! 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   -1.7207459597  -0.4448339486  -1.9537537797
S   -3.7024339050   1.3952185386   1.3624225731
O   -2.4033407423  -1.5934675467  -2.5066423707
O   -1.3429542769   0.6490032245  -2.8196652929
O   -1.2579093762   2.7503138484   1.4309466877
O   -1.2505230051  -2.5196960437   0.0952240507
O   -0.2290058348   1.8438270146  -0.3399114866
O    5.1694163659  -1.1225234097   1.7987037532
N   -0.3057645275  -0.9358122655  -1.2356485559
N    0.9196629665  -1.9985490520   0.4294497864
N    2.1853055574  -0.3828831058  -0.6581651425
N    3.0453218140  -1.6080103507   1.1503621083
N    4.3616974447   0.0393826883   0.0891597976
C   -2.7237793558   0.1397725010  -0.6185607051
C   -2.4095313949   1.1424776297   0.2677356362
C   -4.0060948816  -0.4152022826  -0.4088422980
C   -4.6467220112   0.1839663661   0.6331906312
C   -0.2885661606  -1.8621164193  -0.2290793512
C   -1.1774688329   1.9343448403   0.3945968592
C    2.0864050073  -1.2989251105   0.2885663971
C    3.3470842038   0.2695714599  -0.7188326470
C    4.1528086264  -0.9087712802   1.0007305684
C    3.4812472104   1.2992496822  -1.7813047391
C   -0.1259777580   3.5723594443   1.7163000800
C    5.0454899565  -2.1025194882   2.8290895942
H   -4.4323380052  -1.2140533224  -0.9951582247
H    0.5404514994  -0.3558440842  -1.3645427180
H   -5.6347294841  -0.0390475404   1.0069397956
H    3.5304893353   0.8136989686  -2.7581852191
H    2.6069028095   1.9498927275  -1.7928889669
H    4.3791943159   1.8956351699  -1.6453622732
H    0.0653104813   4.2781310313   0.9080931025
H   -0.3772529356   4.1196769173   2.6202213673
H    0.7657168385   2.9715102921   1.8946423284
H    4.2594445335  -1.8392197237   3.5365339064
H    6.0034740686  -2.1090985792   3.3413764943
H    4.8475756928  -3.0926046512   2.4197215290
H    0.9159820255  -2.6901046651   1.1688491096
*