! 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    2.2585335682   1.8386519363  -0.1281448608
O    2.8427893677   0.3363471144  -0.2478283095
O    0.8742662049  -1.4001540023   0.0885522015
O    2.6486607828   2.2396976691   1.1956932644
O    2.6438821434   2.5936220182  -1.2881897319
O   -1.0803936506   0.2877410623   3.6553361666
O   -4.8864088687  -1.0248637749   1.3461633082
O    0.1394217997   1.6587460787  -2.3386314481
N    0.6295345774   1.6401510511  -0.0953548200
N   -1.4320808960   0.9476650461  -0.8898370435
N   -1.2541901096   0.6666837540   1.4090105315
N   -3.1637222829  -0.0336346767   0.2166441379
C    2.4418297458  -0.4310614211  -1.3412618852
C    1.4101101094  -1.3536593812  -1.1411146169
C    3.0727525061  -0.2860820784  -2.5596698300
C    1.0056292416  -2.1204764921  -2.2303561523
C    2.6661621682  -1.0642802692  -3.6325806866
C    1.6290985269  -1.9676951222  -3.4611734224
C   -0.0280950874  -2.4543776298   0.4210660161
C   -0.1800487750   1.4273028269  -1.1971990505
C   -1.9640482949   0.5076557708   0.3055219855
C    0.6674561606  -3.7842298166   0.6052821580
C   -1.7769781056   0.1938024581   2.5365535538
C   -3.6863154210  -0.4739339208   1.3538098387
C   -3.0263549139  -0.3973473885   2.5755535904
C    0.2516268710   0.7955856801   3.5942715443
C   -5.5957490063  -1.1356707682   0.1138666109
H    3.8834314091   0.4221011107  -2.6668853660
H    0.2046130582  -2.8404919787  -2.1364764700
H    3.1561726001  -0.9619581536  -4.5904598536
H    1.2976810940  -2.5750592587  -4.2925197482
H   -0.8327669451  -2.5218469511  -0.3162386307
H   -0.4803372236  -2.1452268144   1.3623226612
H    0.2196205895   1.3322119174   0.8093318444
H   -2.0287026317   0.8173858787  -1.6958809033
H    1.4348009576  -3.7199962364   1.3766747441
H   -0.0653491561  -4.5257527261   0.9238576228
H    1.1302101247  -4.1532365526  -0.3099646083
H   -3.4562342210  -0.7801566478   3.4893749727
H    0.6368338630   0.7350463005   4.6077687667
H    0.8812226212   0.1866757148   2.9438392688
H    0.2721614723   1.8363566744   3.2717773131
H   -5.7832260749  -0.1602192446  -0.3329318834
H   -5.0662436564  -1.7655346421  -0.6000486067
H   -6.5445239990  -1.6010838148   0.3651388419
*