! 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   -4.1244750640   0.4572503432  -1.5769009431
S   -0.9260597187  -0.8974941960  -0.9751434407
O   -3.9355679232  -0.8617718960  -2.1691536848
O   -5.4897124000   0.8678036835  -1.2508138465
O   -0.9742367186  -2.3319440356  -0.7787816556
O   -1.1501462200  -0.3367839367  -2.2878847443
O    0.1119589002   1.7780451103  -0.5737957336
O    3.7617756519  -3.1208725006   0.8163181259
O    6.3399669748   0.5898260248   1.8845994690
N   -1.4914084720  -0.2174589845   1.4497892758
N    0.5700478090  -0.4375051319  -0.4438623624
N    2.1314385356   1.1476257392   0.2204032088
N    2.9211659954  -1.0152944884   0.5292734070
N    4.2288453015   0.8763369829   1.0562906299
C   -3.2278762128   0.4900827197  -0.0195848197
C   -3.4210256259   1.7452651663  -2.5979010817
C   -2.0073242230  -0.1193933811   0.2470664780
C   -3.8852397057   1.0778520589   1.0552544996
C   -3.3180366981   3.0688581233  -1.8688320793
C   -3.3221713872   1.0175510428   2.3157960443
C   -2.1304076573   0.3341012990   2.4718132564
C    0.8867840711   0.8865232395  -0.2906614048
C    3.1336243582   0.2862378986   0.6175601783
C    3.9195443664  -1.8112341622   0.8999564763
C    5.2124389977   0.0697215228   1.4309005450
C    5.1232169024  -1.3160278332   1.3693528246
C    2.5274594820  -3.6376092480   0.3221984828
C    6.4619095079   2.0078283197   1.9780398718
H   -4.1042348480   1.7994391429  -3.4491945045
H   -2.4562320786   1.4002598138  -2.9550013108
H   -4.8326871902   1.5771724991   0.9151759761
H   -4.2713464310   3.3927601331  -1.4554946542
H   -2.9942944701   3.8247958062  -2.5827274052
H   -2.5757310271   3.0357239938  -1.0724218146
H   -3.8107206372   1.4748711302   3.1630179579
H    1.2374175915  -1.1381597755  -0.0889863054
H   -1.6718928011   0.2257765587   3.4453403477
H    2.3420110523   2.1318085854   0.3224676778
H    5.9351954956  -1.9612747714   1.6699558669
H    1.6930562323  -3.3777940066   0.9741725599
H    2.6426255027  -4.7175359619   0.3159914176
H    2.3277598472  -3.3002576294  -0.6949902958
H    7.4542663492   2.1892116775   2.3810467941
H    5.7189052645   2.4326409560   2.6518714571
H    6.3794183989   2.4848279092   1.0022546765
*