! 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    0.5864840411  -0.2552752097  -1.3770665287
O    0.9586834361   1.0993398112  -1.0035886051
O    0.1350612658  -0.5221763119  -2.7271969670
O    3.8682798863   2.1821774438  -0.1691435903
O    3.4046834068   0.3214933894   0.9656773272
O   -1.0528693872  -2.7427040305  -1.0359653040
O   -6.0178243951  -0.3786382944   2.9383206204
O   -2.3885693128   2.4329819391   2.2508524037
N   -0.6041784307  -0.6466768890  -0.2790475595
N   -2.4895530398  -1.7971408930   0.4271464997
N   -4.2471200507  -1.0969826996   1.6909264447
N   -2.4091702018   0.3374886073   1.3447057610
C    1.9441241330  -1.3648111488  -0.9920960658
C    3.1445305632  -0.9054170138  -1.7646069068
C    3.9324823338   0.1814366755  -1.3613014469
C    3.4228124820  -1.5253841565  -2.9771420214
C    4.9861344036   0.6043727266  -2.1666027268
C    4.4844891647  -1.1103143019  -3.7660529390
C    5.2695101972  -0.0442411645  -3.3582601725
C    3.6913099107   0.8777131489  -0.0661384391
C   -1.3557918860  -1.7884753355  -0.3530945529
C   -3.0648332907  -0.7997100113   1.1858687728
C   -4.8287454982  -0.1498543005   2.4132702132
C   -3.0034518381   1.2792957895   2.0703630170
C   -4.2483548107   1.0922663290   2.6462009491
C    3.6855615374   2.9597241474   1.0137693467
C   -6.6448549482  -1.6361768416   2.7039314586
C   -1.1136077366   2.6383441388   1.6473704077
H    1.6301545152  -2.3637979200  -1.2925587455
H    2.0819601856  -1.3509066168   0.0862821408
H    2.8033250765  -2.3500819477  -3.3057353487
H   -0.9454617276   0.1033562115   0.3399642609
H    5.6036508564   1.4378189328  -1.8602062836
H    4.6910634206  -1.6156479725  -4.7000281709
H    6.0989973144   0.2896066114  -3.9671085868
H   -3.0273947080  -2.6521201196   0.3705635668
H   -4.7355555754   1.8578792623   3.2321839028
H    2.6668685569   2.8711856858   1.3920641060
H    4.3878047569   2.6727711687   1.7963978311
H    3.8714522273   3.9901837512   0.7246129538
H   -7.6058659642  -1.5826102398   3.2089557536
H   -6.8083639919  -1.8149812636   1.6411087144
H   -6.0660001934  -2.4601217953   3.1216065322
H   -0.8083493031   3.6395019359   1.9402844762
H   -0.3741717960   1.9239157006   2.0119317142
H   -1.1699441280   2.5929248225   0.5592671756
*