! 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    1.0718451691  -3.5256021899   1.4795591043
O    2.9507851829   0.3223383862  -0.7722444059
O    0.2463069716  -0.0617416816  -0.2563603402
O    0.1802874250  -0.8518743610   1.8439045735
O   -2.0125079539  -3.0596188536  -1.8475507703
O    1.2301098499   4.4077942264  -0.6416263214
O   -3.2644770535  -4.2770603903   2.4571445662
O    2.2029812909   2.1163767143   3.3544115663
N   -0.5565208115   0.9802474317   0.1618959693
N   -0.4308166494  -3.3001845950  -0.2186353710
N    2.1681796589   2.4009137670  -0.6548837189
N   -1.0611017975  -3.9270548614   1.9680540710
N    2.6275918913   1.1842853313   1.3152604517
C    1.9158049323  -1.5573794192   0.3716694533
C   -1.2140964847   1.5099399208  -0.7910478918
C   -1.2271476050   1.0578009120  -2.2025905464
C   -2.0277904661   2.6824912450  -0.4083600999
C    2.0387245285  -2.8994344266   0.7407076178
C    2.9833830132  -0.9641704290  -0.3106172243
C    3.1636484134  -3.6363486195   0.4246674652
C    4.1251728779  -1.6878102721  -0.6119959162
C    4.2060224873  -3.0210004887  -0.2496648502
C    0.7025110305  -0.8022451693   0.7679542505
C   -0.0870341858   1.1047057941  -2.9996507908
C   -2.4350070923   2.8702419434   0.9146892377
C   -2.4294677597   0.6069717650  -2.7431824811
C   -2.3522046132   3.6460622589  -1.3616436971
C   -0.1566389072   0.7097282524  -4.3281989136
C   -3.1575373167   3.9960060817   1.2698889207
C   -2.4902588431   0.2025116165  -4.0678883463
C   -3.0688971199   4.7777514120  -0.9992294378
C   -1.3545154410   0.2575290065  -4.8641127437
C   -3.4754483682   4.9548622188   0.3146894862
C   -0.1991436406  -3.5818595393   1.0405382187
C    2.5682154099   1.3503720696   0.0114372022
C   -1.7050768216  -3.3369104235  -0.5942731118
C    1.6956433681   3.4049894623   0.0841589949
C   -2.3299313529  -3.9586242175   1.5791138090
C    2.1818056782   2.2001464564   2.0387315140
C   -2.7308942861  -3.6605950049   0.2819668571
C    1.6833546714   3.3691919179   1.4693135001
C   -0.9582448979  -2.7512336767  -2.7574711495
C    0.5667618554   5.4781327994   0.0154867537
C   -2.8789153112  -4.5404958065   3.8031327057
C    2.7075778235   0.9274308958   3.9595649104
H    3.2215361735  -4.6777304175   0.7112077559
H    4.9408277793  -1.2037136563  -1.1321931683
H    5.0937815358  -3.5879636528  -0.4943785864
H    0.8463140948   1.4728716775  -2.5937840012
H   -2.1961662907   2.1263151224   1.6629376124
H   -3.3213771701   0.5718923232  -2.1299409981
H   -2.0372860148   3.5258132093  -2.3900631653
H    0.7302255858   0.7597016641  -4.9466421716
H   -3.4784884083   4.1235066637   2.2956334564
H   -3.4267477155  -0.1526954793  -4.4778299436
H   -3.3087030033   5.5213011486  -1.7480416067
H   -1.4036485652  -0.0491554071  -5.9011308509
H   -4.0417105673   5.8335735486   0.5954115660
H   -3.7680679767  -3.6788034417  -0.0211839560
H    1.3034182410   4.1674423830   2.0885269941
H   -1.4389479235  -2.5918604198  -3.7183502951
H   -0.2504919339  -3.5767867454  -2.8446698971
H   -0.4222282582  -1.8490054795  -2.4634290128
H    0.2073421886   6.1392008317  -0.7683210311
H    1.2459862583   6.0373434758   0.6621498626
H   -0.2851554320   5.1252923592   0.6003421563
H   -2.2184309281  -5.4051645843   3.8738681443
H   -3.8025185146  -4.7516750663   4.3365305837
H   -2.3903878296  -3.6789576150   4.2597055039
H    2.1267461154   0.0516174788   3.6722482161
H    2.6163124494   1.0837454860   5.0313405661
H    3.7557083729   0.7626601805   3.7090155776
*