! 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    2.2368621597   0.6840707559  -1.3445919723
O   -2.2441507655   1.4815336938   0.3172543369
O   -0.5744526990  -0.4268769947   1.3227805209
O    5.6219919317  -1.9108509889   0.1256668841
O   -5.6806335906  -1.2664593950   1.3130441710
O    3.1803812870   0.6619238188   3.1228744819
O   -3.0772678287  -2.0526374367  -2.4509952192
O    0.5611515877  -1.3236148888  -0.3727689372
N    3.9099338234  -0.5957757579  -0.6359035386
N   -3.9448913547   0.1407423861   0.8173665084
N    2.6817098690   0.7217916185   0.8925633797
N   -2.6350840924  -0.2565271156  -1.1077586101
C    0.0036187991   0.9862960353  -0.4540157260
C    1.1181855852   1.4581415507  -1.1526967767
C   -1.1140446853   1.8218542250  -0.3874556154
C    1.1317199064   2.7106433874  -1.7371996731
C   -1.1237084257   3.0674427899  -0.9880379063
C    0.0047970942   3.5110151363  -1.6559407755
C    0.0298587624  -0.3726165760   0.1480896175
C    2.9639030440   0.2510365470  -0.2978303261
C   -2.9635821663   0.3946348661  -0.0190446504
C    4.6495940734  -1.0466297338   0.3699374648
C   -4.6732609262  -0.9294561839   0.5236657961
C    3.4238451672   0.2507481518   1.8886278957
C   -3.3663466966  -1.3322737248  -1.3792745525
C    4.4500503922  -0.6592132561   1.6890639296
C   -4.4271466292  -1.7328452250  -0.5829138324
C    5.8392224633  -2.3501313739  -1.2129695387
C   -5.9553150719  -0.4715091377   2.4641030401
C    2.1090973979   1.5792582312   3.3389121256
C   -1.9738021026  -1.6555982747  -3.2639821888
H    2.0177324172   3.0494072685  -2.2564822258
H   -2.0105052661   3.6832108196  -0.9264150524
H    0.0050661122   4.4877060437  -2.1189013088
H    5.0506405853  -1.0422653456   2.5009647904
H   -5.0218137982  -2.6066009655  -0.8054379904
H   -0.5442521954  -1.3332262226   1.6690212846
H    6.1130476238  -1.5255074656  -1.8704785780
H    6.6668265204  -3.0519833049  -1.1588293064
H    4.9648471935  -2.8589908647  -1.6173196985
H   -6.2243887955   0.5494944720   2.1951970795
H   -6.8023058030  -0.9462428838   2.9514699263
H   -5.1112831335  -0.4524130075   3.1525735629
H    2.2905575753   2.5335666550   2.8455626070
H    1.1574673238   1.1740880977   2.9962800900
H    2.0681459697   1.7332402775   4.4136345951
H   -1.8978967895  -2.4091397221  -4.0428687606
H   -2.1427634974  -0.6819200465  -3.7226930052
H   -1.0440868756  -1.6289133241  -2.6967853925
*