! 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    3.4960560715   1.2911993566  -0.7153753946
O    0.3954832337   1.6217587107  -0.8079533442
O    2.4498325802   0.7141282494   1.1699309817
N    0.5536510781  -0.5954945119  -0.5332971797
C    1.9720140158  -0.4893880421  -0.8725456131
C   -0.0696142784  -1.8752857517  -0.4413354436
C   -0.4276549485  -2.5273957577  -1.6271804307
C   -0.2879756530  -2.4580662338   0.8099247857
C   -0.1541254956   0.5616929853  -0.5509771006
C   -1.6351678469   0.4994616805  -0.2446094193
C    2.7316093137  -1.7892126128  -0.6354874827
C    2.6239094521   0.5870137422  -0.0153971704
C   -1.0075485200  -3.7882085114  -1.5419102761
C   -0.8736930342  -3.7212361699   0.8539995273
C   -2.1084064036   1.7469417810   0.4468416932
C   -0.1830543008  -1.8926714344  -2.9636793836
C    0.0432072573  -1.7454034330   2.0853091226
C   -1.2276854560  -4.3827392459  -0.3090189336
C   -3.1013784935   2.5448579970  -0.1080547318
C   -1.5709120760   2.1076928175   1.6818056593
C   -3.5573046090   3.6770163083   0.5572555589
C   -2.0210111491   3.2368529183   2.3470989018
C   -3.0189316232   4.0257867033   1.7866078285
C    4.2548103010   2.2746351395  -0.0117865102
H    2.0824729459  -0.2060750232  -1.9232953132
H   -1.8866462057  -0.3767098873   0.3533478076
H   -2.1631566965   0.3702272870  -1.1948224774
H    2.6689755276  -2.1164766733   0.4025210524
H    2.3665035030  -2.5927397837  -1.2733575537
H    3.7838677461  -1.6400939658  -0.8789603064
H   -1.2889625215  -4.3076003856  -2.4497410223
H   -1.0497733914  -4.1893054497   1.8149806760
H   -0.6273064623  -2.4881455549  -3.7609517550
H   -0.6064133900  -0.8875491863  -3.0311647178
H    0.8843489909  -1.8070062859  -3.1855926270
H    0.9069383549  -1.0906520204   1.9929549416
H   -0.7961923653  -1.1245588125   2.4124885950
H    0.2371047163  -2.4564664725   2.8882692431
H   -1.6778726328  -5.3658021035  -0.2560997632
H   -3.5266882639   2.2798704102  -1.0688787085
H   -0.7889563094   1.5039350130   2.1301210727
H   -4.3336724148   4.2857493713   0.1115319292
H   -1.5918481974   3.5037315321   3.3045545075
H   -3.3729568876   4.9063970341   2.3070246102
H    3.6112582956   3.0529093230   0.3995650944
H    4.9250544146   2.7164383054  -0.7440154825
H    4.8430244117   1.8296737325   0.7909702043
*