%chk=000020848.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000020848

0 1
 S    4.098800      0.1221000      0.3055000    
 O    4.483500       1.433000      0.8086000    
 O    4.585600      -1.078800      0.9706000    
 O   0.1444000       3.495500     -9.5200002E-02
 O   0.3607000      -3.510900      0.4095000    
 O   -1.745500       2.378400     -9.4700001E-02
 O   -1.594000      -2.523300      0.2585000    
 N   -1.845800     -7.8000002E-02  7.5199999E-02
 N  -0.4938000       2.418200     -4.5800000E-02
 N  -0.3427000      -2.479000      0.3064000    
 C  -0.4454000     -3.1199999E-02  0.1281000    
 C   -2.626400     -2.8200001E-02   1.313000    
 C   -2.548600     -0.1888000      -1.180400    
 C   -4.077700      0.3389000       1.021700    
 C   -1.565700     -0.3037000      -2.340900    
 C   0.2282000       1.196900      6.9399998E-02
 C   0.3026000      -1.211700      0.2419000    
 C    2.355100      6.2899999E-02  0.2366000    
 C    1.621200       1.243900      0.1233000    
 C    1.695700      -1.164900      0.2959000    
 C   -4.943900      0.3603000       2.273500    
 C   -2.258100     -0.4685000      -3.686700    
 C    4.611600      1.6899999E-02  -1.394300    
 H   -2.200400      0.7157000       1.998200    
 H   -2.588500     -0.9881000       1.838600    
 H   -3.186500      0.6821000      -1.368200    
 H   -3.190300      -1.077900      -1.188200    
 H   -4.141800       1.326500      0.5510000    
 H   -4.543600     -0.3831000      0.3425000    
 H  -0.9342000      0.5887000      -2.414500    
 H  -0.9062000      -1.170000      -2.224800    
 H    2.152200       2.190800      7.0000000E-02
 H    2.284900      -2.074900      0.3767000    
 H   -4.956100     -0.6215000       2.757600    
 H   -4.569400       1.094300       2.994100    
 H   -5.974400      0.6278000       2.019300    
 H   -2.871700      -1.374900      -3.702200    
 H   -2.904800      0.3883000      -3.900700    
 H   -1.517700     -0.5449000      -4.489300    
 H    4.196900      0.8645000      -1.943100    
 H    4.259600     -0.9275000      -1.813900    
 H    5.702700      5.3399999E-02  -1.422000    


%chk=000020848-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000020848

0 1
S 4.138758 0.493182 0.619097
O 4.418803 2.101258 0.527218
O 4.489917 -0.406423 1.937947
O 0.180871 3.029380 -1.951804
O 0.296474 -3.006782 1.925684
O -1.611908 2.672857 -0.585045
O -1.150356 -2.897925 0.166444
N -1.908066 -0.173791 -0.188584
N -0.463544 2.329158 -1.073988
N -0.246579 -2.380508 0.934045
C -0.539758 -0.029109 -0.058100
C -2.732662 -0.710868 0.927686
C -2.659897 0.184053 -1.421203
C -3.802906 0.307538 1.392628
C -1.917890 -0.145319 -2.735015
C 0.199613 1.114536 -0.549016
C 0.274254 -1.026914 0.609436
C 2.290621 0.248520 0.288562
C 1.595971 1.238617 -0.411415
C 1.654283 -0.871967 0.833314
C -4.589886 -0.245287 2.600572
C -2.837252 0.093646 -3.952322
C 5.023132 -0.319783 -0.874266
H -2.075228 -0.928190 1.787367
H -3.203606 -1.666022 0.622608
H -2.965159 1.249573 -1.405502
H -3.583164 -0.424202 -1.388088
H -3.304765 1.259066 1.656695
H -4.503996 0.532739 0.567525
H -1.008733 0.472681 -2.849189
H -1.588799 -1.201705 -2.703307
H 2.101357 2.140476 -0.773148
H 2.210242 -1.631005 1.394390
H -5.093195 -1.198479 2.352347
H -3.924881 -0.429566 3.464684
H -5.365905 0.471565 2.921749
H -3.737419 -0.547374 -3.908661
H -3.170187 1.146832 -4.002362
H -2.307052 -0.135161 -4.893275
H 4.697433 0.220488 -1.773566
H 4.737272 -1.380448 -0.879484
H 6.094290 -0.180035 -0.671856


