! 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   -0.0997012380  -1.1096077404   1.1562016005
O   -1.7338253111  -0.3596742881  -1.9072074277
O   -1.5790589731  -0.4465069164   2.6929909964
O    0.0123665640   2.5923213397  -1.7932125914
N   -0.5499203946   1.4874064735   0.1097195281
N    1.6964055771   1.9142226229  -0.4376772939
N    3.6733823302   1.0276006109  -0.0414631614
C   -0.2644327819   1.2054729220   1.5142526263
C   -0.8330525153   2.2660695050   2.4515082643
C   -1.9577382480   1.4356373029  -0.2860637051
C   -0.7430945981  -0.2019387176   1.8597166393
C    0.3211347241   2.0293802695  -0.7639845248
C   -0.3154132684   3.6564722554   2.1194445308
C   -2.3552563654   0.1002344190  -0.7959046367
C   -0.4023952373  -2.4986721831   1.3764066743
C    0.6512882139  -3.3254121366   0.6775807686
C   -3.2795307955  -0.7971210160  -0.3789432986
C    0.6445376745  -3.1898785701  -0.8369465000
C    2.6146828205   2.9275323663  -0.5947960022
C    2.3985819601   0.7900477741  -0.1141600369
C   -3.2256020982  -1.8873781406  -1.3008351675
C   -2.2675954931  -1.5683893388  -2.1991262394
C    3.8187595821   2.3624132350  -0.3272976186
C    1.6782094653  -4.0011821897  -1.5519468039
C    2.5801338069  -4.8054733868  -0.9997481774
H    0.8157511420   1.2005211383   1.6619591600
H   -1.9244672486   2.2614412327   2.4507034408
H   -0.5297898303   1.9971207451   3.4646974409
H   -2.1554506668   2.2126212817  -1.0233694944
H   -2.5834338784   1.6735522181   0.5729033055
H   -0.6806999662   4.0171924012   1.1566170095
H   -0.6451806177   4.3714487915   2.8723575803
H    0.7759854033   3.6868473842   2.0982177486
H   -1.4020703432  -2.7099107172   0.9891611984
H   -0.3965196917  -2.7086266314   2.4468993108
H    0.4636409224  -4.3660896455   0.9539835993
H    1.6345025777  -3.0739133563   1.0852236590
H   -3.9212830925  -0.6959135155   0.4813689521
H    0.7707605006  -2.1432139411  -1.1336169420
H   -0.3418069604  -3.4691409634  -1.2233317291
H    2.3298340313   3.9333549978  -0.8519748821
H    1.9272169085  -0.1692099368   0.0270051350
H   -3.8174044484  -2.7878495436  -1.2871562295
H   -1.8738808335  -2.0743274307  -3.0656043542
H    4.7835263623   2.8426890537  -0.3221920053
H    1.6668696428  -3.9029707584  -2.6334973320
H    3.2864711876  -5.3520315661  -1.6114220618
H    2.6561637425  -4.9588133520   0.0697973697
*