! 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 "WATER"
end
*xyz 0 1
S    1.7447818668  -1.1379367116   1.4494649411
O    1.7418623654  -0.1321261773   2.4862872229
O    2.1180253573  -2.4933200487   1.7840614406
O    2.3243776528   2.8736543759  -0.9169975194
O    0.9372339727   1.7908994580   0.4702359877
O    0.6920065777  -2.6103609625  -0.8323870330
O   -3.0437870054   1.5203575232   2.0659285549
O   -5.5573123646  -0.0453176999  -1.5073343605
N    3.7259541727  -1.3264887251  -0.4643308665
N    0.2194753231  -1.1206415090   0.8118927053
N    4.3639469990  -0.6348361760  -1.3979524559
N   -1.3623003356  -1.6794008070  -0.7958196638
N   -2.1795888665  -0.0656117028   0.6626001985
N   -3.4569458395  -0.8745606083  -1.1502800685
C    2.7610115309  -0.5894127098   0.1165257271
C    2.7845345147   0.6630091216  -0.4826210877
C    3.8148222163   0.5613461388  -1.4224785376
C    4.1237196077  -2.7068940971  -0.2406944919
C    1.9098884074   1.8131464501  -0.2421099394
C   -0.0971863721  -1.8550295562  -0.3014412979
C    1.5409189088   4.0793613573  -0.8391968399
C   -2.3734935960  -0.8283934517  -0.3985960372
C    0.3268205624   4.0288392866  -1.7353131319
C   -3.1785080234   0.7422234538   1.0062861769
C   -4.4412966302  -0.0593954881  -0.7983097531
C   -4.3639751747   0.7958040785   0.2941951521
C   -1.8345956772   1.4600635429   2.8218049057
C   -5.6777442589  -0.9162981019  -2.6302766800
H    4.1665868460   1.3075552548  -2.1159360918
H   -0.4568323275  -0.4122797655   1.1329594753
H    4.8871949813  -2.9317278008  -0.9765721612
H    3.2830596560  -3.3766906621  -0.3855966037
H    4.5403463881  -2.8380114959   0.7529858602
H    2.2230753133   4.8628482402  -1.1609379933
H    1.2661035327   4.2780397603   0.1964302159
H   -0.1728983898   4.9971606728  -1.7028347262
H    0.6047910136   3.8340168614  -2.7704814845
H   -0.3920536521   3.2753650988  -1.4178438294
H   -5.1737254571   1.4541588438   0.5713785408
H   -1.9767368442   2.1421267483   3.6549755416
H   -1.6535863658   0.4589596478   3.2133238839
H   -0.9787241054   1.7913684206   2.2350219746
H   -4.9163418421  -0.7141017730  -3.3825442641
H   -5.6245562727  -1.9634999809  -2.3345839409
H   -6.6583354494  -0.7146306598  -3.0519512877
H   -1.5649048693  -2.2327379637  -1.6179210005
*