! 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   -1.7965652858   1.3752585040   0.9566258564
F   -1.1482616736   0.6982269000  -1.9578706080
F   -0.6024146925  -1.3050734744  -1.3782007621
F   -1.9480241535  -0.9806357026  -3.0159527542
O   -2.1476925512   1.5930942093   2.3387837844
O   -1.7087001326   2.5045138683   0.0542904482
O   -0.9183071703  -1.1659608347   2.1164186932
O    5.5863342264  -1.4743160255   0.1883586158
O    3.2124317328   2.3067077580  -1.0857576015
N   -0.3243847269   0.6208892884   0.8506412739
N   -3.9984321792   0.0425885790   1.0890276257
N    1.2131808789  -1.0352520715   1.3780931954
N    3.3965560120  -1.2535213553   0.7881575739
N    2.1910677810   0.6616734244   0.1253574181
C   -2.9504722401   0.1346272533   0.3079978277
C   -2.7885408094  -0.6095288841  -0.8620849642
C   -3.7895276994  -1.5314832682  -1.1479549117
C   -1.6157052070  -0.5387630888  -1.8024379695
C   -4.8855747385  -1.6455911350  -0.3135001761
C   -0.0685643456  -0.5605334944   1.4995607753
C   -4.9584880609  -0.8190291162   0.7917182556
C    2.3104688214  -0.5075343084   0.7312680590
C    4.4695465747  -0.7714032811   0.1771303690
C    3.2773249006   1.1387839075  -0.4755229817
C    4.4795515189   0.4518341717  -0.4839722233
C    5.5928700558  -2.7445862996   0.8348071061
C    1.9793072643   3.0213177125  -1.0855849234
H    0.4570684035   1.0855813767   0.3640796802
H   -3.7252796102  -2.1650350368  -2.0211354133
H   -5.6693235580  -2.3585241121  -0.5234171308
H   -5.8049984969  -0.8544977031   1.4651268979
H    1.3724765174  -1.9240617114   1.8354905897
H    5.3613045331   0.8377778023  -0.9741740957
H    6.6000474522  -3.1325748343   0.7072313340
H    5.3736875462  -2.6583159977   1.8991307268
H    4.8827357244  -3.4334202614   0.3769572943
H    1.1946246261   2.4709557036  -1.6061192677
H    2.1743510532   3.9440329795  -1.6254821371
H    1.6537537590   3.2684341877  -0.0743542235
*