! 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    1.5627235853  -1.0358461006   0.0720131814
O    2.3564019266  -2.1730973167   0.4935428935
O    2.0418327301   0.3030584709   0.3739743484
O    2.7005467889   2.7140298155  -1.7140748219
O    0.7667307076   1.6951349589  -2.1492073624
O   -0.4244251822  -3.2597045075   0.3182015094
O   -2.0059879117   2.5749648046   1.9576978992
O   -5.6996229923   0.0041806657   3.0949952767
N    0.0597533286  -1.0835205581   0.7820761059
N   -2.0078901972  -1.9874908408   1.3031922364
N   -1.9719921647   0.3107585873   1.6462536971
N   -3.8513248831  -1.0021973074   2.2024045615
C    1.2278449693  -1.1729378583  -1.6895508286
C    2.4534785665  -0.7667518103  -2.4488018566
C    2.8276406870   0.5733633470  -2.6252481760
C    3.2840688428  -1.7691123451  -2.9347038305
C    4.0089379349   0.8723586839  -3.2988731832
C    4.4506219987  -1.4630298039  -3.6188863803
C    4.8118592431  -0.1386510691  -3.8035874006
C    1.9752506533   1.6927746904  -2.1354183260
C   -0.7586223265  -2.1807109185   0.7632558636
C   -2.6279289970  -0.8337172899   1.7371827070
C   -2.6124189318   1.4037738619   2.0488336354
C   -4.4723218906   0.0954600948   2.6122857861
C   -3.8976096217   1.3600451154   2.5585340530
C    2.0014705725   3.8706469860  -1.2514403136
C   -0.7043531664   2.6376964277   1.3775932494
C   -6.3244895617  -1.2756585672   3.1640515326
H    0.3593167524  -0.5553593667  -1.9024887287
H    0.9688759386  -2.2144136730  -1.8761770296
H    3.0066346417  -2.8043464652  -2.7844018643
H   -0.3651884352  -0.1912520659   1.0793523514
H    4.3040629436   1.9013822824  -3.4494237063
H    5.0749084348  -2.2586122058  -4.0020453413
H    5.7186842548   0.1124936057  -4.3362821027
H   -2.5800751188  -2.8207873194   1.3360186233
H   -4.4190191529   2.2467337773   2.8875379620
H    2.7655177890   4.6016691432  -1.0059914967
H    1.3434508487   4.2780254513  -2.0176310132
H    1.4221623335   3.6466863249  -0.3559671966
H   -0.4351147481   3.6902000308   1.3834342366
H    0.0278424080   2.0857148213   1.9673332187
H   -0.7046983164   2.2755891338   0.3489181817
H   -7.3118567518  -1.0962660376   3.5799330353
H   -6.4281085739  -1.7274397283   2.1782798326
H   -5.7791520425  -1.9554581401   3.8177747127
*