! 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    1.5260794089   0.8870657584   2.0613783997
O    1.9259574930   2.2614238420   2.2615932914
O    1.2659064351   0.0450770993   3.2090917853
O    4.2281135078   0.9330161015  -1.0663774766
O    0.8405468023   1.9268640346  -0.6215704142
O   -5.6203434335  -0.1041177711  -1.2626669706
O   -3.4489869922  -1.2417253881   2.6780124552
N    2.6763863836   0.2216493100   1.1011369431
N    2.9441611947   0.7277720415  -2.9044835346
N    0.1116456891   0.7865274653   1.2017855063
N   -1.2779525230   1.1388961259  -0.6192707596
N   -3.4426810293   0.5198128166  -0.9493351580
N   -2.3472375205  -0.0654074462   1.0564734387
C    2.4241596014  -0.9103557293   0.2995338638
C    2.7123011639  -0.8714292050  -1.0731664026
C    3.3318681376   0.3445929182  -1.6819800562
C    1.9044872946  -2.0688092897   0.8657724551
C    2.5282252969  -2.0258988538  -1.8298769286
C    1.6887130466  -3.1914606724   0.0834492189
C    2.0151845012  -3.1804100291  -1.2636576252
C    3.6452112145   1.8290359679  -3.5385062827
C    1.6650821518   0.4006241172  -3.5072880558
C   -0.0438180794   1.3272453409  -0.0456523511
C   -2.4021551605   0.4984373557  -0.1381891844
C   -4.5368701609  -0.0841692882  -0.5056211050
C   -3.4523687315  -0.6656058732   1.4882788720
C   -4.6109743141  -0.7088370411   0.7339263207
C   -5.5834051141   0.5157659375  -2.5467776463
C   -2.2569451727  -1.2073272992   3.4601619601
H    3.2854535380   0.9144741924   0.6691982943
H    1.6923985662  -2.1133910712   1.9244111964
H    2.7930323367  -2.0268444332  -2.8788454716
H    1.2868820105  -4.0855970305   0.5401473278
H    1.8773592732  -4.0645553300  -1.8702985456
H   -0.6945447727   0.2873549835   1.6078709172
H    4.7140351212   1.7738670192  -3.3536284253
H    3.2770814183   2.7961796631  -3.1902511076
H    3.4861797711   1.7694535807  -4.6131377793
H    1.0503553085  -0.2077843321  -2.8535053312
H    1.1176337374   1.3219720865  -3.7095439975
H    1.7979062926  -0.1292823830  -4.4504978547
H   -5.5091113431  -1.1960085365   1.0836503326
H   -6.5747231193   0.3735420263  -2.9675484499
H   -4.8471095274   0.0469815063  -3.1985195735
H   -5.3752669180   1.5824912763  -2.4741133030
H   -1.9660773538  -0.1861233647   3.7069784497
H   -1.4344512105  -1.7213482147   2.9621255994
H   -2.4932833528  -1.7354870961   4.3793273634
H   -1.3785115769   1.5536946655  -1.5362659607
*