! 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   -3.8740202851  -0.6428301088  -1.5301164399
O   -1.0883532230  -0.9437718766  -0.7209015122
N   -2.1169462729   1.0694901462  -0.1912170257
N   -2.1210581656   1.9726391297   0.7968559708
N   -2.0659665513   2.9935905181  -1.1972031424
C   -4.4748600869  -1.1036006610   0.8243577104
C   -3.3962225876  -1.0873079929  -0.2821950372
C   -2.0822845445  -0.3569101454   0.0764197642
C   -4.9397048138   0.2932093437   1.2384658957
C   -5.6780689189  -1.8909111200   0.2952930804
C   -3.9283161070  -1.8387183648   2.0506902226
C    0.2277875410  -0.6905677702  -0.4679545233
C   -2.0708515548   1.6954061553  -1.3739779516
C    0.7004799279   0.0812848143   0.5854220087
C    1.1299080057  -1.2819281140  -1.3479961344
C   -2.1021377219   3.1053382068   0.1462363224
C    2.9898424734  -0.3402898378  -0.1142190299
C    2.0688323405   0.2467426363   0.7488691846
C    2.4885370207  -1.1088228983  -1.1680757528
C    4.4416095688  -0.1592821515   0.0799091999
C    5.3075644213  -0.0789253851  -1.0127673359
C    4.9856447831  -0.0655892612   1.3630178666
C    6.6721016581   0.0878424096  -0.8283199199
C    6.3493453674   0.1053098598   1.5475381552
C    7.1996859515   0.1817131695   0.4525200548
H   -3.1027774381  -2.1316987727  -0.4327084830
H   -1.8579703180  -0.4655758076   1.1396781876
H   -5.3122821095   0.8862154925   0.3988773096
H   -5.7667592656   0.2093269788   1.9452569029
H   -4.1556322020   0.8673635338   1.7295905637
H   -5.3921631422  -2.8917986414  -0.0335206134
H   -6.1703616582  -1.3934607226  -0.5406916782
H   -6.4225300163  -2.0057086339   1.0837839374
H   -3.1098521585  -1.3085489074   2.5400675265
H   -3.5703246886  -2.8388845023   1.7945656367
H   -4.7150492896  -1.9554757381   2.7981600295
H   -4.4135083456   0.1469899288  -1.4120193358
H   -2.0226595178   1.1883838994  -2.3235544257
H    0.0410919131   0.5723349398   1.2868885619
H    0.7616428323  -1.8892554367  -2.1648592815
H   -2.1076928849   4.0524088968   0.6619446749
H    2.4114275131   0.8698092653   1.5646686196
H    3.1672851662  -1.6011406912  -1.8527266995
H    4.9134237321  -0.1285021089  -2.0201165825
H    4.3417811229  -0.1459990609   2.2299767348
H    7.3238096645   0.1522499929  -1.6898307087
H    6.7485536998   0.1700987402   2.5512714130
H    8.2640438171   0.3125748909   0.5961962869
*