! 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    1.9130045722  -0.3095320215  -1.5427768485
O    1.9339183827   1.1401082721  -1.6082309606
O    2.3459886229  -1.0914908609  -2.6786964978
O    2.7200937684   2.2664614717   1.4183489722
O    0.8142566336   1.1112894467   1.2334351570
O   -2.8011939622   2.3298711408  -0.4313024757
O    0.6195240837  -2.9180043754  -0.9945314943
N    0.3301821614  -0.6731081826  -1.1921401956
N   -1.3915388377  -2.0453882747  -0.4578588362
N   -3.4522371293  -1.5065938959   0.3307733923
N   -2.0354465227   0.1861905489  -0.4822639683
N   -4.1609920260   0.7571368211   0.3422375141
N   -5.5167931083  -0.8895180262   1.1286768287
C    2.8440565926  -0.8230131134  -0.1221279147
C    2.8915599841  -0.0208622496   1.0187611984
C    3.5995128937  -1.9807224561  -0.2168954657
C    3.7198502141  -0.4001461886   2.0655841730
C    4.4022450281  -2.3587092107   0.8489103150
C    4.4638752842  -1.5688767698   1.9844442901
C    2.0159244583   1.1743365625   1.2104453576
C   -0.0884984142  -1.9404377389  -0.8969282250
C   -2.3275976729  -1.0764973723  -0.1947237683
C   -4.3520005769  -0.5478399761   0.5892679922
C   -2.9977464280   1.0541984144  -0.1853121452
C   -1.5531742728   2.7558595411  -1.0023734511
C    1.9960547566   3.4723311402   1.6759832541
C   -1.6013848453   4.2557243641  -1.1374970049
C   -5.9264842668  -2.2199886417   1.4996926055
H    3.5759345844  -2.5846168607  -1.1122796998
H   -0.3240536361   0.1005063553  -0.9950599467
H    3.7743560954   0.2083107321   2.9585930214
H    4.9845464749  -3.2672432995   0.7820088265
H    5.0954589095  -1.8574846203   2.8136423085
H   -0.7320567849   2.4552663683  -0.3500775094
H   -1.4114063365   2.2829125395  -1.9766424823
H   -6.1519016670  -0.1303385552   1.3187489811
H    1.3517719877   3.7341897879   0.8361006340
H    1.3968096095   3.3912777433   2.5825695454
H    2.7458401008   4.2469686109   1.8058263399
H   -0.6639872132   4.6010653686  -1.5741150946
H   -2.4109904300   4.5778509007  -1.7927474167
H   -1.7185467861   4.7441827495  -0.1697451427
H   -6.0446941320  -2.3033771688   2.5808819170
H   -5.1855007765  -2.9444097459   1.1780991206
H   -6.8783052289  -2.4676074706   1.0303793445
H   -1.6794353083  -2.9889054948  -0.2318651387
*