! 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    3.9893175523   0.1095383334   1.2782324484
O    1.3565908485   0.4933992758   0.5582012019
N    2.1950566114  -1.5956394950  -0.0223317771
N    2.2504632049  -2.4729118053  -1.0271378805
N    2.1466731353  -3.5342292385   0.9393719176
C    3.9165342636   1.8282934036  -0.4818549059
C    3.6620276105   0.3591624636  -0.0643447119
C    2.2441017592  -0.1655202428  -0.2868720832
C    3.2901736785   2.8480942244   0.4697670149
C    5.4363229817   2.0359270909  -0.4775886164
C    3.4029621547   2.0625425536  -1.9032264102
C    0.0160266771   0.3896101706   0.3487905540
C    2.1377061956  -2.2393019868   1.1473125548
C   -0.5774124964  -0.3927648181  -0.6346186566
C   -0.7835759049   1.1394026114   1.2068771676
C    2.2198004323  -3.6218587935  -0.4033520594
C   -2.7796951167   0.3201462802   0.1067646021
C   -1.9613974656  -0.4184075702  -0.7427580973
C   -2.1591881871   1.1043460633   1.0823399328
C   -4.2501744345   0.2679165558  -0.0136335199
C   -4.9011503162  -0.9380835836  -0.2813996468
C   -5.0247363049   1.4193710339   0.1398825601
C   -6.2824481464  -0.9909710004  -0.3938031160
C   -6.4063329215   1.3664329912   0.0280378254
C   -7.0415526687   0.1612366668  -0.2395551281
H    4.2758530313  -0.2596541440  -0.7360476590
H    1.9768050737  -0.0516743864  -1.3411760232
H    2.2013910106   2.8415472299   0.4428066034
H    3.6018868936   2.6847935836   1.5025521098
H    3.6113351191   3.8545913316   0.1924357361
H    5.8693803714   1.9220214916   0.5185678062
H    5.6849352625   3.0443058359  -0.8141581978
H    5.9433603681   1.3344400355  -1.1451185990
H    2.3123907786   2.0739438759  -1.9587980134
H    3.7665030374   1.3042350691  -2.6021159136
H    3.7451281987   3.0301739042  -2.2752156097
H    4.9353873735  -0.0466234319   1.3476488511
H    2.0786740070  -1.7439978575   2.1025373627
H   -0.0022571426  -0.9923169036  -1.3271111475
H   -0.3227949044   1.7435796930   1.9784462816
H    2.2470803097  -4.5598882088  -0.9358658325
H   -2.4007702917  -1.0239873230  -1.5254739883
H   -2.7572677102   1.6824353583   1.7757812497
H   -4.3263002889  -1.8507487410  -0.3815813089
H   -4.5450264314   2.3722631217   0.3278620426
H   -6.7669315975  -1.9382375637  -0.5937130141
H   -6.9873938492   2.2725760844   0.1431076300
H   -8.1195631001   0.1200869159  -0.3261918358
*