! 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   -2.0181977202   2.2259315286   0.7860347241
O   -3.2609766507  -1.1524105169  -0.8633234608
O   -3.2347436489   2.2059562352   1.5593423931
O   -1.3702487326   3.4806723461   0.4803546805
O   -2.0767557786  -0.4659587439   2.0856035066
O    3.9909487941  -2.4080758283  -0.0250626385
O    3.2141282657   2.1647687058  -0.0083030302
N   -2.3430713109   1.4099338087  -0.6197251579
N   -0.8140606540   1.3495000878   1.5429509646
N    0.1414896775  -0.7636381781   1.7959363155
N    2.0712705676  -1.5898091219   0.9106457868
N    1.6858862737   0.7386032443   0.9250157722
C   -1.6659804989  -2.8515335533  -0.5560593677
C   -2.6252491290  -3.9992514786  -0.7938815434
C   -2.4161206721  -3.5118771168   0.5822959231
C   -2.0893537022  -1.4940545205  -0.9430400828
C   -1.0635507231  -0.5322750444  -1.4324867509
C   -1.2485871338   0.8611694881  -1.3317345874
C    0.0846272595  -1.0030427066  -2.0700250293
C   -0.3144892422   1.7252159646  -1.8870770165
C    1.0275105223  -0.1368025907  -2.5970237668
C    0.8212803836   1.2299595977  -2.5092001532
C   -0.9940628146   0.0095346179   1.8226943640
C    1.3542996790  -0.5152676646   1.1752003361
C    3.2244091206  -1.3780932428   0.2901401396
C    2.8387725122   0.9336270814   0.2912580526
C    3.6748249285  -0.1116070741  -0.0600424734
C    3.5384275795  -3.7270675924   0.2726432464
C    2.3853317447   3.2600020134   0.3736347003
H   -0.6144955394  -3.0888283270  -0.6211906677
H   -3.5584864811  -3.7628426435  -1.2880818840
H   -2.1758352240  -4.9370129081  -1.0905850678
H   -1.8145889249  -4.1030684853   1.2593276153
H   -3.2003218842  -2.9341623637   1.0516036199
H    0.2395739461  -2.0665603997  -2.1846723827
H   -0.4779030204   2.7924747950  -1.8462646615
H   -3.1315603823   0.7717851906  -0.5233797048
H    1.9071483809  -0.5302619962  -3.0863624448
H    1.5370318425   1.9194916156  -2.9354708781
H   -0.0308822025  -1.7386972803   2.0054690385
H    4.6123999944   0.0478279609  -0.5717904727
H    2.6007091289  -3.9544840740  -0.2336368524
H    3.4164676241  -3.8803074411   1.3441564425
H    4.3136612283  -4.3917543423  -0.0977594476
H    2.9173872088   4.1539341070   0.0611953125
H    2.2328427298   3.2957723321   1.4521551469
H    1.4210737272   3.2335929812  -0.1336131894
H    0.1512029123   1.6212295797   1.2990910085
*