! 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    0.8047769953   0.5091367601  -1.2424528060
N    1.0911154413  -2.3571620703  -0.7358643046
N    1.0376800782  -3.0856738873   0.3802059046
N   -0.6674582283  -3.6054398045  -0.9723330132
C    3.0998561404   0.8764100026  -0.3497822054
C    1.7977659487   0.0086228953  -0.3953176595
C    3.8454629213   0.2839216358   0.8617621755
C    1.4600119452  -0.0496517784   1.0789801889
C    2.7586101498  -0.2749698763   1.8058236238
C    2.1352630607  -1.3866679727  -0.9465387882
C    2.7300030418   2.3361910322  -0.0729935878
C    3.9223306996   0.8226271729  -1.6308094439
C    0.3272217304   0.2723375604   1.7026680069
C    0.0691611519  -2.6742765235  -1.5331775325
C   -0.0305005021  -3.8197012508   0.1961709975
H    4.4612427644   1.0403848889   1.3504718206
H    4.5293939332  -0.5063031561   0.5447442877
H    2.7543678349   0.2133795142   2.7803597441
H    2.9098969658  -1.3415528699   1.9915725500
H    3.0417157611  -1.7902552916  -0.4998347363
H    2.3080991946  -1.3160376963  -2.0203598233
H    2.1331889127   2.4596169899   0.8333144660
H    3.6366752775   2.9291844461   0.0585900728
H    2.1789100667   2.7855961546  -0.9020594456
H    4.7982184288   1.4685606048  -1.5400825388
H    4.2934980194  -0.1775378235  -1.8592777325
H    3.3492405600   1.1742640880  -2.4914602933
H    0.4113418872   1.2989852345  -0.8572025618
H   -0.0934927716  -2.2140904730  -2.4950244879
H   -0.3583298126  -4.5425219966   0.9274252391
C   -0.9781813847   0.6662683403   1.1370357644
C   -3.4427147739   1.5171683722   0.1512958898
C   -1.7422108679  -0.1574499889   0.3135370381
C   -1.4958402152   1.9188229354   1.4743241682
C   -2.7155146619   2.3544280260   0.9826748430
C   -2.9686114130   0.2586713078  -0.1815609240
H   -1.3906192635  -1.1482200164   0.0656947262
H   -0.9297431461   2.5743149250   2.1250542938
H   -3.0897899589   3.3346768363   1.2456885286
H   -3.5470189435  -0.3968856238  -0.8185635235
Cl  -4.9713987310   2.0479807078  -0.4691965682
H    0.3778439687   0.3384046707   2.7872810394
*