! 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   -2.4838029806   0.8067091067  -1.0509232394
O    4.6162085632  -0.5604810312  -0.8912820798
O   -2.8584622544   0.5434007203  -2.4210587983
O   -3.0218493501   1.9603569950  -0.3569044665
O    1.2947689531   2.4473806315  -0.0526311611
O   -0.2895553026  -1.0119687704  -1.8269696994
O   -3.2324127945   1.0563586117   2.8996610399
O   -1.1994402953   1.0478566117   1.9679584751
N    3.2186566068   1.1755861433  -0.3387625230
N    1.3634822590   0.3127275082  -1.0088697525
N   -0.8290073192   1.0231632498  -0.9732143752
N    2.3298582105  -0.6274883570  -1.2802148189
C   -2.8164814648  -0.6421523503  -0.0856818335
C    3.4094091974  -0.0713048021  -0.8641504921
C   -2.8021382768  -0.5834958044   1.3090677172
C    1.8849309438   1.4483984375  -0.4156766691
C    0.0408565181   0.0262955579  -1.3163654801
C    4.7709392074  -1.9037956292  -1.3931360597
C   -3.2014521266  -1.7934782017  -0.7533492401
C    6.2301472226  -2.2752475404  -1.2914087920
C    4.2302843745   2.0489481032   0.2124977031
C   -3.1797225788  -1.7111716183   2.0245145840
C   -3.5592997479  -2.9161752056  -0.0226122910
C   -3.5470238840  -2.8742525608   1.3616429332
C   -2.3152864081   0.6077278442   2.0696491862
C    6.7699839196  -2.2824226657   0.1309587322
C   -2.8711298783   2.1587088881   3.7377809671
H   -0.4942647906   1.8396865313  -0.4575459119
H    4.4257737553  -1.9405564365  -2.4287619481
H    4.1484204975  -2.5785985975  -0.7996416765
H   -3.2307816878  -1.8227237070  -1.8331178390
H    6.3216856929  -3.2730217344  -1.7273498394
H    6.8243986800  -1.6106292124  -1.9240003885
H    3.7564072544   2.9781396544   0.5154265813
H    4.6967163510   1.5949641004   1.0843682343
H    4.9888910477   2.2729614840  -0.5342265419
H   -3.1753818721  -1.6908799715   3.1065950242
H   -3.8530217474  -3.8182699710  -0.5414259818
H   -3.8291652682  -3.7471540008   1.9345850651
H    6.7547840623  -1.2893406200   0.5811546704
H    6.1902178247  -2.9481152738   0.7735880266
H    7.8037370996  -2.6291128937   0.1481595577
H   -2.6025672924   3.0321419587   3.1451858289
H   -2.0462279720   1.8988904366   4.3997761233
H   -3.7535876772   2.3825354079   4.3294616089
*