! 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   -0.6875794997  -2.7938250649   0.1269693724
O    2.5866430379   2.3969166643   0.4710277403
O    0.5985374873   3.3387976195   0.0612419434
N   -0.8831947486  -0.5282094159   0.1897003876
N    1.1398995305  -1.5715684661   0.6818898557
N   -1.4497971788   1.5724292500  -0.0750782871
N    0.8547051285   1.0559928316   0.3479365978
C    2.7463650249  -2.9064562146  -0.6538952544
C    2.0867530228  -2.6668521463   0.7000388692
C   -2.2677332265  -0.5005895232  -0.0379382864
C    3.3963541391  -1.6692499258  -1.2683389761
C   -2.6098308245   0.8402927898  -0.2023545067
C   -0.4029666696   0.7677483057   0.1638511420
C   -0.1293527764  -1.7319384331   0.3233630597
C   -3.2439748556  -1.4835441532  -0.0976872389
C   -3.9063187579   1.2552977118  -0.4378100736
C    4.4407030018  -1.0026947895  -0.3835801871
C   -4.5506608771  -1.0718182265  -0.3334877266
C   -4.8806130980   0.2699421341  -0.5035557297
C    1.2731890460   2.3446851695   0.2740566476
C    3.1990824956   3.6797629452   0.4267745147
H    2.0038392551  -3.3072373432  -1.3492761212
H    3.4980230243  -3.6905875006  -0.5206995505
H    2.8376798950  -2.4245238040   1.4528390610
H    1.5894367161  -3.5735091203   1.0428226753
H    3.8605676446  -1.9626342936  -2.2133285285
H    2.6265798102  -0.9381968032  -1.5322860212
H    1.4893788741  -0.6143624181   0.7202322458
H   -3.0185203871  -2.5288474820   0.0299216398
H   -4.1470641851   2.3023237491  -0.5625448329
H    5.2013733959  -1.7146018704  -0.0555418985
H    4.9514874563  -0.2017344560  -0.9198308525
H    4.0051588879  -0.5515071476   0.5100784553
H   -5.3291082528  -1.8210928562  -0.3862657262
H   -5.9090663633   0.5504304941  -0.6870266357
H    4.2573041112   3.5109240551   0.6101033591
H    3.0808865270   4.1541272063  -0.5483175026
H    2.8086563087   4.3447353275   1.1982459918
H   -1.3509623467   2.5760159586  -0.1435339790
*