! 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    1.0955737127   2.3343229425  -0.9097396241
F    1.7021023717  -3.4208135683  -1.6314832668
F   -0.0295795400  -2.1508171692  -1.5215077802
F    0.4383046906  -3.4716985684   0.1114491666
O    0.8767813186   3.7123018816  -0.5244761765
O    0.9791076895   1.9726922808  -2.3105051486
O    0.4655576520   2.0555922302   1.9510639814
O   -5.0580207580  -1.8712721174   1.8071518079
N   -0.0276884227   1.3526265434  -0.1520243612
N   -1.2872627539   0.6606720242   1.6803895342
N   -2.2567480474  -0.0733450366  -0.3029084511
N   -3.1713382706  -0.6040320841   1.7966835323
N   -4.2163009668  -1.3518226170  -0.1807675695
C    3.1510048191   0.5086762758  -0.4661821605
C    2.4235596998  -0.6073497255  -1.1698328495
C    2.6519984763   1.7980023995  -0.2477674727
C    1.8120617945  -1.5752460281  -0.1534490163
C    4.4093453337   0.2256452099   0.0595752239
C    3.3726677298   2.7527572466   0.4615190341
C    0.9849179389  -2.6529372619  -0.7978586316
C    5.1385458988   1.1678302656   0.7655732632
C    4.6196695142   2.4367316470   0.9690804037
C   -0.2342439545   1.4159355243   1.2000750813
C   -2.2669926881  -0.0264204106   1.0182381800
C   -3.2672687289  -0.7452242940  -0.8632736579
C   -4.1135527347  -1.2537138158   1.1435358723
C   -3.3042668089  -0.7948924086  -2.3476024752
C   -5.0401332615  -1.8306741935   3.2341983741
H    1.6657545027  -0.2305444829  -1.8505874885
H    3.1464941462  -1.1402568064  -1.7893256213
H    2.5956897084  -2.0562671578   0.4350892802
H    1.1770819211  -1.0424530906   0.5553786484
H    4.8285578530  -0.7609812073  -0.0966493183
H    2.9696413496   3.7417741329   0.6221984868
H    6.1143483670   0.9093283191   1.1547485422
H    5.1786039182   3.1806074398   1.5198502178
H   -0.7255415986   0.8580883421  -0.7283165891
H   -1.3813684068   0.6802765831   2.6883888610
H   -2.4139370529  -1.2945286419  -2.7312839300
H   -4.1851309071  -1.3230690672  -2.7014768599
H   -3.3028181466   0.2154556064  -2.7580175583
H   -4.1421102299  -2.3000422198   3.6351139198
H   -5.9131769871  -2.3931149972   3.5528456346
H   -5.1125354982  -0.8093307924   3.6064913884
*