! 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    0.0688833093  -1.1094983610   0.0657547736
O   -3.6537664642   0.3553081005   0.1881627322
O   -1.4212735538  -1.1881162789   1.7305926868
O    0.1579831872   1.3982142960  -2.2779735855
N   -0.4910610851   1.5934639035  -0.1009420883
N    1.7765573619   1.4707039926  -0.7010282552
N    3.9236897072   0.9873971009  -0.8132058672
C   -0.3221901431   0.9100902355   1.1865070317
C   -1.0894585882   1.5645561382   2.3258989315
C   -1.8699067085   1.8439333282  -0.5241990433
C   -0.6525318743  -0.5762002448   1.0324435364
C    0.4211521692   1.4618964522  -1.0965821609
C   -0.7081235002   3.0209034186   2.5362432164
C   -2.6841866594   0.6132000499  -0.7256360149
C   -0.1153529450  -2.4978835071  -0.2546251138
C    1.0031466702  -2.9178908416  -1.1773156311
C   -2.6590816567  -0.3782513850  -1.6512131119
C    2.3965797235  -2.8221200257  -0.5512022127
C    2.3917292366   2.1965835331   0.2979172748
C    2.7565316415   0.7697962931  -1.3389925978
C   -3.6724641520  -1.3089899863  -1.2751754304
C   -4.2386878087  -0.8113987381  -0.1517918632
C    3.7076852789   1.8835416768   0.2057851272
C    2.5286598803  -3.6501045653   0.6859623333
C    2.7612364474  -3.1642470611   1.8996775372
H    0.7335044614   0.9422224060   1.4627467031
H   -2.1675434573   1.4684307892   2.1936399475
H   -0.8501612903   1.0026866797   3.2297913266
H   -1.8395365761   2.4329265942  -1.4379880053
H   -2.3456987175   2.4791021683   0.2228659828
H    0.3582097823   3.1293121141   2.7416885479
H   -0.9479113477   3.6488236703   1.6775029372
H   -1.2443025664   3.4281732534   3.3930648449
H   -1.0868960740  -2.6220998283  -0.7377580270
H   -0.1119943498  -3.0926680115   0.6604139409
H    0.9705771228  -2.3286780987  -2.0973513141
H    0.8004927289  -3.9514666913  -1.4699032040
H   -1.9928426894  -0.4431240200  -2.4957665274
H    2.6412747467  -1.7820029968  -0.3267918553
H    3.1246205481  -3.1581588169  -1.2951083809
H    1.8652643744   2.8872565966   0.9337365225
H    2.5485024811   0.1159361024  -2.1708108220
H   -3.9410775228  -2.2246242200  -1.7761722779
H   -5.0389504041  -1.1546156321   0.4837294799
H    4.5145142476   2.2621106587   0.8120889079
H    2.4053942687  -4.7233511149   0.5615233019
H    2.8396976889  -3.8098346840   2.7650637764
H    2.8862982747  -2.1012139291   2.0746419485
*