! 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    1.3165987413  -1.7239975548  -0.5874535200
O    0.8250793357  -1.2633190399  -1.8751857073
O    1.4403324095  -3.1446939933  -0.3292350520
O    2.1349199923   0.9739285726  -3.8191054006
O    3.6080609576  -0.5143842201  -3.0550798002
O    1.1774463446  -1.8160787918   2.4117850653
O   -3.5376545762   0.6498632212  -0.9212335959
O   -5.1749175468   0.3409168546   3.4108049984
N    0.2496254677  -1.0303490520   0.4909998110
N   -0.8911518360  -0.9201057752   2.5087032880
N   -2.1990073751  -0.1172566962   0.7620780161
N   -3.0250034824  -0.2797464248   2.9641489073
C    2.8913583339  -0.9517824182  -0.2199601556
C    2.8378631510   0.5364088214  -0.3582019546
C    2.7942069456   1.1926068093  -1.5954904833
C    2.7865046867   1.2951941210   0.8057696495
C    2.7122627915   2.5818269145  -1.6354063176
C    2.7262466546   2.6793424302   0.7597791233
C    2.6912695725   3.3245878240  -0.4654339956
C    2.8937113698   0.4421480695  -2.8786091444
C    0.2453714396  -1.3003183741   1.8328283297
C   -2.0876219277  -0.4158412085   2.0452483106
C   -3.3750768356   0.3485245178   0.3530541598
C   -4.1913704833   0.1888885501   2.5440603269
C   -4.4401978962   0.5286750137   1.2188333899
C    2.1652684979   0.3607411539  -5.1075701639
C   -2.4530613827   0.4477658337  -1.8239775614
C   -4.9525403206  -0.0064768986   4.7748281682
H    3.5991827591  -1.4297595475  -0.8974375607
H    3.1512840354  -1.2523969640   0.7946012999
H    2.8067395089   0.7939696272   1.7655496089
H   -0.5948442633  -0.5889439616   0.0999204821
H    2.6860299861   3.0977414685  -2.5856504701
H    2.7053498507   3.2482208679   1.6797894845
H    2.6474927176   4.4042618513  -0.5151926958
H   -0.8639030507  -1.1061235074   3.5027818293
H   -5.3972182810   0.9050983527   0.8879110643
H    3.1610027144   0.4038588100  -5.5497259865
H    1.8336640955  -0.6767733266  -5.0617507894
H    1.4749553878   0.9300333629  -5.7239276916
H   -1.5941515420   1.0703975013  -1.5700953967
H   -2.1543091741  -0.6000384953  -1.8685151669
H   -2.8248825418   0.7468664505  -2.8004309792
H   -4.6953547597  -1.0598183130   4.8870388063
H   -4.1698047260   0.6043220947   5.2248960498
H   -5.8935009803   0.1876381156   5.2829202368
*