! 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
I    4.9033292460   0.8141270519  -0.5497037357
S   -0.1169504436  -0.6467879510   1.7353938532
O   -0.7666270004  -1.9302032679   1.9139488420
O    0.6215704704  -0.0491443940   2.8245432606
O   -0.5570480806  -3.4977403584  -1.1996411047
O   -1.7293156870  -1.6148457871  -0.9154348999
O   -0.0412878334   2.2007151355   0.9197631803
O   -5.5481746329  -0.8413344961   0.6364807155
N   -1.3435444993   0.3750074399   1.2790571625
N   -2.2204816479   2.3132762161   0.3433664310
N   -4.3003222785   2.7405292458  -0.4798675955
N   -3.8474493850   0.6640294161   0.5210250016
N   -5.9887900672   1.1102796430  -0.3341790688
C    0.9613522377  -0.7474706702   0.3248549395
C    0.6434295831  -1.5557899632  -0.7673143879
C    2.1733788466  -0.0809618351   0.4031310205
C    1.5770017447  -1.6816088626  -1.7857641833
C    3.0780108561  -0.2062557840  -0.6416115153
C    2.7864356580  -1.0046163122  -1.7347628587
C   -0.6860923425  -2.2140589078  -0.9437015417
C   -1.1206748762   1.6583432113   0.8615558053
C   -3.4991558621   1.8800015981   0.1246129097
C   -5.5383581029   2.3038251923  -0.6931698859
C   -5.1031321574   0.3341982126   0.2698439801
C   -1.7527245819  -4.2353581397  -1.4765983314
C   -6.4683171394   3.2107962926  -1.4158237975
C   -4.6633617192  -1.7437217018   1.3025355291
H    2.4116728749   0.5192819801   1.2689839176
H   -2.2719980762  -0.0327391249   1.1100224386
H    1.3618431822  -2.2998777127  -2.6467899840
H    3.4861093248  -1.1140542949  -2.5516069524
H   -2.0285610033   3.2570699345   0.0308160507
H   -2.4081806130  -4.2599681832  -0.6063892723
H   -1.4294949550  -5.2450180232  -1.7115609696
H   -7.5057078595   2.9637877590  -1.2036728545
H   -6.2769696225   4.2517511700  -1.1631159070
H   -6.3123962394   3.1031062742  -2.4919749861
H   -3.8410645099  -2.0430669225   0.6533021900
H   -4.2729013820  -1.3163421878   2.2262063078
H   -5.2633114796  -2.6171049613   1.5422682764
H   -2.2897189199  -3.8182167299  -2.3277991394
*