! 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   -3.8840024008  -0.7234464722  -1.4942587011
O   -1.0798345790  -0.9436057158  -0.7051748526
N   -2.1319992906   1.0804272902  -0.2733714225
N   -2.1396680562   2.0357196543   0.6644887693
N   -2.1338548219   2.9478391881  -1.3821132533
C   -4.4450704755  -1.0669979834   0.8896444714
C   -3.3820151070  -1.0950157630  -0.2320481135
C   -2.0740862344  -0.3288617610   0.0703222187
C   -5.6433029372  -1.8996040232   0.4219115938
C   -3.8694200469  -1.7251844766   2.1464088575
C   -4.9265661889   0.3436306828   1.2333988851
C    0.2361776670  -0.6871629269  -0.4545200894
C   -2.1159414581   1.6421537879  -1.4888982905
C    1.1416308572  -1.3441445835  -1.2831582720
C    0.7053002361   0.1482192577   0.5508790882
C   -2.1522757202   3.1317193702  -0.0464001728
C    2.9977323153  -0.3464573774  -0.0880702411
C    2.4999268884  -1.1749728570  -1.0972351881
C    2.0734641869   0.3077457785   0.7215388941
C    4.4491908523  -0.1750959403   0.1164921278
C    5.3323500067  -0.1791638390  -0.9652545563
C    4.9759536416  -0.0087155727   1.3994468479
C    6.6968210950  -0.0244165409  -0.7703569115
C    6.3396881614   0.1501170575   1.5941738988
C    7.2072299739   0.1416221584   0.5100977755
H   -3.0749096435  -2.1416627330  -0.3311930732
H   -1.8382530958  -0.3785567353   1.1353872456
H   -6.1534510068  -1.4555824341  -0.4331362895
H   -5.3471928756  -2.9126779890   0.1440775009
H   -6.3751052106  -1.9810553296   1.2260294451
H   -4.6442808648  -1.8155512778   2.9098568949
H   -3.0541400878  -1.1543018174   2.5934632115
H   -3.4961458854  -2.7311505989   1.9389283925
H   -4.1455909871   0.9547779169   1.6831742270
H   -5.7437351192   0.2863059387   1.9542803427
H   -5.3176971417   0.8856037537   0.3676908391
H   -4.4316981389   0.0644784526  -1.4089354314
H   -2.0722604236   1.0854611905  -2.4104894741
H    0.7758874100  -1.9997208154  -2.0630021693
H    0.0429525636   0.6930593618   1.2084305502
H   -2.1693563915   4.1051647674   0.4173410334
H    3.1812749564  -1.7185245798  -1.7392616557
H    2.4134238517   0.9792540681   1.4991207803
H    4.9519501255  -0.2863944826  -1.9733762494
H    4.3184505715  -0.0234800479   2.2597174228
H    7.3621196528  -0.0261804854  -1.6238312903
H    6.7253644614   0.2719013896   2.5979039833
H    8.2715961127   0.2626734002   0.6619646370
*