! 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   -2.2278072028  -1.5439715679  -0.0790838955
O   -1.6210577022   1.1722165675  -0.9861993872
O   -2.8242409841  -2.6431730799   0.6501115586
O   -2.0301272158  -1.6700444320  -1.5095968882
O    1.1053715757   1.9202818828  -1.7188368133
O   -1.2723797571  -0.9384927021   2.6781196728
O    2.9105247873  -1.1757000596  -1.9930116078
O    5.2909107098   0.3095525742   1.4445653192
N   -0.6938545257  -1.2557700052   0.5042428968
N    0.8861886788  -0.6354254089   2.0881958942
N    3.0966842590  -0.1512993521   1.8243364813
N    1.8463921600  -0.9373184578  -0.0005399467
N    4.1222049925  -0.4336339584  -0.2843979008
C   -3.1181470958  -0.0754976813   0.3109777219
C   -2.7171646980   1.1579852797  -0.2244294471
C   -4.2287256061  -0.1786005939   1.1363312235
C   -3.4740667535   2.2853340336   0.0899836003
C   -1.2387552252   2.3979226438  -1.5985299592
C   -4.9738716070   0.9482243702   1.4342399439
C   -4.5884575199   2.1710591702   0.9069550795
C   -0.0426670200   2.1811164617  -2.4840649628
C   -0.4332117204  -0.9548213409   1.8075330964
C    1.9741450764  -0.5757887659   1.2665080864
C    2.2882087600   2.0886555183  -2.4608032993
C    2.9501939255  -0.8430539736  -0.7274677767
C    4.1300978685  -0.1032910105   0.9988215105
C    1.6703171542  -1.6011847402  -2.5582870296
C    5.4064814234   0.7077980072   2.8104000589
H   -4.5123543395  -1.1379057397   1.5455191152
H   -3.2062595758   3.2604825262  -0.2909560278
H    0.0836249408  -1.2118148342  -0.1666275065
H   -1.0076764235   3.1512409467  -0.8383000539
H   -2.0551273767   2.7783086736  -2.2199820657
H   -5.8408204886   0.8708001048   2.0749953853
H   -5.1587455320   3.0618801592   1.1351925851
H   -0.2410679771   1.3770084341  -3.2060993946
H    0.0760614250   3.1046996832  -3.0675057066
H    1.0581337692  -0.3785019398   3.0520223791
H    3.1354725628   1.9114867300  -1.7988367336
H    2.3595349894   1.3986645899  -3.3097782060
H    2.3790824784   3.1090647645  -2.8542588630
H    1.8692473717  -1.7595531588  -3.6145737382
H    0.8971653576  -0.8404327007  -2.4519389667
H    1.3310108039  -2.5382027228  -2.1159840138
H    5.1916132894  -0.1179300947   3.4879932009
H    4.7487754596   1.5456732613   3.0400881351
H    6.4402263407   1.0173550327   2.9369718164
*