! 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   -3.6495661411  -1.1272016675  -1.4014855598
O   -1.0493666734  -0.9922654518  -0.6250455537
N   -2.1623758086   1.0242246343  -0.2616741183
N   -2.0371218192   2.0163829411   0.6287487851
N   -2.4381949095   2.8436846929  -1.4144801150
C   -4.4940585628  -0.8455483121   0.8959169152
C   -3.3103385403  -1.1913795773  -0.0367409717
C   -2.0393105432  -0.3623397391   0.1450361857
C   -5.0878733741   0.5427723079   0.6509630186
C   -5.5864520431  -1.8908045492   0.6362093088
C   -4.0549707687  -0.9708894629   2.3565590209
C    0.2676154518  -0.7406324212  -0.3847641518
C   -2.3982052731   1.5351579485  -1.4752193325
C    1.1647840435  -1.4430908072  -1.1854476130
C    0.7482772036   0.1344723753   0.5812999780
C   -2.2167269044   3.0819583974  -0.1056400119
C    3.0323279244  -0.3961028289  -0.0538848168
C    2.5251159947  -1.2722183220  -1.0168847512
C    2.1181178732   0.2953314222   0.7351554000
C    4.4852783619  -0.2032146198   0.1148000086
C    5.0079530374   1.0594358125   0.4024502686
C    5.3712050824  -1.2747332711  -0.0129037842
C    6.3734867045   1.2452457484   0.5563539531
C    6.7372308134  -1.0886215368   0.1395633181
C    7.2446669563   0.1721220590   0.4241578398
H   -3.0016344656  -2.2119887961   0.2349308731
H   -1.7727632056  -0.3461670322   1.2032846884
H   -5.3124252736   0.7123761856  -0.4029029588
H   -6.0260484848   0.6396324169   1.2008921642
H   -4.4393779697   1.3473269621   0.9959668204
H   -6.0406824061  -1.7859055147  -0.3514938682
H   -6.3934020614  -1.7799810691   1.3619594803
H   -5.2038945798  -2.9105314175   0.7267706947
H   -3.3245703373  -0.2132793019   2.6446942220
H   -3.6218942812  -1.9514862165   2.5672925337
H   -4.9141236050  -0.8452549739   3.0167616310
H   -4.2623502631  -1.8421453229  -1.6002273966
H   -2.5166642542   0.9415800023  -2.3652191111
H    0.7895734183  -2.1197094920  -1.9425570806
H    0.0919485950   0.7025134395   1.2247455722
H   -2.1789523617   4.0737812396   0.3160009715
H    3.2014338286  -1.8179448526  -1.6625177900
H    2.4699579050   0.9697691136   1.5052948182
H    4.3442012927   1.9110006312   0.4862927790
H    4.9906240105  -2.2683741649  -0.2145598804
H    6.7575495238   2.2338686403   0.7711839188
H    7.4063805141  -1.9334941223   0.0425344206
H    8.3103630020   0.3173130765   0.5413580625
*