! 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   -4.4330210835   0.8108955608   0.5532538234
O   -1.3452798539  -0.6622597795  -0.3523595276
N   -2.0895416691   1.5266868402  -0.5664283266
N   -2.1196939734   1.5584190691  -1.8991931734
N   -1.9709433460   3.6310332800  -1.0635277159
C   -3.9731830610  -1.5955828445   0.7085588842
C   -3.6708897280  -0.2437715447   0.0111030517
C   -2.2337181885   0.2763559307   0.1545199104
C   -3.4278584253  -2.7746932745  -0.1026380311
C   -3.4179435580  -1.6371478694   2.1318632636
C   -5.4981095585  -1.7539405855   0.7679316293
C   -0.0063210724  -0.5171160457  -0.1686207970
C   -2.0105174878   2.7675216913  -0.0799711966
C    0.5873150224   0.4447258986   0.6391051126
C    0.7935026450  -1.4328701786  -0.8466065778
C   -2.0406523547   2.8381821599  -2.1525229827
C    2.7882842077  -0.4112624605   0.0709227993
C    1.9705882669   0.4895376627   0.7464162919
C    2.1684017803  -1.3802694951  -0.7214518755
C    4.2584999050  -0.3378370122   0.1787259938
C    4.9114437888   0.8961688665   0.1761207078
C    5.0301697990  -1.4969269882   0.2783918660
C    6.2932402955   0.9691218965   0.2690624572
C    6.4121317852  -1.4239282328   0.3722891795
C    7.0498548255  -0.1906933687   0.3674594027
H   -3.8805160355  -0.3632052529  -1.0613058946
H   -2.0401214559   0.5056883275   1.2089042063
H   -3.7987737320  -3.7133152069   0.3147059976
H   -3.7608322788  -2.7317309525  -1.1427665930
H   -2.3418279092  -2.8320649847  -0.1039781227
H   -3.7560025454  -2.5407186494   2.6435177569
H   -3.7550355582  -0.7859241451   2.7271751532
H   -2.3261634947  -1.6557236862   2.1561743697
H   -5.7539580078  -2.7438275913   1.1502191660
H   -5.9575440940  -1.6665996757  -0.2210392880
H   -5.9719519767  -1.0264948062   1.4279672875
H   -5.3025296288   0.8116639277   0.1438827216
H   -1.9822770368   2.9876932449   0.9759454129
H    0.0110593324   1.1632555214   1.2045137945
H    0.3334887619  -2.1798728220  -1.4812582416
H   -2.0275032315   3.2182336054  -3.1623041829
H    2.4095985590   1.2403903792   1.3912789239
H    2.7681323074  -2.0918835411  -1.2751442885
H    4.3372523030   1.8093688368   0.0776124113
H    4.5472427867  -2.4663683818   0.3020646058
H    6.7799178699   1.9360415318   0.2567179496
H    6.9916524934  -2.3344780612   0.4552873708
H    8.1283651205  -0.1339622136   0.4386391613
*