! 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    1.8422367542   1.8258553601  -0.5757088652
O    2.7441938300   0.5167903156  -0.3024919774
O    1.1950847935  -1.6220133304  -0.1624315325
O    2.1292495562   2.6637419078   0.5562673264
O    2.0434622031   2.2659304938  -1.9270375695
O   -1.6048629010   1.7265382593   3.5500265426
O   -5.2225195144  -0.6870333747   1.9268435444
O   -0.0866662963   0.3407768445  -2.3859096608
N    0.2916332526   1.3283788557  -0.3576615440
N   -1.6664535897   0.1703467845  -0.7867284659
N   -1.6102848312   0.9695679125   1.3956083156
N   -3.4462243964  -0.2524460625   0.5633635876
C    2.8736941632  -0.4626948035  -1.2807383354
C    2.0766902908  -1.6061846643  -1.1725205089
C    3.8105172750  -0.3152433771  -2.2815749711
C    2.2452638928  -2.6088703781  -2.1221701877
C    3.9704863574  -1.3242495725  -3.2213098580
C    3.1839054726  -2.4608607541  -3.1353259032
C    0.3941347003  -2.7788980542   0.0614684383
C   -0.4462701841   0.5959382097  -1.2628031837
C   -2.2593984335   0.3118281896   0.4495454238
C    1.1536368037  -3.9030957337   0.7313425621
C   -2.2128240068   1.0771341553   2.5765380072
C   -4.0354661154  -0.1406367560   1.7455417185
C   -3.4603327466   0.5288392153   2.8201474101
C   -0.3207908365   2.2958898969   3.3058587675
C   -5.8273128448  -1.3951943926   0.8481180994
H    4.4203778869   0.5778023442  -2.3210238039
H    1.6522823583  -3.5122932094  -2.0896981731
H    4.7036520873  -1.2185423880  -4.0088472689
H    3.2966084900  -3.2543195100  -3.8623391288
H   -0.0771271673  -3.1075363831  -0.8693674385
H   -0.4049369802  -2.4395031637   0.7189988891
H   -0.1085535000   1.4164572306   0.5925215263
H   -2.2148476822  -0.3439939896  -1.4639571175
H    1.5776473712  -3.5761384179   1.6812328766
H    0.4636702350  -4.7220299285   0.9388500843
H    1.9607071867  -4.3018488289   0.1165930974
H   -3.9512833750   0.6132144260   3.7786407272
H    0.4185265867   1.5322469296   3.0606253998
H   -0.3569964246   3.0491918071   2.5181966159
H   -0.0304208447   2.7759281561   4.2365195235
H   -6.0018226249  -0.7492891116  -0.0123451134
H   -5.2255469134  -2.2502792922   0.5395006879
H   -6.7816567575  -1.7491022696   1.2292482751
*