! 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    2.0046104011   2.0108109623   0.5933264865
O   -2.5045953956   1.4795011177  -1.0012258721
O   -1.7271395152   1.4059480478   1.6468293345
O    3.2247265300  -1.8148538511  -1.5476637901
O   -5.7381923231  -1.4072908804   0.2115983461
O    4.7123936659  -0.8849429637   2.7603422161
O   -1.3612859420  -2.8809719332  -0.2521215492
O    0.1940676292   0.2771592888   1.7335677886
N    2.6229172190   0.1250379881  -0.5135021937
N   -4.1065129812   0.0599052273  -0.4196252383
N    3.3714762325   0.6084875396   1.6701987884
N   -1.8853667176  -0.6957292121  -0.6778270874
C   -0.2462807964   1.6969816660  -0.1318535842
C    1.0412885434   2.1741936955  -0.3727364977
C   -1.2032049189   1.8814840999  -1.1343583593
C    1.3611899667   2.8644733010  -1.5256039527
C   -0.8901517448   2.5431283229  -2.3077698770
C    0.3854385695   3.0526202072  -2.4884608543
C   -0.5496239494   1.0343785447   1.1643678062
C    2.6915254861   0.8527911965   0.5737880983
C   -2.8292469161   0.2141419847  -0.6836598457
C    3.2783498997  -1.0262232779  -0.4846470552
C   -4.4709812352  -1.1679222648  -0.0748289640
C    4.0200642443  -0.5478255349   1.6854393086
C   -2.2623507102  -1.9172703170  -0.3141233003
C    4.0065896709  -1.4420305550   0.6192443787
C   -3.5747789452  -2.2265157003   0.0099686199
C    2.6139056529  -1.3089538057  -2.7334345720
C   -6.6728928974  -0.3347075554   0.1428715061
C    4.6885898517  -0.0192880865   3.8910742460
C   -0.0171847892  -2.5938567783  -0.6324756237
H    2.3640928072   3.2433282139  -1.6666747156
H   -1.6486063548   2.6690379599  -3.0688641502
H    0.6232598520   3.5858744315  -3.3986467208
H    4.5324467402  -2.3850528527   0.6483204267
H   -3.8792225729  -3.2190571316   0.3074968056
H   -1.9015311995   0.9461271761   2.4834847235
H    3.2112296332  -0.5078226585  -3.1713455009
H    2.5748049589  -2.1459967273  -3.4260322456
H    1.6074523796  -0.9325395711  -2.5564271575
H   -6.7597203827   0.0610285585  -0.8690272809
H   -7.6274256828  -0.7590383900   0.4436986387
H   -6.4107487945   0.4756063652   0.8229220623
H    3.6760369781   0.1229104935   4.2695724318
H    5.2873667778  -0.5143762610   4.6515693864
H    5.1264773336   0.9537207248   3.6673824982
H    0.5534240382  -3.4861440824  -0.3886929753
H    0.0494285515  -2.4066034610  -1.7044178245
H    0.3824341680  -1.7418951682  -0.0852464354
*