! 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
Cl   1.3559374413   0.4928761371   3.1498637858
Cl  -3.8594760588  -2.7088146115  -2.7162937106
Cl   3.2883801992  -3.7212785328   0.4367128233
S   -1.5781665905   3.1497469661   0.0983704740
N    2.1648057986   2.0556661922  -0.5069106199
N   -0.2744528614   0.9689146619   0.7315190262
N    2.6939165351   2.4096463466   0.6647983196
N    4.0829676528   1.0529839862  -0.4505989304
C    0.8566943113   2.5045496583  -0.8868612398
C   -2.8816789085   2.0809471910   0.7826716198
C   -0.2289847472   2.0293060267   0.0560775495
C   -3.1592448203   0.8875046635  -0.0822652746
C   -2.9801289272  -0.3992744641   0.4119048150
C   -3.5774252361   1.0430967128  -1.4004294303
C    0.6143943035  -0.0864861844   0.6256453416
C   -3.2006609151  -1.5114841883  -0.3870147994
C   -3.8001396531  -0.0558105256  -2.2143529969
C    3.0014834874   1.2451597231  -1.1615664425
C    1.4111058716  -0.4543601586   1.7104234080
C    0.6394043805  -0.8979141347  -0.5086750699
C   -3.6025795177  -1.3280272216  -1.6991654691
C    2.2421792590  -1.5601291390   1.6562983774
C    1.4538209396  -2.0144831589  -0.5762044388
C    2.2570267938  -2.3317971489   0.5068003033
C    3.8422855794   1.7852362465   0.6561775863
H    0.6419263069   2.1467961925  -1.8941324222
H    0.8525164836   3.5945209555  -0.9359235943
H   -3.7516185132   2.7371103070   0.8548365834
H   -2.6066894382   1.7892704542   1.7956074405
H   -2.6510948013  -0.5450031751   1.4324538313
H   -3.7233468143   2.0344779553  -1.8120986206
H   -3.0473291210  -2.5049934877   0.0120111667
H   -4.1209156379   0.0822302879  -3.2380640064
H    2.7807211049   0.8337813460  -2.1336038988
H   -0.0018888921  -0.6550235958  -1.3466248059
H    2.8625656864  -1.8144077370   2.5045666303
H    1.4576911283  -2.6266588679  -1.4677152716
H    4.5354241330   1.8566298861   1.4792728155
*