! 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   -0.1677191628  -2.3223236564  -0.7223287019
O   -2.2767842352   2.2821675257   1.2781675602
O   -0.8434693328  -2.1734128273  -2.8542266508
O    1.1363853643   0.1821452431  -1.7517897509
N   -0.6052023775   0.2822116761  -0.3183187758
N    1.4364109592   1.3702058561   0.1526022814
N    2.1120967525   3.0578305835   1.3959245169
C   -1.4243268323  -0.4214147095  -1.3019691942
C   -1.8533055160   0.4382222780  -2.4881723273
C   -1.0454900843   0.1910557981   1.0760056938
C   -0.7616366929  -1.7236844008  -1.7414401912
C    0.6538162671   0.5679537630  -0.7079882334
C   -2.5755354383   1.7097024959  -2.0738777808
C   -2.3030725523   0.9326170231   1.3351389368
C    0.6172213572  -3.5065376846  -0.9339260632
C    2.0639292218  -3.2318540907  -0.5853050294
C   -3.5593812358   0.5114703696   1.6183064217
C    2.2930672559  -2.8901763245   0.8865190173
C    2.8061470123   1.2562643233   0.2566470594
C    1.0807661370   2.4905777079   0.8524212171
C   -4.3606414641   1.6871325961   1.7392281799
C   -3.5269721183   2.7280757310   1.5177607609
C    3.1939862359   2.2913806795   1.0421996031
C    3.7440426607  -2.7254404505   1.2084341094
C    4.2765486296  -1.6805995792   1.8309937960
H   -2.3393639847  -0.7159567146  -0.7760204418
H   -0.9991331067   0.6813831336  -3.1208118018
H   -2.5238853983  -0.1683441064  -3.0987103877
H   -0.2481872915   0.5191682292   1.7412858269
H   -1.2219749355  -0.8588717600   1.3187114667
H   -2.9529787365   2.2262505103  -2.9570055469
H   -3.4318383328   1.4997522391  -1.4296517832
H   -1.9222071146   2.4068795662  -1.5504389688
H    0.5262812937  -3.8488553111  -1.9641666908
H    0.1967635573  -4.2777503984  -0.2855178398
H    2.4515665955  -2.4376977487  -1.2290407389
H    2.6263378440  -4.1354521725  -0.8382326754
H   -3.8773615640  -0.5135122233   1.7266736895
H    1.8829258804  -3.7021295831   1.4982050103
H    1.7489413093  -1.9845834212   1.1672694629
H    3.3595174891   0.4594666886  -0.2099857225
H    0.0663925062   2.8510784378   0.9004646140
H   -5.4140847495   1.7447121796   1.9597436261
H   -3.6705860950   3.7965902952   1.5044917389
H    4.1924942318   2.5289460482   1.3733825958
H    4.3952033349  -3.5412806815   0.9031789392
H    5.3379683922  -1.6260966435   2.0385364451
H    3.6749163030  -0.8419235054   2.1631092249
*