! 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    3.9369665116   1.0516719127  -0.8725570010
O    1.3884179654   1.8883448209   0.7095297099
O    3.5087584953  -0.2256567081   0.9077127454
N    0.7743031752  -0.1530234694   0.0222274451
C    1.9082868342  -0.1357578528  -0.9016449291
C   -0.2080665965  -1.1848396385  -0.0620312084
C   -1.1433563086  -1.1401854508  -1.1000358663
C   -0.2038256938  -2.2194143492   0.8787117862
C    0.5930720416   0.9567539310   0.7773363996
C   -0.6154116245   1.0304477057   1.6873494400
C    2.1535553189  -1.4882153327  -1.5603306029
C    3.1782788162   0.2409518209  -0.1544859440
C   -2.0988061406  -2.1481237127  -1.1730002060
C   -1.1830526516  -3.2034890194   0.7782452953
C   -1.8633186660   1.4124247361   0.9304763243
C   -1.1343586459  -0.0479246582  -2.1250502956
C    0.8065823922  -2.2778774095   1.9838239191
C   -2.1236969369  -3.1694236416  -0.2388838267
C   -2.9522040856   0.5494006521   0.8817164173
C   -1.9365932859   2.6281070748   0.2533763295
C   -4.0912904888   0.8872888761   0.1650085084
C   -3.0728699856   2.9664755741  -0.4668836919
C   -4.1532151767   2.0949214786  -0.5157044937
C    5.2146431392   1.4011516234  -0.3364639927
H    1.7324521267   0.6069093083  -1.6847279907
H   -0.3902982483   1.7840540282   2.4431956287
H   -0.7779399306   0.0899080426   2.2121099283
H    2.3244673365  -2.2757258006  -0.8273916130
H    1.3235148365  -1.7834816831  -2.1988746839
H    3.0361734283  -1.4215548516  -2.1962916560
H   -2.8371374551  -2.1222997549  -1.9647328555
H   -1.2000213488  -4.0093032123   1.5014540650
H   -0.4060840505  -0.2485689447  -2.9150764154
H   -2.1087470977   0.0373742530  -2.6031979320
H   -0.8924922607   0.9252764247  -1.7012192031
H    1.8141648526  -2.0555644226   1.6377530456
H    0.5822918810  -1.5611264031   2.7774081500
H    0.8156577153  -3.2655133717   2.4422100214
H   -2.8774647219  -3.9433301203  -0.3035065009
H   -2.9065533519  -0.4005179021   1.4007779602
H   -1.0999268537   3.3160902232   0.2837280137
H   -4.9288845379   0.2025816057   0.1350425179
H   -3.1145711596   3.9121916306  -0.9914069927
H   -5.0392286637   2.3571936651  -1.0790477649
H    5.6782067086   2.0525503780  -1.0711652066
H    5.8409655847   0.5218967551  -0.1895838049
H    5.1150251362   1.9381069326   0.6063260187
*