! 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   -3.7542887036  -0.9350573439  -1.4168543974
O   -1.0898521431  -1.0502467154  -0.5310084462
N   -2.1328623001   1.0235241313  -0.3634549855
N   -2.0559478900   2.0665149455   0.4711456053
N   -2.1087706600   2.7676689342  -1.6510581073
C   -4.5356612995  -0.8421799676   0.9172853033
C   -3.3856608640  -1.1301790300  -0.0752611267
C   -2.0913613486  -0.3372294590   0.1418256843
C   -5.0001486651   0.6130133649   0.9050694818
C   -5.7162279496  -1.7361153291   0.5187281419
C   -4.0980916300  -1.2345604324   2.3302281742
C    0.2224974668  -0.7776961816  -0.3035683042
C   -2.1541464897   1.4587606316  -1.6302964604
C    1.1245433404  -1.5466287749  -1.0348015490
C    0.6977836782   0.1799425127   0.5840819633
C   -2.0546134942   3.0889537435  -0.3421120700
C    2.9853835505  -0.3914435115  -0.0037813727
C    2.4839450419  -1.3557033263  -0.8812955426
C    2.0671858908   0.3609024936   0.7222102161
C    4.4368446391  -0.1650707808   0.1359886427
C    5.3346118025  -1.2338121001   0.1574738282
C    4.9450738358   1.1311855113   0.2412434161
C    6.6984705337  -1.0122215242   0.2801555068
C    6.3082940381   1.3527084808   0.3641533062
C    7.1913520731   0.2816057974   0.3836193646
H   -3.0952176088  -2.1768787069   0.0974178196
H   -1.8781601792  -0.2554098228   1.2101081854
H   -4.2584780638   1.2932268097   1.3234885358
H   -5.2433115348   0.9556494664  -0.1022432050
H   -5.9034965093   0.7185465294   1.5097753032
H   -6.5084621965  -1.6697982369   1.2663641133
H   -5.4282485967  -2.7885819582   0.4464822148
H   -6.1596798444  -1.4392151326  -0.4336031427
H   -3.2863655318  -0.6132165893   2.7134700581
H   -3.7699459702  -2.2759126554   2.3791066242
H   -4.9302786150  -1.1247226192   3.0279154399
H   -4.2996721609  -1.6741661564  -1.7012534934
H   -2.1884996565   0.8080448091  -2.4876390349
H    0.7526687459  -2.2890716984  -1.7298470968
H    0.0388640731   0.7988745780   1.1769641284
H   -2.0055426711   4.1045296210   0.0188238633
H    3.1639887272  -1.9531007014  -1.4757328222
H    2.4159394051   1.1025526639   1.4298756784
H    4.9651583707  -2.2504853680   0.0980290920
H    4.2707454733   1.9779881006   0.2027824783
H    7.3779847436  -1.8546161642   0.3021724594
H    6.6812137369   2.3665519574   0.4339726371
H    8.2556894468   0.4541237253   0.4772315803
*