! 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    1.5205816023  -2.0658926627   0.0463115152
O    1.7753728661  -3.1264106108  -0.9023479293
O    1.0845490446  -2.3848992194   1.3931361598
O    2.4596902833  -0.3782912557   3.4616238717
O    1.0496386338   0.5985391900   2.0235774112
O   -4.6969059367   2.4566296685  -1.8243959871
O    1.2697049599  -0.6919787362  -2.5687909325
N    0.3245409649  -1.0724422468  -0.5372852933
N   -0.7176329266   0.2750338985  -2.1124224782
N   -1.9594143558   0.1470324076  -0.1572616156
N   -2.6991182424   1.3844383595  -2.0166134760
N   -4.0203906042   1.3001780057  -0.0616393033
N   -3.2601332393   0.0822685702   1.7184342608
C    2.9653334182  -1.0458184695   0.1515162038
C    3.1466326023  -0.2003411257   1.2455013629
C    3.9390810600  -1.1757199369  -0.8260297593
C    4.3311340042   0.5150827660   1.3456910706
C    5.1072488833  -0.4360824690  -0.7229655856
C    5.3023097281   0.4044756519   0.3604274031
C    2.0852154378   0.0381024416   2.2713835894
C    0.3622568239  -0.5188175472  -1.7863096696
C   -1.8323519062   0.6060826342  -1.3860129920
C   -3.0812106446   0.5209639832   0.4791212452
C   -3.7692310401   1.6902747804  -1.2948036987
C   -4.5365445123   2.9338401196  -3.1692220726
C    1.5420218417  -0.1876182840   4.5422623001
C   -5.7493592899   3.7644611176  -3.5012277689
C   -2.3197263463  -0.7562895915   2.4220069541
H    3.8000386232  -1.8493124876  -1.6590111079
H   -0.4573110802  -0.8072930499   0.0835905619
H    4.4945469996   1.1736557118   2.1885950040
H    5.8656048980  -0.5272296990  -1.4881844380
H    6.2161483921   0.9765561268   0.4466834087
H   -3.6240496735   3.5282062339  -3.2447805922
H   -4.4439037812   2.0881593315  -3.8531928825
H   -4.1027765027   0.3735533595   2.1861218497
H    2.0327000562  -0.5924436482   5.4224534754
H    1.3252745885   0.8683062682   4.7011835364
H    0.6122173133  -0.7292722526   4.3683073971
H   -5.8442384585   4.6251599459  -2.8385615608
H   -5.6538921328   4.1388319038  -4.5205756823
H   -6.6676340519   3.1790095016  -3.4468708361
H   -1.3496942070  -0.2718609244   2.5299954680
H   -2.1776268091  -1.7169647324   1.9253617255
H   -2.7162307714  -0.9478876952   3.4150906761
H   -0.6774500045   0.6715980160  -3.0424735027
*