! 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    1.8733595640   0.6231390533   1.3967464811
O    2.1549812894   0.6741954255   2.8147775335
O    1.9160873949   1.8406129883   0.6069804755
O    1.2386651741   0.1291742302  -1.6929098915
O    3.1360378737   0.9985629693  -2.4932549402
O   -2.9186638651   2.3463381445  -0.7405223188
O    0.6062598144  -1.9361941314   2.2272858940
N    0.3328821796   0.0498204035   1.1610724258
N   -1.3917899034  -1.4965284994   1.2710002630
N   -3.4859107183  -1.4119617687   0.3949940784
N   -2.0782801083   0.4672550127   0.2345490863
N   -4.2502766785   0.5739089812  -0.6589322318
N   -5.5682023660  -1.2824829346  -0.5393833458
C    2.9629414224  -0.5714950082   0.6652585890
C    3.2340836765  -0.5598411472  -0.7043335158
C    3.6449048741  -1.4230478917   1.5213215652
C    4.2128133994  -1.4147130670  -1.1943101738
C    4.5954810843  -2.2921832592   1.0091485211
C    4.8813253946  -2.2845735487  -0.3456411851
C    2.5448840624   0.3023964627  -1.7106633945
C   -0.0936258812  -1.1685273939   1.6056597602
C   -2.3524198928  -0.7800733112   0.6038014826
C   -4.4102806073  -0.6973726188  -0.2613531201
C   -3.0813502645   1.0938264112  -0.3752368150
C   -1.7373782751   3.0586777272  -0.3407796883
C    0.4689913782   0.8610909635  -2.6487416399
C   -1.8642657693   4.4715151852  -0.8485159175
C   -5.9137860455  -2.6293906229  -0.1560183262
H    3.4520350955  -1.4100433942   2.5839961916
H   -0.3402131042   0.6333579685   0.6429302104
H    4.4460364433  -1.4114922406  -2.2508648132
H    5.1193361420  -2.9623854565   1.6766475278
H    5.6317374429  -2.9514900358  -0.7479198116
H   -1.6475485487   3.0418180865   0.7475231745
H   -0.8489601069   2.5822125822  -0.7609933217
H   -6.2592462108  -0.7165160300  -1.0046252482
H   -0.5676777299   0.5960926354  -2.4630337659
H    0.6044783331   1.9370852056  -2.5360569698
H    0.7302731803   0.5744079304  -3.6678023889
H   -0.9764309028   5.0325138017  -0.5565636505
H   -1.9368333543   4.5045262880  -1.9359759557
H   -2.7325534397   4.9757379594  -0.4238689855
H   -6.8517893949  -2.8889614999  -0.6418429833
H   -6.0484821981  -2.7302352103   0.9236521733
H   -5.1554806541  -3.3441895910  -0.4758150794
H   -1.6738402042  -2.4241986190   1.5610682906
*