! 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   -1.7925359900   1.3692559710  -0.3169046373
F    1.3376174089  -2.5481803213   0.1889518576
F    0.3836242024  -4.3644668379  -0.4690023419
F    0.8797066200  -2.8261972633  -1.8926787887
O   -1.6948630844   1.8503895546  -1.6783278505
O   -2.7635193064   1.9226126196   0.5989433645
O   -5.2304975893  -0.5237822787   0.9418681782
O   -4.8023117753   0.5266958508  -0.9918928208
O   -0.7532772014   0.5385054818   2.2894706464
O    5.9391871675   1.1023762879   1.3694344092
O    3.2369419379   2.4470252617  -2.1586617724
N   -0.8798265456  -1.0777419957  -0.4920662337
N   -0.2682294305   1.5312813687   0.3031477770
N    1.4110393297   0.9428429304   1.7965060540
N    3.6701140382   1.0254399879   1.5835480994
N    2.3015419905   1.7119048648  -0.2092751085
C   -1.9985320187  -0.4214011405  -0.3350269221
C   -3.2355027783  -1.0205414158  -0.1368621431
C   -0.9098158500  -2.3977473439  -0.4471246392
C   -3.2500997185  -2.4055502544  -0.0645043290
C   -2.0693780741  -3.1153041694  -0.2211993574
C   -4.5043002130  -0.2372971900  -0.1136962410
C    0.4327745688  -3.0459328325  -0.6542220074
C    0.0685470097   0.9746501871   1.5152526449
C    2.5028220227   1.2463831959   1.0113700228
C    4.7411361618   1.3027942829   0.8537390255
C    3.3840241115   1.9836982136  -0.9323829460
C    4.6661912362   1.7987579267  -0.4429440803
C   -6.4886295278   0.1479972568   1.0764906022
C    6.0382822809   0.5779211931   2.6911544493
C    1.9217634729   2.6447068169  -2.6714555276
H   -4.1771905952  -2.9372292188   0.1006002881
H   -2.0760506611  -4.1937915714  -0.1652896310
H    1.6354573248   0.5625482456   2.7068711384
H    5.5454611481   2.0222937882  -1.0292596693
H   -6.9026847338  -0.1878514061   2.0220875103
H   -6.3557646366   1.2287254776   1.1028190726
H   -7.1663378939  -0.1189843614   0.2666639556
H    5.5780276212  -0.4071141206   2.7697124051
H    5.5863364646   1.2447831228   3.4255262285
H    7.1027242347   0.4922477510   2.8932821553
H    1.3623082273   1.7096414008  -2.7209466200
H    1.3670150943   3.3811238923  -2.0888760192
H    2.0548064792   3.0251590251  -3.6807129472
H    0.5075346934   1.7429858685  -0.3423651980
*