! 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    0.6228149312  -1.7874902231   0.3515778121
O   -2.5519233152   0.1228072193  -1.4711159076
O    0.2468494795  -0.7939405637  -1.6084369813
O   -0.3923488810   3.8481200728  -0.5493426269
N   -0.1792657107   1.6133678112  -0.1871110542
N    1.5285247700   2.8640888747  -1.2186403684
N    3.4414548384   3.7738874745  -1.8277603575
C    0.7151999278   0.5752980147   0.3196213984
C    0.6922176199   0.4807862408   1.8477037085
C   -1.5788463689   1.5312143439   0.2470811764
C    0.4707337430  -0.7375033840  -0.4232453419
C    0.2502227361   2.8199235448  -0.6175830135
C    0.9997937137   1.8131234661   2.5128715439
C   -2.2189817796   0.2608460378  -0.1648995300
C    0.4383300361  -3.0944807179  -0.2176987805
C    0.4813466307  -4.0984089304   0.9098347376
C   -2.5504847902  -0.8645017052   0.5136550738
C   -0.6461125321  -3.9258899960   1.9283733383
C    2.1248552881   1.9719881197  -2.0874231114
C    2.3678186775   3.9352282856  -1.1164406788
C   -3.1133130795  -1.7619865151  -0.4430806858
C   -3.0804092516  -1.1096360099  -1.6271778758
C    3.2940035038   2.5560585775  -2.4470418049
C   -0.6257050925  -5.0044216400   2.9631147270
C   -0.4490731410  -4.8072832707   4.2642691467
H    1.7395359186   0.8460749921   0.0512333198
H   -0.2576993043   0.0837555154   2.2107256690
H    1.4533643064  -0.2412226956   2.1422567673
H   -2.1195721325   2.3743417258  -0.1774767623
H   -1.6546857657   1.6286914003   1.3315211853
H    1.9547081030   2.2184031712   2.1731737963
H    0.2338591326   2.5687022217   2.3319451178
H    1.0694857830   1.6842092805   3.5925970214
H    1.2303586071  -3.2892522242  -0.9433627584
H   -0.5213713795  -3.1335225589  -0.7380677169
H    1.4516825744  -4.0551954882   1.4111930271
H    0.4144343116  -5.0887083582   0.4518961322
H   -2.4062691871  -1.0385365036   1.5679464668
H   -1.6043106185  -3.9545597186   1.3977959984
H   -0.5793734527  -2.9486941132   2.4118356001
H    1.6595676816   1.0519022726  -2.3953498952
H    2.1454361669   4.7832061983  -0.4888238849
H   -3.4895768317  -2.7567862137  -0.2696882628
H   -3.3973410110  -1.3772590598  -2.6222698693
H    4.0367694564   2.1687863603  -3.1253685752
H   -0.7555839833  -6.0195245913   2.5964722491
H   -0.4346649406  -5.6314441879   4.9659672358
H   -0.3108519994  -3.8145504459   4.6778880054
*