! 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   -0.5650859668  -2.6014194817   0.7832859551
O    2.5008992354   2.7387080743   0.2756433051
O    0.4777187634   3.4898414388  -0.3109785079
N   -0.8138724907  -0.3825899015   0.3585804637
N    1.2491764204  -1.2675907539   1.0015277415
N   -1.4581187438   1.6233704700  -0.2431391139
N    0.8539643827   1.2860194421   0.2946939608
C    2.7043536302  -3.0239687545   0.0123952916
C    2.1855557446  -2.3404042406   1.2723011369
C   -2.1929485148  -0.4518461084   0.1026490323
C    3.4492466643  -2.0858588515  -0.9283227294
C   -2.5833598616   0.8303436119  -0.2782908817
C   -0.3853159608   0.9128667432   0.1372401744
C   -0.0280145602  -1.5119485848   0.7285401135
C   -3.1278963028  -1.4741475199   0.1684995957
C   -3.8863244429   1.1470866144  -0.6099984156
C    3.9486154422  -2.7897156776  -2.1809573323
C   -4.4412570201  -1.1613382289  -0.1631827415
C   -4.8188040265   0.1220702018  -0.5475861636
C    1.2001432640   2.5768233344   0.0534684734
C    3.0341601712   4.0426837951   0.0769800359
H    1.8711290064  -3.4985834870  -0.5142722148
H    3.3697393844  -3.8345521136   0.3248888804
H    3.0152820690  -1.8988760586   1.8254715242
H    1.7199729675  -3.0708151329   1.9344578485
H    2.7979256940  -1.2563133881  -1.2189043675
H    4.2956498838  -1.6378325741  -0.3980238860
H    1.5905575762  -0.3183872032   0.8660854942
H   -2.8675615362  -2.4766485434   0.4624053930
H   -4.1613977615   2.1506985094  -0.9049218481
H    4.6331778181  -3.6043772299  -1.9360408756
H    3.1220340452  -3.2163956118  -2.7527767469
H    4.4808891529  -2.1017750719  -2.8395163982
H   -5.1867015766  -1.9439848869  -0.1196639352
H   -5.8507418115   0.3247450390  -0.8006002232
H    2.5785869292   4.7742762541   0.7456910190
H    4.0944966683   3.9690856710   0.3049409509
H    2.9162955089   4.3778385987  -0.9543073301
H   -1.3992057163   2.6067100440  -0.4683832456
*