0.6362986852
H    2.3826171765   1.4619048798  -0.2392953082
H    4.9985929056   2.2486300586   1.1485285092
H    4.1097719709   3.2294526340  -0.0120868306
H    3.4089173927   2.8806844320   1.5638535940
H   -1.5375124912   2.8126681962  -1.2800190920
H   -1.7425316364   2.7365511709   1.3292362275
*