! 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    1.2703503075   1.9778544390   1.6238531181
F    1.3117655048  -3.4888392411   1.0543481156
F    1.6688898780  -4.2853085279  -0.9137584299
F    0.0749955112  -2.8750830910  -0.5937977549
O    1.3767382894   0.9925597886   2.6834658743
O    1.2528725548   3.3833424605   1.9658583351
O   -0.0661639794   3.1664415788  -0.7580910360
O   -5.1296404381  -1.2576083000  -1.6834722461
N   -0.1557297446   1.5729158137   0.8598743860
N   -1.7523360671   1.6642063847  -0.8230594245
N   -2.0998035365  -0.1601435738   0.5771059250
N   -3.4637220270   0.2385193686  -1.2931387907
N   -3.8536200448  -1.6321324812   0.0925172980
C    2.7800288963   0.4247999921  -0.1287123608
C    1.9664998414  -0.7891549752   0.2490455730
C    2.5256853038   1.7021534723   0.4012242699
C    2.2916094619  -2.0435051290  -0.5528163394
C    3.8283115182   0.3338293576  -1.0384647755
C    3.2713188519   2.8153426338   0.0380685619
C    1.3409389582  -3.1690147393  -0.2491938743
C    4.5874204651   1.4383161461  -1.4005291364
C    4.3128772713   2.6828449199  -0.8645248990
C   -0.6102799028   2.2082727008  -0.2613619797
C   -2.4550793159   0.5405498898  -0.4879002257
C   -2.8348823554  -1.2457740886   0.8312332297
C   -4.1194653661  -0.8541734373  -0.9558779558
C   -2.4495525787  -2.0568181725   2.0150610548
C   -5.4981204115  -0.5024376294  -2.8374848071
H    2.1074466325  -0.9903340132   1.3116021369
H    0.9090958498  -0.5567570640   0.1151394999
H    2.2314594696  -1.8513038399  -1.6261595355
H    3.3031683282  -2.3941708563  -0.3391703907
H    4.0762305151  -0.6197137784  -1.4824509485
H    3.0492525432   3.7871369302   0.4543243841
H    5.3966276667   1.3164372644  -2.1083387700
H    4.8956862177   3.5492123088  -1.1452020822
H   -0.6935478113   0.7640225409   1.2088032765
H   -2.0806947107   2.1495332425  -1.6485968058
H   -1.4946880827  -2.5521907178   1.8299180628
H   -2.3128515220  -1.4193674475   2.8881186402
H   -3.1951334885  -2.8163688403   2.2329781694
H   -4.6874815278  -0.4628227203  -3.5645120436
H   -5.7981469583   0.5111614323  -2.5729913390
H   -6.3450451248  -1.0273029341  -3.2703265225
*