! 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   -0.3205898669   1.7457524923   0.5009008741
O   -0.3471703172   2.8572223136  -0.4264033310
O    0.0758038571   1.9737840638   1.8780480916
O   -3.0564664965   3.8601624170   0.6388166623
O   -0.2311206430   0.2891229633  -2.0592019387
O   -1.1492964726  -3.0265340411   1.8587058423
O    5.1365671092  -3.7872289865  -1.1916800372
O    4.1259269453  -0.8948329048   2.2954870159
N    0.7379604427   0.5813564183  -0.0268077495
N   -3.1806531860   3.4230823093  -1.5805027844
N   -3.2771682766  -2.4030766451   1.2842951052
N    1.6056333480  -0.9264811014  -1.5630983988
N    3.3651972412  -2.3553037245  -1.3848408504
N    2.8562195599  -0.8915484596   0.3947007154
C   -1.8904224013   0.9217979611   0.4566090276
C   -3.0174976666   1.5985554739   0.0167589857
C   -1.9268420432  -0.3922483386   0.9000908116
C   -3.1363637803  -1.0783091908   0.8838585762
C   -4.2202201431   0.8974212906   0.0191116132
C   -3.0478489641   3.0679770970  -0.2967918572
C   -4.2806493651  -0.4152354015   0.4368377114
C   -2.8221170019   2.5489097589  -2.6794385052
C   -3.2229878277   4.8343888370  -1.9078743925
C    0.6462610899   0.0101431657  -1.2697419032
C    2.6548407987  -1.4059590404  -0.8062106840
C   -2.3333381220  -3.2668946115   1.7182168622
C    4.3812416029  -2.8315688078  -0.6783256405
C    3.8802820435  -1.3775653460   1.0898664527
C    4.7020492117  -2.3742588612   0.5945469302
C    4.8298485830  -4.2931058071  -2.4893939860
C    3.2897596429   0.1398601692   2.8096793957
H   -1.0274472793  -0.8845766272   1.2336720295
H   -5.1277822774   1.3840825950  -0.3116343497
H   -5.2304868214  -0.9344651929   0.4165140887
H   -4.2110409932  -2.7836087802   1.2260543298
H   -2.7924152179   1.5091161540  -2.3719629283
H   -1.8415222596   2.8123177041  -3.0790391042
H   -3.5547034106   2.6425375838  -3.4798205575
H   -3.6764134245   4.9540173318  -2.8897298906
H   -3.8231183219   5.3860597163  -1.1897018780
H   -2.2216959178   5.2704923084  -1.9371442515
H    1.5032638261  -1.3529756584  -2.4745167030
H   -2.7683360043  -4.2483899674   1.9408364554
H    5.5338196049  -2.7700422552   1.1581663903
H    3.8365854218  -4.7392504815  -2.5233314770
H    5.5727210146  -5.0608494198  -2.6862612623
H    4.9045553044  -3.5190910683  -3.2523138844
H    3.6909476102   0.3815441041   3.7897041248
H    2.2588912419  -0.1956590723   2.9263233727
H    3.3242323056   1.0333673267   2.1861167351
H    1.5232900855   0.2955360690   0.5774744296
*