! 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   -0.5600752710  -2.5873035697  -0.9200359120
O    2.5223574544   2.6833648009   0.0375110982
O    0.4723440603   3.4293032580   0.5279903313
N   -0.8129230560  -0.3847194192  -0.4230353703
N    1.2725440655  -1.2598082718  -1.0019526591
N   -1.4723221800   1.5985292862   0.2371461744
N    0.8657054534   1.2556479522  -0.1695783000
C    2.7339724380  -2.9820753310   0.0318788193
C    2.2242073192  -2.3256491026  -1.2456174344
C   -2.2068039880  -0.4466683190  -0.2587051312
C    3.4666377673  -2.0217751451   0.9600326074
C   -2.6060543475   0.8212666041   0.1595255943
C   -0.3857905397   0.8931273772  -0.1100146760
C   -0.0177140412  -1.5053926942  -0.7981725202
C   -3.1495380290  -1.4490058924  -0.4345712180
C   -3.9233897177   1.1437304534   0.4214503427
C    3.9600490669  -2.6956879458   2.2309062420
C   -4.4774882778  -1.1305185383  -0.1735391618
C   -4.8632044220   0.1388144606   0.2483212951
C    1.2086737998   2.5269111237   0.1624906492
C    3.0558657839   3.9670661064   0.3397768733
H    3.4060890225  -3.7957305316  -0.2578717895
H    1.8972498956  -3.4495584808   0.5598665972
H    1.7730058931  -3.0709863520  -1.9004321014
H    3.0568404796  -1.8854225574  -1.7962720839
H    4.3151482036  -1.5810703174   0.4268702751
H    2.8094218968  -1.1892526225   1.2283377868
H    1.6109465461  -0.3202739389  -0.8045927033
H   -2.8870956403  -2.4413611507  -0.7592827550
H   -4.2035795234   2.1367797574   0.7453932055
H    4.4836377702  -1.9900392238   2.8776306304
H    3.1316593426  -3.1139898993   2.8061821324
H    4.6506374890  -3.5117277924   2.0090711573
H   -5.2287113371  -1.8977781753  -0.3042541942
H   -5.9067436379   0.3461261359   0.4431641525
H    2.8725188560   4.2503139181   1.3769188524
H    4.1281367734   3.8887298714   0.1791995693
H    2.6547766377   4.7388978187  -0.3184672748
H   -1.4156852973   2.5695943395   0.5126971618
*