! 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    1.4135951821   0.0430280307   1.8238332125
S    3.6373295171  -1.6007074217  -1.3810707659
O    1.8189402654   1.3779795516   2.2083219431
O    1.5488409570  -1.0449910020   2.7641028397
O   -5.1188773597  -1.2107954130  -1.0331026173
O    2.6813894202   2.7231659418  -1.5262366727
O   -0.4904532003  -1.9448066603   0.7268094896
O   -2.3404243372   1.8222016606   0.9348089266
O    0.8089157893   2.2296031658  -0.4133676863
N   -0.2039712824   0.2008113236   1.4260758852
N   -2.1819840176  -0.4595509429   0.4413331191
N   -4.0010145231   0.5625876603  -0.0930178960
N   -2.9839406230  -1.4091472979  -0.1471544827
C    2.2213818669  -0.3857144620   0.3254462223
C    2.7995318426  -1.6106331242   0.1170483672
C    2.4699542899   0.5605066546  -0.7259063971
C    3.2346737235   0.0203293495  -1.7114036848
C   -0.9094438171  -0.8249126733   0.8642224222
C    2.8428213120  -2.8544930070   0.9366206091
C   -2.7859416657   0.7839460365   0.4872845718
C   -4.0463878062  -0.7551778917  -0.4465638848
C    1.8876773391   1.9153897533  -0.8478664653
C   -5.0322478309   1.5544673437  -0.3000551804
C   -5.1133363660  -2.5964855680  -1.3922309967
C    2.1939107685   4.0384296349  -1.8005665373
H   -0.5755511782   1.1514441462   1.3981230281
H    3.5560672583   0.4868632230  -2.6300774191
H    3.2897277237  -3.6699968466   0.3697848107
H    3.4422842717  -2.7126667266   1.8348348306
H    1.8456156142  -3.1659660700   1.2368988890
H   -5.9527634561   1.2575359752   0.1971597989
H   -5.2188472945   1.6988144418  -1.3618956543
H   -4.6956500837   2.4950342494   0.1258557621
H   -6.0702331894  -2.7830508214  -1.8697595787
H   -5.0152573799  -3.2285897360  -0.5098022547
H   -4.3066217179  -2.8155007993  -2.0916308138
H    2.9877544381   4.5404148658  -2.3460806352
H    1.9865722928   4.5856445944  -0.8813189242
H    1.2953233269   4.0082928503  -2.4168752235
*