! 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   -2.0520440394   2.1878208396   0.6579174954
O   -2.3407700878  -1.4166797101  -0.2313232817
O   -3.0778160319   2.3583417174   1.6515695205
O   -1.3692042267   3.3116546350   0.0632200201
O   -1.9966761137  -0.0857652436   2.6922985573
O    2.8802817722   1.0406920376  -1.0645899098
O    4.1717766834  -2.6007686608   1.5103941595
N   -2.7158781521   1.2982224608  -0.5661798993
N   -0.8085906393   1.2730487518   1.2878472387
N    0.1607781982  -0.5857003890   2.2768313389
N    1.5348200067   0.2861168115   0.6187363740
N    2.1743011488  -1.5771833098   1.9152648991
C   -0.3015539806  -2.3389371699  -0.9600578424
C   -0.7370698458  -3.7789993725  -1.1799562370
C   -0.2609683892  -3.3501556091   0.1521388783
C   -1.3695333188  -1.3164843799  -0.9620123255
C   -1.2481758980  -0.1786295796  -1.9142086102
C   -1.9166407144   1.0419037030  -1.7107195807
C   -0.4910836593  -0.3343943656  -3.0771128411
C   -1.7964083627   2.0625090001  -2.6451231908
C   -0.3787539660   0.6844276836  -4.0065520241
C   -1.0290648921   1.8885088213  -3.7850776250
C   -0.9708800896   0.1878176348   2.1159226514
C    1.3429245670  -0.6109240611   1.5721936026
C    2.6581283428   0.1843276880  -0.0854575812
C    3.2964842912  -1.6580547390   1.2160349607
C    3.6019108454  -0.7966445952   0.1669813263
C    1.9185023703   2.0608218712  -1.3217896486
C    3.8859581952  -3.4958773961   2.5819043285
H    0.6472328878  -2.0613330023  -1.3986539550
H   -1.7963764262  -3.9549806545  -1.3163993343
H   -0.0909433627  -4.3849351703  -1.8010189624
H    0.7243760830  -3.6639008097   0.4687022748
H   -0.9850629642  -3.2486014070   0.9496211897
H    0.0053797098  -1.2745980399  -3.2740922197
H   -2.3269313505   2.9908108554  -2.4869388847
H   -3.2146390953   0.4836197251  -0.2133573224
H    0.2090540772   0.5350748390  -4.9019473999
H   -0.9535597251   2.6915255342  -4.5059356413
H    0.0536744797  -1.3324861150   2.9509194345
H    4.5141501983  -0.8817490922  -0.4049954498
H    1.8495794470   2.7639846131  -0.4908112524
H    0.9349597375   1.6445575308  -1.5361407818
H    2.2757097303   2.5890198064  -2.2016855236
H    2.9832794889  -4.0776968453   2.3939855183
H    3.7817128437  -2.9700436045   3.5309724219
H    4.7383987564  -4.1677659911   2.6372577222
H    0.1018989619   1.3444300057   0.8103617725
*