! 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   -1.5234108133  -1.3579960338   0.6333867575
O   -0.4713125563  -0.7982715834  -0.4923537911
O   -1.1647988700  -0.7541538942   1.8931062546
O   -1.4677260346  -2.7841759205   0.4450408389
N    1.8395132170   2.4682802259   0.0588731127
N   -0.2355180690   1.4643674839  -0.4710503454
N   -2.9958321862  -0.8339999687   0.1846156172
N    0.0532987966   3.7451863561  -0.5729220956
C    2.1845519420  -1.2764847706   0.4243140830
C    2.6134115478  -1.9842284357  -0.8627158314
C    1.6197898548   0.0916671874   0.1787307587
C    3.2033618709  -3.3711970109  -0.6294793340
C    2.3626664977   1.2776331403   0.2990666896
C    0.3168671544   0.3013825513  -0.2353438833
C    2.2337690235  -4.3533891089   0.0141741216
C    0.5561686009   2.5265086727  -0.3155456865
C    3.7986952667   1.2481720750   0.7141140664
C   -1.3259015770   4.0175020346  -0.9019602122
C   -3.5187267696  -1.3430155248  -1.0794946889
C   -3.3410430733   0.5588775561   0.4503943140
C   -2.2224970049   4.1863561888   0.3139515092
H    1.4544776833  -1.8881982177   0.9576313019
H    3.0414018117  -1.2042460733   1.0978711753
H    3.3476538745  -1.3630295396  -1.3842584921
H    1.7537489873  -2.0677892902  -1.5338671009
H    3.5327185449  -3.7716080199  -1.5920354224
H    4.1044647644  -3.2883582776  -0.0135236342
H    1.2886562184  -4.3950953361  -0.5319296088
H    2.6495071251  -5.3620037349   0.0302995932
H    2.0007581933  -4.0880986747   1.0462650889
H    3.9079112931   0.8737187474   1.7337202209
H    4.2255518094   2.2477627060   0.6733386262
H    4.3886120365   0.5950350378   0.0692410010
H    0.6612204237   4.5235065815  -0.3772434237
H   -1.3422228867   4.9280883873  -1.5016864642
H   -1.7004220788   3.2178183142  -1.5403675028
H   -3.1174906792  -0.8016097509  -1.9394291746
H   -4.5997499706  -1.2174627124  -1.0654741189
H   -3.3132779215  -2.4031660756  -1.1943750875
H   -4.4271270279   0.6315668873   0.4450938270
H   -2.9950719509   0.8656307682   1.4326193346
H   -2.9358619986   1.2332274415  -0.3051738523
H   -3.2517895680   4.3727969362   0.0034364929
H   -1.9020021920   5.0295390368   0.9275819353
H   -2.2187832445   3.2946328715   0.9410439247
*