! 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    3.0663358628   2.3972244329   0.4325795283
O    1.0863114683   0.7237811509   0.8375675524
N    2.1806559625  -1.1518220096   0.0215496207
N    2.0219052099  -1.9243250985  -1.0573717018
N    2.3944410424  -3.1791820456   0.7573444621
C    4.5862403503   0.8603114625  -0.5620961835
C    3.3642752400   1.0265598292   0.3704466221
C    2.0754091803   0.2890445113  -0.0563959877
C    5.0994648438  -0.5822360000  -0.5809719442
C    4.2721891744   1.3020189258  -1.9928586061
C    5.7123845198   1.7387327030  -0.0013558374
C   -0.2344514914   0.5591576718   0.5550362665
C    2.3989296675  -1.9151278635   1.0992967514
C   -1.1142610253   1.0893660055   1.4945647930
C   -0.7348620577  -0.0845393938  -0.5694892409
C    2.1619161756  -3.1299740221  -0.5706035324
C   -3.0073191754   0.3217594851   0.1937722824
C   -2.4782229126   0.9705497129   1.3123464003
C   -2.1090930328  -0.1935842170  -0.7363014372
C   -4.4647094033   0.1728266879   0.0133529407
C   -5.0453038633   0.2605319077  -1.2535926527
C   -5.2973161108  -0.0714730587   1.1074064590
C   -6.4129848032   0.1038151404  -1.4215148294
C   -6.6653416082  -0.2251188048   0.9400016487
C   -7.2295447267  -0.1401461111  -0.3255340181
H    3.6528674249   0.6439251596   1.3631310510
H    1.8180414499   0.5297908530  -1.0915599904
H    6.0662318218  -0.6150136791  -1.0873672290
H    5.2535734024  -0.9780480070   0.4254239835
H    4.4473455510  -1.2648228646  -1.1237273354
H    5.1774776524   1.2631074798  -2.6019660728
H    3.8961703946   2.3248459927  -2.0366172033
H    3.5415140588   0.6527528416  -2.4801460205
H    5.4777455308   2.8014304629  -0.0435022248
H    6.6265389083   1.5828260949  -0.5773056454
H    5.9382824927   1.4868709907   1.0381394856
H    2.4061212801   2.5441886174   1.1176989701
H    2.5475333387  -1.5197068254   2.0919742969
H   -0.7236830647   1.6025889336   2.3644439576
H   -0.0922780413  -0.5283289319  -1.3171363846
H    2.0904015260  -4.0080072032  -1.1932139999
H   -3.1390609222   1.4101148094   2.0488148938
H   -2.4764425058  -0.7229637604  -1.6064743129
H   -4.4267881362   0.4714355049  -2.1174653670
H   -4.8725813293  -0.1662833138   2.0992860101
H   -6.8423051140   0.1802063576  -2.4122915596
H   -7.2908795044  -0.4214762414   1.8013858056
H   -8.2968193418  -0.2632564178  -0.4566192721
*