! 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 "1-OCTANOL"
end
*xyz 0 1
O   -4.5160171664   0.6461677130   0.0155786222
O   -1.2916096340  -0.6214294229  -0.5897049203
N   -2.1833779258   1.5233024029  -0.6980396605
N   -2.0713147954   2.6706575204  -0.0280220901
N   -2.3415445744   3.0605753987  -2.2143945586
C   -3.8592229286  -1.5262327289   0.9337552043
C   -3.5960554266  -0.4088120253  -0.1089595643
C   -2.2087803460   0.2500937051  -0.0052089429
C   -2.8680418681  -2.6837102756   0.7901547363
C   -3.8037047817  -0.9856468635   2.3626408234
C   -5.2653455386  -2.0784604441   0.6678218273
C    0.0384950367  -0.4933906064  -0.3383538327
C   -2.3548378523   1.7680585957  -1.9995380518
C    0.6165709704   0.5452034649   0.3811158885
C    0.8439757295  -1.5011324956  -0.8616105491
C   -2.1694331947   3.5652213745  -0.9758368552
C    2.8170337008  -0.4322750983   0.0487574171
C    1.9926425666   0.5625748065   0.5660433964
C    2.2114482859  -1.4671244681  -0.6680421539
C    4.2798398964  -0.3899615631   0.2421878410
C    5.0027545642  -1.5543911002   0.5078588842
C    4.9750666043   0.8179675243   0.1603207771
C    6.3775840381  -1.5118908239   0.6864495208
C    6.3495646706   0.8606747188   0.3398921065
C    7.0572454245  -0.3041715216   0.6035607762
H   -3.6612377730  -0.8637692188  -1.1096811523
H   -1.9615502546   0.4803111403   1.0354512054
H   -2.8008749490  -3.0446153415  -0.2382186922
H   -1.8620107391  -2.4283331190   1.1224252165
H   -3.1978150078  -3.5233306996   1.4055997264
H   -2.8034041290  -0.6524739693   2.6468520729
H   -4.0827873074  -1.7684185482   3.0708248004
H   -4.4892019594  -0.1512805524   2.5136620403
H   -6.0518304284  -1.3431444459   0.8491824781
H   -5.4712921977  -2.9198854798   1.3316181241
H   -5.3709845461  -2.4414792136  -0.3578901337
H   -5.3734793691   0.3486699554  -0.3008594304
H   -2.4744216344   0.9950854955  -2.7424173744
H    0.0343474994   1.3527683122   0.8033416151
H    0.3946940051  -2.3076836606  -1.4275018032
H   -2.1071937676   4.6223458101  -0.7694852921
H    2.4191316602   1.3734165852   1.1433302860
H    2.8166228105  -2.2528886578  -1.1026502178
H    4.4861322068  -2.5023721340   0.5966808719
H    4.4422176782   1.7327833999  -0.0683062597
H    6.9178920954  -2.4254449124   0.8991606558
H    6.8696834434   1.8069702434   0.2637370002
H    8.1300601301  -0.2710719062   0.7426389258
*