! 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   -2.0295276933   1.0024641790   1.4425737615
O   -1.8838129802  -0.0292224967   2.4429842010
O   -2.6964288256   2.2365461142   1.7808376211
O   -1.1304316536   2.7725551415  -0.7013362828
O    5.1708774430   0.5494541051  -1.7501072338
O    3.0599804887  -0.9856226541   2.0867655836
N   -3.8687701745   0.8340968906  -0.6163541553
N   -0.4882765317   1.3155105706   0.9169590171
N   -4.2585977795   0.0630174721  -1.6142905726
N   -1.3462532937  -2.9885190798  -1.0162947832
N   -0.3747484381  -1.6534947035   0.4323036709
N   -0.2320153722  -3.4783049633  -0.5476253984
N    1.0170175120   2.0820026543  -0.6808765200
N    0.3625829586  -2.7063180791   0.3129513981
N    3.0989747768   1.3347427086  -1.2047036552
N    2.0285758217   0.5511609592   0.7452119324
C   -2.8044538660   0.3040691431   0.0243638070
C   -2.4915644774  -0.8875779414  -0.6136214842
C   -3.4471707908  -0.9736717234  -1.6329797577
C   -1.4219368389  -1.8321720946  -0.3853827348
C   -4.5865524021   2.0712657600  -0.3755203257
C   -0.2615278573   2.1059987726  -0.1812589654
C    2.0928271893   1.2823437333  -0.3522504903
C    0.2843516152  -4.7692736437  -0.9362652484
C    4.1329684546   0.5514874196  -0.9336277627
C    3.0703614530  -0.2328635915   1.0042089041
C    4.1808525813  -0.2826893607   0.1771584526
C    5.1377680092   1.3813454607  -2.9059381004
C    1.9814151774  -0.8647639948   3.0117204650
H   -3.5584810281  -1.7493804843  -2.3741581080
H    0.2671229811   0.6809718883   1.2164433748
H   -5.0793462317   2.0569279769   0.5926614073
H   -5.3385554357   2.1500947785  -1.1533810817
H   -3.9179619981   2.9241018955  -0.4388548688
H   -0.3900430733  -5.5522377664  -0.5984038931
H    1.2577816150  -4.8996604833  -0.4754625439
H    0.3822604256  -4.8076845407  -2.0173053633
H    5.0289132150  -0.9180953399   0.3867621344
H    5.0757529735   2.4374403359  -2.6425090577
H    4.3066498941   1.1267763476  -3.5639526652
H    6.0742329800   1.1975378123  -3.4262520199
H    1.9084681348   0.1475346117   3.4113401613
H    2.2156671348  -1.5482832919   3.8237352997
H    1.0283723563  -1.1544928380   2.5709261225
H    1.1468579794   2.6460890555  -1.5107477323
*