! 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
F    5.0335652007   1.8640313880   0.0690531848
F   -5.6333030474   1.5376161861  -0.9216336402
F   -3.9366175456   1.2526101303  -2.2629287585
O   -1.3441977975   1.6722677779  -0.6789589099
N   -0.1803805536   0.0919441351   0.4616921815
N   -4.0422007269  -1.5634215972   0.9045750223
N   -4.7367561326  -0.6346463346   0.2591128348
C    4.4529789358  -1.0943869299   0.1422874864
C    3.5113543950  -2.2762422282   0.4855314819
C    2.0669784099  -1.8354377354   0.1902238308
C    3.4964332597   0.0774639820   0.1997299605
C    2.1705960145  -0.3330798853   0.2594366776
C    5.5815601442  -1.0024253128   1.1690051030
C    5.0504458370  -1.2288921295  -1.2617211188
C    1.5391120643  -2.3018078044  -1.1669526228
C    1.1266251473   0.5872025680   0.3270479755
C    3.7624024099   1.4317441117   0.1601196042
C    1.4283323001   1.9474682261   0.3129659172
C    2.7475591787   2.3668678116   0.2168921207
C   -1.3180490878   0.6317529978  -0.0417527166
C   -2.5478888094  -0.1197190349   0.2369783219
C   -3.8532351551   0.2454974745  -0.1554651602
C   -2.7325759531  -1.3042817967   0.9249845758
C   -4.2802832395   1.4290695791  -0.9552979211
C   -4.7157848473  -2.6776629465   1.5337599220
H    3.5995485676  -2.4992323323   1.5515011622
H    3.7876666959  -3.1864121263  -0.0509772473
H    1.4001198692  -2.2289938463   0.9652255643
H    6.1292744510  -1.9467609106   1.2053887800
H    6.3020369688  -0.2212664253   0.9274051041
H    5.1958104573  -0.8080012475   2.1713528522
H    5.6939660133  -2.1094367066  -1.3203420915
H    4.2813852400  -1.3309961861  -2.0283041250
H    5.6586666632  -0.3607719476  -1.5208613850
H    0.5280367565  -1.9372722448  -1.3564028826
H    1.5070089720  -3.3914803318  -1.2122381386
H    2.1680636938  -1.9527734075  -1.9865675877
H    0.6506288628   2.6915983096   0.3882796628
H    2.9807237864   3.4237087058   0.2003826631
H   -0.2539723591  -0.7910782950   0.9409521217
H   -2.0441596274  -1.9698505151   1.4224809536
H   -3.8492216420   2.3663417751  -0.6092788465
H   -5.7340621999  -2.7187209130   1.1607246192
H   -4.2095365788  -3.6074109837   1.2862204802
H   -4.7348666373  -2.5547086476   2.6150707734
*