! 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   -0.8096398767  -2.7860369665  -0.3075165336
O    2.5948787184   2.3153551733   0.1998317396
O    0.5846449093   3.2830612023   0.3879519321
N   -0.9379170185  -0.5190522261  -0.2329682652
N    1.1042956371  -1.5896685831  -0.5640336884
N   -1.4923366011   1.5745616521   0.1125484941
N    0.8375351338   1.0202980429  -0.0402597861
C    2.9134950782  -2.7208799082   0.6859345982
C    2.0299429775  -2.7060437128  -0.5548681812
C   -2.3408054403  -0.4656962825  -0.1893761912
C    3.7793357537  -1.4768318526   0.8751029712
C   -2.6732185106   0.8692036750   0.0277865055
C   -0.4406815427   0.7583488017  -0.0459470636
C   -0.2014422383  -1.7319589802  -0.3624872587
C   -3.3396973940  -1.4163857010  -0.3362103987
C   -3.9785039900   1.3109793231   0.1179703639
C    4.7475494677  -1.2153351242  -0.2702918556
C   -4.6562894843  -0.9785206582  -0.2483700176
C   -4.9759292476   0.3576775961  -0.0229109769
C    1.2646038690   2.2863670313   0.1967671726
C    3.2159762493   3.5736732204   0.4386761064
H    3.5589239162  -3.6012593791   0.6165200746
H    2.2836086200  -2.8652025511   1.5677087525
H    1.4654948228  -3.6335973560  -0.6179341786
H    2.6395645501  -2.6551586791  -1.4584565150
H    3.1503451563  -0.5946923265   1.0267931069
H    4.3451694579  -1.5952596862   1.8021840664
H    1.4754202252  -0.6435527457  -0.4868812617
H   -3.1284144573  -2.4570182745  -0.5130545760
H   -4.2053538268   2.3540976632   0.2890080809
H    5.3940027482  -0.3661604871  -0.0470100277
H    5.3894925650  -2.0794755197  -0.4523179458
H    4.2327074262  -0.9860044848  -1.2047435575
H   -5.4511613993  -1.7031312530  -0.3598285875
H   -6.0126389345   0.6579633827   0.0409820746
H    4.2858595404   3.3872540104   0.4118177538
H    2.9632069354   4.3024910971  -0.3318391162
H    2.9505060030   3.9774485336   1.4160483216
H   -1.3903296124   2.5679098289   0.2653779935
*