! 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    1.7887363297   0.6624307281   1.3253590354
O    1.9941762605   0.7352314295   2.7555339177
O    1.8327420128   1.8746836003   0.5273121562
O    1.3232065665   0.1069574950  -1.7833128862
O    3.2302685040   1.0115658211  -2.5187354188
O   -2.9409597359   2.3415672317  -0.9021216204
O    0.5458875303  -1.9314597631   2.1156151158
N    0.2824486326   0.0387556368   1.0165170363
N   -1.4392042458  -1.5070477881   1.1228729385
N   -3.5634745275  -1.3811926724   0.3252969898
N   -2.1088883040   0.4485555455   0.0607445031
N   -4.3188869163   0.6141999553  -0.7177019170
N   -5.6799047510  -1.2037954030  -0.5184868051
C    2.9519207617  -0.5033684140   0.6642962428
C    3.2898874134  -0.5017634302  -0.6903354845
C    3.6172746569  -1.3208743829   1.5653076580
C    4.3180634308  -1.3311491500  -1.1185751817
C    4.6193563972  -2.1653155565   1.1135089644
C    4.9713191183  -2.1670348535  -0.2253651645
C    2.6230690217   0.3175893365  -1.7463100336
C   -0.1456201094  -1.1746105325   1.4720345258
C   -2.4038608921  -0.7799411068   0.4726447837
C   -4.4950202549  -0.6486961352  -0.3000887280
C   -3.1217916591   1.1016401997  -0.5030919916
C   -1.6986519140   3.0157931392  -0.6485286388
C    0.5796282270   0.7830018105  -2.7990515541
C   -1.5605039266   3.4848459435   0.7805613543
C   -6.0398882199  -2.5401091505  -0.1132046080
H    3.3713382337  -1.3003758852   2.6167196364
H   -0.3860085367   0.6046783207   0.4723874985
H    4.6021618669  -1.3353598065  -2.1624817640
H    5.1303241608  -2.8093273457   1.8157697723
H    5.7610934836  -2.8148698085  -0.5805604751
H   -0.8568607253   2.3884033824  -0.9443415437
H   -1.7180226235   3.8676007159  -1.3260246177
H   -6.3732836078  -0.6271241760  -0.9663201798
H   -0.4578409162   0.4997550666  -2.6471140438
H    0.6848462973   1.8649434098  -2.7235181337
H    0.8919772380   0.4626742966  -3.7930138014
H   -0.6396085953   4.0619537904   0.8702626724
H   -2.3880812289   4.1348848628   1.0650907984
H   -1.5065180459   2.6638676531   1.4945183774
H   -7.0172692233  -2.7668364063  -0.5295130268
H   -6.0990780563  -2.6383875826   0.9716336573
H   -5.3310875172  -3.2778721784  -0.4866312123
H   -1.7316152437  -2.4247855147   1.4333851924
*