! 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   -2.0826802896  -1.3222781416  -0.1583041839
O   -2.0522565626   1.5253442341  -0.9342223464
O   -2.4727362232  -2.5572078912   0.4932915260
O   -1.9352545390  -1.3036730814  -1.6002631891
O    0.4372675391   3.1050221281  -1.9179871608
O   -1.0964450097  -0.7416107798   2.5952557598
O    3.1057880021  -1.5097695979  -1.9983195769
O    5.5355735103  -0.2940402913   1.5798244682
N   -0.5727365134  -0.8642268357   0.3897620224
N    1.0724101594  -0.5344253695   2.0017394818
N    3.3364990877  -0.4254405952   1.8025382588
N    2.0247419698  -0.9832689599  -0.0683518066
N    4.3631315640  -0.9096787890  -0.2685633220
C   -3.1684651133  -0.0517155653   0.3914920447
C   -3.0557216840   1.2591276415  -0.0981824104
C   -4.1744898524  -0.4022473989   1.2825725303
C   -3.9902548642   2.2016196246   0.3297212672
C   -1.9822149914   2.8192450964  -1.5289846823
C   -5.0959488985   0.5428328766   1.6943285128
C   -4.9955502054   1.8388629215   1.2117399149
C   -0.8223744479   2.8860260561  -2.4974614548
C   -0.2688925911  -0.7327551715   1.7142510238
C    2.1805790105  -0.6538126871   1.2119737487
C    0.9882144163   2.0001582365  -1.2459669858
C    3.1504176430  -1.1251852036  -0.7484647518
C    4.3896875792  -0.5531205943   1.0030652628
C    1.8459936970  -1.8507682834  -2.5791823850
C    6.7348554567  -0.3905280578   0.8106470960
H   -4.2429118170  -1.4143978562   1.6548083547
H   -3.9460400191   3.2244628523  -0.0161298578
H    0.2031344164  -0.9299663588  -0.2782236496
H   -1.8728389891   3.5925655863  -0.7617586649
H   -2.9044611893   3.0174818028  -2.0848126143
H   -5.8805446570   0.2681513826   2.3851556977
H   -5.7090067280   2.5893293870   1.5259329104
H   -0.8227064718   1.9921037354  -3.1372084945
H   -1.0086123827   3.7437586032  -3.1476224388
H    1.2599966666  -0.3363155651   2.9769051775
H    0.9125642817   1.0860630109  -1.8452275523
H    2.0452502414   2.2107748802  -1.0780113569
H    0.5198633381   1.8185233422  -0.2740473988
H    2.0741954525  -2.2219396576  -3.5741516408
H    1.1968158502  -0.9797689840  -2.6717585523
H    1.3406116355  -2.6327535247  -2.0129648705
H    7.5378439965  -0.1172969722   1.4896547021
H    6.7254462273   0.2984251861  -0.0335549266
H    6.8969185366  -1.4056886925   0.4491745803
*