! 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   -2.3575137829   0.5586702830  -1.0981873488
O    4.7363262978  -0.6273026477  -0.3007248815
O   -2.6226957113   0.0658335717  -2.4305196427
O   -2.9576531732   1.7979269483  -0.6477155415
O    1.3299028087   2.3919556863  -0.0799725204
O   -0.0923063102  -1.3018916814  -1.4853667050
O   -3.3517457701   1.3011979584   2.8594439542
O   -1.3505059696   1.3393390489   1.8678344765
N    3.2844226168   1.1345137688  -0.0848513508
N    1.4840573932   0.1528847858  -0.7405528652
N   -0.7143756871   0.8160970076  -0.9403871545
N    2.4778987255  -0.7936401102  -0.8294800210
C   -2.7519687254  -0.7257622380   0.0611116167
C    3.5233087006  -0.1667847721  -0.4269004063
C   -2.8491761672  -0.4605729048   1.4296075987
C    1.9538816396   1.3672208477  -0.2746367074
C    0.1883602088  -0.1989186646  -1.0950554882
C    4.9759657604  -2.0088171272  -0.6449635621
C   -3.0772167819  -1.9706314540  -0.4525318171
C    5.0887722983  -2.2298449018  -2.1374849387
C    4.2498087991   2.0950771550   0.4000129751
C   -3.2776918798  -1.4782564623   2.2711925413
C   -3.4861321262  -2.9796844957   0.4065086365
C   -3.5848020707  -2.7333046370   1.7644217254
C   -2.4272219441   0.8321196623   2.0477682674
C    6.1676472476  -1.3896368971  -2.8022440528
C   -3.0371714875   2.4897527661   3.5919421235
H   -0.4278870339   1.6932626254  -0.5021331262
H    4.1944079622  -2.6319266996  -0.2056982563
H    5.9161403317  -2.2428540063  -0.1474596845
H   -3.0236535761  -2.1619265692  -1.5141239279
H    5.3154006178  -3.2917292861  -2.2658158797
H    4.1234521483  -2.0672591979  -2.6210917326
H    5.0344980443   2.2539015202  -0.3363211887
H    3.7404282879   3.0384794668   0.5731380047
H    4.6889705355   1.7585936837   1.3364375802
H   -3.3570651965  -1.3010293692   3.3352047126
H   -3.7330455534  -3.9530207794   0.0057453805
H   -3.9065079474  -3.5158847943   2.4379389790
H    5.9505865387  -0.3222497457  -2.7470965465
H    7.1437854672  -1.5541831429  -2.3417692552
H    6.2565362060  -1.6446281481  -3.8584356590
H   -2.1603017223   2.3471091944   4.2225809131
H   -3.9024432219   2.6902698248   4.2163995191
H   -2.8714155852   3.3327565074   2.9221019618
*