! 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   -1.5314791737   1.5701659576   1.1773242547
O   -0.9963897904   1.1326048152   2.4461907790
O   -2.0928487171   2.8939495048   1.0502206375
O   -1.4895233630   1.9122893101  -1.7356199906
O    3.7502330674   0.0076233939   1.1633122273
O    4.8044356731  -0.0416104705  -3.3559687410
N   -3.9512587305   0.6957570251   0.1587621742
N   -0.2806497220   1.3814375339   0.1095409731
N   -4.6552388721  -0.3977358793  -0.0645819775
N   -1.7360230685  -3.0822037072   1.5541145821
N   -0.2621406729  -1.4938155412   1.1853829123
N   -0.5128943461  -3.4620916663   1.8024166373
N    0.6574045123   1.2743762452  -2.0111339483
N    0.3776815344  -2.5387880757   1.5949046554
N    2.1914589462   0.6320662320  -0.3861462050
N    2.7279112539   0.6238867067  -2.6827516638
C   -2.7285762142   0.3969084606   0.6501219346
C   -2.6478346794  -0.9836875155   0.7417232042
C   -3.8941786843  -1.4173407907   0.2768856145
C   -1.5586860063  -1.8337142800   1.1665822144
C   -4.5590050560   1.9813528565  -0.1292578154
C   -0.4431135546   1.5528774513  -1.2390847460
C    1.9132785643   0.8228440872  -1.6633619263
C   -0.1676157766  -4.7767284827   2.2963246140
C    3.4146168732   0.1984832776  -0.0981748113
C    3.9409679247   0.1828462311  -2.3824645725
C    4.3589538495  -0.0574162609  -1.0787193059
C    2.8047114760   0.3115133190   2.1869848250
C    4.4052380113   0.2050964597  -4.7009629627
H   -4.2475690625  -2.4311310291   0.1727987803
H    0.5870099544   0.9382050700   0.4425907389
H   -3.9292920886   2.5671488693  -0.7903140389
H   -4.7528047388   2.5353285969   0.7854950428
H   -5.5014603395   1.7749979141  -0.6251892888
H    0.1984249137  -4.7031081495   3.3173741002
H    0.5981876567  -5.2143641740   1.6620575364
H   -1.0590300706  -5.3933117429   2.2717638184
H    5.3522131126  -0.4121828827  -0.8454059971
H    1.9203964050  -0.3210290010   2.1192475586
H    2.5107598562   1.3616146870   2.1659541771
H    3.3138536570   0.1071499473   3.1252252544
H    4.1523346199   1.2533146263  -4.8617410294
H    3.5586716593  -0.4166775653  -4.9926980231
H    5.2652673529  -0.0526424015  -5.3136365743
H    0.5105722610   1.3978723826  -3.0044801978
*