! 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    0.8937767070  -2.4245089841  -0.3494292819
O   -2.9088143561   2.4942069816  -0.5005788707
O    1.1725000355  -0.8565652305   1.2181890797
O    1.6684091020   0.6510135019  -1.3512330648
N   -0.3073330334   0.8998845636  -0.2871170007
N    1.0488578223   2.7592484244  -0.8081987455
N    0.7692729255   4.9246352699  -1.1061912484
C   -0.5378621702  -0.5330934874  -0.4362063682
C   -0.8810555409  -0.9670734270  -1.8608406730
C   -1.0575458477   1.5655254724   0.7811791718
C    0.6168071560  -1.2747692866   0.2313007901
C    0.8317701918   1.3637552956  -0.8321179082
C   -2.0512389449  -0.1909645160  -2.4448471435
C   -2.5072123468   1.6600791060   0.4873548938
C    1.9669028326  -3.2242487197   0.1768821749
C    1.5263666666  -4.0997686336   1.3315555593
C   -3.5819832496   1.0283467914   1.0168941854
C    2.6906708542  -4.9728190077   1.8017678571
C    2.2954950680   3.3342000513  -0.6838267926
C    0.1725270839   3.7720080612  -1.0729498048
C   -4.7233721148   1.5049055461   0.3025026205
C   -4.2514369578   2.3864114298  -0.6068709241
C    2.0941064924   4.6637191276  -0.8512415959
C    2.3121286310  -5.8381141630   2.9598319512
C    2.3428304547  -7.1653879149   2.9590076579
H   -1.4156007520  -0.7612332670   0.1786056848
H   -0.0153118405  -0.8864513729  -2.5176267486
H   -1.1467096517  -2.0240316813  -1.8227986234
H   -0.6283836491   2.5449484542   0.9854478157
H   -0.9369324719   0.9880237954   1.6996263190
H   -2.3202916005  -0.6039205665  -3.4172404216
H   -2.9361330468  -0.2532905906  -1.8084785375
H   -1.8162704953   0.8622324181  -2.5956535015
H    2.8033307451  -2.5836412620   0.4619463430
H    2.2865400899  -3.8364943890  -0.6654448431
H    0.6949875885  -4.7347636931   1.0164912921
H    1.1699477170  -3.4862698640   2.1622703037
H   -3.5634663521   0.3072426060   1.8184293488
H    3.5219087964  -4.3238085656   2.0972887974
H    3.0519796335  -5.5916735227   0.9761064051
H    3.1791340350   2.7597557240  -0.4664368120
H   -0.8726158096   3.6039185228  -1.2729876205
H   -5.7537593127   1.2254687983   0.4484303226
H   -4.7266897501   2.9940937379  -1.3596448578
H    2.8292628563   5.4502886823  -0.8018273647
H    1.9871193307  -5.3173206685   3.8567979793
H    2.0558637927  -7.7399462847   3.8302894450
H    2.6572738233  -7.7281613775   2.0872568988
*