! 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    0.4084920239   0.1513921682  -0.8354835502
N    1.2120991155  -2.6311644492  -0.3042814453
N    0.4203468090  -2.5611175153  -1.3772231836
N    1.4803812088  -4.5236986919  -1.3321348350
C    2.8622164369   0.1462369012  -0.5112715839
C    1.4343180475  -0.1380638533   0.0643844181
C    3.7128212780   0.2415535496   0.7619408497
C    1.4089043614   0.8175746864   1.2432728309
C    2.8064626165   0.9084149210   1.8093587811
C    1.2626371723  -1.5543628181   0.6651343352
C    2.8429663273   1.5066688701  -1.2168343527
C    3.4017789030  -0.8847924217  -1.4943488936
C    0.3967793304   1.5739792192   1.6665591572
C    1.8343288150  -3.8090340562  -0.2879569844
C    0.6146301870  -3.7154471439  -1.9666859877
H    4.6327160267   0.8022414440   0.5886537930
H    4.0203886339  -0.7540466080   1.0920957817
H    3.0814652061   1.9493228331   1.9873348804
H    2.8754008905   0.4054021908   2.7769310657
H    0.3340416137  -1.5801892341   1.2370185849
H    2.0656319226  -1.7920591922   1.3609787114
H    2.4370850998   2.3070484712  -0.5949528551
H    3.8613325518   1.7920434653  -1.4899440668
H    2.2556996172   1.4780386228  -2.1350728004
H    2.7224651130  -1.0443910163  -2.3341070594
H    4.3457047471  -0.5306179170  -1.9149540352
H    3.6129339918  -1.8495132206  -1.0332581334
H    0.2085565254  -0.6425048825  -1.3564110492
H    2.5250019464  -4.0972313324   0.4889086768
H    0.1156442117  -3.9768626067  -2.8865339646
C   -0.9993097055   1.6157874194   1.1959679593
C   -3.6507769389   1.7989866403   0.3506063870
C   -1.5485298058   2.8373540207   0.8077665422
C   -1.8258146758   0.4940812090   1.1756648688
C   -3.1441922649   0.5753193125   0.7585809086
C   -2.8616908281   2.9370398797   0.3741995669
H   -0.9375166626   3.7315060597   0.8285082417
H   -1.4485178297  -0.4629589978   1.5077055263
H   -3.7668908941  -0.3091386204   0.7549523246
H   -3.2597768920   3.8928721828   0.0615748616
Cl  -5.2974231206   1.9084399937  -0.1826815744
H    0.6280613033   2.2955861775   2.4476139004
*