! 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   -3.9264542324  -0.6423326238  -1.4943936246
O   -1.0886284484  -0.8991988988  -0.7397135232
N   -2.1493550718   1.1088402440  -0.2566804518
N   -2.1648372948   2.0406288574   0.7045779869
N   -2.1235507277   3.0026098950  -1.3189646740
C   -4.4234035294  -1.1228378248   0.8795425246
C   -3.3896071873  -1.0743024675  -0.2669014267
C   -2.0851526249  -0.3083531305   0.0514961004
C   -4.9229682980   0.2596794676   1.3002207498
C   -5.6142263658  -1.9600237783   0.4017388583
C   -3.8013753782  -1.8258165758   2.0885822260
C    0.2272655430  -0.6580169067  -0.4774658809
C   -2.1158505965   1.6996882126  -1.4568684557
C    1.1306112021  -1.3037890998  -1.3171250033
C    0.6995156858   0.1503594554   0.5484332357
C   -2.1573857157   3.1532025986   0.0202631618
C    2.9904265540  -0.3454354284  -0.0959243021
C    2.4893336312  -1.1486018973  -1.1238777874
C    2.0686480433   0.2954125926   0.7270505722
C    4.4429177332  -0.1802207229   0.1071039439
C    5.3188918247  -0.1518196593  -0.9801823074
C    4.9774711243  -0.0464206514   1.3905109756
C    6.6838170983   0.0047310122  -0.7906094969
C    6.3419499308   0.1136365818   1.5800607287
C    7.2020807978   0.1393206643   0.4903691831
H   -3.0729445359  -2.1095291563  -0.4303284189
H   -1.8463364004  -0.3805781950   1.1143199651
H   -4.1392889084   0.8689750417   1.7493830471
H   -5.3539229889   0.8288377574   0.4716695872
H   -5.7145242889   0.1541350607   2.0440654303
H   -6.1646330451  -1.4813220562  -0.4079994747
H   -6.3158162789  -2.1116266358   1.2222220407
H   -5.3002556642  -2.9456218949   0.0537701497
H   -3.3964817385  -2.8047160536   1.8211239625
H   -4.5583166397  -1.9849696678   2.8582854623
H   -2.9996168480  -1.2501097888   2.5535634442
H   -4.4770526657   0.1357290403  -1.3536347743
H   -2.0681753504   1.1652453444  -2.3912519591
H    0.7632320765  -1.9389633910  -2.1129865380
H    0.0393454030   0.6858062968   1.2160018860
H   -2.1728372578   4.1152635937   0.5073515998
H    3.1682528153  -1.6819048277  -1.7769209340
H    2.4109711591   0.9460890404   1.5212622961
H    4.9321921194  -0.2332054491  -1.9882986385
H    4.3259409411  -0.0868746306   2.2545408330
H    7.3429267069   0.0297598723  -1.6485214776
H    6.7340595432   0.2101873480   2.5840252630
H    8.2667040201   0.2629774942   0.6382016689
*