! 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    1.8700409834  -0.9452975404  -1.5358867309
O    2.3875647381  -2.1971582299  -2.0325806338
O    1.9066029897   0.2270629882  -2.3772176757
O    1.7780525552   2.5792289034   1.5654092151
O    0.6499180038   1.6605227606  -0.1320636760
O    0.6701407289  -2.8158218497   0.3610782376
O   -2.8895601440   1.7266363079  -2.1218086269
O   -5.4805728914  -0.1234751666   1.2541648901
N    3.6302677209  -1.3405047346   0.5566576863
N    0.2828856494  -1.1241230821  -1.1017390234
N    4.0907175090  -0.7922203628   1.6712654331
N   -1.3835529620  -1.8792000971   0.3269669513
N   -2.1163509418  -0.0656303694  -0.9322555990
N   -3.4336894434  -1.0122924658   0.7792815411
C    2.6731700599  -0.5802162697  -0.0046989988
C    2.5090493188   0.5353519314   0.8060424460
C    3.4323516989   0.3343122464   1.8384356952
C    4.1808066264  -2.6191767340   0.1452259971
C    1.5479277558   1.6319223600   0.6728774042
C   -0.0894943396  -1.9985784482  -0.1132511310
C    0.8885727468   3.7088845551   1.5851774103
C   -2.3480613679  -0.9368384348   0.0334607133
C    1.3430949585   4.6309910386   2.6867713396
C   -3.0661432623   0.8348589508  -1.1663550722
C   -4.3723762016  -0.1086376609   0.5367818909
C   -4.2472637912   0.8687036573  -0.4434157566
C   -1.6928130491   1.6910140713  -2.8967199023
C   -5.6292115423  -1.1124970197   2.2687232818
H    3.6298158419   0.9619409611   2.6928954527
H   -0.3857127843  -0.3827366093  -1.3592406080
H    4.7073038406  -2.5335988397  -0.8009560045
H    3.3986159261  -3.3676488402   0.0679784450
H    4.8837632806  -2.9151163231   0.9163826248
H   -0.1339482764   3.3667557961   1.7581017235
H    0.9170549187   4.2128668066   0.6169975309
H    0.6815753860   5.4967842147   2.7203418361
H    1.3043374099   4.1451391849   3.6621812229
H    2.3571218888   4.9939482225   2.5170235135
H   -5.0187579888   1.6008654045  -0.6326469909
H   -0.8127565726   1.8925400527  -2.2868399420
H   -1.5761059382   0.7392930991  -3.4164600179
H   -1.7984274914   2.4824646517  -3.6341558228
H   -6.5928349245  -0.9153157143   2.7312319802
H   -5.6310950665  -2.1202253627   1.8526359843
H   -4.8471029552  -1.0384269868   3.0245275240
H   -1.6335458501  -2.5248334496   1.0647867996
*