! 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    3.0371544108   2.2685628472   0.8396764852
O    1.0876643374   0.5399497737   0.9474921796
N    2.2125051718  -1.1841774680  -0.1258168746
N    2.0309303380  -1.8128860813  -1.2911893500
N    2.4801876884  -3.2861917591   0.3314740605
C    4.5423370295   0.9976956721  -0.4895499309
C    3.3600004314   0.9446560221   0.5054451129
C    2.0739029024   0.2518282384  -0.0065405287
C    5.0486670792  -0.4005711341  -0.8539703603
C    4.1689378403   1.7463639750  -1.7707453652
C    5.6922035554   1.7388601566   0.2055033430
C   -0.2348236458   0.4254097491   0.6462117905
C    2.4756653706  -2.0778563975   0.8357782412
C   -0.7384958685  -0.1016771135  -0.5359002757
C   -1.1114276799   0.8780484465   1.6283678549
C    2.2049453519  -3.0688270068  -0.9710950944
C   -3.0077189281   0.2714832535   0.2513120374
C   -2.1130550806  -0.1719274632  -0.7182859099
C   -2.4764980213   0.8022380676   1.4289163430
C   -4.4658174507   0.1766397340   0.0423774034
C   -5.0273138229  -0.9540927539  -0.5538382072
C   -5.3163874458   1.2121996620   0.4336460392
C   -6.3961958774  -1.0450917682  -0.7564107771
C   -6.6855690059   1.1213563311   0.2305584139
C   -7.2314961150  -0.0070181106  -0.3662619400
H    3.7010981048   0.3897028714   1.3946818669
H    1.7977656299   0.6250494706  -0.9965938806
H    5.2379198934  -1.0149299791   0.0290876788
H    4.3716738441  -0.9438347920  -1.5118493847
H    5.9952124769  -0.3141212078  -1.3911659421
H    5.0416506072   1.8274894956  -2.4210828417
H    3.8181997388   2.7591536385  -1.5702727495
H    3.3977387166   1.2317310991  -2.3472278928
H    6.5756885868   1.7409350938  -0.4355568652
H    5.9738019634   1.2527723574   1.1432162380
H    5.4473675036   2.7771150339   0.4275506932
H    2.3863401737   2.2603397646   1.5499954965
H    2.6480202534  -1.8134898608   1.8672511240
H   -0.0971204454  -0.4678401242  -1.3255949616
H   -0.7181176087   1.2838729527   2.5521559517
H    2.1287596158  -3.8588024702  -1.7017205834
H   -2.4850041683  -0.5720069140  -1.6531977347
H   -3.1363086459   1.1448217030   2.2161836900
H   -4.3918721200  -1.7821124592  -0.8435548258
H   -4.9050451399   2.1086388720   0.8815132818
H   -6.8112704049  -1.9343160254  -1.2133904372
H   -7.3270160110   1.9394693466   0.5325950312
H   -8.2996987683  -0.0772582806  -0.5257256921
*