%chk=000004311.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000004311

0 1
 S  -8.2999999E-03   2.310300     -0.3962000    
 O  -0.4659000      -2.488800     -0.2168000    
 O  -0.6646000       2.696600      0.8383000    
 O   0.2502000       3.298900      -1.425400    
 O   0.2789000      -1.262100      -2.020800    
 O   -5.397300     -0.7402000      9.9799998E-02
 N  -0.8371000      0.9992000      -1.089800    
 N   -5.580200       1.275000       1.189700    
 C   -1.083500     -0.2237000     -0.2920000    
 C   -2.585900     -0.5158000     -0.2358000    
 C   -3.393200      0.5799000      0.4634000    
 C  -0.3387000      -1.353700     -0.9679000    
 C    1.546800       1.579500      1.8800000E-02
 C   0.6301000      -3.406000     -0.2936000    
 C   -4.876400      0.2732000      0.5562000    
 C    2.573400       1.602100     -0.9094000    
 C    1.709200      0.9985000       1.264400    
 C    3.982000      0.4356000      0.6692000    
 C    3.800600       1.025600     -0.5816000    
 C    2.936300      0.4221000       1.592300    
 C    1.903400      -2.702900      0.1515000    
 C   0.3253000      -4.623700      0.5655000    
 C    5.294400     -0.1796000       1.020300    
 H  -0.7018000     -0.1159000      0.7255000    
 H   -2.975200     -0.6561000      -1.253500    
 H   -2.760900      -1.467400      0.2825000    
 H  -0.9539000      0.9339000      -2.108100    
 H   -3.286800       1.529900     -7.3200002E-02
 H   -3.013000      0.7251000       1.481700    
 H   0.7355000      -3.742900      -1.332400    
 H    2.449500       2.048200      -1.891200    
 H   0.9123000      0.9826000       2.001200    
 H    4.606400       1.038900      -1.310800    
 H    3.065500     -3.5300002E-02   2.569600    
 H    1.771400      -2.261000       1.144500    
 H    2.195000      -1.899200     -0.5292000    
 H    2.740900      -3.406800      0.1981000    
 H   0.1744000      -4.335400       1.611600    
 H  -0.6036000      -5.100400      0.2343000    
 H    1.133300      -5.359900      0.5165000    
 H    5.501400     -8.2199998E-02   2.091400    
 H    5.292400      -1.242200      0.7579000    
 H    6.117100      0.3111000      0.4891000    
 H   -6.584500       1.207300       1.316400    
 H   -5.129300       2.108500       1.553500    


%chk=000004311-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000004311

0 1
S 0.067645 2.367831 0.040221
O -0.338007 -2.322955 0.320196
O -0.542672 2.423824 1.549306
O 0.097439 3.636302 -0.969287
O 0.343165 -1.201740 -1.613504
O -5.506131 -1.106688 0.250895
N -1.005190 1.120313 -0.818365
N -6.058636 1.139218 0.412111
C -1.249822 -0.125468 -0.061221
C -2.742043 -0.541355 -0.208050
C -3.670470 0.542068 0.366181
C -0.318653 -1.249522 -0.545665
C 1.834318 1.697010 0.191863
C 0.483617 -3.542655 -0.056945
C -5.139583 0.104256 0.329097
C 2.721299 1.904559 -0.877918
C 2.189420 1.029071 1.373513
C 4.438783 0.691872 0.415285
C 4.029387 1.392505 -0.752830
C 3.506230 0.523684 1.471578
C 1.928491 -3.315731 0.406890
C -0.218948 -4.721494 0.617007
C 5.854338 0.157038 0.530688
H -1.062914 0.070898 1.013031
H -2.975247 -0.713547 -1.275147
H -2.906062 -1.496080 0.321072
H -0.604989 0.947332 -1.761212
H -3.522836 1.490483 -0.181123
H -3.397816 0.746496 1.421829
H 0.443969 -3.620465 -1.159326
H 2.405867 2.464091 -1.764453
H 1.472288 0.932934 2.195341
H 4.743515 1.540797 -1.571212
H 3.812139 0.000027 2.384376
H 1.966291 -3.171761 1.501341
H 2.367810 -2.432915 -0.087469
H 2.544141 -4.197552 0.151147
H -0.220077 -4.600975 1.714399
H -1.263982 -4.806603 0.274331
H 0.307106 -5.661286 0.369581
H 5.991136 -0.439262 1.448365
H 6.113136 -0.482431 -0.333117
H 6.589678 0.983225 0.554083
H -7.052266 0.910544 0.433167
H -5.769264 2.114909 0.455451


