! 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    2.5000578613  -1.8617223291   0.7277943717
O    1.9232128781  -1.3696527887  -1.3748239979
O   -0.4363317220   1.9425533195  -1.6263419873
O    2.5223299056   1.3136253869   0.1608153718
N    0.7023206075  -0.6416351686   0.4433918246
N   -0.0997909154   0.2413908212  -0.2190554971
C    0.9127646958  -0.5628102516   1.8749192661
C   -1.5080102815   0.0231578838  -0.0896227752
C    1.9504485184  -1.6670244172   2.0416049616
C   -2.1273980703  -0.9421565116  -0.8882351403
C   -2.2145211022   0.7716398083   0.8542903149
C    1.7190037285  -1.2890039089  -0.1891711540
C    0.3520187374   1.3007320410  -0.9540561082
C   -3.4892651581  -1.1605169323  -0.7116362233
C   -3.5785409900   0.5250870835   0.9955067191
C   -1.3624941684  -1.7377711679  -1.9009775617
C   -1.5672124724   1.8007996743   1.7349419237
C   -4.2103229804  -0.4340752769   0.2238779964
C    1.8182551990   1.6752743774  -0.9910493630
C    3.9194655088   1.4118220830  -0.0014961838
H    0.0008821858  -0.7852948290   2.4262898241
H    1.2829038150   0.4185230411   2.1703561613
H    2.7553261860  -1.3965051518   2.7195347928
H    1.5014621878  -2.6035318227   2.3702289097
H   -3.9903984336  -1.9028721984  -1.3201760306
H   -4.1464204077   1.0951292892   1.7204216194
H   -0.6994390097  -1.1163528710  -2.5010477309
H   -0.7479324259  -2.5048894773  -1.4269837944
H   -2.0464919049  -2.2467272210  -2.5784010783
H   -0.6515010991   2.2212397018   1.3261150932
H   -2.2502035425   2.6297117014   1.9163192393
H   -1.3202350378   1.3757276147   2.7097319642
H   -5.2705355541  -0.6129223013   0.3460262077
H    1.8495196471   2.7594202942  -1.1515871024
H    2.2409792832   1.2146911476  -1.8944544972
H    4.3819332041   1.1066470629   0.9353962154
H    4.2344913526   2.4361619921  -0.2269909937
H    4.2826172573   0.7569812025  -0.8005320521
*