! 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    0.3993693754  -0.8160502833   0.9181950305
O   -3.3507194579   0.0492435606   0.1349665498
O   -1.2665194572  -0.5513704369   2.3826609185
O    0.6589588791   0.8568108978  -2.1165164029
N   -0.3627578562   1.5837721041  -0.2137177652
N    1.9759700514   1.5595173950  -0.4148973445
N    3.6328926199   2.6332623826   0.5618872155
C   -0.3497580184   1.3857050748   1.2395092970
C   -1.3584066124   2.2516060578   1.9800926636
C   -1.6705466549   1.4934397658  -0.8681060624
C   -0.4934576429  -0.1010306201   1.5752642134
C    0.7107138814   1.2846901811  -0.9838268293
C   -1.1572798197   3.7379948477   1.7344158831
C   -2.3215547877   0.1604358003  -0.7427618675
C    0.4578853287  -2.2319391702   1.1641430393
C    1.6103707323  -2.7970625071   0.3653316568
C   -2.0827708069  -1.0461044276  -1.3143566214
C    1.4254820225  -2.7786133503  -1.1545361736
C    3.0977262171   0.7813131497  -0.5882199611
C    2.3654242843   2.6664430011   0.2807897585
C   -3.0180638979  -1.9585933187  -0.7420712590
C   -3.7576807222  -1.2363416681   0.1310198876
C    4.0981004807   1.4534647929   0.0335500851
C    0.4070379435  -3.7619745045  -1.6378253985
C    0.6362129716  -4.7059327115  -2.5435668501
H    0.6344744467   1.6611053690   1.6219260246
H   -2.3842317506   1.9625933967   1.7491038982
H   -1.2249061705   2.0492087533   3.0432150440
H   -1.5420288909   1.7516843004  -1.9159317694
H   -2.3171349494   2.2623805141  -0.4474303764
H   -1.3230157105   4.0215005517   0.6944210494
H   -1.8565215816   4.3139204975   2.3397284338
H   -0.1507690963   4.0567560893   2.0102304736
H   -0.4974150236  -2.6862063966   0.8926768654
H    0.6196253561  -2.4051585465   2.2291652825
H    1.7610427322  -3.8260197332   0.7003724411
H    2.5219982848  -2.2561916819   0.6325122339
H   -1.3291368309  -1.2597009332  -2.0548848108
H    2.3853090777  -2.9892173190  -1.6312464979
H    1.1382490533  -1.7736524043  -1.4790150938
H    3.0813125556  -0.1589396963  -1.1119457434
H    1.6898650314   3.4758477898   0.5098516071
H   -3.1277333388  -3.0093628762  -0.9568030346
H   -4.5791425541  -1.4861326715   0.7829292679
H    5.1286685647   1.1535451910   0.1314587707
H   -0.5888262941  -3.6907207963  -1.2076628501
H   -0.1409798600  -5.3928294712  -2.8534801036
H    1.6084704946  -4.8307498591  -3.0072069612
*