! 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    0.0887694188  -2.8175518425  -0.0069122241
O   -0.4967373504  -3.3153146708  -1.2520476589
O   -1.2462624484  -2.0033726092   0.6324353857
O   -2.8160537910   1.2928273707   0.6555712841
O    2.7672083090  -1.9950522368   0.8533820100
O   -0.4668700771   1.8471572840  -2.9293194150
O    3.5058329706   4.0880588799  -2.0770945039
N   -4.0079105764  -0.6311229385   0.7533564565
N    0.9562795154  -1.4416383497  -0.4047427807
N   -0.1258327934  -1.7416288496   2.6148013611
N    2.7605300246   0.0014481284  -0.1983083313
N    1.1105069807   0.9094436366  -1.5636796983
N    3.1337597332   2.0423071206  -1.1263929606
C   -1.1013616407  -1.3662135383   1.8232472653
C   -2.0064106983  -0.3474495678   2.1112682946
C   -2.9887748614   0.1614217550   1.1033864049
C   -1.8422813903   0.3036928599   3.3230399978
C   -0.8303868738  -0.0942706331   4.1853574257
C    0.0069423484  -1.1156686106   3.7820608268
C   -4.2666495587  -1.9371437394   1.3208800215
C   -4.9078448238  -0.2466425193  -0.3146854776
C    2.1901027422  -1.2046080072   0.1343364850
C    2.3018551423   1.0247822903  -1.0014838702
C    0.7150286653   1.9139557745  -2.3395061311
C    2.7248646201   3.0354329901  -1.9034221314
C    1.4984303428   3.0329801047  -2.5574476898
C   -1.3054090739   0.7217685683  -2.6795011640
C    4.7687662635   4.1326767860  -1.4166503150
H   -2.5040779295   1.1158145775   3.5939953981
H    0.5607850587  -0.7187507602  -1.0262862944
H    0.8210908167  -1.4474745674   4.4133251425
H   -5.3257918166  -2.0156380338   1.5665598307
H   -4.0233743985  -2.7337186974   0.6169129284
H   -3.7102488168  -2.0965324927   2.2397697063
H   -5.9310095677  -0.1754058971   0.0560838143
H   -4.8849348340  -0.9955340210  -1.1080099893
H   -4.6236777041   0.7118360315  -0.7349242415
H    3.6810175429   0.1469343999   0.1947582189
H    1.1775868196   3.8488610561  -3.1881080439
H   -1.5989803336   0.6681082724  -1.6304397712
H   -0.8359196946  -0.2133668935  -2.9860041112
H   -2.1949070861   0.8781857591  -3.2831814060
H    5.2186382024   5.0765249515  -1.7114165983
H    5.4166558402   3.3144732231  -1.7289359031
H    4.6576196761   4.1123666505  -0.3330836659
H   -0.6867322164   0.3883668077   5.1407440659
*