! 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   -2.1003930506  -0.9192148196   0.9933588260
O   -0.7056989138   1.4945170990   0.1963235153
O   -1.6391565322  -0.4180426790   2.2731003060
O   -3.0423584915  -2.0197369328   0.9662856192
O   -1.8470896168   3.3827582477   2.0603825215
O   -1.6973951710  -1.9663044895  -1.7372659909
O    5.0289064819  -1.5172395335  -2.3970561649
O    3.3307582829  -0.5058680349   1.6337858638
N   -0.6963871115  -1.3848465975   0.2160400512
N    0.5532877413  -1.8514507922  -1.6923819168
N    1.9414046370  -1.1553638131   0.0340634392
N    2.7836393200  -1.7032960830  -2.0940341521
N    4.2513741183  -1.0072426993  -0.3854922331
C   -2.7501982152   0.3874219128   0.0066952585
C   -1.9787042433   1.5316312565  -0.2194889737
C   -4.0464710949   0.2767724185  -0.4816637049
C   -2.5444822944   2.5787182784  -0.9422637991
C   -0.0566562946   2.6666564028   0.6797549901
C   -4.5984631247   1.3270913201  -1.1895810894
C   -3.8409924046   2.4711735118  -1.4132685589
C   -0.4994355812   2.9922361756   2.0837139773
C   -0.6924773114  -1.7488802198  -1.0994551997
C    1.7978587053  -1.5552393574  -1.2157393237
C   -2.5233142529   3.1641353209   3.2716155578
C    3.9792509783  -1.4132324934  -1.6211111760
C    3.1975322320  -0.8970311870   0.3921559271
C    4.8485851351  -1.9369095620  -3.7497728910
C    4.6399757878  -0.2180986456   2.1263638771
H   -4.6230857542  -0.6204270314  -0.3059958964
H   -1.9779637915   3.4757012479  -1.1505559877
H    0.1969664798  -1.1191645282   0.6487869225
H   -0.1984476068   3.5160966653   0.0068534240
H    1.0069211973   2.4288891202   0.6823010036
H   -5.6076009559   1.2522743285  -1.5698321386
H   -4.2640535611   3.2946380913  -1.9736518149
H   -0.3457979819   2.1135447760   2.7223000606
H    0.1453586101   3.7919521764   2.4760547110
H    0.5239401852  -2.1455041598  -2.6603913544
H   -2.5404472977   2.1028647479   3.5438913321
H   -2.0848058654   3.7244098413   4.1063818209
H   -3.5524544187   3.5000101032   3.1430748710
H    4.4254941840  -2.9394644816  -3.8042762052
H    5.8426878207  -1.9413772145  -4.1879814456
H    4.2135360114  -1.2445148217  -4.3014302441
H    5.2852605693  -1.0946773334   2.0800342389
H    4.5025044270   0.0740537280   3.1636587801
H    5.1022733478   0.6016953387   1.5775434359
*