! 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   -0.7877028868  -2.8086439292  -0.2871816863
O    2.6356921839   2.2274996804   0.5039751023
O    0.6528476700   3.2586643259   0.3812495783
N   -0.9215263900  -0.5622251246   0.0424620825
N    1.0811810005  -1.6981948175   0.3709165957
N   -1.4467054317   1.5656716896   0.0767002052
N    0.8591074866   0.9532665939   0.3309252081
C    2.9921868377  -2.6872830942  -0.8455368883
C    2.0143092003  -2.8036951984   0.3181880827
C   -2.3122368862  -0.4782375415  -0.1276298138
C    3.7459102585  -1.3604061528  -0.9166032549
C   -2.6278021921   0.8789562196  -0.0999864023
C   -0.4118564626   0.7165448840   0.1665866835
C   -0.1957152615  -1.7919597086   0.0196322441
C   -3.3134998379  -1.4252907830  -0.2813174207
C   -3.9217334695   1.3462653840  -0.2265696517
C    4.5014883837  -0.9958870643   0.3537078823
C   -4.6175615476  -0.9609847224  -0.4091818996
C   -4.9212832875   0.3974405231  -0.3845665401
C    1.3105902479   2.2308611120   0.4027632009
C    3.2856359928   3.4904283103   0.5772703274
H    2.4539197636  -2.8458250161  -1.7840078437
H    3.7066979522  -3.5111461057  -0.7559336470
H    2.5547167244  -2.8304029878   1.2666080120
H    1.4613558596  -3.7387992941   0.2520723080
H    4.4503112012  -1.4143855036  -1.7506904723
H    3.0537721265  -0.5516457622  -1.1691170840
H    1.4439197457  -0.7576042893   0.5280517251
H   -3.1089611302  -2.4823492311  -0.3037154402
H   -4.1419761976   2.4049214618  -0.2013457526
H    3.8349091151  -0.8027886640   1.1965389240
H    5.1870186658  -1.7913381233   0.6547033921
H    5.0929398713  -0.0910423645   0.2084278944
H   -5.4151408980  -1.6814432513  -0.5319185411
H   -5.9486470297   0.7196612076  -0.4881799507
H    4.3506387685   3.2745023747   0.6189681180
H    3.0841412151   4.1040382873  -0.3017483627
H    3.0015783380   4.0445396329   1.4738679675
H   -1.3268036501   2.5673653580   0.1394144550
*