! 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   -0.6457234872   1.5087115351  -1.7527385809
S    4.9460552406  -0.2343862448   0.3355149042
O   -0.0915567158   1.4616712319  -3.0878194820
O   -1.8227403869   2.3159813758  -1.4915498159
O   -1.5183859929   3.6940481374   1.4452963715
O    5.4766979606   0.4930985845   1.4809616034
O    5.6756260439  -1.3785031462  -0.1916479961
O   -1.6732326427   1.4609239980   1.4194537158
O    0.9074842755  -0.9947617330  -1.7637987278
O   -3.3022890739  -5.3445421237   1.3093771164
O   -4.9640157670  -1.0924376308   0.4828497198
N    4.8350372674   0.8464747282  -0.8997325476
N   -1.0864922361  -0.0217385187  -1.2797427473
N   -0.6788056565  -2.2508089150  -0.7696817744
N   -1.9823820905  -3.7968415284   0.2652774454
N   -2.8297428594  -1.6312197721  -0.1426455363
C    0.6348655876   1.9932574462  -0.6255805055
C    2.9743165587   2.3585332009  -0.2220933060
C    4.4054666074   2.2185085066  -0.6663236098
C    1.9461442912   1.9357483105  -1.0591121192
C    0.3094888985   2.5013017069   0.6334033303
C    2.6559905028   2.8746712228   1.0243631204
C    1.3351907872   2.9594577721   1.4441347853
C   -1.0771977639   2.4819400232   1.1880552166
C    3.3150298356  -0.8069900433   0.7520361720
C   -0.2144966293  -1.0765392530  -1.3061814106
C   -1.8917136755  -2.5610425732  -0.1897853343
C   -2.8216759804   3.8069261312   2.0299138287
C   -3.1381038054  -4.1248807828   0.8259472570
C   -3.9850162397  -1.9780801804   0.4176238519
C   -4.2057819921  -3.2423028663   0.9353891059
C   -2.2300252566  -6.2793884164   1.2147694365
C   -4.7582529869   0.2117185126  -0.0569348500
H    5.0742676069   2.6837424974   0.0545498843
H    4.5568207768   2.7429100876  -1.6090256982
H    2.1788568870   1.5621549698  -2.0471441816
H    3.4420475109   3.2179682616   1.6843678828
H    1.1127360879   3.3631828098   2.4225612762
H    4.5125273551   0.4296428018  -1.7661252818
H   -1.9941400376  -0.1600075799  -0.8124586820
H    3.4256036299  -1.5791214911   1.5126291360
H    2.8401762580  -1.2288120586  -0.1302468142
H    2.7155234022   0.0069558926   1.1514875885
H   -3.0016118294   4.8704316749   2.1489638198
H   -2.8616146866   3.3195678015   3.0028192713
H   -3.5827372870   3.3832168115   1.3756368193
H   -5.1435195441  -3.5235112562   1.3913170329
H   -1.3473378554  -5.9374543458   1.7539478457
H   -1.9636070064  -6.4834647931   0.1783198110
H   -2.5973792539  -7.1923876366   1.6747463110
H   -3.9626776410   0.7400234865   0.4674719327
H   -4.5418722305   0.1770099835  -1.1247592805
H   -5.6934240466   0.7430535726   0.0953291295
H   -0.0112490953  -3.0101351723  -0.7952578195
*