! 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   -1.4784093728   0.4806899277  -1.6732827800
O   -1.6441788251   0.1724702269   2.0710009622
N   -1.6350013674  -0.2796387401  -0.1699227032
C    1.4033353208  -1.4674393940  -0.5055270289
C    0.4793854773  -2.6814975533  -0.4221818246
C    1.9649342581  -1.0061557172   0.8344061748
C   -0.7574335200  -2.5586061896   0.4655796491
C    2.9842689510   0.1232286735   0.7081816082
C   -1.9033507895  -1.7079087069  -0.0642233018
C    2.4028472300   1.4340444200   0.1911165671
C    3.4412094954   2.5419276438   0.1014158498
C   -1.5314725261   0.5570874644   0.9077926215
C   -1.2959089850   1.9095471864   0.4318143947
C   -1.2453858167   1.9939896887  -0.9070562487
H    0.8968948740  -0.6391735495  -1.0033646182
H    2.2409363587  -1.7317960358  -1.1597594485
H    1.0657980198  -3.5271006217  -0.0497651252
H    0.1655072486  -2.9617032287  -1.4329974851
H    2.4367975234  -1.8592487038   1.3332334645
H    1.1561993127  -0.6805278256   1.4961565458
H   -0.4858012287  -2.2278761827   1.4692090126
H   -1.1823471344  -3.5578934135   0.5923203259
H    3.8015837650  -0.1968870702   0.0521715031
H    3.4383390246   0.3046408927   1.6875794594
H   -2.7738591179  -1.8299890676   0.5824032405
H   -2.2061974514  -2.0628706425  -1.0506139843
H    1.9524024279   1.2867034448  -0.7940928191
H    1.5853133881   1.7481580095   0.8471276260
H    3.8869136668   2.7510765274   1.0758497844
H    4.2517569906   2.2707343253  -0.5779913991
H    3.0042522733   3.4715968165  -0.2659361877
H   -1.1769893269   2.7454730130   1.1041612579
H   -1.0824775422   2.8751287466  -1.5100004804
*