! 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   -1.5562449555  -1.2000988828   0.9277418171
O   -0.3007598303  -0.9595317775  -0.1000386621
O   -1.5572075922  -0.1340399603   1.8978329591
O   -1.3879736408  -2.5699728149   1.3437212343
N    1.9711482641   2.3772938631   0.0058442687
N   -0.1102944089   1.3007285682  -0.2992339902
N   -2.8848602362  -1.1037628322  -0.0039754262
N    0.0921450110   3.5764461333  -0.5239506275
C    2.4651697109  -1.3264232616   0.5527216322
C    3.1265623779  -1.9830506036  -0.6666565108
C    1.8257493074   0.0011628891   0.2615301407
C    2.1698758653  -2.4723881150  -1.7503196170
C    2.5423790108   1.2108364218   0.2580020248
C    0.4831176880   0.1653299765  -0.0332271496
C    1.3287446646  -3.6721908456  -1.3397994861
C    0.6608587784   2.3860406022  -0.2613375609
C    4.0012968021   1.2378985833   0.5834537386
C   -1.3364731757   3.7806261529  -0.6172682661
C   -3.0580611312  -2.1538633338  -1.0047778421
C   -3.2888044541   0.2212911057  -0.4667272398
C   -2.0454852123   3.7788543927   0.7278390456
H    1.7338217250  -2.0087174007   0.9896715214
H    3.2260806531  -1.1904567612   1.3247424830
H    3.7252336553  -2.8291655671  -0.3147334376
H    3.8369816809  -1.2797008872  -1.1108467982
H    1.5213509626  -1.6551569282  -2.0789623666
H    2.7622341951  -2.7446672297  -2.6283878131
H    1.9611276648  -4.5226193220  -1.0751425419
H    0.6868312709  -3.4614047577  -0.4847461382
H    0.6788841729  -3.9925748400  -2.1561619160
H    4.5728134909   0.5655466925  -0.0569005706
H    4.1759690565   0.9191318507   1.6133049043
H    4.3990072733   2.2435954542   0.4684839197
H    0.6759112914   4.3836391749  -0.3770936641
H   -1.4889962251   4.7370337092  -1.1172582230
H   -1.7634382369   3.0175038397  -1.2681990243
H   -4.1001834535  -2.1404617601  -1.3175078700
H   -2.8520768353  -3.1346797922  -0.5868315569
H   -2.4307659699  -1.9951760007  -1.8854875273
H   -3.2270232115   0.9513634957   0.3338738918
H   -2.6930377584   0.5641546831  -1.3143526663
H   -4.3303764453   0.1512428028  -0.7742576440
H   -1.9171461113   2.8278374973   1.2459653036
H   -3.1154599496   3.9456036419   0.5923592135
H   -1.6657837074   4.5712194437   1.3748891367
*