! 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   -2.0317551371   0.9940094635   1.4099860099
O   -1.8853037122  -0.0535584187   2.3962039325
O   -2.7178607418   2.2150253560   1.7639889387
O   -1.1293663314   2.7824887208  -0.7100800926
O    5.1544689317   0.4859158807  -1.7551887076
O    3.0849854687  -0.8830420436   2.1661291668
N   -3.8747777844   0.8137155577  -0.6447002175
N   -0.4874646956   1.3427115476   0.9227076707
N   -4.2665126498   0.0306072186  -1.6331961569
N   -1.3625326495  -3.0280705229  -0.9484671581
N   -0.2837385378  -1.5656429723   0.2872618060
N   -0.2107615491  -3.4739667886  -0.5272341406
N    1.0137145383   2.0790342275  -0.6956648067
N    0.4476989901  -2.6274999741   0.2072280185
N    3.0839126102   1.2983166760  -1.2238150008
N    2.0460017807   0.6131151677   0.7818259023
C   -2.7909570858   0.3038720604  -0.0182767362
C   -2.4717160414  -0.8882473327  -0.6516227826
C   -3.4390689659  -0.9945097902  -1.6558664252
C   -1.3904196544  -1.8181287354  -0.4233976436
C   -4.6079995676   2.0429305137  -0.3990614361
C   -0.2586845806   2.1147979186  -0.1896879738
C    2.0932019733   1.2869738830  -0.3516549799
C    0.2849932892  -4.7960319968  -0.8384393919
C    4.1229656874   0.5291676425  -0.9285940227
C    3.0857912939  -0.1682692784   1.0543004324
C    4.1852673254  -0.2541101108   0.2173969001
C    5.1181985317   1.2623207831  -2.9506723496
C    1.9837085021  -0.7691021004   3.0657491792
H   -3.5497221479  -1.7742088333  -2.3918124207
H    0.2606243707   0.6949430822   1.2098155312
H   -3.9514822370   2.9042223596  -0.4658235023
H   -5.0975161120   2.0208749966   0.5699769156
H   -5.3640360265   2.1139389351  -1.1728293706
H    1.2734318765  -4.8989005347  -0.4052977211
H    0.3421774831  -4.9193408419  -1.9158008732
H   -0.3795814936  -5.5449665948  -0.4172556945
H    5.0339658221  -0.8832025807   0.4416355974
H    6.0556473333   1.0576664204  -3.4600067532
H    5.0523752007   2.3285447633  -2.7372504643
H    4.2897623195   0.9709960432  -3.5953320824
H    1.0505498382  -1.0958314648   2.6081637813
H    1.8736110844   0.2488660998   3.4391758913
H    2.2168780280  -1.4277483590   3.8975304387
H    1.1344939582   2.6223530181  -1.5404373911
*