! 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   -2.1043334205   0.7648091214  -1.3544213319
O   -2.7541180278   1.9372491275  -1.8917576766
O   -2.0045900840  -0.4338421943  -2.1589282099
O   -1.0822698013   2.7050135542   0.5801437577
O    5.3274262043   0.5712889038   1.2743805798
O    2.9847498334  -1.0351805990  -2.3947806384
N   -3.9090216567   0.9939701395   0.7259054426
N   -0.5393706889   1.1203648736  -0.9467851017
N   -4.3112852227   0.3943945848   1.8312421875
N   -0.4053349161  -1.6667782860   0.2643100181
N   -1.6599330021  -2.9303863815   1.5556455112
N    0.1575623431  -2.8083166000   0.5550027830
N    1.0510492358   1.9667323591   0.5197812365
N   -0.5652394670  -3.5717557182   1.3197424746
N    3.1856762699   1.2786256453   0.9001035352
N    2.0023219335   0.4577461133  -0.9689561812
C   -2.8594043349   0.3454405872   0.1741987079
C   -2.5757642348  -0.7444892826   0.9821197279
C   -3.5265961900  -0.6499927804   2.0034514457
C   -1.5524968404  -1.7613135584   0.9033041495
C   -4.5886931115   2.2057309773   0.3051534898
C   -0.2450868880   1.9843231695   0.0753494488
C    2.1223120175   1.1911338053   0.1235889554
C    1.4754095164  -3.1863471518   0.0989059916
C    4.2292367900   0.5438356709   0.5402120758
C    3.0556536736  -0.2750103485  -1.3148909739
C    4.2303129009  -0.2742703870  -0.5839667485
C    5.3565493073   1.3754681743   2.4515598571
C    1.7884826712  -1.0292412825  -3.1701181349
H   -3.6520269510  -1.2989812223   2.8548047328
H    0.2049733956   0.4838261247  -1.2636632175
H   -5.0698032833   2.0722518218  -0.6587003828
H   -3.8969011160   3.0411840747   0.2635413394
H   -5.3482491759   2.4114184171   1.0507628572
H    1.5004969130  -3.2148951094  -0.9863842856
H    1.6940245179  -4.1752388157   0.4860816315
H    2.2133532505  -2.4852505608   0.4788297921
H    5.0868418506  -0.8682678564  -0.8664434160
H    6.3451917952   1.2324031007   2.8782724479
H    4.6057024191   1.0577406115   3.1742335395
H    5.2146233516   2.4309373165   2.2229660785
H    1.9695373348  -1.7128587289  -3.9943442902
H    1.5721175278  -0.0389848776  -3.5705463354
H    0.9303729885  -1.3887170330  -2.6004037768
H    1.2264810737   2.5691210662   1.3133483406
*