! 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   -1.3566434131   0.6852183646   1.1639353372
O   -2.2444832456   0.1422782562  -2.4558680564
N   -1.7816077316  -0.1756302442  -0.2326632878
C    2.0256236765  -2.2538692273  -0.5298676877
C    0.5971719126  -1.9354002420  -0.9662392459
C    2.5483448505  -1.4025590143   0.6273942548
C   -0.4548264985  -2.2410350879   0.0937391532
C    2.5509313671   0.0959755648   0.3496414365
C   -1.8160397769  -1.6286491710  -0.2052700418
C    3.1284860470   0.9179436001   1.4943445098
C    3.0820961856   2.4142774983   1.2266531553
C   -1.9490359575   0.5957340716  -1.3573889526
C   -1.7190440315   1.9887254763  -1.0009500691
C   -1.3942896813   2.1578444797   0.2896090475
H    2.6889133748  -2.1219024906  -1.3905287375
H    2.0963449199  -3.3116099239  -0.2561837437
H    0.3618849456  -2.5038749633  -1.8705291284
H    0.5421592485  -0.8836423535  -1.2596569504
H    3.5683211661  -1.7252111895   0.8602164981
H    1.9661684898  -1.5980900031   1.5340112758
H   -0.1215506770  -1.9067394909   1.0808437239
H   -0.5905080508  -3.3222972143   0.1828111439
H    1.5305484206   0.4423827880   0.1562899609
H    3.1169623702   0.2973089014  -0.5673104751
H   -2.5556236820  -1.9553851350   0.5287284160
H   -2.1776355767  -1.9442920403  -1.1838116574
H    2.5747297296   0.6968653041   2.4125568288
H    4.1618667410   0.6100755761   1.6829046927
H    3.6486935130   2.6778418050   0.3310229395
H    2.0557589279   2.7580858225   1.0763851867
H    3.4999726224   2.9856105547   2.0573257574
H   -1.7999125870   2.7871422719  -1.7228411401
H   -1.1783075691   3.0838117167   0.8026110070
*