! 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   -2.4293669436   0.7396416019  -1.0440367767
O    4.7426215971  -0.1631649138  -0.9131446080
O   -2.8120096366   0.4168542173  -2.3992523081
O   -3.0362818560   1.8665467223  -0.3630345705
O    1.2449291463   2.6538237576  -0.1260118691
O   -0.1263833138  -0.9282318613  -1.8371771946
O   -3.1127979801   1.0324849328   2.9087144283
O   -1.1004547591   1.1466805728   1.9408562106
N    3.2405614343   1.4909412939  -0.3857737226
N    1.4419149727   0.5171812818  -1.0584296418
N   -0.7936090993   1.0795762873  -1.0087880325
N    2.4622275782  -0.3689166812  -1.3116500119
C   -2.6319802382  -0.7062881278  -0.0395203781
C    3.5059867483   0.2513790416  -0.8953541499
C   -2.5896030871  -0.6134430269   1.3525006723
C    1.8935054585   1.6868898093  -0.4747300062
C    0.1384173466   0.1383399532  -1.3471966207
C    4.9920980090  -1.5063888144  -1.3778857030
C   -2.9417749865  -1.8996398833  -0.6714999047
C    4.6829254437  -2.5464204908  -0.3209764527
C    4.1963840165   2.4285763879   0.1596355295
C   -2.8616840127  -1.7493429366   2.1017045223
C   -3.1949978369  -3.0285786886   0.0926438846
C   -3.1534696702  -2.9527413850   1.4744019897
C   -2.1789930943   0.6293181952   2.0746930831
C    5.0247598849  -3.9395334833  -0.8288871967
C   -2.8191978393   2.1803445671   3.7120958160
H   -0.5100150202   1.9247606235  -0.5093071996
H    6.0523187983  -1.5094202001  -1.6267264113
H    4.4286016167  -1.6851008449  -2.2965303226
H   -2.9947712518  -1.9573520842  -1.7489668670
H    5.2584961605  -2.3269902464   0.5814090473
H    3.6262275617  -2.5076452375  -0.0489660241
H    4.9364687412   2.6989419921  -0.5900048361
H    3.6644423832   3.3257777402   0.4622235803
H    4.6934147857   2.0069238998   1.0304711029
H   -2.8327609433  -1.7029558873   3.1822585906
H   -3.4313631916  -3.9624233144  -0.3983080383
H   -3.3527320892  -3.8310458025   2.0732275020
H    6.0800617099  -4.0254200326  -1.0938773183
H    4.8170153925  -4.6888189805  -0.0651926324
H    4.4377296686  -4.2004042079  -1.7111616375
H   -3.7063718693   2.3556722056   4.3131808878
H   -2.6232167530   3.0551078068   3.0927549863
H   -1.9673547513   1.9977957497   4.3665153097
*