! 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    3.9888211533   0.2526870707   1.3572481544
O    1.3444066661   0.3764061336   0.6444602058
N    2.2606000398  -1.6623500945  -0.0158180686
N    2.1517715034  -2.5034683506  -1.0486752814
N    2.3805788266  -3.6378437461   0.8651511480
C    3.8404737044   1.8088697186  -0.5568353779
C    3.6324967425   0.3806647281   0.0053509374
C    2.2429523095  -0.2248736492  -0.2345894016
C    2.9977249985   2.8773793274   0.1439971124
C    5.3219301873   2.1554044283  -0.3728258977
C    3.5235385433   1.8214883859  -2.0537559525
C    0.0045485538   0.2990698305   0.4207316370
C    2.3988825168  -2.3524384472   1.1219641778
C   -0.7897875694   1.0567818758   1.2762388620
C   -0.5896189784  -0.4615609498  -0.5785405015
C    2.2308157635  -3.6747740003  -0.4737751819
C   -2.7851401753   0.3033547394   0.1290713407
C   -2.1633692958   1.0565188100   1.1279425736
C   -1.9714639415  -0.4494180917  -0.7123806972
C   -4.2528763251   0.3037908704  -0.0274182162
C   -4.9890471945   1.4792232834   0.1321190739
C   -4.9391226156  -0.8711735127  -0.3401867867
C   -6.3680149822   1.4796400015  -0.0164613068
C   -6.3178643790  -0.8705731170  -0.4898451733
C   -7.0387566593   0.3048316742  -0.3282865356
H    4.3238603340  -0.2669235411  -0.5456881662
H    1.9537766686  -0.0973200095  -1.2807731045
H    3.2910151077   3.8657576889  -0.2157621320
H    1.9305677078   2.7737649236  -0.0492298643
H    3.1431662563   2.8898539789   1.2268207220
H    5.5375674182   3.1354773562  -0.8024962695
H    5.9701643039   1.4306325283  -0.8714329782
H    5.6103386092   2.1901293692   0.6781525184
H    3.8374399664   2.7683085319  -2.4966288288
H    2.4566657537   1.7196575023  -2.2621357117
H    4.0467803235   1.0251710067  -2.5889216862
H    3.4387828711   0.8362027825   1.8918028693
H    2.4977075875  -1.8961874106   2.0929222355
H   -0.3266484355   1.6420868242   2.0607252787
H   -0.0158424125  -1.0710776464  -1.2634046313
H    2.1735594884  -4.5915176397  -1.0397625583
H   -2.7595971316   1.6410414177   1.8173929577
H   -2.4117896413  -1.0344795700  -1.5099651239
H   -4.4801747716   2.4093852595   0.3538672921
H   -4.3949633506  -1.8015604875  -0.4476340453
H   -6.9186948186   2.4037320731   0.1043927357
H   -6.8306238827  -1.7943186101  -0.7255803838
H   -8.1148201639   0.3052116103  -0.4442503307
*