! 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   -1.0150994064   1.6400345870  -1.6883711909
O   -3.6688371244  -1.3005301657  -1.6676743299
O   -0.8538227269   2.9932712290  -1.2042227329
O   -0.9698311877   1.3707080136  -3.1056142407
O   -0.4424590469  -1.2759632926  -1.5137264318
O    3.5843403306   2.8680745181   0.9258112570
O    5.6291072353  -1.2556729165   1.5275935152
N   -2.4290011020   0.9967844133  -1.1660447423
N    0.1793640817   0.8161842096  -0.8793416039
N    1.5158945665  -1.0222075845  -0.4173373036
N    2.5305305864   0.9538098197   0.2660504588
N    3.5666895259  -1.1430426483   0.5579616367
C   -3.4049632605  -3.0387232881  -0.1136012987
C   -2.8675178117  -4.0176158817  -1.1347929980
C   -4.3133617401  -4.0074243715  -0.8382204845
C   -3.4445549890  -1.6176515928  -0.5079542985
C   -3.1867204978  -0.5802752308   0.5249026326
C   -2.6812098315   0.6895876783   0.1804658744
C   -3.4750492124  -0.8408821225   1.8652764206
C   -2.4440663360   1.6318924043   1.1757384573
C   -3.2533267089   0.1040993616   2.8498687232
C   -2.7225950627   1.3359451922   2.4993581838
C    0.3590433792  -0.5382526179  -0.9842614597
C    2.5789889334  -0.3633616819   0.1604796694
C    3.5832729324   1.5535005785   0.8123812923
C    4.6070889939  -0.5337402649   1.1081674790
C    4.6827763319   0.8457522079   1.2666628623
C    2.4620353516   3.6044337375   0.4468992209
C    5.5837237318  -2.6713552032   1.3734219166
H   -3.1772693560  -3.2660724279   0.9173267227
H   -2.5287263111  -3.6076403020  -2.0769535862
H   -2.2613080769  -4.8230502541  -0.7422281466
H   -4.7302979619  -4.8073637729  -0.2409441182
H   -4.9870089099  -3.5901754669  -1.5755941916
H   -3.9000849509  -1.7942881365   2.1471507523
H   -2.0699751717   2.6133577626   0.9227863766
H   -2.8238096979   0.3154510564  -1.8181543280
H   -3.4949011786  -0.1187678127   3.8799503247
H   -2.5409263144   2.0868802662   3.2567682191
H    1.6182759448  -2.0268648676  -0.4750682272
H    5.5395331295   1.3312285115   1.7103970119
H    2.7015926265   4.6503040026   0.6194795601
H    1.5530760908   3.3576177688   0.9970017105
H    2.3044668913   3.4532544338  -0.6216485336
H    4.7527968873  -3.1114409831   1.9246907008
H    6.5200288493  -3.0402900973   1.7839960641
H    5.5133823369  -2.9615837459   0.3251173689
H    0.9340377307   1.3591122462  -0.4349834840
*