! 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    0.0285645697  -3.0751376665  -0.5021311220
O    3.7659691425  -0.2239079620  -1.1715524261
O    0.0154354432  -0.1638423846  -0.9379567396
O    1.3033318542  -0.4553621493  -2.7606724005
O   -0.8402465517  -3.1324383162   3.9750965399
O    1.2617079687   2.2508373215   1.7073550585
O   -4.0974138770  -4.2630077826   0.8580846664
O    3.2663469676   4.1862250349  -2.0181971456
N   -0.5663762205   0.8707009999  -1.6506344752
N   -0.3658461635  -3.0689739955   1.7462758717
N    2.5454591211   0.9968268193   0.3066140092
N   -2.0109210121  -3.6536557156   0.1601818990
N    3.5636141311   1.9640043269  -1.5871150778
C    1.8567995887  -1.6325973909  -0.7931581305
C   -1.4331175707   1.5271913838  -0.9845590546
C   -1.9385030273   1.2359697654   0.3725652914
C   -1.9462990274   2.7262538634  -1.6831861070
C    1.3514760894  -2.8053446098  -0.2620810493
C    3.2189217426  -1.3622030530  -0.6344863803
C    2.1726618234  -3.7164523220   0.3859079844
C    4.0465456210  -2.2395821047   0.0318526167
C    3.5161335147  -3.4257054189   0.5258437668
C    1.0337316353  -0.7097863349  -1.6232246021
C   -1.9352394817   2.2564043860   1.3223908743
C   -1.1105652832   3.4609941258  -2.5258941358
C   -2.4600802858  -0.0116514383   0.7059476258
C   -3.2680648903   3.1353133724  -1.5083882231
C   -2.4218738746   2.0245746729   2.5989492913
C   -1.5914888876   4.5805296426  -3.1848960116
C   -2.9689596667  -0.2309263429   1.9769382596
C   -3.7489850229   4.2506830494  -2.1782280721
C   -2.9402133077   0.7800015482   2.9277453202
C   -2.9124484527   4.9764070597  -3.0154155629
C   -0.8086579043  -3.2733968766   0.5312467181
C    3.2652666021   0.9682017193  -0.7867556838
C   -1.2267156407  -3.3165993400   2.7245192016
C    2.0100500885   2.1690312768   0.6233377143
C   -2.8634749193  -3.8900160067   1.1492544675
C    3.0294184068   3.1338179665  -1.2547871481
C   -2.5207555594  -3.7579342233   2.4900240880
C    2.2123196911   3.3078024103  -0.1425904135
C    0.4880976296  -2.6746215008   4.2122593502
C    1.0383111505   1.0620240442   2.4649488642
C   -4.4697037473  -4.3772178179  -0.5129813427
C    4.0734298076   4.0180371918  -3.1809786315
H    1.7696340661  -4.6449506180   0.7659856796
H    5.0957433358  -2.0051264677   0.1546941271
H    4.1634581526  -4.1285676336   1.0323232133
H   -1.5495914679   3.2348112261   1.0668221250
H   -0.0777688720   3.1630004845  -2.6514652634
H   -2.5050522801  -0.7989600395  -0.0354797055
H   -3.9313594037   2.5779138159  -0.8592794299
H   -2.4041020449   2.8194652073   3.3330921253
H   -0.9311783408   5.1490293194  -3.8267587742
H   -3.4004688625  -1.1903948563   2.2266755161
H   -4.7792651690   4.5533187636  -2.0435483980
H   -3.3339067508   0.5998398141   3.9196699119
H   -3.2862333220   5.8521092810  -3.5300387398
H   -3.2208239484  -3.9563513963   3.2892812243
H    1.7667078313   4.2615264198   0.1028288027
H    1.2329299522  -3.3628283069   3.8123062289
H    0.5928022945  -2.6193628744   5.2926496439
H    0.6559180979  -1.6853330985   3.7848703243
H    1.9758118227   0.6493941766   2.8390625061
H    0.5193428511   0.3020952986   1.8802784078
H    0.4186536769   1.3595607789   3.3063102134
H   -3.8760127080  -5.1294723151  -1.0321162445
H   -4.3783859259  -3.4251420684  -1.0368147378
H   -5.5124669962  -4.6834830008  -0.5099675883
H    3.6327108883   3.3057329701  -3.8797581728
H    5.0832487119   3.6927380333  -2.9291227857
H    4.1204038271   4.9971858890  -3.6507389402
*