! 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    1.8399216947   0.7482447708   1.2632100554
O    2.0903988530   0.9143261470   2.6784419849
O    1.8755446168   1.9011523502   0.3811740975
O    1.2405029302  -0.0493466735  -1.7659367991
O    3.1216306643   0.7640481043  -2.6575865740
O   -2.9501426520   2.3462745016  -0.9146262220
O    0.5956333035  -1.7862155815   2.2289531306
N    0.3155667053   0.1319782384   1.0464343593
N   -1.3955811620  -1.4182371908   1.2249747115
N   -3.5148897813  -1.3504212098   0.4097782493
N   -2.0863626170   0.4925038961   0.0962210184
N   -4.2984854436   0.6019904778  -0.6870828337
N   -5.6341730306  -1.2236987861  -0.4687267558
C    2.9683798590  -0.4770367922   0.6504115707
C    3.2494184349  -0.5905768436  -0.7128814563
C    3.6713142455  -1.2187186181   1.5876156025
C    4.2580475061  -1.4572396265  -1.1123825598
C    4.6546255449  -2.1008193712   1.1672393344
C    4.9494260416  -2.2167936750  -0.1802398295
C    2.5426331703   0.1447402582  -1.8041677824
C   -0.1038299308  -1.0627527911   1.5561651557
C   -2.3669585154  -0.7270115778   0.5450552042
C   -4.4571011950  -0.6545949035  -0.2418048374
C   -3.1093567065   1.1135177913  -0.4851198727
C   -1.7144148731   3.0440445665  -0.6932240907
C    0.4577668876   0.5546031165  -2.7981232842
C   -1.5667659372   3.5550408497   0.7205396548
C   -6.0283431446  -2.5544418883  -0.0804165613
H    3.4697358473  -1.1099264240   2.6430818867
H   -0.3548611709   0.6680870058   0.4764220364
H    4.4975017962  -1.5509212005  -2.1632557228
H    5.1956546826  -2.6832577715   1.9001222404
H    5.7244018033  -2.8939401522  -0.5128206286
H   -0.8670381657   2.4205712614  -0.9831829305
H   -1.7539930754   3.8767657656  -1.3932468153
H   -6.3148121380  -0.6530147793  -0.9452634837
H    0.5747571475   1.6379211818  -2.8108998870
H    0.7232526241   0.1541803527  -3.7766543319
H   -0.5741517898   0.2959417322  -2.5795189757
H   -2.3996420599   4.2026649206   0.9953085339
H   -1.4951019514   2.7555551423   1.4569533670
H   -0.6525443699   4.1462283859   0.7840400722
H   -6.7983873908  -2.5253801056   0.6917032080
H   -5.1750092795  -3.1032643514   0.3043610327
H   -6.4253781586  -3.0918812786  -0.9410668860
H   -1.6783488183  -2.3259024660   1.5716995008
*