! 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   -3.6275900706  -0.8777700640  -1.5783172532
O   -1.0561931470  -0.9080732243  -0.7416245254
N   -2.1344296009   1.0578892822  -0.0918717765
N   -2.0211161453   1.8977187827   0.9450820255
N   -2.3741139296   3.0370698855  -0.9521768159
C   -4.5321116098  -0.8821059072   0.7155875380
C   -3.3318531311  -1.1351301572  -0.2273761038
C   -2.0459407197  -0.3769780484   0.0997131615
C   -4.1200646203  -1.1862080181   2.1556649655
C   -5.1054729261   0.5320222065   0.6245323782
C   -5.6336422171  -1.8707967232   0.3116750665
C    0.2616299765  -0.6975344205  -0.4693872256
C   -2.3436675121   1.7530349483  -1.2135434252
C    0.7482948038   0.0341369343   0.6067224110
C    1.1560328648  -1.2875755339  -1.3589896309
C   -2.1783956837   3.0653760879   0.3808600970
C    3.0308067879  -0.4157223601  -0.0968516634
C    2.1197103936   0.1673116440   0.7788350852
C    2.5173323624  -1.1491604557  -1.1695451192
C    4.4860386921  -0.2654512430   0.0984487350
C    5.0275724065   0.9349199870   0.5628496605
C    5.3564063468  -1.3219090043  -0.1772265857
C    6.3955451632   1.0739824196   0.7457945814
C    6.7243474299  -1.1825110232   0.0041905023
C    7.2505813095   0.0162135193   0.4667197937
H   -3.0597492946  -2.1920640311  -0.0874576401
H   -1.7976354777  -0.5281365238   1.1519821627
H   -4.9946363825  -1.1896657123   2.8079730274
H   -3.6474256181  -2.1676458443   2.2426026622
H   -3.4284941462  -0.4449647028   2.5597900947
H   -4.4618478208   1.2827415253   1.0814526157
H   -6.0575921811   0.5731075906   1.1576523209
H   -5.3022087380   0.8298573092  -0.4060667497
H   -6.0494937642  -1.6533561237  -0.6743907523
H   -6.4635580576  -1.8154502321   1.0176320640
H   -5.2752310546  -2.9028612714   0.3083378700
H   -4.2608887347  -1.5347636388  -1.8841544973
H   -2.4498956254   1.3052728107  -2.1867197364
H    0.0969947085   0.5098746443   1.3258213461
H    0.7796808203  -1.8527684953  -2.2020399417
H   -2.1410658440   3.9782949274   0.9538332761
H    2.4728727073   0.7304161085   1.6333610076
H    3.1881029716  -1.6068010869  -1.8855025348
H    4.3788012260   1.7779321951   0.7655020908
H    4.9623094971  -2.2708606756  -0.5188118214
H    6.7945541105   2.0153671262   1.1002810856
H    7.3796183978  -2.0166485265  -0.2097800538
H    8.3177035927   0.1250595075   0.6082935186
*