! 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   -2.0143508256   0.8411625561  -1.3078677647
O   -2.6455374684   2.0654548418  -1.7391869622
O   -1.9047391778  -0.2683901919  -2.2265479959
O   -1.0340919263   2.7083032147   0.7220260553
O    5.5458617149   1.1069575981   1.1129520305
O    3.0781005527  -1.0500151096  -2.1737436066
N   -3.8296435975   0.9149536630   0.7764600426
N   -0.4621903354   1.1464285513  -0.8209335389
N   -4.2766110088   0.2126981992   1.8006912663
N   -1.6909383155  -3.1364458081   1.1801203661
N   -0.4765854916  -1.8138633974  -0.0870787199
N   -0.5925602570  -3.7043575146   0.7659585247
N    1.1303263334   2.0865573071   0.5832953594
N    0.1431495311  -2.9420681071   0.0123272900
N    3.3357158385   1.6052201794   0.8430509650
N    2.0838926284   0.4986155190  -0.8208345513
C   -2.8125934636   0.2792683791   0.1550264664
C   -2.5934634342  -0.9092051148   0.8349309692
C   -3.5501929902  -0.8845523737   1.8557993334
C   -1.6023611162  -1.9406769855   0.6296698274
C   -4.4546569663   2.1916056989   0.4876435777
C   -0.1832633210   2.0280360210   0.1896003497
C    2.2262638000   1.3566993246   0.1730871521
C   -0.2325830242  -5.0623784955   1.0996465097
C    4.4042157689   0.9108177016   0.4793122068
C    3.1642396202  -0.1874948821  -1.1795138712
C    4.3864889841  -0.0250983366  -0.5482553333
C    5.5913749497   2.0633114267   2.1675421094
C    1.8403839081  -1.1840332444  -2.8700321896
H   -3.7192112217  -1.6208068605   2.6258909709
H    0.2855065841   0.5062898702  -1.1251214804
H   -5.0044174032   2.1549223263  -0.4491413386
H   -3.7146547793   2.9838764753   0.4511279968
H   -5.1479374498   2.3884940260   1.2982966144
H   -0.1961324915  -5.1745028691   2.1797841016
H    0.7444719089  -5.2685683631   0.6759854040
H   -0.9655590987  -5.7490245489   0.6835335352
H    5.2648653676  -0.5828900111  -0.8387067723
H    6.6113738166   2.0382430899   2.5422416131
H    4.9064469519   1.8080693771   2.9763587606
H    5.3655385232   3.0685915755   1.8109745630
H    1.5307445931  -0.2428766438  -3.3260862269
H    1.0495502852  -1.5575253829  -2.2203092062
H    2.0245109283  -1.9117280425  -3.6561628927
H    1.3090625775   2.7313163109   1.3420782042
*