%chk=000058959.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000058959

0 1
 S   -4.551200       3.352100      0.5967000    
 N    2.478300     -0.5633000     -3.3500001E-02
 N   -4.098900      -2.375900     -0.7611000    
 C   8.3400004E-02  -1.050400      0.1280000    
 C   -1.059400      -1.433000       1.074600    
 C    4.864800     -8.0700003E-02 -0.3038000    
 C    1.402500     -0.9062000      0.8853000    
 C    6.230900      8.3300002E-02  0.3698000    
 C    3.745700     -0.4296000      0.6769000    
 C   -2.374700      -1.544600      0.3627000    
 C    7.349000      0.4584000     -0.6055000    
 C   -3.320500     -0.5005000      0.1632000    
 C   -4.392700      -1.048500     -0.5444000    
 C   -2.881600      -2.685200     -0.2163000    
 C    8.700300      0.5377000      0.1062000    
 C   -3.367800      0.8623000      0.5176000    
 C   -5.514000     -0.2987000     -0.9168000    
 C   -4.483100       1.624800      0.1519000    
 C    9.811000      0.9410000     -0.8505000    
 C   -5.538600       1.051100     -0.5543000    
 C   -3.083700       4.005800     -0.2468000    
 H  -0.1585000     -0.1074000     -0.3798000    
 H   0.1835000      -1.813400     -0.6552000    
 H   -1.141100     -0.6916000       1.879000    
 H  -0.8299000      -2.390300       1.560000    
 H    4.615300      0.8515000     -0.8270000    
 H    4.937400     -0.8633000      -1.070200    
 H    1.629700      -1.852200       1.391600    
 H    1.296800     -0.1305000       1.653600    
 H    6.158400      0.8533000       1.148000    
 H    6.491000     -0.8547000      0.8761000    
 H    3.995200      -1.369700       1.183400    
 H    3.674000      0.3556000       1.439200    
 H    7.400700     -0.2865000      -1.408800    
 H    7.117200       1.423000      -1.072900    
 H    2.258400      0.3087000     -0.5140000    
 H   -2.486400      -3.688800     -0.2909000    
 H    8.944000     -0.4334000      0.5526000    
 H    8.648700       1.266700      0.9232000    
 H   -4.696200      -3.027300      -1.251500    
 H   -2.543900       1.301700       1.073700    
 H   -6.336100     -0.7445000      -1.466600    
 H    9.613700       1.924600      -1.288600    
 H    10.76780      0.9907000     -0.3212000    
 H    9.910100      0.2156000      -1.664400    
 H   -6.404700       1.645900     -0.8378000    
 H   -3.059600       5.092700     -0.1318000    
 H   -3.120300       3.768100      -1.313400    
 H   -2.169900       3.591700      0.1871000    


%chk=000058959-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000058959

0 1
S -3.996241 3.496357 0.745400
N 2.494590 -0.634994 0.134116
N -4.331875 -2.339374 -0.700629
C 0.065536 -1.174736 0.242350
C -1.081839 -1.776360 1.100294
C 4.892880 -0.038294 -0.194692
C 1.418542 -1.194995 0.978843
C 6.309581 -0.003258 0.420887
C 3.834443 -0.621557 0.761325
C -2.429931 -1.726447 0.423669
C 7.375121 0.573296 -0.538482
C -3.260096 -0.547911 0.222779
C -4.445507 -0.963375 -0.483592
C -3.120267 -2.793259 -0.150756
C 8.794279 0.607961 0.073480
C -3.117651 0.819141 0.581875
C -5.475555 -0.059566 -0.827769
C -4.141748 1.722839 0.240094
C 9.853940 1.180435 -0.892812
C -5.311982 1.288826 -0.454148
C -3.424839 4.246243 -0.896891
H -0.191817 -0.131631 -0.034427
H 0.160700 -1.737259 -0.704830
H -1.127316 -1.231182 2.065765
H -0.827116 -2.825687 1.347758
H 4.596471 0.992754 -0.485126
H 4.895781 -0.638690 -1.125213
H 1.688425 -2.242780 1.223898
H 1.311783 -0.659472 1.959327
H 6.293580 0.598703 1.353798
H 6.605536 -1.030982 0.719128
H 4.102957 -1.668141 1.011266
H 3.854848 -0.050352 1.726382
H 7.393860 -0.028768 -1.471007
H 7.081855 1.601220 -0.838838
H 2.240913 0.300187 -0.217999
H -2.837756 -3.843188 -0.208101
H 9.084761 -0.418907 0.376388
H 8.775111 1.212024 1.003736
H -5.020988 -2.922452 -1.169479
H -2.234399 1.175463 1.122037
H -6.378347 -0.385848 -1.355910
H 9.600575 2.215673 -1.190303
H 10.858106 1.197893 -0.430375
H 9.917205 0.573355 -1.815740
H -6.095879 2.019232 -0.680382
H -3.321823 5.329937 -0.726323
H -4.177967 4.059203 -1.677763
H -2.455441 3.814823 -1.189708


