! 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   -0.6344777208  -2.6376914081  -0.8184707797
O    2.5463984393   2.5662012849   0.0840082049
O    0.5121094146   3.3710980705   0.5491323586
N   -0.8592824238  -0.4125321331  -0.4143694884
N    1.2074928175  -1.3282673823  -0.9891065468
N   -1.4820660085   1.5873253518   0.2293796979
N    0.8517228384   1.1905856602  -0.1531961187
C    2.7919438447  -2.8951035313   0.0980200393
C    2.1564166790  -2.4033591338  -1.1966746105
C   -2.2551939056  -0.4433985367  -0.2649483205
C    3.6000919704  -1.8267604598   0.8240870561
C   -2.6321167128   0.8348870504   0.1419689128
C   -0.4076291934   0.8565497028  -0.1049863533
C   -0.0801502811  -1.5575879556  -0.7530643589
C   -3.2147097822  -1.4266777322  -0.4546111440
C   -3.9468756359   1.1844416004   0.3822388047
C    4.2299254425  -2.3393824467   2.1098053611
C   -4.5398109270  -1.0802728711  -0.2164545442
C   -4.9043748686   0.1981675506   0.1966400913
C    1.2267125726   2.4487653629   0.1918088103
C    3.1136073708   3.8305042863   0.4055797946
H    3.4422401187  -3.7401062181  -0.1481064442
H    2.0122797336  -3.2894968442   0.7573206625
H    1.6618688102  -3.2244476427  -1.7139738543
H    2.9276637570  -2.0258785253  -1.8703517224
H    4.3834816093  -1.4523948395   0.1572334548
H    2.9626133465  -0.9681862369   1.0560029730
H    1.5522681435  -0.3847250633  -0.8210392908
H   -2.9640043329  -2.4240325677  -0.7739042793
H   -4.2134383741   2.1840304951   0.6979095099
H    4.8113470005  -1.5608731794   2.6060408544
H    3.4702241176  -2.6806532403   2.8159022011
H    4.9015109966  -3.1789204100   1.9189288763
H   -5.3054512800  -1.8312181709  -0.3582086312
H   -5.9463633065   0.4279257820   0.3741829310
H    2.9255968314   4.1086120912   1.4433985970
H    4.1853129997   3.7223766884   0.2582296843
H    2.7447377673   4.6207652199  -0.2495147180
H   -1.4071017128   2.5581762898   0.5009484415
*