! 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   -2.2905582593  -1.6553175709   0.3062612566
O   -1.3668843438   0.4590966168  -1.4430694211
O   -3.0095439527  -2.3599495683   1.3466233536
O   -2.1019261289  -2.2923948748  -0.9817519138
O   -0.0280351900   2.9644155666  -0.9287396592
O   -1.2879484673  -0.3321503576   2.7794791223
O    2.8329771914  -1.8287466309  -1.7229839019
O    5.2011103014   0.5370199264   1.2748267467
N   -0.7332811721  -1.3539043647   0.8266935554
N    0.8738557154  -0.2955051739   2.1354475871
N    3.0730668630   0.1144959506   1.7181035195
N    1.7976825771  -1.1046918860   0.1646956082
N    4.0626344204  -0.6726905278  -0.2770456053
C   -3.0051496223  -0.0562232048   0.1261434262
C   -2.4476157591   0.8655713213  -0.7737434535
C   -4.1278298207   0.2551900963   0.8817218019
C   -3.0565476990   2.1129846744  -0.8943827251
C   -0.7488136868   1.2652936566  -2.4397362154
C   -4.7307392178   1.4906243424   0.7381948807
C   -4.1872304922   2.4076459881  -0.1503134392
C    0.4152119071   2.0495743342  -1.8904494664
C   -0.4549498374  -0.6509753381   1.9636521136
C    1.9505198853  -0.4429172230   1.3090147069
C    1.0160208817   3.7160238868  -0.3637461999
C    2.8860553666  -1.1927336478  -0.5807578058
C    4.0916111480  -0.0323255668   0.8780085891
C    1.5983127321  -2.4229162605  -2.1278335287
C    6.3540504459   0.4635556744   0.4355132078
H   -4.5321032670  -0.4660065013   1.5777629304
H   -2.6550392008   2.8701731919  -1.5505684051
H    0.0303446587  -1.5031302706   0.1575295545
H   -1.4720286252   1.9129194984  -2.9397003390
H   -0.3722549700   0.5724327712  -3.1933684656
H   -5.6073944869   1.7371920329   1.3202768494
H   -4.6424251088   3.3828458428  -0.2633849293
H    1.1574309650   1.3575781536  -1.4670238234
H    0.9052445707   2.5512864119  -2.7375407126
H    1.0541846988   0.2193548508   2.9883795436
H    1.7611870087   3.0847036766   0.1361930915
H    1.5400654055   4.3247513921  -1.1102317699
H    0.5836537716   4.3836345466   0.3810190836
H    0.8201752812  -1.6728922203  -2.2739411200
H    1.2598070825  -3.1719792131  -1.4123761674
H    1.8043703811  -2.9063842299  -3.0783455864
H    6.1716289603   0.9253115947  -0.5342122192
H    6.6785638223  -0.5663655166   0.2913068082
H    7.1295389379   1.0165128538   0.9579923910
*