%chk=000046370.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046370

0 1
 S    2.087300       2.058800     -2.4999999E-03
 S  -0.9262000       1.721000     -3.9999999E-04
 O   -4.057700     -0.6992000      3.0000001E-04
 O   -3.899600       1.599500      2.7000001E-03
 N   0.9030000     -0.2323000      8.9999998E-04
 C    3.082400      0.6506000     -1.2000001E-03
 C    2.267100     -0.4852000      5.0000002E-04
 C   0.6961000       1.063800     -5.0000002E-04
 C    4.483500      0.5578000     -1.7000000E-03
 C    2.878200      -1.757800      1.7000000E-03
 C   -1.903800      0.1957000      1.8000000E-03
 C    5.062700     -0.7135000     -3.9999999E-04
 C    4.272400      -1.857600      1.3000000E-03
 C   -5.485700     -0.5996000     -1.4000000E-03
 C   -3.382500      0.4912000      2.3000001E-03
 C   -6.077200      -1.993100     -3.5000001E-03
 H    5.106800       1.446700     -3.0000000E-03
 H    2.270400      -2.658100      3.1000001E-03
 H   -1.669600     -0.3850000     -0.8960000    
 H   -1.668800     -0.3833000      0.9005000    
 H    6.145500     -0.8077000     -6.9999998E-04
 H    4.740800      -2.838100      2.3000001E-03
 H   -5.814900     -5.9099998E-02  0.8930000    
 H   -5.812700     -5.7300001E-02 -0.8955000    
 H   -7.170000      -1.954200     -4.8000002E-03
 H   -5.742200      -2.552600     -0.8832000    
 H   -5.744300      -2.554400      0.8757000    


%chk=000046370-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046370

0 1
S 2.145885 2.171426 -0.001559
S -0.956402 1.759881 -0.000157
O -4.136267 -0.726762 -0.000189
O -3.930380 1.599116 0.000707
N 0.961736 -0.260306 0.000835
C 3.176650 0.673683 -0.000701
C 2.352963 -0.499921 0.000556
C 0.684416 1.024568 -0.000182
C 4.581312 0.590390 -0.001114
C 2.958703 -1.777970 0.001406
C -1.928701 0.139231 0.001327
C 5.169583 -0.695761 -0.000255
C 4.365351 -1.866389 0.000991
C -5.631341 -0.588120 -0.001311
C -3.412882 0.460702 0.001192
C -6.202044 -2.001190 -0.002993
H 5.207568 1.487552 -0.002062
H 2.326030 -2.670445 0.002365
H -1.647520 -0.447722 -0.886901
H -1.647434 -0.446059 0.890636
H 6.261051 -0.785453 -0.000553
H 4.845250 -2.850750 0.001643
H -5.921458 -0.010316 0.894455
H -5.919983 -0.008777 -0.896559
H -7.306275 -1.956085 -0.003866
H -5.876667 -2.557989 -0.898093
H -5.878145 -2.559534 0.891680


