! 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   -1.6901625965  -1.7329916206  -0.1110400595
S   -3.6344088348   2.0681958462   0.1791030800
O   -2.2634029876  -2.7704996409   0.7161571281
O   -1.5115616195  -1.9654500835  -1.5263445124
O   -1.4338658864   2.7499776515  -1.4169061204
O   -0.8198578906  -0.8934674008   2.5807309998
O   -0.3947371151   0.7715399897  -1.5468759859
O    3.4230572056  -0.8373856493  -2.0707116104
N   -0.1746533678  -1.3492667712   0.4519518952
N    1.3122175900  -0.4430933276   1.9919283122
N    3.4382597098   0.3223674511   1.7090635061
N    2.3133474651  -0.6830741164  -0.0917495107
N    4.4950156017   0.1364694616  -0.3832900187
C   -2.6540445838  -0.2766124484   0.1725618902
C   -2.4154405570   0.9798808508  -0.3319290130
C   -3.8205260626  -0.3511834078   0.9660437489
C   -4.4506546992   0.8539312603   1.0442373852
C    0.0377201569  -0.9062337817   1.7281610103
C   -1.3024189234   1.4611152497  -1.1615156369
C    2.3877953094  -0.2679293915   1.1648052066
C    4.4694416754   0.5054173041   0.8891086821
C    3.3952796793  -0.4580314861  -0.8183970799
C    5.6861866717   1.1470319489   1.4530171550
C   -0.4136308726   3.3737910631  -2.1996473895
C    2.2886510360  -1.5104988310  -2.6201390468
H   -4.1755236156  -1.2455045800   1.4536661044
H    0.5826621159  -1.2334878058  -0.2335239021
H   -5.3589609620   1.0805782907   1.5818254820
H    6.2887924677   1.6036863523   0.6716255811
H    5.4247734829   1.8926671038   2.2013272437
H    6.2984646266   0.3896137906   1.9481770583
H    0.5579790629   3.3035080448  -1.7106870401
H   -0.3540862048   2.9344753779  -3.1951937217
H   -0.7005332286   4.4178565293  -2.2825558243
H    2.0763183298  -2.4365604899  -2.0857364793
H    2.5591623420  -1.7478540889  -3.6451588651
H    1.4072851493  -0.8703334618  -2.6237386877
H    1.4468433957  -0.1121358779   2.9391921246
*