! 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   -0.5245729077   1.9200181539   1.2832913580
S    5.2053538141  -0.1335042451  -0.3891951829
O   -1.7037269227   2.6636780631   0.8747228598
O    0.1131189059   2.2276534417   2.5459535369
O   -1.5778738517   0.8789034377  -1.5645802077
O    5.8707006675  -1.0751800281   0.4993596005
O    5.8669884346   0.2889617106  -1.6157296409
O   -1.5714681726   2.8746302221  -2.5742670656
O    1.0267126216  -0.5857908958   1.5482543702
O   -3.6906019834  -5.2092085166  -0.0547694691
O   -5.1999652752  -0.9097831786   0.8182622315
N    4.9489246768   1.2244889377   0.5038277580
N   -1.0283371281   0.3404576682   1.2927360077
N   -0.7135545462  -1.9459285374   1.0754278228
N   -2.1917780266  -3.5759117315   0.5035496445
N   -2.9658644187  -1.3884818950   0.9349056941
C    0.7003920153   2.0525041278   0.0041721747
C    3.0172268490   2.3989780622  -0.5424263046
C    4.4580141788   2.4513770691  -0.1084543632
C    2.0202834106   2.1675127331   0.3996060994
C    0.3354201060   2.1885573794  -1.3373237852
C    2.6577756751   2.5565679222  -1.8716642064
C    1.3298946614   2.4640332947  -2.2633269154
C   -1.0503460305   2.0454344486  -1.8729539409
C    3.6382978594  -0.8428881486  -0.8296726954
C   -0.1598324298  -0.7155044533   1.3294650117
C   -2.0206807396  -2.3068584310   0.8227112496
C   -2.8798865731   0.5907436353  -2.0851976550
C   -3.4417626029  -3.9543238809   0.2749682479
C   -4.2153411281  -1.7857352102   0.7092555245
C   -4.5260287917  -3.0889565592   0.3664782076
C   -2.6046084847  -6.1260940218  -0.1740170901
C   -4.9078510847   0.4157652395   1.2538763061
H    4.5932071359   3.2350465841   0.6363659079
H    5.0999263167   2.7113944388  -0.9475666667
H    2.2833915223   2.0869545720   1.4456770902
H    3.4164690807   2.7506141047  -2.6186940057
H    1.0740546553   2.5850620903  -3.3070725464
H    4.5925384442   1.0277724339   1.4325850282
H   -2.0172685581   0.1365894910   1.0908133473
H    3.8390440691  -1.7844372029  -1.3393506969
H    3.0971821337  -0.1813084180  -1.5008736543
H    3.0509565280  -1.0292275246   0.0660666748
H   -2.8831374387   0.6248230041  -3.1735694276
H   -3.6248453551   1.2859228207  -1.7005303770
H   -3.1130591598  -0.4191199816  -1.7635916407
H   -5.5403687193  -3.4116792764   0.1842770379
H   -2.0745738019  -6.2483717264   0.7696107036
H   -1.9013962617  -5.8184522600  -0.9469030445
H   -3.0533148829  -7.0739980757  -0.4569888169
H   -4.2860790931   0.9532082133   0.5375355353
H   -5.8668421358   0.9204951485   1.3229819620
H   -4.4291172186   0.4242459893   2.2324192151
H   -0.0466205745  -2.7060652914   1.0556683495
*