! 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   -1.1461218557   1.3507139957  -1.5451176353
O   -1.8348058614   1.3595453417  -2.8184603231
O   -0.7308237388   2.6096356161  -0.9527992209
O    0.5476211631  -0.2518589505   1.2863333369
O   -0.7178486899  -1.4710373284  -2.2626584023
O   -6.3868339883  -2.2434663239   1.3225132221
O    5.1551348572  -2.4915950921   0.8705861614
O    3.9564659098   1.9347560142   0.1546122981
N    0.2661034509   0.4879426231  -1.6744260842
N   -0.1496969606   1.7363298290   2.1261044262
N   -5.4095041211  -1.1499185344  -0.4393066628
N    1.4374679660  -1.5130706998  -1.5840518690
N    3.2963898521  -2.0061288525  -0.3690955551
N    2.7246968220   0.2464860629  -0.7755252660
C   -2.1299210503   0.4490854671  -0.3742127464
C   -1.7032557616   0.2826399879   0.9417296001
C   -3.3524278744  -0.0258091166  -0.8081914197
C   -4.1984424971  -0.6943225368   0.0746334087
C   -2.5578168027  -0.3877404311   1.8049739107
C   -0.3231224778   0.5983656929   1.4488835883
C   -3.7904514432  -0.8680906436   1.3954777652
C   -1.1495019348   2.7747196652   2.2500138964
C    1.1451529631   2.0734401379   2.6816656237
C    0.2588963231  -0.8698137392  -1.8654899064
C    2.5305518242  -1.0573499941  -0.8720350558
C   -6.3825346462  -1.8641422322   0.1671261555
C    4.3397141845  -1.5963441438   0.3390280284
C    3.7486962136   0.6408396478  -0.0278319112
C    4.6198259665  -0.2549016001   0.5678646225
C    4.8742368606  -3.8780470413   0.6906443962
C    3.0872872656   2.8720114801  -0.4733106802
H   -3.6586445364   0.1136306155  -1.8362801984
H   -2.2577576077  -0.5439484678   2.8328720130
H   -4.4126342037  -1.3782852980   2.1114391635
H   -5.5827069427  -0.9364417393  -1.4112726199
H   -0.8170553039   3.6853814814   1.7510752278
H   -1.3171879297   3.0057621603   3.3022871106
H   -2.0991577698   2.4771237585   1.8173715170
H    1.5255785816   2.9904537635   2.2288992263
H    1.0579039979   2.2423634432   3.7555308834
H    1.8593412192   1.2742513718   2.5155441338
H    1.3884310968  -2.5183982185  -1.6841734044
H   -7.2058748050  -2.0732138376  -0.5263531473
H    5.4592322844   0.0668542084   1.1662820111
H    5.6613580340  -4.4066154893   1.2208584325
H    4.8982646142  -4.1622128378  -0.3608225756
H    3.9095752456  -4.1521697812   1.1165102175
H    3.4360048250   3.8525547586  -0.1622572373
H    2.0524428256   2.7530057412  -0.1507599483
H    3.1367934428   2.8034855509  -1.5599769397
H    1.1278942107   0.8934254557  -1.2760128477
*