! 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    2.9128864869   2.0767353598   1.2439176260
O    1.0739714133   0.1827586566   1.0505013288
N    2.2515737749  -1.0973355252  -0.4905231084
N    2.0504496822  -1.3927025214  -1.7798167536
N    2.7676605709  -3.1988881533  -0.6608016287
C    4.4929325007   1.1077401891  -0.2644525172
C    3.2986531504   0.8443939691   0.6817257003
C    2.0402210031   0.2331562426   0.0310134444
C    4.0912117676   1.9771682577  -1.4580776173
C    5.5742325643   1.8315216731   0.5485288044
C    5.1147364980  -0.1949297455  -0.7804958458
C   -0.2547719037   0.1667166355   0.7476977420
C    2.6796550874  -2.1829706328   0.1608076754
C   -0.7746144175   0.0232705579  -0.5322295220
C   -1.1179725810   0.3015644359   1.8313108331
C    2.3758467786  -2.6577669302  -1.8323347545
C   -3.0337049116   0.1635789568   0.3544017661
C   -2.1508579224   0.0254422609  -0.7133410935
C   -2.4852002291   0.2995277455   1.6324756699
C   -4.4947437166   0.1650874190   0.1443611270
C   -5.3558024493  -0.3965501010   1.0897314339
C   -5.0526902030   0.7288852269  -1.0053010747
C   -6.7287092793  -0.3931974683   0.8928780583
C   -6.4250702589   0.7283081661  -1.2044583649
C   -7.2700728043   0.1681654553  -0.2557665042
H    3.6440074154   0.1544188253   1.4675762787
H    1.7093396541   0.8535824719  -0.8055185835
H    3.4089129108   1.4591119649  -2.1349161424
H    3.6178128510   2.9103306181  -1.1510737048
H    4.9757670573   2.2383853269  -2.0416642823
H    5.2554182087   2.8133385400   0.8948278462
H    6.4640610869   1.9745810892  -0.0668940623
H    5.8741440026   1.2471385679   1.4221834134
H    6.0733665306   0.0281385604  -1.2524299570
H    4.5115965541  -0.6914739259  -1.5393043054
H    5.3128131787  -0.9053496192   0.0253107501
H    2.3087511161   1.9040675541   1.9730958609
H    2.9076017656  -2.1964201296   1.2146836501
H   -0.1431946335  -0.1088383831  -1.3993488784
H   -0.7132699852   0.4219537624   2.8280825531
H    2.3233229747  -3.2173080170  -2.7526139501
H   -2.5319577424  -0.1091240922  -1.7175625766
H   -3.1327388259   0.4292465069   2.4902776595
H   -4.9514965032  -0.8589272459   1.9815404643
H   -4.4123033923   1.1917471565  -1.7455781648
H   -7.3766595441  -0.8385092833   1.6364339737
H   -6.8354810041   1.1749190545  -2.1006858335
H   -8.3409666007   0.1695811625  -0.4101662123
*