HCl - PANI                                                                     
P   LATTICE,NONEQUIV. ATOMS:50 1 P1                                            
MODE OF CALC=RELA                                                              
 28.355400 37.807200 38.638900 90.000000 90.000000 90.000000                   
ATOM= -1: X=0.00145209 Y=0.85602880 Z=0.00309954
          MULT= 1          ISPLIT= 8
 C1              781      .00050000         1.6000      17.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -2: X=0.02188006 Y=0.24676824 Z=0.74157003
          MULT= 1          ISPLIT= 8
 C2              781      .00050000         1.6000      17.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
 N1              781      .00050000         1.0000       7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -4: X=0.02537493 Y=0.10297282 Z=0.74839759
          MULT= 1          ISPLIT= 8
  2              781      .00050000         1.0000       7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -5: X=0.01476480 Y=0.98714451 Z=0.49818617
          MULT= 1          ISPLIT= 8
  3              781      .00050000         1.0000       7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -6: X=0.01121201 Y=0.11391215 Z=0.25088238
          MULT= 1          ISPLIT= 8
  4              781      .00050000         1.0000       7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -7: X=0.00576969 Y=0.02758984 Z=0.93962547
          MULT= 1          ISPLIT= 8
  1              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -8: X=0.03538749 Y=0.09484785 Z=0.92689161
          MULT= 1          ISPLIT= 8
  2              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -9: X=0.98367655 Y=0.98488516 Z=0.88505491
          MULT= 1          ISPLIT= 8
  3              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-10: X=0.99021733 Y=0.00818680 Z=0.82162593
          MULT= 1          ISPLIT= 8
  4              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-11: X=0.01985581 Y=0.07545805 Z=0.80878809
          MULT= 1          ISPLIT= 8
  5              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-12: X=0.04189293 Y=0.11823679 Z=0.86342571
          MULT= 1          ISPLIT= 8
  6              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-13: X=0.02260427 Y=0.07150763 Z=0.68810658
          MULT= 1          ISPLIT= 8
  7              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-14: X=0.05581122 Y=0.00580040 Z=0.67619672
          MULT= 1          ISPLIT= 8
  8              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-15: X=0.98808761 Y=0.10930513 Z=0.63450718
          MULT= 1          ISPLIT= 8
  9              781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-16: X=0.98425226 Y=0.08165563 Z=0.57202824
          MULT= 1          ISPLIT= 8
  10             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-17: X=0.01728328 Y=0.01603346 Z=0.56002200
          MULT= 1          ISPLIT= 8
  11             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-18: X=0.05326877 Y=0.97878568 Z=0.61326539
          MULT= 1          ISPLIT= 8
  12             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-19: X=0.01309892 Y=0.01995026 Z=0.43757055
          MULT= 1          ISPLIT= 8
  13             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-20: X=0.97655376 Y=0.98647624 Z=0.38259026
          MULT= 1          ISPLIT= 8
  14             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-21: X=0.04943204 Y=0.08485926 Z=0.42867008
          MULT= 1          ISPLIT= 8
  15             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-22: X=0.04904744 Y=0.11488551 Z=0.36686809
          MULT= 1          ISPLIT= 8
  16             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-23: X=0.01280847 Y=0.08130733 Z=0.31168484
          MULT= 1          ISPLIT= 8
  17             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-24: X=0.97604593 Y=0.01648255 Z=0.32075057
          MULT= 1          ISPLIT= 8
  18             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-25: X=0.00793007 Y=0.08522448 Z=0.18894595
          MULT= 1          ISPLIT= 8
  19             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-26: X=0.03980184 Y=0.01930664 Z=0.17650818
          MULT= 1          ISPLIT= 8
  20             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-27: X=0.97293677 Y=0.12340695 Z=0.13587916
          MULT= 1          ISPLIT= 8
  21             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-28: X=0.97047848 Y=0.09702975 Z=0.07272037
          MULT= 1          ISPLIT= 8
  22             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-29: X=0.00259329 Y=0.03107654 Z=0.06037770
          MULT= 1          ISPLIT= 8
  23             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-30: X=0.03589844 Y=0.99243150 Z=0.11376721
          MULT= 1          ISPLIT= 8
  24             781      .00050000         1.0000       6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-31: X=0.05689672 Y=0.12668019 Z=0.96768324
          MULT= 1          ISPLIT= 8
  1              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-32: X=0.96009540 Y=0.93408999 Z=0.89611109
          MULT= 1          ISPLIT= 8
  2              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-33: X=0.96858110 Y=0.97628857 Z=0.78098619
          MULT= 1          ISPLIT= 8
  3              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-34: X=0.06551265 Y=0.16914181 Z=0.85258656
          MULT= 1          ISPLIT= 8
  4              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-35: X=0.08832160 Y=0.97777821 Z=0.71572575
          MULT= 1          ISPLIT= 8
  5              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-36: X=0.96326379 Y=0.16001708 Z=0.64431944
          MULT= 1          ISPLIT= 8
  6              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-37: X=0.95327754 Y=0.11002013 Z=0.53218224
          MULT= 1          ISPLIT= 8
  7              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-38: X=0.08220100 Y=0.92914711 Z=0.60411717
          MULT= 1          ISPLIT= 8
  8              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-39: X=0.01706282 Y=0.93677708 Z=0.49657786
          MULT= 1          ISPLIT= 8
  9              781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-40: X=0.94607949 Y=0.93690412 Z=0.38876598
          MULT= 1          ISPLIT= 8
  10             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-41: X=0.08052130 Y=0.11100560 Z=0.46990615
          MULT= 1          ISPLIT= 8
  11             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-42: X=0.07901397 Y=0.16469772 Z=0.36087237
          MULT= 1          ISPLIT= 8
  12             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-43: X=0.94433434 Y=0.99057041 Z=0.27959271
          MULT= 1          ISPLIT= 8
  13             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-44: X=0.00887757 Y=0.16427645 Z=0.25239591
          MULT= 1          ISPLIT= 8
  14             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-45: X=0.07014479 Y=0.99000823 Z=0.21607438
          MULT= 1          ISPLIT= 8
  15             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-46: X=0.94452694 Y=0.17335874 Z=0.14497851
          MULT= 1          ISPLIT= 8
  16             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-47: X=0.93889014 Y=0.12560268 Z=0.03309471
          MULT= 1          ISPLIT= 8
  17             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-48: X=0.06008358 Y=0.94164832 Z=0.10333401
          MULT= 1          ISPLIT= 8
  18             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-49: X=0.02647756 Y=0.15930640 Z=0.74633634
          MULT= 1          ISPLIT= 8
  19             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=-50: X=0.99826032 Y=0.94363723 Z=0.00157283
          MULT= 1          ISPLIT= 8
  20             781      .00050000         0.9000       1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   1      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1