! 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   -0.8816734808   2.0984905606  -0.8186047094
O   -3.0830557369  -0.7383558419   0.5872820460
O   -1.0671850733   3.0973232243   0.2084878911
O   -0.4255827261   2.4587504120  -2.1377859350
O    0.2248855717  -0.4982548699  -1.7694224015
O    2.6072066598   2.2188420642   3.3634821053
O    5.5259288315  -1.2585174241   2.3965367657
N   -2.3029881511   1.2922475208  -0.9481778043
N    0.2153467460   1.0547776539  -0.1155597631
N    1.8233275145  -0.6195451504  -0.1795963213
N    2.1883489375   0.8213999398   1.6070732617
N    3.6674952284  -0.9462162092   1.1097846509
C   -2.9793224339  -2.9333987734  -0.2404610845
C   -4.0473693364  -3.5646892970   0.6351385264
C   -2.6494316087  -3.5043230980   1.1130534549
C   -3.0243923018  -1.4638794635  -0.3964585498
C   -3.0244729779  -0.8939280216  -1.7668934631
C   -2.6522931276   0.4408551735  -2.0151566444
C   -3.4326443218  -1.6823727332  -2.8442014248
C   -2.6929146283   0.9408843483  -3.3107636100
C   -3.4601512007  -1.1854785266  -4.1339101322
C   -3.0820381474   0.1290280345  -4.3624344661
C    0.7175638373  -0.0416118846  -0.7615784001
C    2.5856633088  -0.2205058084   0.8963464664
C    2.9581894837   1.1796500400   2.6297487651
C    4.4246858690  -0.5794554166   2.1336849151
C    4.1204402585   0.5009061379   2.9544380500
C    1.4182621971   2.9311588908   3.0301529028
C    5.8757045635  -2.3556450797   1.5575253079
H   -2.6629211650  -3.5112867872  -1.0972338964
H   -4.7737114465  -2.8975087457   1.0817222984
H   -4.4483040396  -4.5105974129   0.2957550032
H   -2.0657768163  -4.4153349861   1.1125037477
H   -2.4055033054  -2.8070687759   1.9038010034
H   -3.7534874509  -2.7007228141  -2.6733760087
H   -2.4472420869   1.9749396835  -3.5004395426
H   -2.6414019035   0.9555129216  -0.0443188114
H   -3.7846808675  -1.8152033468  -4.9509501262
H   -3.1088798904   0.5375365564  -5.3640777779
H    2.1700102002  -1.4347977892  -0.6679426235
H    4.7478110964   0.7926456547   3.7840449314
H    0.5335787109   2.2972763344   3.1003714326
H    1.4791614202   3.3768087192   2.0364607868
H    1.3376475617   3.7272900966   3.7655399895
H    6.8090730029  -2.7439107310   1.9571427435
H    6.0313699276  -2.0413705651   0.5252765746
H    5.1206236766  -3.1415234564   1.5832300591
H    0.7018883134   1.3705182015   0.7349106944
*