! 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   -1.8312690649   0.6990666043   1.5582950942
O   -1.6199351593  -0.4971832999   2.3411981399
O   -2.3907826653   1.8758902914   2.1795270735
O   -1.0716925416   2.7546355128  -0.3888123314
O    5.4709530089   1.3520083647  -1.5199343571
O    3.3225861150  -1.2259240201   1.6861054804
N   -3.8792670607   0.9773846298  -0.2811294142
N   -0.3454326580   1.0482937047   0.9185559474
N   -4.4621832013   0.3662354242  -1.2955859063
N   -1.9459838999  -3.0957509206  -1.1744586298
N   -0.4881114446  -1.8394130425  -0.1115748124
N   -0.8099830282  -3.7037409634  -0.9711312554
N    1.0931591291   2.1367569891  -0.5422578371
N    0.0691234223  -2.9817031610  -0.3415169914
N    3.2787681538   1.7501065949  -1.0266630555
N    2.1881492181   0.4298465320   0.5948170094
C   -2.8111439314   0.2784405911   0.1610297978
C   -2.7041688914  -0.8547322450  -0.6300484981
C   -3.7741687719  -0.7336503563  -1.5235590833
C   -1.7252373986  -1.9180142202  -0.6224483081
C   -4.4386938015   2.2322959536   0.1858641290
C   -0.1718871190   2.0298258116  -0.0207703474
C    2.2325413889   1.3969283813  -0.3037998472
C   -0.5543751749  -5.0603216017  -1.3964581740
C    4.3879444947   1.0528531162  -0.8264275917
C    3.3088835180  -0.2575718438   0.7904345883
C    4.4726963680   0.0096260715   0.0883650589
C    5.4124200722   2.4201727855  -2.4607415797
C    2.1466366026  -1.4795588758   2.4523347732
H   -4.0504966196  -1.4044534448  -2.3219320065
H    0.4261391170   0.3834040581   1.0733605382
H   -3.6821729946   3.0096578884   0.2028318773
H   -4.8781199797   2.1205157639   1.1736583688
H   -5.2165445195   2.5063578048  -0.5189660702
H   -0.6846061684  -5.1356372921  -2.4729349033
H   -1.2415661398  -5.7371841904  -0.8948536837
H    0.4670022001  -5.3124775820  -1.1318355481
H    5.3831575090  -0.5501344305   0.2457308650
H    4.6811649483   2.2281867121  -3.2461739832
H    6.4041313841   2.4760704605  -2.9021129474
H    5.1807535429   3.3706789779  -1.9796792882
H    2.4079580833  -2.2886947875   3.1294140398
H    1.3161495781  -1.7989167862   1.8234793822
H    1.8525550582  -0.6089777593   3.0399166275
H    1.1940299087   2.8597657770  -1.2427994496
*