! 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   -2.4105317486   0.5564218869  -0.9588802513
O    4.7277737549  -0.4914083736  -0.3254048603
O   -2.6582794821   0.1467091641  -2.3235839318
O   -3.0365872429   1.7593343990  -0.4440252458
O    1.2509646270   2.4241049259   0.1042913511
O   -0.1135434894  -1.2398496324  -1.4197582879
O   -1.6138102830   1.1773217665   2.0438474016
O   -3.6902534613   1.1909480801   2.8751240432
N    3.2368045663   1.2181047217   0.0026447601
N    1.4453169508   0.2168666373  -0.6457203092
N   -0.7724055207   0.8364823725  -0.7742915665
N    2.4588336183  -0.7010846594  -0.7988432908
C   -2.7926717214  -0.8012452856   0.1140262445
C    3.4997794796  -0.0622801889  -0.4003686771
C   -3.0080449495  -0.6039692188   1.4801290817
C    1.8990112553   1.4227214748  -0.1443926164
C    0.1517686387  -0.1468372750  -0.9880924529
C    5.0070939493  -1.8407152900  -0.7616924208
C   -2.9914163787  -2.0427457587  -0.4706805014
C    5.0370532663  -1.9770801255  -2.2682524024
C    4.1933631747   2.1816659899   0.5043006914
C   -3.4293367967  -1.6814905554   2.2464715706
C   -3.3844182039  -3.1134666796   0.3170849840
C   -3.6023876382  -2.9325728397   1.6720988522
C   -2.8295652089   0.6962202416   2.1923605192
C    6.0119626172  -1.0300813202  -2.9498328074
C   -1.3237858799   2.4402865979   2.6543027560
H   -0.4921806913   1.7227195866  -0.3506459256
H    4.2846344435  -2.5221385015  -0.3094383929
H    5.9862140844  -2.0524804105  -0.3361391713
H   -2.8529832427  -2.1847553730  -1.5319460572
H    5.3255016026  -3.0124813404  -2.4663759954
H    4.0353385156  -1.8571694064  -2.6838378118
H    3.6685392262   3.1047497383   0.7289656708
H    4.6620641180   1.8159651773   1.4141814535
H    4.9546415059   2.3877789723  -0.2436660698
H   -3.6099354068  -1.5479959046   3.3044572055
H   -3.5302947141  -4.0830382375  -0.1375114441
H   -3.9171014656  -3.7631462519   2.2882744943
H    6.0577235850  -1.2324555725  -4.0197037258
H    5.7195751634   0.0139454759  -2.8325239174
H    7.0214475185  -1.1402968083  -2.5501460181
H   -0.2934728755   2.6640962434   2.3980630084
H   -1.4226076156   2.3844439093   3.7371071784
H   -1.9737180951   3.2233212314   2.2658905979
*