%chk=000059433.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000059433

0 1
 S    5.703900      0.7723000     -0.2506000    
 O   0.5711000      -1.439800      0.9656000    
 O   -1.622800     -0.4543000       2.126700    
 O   -1.040300      -2.424200     -0.3470000    
 N    3.037700     -0.9767000     -0.3488000    
 C    3.722200     -0.6113000      -1.598500    
 C    3.987900      -1.149400      0.7605000    
 C    2.263400      -2.205100     -0.5416000    
 C    4.407200      0.7509000      -1.517200    
 C    4.706100      0.1472000       1.127600    
 C    1.448400      -2.526600      0.7009000    
 C   -1.494300     -0.2607000      0.7033000    
 C   -2.876000     -0.2388000      4.5200001E-02
 C  -0.7378000       1.040700      0.4274000    
 C  -0.6673000      -1.505900      0.3735000    
 C   -2.952500     -9.6699998E-02  -1.321100    
 C  -0.8817000       2.086200       1.310200    
 C   -3.988400     -0.3618000      0.8452000    
 C   5.6800000E-02   1.115700     -0.6933000    
 C   -4.211700     -7.6300003E-02  -1.920800    
 C  -0.1925000       3.272600       1.058600    
 C   -5.247700     -0.3415000      0.2455000    
 C   0.7461000       2.301900     -0.9449000    
 C   -5.359300     -0.1988000      -1.137500    
 C   0.6214000       3.380300     -6.8999998E-02
 H    2.981700     -0.5465000      -2.406300    
 H    4.443500      -1.384900      -1.895400    
 H    4.716100      -1.941600      0.5396000    
 H    3.482800      -1.434100       1.686100    
 H    2.915000      -3.053400     -0.7859000    
 H    1.575100      -2.065900      -1.384500    
 H    4.866900      0.9915000      -2.481200    
 H    3.685700       1.542500      -1.294200    
 H    3.988800      0.9201000       1.426100    
 H    5.372500     -2.5500000E-02   1.979000    
 H   0.8854000      -3.454100      0.5340000    
 H    2.038100      -2.732800       1.596700    
 H   -2.078900     -2.4000000E-02  -1.957900    
 H   -1.521100       2.028900       2.185200    
 H   -3.941600     -0.4727000       1.923000    
 H   0.1705000      0.2925000      -1.390800    
 H  -0.7640000     -0.2702000       2.545700    
 H   -4.298800      2.9100001E-02  -2.998300    
 H  -0.2923000       4.113700       1.738500    
 H   -6.141600     -0.4367000      0.8550000    
 H    1.375700       2.387900      -1.825600    
 H   -6.339700     -0.1843000      -1.604600    
 H    1.156900       4.304500     -0.2660000    


%chk=000059433-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000059433

0 1
S 5.892668 0.489726 0.153626
O 0.419092 -1.720062 0.729613
O -1.275601 -0.255773 2.049028
O -0.680968 -1.562898 -1.313796
N 3.143254 -1.199792 -0.415374
C 3.995508 -0.758006 -1.556781
C 3.926433 -1.455764 0.823581
C 2.315147 -2.358633 -0.830313
C 4.692050 0.584087 -1.303039
C 4.605801 -0.188443 1.360645
C 1.267638 -2.822563 0.193309
C -1.343104 -0.058214 0.588835
C -2.823850 -0.176830 0.189845
C -0.724626 1.320149 0.243096
C -0.537181 -1.180459 -0.135730
C -3.225304 0.080020 -1.145119
C -1.531242 2.482655 0.336052
C -3.793335 -0.555069 1.147360
C 0.658518 1.459471 -0.041511
C -4.580937 -0.044873 -1.515630
C -0.970144 3.762237 0.142731
C -5.152318 -0.674435 0.774768
C 1.215319 2.743922 -0.238698
C -5.551113 -0.421896 -0.556903
C 0.407342 3.898960 -0.148186
H 3.335429 -0.648850 -2.439572
H 4.768336 -1.527678 -1.806604
H 4.699408 -2.249121 0.661696
H 3.228995 -1.817096 1.601543
H 2.940857 -3.263704 -1.056086
H 1.792471 -2.082429 -1.762110
H 5.300366 0.877253 -2.174570
H 3.951712 1.374049 -1.092037
H 3.858343 0.600825 1.550317
H 5.155177 -0.404782 2.291756
H 0.608751 -3.565851 -0.291048
H 1.711691 -3.259554 1.100924
H -2.479217 0.367826 -1.892393
H -2.597223 2.382960 0.564409
H -3.471110 -0.745154 2.173825
H 1.317667 0.581616 -0.104752
H -0.336422 -0.482283 2.274861
H -4.879886 0.151380 -2.551404
H -1.605932 4.651344 0.219695
H -5.896251 -0.964282 1.525605
H 2.284646 2.843893 -0.459977
H -6.604102 -0.516376 -0.846052
H 0.843846 4.892398 -0.301335


