! 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
O   -3.5797579506  -1.5827040293  -1.0705220861
O   -1.0318604597  -1.1309835528  -0.2616582234
N   -2.1318609518   0.9182786045  -0.4223465518
N   -2.1052395252   2.0934385151   0.2178809353
N   -2.3892913474   2.4048437990  -1.9832450310
C   -4.5824448271  -0.5768047479   0.8685911142
C   -3.3085806018  -1.1886914028   0.2524014515
C   -2.0352374349  -0.3296220017   0.3054239188
C   -5.2080631626   0.5338354540   0.0202436753
C   -5.6054507153  -1.7122477123   0.9996658460
C   -4.2782139729  -0.0415884309   2.2691684214
C    0.2844550451  -0.8124675923  -0.1184266494
C   -2.3042579007   1.1210779987  -1.7323603642
C    1.1756892071  -1.6685185824  -0.7589559384
C    0.7684174879   0.2662446606   0.6093386806
C   -2.2693666583   2.9496800919  -0.7561807259
C    3.0489708394  -0.3672654951   0.0540660763
C    2.5358842868  -1.4460607429  -0.6701654297
C    2.1391516510   0.4746669116   0.6874577287
C    4.5027117218  -0.1271545344   0.1381302213
C    5.0825136474   0.3654217802   1.3091651176
C    5.3335441158  -0.3842061440  -0.9545763863
C    6.4479965214   0.5966381590   1.3839706163
C    6.6993428581  -0.1548690643  -0.8792618359
C    7.2630417970   0.3377376707   0.2900164180
H   -3.0602169918  -2.0628844212   0.8724758944
H   -1.8062616348  -0.0687094881   1.3407588556
H   -5.3824875772   0.2202754704  -1.0089931856
H   -6.1784609341   0.8024042307   0.4422612330
H   -4.6170549490   1.4486442594   0.0040092046
H   -5.2196593992  -2.5317685369   1.6096010156
H   -5.8911670688  -2.1221789443   0.0309056156
H   -6.5146403849  -1.3468627992   1.4796483338
H   -3.7909457037  -0.7925030658   2.8957073463
H   -5.2058494176   0.2433170703   2.7686425503
H   -3.6442058739   0.8463467171   2.2529505641
H   -2.9086247049  -2.2147016671  -1.3483929444
H   -2.3479059465   0.3312193907  -2.4627929879
H    0.7979168462  -2.5157310421  -1.3166645614
H    0.1132486104   0.9635354518   1.1121897729
H   -2.2946838990   4.0124781394  -0.5750984723
H    3.2067184843  -2.1397372858  -1.1602473106
H    2.4931491225   1.3339005486   1.2423026360
H    4.4658111819   0.5523768309   2.1793846605
H    4.9091573261  -0.7478570540  -1.8820918825
H    6.8768224581   0.9737123597   2.3031958172
H    7.3233447542  -0.3543271911  -1.7406119290
H    8.3283526963   0.5176235284   0.3482865592
*