! 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 "WATER"
end
*xyz 0 1
S   -2.2328432431   1.0052120082  -1.4297033633
O   -2.8968325518   2.2622494283  -1.6860433518
O   -2.1907940168  -0.0004587530  -2.4669040092
O   -1.1361979670   2.6712554858   0.7023712004
O    4.8884964570  -0.2767193422   1.5302890418
O    2.6709908061  -1.2093817058  -2.4365914133
N   -4.0231299180   0.6969564512   0.6525724188
N   -0.6494013547   1.2666694136  -1.0138284125
N   -4.2113262065   0.0457314907   1.7868099799
N   -0.2669465489  -1.7098532282   1.6888755670
N   -0.5972857146  -1.8667684394  -0.4809268859
N    0.6752523729  -2.3792859507   1.0816250008
N    0.9500455168   1.8187012291   0.5843035523
N    0.5041454649  -2.4828109954  -0.2029666494
N    2.9232282417   0.7896670194   1.0544392882
N    1.8033848924   0.3167282596  -0.9691974881
C   -2.8775702015   0.3117603218   0.0535314242
C   -2.2970458925  -0.6580260093   0.8550656834
C   -3.1842811723  -0.7681261977   1.9299338132
C   -1.0618287515  -1.3932599067   0.6844775420
C   -4.9917163231   1.7000668257   0.2481601335
C   -0.3311019155   1.9735677973   0.1233789768
C    1.9327392524   0.9287941600   0.1943558685
C    1.8065357735  -2.9616803044   1.7701149470
C    3.8689222598  -0.0766395210   0.7139675240
C    2.7533785035  -0.5578872464  -1.2921660168
C    3.8396861624  -0.8038350485  -0.4698751885
C    4.9420963174   0.4399945340   2.7627980781
C    1.5691788858  -0.9570847529  -3.3070824793
H   -3.1118637834  -1.4213791055   2.7843588656
H    0.0818081878   0.6649721636  -1.4222887810
H   -5.3301474343   1.5271563665  -0.7684197227
H   -4.5737324902   2.6987354386   0.3362789746
H   -5.8387659106   1.6090743206   0.9185040779
H    1.4682602626  -3.7708185392   2.4119428756
H    2.2973396545  -2.2055352763   2.3758147613
H    2.4957587049  -3.3485859024   1.0280081009
H    4.6117968920  -1.5120593154  -0.7318814706
H    5.8509693957   0.1060808543   3.2549203187
H    4.0868694547   0.2124502053   3.3984463778
H    4.9964529508   1.5157732075   2.6011265914
H    1.7341709056  -1.5867707505  -4.1765832585
H    1.5380191035   0.0849210872  -3.6250457501
H    0.6193679007  -1.2335091158  -2.8493290581
H    1.1357037519   2.3074876795   1.4505545459
*