! 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    2.2934794933   1.8185599374   1.1275037399
O    1.0478188963  -0.5008875174   1.0241294246
N    2.6552010934  -1.5662166496  -0.2042447935
N    3.5018520494  -2.1007176196   0.6795079262
N    3.1326637892  -3.5207174581  -1.0107227738
C    3.8528711988   1.4389221745  -0.6310568948
C    3.0166619595   0.7935997754   0.4964337426
C    2.0210993377  -0.2934266709   0.0243508513
C    2.9747673399   2.2491460012  -1.5891201754
C    4.8734691041   2.3752475208   0.0233372866
C    4.6229860895   0.3869372622  -1.4328657780
C   -0.2592351514  -0.2314617848   0.7559826415
C    2.4352246937  -2.4312536198  -1.2018596354
C   -0.6757669328   0.8571227595  -0.0015533596
C   -1.2035712629  -1.0874025733   1.3111554610
C    3.7647458436  -3.2674348779   0.1549478117
C   -2.9933948515   0.2189723438   0.3314656791
C   -2.0294478052   1.0652935969  -0.2138330577
C   -2.5521535980  -0.8553114234   1.1062958830
C   -4.4316594348   0.4559337975   0.0996275085
C   -4.8897024206   0.9097837637  -1.1390005017
C   -5.3676087489   0.2340209900   1.1115770272
C   -6.2400738311   1.1363575697  -1.3581718566
C   -6.7184798531   0.4578036439   0.8916228054
C   -7.1608178881   0.9106126523  -0.3439484938
H    3.7109994706   0.3194639981   1.2026529157
H    1.5511630956  -0.0122949596  -0.9221348303
H    3.5947763993   2.7082994182  -2.3617920448
H    2.2384155909   1.6314466146  -2.1088220664
H    2.4404392923   3.0537238812  -1.0838118374
H    5.4972327177   2.8477226838  -0.7383447317
H    5.5401893068   1.8299141109   0.6961709661
H    4.3988282422   3.1712872325   0.5968451788
H    5.2058901217  -0.2769099158  -0.7912218233
H    5.3251252823   0.8828387368  -2.1057532972
H    3.9768380694  -0.2277227151  -2.0607946131
H    1.9883151619   1.5046128203   1.9839746341
H    1.7816244452  -2.2168772966  -2.0330310284
H    0.0336640881   1.5679409901  -0.4029304220
H   -0.8779923634  -1.9373207748   1.8975157096
H    4.4387396746  -3.9654995961   0.6265618640
H   -2.3336303818   1.9291763970  -0.7914730294
H   -3.2694432759  -1.5457627633   1.5322330318
H   -4.1875326614   1.0685803659  -1.9483393251
H   -5.0375828246  -0.0966113460   2.0887860249
H   -6.5745188224   1.4817750905  -2.3280676144
H   -7.4265508084   0.2866897841   1.6923377485
H   -8.2149730683   1.0860170538  -0.5152522600
*