! 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   -1.7370144572   0.7117667791   1.3208799726
O   -2.3993593571   1.9324882108   1.7414893163
O   -1.8506449110  -0.4568223141   2.1777623966
O   -2.0656743584  -3.1325659518   0.1775986437
O    0.3640293349   1.6978560313   3.1080039064
O   -0.1691665038  -1.9436755563   0.1681611188
N   -0.1439242575   1.0501776594   0.9866336661
N    2.0456047453   1.4527040221   1.6154110201
N    3.9744708568   1.1126363227   0.4401845586
N    1.8854833170   0.6679316171  -0.5652238321
C   -2.2757081138   0.2829168509  -0.3134783281
C   -2.1321207465  -1.0189425899  -0.7961207098
C   -2.9227711354   1.2591460798  -1.0549130692
C   -2.6554242033  -1.3263211329  -2.0441297971
C   -3.4182909921   0.9409448613  -2.3103562790
C   -3.2873089801  -0.3481596698  -2.8000221589
C    0.7220316278   1.4145812818   1.9816513040
C   -1.3415943446  -2.0642121529  -0.0795152399
C    2.6500433832   1.0587674156   0.4359042983
C    4.5853041368   0.7208723969  -0.6719055290
C    2.4857911410   0.2578549457  -1.6859401991
C    3.8622334397   0.2735696554  -1.7772260946
C    6.0743572663   0.7625632259  -0.7085987819
C    1.5983412918  -0.2011103702  -2.7893272233
C   -1.4039327210  -4.2340126271   0.8139025321
H   -3.0482312182   2.2596153269  -0.6646382781
H   -2.5560254456  -2.3283164316  -2.4399922022
H   -3.9144955373   1.7015369429  -2.8965732708
H   -3.6800334592  -0.6014062857  -3.7750952601
H    2.6779771761   1.7353202708   2.3523937554
H    4.3669165971  -0.0513366598  -2.6758311386
H    6.4182935982   1.4102378656  -1.5159782307
H    6.4873073257   1.1256619514   0.2291667401
H    6.4775563913  -0.2314973259  -0.9061192889
H    0.9613626737  -1.0169133223  -2.4439476529
H    0.9390055228   0.6076376872  -3.1076026942
H    2.1663851713  -0.5426419118  -3.6510668233
H   -2.1646294122  -4.9959864409   0.9501240919
H   -1.0027571124  -3.9441784766   1.7854423665
H   -0.6024564214  -4.6277429807   0.1890136535
H    0.2932565037   0.7141278407   0.1033026686
*