! 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   -0.7116154055   1.0720837973  -1.0311033166
O   -3.8117663885  -0.5626004626   0.3395954814
N   -1.8045530786  -0.1752692897  -0.6870097438
C    1.5861040714  -1.7920454484  -0.3212965564
C    0.4507165712  -1.7602648256   0.6960174159
C    2.9138940638  -1.2636036783   0.2150773843
C   -0.8692435634  -2.3208766760   0.1764376813
C    2.9101343061   0.2261738627   0.5388655585
C   -1.4858853637  -1.5621496031  -0.9912138134
C    4.2737545425   0.7425948108   0.9805458073
C    4.2638931461   2.2287082335   1.3052219284
C   -2.9287993767   0.2188512227  -0.0116865224
C   -2.8746247436   1.6567518893   0.1886368853
C   -1.7566761405   2.2149597346  -0.3044319689
H    1.3207243088  -1.2188638128  -1.2161446795
H    1.7225790702  -2.8237773631  -0.6597970670
H    0.2973899110  -0.7437231770   1.0678230867
H    0.7479802964  -2.3489071832   1.5688208849
H    3.6939513652  -1.4589159121  -0.5273687911
H    3.1979624312  -1.8308241441   1.1081174064
H   -1.5948950720  -2.3610099627   0.9919949869
H   -0.7258672885  -3.3528866656  -0.1565013611
H    2.1768357112   0.4416037646   1.3219953867
H    2.5806404248   0.7863961353  -0.3430962620
H   -2.4117204423  -2.0462962790  -1.3010373641
H   -0.8325652815  -1.5760561395  -1.8638864853
H    4.6091957140   0.1791820032   1.8566274292
H    5.0078910361   0.5446670266   0.1935490064
H    5.2498084497   2.5804199331   1.6119482102
H    3.9586620079   2.8209748481   0.4404432956
H    3.5682361856   2.4519641101   2.1163542802
H   -3.6624860243   2.2007855250   0.6866260913
H   -1.4726427752   3.2568631898  -0.2847715810
*