! 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    1.1746350386   1.5580179001   1.6044240868
F    2.1516359815  -3.7587655745   0.5746463662
F    2.7505661764  -4.3188042672  -1.4150907179
F    0.8954824105  -3.2733384509  -1.1013345136
O    1.3042741398   0.4396551214   2.5199457580
O    1.0071528263   2.8893303899   2.1495555627
O   -0.0386867057   2.9452684309  -0.7114773775
O   -6.0116963698  -0.2361886123  -1.1199951768
N   -0.1642426336   1.1587007007   0.6860594340
N   -1.9053000299   1.6785263657  -0.7671454354
N   -2.4823277375  -0.0939591115   0.6233411302
N   -3.9673448841   0.7476519721  -0.9914108243
N   -4.6179955325  -1.0311149639   0.4142542823
C    2.9614179724   0.4244004360  -0.2103053837
C    2.2880242966  -0.9153931710  -0.0394771065
C    2.5188794691   1.5836398408   0.4488923511
C    2.9021239800  -2.0348355153  -0.8708929926
C    4.0588617981   0.5781644475  -1.0521290545
C    3.1332197853   2.8160645537   0.2716811999
C    2.1752382900  -3.3404552299  -0.7004974069
C    4.6857415309   1.8032644075  -1.2307952171
C    4.2254829777   2.9277617472  -0.5707947985
C   -0.6522560335   1.9978098758  -0.2783405966
C   -2.8053656222   0.7369767039  -0.3536014783
C   -3.4298667023  -0.9649022292   0.9787161838
C   -4.8276822390  -0.1551815452  -0.5664100928
C   -3.0939586403  -1.9201185981   2.0657163778
C   -6.3405452141   0.6581792177  -2.1828192730
H    2.3174854196  -1.1922407633   1.0139388430
H    1.2331728115  -0.8097417749  -0.3027208444
H    2.8859960957  -1.7905982148  -1.9351309061
H    3.9442850402  -2.1999106237  -0.5900754281
H    4.4492267619  -0.2734650671  -1.5901704751
H    2.7667301132   3.6932139242   0.7841888245
H    5.5375294944   1.8715965626  -1.8943995032
H    4.7038253905   3.8876041044  -0.7078947275
H   -0.7944657417   0.4209399186   1.0408565453
H   -2.2276420036   2.2862123180  -1.5098193448
H   -2.6208638569  -1.4034191431   2.8999510212
H   -3.9780795832  -2.4445587305   2.4169178569
H   -2.3777622464  -2.6580001463   1.6992673256
H   -5.6743835724   0.5282445259  -3.0349787790
H   -6.3108574206   1.6966392775  -1.8549417436
H   -7.3546472352   0.4022957591  -2.4762911207
*