! 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   -4.4083746102   0.8004112095   0.5700716020
O   -1.3237877188  -0.5930404808  -0.4732570827
N   -2.1939999217   1.5422361043  -0.7477567722
N   -2.3612424094   1.5060855254  -2.0714311463
N   -2.2456818169   3.6270863920  -1.3454395024
C   -3.7949695354  -1.5569731768   0.9104489416
C   -3.6276106052  -0.2639493920   0.0701480534
C   -2.2148272128   0.3341131156   0.0535187268
C   -3.2441050782  -2.7778925037   0.1683020074
C   -3.1290942755  -1.4345170757   2.2800177491
C   -5.2988715597  -1.7887248853   1.1068623614
C    0.0152132093  -0.4574883914  -0.2706331303
C   -2.1376182702   2.8070473853  -0.3304993538
C    0.8047256504  -1.4728089288  -0.8030810662
C    0.6154545813   0.5888680774   0.4179627872
C   -2.3781254488   2.7751592861  -2.3814660176
C    2.8039059284  -0.4008111382   0.0483521663
C    2.1760746282  -1.4410662380  -0.6422486320
C    1.9952741301   0.6053793370   0.5692224696
C    4.2697467822  -0.3707959374   0.2177526804
C    4.8466169382   0.1457690760   1.3800607729
C    5.1163154300  -0.8590625151  -0.7800062252
C    6.2240356478   0.1757586008   1.5380921447
C    6.4936577382  -0.8332620330  -0.6202104127
C    7.0543764579  -0.3146647801   0.5392028162
H   -3.9132054040  -0.4969831593  -0.9652329188
H   -1.9437418777   0.6379555245   1.0709048610
H   -3.6574601330  -2.8527032163  -0.8402732242
H   -2.1598357444  -2.7788967723   0.0854635784
H   -3.5262825911  -3.6880463405   0.7006144199
H   -2.0397708958  -1.3950865422   2.2122454286
H   -3.3734079448  -2.3014493651   2.8967600537
H   -3.4672452179  -0.5480919273   2.8196224884
H   -5.8359969160  -1.8020766468   0.1546479334
H   -5.7619280381  -1.0397098344   1.7501253310
H   -5.4655506302  -2.7572837908   1.5806093164
H   -5.3263256273   0.6441424660   0.3298771692
H   -2.0201068001   3.0832934597   0.7056264040
H    0.3383807761  -2.2932101780  -1.3335965450
H    0.0495660181   1.4073304920   0.8390070682
H   -2.4877152393   3.1041099526  -3.4026833903
H    2.7625576434  -2.2559138930  -1.0467331147
H    2.4391373979   1.4434238153   1.0910732068
H    4.2153832592   0.5116496005   2.1801452354
H    4.6990922674  -1.2470559418  -1.7008526118
H    6.6490970898   0.5760266472   2.4492344043
H    7.1303036714  -1.2127497932  -1.4086409730
H    8.1289540545  -0.2929851577   0.6633298903
*