! 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   -0.0423062775  -1.7946237337   0.6338432889
O   -2.5271053263   0.2108591629  -1.8355673271
O    0.2050661807  -0.8771672563  -1.3833463019
O   -0.3030706475   3.8506085055  -0.6009583092
N   -0.3500224283   1.6192765599  -0.1554800532
N    1.6258312257   2.6964098991  -0.8485472102
N    3.5040562304   2.0758483918  -1.8200275925
C    0.3326891082   0.5409008873   0.5578932745
C   -0.0084926391   0.5216751630   2.0495436578
C   -1.8123532640   1.6609671413  -0.0242436309
C    0.1316669718  -0.7821482455  -0.1811531361
C    0.2538774003   2.7748030548  -0.5158620355
C    0.2898979308   1.8507313749   2.7263141893
C   -2.4545197005   0.4119519614  -0.4965630039
C   -0.2576525061  -3.1023302842   0.0770068185
C   -0.8539427151  -3.9687603976   1.1609621848
C   -3.0081968589  -0.6404271823   0.1540516911
C    0.0310205082  -4.1320365775   2.3992580778
C    2.5273256017   3.7192852516  -0.6432037004
C    2.2746231178   1.7384709394  -1.5765675721
C   -3.4369567510  -1.5584061708  -0.8512577616
C   -3.1112619655  -0.9900489269  -2.0348754378
C    3.6759221429   3.3062197335  -1.2319145284
C    1.3309120335  -4.7986454745   2.0834794161
C    2.5273820820  -4.2370936241   2.2125254187
H    1.4089948612   0.7195949726   0.4981613422
H   -1.0480949244   0.2354068467   2.2190922815
H    0.5986985099  -0.2548537122   2.5154767247
H   -2.1826876759   2.5071789141  -0.5997073206
H   -2.1050464965   1.8381810065   1.0126465879
H    0.1272379352   1.7679095903   3.8005507782
H    1.3290442039   2.1515010565   2.5796378930
H   -0.3464406209   2.6623816964   2.3700684716
H    0.6964014133  -3.4969204442  -0.2796364422
H   -0.9392740343  -3.0358637026  -0.7718702028
H   -1.0510673439  -4.9475153573   0.7159101243
H   -1.8257681315  -3.5639229229   1.4548565922
H   -3.0951458933  -0.7556199358   1.2227384910
H   -0.5176527530  -4.7363355097   3.1271283596
H    0.2089898829  -3.1625531944   2.8701149696
H    2.2808819894   4.6105068532  -0.0922960347
H    1.7855358147   0.8431983998  -1.9254244414
H   -3.9174110917  -2.5125386226  -0.7073929863
H   -3.2394811913  -1.3011575111  -3.0593976536
H    4.6197287524   3.8257826811  -1.2663685630
H    1.2639090121  -5.8151170188   1.7030512772
H    3.4342798048  -4.7708316172   1.9577189555
H    2.6463630704  -3.2235519238   2.5787740280
*