! 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   -3.8441034289  -0.4069322836  -1.6236233123
O   -1.0892436814  -0.8054198735  -0.8563688978
N   -2.1053549451   1.1058370194  -0.0153674095
N   -2.0938002948   1.8448740602   1.1005848008
N   -2.0627684580   3.1631678459  -0.7112860643
C   -4.4900388906  -1.1422278042   0.6465785014
C   -3.3931085583  -1.0063759633  -0.4322407298
C   -2.0765558979  -0.3452099018   0.0282423283
C   -3.9687245053  -2.0158559479   1.7894653217
C   -4.9582766760   0.1999376139   1.2105056423
C   -5.6869716786  -1.8549577021   0.0086334129
C    0.2290348730  -0.6091216091  -0.5695042142
C   -2.0777521245   1.9077012339  -1.0866440270
C    0.7104751690  -0.0168936546   0.5912006044
C    1.1252863235  -1.0657635610  -1.5319931102
C   -2.0812623073   3.0648432674   0.6330075612
C    2.9956208832  -0.3564585290  -0.1651731360
C    2.0806358455   0.1020509171   0.7784996043
C    2.4859117220  -0.9417564992  -1.3272257484
C    4.4494331599  -0.2340265511   0.0582334940
C    5.3249278893  -0.0061711957  -1.0056728922
C    4.9858849503  -0.3473772552   1.3429571175
C    6.6911003385   0.1023701696  -0.7918379104
C    6.3511660252  -0.2342806455   1.5574995587
C    7.2109946605  -0.0101471498   0.4906390264
H   -3.1083226253  -2.0288667149  -0.7013610846
H   -1.8477438755  -0.6189756376   1.0606816932
H   -3.1677656863  -1.5413806886   2.3583982485
H   -4.7728890948  -2.2252129978   2.4966938811
H   -3.5960758814  -2.9755591302   1.4245218105
H   -5.8143061463   0.0413115893   1.8686032349
H   -5.2915030086   0.8975328333   0.4371060813
H   -4.1889882658   0.6973715814   1.7992980855
H   -6.4469363125  -2.0524986070   0.7666197690
H   -5.3991170968  -2.8145699026  -0.4268686853
H   -6.1596004732  -1.2601074699  -0.7736567253
H   -4.3929376232   0.3575880352  -1.4150875132
H   -2.0457257514   1.5545069462  -2.1039081701
H    0.0564607357   0.3670417427   1.3610969948
H    0.7512659560  -1.5324114664  -2.4342961958
H   -2.0744434676   3.9208249215   1.2889306398
H    2.4302155165   0.5851433888   1.6817946933
H    3.1589251570  -1.3295467456  -2.0811132722
H    4.9380584702   0.1063650125  -2.0107951226
H    4.3340967651  -0.5446958892   2.1848816729
H    7.3505788764   0.2827270248  -1.6306571648
H    6.7438835404  -0.3309118267   2.5612279780
H    8.2766762296   0.0748235847   0.6571956325
*