! 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    1.1914007869   0.2614548867  -0.6364721746
O    1.8214672776  -1.0402667360   0.0851918304
O    4.1358551079  -0.2536014266  -0.9322080540
O    1.7551785586   1.4388388753  -0.0320030307
O    1.2105116855   0.0551506556  -2.0586709225
O   -2.0294634703   3.4726809754   2.3120136911
O   -6.0959398722   1.2388708329   2.3084967431
O   -0.9774958912  -1.7465958454  -1.0126301376
N   -0.3378521924   0.2043295679  -0.0317062658
N   -2.5036861484  -0.5866806508   0.1815253431
N   -2.2328359095   1.4572495595   1.2559115666
N   -4.2986326220   0.3208784339   1.2424999848
C    2.5703414135  -1.9404378848  -0.6602774789
C    3.8024776285  -1.5296499008  -1.1739211715
C    2.1042081937  -3.2275119583  -0.8240357411
C    4.5719415120  -2.4593485905  -1.8638478228
C    2.8860124823  -4.1510179585  -1.5058760515
C    4.1110020759  -3.7600809871  -2.0225446585
C    5.1181068609   0.3879588596  -1.7426288527
C   -1.2461468658  -0.7769236389  -0.3414517841
C   -3.0242734495   0.4499869592   0.9267493274
C    4.6442788665   0.6266783697  -3.1588471813
C   -2.7759209734   2.4413420063   1.9667131602
C   -4.8260447091   1.3053754734   1.9565960446
C   -4.1031166337   2.4228371085   2.3589904126
C   -0.6667051968   3.5127325476   1.8964201815
C   -6.8651075017   0.1075914393   1.9109881614
H    1.1408944732  -3.5048124356  -0.4176843494
H    5.5334155186  -2.1857920635  -2.2769692996
H    2.5316170485  -5.1639796916  -1.6379394124
H    4.7251216543  -4.4710215690  -2.5594152162
H    6.0587862567  -0.1698682143  -1.7229485901
H    5.3039044582   1.3376530144  -1.2427331415
H   -0.6668351580   0.9904346224   0.5514795326
H   -3.1613030355  -1.3226971792  -0.0410043503
H    4.4882374652  -0.2977076110  -3.7157972304
H    3.7129832652   1.1929433354  -3.1701724281
H    5.3969137646   1.2077640816  -3.6931531336
H   -4.5460723749   3.2211245643   2.9363739602
H   -0.2686644059   4.4463007739   2.2851028148
H   -0.0921271441   2.6855549625   2.3150404476
H   -0.5764835946   3.5188626408   0.8095243858
H   -6.4657772082  -0.8182861612   2.3252524646
H   -7.8618539894   0.2767519639   2.3101529526
H   -6.9241460159   0.0199427307   0.8260053876
*