! 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   -1.5556339706   1.5417917061   0.8395351208
O   -2.4257250948  -2.1287633954   0.1733495915
O   -1.6103040627   1.7429106784   2.2685308585
O   -1.5649155443   2.6567165873  -0.0747160494
O   -0.3348262540   0.2509609003  -1.5613946623
O    6.1254908364  -0.1736235520   0.4020595403
O    3.0457582298   0.9261738931   3.6950774888
N   -2.7893753093   0.5407012370   0.4404112366
N   -0.1325547030   0.6770147246   0.6579299429
N    1.6862628030  -0.0362238257  -0.6025274987
N    3.8999407043  -0.1199533649  -0.0982727388
N    2.3380306064   0.4417912660   1.5776652286
C   -1.8405002611  -2.8980042974  -1.9676470326
C   -1.9938175895  -4.3764174376  -1.6700959550
C   -0.6876457883  -3.7223310492  -1.4502891985
C   -2.4767065247  -1.9471648744  -1.0335307329
C   -3.1889381028  -0.7702316947  -1.5952571290
C   -3.3066933550   0.4265005417  -0.8702714426
C   -3.7669875306  -0.8430870303  -2.8610387111
C   -3.9764881345   1.5093667950  -1.4221427497
C   -4.4323070814   0.2394516574  -3.4110619733
C   -4.5263426621   1.4200332036  -2.6911670936
C    0.3533515072   0.3038270217  -0.5654573109
C    2.6771503107   0.1048933883   0.3450264907
C    4.8773003909   0.0227349096   0.7848333146
C    3.3289562890   0.5824500598   2.4529841590
C    4.6554068069   0.3815869580   2.1094413153
C    6.3838650144  -0.5048480929  -0.9592750588
C    1.6864458155   1.1528900727   4.0588659654
H   -1.7986102446  -2.6145088802  -3.0095834514
H   -2.5884821589  -4.6424216564  -0.8053871807
H   -2.1168605579  -5.0287902037  -2.5243493885
H    0.1120695764  -3.9131095464  -2.1534107777
H   -0.3674180262  -3.5395244468  -0.4326992092
H   -3.7098013440  -1.7633724789  -3.4267630174
H   -4.0875099027   2.4200594791  -0.8509673524
H   -2.7618688376  -0.3393826243   0.9522884950
H   -4.8761723937   0.1590357152  -4.3940513382
H   -5.0452024322   2.2731968409  -3.1076335170
H    2.0129208731  -0.3210296232  -1.5166375295
H    5.4607953396   0.5008455217   2.8194428267
H    6.0345763030   0.2735379440  -1.6380655975
H    5.9278358910  -1.4549343882  -1.2380812588
H    7.4645368067  -0.5894240821  -1.0401968628
H    1.7043464041   1.4045028924   5.1160506413
H    1.0755874510   0.2603593068   3.9195204618
H    1.2552153240   1.9887063501   3.5064516930
H    0.5312195920   0.7018588148   1.4429499750
*