! 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   -0.8670823384   2.0019905229  -1.0359103497
N    1.0595250595   1.0544222436  -0.3711002804
N    1.3193606688  -1.2194204138   0.0053489358
N    3.1006795728   0.2211629076   0.3191550615
C   -2.2971283765  -0.5337108547  -0.9531727866
C   -3.1711322584  -0.8502273274   0.2668236921
C   -0.8359333635  -0.3512130237  -0.6490969622
C   -3.1390757599   0.1846091423   1.3872129602
C    0.0140227275  -1.3784023352  -0.3099845374
C   -0.2854367132   0.9699993822  -0.7116728493
C    1.8196677347  -0.0091078128  -0.0127319841
C   -3.7366599058   1.5345870774   1.0159664428
C   -0.4551148730  -2.7983297212  -0.2430490481
C    3.9893887714  -0.8583367148   0.6890355133
C    3.6582555345   1.5564666128   0.2851569925
H   -2.6684812990   0.3675876572  -1.4426884914
H   -2.4322366695  -1.3367266499  -1.6838050325
H   -2.8761971274  -1.8187559820   0.6787989902
H   -4.2036031938  -0.9751268281  -0.0758916556
H   -3.6893894868  -0.2218285460   2.2406245627
H   -2.1102760322   0.3201774364   1.7345352029
H    1.4551784554   1.9843028844  -0.4099527825
H   -3.7483547537   2.2050655415   1.8772877907
H   -4.7681185359   1.4303805320   0.6716679842
H   -3.1700964117   2.0308138008   0.2288559742
H   -1.2651829518  -3.0063872312  -0.9399935677
H   -0.8180013997  -3.0354523377   0.7599558027
H    0.3684428996  -3.4780975292  -0.4551239965
H    4.4054074068  -0.6823848445   1.6820547250
H    3.4524914512  -1.8000118031   0.7022025276
H    4.8146653773  -0.9384997571  -0.0210111796
H    3.6594843097   1.9832911467  -0.7212128561
H    3.1360674542   2.2396488042   0.9591214738
H    4.6917868121   1.5109134300   0.6158075682
*