! 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   -1.6285562455  -1.2400770040   0.6582597172
O   -0.3684724125  -0.9572206586  -0.3554650705
O   -1.5356343101  -0.3072319701   1.7543738805
O   -1.5302360969  -2.6589313057   0.8934336105
N    1.8805276067   2.3944638776  -0.1332862475
N   -0.1958690554   1.3180130463  -0.4797939387
N   -2.9855678184  -0.9574039556  -0.1964143488
N   -0.0028857439   3.6058610675  -0.6223083966
C    2.3588219931  -1.3247739836   0.3258203162
C    2.8038204281  -2.0093374219  -0.9689771323
C    1.7363291566   0.0169718485   0.0796170422
C    3.4429465563  -3.3761409720  -0.7480605339
C    2.4559037825   1.2221699359   0.0874382277
C    0.3996993110   0.1797174026  -0.2345447808
C    2.4869668721  -4.4143242324  -0.1772308313
C    0.5685784636   2.4059722252  -0.3931227639
C    3.9226509961   1.2307812542   0.3715718651
C   -1.4365402183   3.8084851384  -0.5931461697
C   -3.1877823590  -1.8089218499  -1.3690379347
C   -3.3778862103   0.4337171263  -0.4161307500
C   -2.0403196859   3.7281914859   0.7991851148
H    1.6546294497  -1.9643197082   0.8607695752
H    3.2207119641  -1.2148678777   0.9878204321
H    3.5130680993  -1.3587728929  -1.4885463251
H    1.9429876899  -2.1159426547  -1.6359043960
H    3.8317578277  -3.7362856027  -1.7038466803
H    4.3100387292  -3.2711604772  -0.0888310573
H    2.1570811035  -4.1617546298   0.8312743545
H    1.5946165695  -4.5106187725  -0.7991336294
H    2.9577767941  -5.3967185928  -0.1242125157
H    4.3296798818   2.2326200317   0.2607030770
H    4.4630612385   0.5626274034  -0.3001979276
H    4.1257325483   0.8910110443   1.3887683148
H    0.5713148075   4.4008482505  -0.3916098180
H   -1.6279896472   4.7898903403  -1.0246600701
H   -1.9108280506   3.0837588174  -1.2533510825
H   -2.5493466274  -1.5209627559  -2.2065814650
H   -4.2252606802  -1.7009983469  -1.6756735840
H   -3.0231148685  -2.8550020344  -1.1304757606
H   -3.2851540679   1.0136633094   0.4957408364
H   -2.8004265664   0.9073991292  -1.2093212816
H   -4.4278460276   0.4270617662  -0.6998205848
H   -1.6350428690   4.5049486274   1.4489303138
H   -1.8448364906   2.7614419138   1.2635430732
H   -3.1213930787   3.8647680859   0.7510291561
*