! 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    0.4025773136   2.4059532973   0.3634413868
N   -1.2551686308   0.9678231342  -0.1518046126
N   -1.0633890883  -1.3393569450   0.0589041895
N   -3.0074595046  -0.4323522305  -0.7424455257
C    2.2321092201   0.2969711260   1.0359282402
C    3.1743287557   0.6793963232  -0.1138597566
C    0.8120450265   0.0756541011   0.6002362473
C    3.4155522544  -0.4298330242  -1.1325615531
C    0.2079480792  -1.1556255539   0.4808769796
C    0.0363908707   1.2320312289   0.2818911917
C   -1.7646664603  -0.2789718653  -0.2611085034
C    4.3215441372  -1.5404763237  -0.6194444492
C    0.9348130346  -2.4189136841   0.8259513411
C   -3.9907449117   0.6252361626  -0.8794911965
C   -4.5825850326   1.0973628653   0.4380820781
H    2.2575096817   1.0970769715   1.7801774721
H    2.6149511132  -0.5883886072   1.5462804030
H    2.7714412956   1.5593454057  -0.6196021409
H    4.1347100802   0.9899683446   0.3098453503
H    2.4568274498  -0.8458502542  -1.4580425296
H    3.8678400016   0.0040017001  -2.0281428461
H   -1.8163518413   1.7749350641  -0.3925993627
H    3.9480890722  -1.9902296417   0.3019147129
H    5.3228928296  -1.1603725349  -0.4081660376
H    4.4224904930  -2.3423435784  -1.3520165786
H    1.7746350364  -2.5892829217   0.1516946307
H    0.2683324190  -3.2747119266   0.7515066131
H    1.3391209106  -2.3893925973   1.8381352129
H   -3.3603929261  -1.3742864488  -0.6765196899
H   -3.5579532482   1.4619594353  -1.4315716272
H   -4.7781375825   0.2338418207  -1.5200428684
H   -5.3241609967   1.8746416975   0.2535225846
H   -5.0773256594   0.2776554122   0.9589063075
H   -3.8265262555   1.5138222741   1.1045365429
*