! 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    1.0813026430   2.0369484067  -1.5475100074
N   -0.9505496146   1.3292469439  -0.8712397535
N   -1.3856561677  -0.8424093037  -0.1615124464
N   -3.0809933763   0.7226221737  -0.2558535268
C    2.2945508448  -0.5241094701  -1.0758731369
C    3.2269907544   0.0416488077   0.0003981766
C    0.8416985362  -0.2223368250  -0.8459488752
C    3.0165850547  -0.5536374180   1.3854291867
C   -0.0812655448  -1.1310227684  -0.3859428911
C    0.3938149552   1.1082626785  -1.1189296064
C   -1.7946822837   0.3746102537  -0.4095507627
C    3.9332406873   0.0650136609   2.4301603614
C    0.2998430862  -2.5527674668  -0.1048909780
C   -4.0448421113  -0.1029783833   0.4441986308
C   -3.9833773241   0.0440170588   1.9542654797
H    2.4501139859  -1.6019685024  -1.1508974047
H    2.5954749207  -0.1137604974  -2.0434887062
H    4.2611517302  -0.1355433741  -0.3109909410
H    3.1084291636   1.1276220713   0.0488851303
H    1.9754296825  -0.4178191813   1.6922310656
H    3.1863125092  -1.6341156304   1.3460957738
H   -1.2985958118   2.2618209926  -1.0586675943
H    3.7601307132   1.1391074406   2.5216089668
H    4.9845237042  -0.0761061793   2.1716184140
H    3.7755551765  -0.3772490060   3.4147375899
H    0.6617290099  -3.0504297853  -1.0061683958
H   -0.5554070248  -3.1115118265   0.2672229301
H    1.0973264459  -2.6189215285   0.6351969193
H   -3.3105422755   1.7011919309  -0.3351585649
H   -5.0310553259   0.1833009015   0.0818129520
H   -3.8931976258  -1.1398455908   0.1533310475
H   -4.1705042464   1.0750388909   2.2572659149
H   -4.7416408224  -0.5833934809   2.4238079938
H   -3.0106752898  -0.2546777310   2.3454347202
*