! 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   -2.2856990814  -1.5494921788  -0.2007731470
O   -1.5035612993   0.8874442370   1.2299135746
O   -2.0464209319  -1.9888537974   1.1592123226
O   -2.9596584249  -2.4377640651  -1.1237687610
O    1.2581372536   1.3208631112   2.1834009887
O   -1.4106642014  -0.3999224918  -2.8011034429
O    2.9417109935  -1.6519327534   1.5443265668
O    5.1255855001   0.8177925988  -1.4244073260
N   -0.7598713270  -1.2069311598  -0.7793926528
N    0.7571418969  -0.1820226485  -2.2116499178
N    2.9485782495   0.3392852872  -1.8741547539
N    1.7947569572  -0.9487563450  -0.2859402080
N    4.0569205545  -0.4246694848   0.0658592224
C   -3.1093334276   0.0066353091  -0.2317094633
C   -2.6190913354   1.0835885950   0.5228341176
C   -4.2524675206   0.1299252380  -1.0083849027
C   -3.3146822085   2.2904871268   0.4685131517
C   -1.0624058608   1.9323201691   2.0902334871
C   -4.9393775496   1.3302182234  -1.0413024104
C   -4.4609619717   2.4016260907  -0.3032441268
C    0.0853965056   1.4646449838   2.9416055538
C   -0.5440216379  -0.5984384635  -1.9814765324
C    1.8661388267  -0.2724779510  -1.4214348468
C    2.4031450054   1.2431505578   2.9966225538
C    2.9197504066  -0.9942745682   0.4127805690
C    4.0043893547   0.2320986542  -1.0834804409
C    1.7401656747  -2.2658712101   2.0111058359
C    5.1669895382   1.5867443661  -2.6262273629
H   -4.6076258697  -0.7102526359  -1.5879395824
H   -2.9734259541   3.1557462416   1.0183034284
H    0.0333082266  -1.2890734934  -0.1317756023
H   -1.8733508071   2.2291824653   2.7619365482
H   -0.7636678467   2.8088506702   1.5063367332
H   -5.8325702418   1.4270745465  -1.6421291390
H   -4.9814961183   3.3499301441  -0.3270422781
H    0.2161612410   2.2321520438   3.7176149934
H   -0.1794799863   0.5345635042   3.4634936773
H    0.8886911305   0.3078261796  -3.0875714534
H    2.4007768135   0.3620520267   3.6488521776
H    3.2796259470   1.1945168518   2.3517719277
H    2.5070483615   2.1290284432   3.6359460414
H    1.3968933725  -3.0433541067   1.3283121499
H    0.9486275345  -1.5325244041   2.1653725733
H    1.9952953788  -2.7189424730   2.9649013026
H    6.1752480252   1.9876036571  -2.6807667205
H    4.4530866632   2.4094447323  -2.5989880689
H    4.9759704811   0.9700015073  -3.5038089436
*