! 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   -2.1206857641  -0.4856807274   0.0952560865
O   -0.5797669921  -0.6073639816   0.6535950970
O   -2.0534383941  -0.1241386881  -1.2987560917
O   -2.8831293611   0.3067340375   1.0255362454
N    2.0559071660   2.4132124282   0.1931271599
N   -0.1666772892   1.6188103175   0.3447929438
N   -2.5746355841  -2.0432715781   0.2268523738
N    0.2763468420   3.8502751368   0.0471103532
C    2.1367210135  -1.3376775775   0.6742406804
C    2.1763121280  -2.0830056594  -0.6611099175
C    1.6590505599   0.0775422755   0.5362908304
C    2.6277222826  -3.5286534631  -0.5095629335
C    2.5082600496   1.1774224014   0.3647226457
C    0.3156540902   0.4146105590   0.4988064342
C    2.6732878930  -4.2721325474  -1.8351698627
C    0.7315827426   2.5924668296   0.1890457248
C    3.9916328673   0.9952066552   0.3598659367
C   -1.1138332144   4.1726538470  -0.1964668725
C   -1.9007617372  -2.9948885363  -0.6555304380
C   -2.7757809063  -2.5579470972   1.5811689587
C   -1.6002664030   3.8240771121  -1.5931531180
H    1.4985244013  -1.8840097525   1.3727078825
H    3.1331852869  -1.3485999189   1.1205469855
H    2.8471235753  -1.5595101859  -1.3501237759
H    1.1855698737  -2.0564543819  -1.1260339042
H    3.6160951641  -3.5514226206  -0.0410266492
H    1.9534408975  -4.0479859389   0.1785619925
H    3.3589871621  -3.7920133222  -2.5357279394
H    3.0056092171  -5.3027159107  -1.7048412894
H    1.6893992376  -4.3016588201  -2.3073563555
H    4.4936206012   1.9322929927   0.1327448426
H    4.2994855216   0.2527396408  -0.3774229626
H    4.3466315690   0.6455831204   1.3310064120
H    0.9650414631   4.5383925561  -0.2092102957
H   -1.7313654990   3.6711315934   0.5476236965
H   -1.2229975960   5.2418356732  -0.0210050999
H   -1.7987576324  -2.5991022205  -1.6610641748
H   -2.5215400162  -3.8854829929  -0.7154002783
H   -0.9187362832  -3.2862081317  -0.2765723606
H   -3.3569423433  -3.4733076632   1.4999054326
H   -1.8340719469  -2.7903579880   2.0821645019
H   -3.3450636048  -1.8614458529   2.1883671887
H   -2.6386330607   4.1349291543  -1.7146007546
H   -1.5520404943   2.7508546640  -1.7742964122
H   -1.0100910591   4.3310922781  -2.3572404386
*