! 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    1.1063294389   0.4616690344   1.4608007860
F    3.8656698294  -2.0667535109   0.3765478396
F    3.9799298271  -3.9328870991  -0.6886548335
F    2.2034134916  -3.4337555662   0.4143201417
O    1.1317875191  -0.9613984768   1.7381108614
O    1.1815752015   1.3904946246   2.5697497920
O   -0.0126000574   2.8744789600   0.1660432278
O   -6.4437155480   0.9863207634  -0.8204507181
N   -0.3426373023   0.6796461054   0.6489576848
N   -2.0559395097   1.9984674283  -0.2141360519
N   -2.8477626039  -0.1132425783   0.3555211199
N   -4.2544304161   1.5346630912  -0.5544781742
N   -5.1255653557  -0.5700668079   0.0565467056
C    2.5420077022   0.1777979091  -0.9090878142
C    1.7465553132  -1.0257584367  -1.3572597856
C    2.3409862189   0.9053246672   0.2676666422
C    2.5925039223  -2.2744444926  -1.6130806030
C    3.5428938098   0.6410448105  -1.7621276041
C    3.1073897027   2.0234541644   0.5834197203
C    3.1546492556  -2.9179500739  -0.3758867993
C    4.3173166456   1.7464829682  -1.4575636513
C    4.1052221577   2.4401624595  -0.2759782913
C   -0.7432200246   1.9117316295   0.2118141859
C   -3.0778579783   1.0956813576  -0.1299260000
C   -3.9122074679  -0.9153440510   0.4360981608
C   -5.2343610167   0.6618194958  -0.4363433145
C   -3.6980558827  -2.2662987766   1.0160167547
C   -6.6672291074   2.2815066909  -1.3775761025
H    0.9304096293  -1.2710965559  -0.6850676504
H    1.2745382831  -0.7684583194  -2.3076866330
H    1.9779610804  -3.0184751003  -2.1233613643
H    3.4230509847  -2.0498393076  -2.2843591647
H    3.7169750039   0.1246493894  -2.6981758600
H    2.9276873814   2.5740382443   1.4949418344
H    5.0848743506   2.0691710325  -2.1484144319
H    4.7019569967   3.3070690319  -0.0279485403
H   -1.0610589903  -0.0567274235   0.7281535946
H   -2.3132514202   2.9067913384  -0.5795739561
H   -2.7900911059  -2.7191142569   0.6200018403
H   -3.5696482038  -2.1818311251   2.0972537240
H   -4.5460061620  -2.9176406546   0.8220748644
H   -6.0887261182   2.4286394578  -2.2891981087
H   -6.4280230826   3.0708463163  -0.6655387095
H   -7.7269424080   2.3185801335  -1.6138767451
*