! 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   -0.7719362569  -2.7066131403  -0.6559437469
O    2.5687352286   2.3918443991   0.1659407474
O    0.5581670064   3.2911244903   0.5603349353
N   -0.9342400207  -0.4569803642  -0.3780004272
N    1.1108926479  -1.4573021928  -0.8722503544
N   -1.5047212794   1.5798139103   0.1947772637
N    0.8233490218   1.0918246287  -0.1140539189
C    2.9159682269  -2.7530673219   0.2118191783
C    2.0485197398  -2.5508342947  -1.0243914886
C   -2.3335932301  -0.4356624862  -0.2706244583
C    3.8169140512  -1.5655072040   0.5315170830
C   -2.6777169540   0.8649626080   0.0919557971
C   -0.4474320981   0.8037328980  -0.0894658540
C   -0.1845083198  -1.6423203956  -0.6415062887
C   -3.3198254794  -1.3896301697  -0.4710139810
C   -3.9867710086   1.2647878295   0.2796448984
C    4.6769076525  -1.7987444122   1.7641001624
C   -4.6390793193  -0.9927108734  -0.2854607092
C   -4.9715487636   0.3070989610   0.0859585637
C    1.2416959278   2.3361087621   0.2305885736
C    3.1837910833   3.6278150720   0.5083893616
H    3.5339523305  -3.6403659595   0.0442493789
H    2.2749081755  -2.9803843584   1.0694097779
H    1.4980838118  -3.4606956794  -1.2550383910
H    2.6793248472  -2.3356278310  -1.8899602878
H    4.4606458076  -1.3609288532  -0.3299903906
H    3.2171302722  -0.6628088826   0.6842493547
H    1.4707598562  -0.5112280710  -0.7567455996
H   -3.0923501777  -2.4019661409  -0.7593981977
H   -4.2289712824   2.2803514505   0.5623040092
H    4.0628090753  -1.9552007218   2.6532187204
H    5.3143820525  -2.6773957155   1.6462798328
H    5.3276796942  -0.9457661365   1.9622295712
H   -5.4256211310  -1.7200509123  -0.4357447883
H   -6.0101197901   0.5765260984   0.2232367185
H    2.9750362759   3.9136974518   1.5401483281
H    4.2535837838   3.4695946059   0.3964209159
H    2.8744789794   4.4351597077  -0.1566030191
H   -1.4064894511   2.5546004310   0.4430540442
*