! 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   -1.3841834351   1.0368678850  -1.3536249056
O   -2.1109663925   0.8635507228  -2.5941273637
O   -1.0410095801   2.3784606341  -0.9172029691
O    0.5136569616  -0.5754921279   1.4470348986
O   -0.7828208002  -1.8047108506  -1.8013845911
O   -6.0445018556  -0.8112590360  -1.7788852135
O    5.4560935980  -2.1082484977   0.7398031778
O    3.8382559660   2.1375488965  -0.1993813235
N    0.0779957043   0.2626845418  -1.4442335015
N    0.0078065506   1.5294536292   2.1226393839
N   -5.6200938075  -1.2879399780   0.4222750188
N    1.4203333048  -1.6259563116  -1.3288832834
N    3.4331906019  -1.8716875769  -0.2995156532
N    2.6249914095   0.2898755604  -0.7936570185
C   -2.2681274306   0.2033420454  -0.0567749116
C   -1.7226512743   0.0774021808   1.2165269507
C   -3.5488326498  -0.2294814694  -0.3656019902
C   -4.3290150894  -0.8115394480   0.6304242134
C   -2.5172569584  -0.5112031919   2.1933725498
C   -0.2887077210   0.3435179615   1.5859146182
C   -3.7983969757  -0.9398122261   1.9128575799
C   -0.9357826882   2.6140734626   2.2920925887
C    1.3554262419   1.8251502353   2.5647864066
C    0.1710783748  -1.1014071967  -1.5389388626
C    2.5356554251  -1.0297144498  -0.7744463428
C   -6.3708179908  -1.2696857197  -0.7003403199
C    4.5121086107  -1.3261877546   0.2442423870
C    3.7037032886   0.8213786870  -0.2289727726
C    4.7069943893   0.0472208378   0.3273050092
C    5.2921604644  -3.5231344489   0.6707824286
C    2.8724065632   2.9522565993  -0.8575560242
H   -3.9289215088  -0.1195030118  -1.3671188649
H   -2.1289712645  -0.6370621455   3.1953673984
H   -4.3893218104  -1.3913908474   2.6996829006
H   -6.0657956495  -1.7088810595   1.2251981196
H   -1.9149650594   2.3669136265   1.8959046390
H   -0.5772411438   3.5070877752   1.7807444721
H   -1.0487744250   2.8504827850   3.3506716704
H    2.0178102404   0.9857999989   2.3829634041
H    1.7397059133   2.7032100161   2.0441013236
H    1.3598081199   2.0434684874   3.6335407905
H    1.4450708564  -2.6368900473  -1.3468594068
H   -7.3499049011  -1.7320521899  -0.5265153123
H    5.5876936741   0.4802858865   0.7780280473
H    6.1825738144  -3.9427105400   1.1303530411
H    5.2238513183  -3.8709698266  -0.3592359333
H    4.4138966669  -3.8550152196   1.2232222886
H    1.8800455202   2.8557833280  -0.4167354974
H    2.8177001921   2.7313021701  -1.9232674493
H    3.2101292774   3.9756404110  -0.7229189470
H    0.9308950653   0.7787044485  -1.1824404180
*