! 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    1.3003169787  -1.8478581111   0.8805074435
O    0.8837577162  -1.5370711306   2.2281374286
O    1.6870332002  -3.1960534076   0.5386911739
O    2.2918668076   2.5903884414   1.7708740806
O    0.5476591190   1.2589397437   1.3144352312
O    1.1085426825  -1.7566689162  -2.0439447418
O   -4.9405330956   1.1634408773  -3.0106940251
O   -3.6519627918   0.4773609178   1.3941842171
N    3.7733548845  -1.1472065849  -0.1377033374
N    0.0451848147  -1.3631110389  -0.0782828083
N    4.6171727287  -0.1325698964  -0.2450165723
N   -0.9537517759  -0.8405154189  -2.1055231405
N   -2.9461740501   0.1516909598  -2.5572960037
N   -2.2917583361  -0.1898702951  -0.3172908864
C    2.6219664349  -0.7658251028   0.4454244594
C    2.7387299958   0.5854227070   0.7374958748
C    4.0182510619   0.9160863184   0.2791630261
C    4.1970490671  -2.4453285291  -0.6321283606
C    1.7317849212   1.4870219398   1.3060025314
C    0.1345973186  -1.3527665455  -1.4453755579
C    1.4411221025   3.6050802023   2.3346023483
C   -2.1139976274  -0.2701595771  -1.6244695425
C    1.0315948113   3.2836927943   3.7532021889
C   -4.0657312883   0.7172154673  -2.1286281353
C   -3.4203069660   0.3771033276   0.0995764690
C   -4.3710126455   0.8667002834  -0.7807378564
C   -4.6583257911   1.0085083378  -4.3987069822
C   -2.6870270008  -0.0281981599   2.3146728439
H    4.5098327151   1.8759648879   0.2964076149
H   -0.7536966264  -0.8781957668   0.3560059205
H    3.4724574618  -2.8473617153  -1.3320008483
H    4.3499238405  -3.1431149510   0.1868573250
H    5.1397499080  -2.2873675947  -1.1447901331
H    0.5726942673   3.7644223458   1.6936735173
H    2.0472692619   4.5090273837   2.3065186351
H    0.3804242792   2.4119784428   3.8107886087
H    1.9005918586   3.1124794166   4.3890822732
H    0.4839975547   4.1337526173   4.1630893549
H   -5.2871340052   1.3285560872  -0.4421355197
H   -3.7498951218   1.5367827355  -4.6888674549
H   -4.5669646532  -0.0415675757  -4.6772448985
H   -5.5067542880   1.4438919745  -4.9202318300
H   -3.1093073362   0.1385286592   3.3022740272
H   -2.5216276230  -1.0978807113   2.1800665374
H   -1.7411387611   0.5074419580   2.2387411706
H   -0.8709614704  -0.8519582246  -3.1138763878
*