! 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   -0.5541395283   2.5553620497   0.3615070370
N    1.2324232869   1.2313512998   0.0056625667
N    1.2007815141  -1.0702195791   0.2990675403
N    3.1390315917  -0.0133404548  -0.3893696490
C   -2.2710104552   0.3304344124   0.9837561015
C   -3.1523255058   0.6487670584  -0.2319169864
C   -0.8107699829   0.2102773168   0.6559043452
C   -3.2310836868  -0.4659614523  -1.2713118499
C   -0.1057226817  -0.9708606272   0.6297984279
C   -0.1012875011   1.4132815565   0.3475066810
C    1.8479168312   0.0235190955  -0.0222787415
C   -4.1059235619  -1.6381309505  -0.8484621559
C   -0.7538801527  -2.2763745410   0.9809655929
C    3.8835261497  -1.2539998934  -0.4083108398
C    3.8567211910   1.1934860180  -0.7417394719
H   -2.6274247042  -0.5818624393   1.4654239053
H   -2.4097973469   1.1244040465   1.7225745426
H   -2.7835896991   1.5622972916  -0.7021829649
H   -4.1625502767   0.8805067179   0.1215214053
H   -3.6271818635  -0.0539316655  -2.2038325939
H   -2.2223735004  -0.8184232739  -1.5105832002
H    1.7379092061   2.0760442485  -0.2263878428
H   -5.1441407558  -1.3252241579  -0.7184754841
H   -3.7823929812  -2.0806949275   0.0954469059
H   -4.0955844676  -2.4319352926  -1.5972897925
H   -1.2009784291  -2.2495065950   1.9758365970
H   -0.0217476334  -3.0803188238   0.9593528374
H   -1.5507167805  -2.5272046450   0.2792501880
H    4.7177092562  -1.2099111834   0.2941847871
H    3.2420524376  -2.0827893719  -0.1315556314
H    4.2829698581  -1.4418630145  -1.4061107976
H    3.9300886648   1.8938612485   0.0941109595
H    4.8702403151   0.9253761902  -1.0262103108
H    3.4088631834   1.7064702364  -1.5962977459
*