! 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
S   -1.4683732838  -2.4825523057   0.6866787564
F    3.3335957691   5.8742125866   2.3198619896
F    1.3696695398   5.4355911650   1.5286751177
F    3.3213949380  -1.6500916420  -2.4198622162
F    2.7112196501  -2.1313377944  -0.4029180159
O   -1.8602794793  -3.1752582936   1.8924391102
O   -0.6984752830  -3.1684662189  -0.3331261308
O   -1.7215980062  -1.9698236258  -3.3029115806
O   -0.7063775494  -0.5789453805  -1.8768457441
O   -1.9915397431  -0.2274205535   2.5348540034
O    3.0818841880   4.0543031327   1.1923621935
O    3.2652015195  -0.0486310105  -0.9773620088
N   -0.5211989497  -1.1711688849   1.0875483578
N   -0.1423858037   0.9395462219   1.9881758901
N    1.4725178678   2.4817101140   1.5897310336
N    1.5567332901   0.4048790157   0.4837433572
C   -2.9200800531  -1.7930578458  -0.0626482416
C   -2.8967565472  -1.3607963694  -1.3902031822
C   -4.0938381775  -1.7826489404   0.6735644436
C   -4.0773040674  -0.9135640652  -1.9662281918
C   -5.2598459918  -1.3097729313   0.0895603253
C   -5.2503285593  -0.8757383313  -1.2250715932
C   -1.6414934349  -1.2697447069  -2.1943254331
C   -0.9567841972  -0.1706664124   1.9105463118
C    1.0076720494   1.2723909162   1.3200245906
C    2.5750629841   2.8363059070   0.9654558064
C    2.6643574675   0.7917817840  -0.1262205749
C    3.2524692157   2.0249649303   0.0698998556
C   -0.6050128442  -1.9183084211  -4.1977220352
C    2.4579894226   4.8876370728   2.0968839162
C    2.6225575990  -1.2024755848  -1.3715885142
H   -4.1117541630  -2.1438249046   1.6916091149
H    0.3292670242  -1.0174650266   0.5409513471
H   -4.0826249749  -0.5736328215  -2.9935244788
H   -6.1743822858  -1.2907759997   0.6659397130
H   -6.1591973710  -0.5107801717  -1.6842722675
H   -0.4901727771   1.6561247998   2.6129541786
H    4.1554482650   2.3321796295  -0.4365315659
H   -0.8843411699  -2.5253023256  -5.0539840478
H    0.2881582149  -2.3410723496  -3.7357301735
H   -0.4018872175  -0.8985042967  -4.5248332032
H    2.1852899677   4.4048554377   3.0343266780
H    1.5807664897  -1.0493065898  -1.6525965926
*