! 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 4
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
Cl  -4.8914798573  -0.3279376420   1.5528376142
S   -2.0294176981  -1.4927994514  -0.2530595001
O   -1.8343945341  -1.7808129684  -1.6594439651
O   -2.8161367801  -2.3863701228   0.5633574971
O   -1.1006841465  -0.6597328528   2.4121679711
O    3.1166519215  -1.8829237506  -2.0684904323
O    5.6348323276  -0.4472229941   1.5568939162
N   -2.1148470997   1.2087912643  -0.5986452471
N   -1.0014740804   1.2338798749  -1.3206925921
N   -3.9040012987   1.8920637750   0.5293079552
N   -0.4891693238  -1.3610082115   0.3423560187
N    1.1021959988  -0.7607941955   1.9220962837
N    2.0919397285  -1.3589493876  -0.0934744510
N    3.3623401494  -0.6040176077   1.7470292090
C   -2.6885814577   0.0906990846  -0.0507056143
C   -0.6103530382   2.4146171592  -1.7129944373
C    0.6654278433   2.5015179903  -2.4852736455
C   -2.8788493213   2.2755938421  -0.2230573373
C    1.7997082896   3.1040322166  -1.6486051223
C   -1.3333937035   3.6026065053  -1.4069004783
C   -2.4696213559   3.5428425111  -0.6656145191
C   -3.7815317674   0.5733105091   0.6429682221
C    2.2442339679   2.2050911179  -0.5073926963
C   -0.2264644966  -0.9139024147   1.6101483431
C    2.2303021978  -0.9175011575   1.1450090200
C    3.2030832447  -1.4743083079  -0.8141433114
C    4.4627233855  -0.7377294906   1.0196770958
C    4.4523205338  -1.1745774364  -0.3003872309
C    1.8284449065  -2.1375914157  -2.6249164463
C    5.6862121075   0.0082822889   2.9075785912
H    0.9475420794   1.5073138025  -2.8363072181
H    0.4977953767   3.1237428436  -3.3668593468
H    1.4959131282   4.0812805612  -1.2637431111
H    2.6453792258   3.2901571152  -2.3129667070
H   -0.9661083400   4.5501829093  -1.7749909171
H   -3.0478765916   4.4184461921  -0.4096123619
H    1.4265783163   1.9628048764   0.1736094149
H    2.6437794145   1.2691324454  -0.8967975490
H    3.0300291686   2.6772573897   0.0820497515
H    1.2712004698  -0.4199575520   2.8591680577
H    5.3547536446  -1.2689802058  -0.8857034160
H    2.0082061405  -2.4426105429  -3.6515106075
H    1.2070240558  -1.2403790884  -2.6289722781
H    1.3136019234  -2.9438452805  -2.1021563654
H    6.7389094170   0.1710401458   3.1208907854
H    5.2921820055  -0.7353835786   3.5986669033
H    5.1458746368   0.9450335306   3.0375264040
H    0.3069087713  -1.4872630089  -0.2981382270
*