! 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   -0.8482981099  -2.7925449068  -0.2168576709
O    2.5879323221   2.3054197199   0.2204129539
O    0.5802812976   3.2881633056   0.3360605311
N   -0.9545180985  -0.5232124581  -0.1832948192
N    1.0885260860  -1.6216848272  -0.4010499528
N   -1.4986778197   1.5849058067   0.0751418524
N    0.8289478080   1.0103168133  -0.0070156976
C    3.0164092777  -2.6527309619   0.7451593051
C    2.0005379514  -2.7494472763  -0.3846705041
C   -2.3580204760  -0.4571774175  -0.1735211800
C    3.9145286586  -1.4183118218   0.7051133261
C   -2.6835404496   0.8869745418  -0.0109285933
C   -0.4507822913   0.7553631927  -0.0305251019
C   -0.2257643430  -1.7461623357  -0.2629273534
C   -3.3607326421  -1.4059238975  -0.3072294145
C   -3.9874126946   1.3403479406   0.0347210012
C    4.7563561163  -1.3079169330  -0.5579829243
C   -4.6755643382  -0.9565384367  -0.2634695624
C   -4.9889240114   0.3893585290  -0.0934131892
C    1.2579727448   2.2816992030   0.1921680696
C    3.2115716903   3.5676979483   0.4329442593
H    3.6399139339  -3.5501149523   0.6974219598
H    2.4897415078  -2.6924022876   1.7020521155
H    1.4265227171  -3.6673954668  -0.2840903176
H    2.5077262242  -2.8070645136  -1.3500835667
H    3.3209293063  -0.5074428157   0.8289824317
H    4.5750930053  -1.4522458407   1.5745515754
H    1.4655121953  -0.6759688976  -0.3532706272
H   -3.1519304836  -2.4533517775  -0.4416893126
H   -4.2115998203   2.3902214045   0.1634568683
H    5.3616833777  -2.2038551638  -0.7096650318
H    4.1457403449  -1.1695228784  -1.4517689516
H    5.4364932441  -0.4574288182  -0.5012746287
H   -5.4737147255  -1.6790413231  -0.3654931976
H   -6.0243286915   0.6995239523  -0.0629625917
H    4.2808228909   3.3749519029   0.4337529364
H    2.9796233406   4.2737858131  -0.3646540050
H    2.9295424107   4.0025554350   1.3920038554
H   -1.3856385216   2.5823722605   0.1923419138
*