! 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   -2.2867792460  -1.5052352164  -0.5293404627
O   -1.5071962331   1.3037346900  -0.6087043260
O   -2.9556980239  -2.7268702248  -0.1367756015
O   -2.0158318250  -1.2632012515  -1.9328815853
O    1.1788243847   3.5661982942  -1.4536717529
O   -1.4628990385  -1.6688505549   2.3246869874
O    2.9850392122  -0.8185851500  -2.0341599475
O    5.1462874795  -0.4937909016   1.8920899317
N   -0.7751422795  -1.4501452530   0.1723942990
N    0.7351874076  -1.3316257113   1.9353812203
N    2.9736380657  -0.9218536908   1.9237743380
N    1.8035643236  -1.0652644526  -0.1095838789
N    4.1132166914  -0.6477559242  -0.1267806210
C   -3.1542089790  -0.1483336789   0.1849420842
C   -2.6648380560   1.1574603474   0.0384774932
C   -4.3375803393  -0.4016789213   0.8630357201
C   -3.3966895285   2.2043358758   0.5919152691
C   -0.9174154121   2.5924719745  -0.7041148248
C   -5.0618786097   0.6484945505   1.3989140984
C   -4.5841750723   1.9426902536   1.2584350214
C    0.4115801345   2.3943279159  -1.4195291426
C   -0.5750788744  -1.5026274893   1.5204213960
C    1.8742909656  -1.0988481268   1.2188411416
C    0.7319406857   4.5351065241  -2.3741545617
C    2.9528958445  -0.8479579035  -0.7257685879
C    4.0578781488  -0.6911813842   1.1922745250
C    1.7864919629  -1.0900458614  -2.7628545890
C    6.3661830239  -0.2124875088   1.2052787516
H   -4.6927325694  -1.4162986108   0.9753585185
H   -3.0542749727   3.2264871198   0.5093725623
H    0.0343632087  -1.2681121043  -0.4322933588
H   -0.7450195615   3.0142881005   0.2912104177
H   -1.5761403072   3.2671812649  -1.2594753172
H   -5.9859296455   0.4552020460   1.9251200562
H   -5.1396173135   2.7713370925   1.6775114920
H    0.9970747271   1.6533238854  -0.8703054746
H    0.2324396374   2.0034297005  -2.4309175763
H    0.8588410684  -1.3541006785   2.9400300290
H    0.6010919270   4.1172130904  -3.3791154208
H   -0.2097275344   5.0081239734  -2.0764848531
H    1.4931755087   5.3132284149  -2.4264100171
H    1.4023252080  -2.0860093329  -2.5432387193
H    2.0633795911  -1.0378707829  -3.8118054361
H    1.0156136317  -0.3447394218  -2.5657371571
H    6.6663218713  -1.0433577808   0.5678162839
H    7.1108037296  -0.0664029151   1.9827616079
H    6.2869021596   0.6938368399   0.6058730025
*