! 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    0.2373098393  -1.1634210575   0.5421232760
F    4.8684639374  -1.1332714440   0.5739719589
F    5.6514302319  -1.4620372690  -1.4022000632
F    5.5603174620  -3.0872643272   0.0060682751
O    0.4889566263  -2.3929217129  -0.1761926988
O    0.0068142351  -1.2167994031   1.9744040665
O   -0.5115328056  -0.2752128121  -2.1969942688
O   -4.4782003957   0.9122987616   2.5333314817
N   -1.1649137458  -0.4578223038  -0.0316726377
N   -2.4821503092   0.6485477895  -1.5943654493
N   -4.4116686989   1.8285437874  -1.3128879324
N   -3.4339146146   0.7373550682   0.5226037717
N   -5.4132573285   1.9668561108   0.8111116667
C    2.4680756112  -0.0419872776  -0.7684790073
C    2.7525833309  -1.2519123825  -1.6205286122
C    1.4662984487   0.0734182406   0.2012103453
C    3.5174518578  -2.3804936742  -0.9231930418
C    3.2916673491   1.0723313805  -0.9410373729
C    1.3158391208   1.2283079179   0.9694484608
C    4.8914733070  -2.0118460068  -0.4401868055
C    3.1430339865   2.2279036656  -0.1968277145
C    2.1539602795   2.3071851630   0.7725489937
C   -1.3234289624  -0.0577327230  -1.3265578178
C   -3.4737423778   1.0800684283  -0.7582043034
C   -5.3609069662   2.2513866177  -0.4825864481
C   -4.4285959339   1.2047787516   1.2579490986
C   -6.4520176702   3.0816453581  -1.0568214715
C   -3.4539142887   0.0920410306   3.0970419939
H    1.8333668326  -1.6759950463  -2.0145893256
H    3.3192340767  -0.9208656967  -2.4913205515
H    2.9579501433  -2.7705345058  -0.0727890881
H    3.6262968554  -3.2058937968  -1.6301111164
H    4.0698900310   1.0282197993  -1.6923680450
H    0.5389276359   1.2997266941   1.7193694292
H    3.8025315347   3.0673648665  -0.3728057019
H    2.0303813540   3.2012603526   1.3678882101
H   -1.8930141638  -0.2009516759   0.6471027233
H   -2.5777550919   0.9406914704  -2.5590061122
H   -7.2171721635   2.4293802987  -1.4845252564
H   -6.9257674927   3.6926881646  -0.2922991337
H   -6.0808441381   3.7161088551  -1.8592165553
H   -3.4166853910  -0.8881740647   2.6214979388
H   -3.7207282414  -0.0319115976   4.1427332460
H   -2.4777999684   0.5744088091   3.0372084570
*