%chk=000050506.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050506

0 1
 Br   3.081400      -4.022000       1.837800    
 O    2.906500      0.4768000     -0.6040000    
 O   0.2977000      -4.196800      0.4921000    
 N   -1.972400      -1.234500      -1.037200    
 N   -4.303800      0.1683000     -0.1679000    
 C   -3.283300      -1.537900      -1.624500    
 C   -2.131900     -0.8602000      0.3732000    
 C   -4.213200     -0.3247000      -1.548000    
 C   -3.024400      0.3751000      0.5173000    
 C   -1.075100      -2.382200      -1.165100    
 C   0.2941000      -2.088300     -0.6122000    
 C   -5.411500      0.9495000      0.1798000    
 C   0.8859000     -0.8709000     -0.9430000    
 C   0.9309000      -3.019500      0.2035000    
 C    2.152500     -0.6415000     -0.4087000    
 C    2.828500      -1.540500      0.4097000    
 C   -5.250700       2.266500      0.6550000    
 C   -6.721600      0.4426000      6.5600000E-02
 C    2.205400      -2.760400      0.7259000    
 C    4.066400     -0.9204000      0.7243000    
 C    4.063100      0.2982000      8.5800000E-02
 C   -6.355000       3.044800       1.002100    
 C   -7.825800       1.221100      0.4126000    
 C   -7.642400       2.522200      0.8809000    
 C    5.001000       1.381800      3.4000000E-03
 C    6.225400       1.305500      0.6748000    
 C    4.697600       2.521600     -0.7479000    
 C    7.136800       2.358500      0.5961000    
 C    5.609100       3.574500     -0.8267000    
 C    6.828900       3.492800     -0.1546000    
 H   -3.751200      -2.390300      -1.113600    
 H   -3.166600      -1.813500      -2.679700    
 H   -1.180300     -0.6117000      0.8542000    
 H   -2.570100      -1.691400      0.9432000    
 H   -3.838600      0.4798000      -2.194100    
 H   -5.193800     -0.6217000      -1.937200    
 H   -3.184400      0.5565000       1.587500    
 H   -2.513000       1.250800      9.7099997E-02
 H  -0.9465000      -2.638000      -2.225200    
 H   -1.526400      -3.258700     -0.6842000    
 H   0.4153000     -0.1375000      -1.587400    
 H   -4.263800       2.712300      0.7508000    
 H   -6.888600     -0.5735000     -0.2848000    
 H    4.857700      -1.321700       1.342200    
 H   -6.212900       4.058900       1.364100    
 H   -8.828300      0.8134000      0.3210000    
 H   -8.502200       3.128300       1.151100    
 H   0.8782000      -4.723700       1.068000    
 H    6.495800      0.4358000       1.268200    
 H    3.758200       2.623700      -1.285700    
 H    8.086600       2.295400       1.119200    
 H    5.369800       4.458200      -1.411100    
 H    7.538600       4.312700     -0.2160000    


%chk=000050506-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000050506

0 1
Br 3.716567 -4.392588 1.133510
O 2.771347 0.531306 -0.421255
O 0.636211 -4.561727 0.357887
N -2.054483 -1.468204 -0.623724
N -4.382982 0.182593 -0.123846
C -3.314199 -1.694651 -1.370016
C -2.367497 -0.983404 0.742392
C -4.112194 -0.384067 -1.465661
C -3.162664 0.332177 0.692781
C -1.159426 -2.647425 -0.617473
C 0.289887 -2.275133 -0.317647
C -5.459750 1.089308 0.054573
C 0.767985 -0.967713 -0.547301
C 1.181995 -3.283494 0.174643
C 2.112169 -0.704768 -0.266990
C 3.031481 -1.674593 0.233437
C -5.372046 2.187569 0.964805
C -6.694310 0.910701 -0.644296
C 2.534766 -2.978385 0.448881
C 4.299386 -1.000566 0.388863
C 4.120820 0.320554 -0.009413
C -6.471604 3.047180 1.174202
C -7.780609 1.781777 -0.433850
C -7.686687 2.858732 0.479607
C 5.012389 1.476022 -0.081085
C 6.372212 1.363400 0.325686
C 4.537594 2.730558 -0.557421
C 7.231992 2.476654 0.256658
C 5.403268 3.841057 -0.624075
C 6.753225 3.721691 -0.218451
H -3.949909 -2.474352 -0.878859
H -3.068819 -2.041349 -2.391206
H -1.422949 -0.811052 1.288537
H -2.959552 -1.745415 1.309481
H -3.529077 0.342044 -2.077751
H -5.059077 -0.582464 -1.990383
H -3.449636 0.595614 1.725296
H -2.505663 1.142526 0.297794
H -1.207621 -3.117744 -1.620303
H -1.489196 -3.431081 0.103904
H 0.075728 -0.212610 -0.928078
H -4.439226 2.392726 1.497321
H -6.822476 0.070193 -1.333567
H 5.223594 -1.445883 0.749775
H -6.367356 3.880902 1.878773
H -8.714491 1.608519 -0.981734
H -8.535547 3.530982 0.641444
H 1.326359 -5.180765 0.717370
H 6.754860 0.405951 0.696203
H 3.493347 2.819719 -0.871063
H 8.275918 2.376127 0.573271
H 5.025392 4.800954 -0.992899
H 7.424156 4.585995 -0.271048


