! 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   -4.6143614436   0.3752127887   0.0175792100
O   -1.2528169113  -0.5596273945  -0.6922173122
N   -2.2542702325   1.5273352122  -0.5577527916
N   -2.7120550926   1.7458859901  -1.7961853802
N   -2.0338879606   3.6670021797  -0.8535001099
C   -3.7400426866  -1.6491374062   0.9408638770
C   -3.5547775623  -0.5389498038  -0.1173781494
C   -2.2008781832   0.1985463912   0.0051443438
C   -5.0149613219  -2.4212817141   0.5894927388
C   -2.5687004332  -2.6344801338   0.9292904797
C   -3.8841100255  -1.0672718605   2.3494117272
C    0.0772039374  -0.4235726670  -0.4373619003
C   -1.8544300187   2.6786643847  -0.0137520224
C    0.6172654289   0.2616454570   0.6438534464
C    0.9270193817  -1.0596152975  -1.3382695316
C   -2.5598256984   3.0377888638  -1.9229617167
C    2.8606661152  -0.3514383218  -0.0610585534
C    1.9936012717   0.2871214606   0.8210711748
C    2.2948020768  -1.0227799501  -1.1483301831
C    4.3209170110  -0.3284255785   0.1519931997
C    5.1120240180  -1.4259066384  -0.1948901691
C    4.9471323411   0.7856159926   0.7153582557
C    6.4827447974  -1.4104430625   0.0155920653
C    6.3170767156   0.7994327390   0.9301708907
C    7.0919386033  -0.2985402278   0.5813111748
H   -3.5724606214  -1.0108663903  -1.1087037299
H   -1.9396970405   0.3323169852   1.0578830167
H   -5.9031436482  -1.7918330479   0.6326037274
H   -4.9563356276  -2.8516860711  -0.4128308085
H   -5.1619081319  -3.2446923019   1.2902305945
H   -2.3832041458  -3.0442553057  -0.0649816045
H   -2.7979664332  -3.4736938240   1.5890093163
H   -1.6375930450  -2.1987629195   1.2952409289
H   -3.0019152697  -0.5085487715   2.6693265702
H   -4.0157285976  -1.8768572098   3.0690974432
H   -4.7476737970  -0.4097730502   2.4413219159
H   -4.7293902197   0.8344890129  -0.8212269781
H   -1.4555026360   2.7520824090   0.9863080559
H    0.0050112475   0.7634396817   1.3795611081
H    0.5104522718  -1.5814596688  -2.1902282645
H   -2.8443274882   3.5515008693  -2.8277997053
H    2.3841082429   0.8038515739   1.6882691249
H    2.9297998250  -1.5138284658  -1.8745581539
H    4.6533508292  -2.3121010496  -0.6152306001
H    4.3639732304   1.6603393137   0.9743967211
H    7.0743401567  -2.2750841065  -0.2553066579
H    6.7804351668   1.6750848338   1.3654970468
H    8.1607247851  -0.2877595871   0.7490142282
*