! 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   -1.8783333999   0.5154969809   1.4836053937
O   -2.6356055802   1.6282673793   2.0203021216
O   -2.0695533466  -0.7994516918   2.0684619150
O   -0.0962104088  -1.7938344322   0.1439365818
O    0.4131423380  -0.1073765155   3.3951955691
O   -1.8823045541  -3.0497204019  -0.3451991751
N   -0.2615144671   0.9195358125   1.4691686819
N    1.9441100121   0.3040401629   1.7838450756
N    3.6216267349   0.1162085282   0.2438187703
N    1.5498155090   1.0585254707  -0.3805059745
C   -2.1518273161   0.4200644776  -0.2656451073
C   -1.8720788344  -0.7569788921  -0.9615341875
C   -2.6876286734   1.5267831237  -0.9046831547
C   -2.1547183102  -0.8059445498  -2.3187782989
C   -2.9334587078   1.4699287900  -2.2685780133
C   -2.6694152200   0.3062823404  -2.9710309505
C    0.6651930474   0.3275503002   2.2919666303
C   -1.3067710973  -1.9918226894  -0.3343811662
C    2.3792199708   0.5035909528   0.4844525513
C    4.0634599003   0.2819797759  -0.9994988813
C    1.9653457590   1.1989544213  -1.6408885241
C    3.2466815824   0.8191718107  -1.9911151178
C    5.4605445147  -0.1335332516  -1.3086614554
C    0.9840603599   1.7360403795  -2.6232011042
C    0.5393831155  -2.8919068282   0.8073370317
H   -2.9176344209   2.4284241744  -0.3547042933
H   -1.9592472940  -1.7122300391  -2.8759913555
H   -3.3421541445   2.3338239787  -2.7732047298
H   -2.8685677137   0.2558889133  -4.0324186588
H    2.6316105785  -0.1000897641   2.4061780038
H    3.6061273451   0.9356156375  -3.0037128326
H    5.4679561127  -0.8924371120  -2.0919430801
H    6.0366914267   0.7136926275  -1.6824722791
H    5.9607777968  -0.5346365364  -0.4308697447
H    0.2822022277   2.4190574099  -2.1480065938
H    1.4784849380   2.2463137813  -3.4473365807
H    0.4059568418   0.9114483619  -3.0467598241
H    0.0116101199  -3.1490703243   1.7242786983
H    1.5429269993  -2.5564892319   1.0485487540
H    0.6024340118  -3.7651318242   0.1610203768
H    0.1208275121   1.2107446240   0.5421461669
*