! 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    1.0803202224   1.0092034330  -2.0334543817
O    1.6578882075  -0.4342468673  -2.4459753738
O    1.2402995144  -2.1944833715  -0.5225457973
O    2.1776193841   1.8989205253  -1.7673913959
O    0.1092827231   1.2814907943  -3.0588356341
O   -4.0993686720   1.2148021910   3.9116572937
O   -4.1617238352   1.0100128205  -0.7224636660
O    1.9136461602   0.6052855868   0.8331226254
N    0.2002623556   0.7640643104  -0.6663882790
N   -0.2004489521   0.6546693109   1.6131116289
N   -2.1426042984   0.9161885760   2.7660787643
N   -2.1817468587   0.8203583711   0.4080554239
C    2.7640326210  -0.9704360868  -1.7855859148
C    2.5240238428  -1.9236224225  -0.7928381091
C    4.0385725140  -0.6058319580  -2.1602431888
C    3.6215904615  -2.5102696745  -0.1718750237
C    5.1270996927  -1.1955851238  -1.5296920748
C    4.9095930271  -2.1416143167  -0.5418280734
C    0.9372201476  -3.0754847290   0.5555432751
C    0.7285303934   0.6682050574   0.6007368148
C   -1.5727081516   0.8024566937   1.5817147394
C   -0.5622827045  -3.1965261116   0.6484395028
C   -3.4590350328   1.0788189111   2.7636595702
C   -3.5027421979   0.9805694218   0.4221699263
C   -4.2162544350   1.1206775109   1.5990431083
C   -3.3578421361   1.1952630813   5.1296987522
C   -3.4382351288   0.8748845212  -1.9438112002
H    4.1846370687   0.1235600846  -2.9456937770
H    3.4884933246  -3.2522222847   0.6031419860
H    6.1316147527  -0.9166824716  -1.8148759738
H    5.7497459744  -2.6086014681  -0.0455609070
H    1.3537585717  -2.6800988783   1.4871016199
H    1.3852853989  -4.0577095027   0.3776742619
H   -0.8307547086   0.7604841827  -0.7450453036
H    0.2038323577   0.6136566535   2.5395133966
H   -0.8174074197  -3.8577779520   1.4756210608
H   -1.0360613984  -2.2327023371   0.8358015105
H   -0.9872490344  -3.6197791479  -0.2615138624
H   -5.2877886757   1.2548710327   1.6111855867
H   -2.8690137242   0.2346605055   5.2877711595
H   -2.6133034557   1.9895732616   5.1618417796
H   -4.0874546850   1.3583478772   5.9178049962
H   -4.1850520225   0.9073067827  -2.7319494046
H   -2.7392403227   1.6987409113  -2.0894853403
H   -2.9110399971  -0.0776982415  -1.9971177431
*