! 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   -0.2704223822  -1.3780187806  -0.2784816639
O   -2.4581301400   0.1649186475  -1.8834599009
O   -1.0406711003  -1.5955659028   1.8147169396
O    0.0113850850   3.1853005418  -1.2404064246
N   -0.4865529502   1.3776651499   0.0491776637
N    1.7131251728   1.8048656889  -0.6697123797
N    3.5432214416   0.6621470959  -1.1045253018
C   -0.0621255517   0.4958980296   1.1315933372
C   -0.4244931687   1.0385635149   2.5134004566
C   -1.9216057794   1.6491284718  -0.0439916917
C   -0.5425182061  -0.9411458784   0.9377708799
C    0.3458293977   2.1846548036  -0.6467367107
C    0.0880305633   2.4529274384   2.7311141344
C   -2.6809645098   0.5011302802  -0.5944342128
C   -0.5033432208  -2.7538270630  -0.6193718412
C    0.7926765117  -3.5348147482  -0.6877473211
C   -3.6056547988  -0.3283681150  -0.0544395277
C    1.5548256968  -3.6876417548   0.6303522804
C    2.7621155546   2.6863218513  -0.5389287113
C    2.2488705961   0.6015933823  -1.0288341621
C   -3.9743503300  -1.2428741652  -1.0866668151
C   -3.2412642053  -0.8947532767  -2.1686899985
C    3.8777299899   1.9540609589  -0.7896861105
C    2.3032483995  -2.4659990236   1.0641129827
C    2.2534563953  -1.9203766791   2.2744695107
H    1.0269810493   0.4245384706   1.1049133574
H   -1.5002931904   0.9916831882   2.6942054082
H    0.0298793555   0.3740620458   3.2502630893
H   -2.0681273952   2.5358142299  -0.6578337421
H   -2.3226115599   1.8903082934   0.9409327322
H   -0.4065691430   3.1837639559   2.0890750054
H   -0.0886773577   2.7644318270   3.7604877175
H    1.1634400841   2.5251853790   2.5523878142
H   -0.9765377399  -2.7371467549  -1.6005555818
H   -1.2026612183  -3.2091630046   0.0820257061
H    1.4477313936  -3.1013664805  -1.4497493120
H    0.5218891203  -4.5274845280  -1.0566740917
H   -3.9774893888  -0.2969719743   0.9572992149
H    2.2873844065  -4.4892019179   0.4874964087
H    0.8822337000  -4.0258205607   1.4231357184
H    2.6196783990   3.7176615377  -0.2643129997
H    1.6357645423  -0.2584440826  -1.2425018545
H   -4.6867727239  -2.0495055178  -1.0261217604
H   -3.1779739883  -1.2887880254  -3.1705631324
H    4.9038193551   2.2849251240  -0.7608914132
H    2.9654354649  -2.0277429123   0.3206213911
H    2.8595615623  -1.0599662882   2.5309822029
H    1.6195502934  -2.3182247546   3.0585721111
*