! 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   -2.5327872096   0.8268391062  -1.1061158882
O    4.5373404964  -0.5233835164  -0.7896165529
O   -2.9802774361   0.5585934774  -2.4539860983
O   -3.0625756946   1.9601657569  -0.3741111437
O    1.2195823152   2.5450209342  -0.2007326028
O   -0.3231319574  -0.9587106302  -1.9299842651
O   -2.8474455495   0.8889696849   3.0226559889
O   -1.0136805628   1.0140383111   1.7531162106
N    3.1376229438   1.2425433912  -0.3556286544
N    1.3120904836   0.3965232681  -1.1234142979
N   -0.8842610498   1.0953878139  -1.1357634794
N    2.2800240208  -0.5601690339  -1.3261483534
C   -2.7801747953  -0.6403407981  -0.1378219813
C    3.3402300359  -0.0147041993  -0.8502576358
C   -2.6726525724  -0.6161702304   1.2553938356
C    1.8146856868   1.5330098163  -0.5150210306
C   -0.0048397590   0.0950196662  -1.4439862082
C    4.7008369009  -1.8884076904  -1.2265039673
C   -3.2264991292  -1.7717154770  -0.8010827243
C    6.1098704829  -2.3154607538  -0.8964113634
C    4.1237231524   2.1005389301   0.2622404789
C   -3.0290132135  -1.7535028487   1.9670911977
C   -3.5586438916  -2.9052697297  -0.0742333856
C   -3.4631236119  -2.8941154138   1.3059513604
C   -2.0853737493   0.5300872681   2.0113748550
C    6.4286208186  -2.2880121054   0.5906832696
C   -2.3407523486   1.9073109300   3.8919259119
H   -0.5530313603   1.9198856680  -0.6309748719
H    4.5091556220  -1.9434670205  -2.3002263035
H    3.9682633284  -2.5174211686  -0.7143059299
H   -3.3264788582  -1.7794469812  -1.8765291321
H    6.2194613884  -3.3326803796  -1.2801373790
H    6.8221612950  -1.7011760904  -1.4531280270
H    3.6467872657   3.0400065986   0.5257004202
H    4.5175500250   1.6429265964   1.1672171235
H    4.9378433968   2.3055696782  -0.4288914458
H   -2.9514856711  -1.7610453901   3.0459059272
H   -3.8989891745  -3.7901090854  -0.5939793585
H   -3.7279654822  -3.7733453988   1.8772678792
H    5.7218535096  -2.8945932953   1.1605613216
H    7.4261208743  -2.6861585934   0.7781482185
H    6.4027181956  -1.2768625026   0.9979086922
H   -2.1534245792   2.8345800841   3.3510147990
H   -1.4255931890   1.5825955135   4.3869618936
H   -3.1144388599   2.0734758005   4.6356319335
*