! 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    0.6020349578  -0.4664824521  -1.6155731836
O    0.9137049481   0.9457644143  -1.4728793555
O    0.3023062961  -0.9912046025  -2.9318081005
O    3.5472702642   2.2922791890  -0.0276202658
O    2.6859136289   0.5642770248   1.0805166352
O   -1.0223524303  -2.8991526885  -0.9723945990
O   -5.8260531492  -0.2225367788   3.0207194162
O   -2.3658314694   2.5923533831   1.7324957519
N   -0.6910119534  -0.6828608801  -0.5911317201
N   -2.4800768777  -1.8027668091   0.3602760863
N   -4.1517349952  -1.0188675334   1.6914132120
N   -2.4061700241   0.4203884638   1.0338714805
C    1.9184909561  -1.4526875498  -0.8841734605
C    3.2327907944  -0.9798020378  -1.4255153317
C    3.8646823723   0.1869824574  -0.9715285040
C    3.8105722857  -1.6984441633  -2.4655059966
C    5.0679731601   0.5836994240  -1.5486519227
C    5.0144913351  -1.3024163449  -3.0277272423
C    5.6477273111  -0.1618268653  -2.5629104743
C    3.2897812607   1.0060585388   0.1335421994
C   -1.3662955101  -1.8622154146  -0.4473250382
C   -3.0290922141  -0.7458066006   1.0543229579
C   -4.6997169506  -0.0169310727   2.3648826393
C   -2.9618886411   1.4148513815   1.7179022158
C   -4.1442547834   1.2569373656   2.4197630399
C    3.0771245572   3.1834035632   0.9818650884
C   -6.4132749822  -1.5198640463   2.9892168305
C   -1.1307345843   2.7482740781   1.0374600317
H    1.7212773346  -2.4868478463  -1.1627840224
H    1.8381708234  -1.3560120209   0.1959122826
H    3.3128494679  -2.5866282521  -2.8338925722
H   -1.0420563408   0.1323295934  -0.0657440042
H    5.5691492343   1.4756132156  -1.1989373677
H    5.4514234580  -1.8837753125  -3.8287917860
H    6.5892039748   0.1550629931  -2.9904418442
H   -2.9791071595  -2.6781503800   0.4503168982
H   -4.6003355539   2.0645027574   2.9740742418
H    3.4867615251   2.9371585916   1.9614841192
H    3.4158707781   4.1728212239   0.6881184501
H    1.9880105983   3.1795830621   1.0350880555
H   -7.3213673677  -1.4448569162   3.5814920607
H   -6.6713185175  -1.8227307689   1.9742949536
H   -5.7578596467  -2.2701895120   3.4319519880
H   -0.8270851341   3.7774264478   1.2108722935
H   -0.3630758714   2.0781069412   1.4282460443
H   -1.2475686532   2.5939236521  -0.0360239250
*