! 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    2.1250707577  -1.8166423987   1.3592578293
F    1.6414789706   2.7648801105   1.9811829250
O    0.7751818826   1.9831073229  -0.5578092975
O    2.2595642982  -0.8611237805   2.4438004022
O    2.6966531873  -3.1358938323   1.4957594179
O   -2.1134701668   1.6778432504  -2.5559781854
O   -0.2531245423   0.1736025474  -1.3673635690
O    0.5758370841  -3.3841347190  -0.6134574624
O   -2.1987483205   1.2445211981   2.6067228576
O   -4.9189147122   0.3860498257  -1.0505878575
N    2.8868845009   0.6772580968  -1.7042079893
N    0.4831638672  -1.9263251673   1.1259209635
N   -1.3853775925  -2.3444794280  -0.1852618158
N   -1.7756678084  -0.5588183474   1.2608602619
N   -3.1856454874  -1.0161399292  -0.5743785616
C    1.6104757253   1.1767148157   0.2593213398
C    2.4337476067   0.2032974059  -0.5568615179
C    2.4911661374   2.1143548275   1.0813905608
C    2.7251769208  -1.1051374348  -0.1542778699
C    3.2625432897   3.1508492458   0.3046588665
C    3.4978606276  -1.9147422902  -0.9741580245
C    3.9653256424  -1.3965057595  -2.1667739450
C    3.6271253929  -0.0940343654  -2.4872941384
C   -0.1744119231   1.3656772824  -1.2576292494
C   -0.0592343911  -2.6048950622   0.0604459771
C   -1.1289844642   2.3638796043  -1.8535663783
C   -2.1441525064  -1.2557479331   0.1963331147
C   -3.1281860547   2.5360235767  -3.0174977835
C   -2.5056616600   0.5156600045   1.5482264292
C   -3.8846541821   0.0719216161  -0.2942205371
C   -3.5851276781   0.9082246679   0.7758721811
C   -1.1464405478   0.8262242566   3.4684961833
C   -5.2237837672  -0.4395695914  -2.1702565241
H    0.9720271562   0.6403523578   0.9611996402
H    3.1752081616   1.4999717050   1.6691941716
H    3.8186293184   3.7817415672   0.9981483454
H    3.9868579863   2.6779230443  -0.3556521670
H    2.6164364823   3.7882925689  -0.2973454379
H    3.7316424964  -2.9319125664  -0.6943101739
H    4.5703895923  -1.9926082599  -2.8342594437
H   -0.1312406841  -1.2687832224   1.6264031329
H    3.9658338220   0.3493005201  -3.4159253621
H   -0.5645539755   3.0613054702  -2.4907252416
H   -1.5441397205   2.9681553964  -1.0330812182
H   -3.6550953725   3.0328291471  -2.1950590853
H   -2.7387163541   3.3117827916  -3.6873937716
H   -3.8455113021   1.9369729582  -3.5765369174
H   -4.1658328822   1.7904156821   1.0026192865
H   -1.2902663093  -0.1934506551   3.8254815330
H   -0.1689615479   0.9138037544   2.9922712719
H   -1.1728076992   1.5058580722   4.3161837073
H   -5.5424054451  -1.4351788084  -1.8591056498
H   -6.0458581915   0.0527612536  -2.6834308169
H   -4.3771944520  -0.5337116287  -2.8497970235
H   -1.7484822798  -2.8348125368  -0.9924582018
*