! 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   -0.0746950459  -0.9958445548   0.4477394279
O   -3.7805848074   0.5473665847  -0.1443408715
O   -1.8157453726  -0.7780707891   1.8317683267
O    0.3287620898   1.0756419405  -2.2694704761
N   -0.5522052603   1.6493604990  -0.2460502686
N    1.7601679480   1.3861736797  -0.5456964145
N    3.8829260139   0.8532861724  -0.3016005618
C   -0.5463352957   1.1853003986   1.1471760278
C   -1.4016971488   2.0441436937   2.0686293150
C   -1.8654887968   1.8577737369  -0.8578312855
C   -0.9145959691  -0.3003684483   1.1906673104
C    0.4588478892   1.3331878709  -1.0927802863
C   -1.0314697022   1.8530864258   3.5328360510
C   -2.6981740950   0.6277288539  -0.9583611091
C   -0.2794065264  -2.4098735180   0.2992114561
C    0.9064624942  -2.9743782773  -0.4450000311
C   -2.6016249667  -0.5053865913  -1.6981198652
C    2.2123609813  -2.9117038768   0.3474280787
C    2.2784055085   2.2687332566   0.3793892510
C    2.7793867539   0.5624734880  -0.9209939174
C   -3.6913073016  -1.3382134851  -1.3062399338
C   -4.3683767473  -0.6471869773  -0.3607729203
C    3.5825721247   1.9211761414   0.5092776974
C    3.3430969815  -3.5460668168  -0.3955363239
C    4.4580160819  -2.9256915041  -0.7638161207
H    0.4776754560   1.2396002615   1.5201993095
H   -1.2378432115   3.0900920618   1.8014582505
H   -2.4639621522   1.8451342274   1.9263928401
H   -1.7121301150   2.2959398969  -1.8416050440
H   -2.3929011684   2.6122508608  -0.2742514723
H   -1.1944943445   0.8315648519   3.8735445428
H    0.0158871460   2.1021599603   3.7109226882
H   -1.6351668845   2.5067059123   4.1618414581
H   -1.2053118684  -2.5762639566  -0.2554138492
H   -0.3799341072  -2.8765529910   1.2814874628
H    1.0170733075  -2.4674494023  -1.4077231947
H    0.6707029517  -4.0168774184  -0.6745943329
H   -1.8424733105  -0.7251550633  -2.4304439160
H    2.0645163380  -3.4381144306   1.2967271022
H    2.4661278025  -1.8791835192   0.5971281057
H    1.7060025972   3.0708056387   0.8131615135
H    2.6458487699  -0.2278198632  -1.6424717733
H   -3.9344080182  -2.3195591731  -1.6796211523
H   -5.2532244926  -0.8618329457   0.2162033615
H    4.3263031946   2.3881989684   1.1340360826
H    3.2165002885  -4.5951755732  -0.6509240282
H    5.2397977148  -3.4424050646  -1.3057577399
H    4.6332992025  -1.8804729431  -0.5349286153
*