! 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   -1.4123545547   2.0625701959  -1.7872169032
O   -2.1960813902  -1.4556560112  -0.8069547048
O   -1.0837325237   3.2540703434  -1.0427081080
O   -1.8209531209   2.1129025285  -3.1651255998
O   -0.4183777214  -0.3905383352  -3.3078764631
O    1.9987573419   1.2285686119   2.2297680492
O    4.2684866911  -2.6380578206   1.0215463104
N   -2.6065297138   1.2682900417  -0.9627221520
N   -0.0376478557   1.1294985458  -1.6418466122
N    1.2442576852  -0.7911051802  -1.8394848089
N    1.6434183173   0.2753546834   0.1858599877
N    2.7804786185  -1.6967014279  -0.4281367285
C   -0.7716954208  -2.2492786281   0.8902380961
C   -0.2303837462  -3.3572711550   0.0291010093
C   -1.2877268278  -3.6741607110   1.0117755877
C   -1.6892121156  -1.2602095104   0.2849479420
C   -2.0112887172  -0.0324605752   1.0625794388
C   -2.4694196226   1.1449793929   0.4444618001
C   -1.9106984713  -0.0560256899   2.4548954825
C   -2.7923867395   2.2528670795   1.2174638279
C   -2.2364460934   1.0501005160   3.2196921873
C   -2.6734156920   2.2090915000   2.5967679744
C    0.1986457523  -0.0357437422  -2.3317695707
C    1.9205679751  -0.7183990282  -0.6423318324
C    2.2619530852   0.2691938561   1.3628525303
C    3.3983228466  -1.6854514230   0.7438795784
C    3.1686945595  -0.7160269146   1.7151853322
C    1.0820140475   2.2574450732   1.8651159015
C    4.5243316476  -3.6427312432   0.0438007339
H   -0.1390003273  -1.9052884785   1.6974308983
H   -0.4911567986  -3.3460835815  -1.0209498683
H    0.7809589289  -3.6734024899   0.2448410907
H   -1.0234709129  -4.2026764964   1.9178821897
H   -2.2890543040  -3.8657980092   0.6478685553
H   -1.5906867273  -0.9594109189   2.9558098813
H   -3.1594590323   3.1474710359   0.7346075997
H   -2.8777152991   0.4059377346  -1.4308670466
H   -2.1556193123   1.0034789885   4.2971013720
H   -2.9357930624   3.0792221288   3.1834348332
H    1.4637332457  -1.6029111901  -2.4016080452
H    3.6705635208  -0.7245352381   2.6716461027
H    0.1033059991   1.8550445893   1.6067336743
H    1.4632463409   2.8591804029   1.0391434111
H    0.9810525372   2.8885343781   2.7438786346
H    5.2588496480  -4.3069557857   0.4915636396
H    4.9352830435  -3.2191414191  -0.8726481029
H    3.6261651386  -4.2122211153  -0.1962044231
H    0.5195772468   1.2661020427  -0.7851631860
*