BASE=BASE,<BASE>,</BASE> 

ZMATRIX=mol,FREEZM,<ZMAT>,</ZMAT> 
AMPLITUDES=mol,FREEU,<FAMPL>,</FAMPL> 

GF=mol,AUTO,0.049477
INT=INT,<INT>,</INT> 
; Long + Short 
BGL=1-1,3,2-3,2 
MINIMIZE=GEDINT,1-1,2-3 

STOP 



<BASE> 
 MaxIter 30 
 molecules mol 
 jobname N-bromo-2,5-pyrrolidindione 
 FurMultR=0 
 MinOrthoParams=1 
</BASE> 


<mol> 
 formula C4H4O2NBr 
 amount  1.0 
</mol> 


<SEC>
15.0   1.0 
20.0   1.0 
25.0   1.0 
30.0   1.0 
35.0   1.0 
40.0   1.0 
45.0   1.0 
50.0   1.0 
55.0   1.0 
60.0   1.0 
65.0   1.0 
70.0   1.0 
</SEC>



<ZMAT>
C 
C  1 Rcc1 
C  2 Rcc2 1 Accc
C  3 Rcc1 2 Accc 1 F1 
N  1 Rcn  4 Rcn  3 F!  4 
O  1 Rco  2 Aco  3 F2 
O  4 Rco  3 Aco  2 F2 
Br 5 Rbr  1 Acl  6 F1
H  2 Rch  1 Ach  6 Fch1 
H  2 Rch  1 Ach  6 Fch2 
H  3 Rch  4 Ach  7 Fch1 
H  3 Rch  4 Ach  7 Fch2 
 
 Rcc1   1.5178   1 
 Rcc2   1.5292   1 
 Rcn    1.4014   2 
 Rco    1.2003   3 
 Rbr    1.8761   4 
 Rch    1.0928   
 
 Accc   105.9    
 Aco    128.62   6 
 Acl    121.20   7 
 Ach    108.04   
 
 F1      0.00 
 F2    180.00 
 F!    180.00 
 Fch1   58.08 
 Fch2  -58.08 
</ZMAT>



<FAMPL>
;--------------------------------------------------------------
;A1  A2      Comm(r)        U         Corr         A         G 
;--------------------------------------------------------------
C3   H11    1.091410    0.076800    0.001390   0.000000      
C3   H12    1.091410    0.076800    0.001390   0.000000         
C2   H9     1.091410    0.076800    0.001390   0.000000         
C2   H10    1.091410    0.076800    0.001390   0.000000        
C1   O6     1.199820    0.036900    0.000480   0.000000      10   
C4   O7     1.199820    0.036900    0.000480   0.000000      10   
C1   N5     1.401680    0.049400   -0.000280   0.000000      20   
C4   N5     1.401680    0.049400   -0.000280   0.000000      20   
C1   C2     1.517230    0.053000    0.000570   0.000000      30   
C3   C4     1.517230    0.053000    0.000570   0.000000      30   
C2   C3     1.527160    0.052200    0.002040   0.000000      30   
H11   H12   1.759083    0.124300    0.004830   0.000000         
H9   H10    1.759083    0.124300    0.004830   0.000000         
N5   Br8    1.875280    0.049400    0.000820   0.000000      40 
C4   H12    2.125260    0.115600    0.002000   0.000000      
C1   H9     2.125260    0.115600    0.002000   0.000000      
C1   H10    2.125260    0.115600    0.002000   0.000000      
C4   H11    2.125270    0.115600    0.001990   0.000000      
C2   H12    2.201657    0.112800    0.004040   0.000000      
C3   H10    2.201657    0.112800    0.004040   0.000000      
C2   H11    2.201657    0.112700    0.004040   0.000000      
C3   H9     2.201657    0.112800    0.004040   0.000000      
N5   O7     2.305996    0.055200    0.000110   0.000000      50   
N5   O6     2.305996    0.055200    0.000110   0.000000      50   
C3   N5     2.326453    0.059400    0.016870   0.000000      50   
C2   N5     2.326463    0.059300    0.016860   0.000000      50   
C1   C4     2.347161    0.056000    0.013670   0.000000      50   
C2   C4     2.400091    0.063000    0.031760   0.000000      50   
C1   C3     2.400091    0.062900    0.031760   0.000000      50   
H9   H12    2.456779    0.188300   -0.056250   0.000000      0   
H10   H11   2.456779    0.188300   -0.056250   0.000000      0   
C3   O7     2.456957    0.062600   -0.003670   0.000000      60   
C2   O6     2.456957    0.062600   -0.003670   0.000000      60   
O6   H9     2.796195    0.164900   -0.018290   0.000000         
H11   O7    2.796195    0.164900   -0.018290   0.000000         
O6   H10    2.796205    0.164900   -0.018300   0.000000         
H12   O7    2.796205    0.164900   -0.018300   0.000000         
C1   Br8    2.858196    0.074400    0.006700   0.000000      70   
C4   Br8    2.896122    0.074400    0.006700   0.000000      70   
H9   H11    2.948104    0.178900    0.030810   0.000000        
H10   H12   2.948124    0.178900    0.030790   0.000000         
N5   H12    3.015795    0.227400    0.059960   0.000000         
N5   H11    3.015805    0.227400    0.059950   0.000000        
N5   H10    3.015805    0.227300    0.059950   0.000000         
N5   H9     3.015815    0.227300    0.059940   0.000000         
C1   H12    3.105786    0.259000    0.086780   0.000000         
C4   H10    3.105786    0.259000    0.086780   0.000000         
C1   H11    3.105806    0.259000    0.086760   0.000000         
C4   H9     3.105806    0.259000    0.086760   0.000000         
O6   Br8    3.116189    0.119500    0.001550   0.000000      80   
O7   Br8    3.183448    0.119600    0.001550   0.000000      80   
C1   O7     3.478750    0.059500    0.020090   0.000000      90   
C4   O6     3.478750    0.059500    0.020090   0.000000      90   
C2   O7     3.557903    0.070400    0.049720   0.000000      90   
C3   O6     3.557903    0.070300    0.049720   0.000000      90   
C2   Br8    4.122813    0.070100    0.030370   0.000000     100   
C3   Br8    4.139836    0.070100    0.030370   0.000000     100   
H10   O7    4.202107    0.315500    0.122190   0.000000      
O6   H12    4.202127    0.315400    0.122170   0.000000         
H9   O7     4.202127    0.315500    0.122170   0.000000         
O6   H11    4.202137    0.315400    0.122160   0.000000         
O6   O7     4.549532    0.065600    0.025620   0.000000     
H10   Br8   4.714565    0.261700    0.077420   0.000000     
H9   Br8    4.714585    0.261700    0.077400   0.000000         
H12   Br8   4.737696    0.261900    0.077440   0.000000         
H11   Br8   4.737716    0.261900    0.077420   0.000000         
;--------------------------------------------------------------
</FAMPL>

                                                                      
                                                                      
<INT>                                                                 
#---------------------------Intensity---------------------------#     
#---------------------------------------------------------------#     
#         S               I(S)                                        
#---------------------------------------------------------------#     
INT1 Scale=0.8 VarSc=0 
   9.400000      0.6562646    
   9.600000      0.6490175    
   9.800000      0.6419508    
   10.00000      0.6375826    
   10.20000      0.6360273    
   10.40000      0.6400108    
   10.60000      0.6479315    
   10.80000      0.6564797    
   11.00000      0.6626194    
   11.20000      0.6626928    
   11.40000      0.6591367    
   11.60000      0.6513056    
   11.80000      0.6440348    
   12.00000      0.6385940    
   12.20000      0.6354089    
   12.40000      0.6334412    
   12.60000      0.6309826    
   12.80000      0.6297590    
   13.00000      0.6270306    
   13.20000      0.6267061    
   13.40000      0.6275595    
   13.60000      0.6293855    
   13.80000      0.6322384    
   14.00000      0.6333369    
   14.20000      0.6311570    
   14.40000      0.6267468    
   14.60000      0.6206101    
   14.80000      0.6141474    
   15.00000      0.6086582    
   15.20000      0.6058552    
   15.40000      0.6055706    
   15.60000      0.6060004    
   15.80000      0.6071094    
   16.00000      0.6082703    
   16.20000      0.6093132    
   16.40000      0.6104825    
   16.60000      0.6114057    
   16.80000      0.6116919    
   17.00000      0.6115829    
   17.20000      0.6113749    
   17.40000      0.6104378    
   17.60000      0.6098611    
   17.80000      0.6096224    
   18.00000      0.6092254    
   18.20000      0.6092713    
   18.40000      0.6090323    
   18.60000      0.6083308    
   18.80000      0.6074087    
   19.00000      0.6059015    
   19.20000      0.6056927    
   19.40000      0.6056193    
   19.60000      0.6059740    
   19.80000      0.6069914    
   20.00000      0.6083437    
   20.20000      0.6097463    
   20.40000      0.6105103    
   20.60000      0.6110142    
   20.80000      0.6127567    
   21.00000      0.6139683    
   21.20000      0.6159187    
   21.40000      0.6177115    
   21.60000      0.6196940    
   21.80000      0.6213865    
   22.00000      0.6226394    
   22.20000      0.6237899    
   22.40000      0.6244945    
   22.60000      0.6251509    
   22.80000      0.6255977    
   23.00000      0.6262301    
   23.20000      0.6275588    
   23.40000      0.6291278    
   23.60000      0.6303295    
   23.80000      0.6315827    
   24.00000      0.6335646    
   24.20000      0.6356077    
   24.40000      0.6380356    
   24.60000      0.6405341    
   24.80000      0.6433245    
   25.00000      0.6452497    
   25.20000      0.6472267    
   25.40000      0.6482745    
   25.60000      0.6497354    
   25.80000      0.6525800    
   26.00000      0.6548016    
   26.20000      0.6576381    
   26.40000      0.6607693    
   26.60000      0.6637998    
   26.80000      0.6669583    
   27.00000      0.6698549    
   27.20000      0.6730017    
   27.40000      0.6755594    
   27.60000      0.6785964    
   27.80000      0.6805657    
   28.00000      0.6831328    
   28.20000      0.6853114    
   28.40000      0.6868780    
   28.60000      0.6888567    
   28.80000      0.6911654    
   29.00000      0.6934168    
   29.20000      0.6953204    
INT1 Scale=0.75 
  8.200000  0.683985 
  8.400000  0.681782 
  8.600000  0.679273 
  8.800000  0.676560 
  9.000000  0.673139 
  9.200000  0.668228 
  9.400000  0.662015 
  9.600000  0.654751 
  9.800000  0.648023 
  10.000000  0.643096 
  10.200000  0.641837 
  10.400000  0.645348 
  10.600000  0.650959 
  10.800000  0.658704 
  11.000000  0.662928 
  11.200000  0.664159 
  11.400000  0.660885 
  11.600000  0.655183 
  11.800000  0.648043 
  12.000000  0.643617 
  12.200000  0.639658 
  12.400000  0.637459 
  12.600000  0.635034 
  12.800000  0.633031 
  13.000000  0.631676 
  13.200000  0.630534 
  13.400000  0.631518 
  13.600000  0.633545 
  13.800000  0.635141 
  14.000000  0.636148 
  14.200000  0.634256 
  14.400000  0.630763 
  14.600000  0.624688 
  14.800000  0.619219 
  15.000000  0.614228 
  15.200000  0.611343 
  15.400000  0.609852 
  15.600000  0.610218 
  15.800000  0.611270 
  16.000000  0.612782 
  16.200000  0.613984 
  16.400000  0.614772 
  16.600000  0.615749 
  16.800000  0.616520 
  17.000000  0.616384 
  17.200000  0.615982 
  17.400000  0.614983 
  17.600000  0.614539 
  17.800000  0.613644 
  18.000000  0.613439 
  18.200000  0.613203 
  18.400000  0.612783 
  18.600000  0.611463 
  18.800000  0.610024 
  19.000000  0.609396 
  19.200000  0.609025 
  19.400000  0.608433 
  19.600000  0.608671 
  19.800000  0.609771 
  20.000000  0.610597 
  20.200000  0.611309 
  20.400000  0.611808 
  20.600000  0.612494 
  20.800000  0.613481 
  21.000000  0.614345 
  21.200000  0.615634 
  21.400000  0.617262 
  21.600000  0.618838 
  21.800000  0.620113 
  22.000000  0.621050 
  22.200000  0.621812 
  22.400000  0.622111 
  22.600000  0.623099 
  22.800000  0.622978 
  23.000000  0.623371 
  23.200000  0.623922 
  23.400000  0.624406 
  23.600000  0.625035 
  23.800000  0.625846 
  24.000000  0.627172 
  24.200000  0.628265 
  24.400000  0.630204 
  24.600000  0.631830 
  24.800000  0.633529 
  25.000000  0.635196 
  25.200000  0.636068 
  25.400000  0.637664 
  25.600000  0.638354 
  25.800000  0.639460 
  26.000000  0.640831 
  26.200000  0.643148 
  26.400000  0.645750 
  26.600000  0.647569 
  26.800000  0.650179 
  27.000000  0.652235 
  27.200000  0.654491 
  27.400000  0.656393 
  27.600000  0.658401 
  27.800000  0.660177 
  28.000000  0.661674 
  28.200000  0.662226 
  28.400000  0.664220 
  28.600000  0.665770 
  28.800000  0.666820 
  29.000000  0.668116 
  29.200000  0.670590 
INT2
  4.400000  0.329057 
  4.600000  0.334109 
  4.800000  0.338556 
  5.000000  0.342919 
  5.200000  0.347489 
  5.400000  0.351839 
  5.600000  0.356408 
  5.800000  0.360353 
  6.000000  0.362631 
  6.200000  0.361723 
  6.400000  0.359092 
  6.600000  0.353799 
  6.800000  0.347855 
  7.000000  0.341695 
  7.200000  0.337691 
  7.400000  0.335332 
  7.600000  0.335121 
  7.800000  0.336537 
  8.000000  0.338097 
  8.200000  0.339769 
  8.400000  0.341563 
  8.600000  0.342678 
  8.800000  0.343459 
  9.000000  0.343851 
  9.200000  0.343518 
  9.400000  0.342279 
  9.600000  0.340114 
  9.800000  0.338070 
  10.000000  0.336667 
  10.200000  0.337335 
  10.400000  0.339738 
  10.600000  0.344315 
  10.800000  0.349345 
  11.000000  0.352834 
  11.200000  0.354666 
  11.400000  0.353910 
  11.600000  0.351871 
  11.800000  0.350141 
  12.000000  0.348358 
  12.200000  0.347941 
  12.400000  0.348189 
  12.600000  0.348893 
  12.800000  0.348556 
  13.000000  0.349290 
  13.200000  0.349997 
  13.400000  0.351162 
  13.600000  0.352961 
  13.800000  0.354740 
  14.000000  0.356512 
  14.200000  0.357142 
  14.400000  0.356574 
  14.600000  0.354891 
  14.800000  0.352631 
  15.000000  0.350822 
  15.200000  0.349949 
  15.400000  0.349533 
  15.600000  0.350457 
  15.800000  0.351302 
  16.000000  0.352830 
  16.200000  0.353933 
  16.400000  0.355013 
  16.600000  0.356238 
  16.800000  0.356515 
  17.000000  0.357011 
  17.200000  0.358067 
INT2
  4.400000  0.406076 
  4.600000  0.414891 
  4.800000  0.422469 
  5.000000  0.429366 
  5.200000  0.434793 
  5.400000  0.440484 
  5.600000  0.446782 
  5.800000  0.453082 
  6.000000  0.456814 
  6.200000  0.456722 
  6.400000  0.453123 
  6.600000  0.446525 
  6.800000  0.437527 
  7.000000  0.429572 
  7.200000  0.423421 
  7.400000  0.420586 
  7.600000  0.420979 
  7.800000  0.423919 
  8.000000  0.427328 
  8.200000  0.430720 
  8.400000  0.433103 
  8.600000  0.434388 
  8.800000  0.435661 
  9.000000  0.436961 
  9.200000  0.437025 
  9.400000  0.435192 
  9.600000  0.433035 
  9.800000  0.429907 
  10.000000  0.428087 
  10.200000  0.429253 
  10.400000  0.433953 
  10.600000  0.441239 
  10.800000  0.449426 
  11.000000  0.455064 
  11.200000  0.457965 
  11.400000  0.455774 
  11.600000  0.452548 
  11.800000  0.448958 
  12.000000  0.446273 
  12.200000  0.445818 
  12.400000  0.446161 
  12.600000  0.447307 
  12.800000  0.447219 
  13.000000  0.448186 
  13.200000  0.448460 
  13.400000  0.450348 
  13.600000  0.453183 
  13.800000  0.456189 
  14.000000  0.458839 
  14.200000  0.459503 
  14.400000  0.458569 
  14.600000  0.455545 
  14.800000  0.451785 
  15.000000  0.449063 
  15.200000  0.447339 
  15.400000  0.447677 
  15.600000  0.448468 
  15.800000  0.450093 
  16.000000  0.452125 
  16.200000  0.453419 
  16.400000  0.454508 
  16.600000  0.456081 
  16.800000  0.455704 
  17.000000  0.455817 
  17.200000  0.456508 
INT2 Scale=0.8 VarSc=0 
  4.600000  0.539457 
  4.800000  0.549861 
  5.000000  0.559138 
  5.200000  0.566917 
  5.400000  0.573883 
  5.600000  0.581032 
  5.800000  0.589072 
  6.000000  0.593825 
  6.200000  0.595050 
  6.400000  0.591537 
  6.600000  0.583893 
  6.800000  0.572592 
  7.000000  0.561978 
  7.200000  0.553642 
  7.400000  0.550040 
  7.600000  0.550782 
  7.800000  0.555333 
  8.000000  0.560602 
  8.200000  0.564387 
  8.400000  0.567784 
  8.600000  0.569522 
  8.800000  0.570632 
  9.000000  0.572298 
  9.200000  0.572252 
  9.400000  0.570187 
  9.600000  0.566381 
  9.800000  0.562028 
  10.000000  0.559751 
  10.200000  0.560641 
  10.400000  0.567238 
  10.600000  0.577614 
  10.800000  0.588619 
  11.000000  0.596498 
  11.200000  0.599877 
  11.400000  0.598242 
  11.600000  0.593448 
  11.800000  0.588943 
  12.000000  0.586324 
  12.200000  0.585753 
  12.400000  0.587106 
  12.600000  0.588960 
  12.800000  0.589146 
  13.000000  0.590660 
  13.200000  0.591621 
  13.400000  0.594784 
  13.600000  0.598268 
  13.800000  0.602913 
  14.000000  0.606032 
  14.200000  0.607375 
  14.400000  0.606116 
  14.600000  0.601987 
  14.800000  0.596703 
  15.000000  0.592843 
  15.200000  0.590662 
  15.400000  0.591021 
  15.600000  0.592434 
  15.800000  0.594497 
  16.000000  0.597605 
  16.200000  0.599078 
  16.400000  0.600282 
  16.600000  0.601428 
INT2  Lam=0.049715  NtoP=361.835 
   4.600000      0.5525538    
   4.800000      0.5632029    
   5.000000      0.5726228    
   5.200000      0.5804559    
   5.400000      0.5874296    
   5.600000      0.5949938    
   5.800000      0.6027697    
   6.000000      0.6076269    
   6.200000      0.6086079    
   6.400000      0.6053138    
   6.600000      0.5979629    
   6.800000      0.5870370    
   7.000000      0.5770132    
   7.200000      0.5690019    
   7.400000      0.5659057    
   7.600000      0.5667512    
   7.800000      0.5712369    
   8.000000      0.5768139    
   8.200000      0.5811756    
   8.400000      0.5849923    
   8.600000      0.5872400    
   8.800000      0.5890095    
   9.000000      0.5909532    
   9.200000      0.5916242    
   9.400000      0.5900453    
   9.600000      0.5870906    
   9.800000      0.5835107    
   10.00000      0.5819257    
   10.20000      0.5838040    
   10.40000      0.5909650    
   10.60000      0.6017767    
   10.80000      0.6132318    
   11.00000      0.6217188    
   11.20000      0.6257967    
   11.40000      0.6251163    
   11.60000      0.6211829    
   11.80000      0.6177294    
   12.00000      0.6158140    
   12.20000      0.6161263    
   12.40000      0.6180157    
   12.60000      0.6204606    
   12.80000      0.6214851    
   13.00000      0.6236717    
   13.20000      0.6254082    
   13.40000      0.6293432    
   13.60000      0.6335326    
   13.80000      0.6388431    
   14.00000      0.6426011    
   14.20000      0.6446704    
   14.40000      0.6444119    
   14.60000      0.6411862    
   14.80000      0.6372792    
   15.00000      0.6344674    
   15.20000      0.6335697    
   15.40000      0.6345233    
   15.60000      0.6370792    
   15.80000      0.6399428    
   16.00000      0.6437639    
   16.20000      0.6462023    
   16.40000      0.6483013    
   16.60000      0.6500977 
</INT>                                                                

