! 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    1.2116703970   1.4839605654   1.6495121647
F   -0.2038171557  -2.3635480646  -0.6020665487
F    1.5076824425  -3.5282294455  -1.1870477875
F    0.2832428181  -2.5822943487  -2.6842769891
O    1.2652106781   0.3985734022   2.6139707685
O    0.9885737993   2.8307065093   2.1352661498
O    0.2013676285   2.7713313220  -0.8149629329
O   -3.1478780569  -1.8676365756   1.7719108986
N   -0.0381265735   1.0405253231   0.6343388282
N   -1.6494843010   1.4884393518  -0.9837592244
N   -3.7055858705   0.5578272224  -1.3032843792
N   -2.3394821704  -0.2033155187   0.4497888997
N   -4.4635627487  -1.1521125464   0.1257824092
C    3.1012856777   0.3199836280  -0.0219146272
C    2.3776950142  -1.0008955017  -0.0563821230
C    2.6510267506   1.4797535778   0.6180436782
C    1.6785278034  -1.1776500149  -1.4072332254
C    4.2898407231   0.4231013875  -0.7405968230
C    3.3445252574   2.6830524307   0.5364683524
C    0.8225525629  -2.4111495383  -1.4696610321
C    4.9937908772   1.6129411000  -0.8259992062
C    4.5192255957   2.7495106223  -0.1896784132
C   -0.4475223913   1.8362671145  -0.4013135530
C   -2.5936814718   0.5768756952  -0.5922886944
C   -4.6181245624  -0.3242959658  -0.8974180417
C   -3.3051479889  -1.0501160681   0.7598214331
C   -5.9016007621  -0.3570822438  -1.6422675468
C   -1.9317701109  -1.8222257278   2.5216974017
H    3.1149338151  -1.7936169938   0.0787452666
H    1.6736174528  -1.1056346094   0.7644003191
H    1.0457402304  -0.3182939200  -1.6349850326
H    2.4175014795  -1.2367930587  -2.2083049067
H    4.6726439081  -0.4567975643  -1.2429307097
H    2.9765571757   3.5677892612   1.0345972366
H    5.9146797349   1.6513320770  -1.3918133047
H    5.0573848195   3.6846834151  -0.2542568198
H   -0.6859736543   0.3074803442   0.9565628075
H   -1.9093914441   2.0631583248  -1.7757172791
H   -6.5367305747  -1.1726867982  -1.3095994989
H   -6.4345308358   0.5835149570  -1.4925196767
H   -5.7208007724  -0.4531585852  -2.7123960461
H   -1.0759183979  -2.0986117280   1.9069989686
H   -2.0486350589  -2.5562853918   3.3127757798
H   -1.7736740403  -0.8410882197   2.9681768162
*