! 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    2.7628988331   0.6479015213   0.6972310988
O    0.3853336027   1.6012327252  -0.7003990620
O    3.4533544170   1.3059851848  -1.3201500549
N    0.6211183211  -0.6193721127  -0.4886982356
C    1.9089986393  -0.5254762620  -1.1760504204
C    0.0101553564  -1.8934085286  -0.2816695613
C   -0.6520210025  -2.4913938711  -1.3634191447
C    0.0850462136  -2.5181745215   0.9635483188
C   -0.0761996208   0.5315323077  -0.3285184340
C   -1.4319089379   0.4278738722   0.3412495016
C    2.7100184747  -1.8185471249  -1.0825666218
C    2.7635484566   0.6026325654  -0.6207038703
C   -1.2390670893  -3.7359754524  -1.1776758621
C   -0.5170329230  -3.7678236219   1.1103447236
C   -2.0451590569   1.7765278104   0.5683342431
C   -0.7235425782  -1.8150709696  -2.6996998694
C    0.7598004234  -1.8964352618   2.1487984163
C   -1.1704415714  -4.3731337531   0.0532329707
C   -3.0294021125   2.2655508072  -0.2829052206
C   -1.6243538472   2.5682496084   1.6337207261
C   -3.5870654163   3.5208959122  -0.0743133675
C   -2.1770630689   3.8225583651   1.8447704746
C   -3.1612221608   4.3033221979   0.9895214839
C    3.5372918639   1.6722290849   1.3220448579
H    1.7514847471  -0.2879085404  -2.2319947630
H   -1.3237620825  -0.1051260593   1.2894254547
H   -2.0895993785  -0.1948048315  -0.2714637400
H    2.8930461787  -2.1144864489  -0.0500423766
H    2.2054469728  -2.6374465017  -1.5921252726
H    3.6729993343  -1.6801259126  -1.5731234526
H   -1.7554198934  -4.2091778952  -2.0035110296
H   -0.4682490081  -4.2663335330   2.0708805548
H   -1.4086013036  -2.3418908208  -3.3614976609
H   -1.0673339823  -0.7818165118  -2.6308073539
H    0.2487506708  -1.7952790200  -3.1967225417
H    1.4792810169  -2.5881807103   2.5883164988
H    1.2867114940  -0.9789196751   1.9058948474
H    0.0299151144  -1.6651408657   2.9271234565
H   -1.6309658949  -5.3434246387   0.1854069749
H   -3.3695175077   1.6602160099  -1.1147969090
H   -0.8610586056   2.1995467835   2.3090909916
H   -4.3551557322   3.8856234637  -0.7436835710
H   -1.8400975300   4.4256591094   2.6777746317
H   -3.5943012138   5.2811659943   1.1543580953
H    3.3805370563   1.5548024389   2.3899849151
H    3.2008413763   2.6625881300   1.0169199464
H    4.5982228061   1.5631885425   1.1002167268
*