! 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   -1.7274100221  -0.4487573028  -1.9324470542
S   -3.7034913767   1.4018265238   1.3772428902
O   -2.3951408965  -1.6125042107  -2.4721297626
O   -1.3689056509   0.6386190752  -2.8139656994
O   -1.3051014553   2.8477731916   1.3485369406
O   -1.2401473721  -2.5116689971   0.1128348660
O   -0.2761673769   1.9035547011  -0.4026367480
O    5.2065637739  -1.2282006160   1.7680483457
N   -0.3073373383  -0.9150792117  -1.2089863165
N    0.9434367081  -2.0287118223   0.4055053665
N    2.1995410866  -0.3674058908  -0.6252964394
N    3.0750259191  -1.6757843745   1.1181703259
N    4.3807922899   0.0228691265   0.1304135264
C   -2.7289493655   0.1359657638  -0.5981971591
C   -2.4273021067   1.1659269843   0.2614046391
C   -3.9884022433  -0.4532536507  -0.3498018662
C   -4.6249562592   0.1480106620   0.6939596535
C   -0.2770048595  -1.8606024599  -0.2205733870
C   -1.2163130381   1.9965351511   0.3422465243
C    2.1089320753  -1.3249037591   0.2805325409
C    3.3603105251   0.2900799804  -0.6590340352
C    4.1817298480  -0.9713474829   0.9934199832
C    3.4872596130   1.3771978115  -1.6634434395
C   -0.1937887032   3.7186927527   1.5752557739
C    5.0936353224  -2.2666966443   2.7401116951
H   -4.4034602066  -1.2771058295  -0.9089305242
H    0.5336942477  -0.3343617274  -1.3506567086
H   -5.5967626444  -0.0990860408   1.0941194636
H    2.6212132149   2.0377676037  -1.6199546847
H    4.3947325621   1.9544653311  -1.5089815962
H    3.5120888353   0.9504101703  -2.6680305505
H   -0.0229185754   4.3722293878   0.7203026191
H   -0.4597565936   4.3183625543   2.4406561923
H    0.7124505696   3.1533502821   1.7909411293
H    4.3040271329  -2.0553307499   3.4607829936
H    6.0512069898  -2.2922503309   3.2527058633
H    4.9081908191  -3.2338659674   2.2736074074
H    0.9424225689  -2.7402710852   1.1256512633
*