%chk=000040712.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040712

0 1
 Br  0.9211000      0.5726000      -2.760000    
 S    5.459200     -0.7425000      0.1410000    
 O  -0.2209000       2.906200      0.3756000    
 O    5.746200      -1.514200       1.342100    
 O    5.823300      -1.274600      -1.164800    
 N   -2.560200      0.3641000      0.1134000    
 N  -0.3293000      0.5605000      0.1374000    
 N    6.143500      0.8140000      0.3091000    
 C   -1.384500     -0.4274000      3.6300000E-02
 C   -2.351400       1.759900      0.2566000    
 C  -0.8442000       1.859400      0.2686000    
 C    1.027000      0.2585000      0.1079000    
 C   -3.851200     -0.2027000      7.6800004E-02
 C    1.749900      0.2174000      -1.089400    
 C    1.680800     -1.1000000E-02   1.314900    
 C    3.756200     -0.3575000      0.1276000    
 C   -4.975400      0.6160000      0.1831000    
 C   -4.003800      -1.581700     -6.6600002E-02
 C    3.110400     -8.9599997E-02  -1.079400    
 C    3.041200     -0.3181000       1.324800    
 C   -6.252400      5.5799998E-02  0.1461000    
 C   -5.280700      -2.142000     -0.1038000    
 C   -6.404900      -1.323100      2.7000001E-03
 H   -1.287900     -0.9543000     -0.9189000    
 H   -1.286700      -1.124200      0.8764000    
 H   -2.731200       2.151900       1.205600    
 H   -2.732600       2.335200     -0.5931000    
 H    1.136900      1.7300000E-02   2.256200    
 H   -4.901600       1.693700      0.2950000    
 H   -3.156100      -2.254900     -0.1536000    
 H    3.666300     -0.1129000      -2.013500    
 H    3.525100     -0.5169000       2.276900    
 H   -7.128200      0.6929000      0.2286000    
 H   -5.400200      -3.215700     -0.2158000    
 H   -7.399100      -1.759400     -2.6300000E-02
 H    6.579200       1.048600       1.209300    
 H    6.629700       1.211400     -0.5040000    


%chk=000040712-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000040712

0 1
Br 0.784039 -0.233977 -2.738518
S 5.585572 -0.729408 0.257223
O -0.205738 2.821456 1.065753
O 5.966120 -1.089381 1.798025
O 5.858484 -1.721644 -1.004545
N -2.656625 0.360672 0.196392
N -0.368523 0.621136 0.186520
N 6.412570 0.859807 -0.129450
C -1.422392 -0.387801 -0.072263
C -2.407372 1.725907 0.653139
C -0.880288 1.836106 0.680677
C 1.025072 0.313547 0.158806
C -3.926341 -0.201151 0.037866
C 1.698311 -0.129240 -1.013879
C 1.775623 0.472753 1.354878
C 3.754469 -0.280457 0.222440
C -5.098070 0.568427 0.305166
C -4.080696 -1.554795 -0.389132
C 3.070820 -0.450450 -0.988463
C 3.151739 0.182987 1.400777
C -6.376016 -0.003673 0.147538
C -5.367150 -2.109927 -0.541861
C -6.526367 -1.344816 -0.276265
H -1.383427 -0.757713 -1.115515
H -1.296102 -1.255607 0.613346
H -2.809202 1.927549 1.667888
H -2.821389 2.497078 -0.029124
H 1.259793 0.834002 2.248335
H -5.011301 1.609270 0.633513
H -3.203446 -2.175748 -0.601103
H 3.590648 -0.824230 -1.875627
H 3.728106 0.280502 2.325246
H -7.262106 0.606112 0.358366
H -5.462070 -3.151102 -0.870980
H -7.522307 -1.782780 -0.396288
H 7.009253 1.123339 0.671496
H 6.929807 0.755950 -1.017578


