! 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    2.2349368148  -1.5223587002  -0.6857875136
O    2.6463784380  -0.3466072725  -1.4352453469
O    2.8975601896  -2.7873401431  -0.9259601157
O    3.7345128524   1.3366511865   0.8312653207
O    2.5326458947   2.7844995441  -0.3632485760
O    0.1989632378  -3.6001910265   0.0756492589
O   -5.1047014083   0.4952823447   0.5117549435
O   -1.4438900700   2.1542630584  -1.8021206347
N    0.6048167182  -1.6462213054  -1.0259604916
N   -1.5397398178  -2.2223842767  -0.3439017878
N   -3.3310746387  -0.8780739274   0.0659929831
N   -1.4779864424  -0.0325718113  -1.1260291589
C    2.2881385509  -1.1594492934   1.0788207458
C    1.2945315205  -0.0951551225   1.4356562731
C    1.4023546192   1.2529372613   1.0598146943
C    0.1362104627  -0.5118904578   2.0862489684
C    0.3399050539   2.1203594172   1.3027192302
C   -0.9021919027   0.3663309914   2.3550456817
C   -0.8062739712   1.6863467760   1.9479476020
C    2.5987670806   1.8609700715   0.4128073067
C   -0.2080179868  -2.5589416212  -0.3958080480
C   -2.1325162280  -0.9788821528  -0.4756080743
C   -3.9066363128   0.3138155521  -0.0177605098
C   -2.0614290110   1.1610376550  -1.1876677096
C   -3.3073477182   1.4033532226  -0.6364918355
C    4.9420482548   1.8179290344   0.2373295587
C   -5.7422334428  -0.5931712681   1.1764309072
C   -0.2035782003   1.9034751543  -2.4580899486
H    3.3280590913  -0.9123952876   1.2883219642
H    2.0623029485  -2.0940460151   1.5917030209
H    0.0444651433  -1.5468660377   2.3916246429
H    0.1396935829  -0.7742187962  -1.3251928551
H    0.4181536526   3.1557746395   1.0015355888
H   -1.7823901765   0.0139468453   2.8748582791
H   -1.6133710126   2.3797767513   2.1383626041
H   -2.1127510160  -2.9108735510   0.1264280458
H   -3.7825412495   2.3715976388  -0.6900356024
H    5.7407720777   1.2179128094   0.6618916714
H    4.9315955758   1.6914162743  -0.8443936668
H    5.1103516760   2.8660932028   0.4805140241
H   -5.9270084721  -1.4266587544   0.4999446494
H   -5.1597181056  -0.9419390089   2.0285420527
H   -6.6922164951  -0.2027343534   1.5300438817
H    0.1083243546   2.8578175037  -2.8718323568
H    0.5618942308   1.5564978262  -1.7668987722
H   -0.3203668264   1.1839063606  -3.2682685645
*