! 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   -2.3038612191  -1.4324591059  -0.5836435470
O   -1.4335553790   1.3636916738  -0.2809207650
O   -2.9698918448  -2.6751992431  -0.2459188836
O   -2.0294879176  -1.1393499427  -1.9791200920
O    0.7159028131   2.2522327263  -1.9375814408
O   -1.4953045321  -1.4916022181   2.2773490203
O    2.9126903870  -0.7534792597  -2.1243915791
O    5.0572674047  -0.0394906826   1.7634253149
N   -0.7953171893  -1.4139161698   0.1195122900
N    0.6883482667  -1.0758761057   1.8768016896
N    2.9040944803  -0.5478221550   1.8322259582
N    1.7505860072  -0.9298448180  -0.1801904282
N    4.0359497651  -0.3977208333  -0.2385556539
C   -3.1986815299  -0.1116530945   0.1586151876
C   -2.6755218432   1.1899273284   0.1801429161
C   -4.4672348853  -0.3868739881   0.6514778102
C   -3.4688463323   2.2082156121   0.7047480880
C   -0.8530159332   2.6615833374  -0.1781651982
C   -5.2450875335   0.6354727335   1.1639766801
C   -4.7386621415   1.9260829989   1.1830416763
C    0.5923268891   2.6057949025  -0.5829905282
C   -0.6054450165  -1.3440764627   1.4679064445
C    1.8192015508  -0.8427493969   1.1442947602
C    1.9946959574   2.5458766687  -2.4506907385
C    2.8841511853  -0.6943732943  -0.8172087704
C    3.9797322101  -0.3363344921   1.0798298274
C    1.6983617860  -1.0289572306  -2.8305855246
C    6.2764328518   0.2215394643   1.0649990921
H   -4.8514341738  -1.3966294711   0.6378975654
H   -3.1120243636   3.2271846934   0.7425710968
H    0.0068271120  -1.1925024195  -0.4848631540
H   -0.8988109595   3.0175760704   0.8545376809
H   -1.3989729151   3.3688164436  -0.8092456426
H   -6.2336783408   0.4236054475   1.5445496794
H   -5.3363727643   2.7350364054   1.5808230272
H    1.0029771471   3.6062605917  -0.3934103427
H    1.1474479724   1.9117638292   0.0635656019
H    0.8014010549  -1.0201374737   2.8811078051
H    2.7991258104   2.0965586143  -1.8590548105
H    2.0525902631   2.1536030888  -3.4650175974
H    2.1765862436   3.6260185916  -2.4864820729
H    1.3267719817  -2.0268305555  -2.6006106813
H    1.9561397091  -0.9781758995  -3.8838786728
H    0.9351910781  -0.2833416243  -2.6119409867
H    6.6071229209  -0.6496778022   0.5023024330
H    7.0073282608   0.4521410828   1.8340238547
H    6.1761097553   1.0735739839   0.3949844040
*