! 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    2.4331007571   0.8930066261   1.0177712740
O    1.3459788501   1.6742946635  -1.5636862468
O    4.1097982404   0.6656237504  -0.4363218002
N    0.7351876296  -0.3250861060  -0.7542037713
C    2.1518366447  -0.6912208652  -0.7210044758
C   -0.2735341951  -1.3252628844  -0.5997131350
C   -0.6741454272  -2.0357889170  -1.7411009727
C   -0.8237889950  -1.5900514153   0.6542132413
C    0.4459873990   0.9040613619  -1.2454227434
C   -1.0064658032   1.3150215230  -1.3493100302
C    2.4039323126  -2.0116207934  -0.0041035174
C    2.9955435604   0.3860406627  -0.0601230831
C   -1.6626678650  -3.0016055791  -1.6113996893
C   -1.8127662129  -2.5699051353   0.7433408149
C   -1.6287354280   1.5845688317  -0.0021889547
C   -0.0525851336  -1.7665986377  -3.0793473332
C   -0.3993115900  -0.8835608091   1.9041115369
C   -2.2325084572  -3.2662956142  -0.3735498851
C   -2.8202726809   0.9660804755   0.3596114810
C   -1.0295295414   2.4672403026   0.8940214895
C   -3.4097605677   1.2279269072   1.5886606738
C   -1.6136865682   2.7262588149   2.1252346517
C   -2.8072093482   2.1085336034   2.4762065064
C    3.1246864278   1.9396073754   1.6967896952
H    2.5318492446  -0.7801457515  -1.7431485768
H   -1.5908379381   0.5610355574  -1.8779295591
H   -1.0323674275   2.2201755000  -1.9577697292
H    2.0709704124  -1.9914278969   1.0326029106
H    1.9098627403  -2.8385664238  -0.5111560260
H    3.4730001789  -2.2217619839  -0.0131397947
H   -1.9872556941  -3.5527120825  -2.4852122044
H   -2.2574435659  -2.7801606794   1.7085044488
H   -0.1763950587  -0.7305390485  -3.4003616262
H    1.0188852340  -1.9747611553  -3.0813562987
H   -0.5038855641  -2.3946072175  -3.8455594941
H    0.1598594916  -1.5601711444   2.5544403186
H    0.2240349937  -0.0176159053   1.7107958332
H   -1.2714554099  -0.5487728916   2.4656920238
H   -3.0039415956  -4.0200838287  -0.2839920431
H   -3.2885928143   0.2680204052  -0.3235440521
H   -0.0989567606   2.9584493872   0.6332560344
H   -4.3377506644   0.7383996339   1.8544860498
H   -1.1363996128   3.4137755832   2.8114505618
H   -3.2635907082   2.3115997418   3.4362327718
H    3.3061535644   2.7875688340   1.0368433055
H    4.0707046310   1.5922628121   2.1111944134
H    2.4726677846   2.2514165827   2.5072310006
*