! 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   -1.8559436964  -1.1371364815   1.1405245084
O   -0.2096473864  -1.0414748106   1.0420054947
O   -2.3663399473  -0.0467498259   1.9267791990
O   -1.9808477169  -2.4946763773   1.6055336014
N    1.9200409252   2.2014424288  -0.0479533408
N   -0.1457222541   1.1804427328   0.4772071868
N   -2.4194556480  -1.0468831949  -0.3714540481
N   -0.0008281781   3.4298629616   0.0065920412
C    2.5233019686  -1.4706141359   0.6600687269
C    2.2417944948  -2.4771577006  -0.4610553015
C    1.8630230175  -0.1326766833   0.4783150764
C    2.6818570257  -2.0215718147  -1.8456049131
C    2.5368464343   1.0373318053   0.1095302644
C    0.4950090800   0.0552007470   0.6504085621
C    2.3499740623  -3.0436357448  -2.9227610945
C    0.5997855844   2.2370214896   0.1454593580
C    4.0164326708   1.0446927969  -0.1158970528
C   -1.3996708957   3.7097916098   0.2286646655
C   -2.0085563411  -2.0783248863  -1.3146637596
C   -2.8018087907   0.2250972284  -0.9690926567
C   -2.1720078327   3.9506710494  -1.0577570920
H    2.2105335150  -1.9098568682   1.6108820042
H    3.6025135603  -1.3328038929   0.7467775147
H    1.1752892694  -2.7189940492  -0.4821245726
H    2.7531454364  -3.4118274959  -0.2110921153
H    2.2028746806  -1.0696906511  -2.0934878046
H    3.7599044339  -1.8318288811  -1.8441775626
H    2.8333547802  -4.0028719610  -2.7264568395
H    1.2743785383  -3.2263730730  -2.9784464948
H    2.6750650170  -2.7082110829  -3.9087094078
H    4.3438946234   2.0339809849  -0.4277359723
H    4.3117051112   0.3278494429  -0.8828330383
H    4.5575375983   0.7796446201   0.7942920848
H    0.6024358195   4.1950811324  -0.2482623726
H   -1.8323232249   2.8807001419   0.7853992626
H   -1.4747157282   4.5914677331   0.8688780230
H   -2.7952217185  -2.1859098398  -2.0595376859
H   -1.8875566241  -3.0408624423  -0.8259015913
H   -1.0815461306  -1.8153102041  -1.8300934813
H   -3.6424551579   0.0336597224  -1.6351050354
H   -3.1256334940   0.9330999033  -0.2142497302
H   -1.9879603263   0.6613161573  -1.5475795618
H   -1.7736534899   4.8068111545  -1.6046712323
H   -3.2199560726   4.1585985362  -0.8366020739
H   -2.1337670433   3.0845662629  -1.7194262679
*