! 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    2.3562629765   1.6983598758  -0.1415952797
O    2.8868098825   0.1840835680  -0.3673131006
O    0.9521637268  -1.5838070951   0.0266605324
O    2.7646341495   1.9978206209   1.2028300357
O    2.7544338900   2.5052641468  -1.2593183541
O   -1.1810962959   0.4884085399   3.6745138034
O   -4.8113326532  -1.1049241649   1.2608426056
O    0.2011399352   1.7048710848  -2.3333657297
N    0.7220836902   1.5387421678  -0.1030460433
N   -1.3667416084   0.9447611250  -0.9060508774
N   -1.2494505255   0.7276512391   1.4048653871
N   -3.0923501564  -0.0725819665   0.1727408706
C    2.3952771181  -0.5109891313  -1.4650910893
C    1.3654743052  -1.4317922325  -1.2396998342
C    2.9266402248  -0.3036043691  -2.7216103352
C    0.8481313655  -2.1130908964  -2.3382106383
C    2.4167745091  -1.0065471716  -3.8033111071
C    1.3726536017  -1.8949816853  -3.6052083209
C    0.0800838342  -2.6690147888   0.3320182565
C   -0.1098453002   1.4256738141  -1.2028819717
C   -1.9192735857   0.5208583921   0.2832661008
C    0.0631085576  -2.8630465345   1.8267335121
C   -1.8172130053   0.3099250857   2.5326132910
C   -3.6459733890  -0.4889863990   1.3034542925
C   -3.0507487941  -0.3174413254   2.5488900899
C    0.1044563013   1.1054666869   3.6630044051
C   -5.4182770901  -1.3463103955  -0.0058525639
H    3.7397661731   0.3976412008  -2.8532572561
H    0.0345966860  -2.8156789933  -2.2210467828
H    2.8290941017  -0.8516259708  -4.7907558207
H    0.9553648781  -2.4362377391  -4.4441075105
H    0.4337835053  -3.5837557918  -0.1533374195
H   -0.9266471630  -2.4638885113  -0.0473780617
H    0.3003595531   1.2722481698   0.8051662903
H   -1.9613196133   0.8274265113  -1.7164517323
H   -0.6320105581  -3.6654823916   2.0740055613
H    1.0471610962  -3.1432880193   2.2027240349
H   -0.2653791432  -1.9699252923   2.3567084114
H   -3.5098609405  -0.6647895675   3.4627341715
H    0.0650008692   2.1157597954   3.2548949776
H    0.4137413093   1.1577589213   4.7034216307
H    0.8345235203   0.5097295243   3.1127587605
H   -6.3424591207  -1.8761262974   0.2093065595
H   -5.6496805921  -0.4178557069  -0.5277975555
H   -4.7881854530  -1.9685546456  -0.6417531378
*