! 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    0.0640261928  -2.8274694117  -0.0516129586
O   -0.5290325603  -3.2639029019  -1.3138690062
O   -1.2706726764  -2.0400596367   0.6337498220
O   -2.7455397932   1.3000484342   0.6641425415
O    2.7127116302  -1.9592717674   0.9114339654
O   -0.4547087069   1.8101273355  -2.9986132149
O    3.4529236018   4.1152884652  -2.0292249226
N   -3.9737989206  -0.6006457907   0.7610591351
N    0.9292881840  -1.4364631262  -0.3991338038
N   -0.1161705708  -1.8020204924   2.5931579813
N    2.7090507040   0.0300915303  -0.1559277238
N    1.0928088815   0.9037884871  -1.5833646004
N    3.0796133370   2.0712062341  -1.0849461689
C   -1.0948817583  -1.4044422547   1.8163624111
C   -1.9641066918  -0.3570566187   2.1157565942
C   -2.9401888399   0.1762404057   1.1131335898
C   -1.7571644872   0.2949854908   3.3206008409
C   -0.7419624807  -0.1289704378   4.1668680766
C    0.0582590574  -1.1772546776   3.7534748181
C   -4.2718080130  -1.8883885537   1.3468994698
C   -4.8678241157  -0.1935175477  -0.3010753985
C    2.1470667432  -1.1846218100   0.1721045721
C    2.2618965797   1.0398953010  -0.9802625425
C    0.7049159242   1.8988918789  -2.3747056017
C    2.6817004499   3.0546475231  -1.8789212272
C    1.4769549968   3.0304773035  -2.5725024032
C   -1.2870084842   0.6796397859  -2.7580315577
C    4.6911975074   4.1734007843  -1.3279823589
H   -2.3866265843   1.1310412949   3.5973327859
H    0.5482507828  -0.7247169506  -1.0420738321
H    0.8748503754  -1.5308319814   4.3707839666
H   -4.0351072146  -2.7058141400   0.6636850560
H   -3.7346182272  -2.0432336876   2.2786138654
H   -5.3368344524  -1.9389746102   1.5771540768
H   -4.5763434925   0.7711678792  -0.7029413530
H   -5.8916162313  -0.1200751129   0.0697110173
H   -4.8507616218  -0.9273766640  -1.1095529390
H    3.6150491102   0.1945796498   0.2628676452
H    1.1630280574   3.8393389591  -3.2159685746
H   -2.1728727803   0.8308553661  -3.3693110132
H   -1.5893638318   0.6222949411  -1.7114045359
H   -0.8087683155  -0.2528298085  -3.0616985832
H    5.1451374768   5.1186020806  -1.6143770521
H    5.3555509881   3.3566760611  -1.6106769312
H    4.5446156899   4.1594865227  -0.2477371190
H   -0.5659647988   0.3551891742   5.1165951129
*