! 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    3.9746106922   0.0894368290   1.3698435705
O    1.3585558351   0.4171084801   0.6062640556
N    2.1969512240  -1.6050507585  -0.1648992700
N    2.2544007880  -2.3953596962  -1.2406502756
N    2.1253552505  -3.6208300831   0.6327890824
C    3.9495969177   1.8169294376  -0.4019358130
C    3.6614796028   0.3578251631   0.0244680552
C    2.2525856760  -0.1572660537  -0.2953937433
C    3.1347386031   2.8603972614   0.3652349648
C    5.4384243267   2.0778098019  -0.1507195414
C    3.6801770241   1.9698606918  -1.9002018129
C    0.0164365358   0.3322234067   0.3913944669
C    2.1247016914  -2.3462721099   0.9425842844
C   -0.7846875804   0.9192535197   1.3659053030
C   -0.5716018996  -0.2785864562  -0.7087284654
C    2.2098878574  -3.5895436349  -0.7105624139
C   -2.7770909147   0.2902183762   0.1395310819
C   -2.1600152791   0.8963021242   1.2369339199
C   -1.9551208922  -0.2912328728  -0.8219999454
C   -4.2467822664   0.2631612382   0.0058667892
C   -5.0665696620   0.1326092388   1.1288747674
C   -4.8531188721   0.3639136373  -1.2481608251
C   -6.4473629726   0.1027164316   1.0016025383
C   -6.2336272167   0.3309019172  -1.3758195312
C   -7.0375691740   0.2002383479  -0.2513496161
H    4.3357806296  -0.2691465223  -0.5686364001
H    1.9980037414   0.0564075831  -1.3362847863
H    3.4789194438   3.8595914679   0.0916076242
H    2.0698424732   2.8161565716   0.1411104447
H    3.2553974241   2.7783158093   1.4478249959
H    6.0673536343   1.3618015665  -0.6848518289
H    5.6943705588   2.0227125443   0.9075752013
H    5.7090788791   3.0757971965  -0.4999261115
H    4.0429260175   2.9384594873  -2.2480155713
H    2.6176925157   1.9274021912  -2.1466701704
H    4.1916082900   1.2021301200  -2.4857076470
H    3.4394137259   0.6537384501   1.9391966297
H    2.0596967384  -1.9385723314   1.9375739956
H   -0.3259410216   1.4014354958   2.2195919898
H    0.0085319248  -0.7603624352  -1.4834582622
H    2.2355089466  -4.4780323454  -1.3211613345
H   -2.7586970640   1.3783118141   1.9990606059
H   -2.3908218350  -0.7910326417  -1.6776211692
H   -4.6249687112   0.0328919115   2.1126007646
H   -4.2431749448   0.4875185319  -2.1343235686
H   -7.0633316863  -0.0050854145   1.8847968458
H   -6.6816432383   0.4159497616  -2.3571649999
H   -8.1147003909   0.1753537698  -0.3505217772
*