! 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   -4.5824800214   0.5613403093  -0.0456931244
O   -1.2740270840  -0.6408913712  -0.5994706893
N   -2.1823561363   1.4862334088  -0.7846013384
N   -2.0832959202   2.6738966913  -0.1819456907
N   -2.3139067661   2.9319896917  -2.3976695620
C   -3.8489121333  -1.4464994606   1.0304998029
C   -3.5868666317  -0.4312356226  -0.1037518465
C   -2.1960174504   0.2430789463  -0.0363563279
C   -2.7628365487  -2.5231914125   1.0875245370
C   -3.9367462479  -0.7555458573   2.3933003407
C   -5.1845254327  -2.1362605816   0.7357354793
C    0.0556513974  -0.5080511154  -0.3376590637
C   -2.3262208419   1.6555396851  -2.1013861961
C    0.6231934165   0.5363987105   0.3812226735
C    0.8682843516  -1.5168495179  -0.8469118027
C   -2.1636467745   3.5050750714  -1.1876504485
C    2.8300333383  -0.4340029972   0.0729458361
C    1.9971879018   0.5603172192   0.5784709910
C    2.2339565563  -1.4752483381  -0.6433513378
C    4.2907976452  -0.3828067272   0.2764362725
C    4.8324452841   0.1065868067   1.4669429887
C    5.1668734054  -0.8147821650  -0.7215709532
C    6.2056399797   0.1672523363   1.6512649857
C    6.5401447862  -0.7568055610  -0.5362183227
C    7.0661060205  -0.2636902801   0.6503094860
H   -3.6326804172  -0.9721967013  -1.0594102128
H   -1.9425473751   0.5140122106   0.9923380573
H   -2.6152696755  -3.0109173494   0.1224320711
H   -1.7983950631  -2.1432397583   1.4258320536
H   -3.0614315125  -3.2954609177   1.7988749428
H   -4.7469973503  -0.0281324058   2.4382974290
H   -3.0113015188  -0.2448052354   2.6677504400
H   -4.1252993058  -1.4983588001   3.1706745532
H   -6.0199653599  -1.4368003954   0.7400166847
H   -5.3899247183  -2.8976755249   1.4903417239
H   -5.1697854227  -2.6356966482  -0.2358881238
H   -4.7615201623   0.8827704479  -0.9346584069
H   -2.4273676192   0.8413180452  -2.8018083797
H    0.0349074295   1.3504633975   0.7811167066
H    0.4244120104  -2.3381433356  -1.3949737248
H   -2.1083127373   4.5722735390  -1.0434641829
H    2.4191094362   1.3968070698   1.1208626230
H    2.8402575400  -2.2823332626  -1.0342235207
H    4.1765171994   0.4275744665   2.2665227835
H    4.7756257706  -1.1809461427  -1.6626040601
H    6.6038918922   0.5460221586   2.5834670693
H    7.2006947207  -1.0894779060  -1.3261570690
H    8.1374386834  -0.2154735927   0.7936893307
*