! 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   -1.6707021525   2.0283599852   0.9908305038
O   -1.1285588113   1.9944302755   2.3288526368
O   -2.3566118303   3.2095788096   0.5252785354
O   -1.6103634311   1.6920174580  -1.9192237308
O    3.4944539627   0.2484701711   1.4403329912
O    4.0597082640  -1.8895655912  -2.6378201457
N   -4.0291219207   0.7032447307   0.4328369569
N   -0.3915469413   1.6770920708  -0.0033762633
N   -4.5451092243  -0.4998820638   0.2596674598
N   -0.7657049522  -2.5088744774   0.4757410161
N   -0.1023558435  -0.8545752951   1.7630253869
N    0.4408393787  -2.6843197691   0.9415683479
N    0.4898916818   0.8684764979  -1.9990180690
N    0.8569778886  -1.7174234564   1.7039381713
N    1.9987525002   0.5939938772  -0.2534196060
N    2.2918895393  -0.4790802641  -2.3333496630
C   -2.7170597875   0.6334775213   0.7407546372
C   -2.3723638132  -0.7094788034   0.7686381141
C   -3.5681129202  -1.3622662662   0.4491120797
C   -1.0949792271  -1.3455681142   1.0062966061
C   -4.8902442882   1.8585722135   0.2612992579
C   -0.5733717229   1.4433954496  -1.3463529694
C    1.6492938134   0.3121633138  -1.4959744593
C    1.2683071425  -3.8155582431   0.5918525649
C    3.0926639702  -0.0038640208   0.2120277753
C    3.3785313663  -1.0716152887  -1.8574142307
C    3.8368870841  -0.8826186806  -0.5589202213
C    2.7812390293   1.1976264091   2.2302651687
C    3.5933512924  -2.1250267695  -3.9638407496
H   -3.7419227309  -2.4236122073   0.3657361790
H    0.5061719098   1.3992612624   0.4186873965
H   -4.8688838598   2.4963849694   1.1400222999
H   -5.8971073168   1.4783318327   0.1264022294
H   -4.6033268471   2.4291465777  -0.6178240058
H    0.7244521139  -4.7366606234   0.7813586672
H    2.1634338358  -3.7849972766   1.2038268366
H    1.5391674770  -3.7626260476  -0.4601949056
H    4.7227634141  -1.3724744152  -0.1818464773
H    2.7700738178   2.1825736168   1.7619725453
H    3.3230865571   1.2605929596   3.1702860865
H    1.7604550540   0.8748319255   2.4345802581
H    4.2966321760  -2.8293759052  -4.4003127801
H    3.5850550794  -1.2116714620  -4.5586982358
H    2.5958684097  -2.5651463960  -3.9685713944
H    0.3094031798   0.6630654074  -2.9734416004
*