! 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   -4.5343766109   0.5540546698   0.0105267502
O   -1.2782299076  -0.5468937373  -0.7033939675
N   -2.1862893070   1.5643879313  -0.3617488309
N   -2.0788072478   2.5551876192   0.5272597064
N   -2.3646697357   3.3762634533  -1.5405106863
C   -3.8785216018  -1.7260898317   0.6237459811
C   -3.5886066846  -0.4627325275  -0.2252403421
C   -2.2126243722   0.1739000541   0.0437854467
C   -3.9434888102  -1.3996076601   2.1158445420
C   -5.2362130493  -2.2812961427   0.1760086784
C   -2.8263559485  -2.8119847973   0.3892425192
C    0.0506093420  -0.4476880669  -0.4241623706
C   -2.3685033207   2.0671810594  -1.5833661602
C    0.5985221534   0.3583064722   0.5652630033
C    0.8860291588  -1.2320907497  -1.2145073374
C   -2.1866691322   3.6169863312  -0.2265637749
C    2.8298652695  -0.3962989549  -0.0352074261
C    1.9747296853   0.3729586151   0.7485225644
C    2.2532023747  -1.2025168650  -1.0200528976
C    4.2926586031  -0.3458331661   0.1540361691
C    5.1564476236  -0.4409513419  -0.9391632242
C    4.8493044030  -0.1883687761   1.4251260307
C    6.5311760943  -0.3775991638  -0.7678822607
C    6.2240264767  -0.1215837917   1.5962219372
C    7.0717454248  -0.2151566185   0.5005018187
H   -3.6020257994  -0.7603030439  -1.2850269585
H   -1.9814690308   0.1726030175   1.1126411829
H   -4.2212489088  -2.2914109243   2.6799298281
H   -2.9828123842  -1.0662724057   2.5134286678
H   -4.6826676348  -0.6295117054   2.3378962044
H   -6.0671962135  -1.6103551252   0.4044905643
H   -5.4487723352  -3.2194197656   0.6906290677
H   -5.2533197910  -2.4863155042  -0.8969184972
H   -3.1458239549  -3.7365965589   0.8735011528
H   -1.8520174494  -2.5586835129   0.8080083042
H   -2.6908625627  -3.0310513848  -0.6712596574
H   -5.3921080333   0.2432211372  -0.2948639937
H   -2.4909033146   1.4602404563  -2.4666695928
H   -0.0061081178   1.0002145042   1.1902323548
H    0.4592862226  -1.8685178253  -1.9789369753
H   -2.1284497163   4.6104598101   0.1879780649
H    2.3785390608   1.0284801432   1.5089826071
H    2.8772242543  -1.8341226079  -1.6389889637
H    4.7533616104  -0.5445473182  -1.9387180873
H    4.2061258983  -0.1354957157   2.2947156658
H    7.1807072167  -0.4445527038  -1.6308323441
H    6.6332174618  -0.0018880534   2.5907933737
H    8.1439868200  -0.1596377914   0.6337035555
*