! 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   -2.2133806105  -1.4879414009  -0.2120053131
O   -1.7372048267   0.9655917532   1.2915821660
O   -1.9608583510  -1.9492558605   1.1393196230
O   -2.7554136436  -2.4134309853  -1.1848512251
O    0.9774810430   1.8479352151   1.6258285993
O   -1.3679716692  -0.2121283926  -2.7732432276
O    2.9966453959  -1.5721542718   1.5308664369
O    5.2704441904   0.3728861988  -1.8225084752
N   -0.7231415095  -0.9542869257  -0.7259979951
N    0.8223356563  -0.1002083568  -2.2339605132
N    3.0781441159   0.1381769817  -2.0393034771
N    1.8546108796  -0.8620808182  -0.2996970082
N    4.1793100815  -0.6184678706  -0.0915462502
C   -3.2262262981  -0.0490056487  -0.1955018384
C   -2.8873905682   1.0405945599   0.6211977699
C   -4.3853349581  -0.0467467468  -0.9579485130
C   -3.7587156950   2.1269345471   0.6627543865
C   -1.3452388171   2.0599620677   2.1103324724
C   -5.2396772510   1.0406197094  -0.9093745082
C   -4.9197311996   2.1161369488  -0.0952048469
C    0.0302826639   1.8007130504   2.6596390673
C   -0.4978970075  -0.4202251416  -1.9594372380
C    1.9544182740  -0.2844221357  -1.4933497548
C    2.2956355772   1.9016731109   2.1064684420
C    2.9948462958  -1.0075195964   0.3493034683
C    4.1546999779  -0.0550678368  -1.2863057626
C    1.7581573742  -2.0243290373   2.0809594626
C    6.4868678513   0.2267276128  -1.0899007896
H   -4.6232261163  -0.8927226912  -1.5871669525
H   -3.5478484873   2.9871290660   1.2819192348
H    0.0756798145  -1.0611652990  -0.0900906619
H   -2.0414130714   2.1753317495   2.9467849717
H   -1.3426371192   2.9910401852   1.5347577664
H   -6.1446027714   1.0449345904  -1.5003674415
H   -5.5810320007   2.9710742107  -0.0451313597
H    0.2212114207   2.5800212355   3.4105235855
H    0.0572311190   0.8390289127   3.1912117264
H    0.9653034496   0.3317143493  -3.1383970982
H    2.9678686912   1.9637475441   1.2506571869
H    2.4686661447   2.7871088923   2.7313463211
H    2.5683193447   1.0223306250   2.7018708339
H    1.3098770789  -2.8040502878   1.4653013467
H    1.0519411057  -1.2039614912   2.2120124546
H    2.0044340853  -2.4374062683   3.0549395968
H    6.4512340200   0.7661230914  -0.1437088033
H    7.2600830681   0.6570601861  -1.7203741879
H    6.7163363664  -0.8214025127  -0.9002927861
*