! 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   -1.7249638317   1.3241595719  -0.2174637957
F    0.3107617098  -2.8526909253  -2.7501084159
F    1.2260868655  -2.6804754016  -0.8126328436
F    0.0703095436  -4.4304139526  -1.3039261186
O   -1.6207566287   1.9389703922  -1.5233987809
O   -2.6670769332   1.8278918972   0.7574811399
O   -4.7909169573  -0.3816629155   1.5698489402
O   -5.0385373279   0.4780868747  -0.4862681212
O   -0.6437698828   0.0485081951   2.1827496580
O    3.2342793947   2.9783342386  -1.7755622792
O    6.0285000636   0.9905465573   1.3553088231
N   -0.9954122861  -1.1104116038  -0.8342496316
N   -0.1872421499   1.3545213813   0.3846757378
N    1.5121339682   0.5778360572   1.7603858207
N    2.3534325318   1.7882387881  -0.0376563533
N    3.7664935562   0.7857217990   1.5601768041
C   -2.0287479198  -0.4364458400  -0.3985014778
C   -3.2451653945  -1.0011945005  -0.0473240913
C   -1.0990255188  -2.4227732766  -0.9309142427
C   -3.3362728672  -2.3824919648  -0.1414529132
C   -2.2472441322  -3.1138162293  -0.5856934463
C   -4.4513667099  -0.1957517255   0.3163450581
C    0.1373326629  -3.1072450373  -1.4504894065
C    0.1671424104   0.6255015574   1.4927426999
C    2.5853813055   1.0789481453   1.0535473347
C    3.4153835606   2.2593200153  -0.6847805343
C    4.8176598703   1.2560224991   0.9033871643
C    4.7089791023   2.0223782410  -0.2516931774
C   -5.9473016920   0.3172109815   2.0462513283
C    1.9054662326   3.2244513198  -2.2299244760
C    6.1643074658   0.1868502466   2.5246544070
H   -4.2521447277  -2.8907048616   0.1281802854
H   -2.3111608194  -4.1898083132  -0.6530017169
H    1.7571769677   0.0344769902   2.5779388692
H    5.5723149344   2.4043788218  -0.7767014012
H   -6.8473307783  -0.0121264837   1.5280261344
H   -6.0255962547   0.0727049883   3.1012953086
H   -5.8309484692   1.3944509957   1.9318185009
H    1.3957119367   2.2998722920  -2.5043181465
H    2.0089623585   3.8419448649  -3.1182424212
H    1.3185795075   3.7695400745  -1.4895718346
H    5.7049338168   0.6575994558   3.3939292440
H    5.7345688625  -0.8051857467   2.3845609241
H    7.2339643624   0.0926105678   2.6924168472
H    0.5753036013   1.7320831206  -0.1993709132
*