! 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   -2.0690311003  -0.9543168755  -2.5050029827
F   -2.9275466779   1.0471327386  -2.4292965487
O   -0.8349678212   0.1594962322   1.8004519270
N   -0.7656154884   0.9904479985  -0.3046875730
N   -4.6647457729  -1.0761032878   0.9230893570
N   -4.6525935293  -0.9729039600  -0.3974674746
C    3.2871847865  -0.7841715663  -0.0766572423
C    1.9189681613  -0.5181656990   0.5984755055
C    3.9268907309   0.5037634430   0.4942286038
C    2.3319669921  -0.3863176279   2.0866630698
C    3.7102421214   0.3120981535   2.0145477782
C    1.6589807498   0.8819649573   0.1106721132
C    2.9072425090   1.5148669554   0.0486143232
C    3.9779702182  -2.1076474128   0.2442537329
C    0.5162721923   1.5734298854  -0.2579133977
C    3.0407601429   2.8232088050  -0.3685563148
C    5.3595659570  -2.1583194619  -0.4003391279
C    3.1283357621  -3.2857505525  -0.2215919147
C    0.6498757528   2.8965154325  -0.6951014508
C    1.8897951907   3.5097843677  -0.7522473272
C   -1.3606982771   0.3226001078   0.7113967086
C   -2.7118495995  -0.2095820661   0.4530180170
C   -3.4846145213  -0.4504287236  -0.7081012277
C   -3.5302630720  -0.6408494594   1.4773684731
C   -3.1888965624  -0.2703150504  -2.1499367192
C   -5.8215077061  -1.6062457639   1.6106114122
H    3.1918423861  -0.7090904452  -1.1669162043
H    1.1299801299  -1.2424512383   0.4083745702
H    4.9535827515   0.7261208911   0.2055931836
H    2.4049209395  -1.3704184155   2.5533702069
H    1.5984100457   0.1814277019   2.6543458879
H    3.7305480848   1.2641277864   2.5461606409
H    4.5006266656  -0.3064219792   2.4438030938
H    4.1123550076  -2.2033394324   1.3262644674
H    4.0108545878   3.3022756272  -0.4191194042
H    6.0139244929  -1.3654207068  -0.0339489347
H    5.8571750477  -3.1073563379  -0.1909445596
H    5.2937292004  -2.0551834076  -1.4865776073
H    2.9369971665  -3.2370730065  -1.2967789873
H    3.6288322006  -4.2349690980  -0.0203550265
H    2.1616487276  -3.3195419913   0.2835178911
H   -0.2329485477   3.4465595435  -0.9994887328
H    1.9591140221   4.5316217340  -1.1026081208
H   -1.3468832521   1.2970123065  -1.0684185909
H   -3.3717102548  -0.6537998033   2.5436416841
H   -4.0202259149  -0.5914590672  -2.7774087383
H   -6.5501856178  -1.9145065823   0.8679171974
H   -5.5405243704  -2.4669633152   2.2133393135
H   -6.2639001103  -0.8466861848   2.2517803104
*