%chk=000049849.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049849

0 1
 Br  -3.027900       2.825000     -0.3753000    
 O    1.930800       2.050500     -0.7606000    
 N  -0.5303000      0.9731000      0.1758000    
 N    3.537700     -0.2617000     -0.2920000    
 N    5.027100      -1.805100      -1.162600    
 N    5.646300     -0.7395000      0.7549000    
 C    1.881400       1.348300      0.4811000    
 C   0.7419000      0.3304000      0.4180000    
 C    3.239500      0.7096000      0.7666000    
 C   -1.733900      0.2916000      0.1098000    
 C   -2.961000      0.9440000     -0.1289000    
 C   -1.751100      -1.106200      0.2842000    
 C   -4.148100      -1.157300     -1.4200000E-02
 C   -4.155700      0.2265000     -0.1901000    
 C   -2.945700      -1.823600      0.2229000    
 C   -5.424100      -1.926200     -8.0200002E-02
 C    4.673100     -0.8793000     -0.2094000    
 H    1.667200       2.092100       1.257300    
 H   0.9315000     -0.3815000     -0.3944000    
 H   0.7140000     -0.2189000       1.366800    
 H    3.215800      0.2201000       1.747100    
 H    4.004200       1.495900      0.7709000    
 H  -0.5514000       1.977300      3.5900000E-02
 H  -0.8432000      -1.673600      0.4699000    
 H   -5.097200      0.7399000     -0.3730000    
 H   -2.927400      -2.901200      0.3629000    
 H    2.158400       1.408100      -1.454400    
 H   -6.127600      -1.463100     -0.7804000    
 H   -5.252500      -2.950100     -0.4294000    
 H   -5.889300      -1.967300      0.9097000    
 H    4.410900      -2.018800      -1.939300    
 H    5.910300      -2.301400      -1.117700    
 H    6.502500      -1.281900      0.7154000    
 H    5.547700     -9.8600000E-02   1.534000    


%chk=000049849-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000049849

0 1
Br -2.632045 2.455396 -1.471756
O 1.909840 2.053548 -0.540121
N -0.441350 0.791910 0.108226
N 3.735466 0.198091 -0.344050
N 5.057645 -1.222717 -1.661327
N 5.597702 -1.009954 0.613126
C 1.868387 1.307541 0.721717
C 0.777876 0.210504 0.661954
C 3.275838 0.695632 0.967007
C -1.662157 0.138112 0.069700
C -2.809857 0.704353 -0.569323
C -1.864459 -1.141801 0.676439
C -4.246658 -1.193967 0.027900
C -4.059865 0.068879 -0.595796
C -3.120634 -1.779759 0.655422
C -5.608849 -1.867121 0.026980
C 4.753955 -0.626319 -0.434979
H 1.610465 2.041164 1.506196
H 1.147033 -0.642188 0.047472
H 0.595238 -0.167048 1.689436
H 3.215421 -0.097540 1.747996
H 3.942636 1.500058 1.346030
H -0.282982 1.604038 -0.498540
H -1.017602 -1.639298 1.158967
H -4.899064 0.556641 -1.103669
H -3.223662 -2.760785 1.135581
H 2.560724 1.513965 -1.093399
H -6.096165 -1.800900 -0.963264
H -5.525367 -2.936584 0.289573
H -6.295181 -1.399755 0.760293
H 4.411402 -1.026960 -2.423103
H 6.021957 -1.448032 -1.897405
H 6.139877 -1.868919 0.560151
H 5.538334 -0.533085 1.507869


