    1    0    2                                               
db12polL.dat                                                      
D-ADENOSINE - with 5' - OH end group and 3' - O(minus)        
                                                              
 DA5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00    180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.52    109.59   -127.70 
  15   C8    CK    B   14  12  11    1.37    131.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.30    113.93    177.00 
  18   C5    CB    S   17  15  14    1.39    104.00      0.00 
  19   C6    CA    B   18  17  15    1.40    132.42    180.00 
  20   N6    N2    B   19  18  17    1.34    123.50      0.00 
  21   H61   H     E   20  19  18    1.01    120.00    180.00 
  22   H62   H     E   20  19  18    1.01    120.00      0.00 
  23   N1    NC    S   19  18  17    1.34    117.43    180.00 
  24   C2    CQ    B   23  19  18    1.33    118.80      0.00 
  25   H2    H5    E   24  23  19    1.08    120.00    180.00 
  26   N3    NC    S   24  23  19    1.32    129.17      0.00 
  27   C4    CB    E   26  24  23    1.35    110.80      0.00 
  28   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  29   H3'   H1    E   28   9   6    1.09    109.50     30.00 
  30   C2'   CT    B   28   9   6    1.53    102.80    -86.30 
  31   H2'1  HC    E   30  28   9    1.09    109.50    120.00 
  32   H2'2  HC    E   30  28   9    1.09    109.50    240.00 
  33   O3'   OS    M   28   9   6    1.42    116.52   -203.47 
                                                               
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, A5E
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.81993 -0.08690
 -0.72277  0.47016  0.08678 -0.51266 -0.25571
  0.67510 -0.66438  0.35784  0.35784 -0.78871
  0.55381  0.03031 -0.82283  0.83402  0.36314
  0.00658 -0.42813  0.17425  0.17425 -0.56838

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-ADENOSINE - with 5' - phosphate group and 3' - O(minus) group
                                                              
 DA   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.52    109.59   -127.70 
  17   C8    CK    B   16  14  13    1.37    131.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.30    113.93    177.00 
  20   C5    CB    S   19  17  16    1.39    104.00      0.00 
  21   C6    CA    B   20  19  17    1.40    132.42    180.00 
  22   N6    N2    B   21  20  19    1.34    123.50      0.00 
  23   H61   H     E   22  21  20    1.01    120.00    180.00 
  24   H62   H     E   22  21  20    1.01    120.00      0.00 
  25   N1    NC    S   21  20  19    1.34    117.43    180.00 
  26   C2    CQ    B   25  21  20    1.33    118.80      0.00 
  27   H2    H5    E   26  25  21    1.08    120.00    180.00 
  28   N3    NC    S   26  25  21    1.32    129.17      0.00 
  29   C4    CB    E   28  26  25    1.35    110.80      0.00 
  30   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  31   H3'   H1    E   30  11   8    1.09    109.50     30.00 
  32   C2'   CT    B   30  11   8    1.53    102.80    -86.30 
  33   H2'1  HC    E   32  30  11    1.09    109.50    120.00 
  34   H2'2  HC    E   32  30  11    1.09    109.50    240.00 
  35   O3'   OS    M   30  11   8    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, A
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.81993 -0.08690 -0.72277  0.47016  0.08678
 -0.51266 -0.25571  0.67510 -0.66438  0.35784
  0.35784 -0.78871  0.55381  0.03031 -0.82283
  0.83402  0.36314  0.00658 -0.42813  0.17425
  0.17425 -0.56838
                                                              
IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-ADENOSINE - with 5' - phosphate group and 3' - OH group     
                                                              
 DA3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.52    109.59   -127.70 
  17   C8    CK    B   16  14  13    1.37    131.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.30    113.93    177.00 
  20   C5    CB    S   19  17  16    1.39    104.00      0.00 
  21   C6    CA    B   20  19  17    1.40    132.42    180.00 
  22   N6    N2    B   21  20  19    1.34    123.50      0.00 
  23   H61   H     E   22  21  20    1.01    120.00    180.00 
  24   H62   H     E   22  21  20    1.01    120.00      0.00 
  25   N1    NC    S   21  20  19    1.34    117.43    180.00 
  26   C2    CQ    B   25  21  20    1.33    118.80      0.00 
  27   H2    H5    E   26  25  21    1.08    120.00    180.00 
  28   N3    NC    S   26  25  21    1.32    129.17      0.00 
  29   C4    CB    E   28  26  25    1.35    110.80      0.00 
  30   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  31   H3'   H1    E   30  11   8    1.09    109.50     30.00 
  32   C2'   CT    B   30  11   8    1.53    102.80    -86.30 
  33   H2'1  HC    E   32  30  11    1.09    109.50    120.00 
  34   H2'2  HC    E   32  30  11    1.09    109.50    240.00 
  35   O3'   OH    M   30  11   8    1.42    116.52   -203.47 
  36   H3T   HO    M   35  30  11    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, A3E
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.81973 -0.08668 -0.72277  0.47016  0.08678
 -0.51266 -0.25571  0.67510 -0.66438  0.35784
  0.35784 -0.78871  0.55381  0.03031 -0.82283
  0.83402  0.36314  0.00658 -0.42813  0.17425
  0.17425 -0.69210  0.43160
                                                              
IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-ADENOSINE - with 5' - OH group and 3' - OH group            
                                                              
 DAN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00    180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.52    109.59   -127.70 
  15   C8    CK    B   14  12  11    1.37    131.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.30    113.93    177.00 
  18   C5    CB    S   17  15  14    1.39    104.00      0.00 
  19   C6    CA    B   18  17  15    1.40    132.42    180.00 
  20   N6    N2    B   19  18  17    1.34    123.50      0.00 
  21   H61   H     E   20  19  18    1.01    120.00    180.00 
  22   H62   H     E   20  19  18    1.01    120.00      0.00 
  23   N1    NC    S   19  18  17    1.34    117.43    180.00 
  24   C2    CQ    B   23  19  18    1.33    118.80      0.00 
  25   H2    H5    E   24  23  19    1.08    120.00    180.00 
  26   N3    NC    S   24  23  19    1.32    129.17      0.00 
  27   C4    CB    E   26  24  23    1.35    110.80      0.00 
  28   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  29   H3'   H1    E   28   9   6    1.09    109.50     30.00 
  30   C2'   CT    B   28   9   6    1.53    102.80    -86.30 
  31   H2'1  HC    E   30  28   9    1.09    109.50    120.00 
  32   H2'2  HC    E   30  28   9    1.09    109.50    240.00 
  33   O3'   OH    M   28   9   6    1.42    116.52   -203.47 
  34   H3T   HO    M   33  28   9    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, ADE
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.81993 -0.08688
 -0.72277  0.47016  0.08678 -0.51266 -0.25571
  0.67510 -0.66438  0.35784  0.35784 -0.78871
  0.55381  0.03031 -0.82283  0.83402  0.36314
  0.00658 -0.42813  0.17425  0.17425 -0.69210
  0.43160

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-ADENOSINE - with 5' - OH end group and 3' - O(minus)        
                                                              
 RA5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00    180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.52    109.59   -127.70 
  15   C8    CK    B   14  12  11    1.37    131.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.30    113.93    177.00 
  18   C5    CB    S   17  15  14    1.39    104.00      0.00 
  19   C6    CA    B   18  17  15    1.40    132.42    180.00 
  20   N6    N2    B   19  18  17    1.34    123.50      0.00 
  21   H61   H     E   20  19  18    1.01    120.00    180.00 
  22   H62   H     E   20  19  18    1.01    120.00      0.00 
  23   N1    NC    S   19  18  17    1.34    117.43    180.00 
  24   C2    CQ    B   23  19  18    1.33    118.80      0.00 
  25   H2    H5    E   24  23  19    1.08    120.00    180.00 
  26   N3    NC    S   24  23  19    1.32    129.17      0.00 
  27   C4    CB    E   26  24  23    1.35    110.80      0.00 
  28   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  29   H3'   H1    E   28   9   6    1.09    109.50     30.00 
  30   C2'   CT    B   28   9   6    1.53    102.80    -86.30 
  31   H2'1  H1    E   30  28   9    1.09    109.50    120.00 
  32   O2'   OH    S   30  28   9    1.43    109.50    240.00 
  33   HO'2  HO    E   32  30  28    0.96    107.00    180.00 
  34   O3'   OS    M   28   9   6    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RA5E
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.44651  0.07056
 -0.55303  0.45080  0.06087 -0.51418 -0.30850
  0.72621 -0.68542  0.36432  0.36432 -0.82612
  0.59460  0.02158 -0.85023  0.77086  0.38524
 -0.03028 -0.09549  0.16019 -0.51797  0.37270
 -0.50788

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-ADENOSINE - with 5' - phosphate group and 3' - O(minus) grou
                                                              
 RA   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.52    109.59   -127.70 
  17   C8    CK    B   16  14  13    1.37    131.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.30    113.93    177.00 
  20   C5    CB    S   19  17  16    1.39    104.00      0.00 
  21   C6    CA    B   20  19  17    1.40    132.42    180.00 
  22   N6    N2    B   21  20  19    1.34    123.50      0.00 
  23   H61   H     E   22  21  20    1.01    120.00    180.00 
  24   H62   H     E   22  21  20    1.01    120.00      0.00 
  25   N1    NC    S   21  20  19    1.34    117.43    180.00 
  26   C2    CQ    B   25  21  20    1.33    118.80      0.00 
  27   H2    H5    E   26  25  21    1.08    120.00    180.00 
  28   N3    NC    S   26  25  21    1.32    129.17      0.00 
  29   C4    CB    E   28  26  25    1.35    110.80      0.00 
  30   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  31   H3'   H1    E   30  11   8    1.09    109.50     30.00 
  32   C2'   CT    B   30  11   8    1.53    102.80    -86.30 
  33   H2'1  H1    E   32  30  11    1.09    109.50    120.00 
  34   O2'   OH    S   32  30  11    1.43    109.50    240.00 
  35   HO'2  HO    E   34  32  30    0.96    107.00    180.00 
  36   O3'   OS    M   30  11   8    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RA
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.44651  0.07056 -0.55303  0.45080  0.06087
 -0.51418 -0.30850  0.72621 -0.68542  0.36432
  0.36432 -0.82612  0.59460  0.02158 -0.85023
  0.77086  0.38524 -0.03028 -0.09549  0.16019
 -0.51797  0.37270 -0.50788

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-ADENOSINE - with 5' - phosphate group and 3' - OH group     
                                                              
 RA3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.52    109.59   -127.70 
  17   C8    CK    B   16  14  13    1.37    131.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.30    113.93    177.00 
  20   C5    CB    S   19  17  16    1.39    104.00      0.00 
  21   C6    CA    B   20  19  17    1.40    132.42    180.00 
  22   N6    N2    B   21  20  19    1.34    123.50      0.00 
  23   H61   H     E   22  21  20    1.01    120.00    180.00 
  24   H62   H     E   22  21  20    1.01    120.00      0.00 
  25   N1    NC    S   21  20  19    1.34    117.43    180.00 
  26   C2    CQ    B   25  21  20    1.33    118.80      0.00 
  27   H2    H5    E   26  25  21    1.08    120.00    180.00 
  28   N3    NC    S   26  25  21    1.32    129.17      0.00 
  29   C4    CB    E   28  26  25    1.35    110.80      0.00 
  30   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  31   H3'   H1    E   30  11   8    1.09    109.50     30.00 
  32   C2'   CT    B   30  11   8    1.53    102.80    -86.30 
  33   H2'1  H1    E   32  30  11    1.09    109.50    120.00 
  34   O2'   OH    S   32  30  11    1.43    109.50    240.00 
  35   HO'2  HO    E   34  32  30    0.96    107.00    180.00 
  36   O3'   OH    M   30  11   8    1.42    116.52   -203.47 
  37   H3T   HO    M   36  30  11    0.96    114.97    180.00 

CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RA3E
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.44651  0.07056 -0.55303  0.45080  0.06087
 -0.51418 -0.30850  0.72621 -0.68542  0.36432
  0.36432 -0.82612  0.59460  0.02158 -0.85023
  0.77086  0.38524 -0.03028 -0.09549  0.16019
 -0.51797  0.37270 -0.63107  0.43109

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-ADENOSINE - with 5' - OH group and 3' - OH group            
                                                              
 RAN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00    180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.52    109.59   -127.70 
  15   C8    CK    B   14  12  11    1.37    131.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.30    113.93    177.00 
  18   C5    CB    S   17  15  14    1.39    104.00      0.00 
  19   C6    CA    B   18  17  15    1.40    132.42    180.00 
  20   N6    N2    B   19  18  17    1.34    123.50      0.00 
  21   H61   H     E   20  19  18    1.01    120.00    180.00 
  22   H62   H     E   20  19  18    1.01    120.00      0.00 
  23   N1    NC    S   19  18  17    1.34    117.43    180.00 
  24   C2    CQ    B   23  19  18    1.33    118.80      0.00 
  25   H2    H5    E   24  23  19    1.08    120.00    180.00 
  26   N3    NC    S   24  23  19    1.32    129.17      0.00 
  27   C4    CB    E   26  24  23    1.35    110.80      0.00 
  28   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  29   H3'   H1    E   28   9   6    1.09    109.50     30.00 
  30   C2'   CT    B   28   9   6    1.53    102.80    -86.30 
  31   H2'1  H1    E   30  28   9    1.09    109.50    120.00 
  32   O2'   OH    S   30  28   9    1.43    109.50    240.00 
  33   HO'2  HO    E   32  30  28    0.96    107.00    180.00 
  34   O3'   OH    M   28   9   6    1.42    116.52   -203.47 
  35   H3T   HO    M   34  28   9    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RADE
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.44651  0.07056
 -0.55303  0.45080  0.06087 -0.51418 -0.30850
  0.72621 -0.68542  0.36432  0.36432 -0.82612
  0.59460  0.02158 -0.85023  0.77086  0.38524
 -0.03028 -0.09549  0.16019 -0.51797  0.37270
 -0.63107  0.43109

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-THYMINE - with 5' - OH end group and 3' - O(minus)          
                                                              
 DT5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.53    109.59   -127.70 
  15   C6    CM    B   14  12  11    1.37    123.04     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.34    121.22    177.30 
  18   C7    CT    3   17  15  14    1.50    121.63    180.00 
  19   H71   HC    E   18  17  15    1.09    109.50     60.00 
  20   H72   HC    E   18  17  15    1.09    109.50    180.00 
  21   H73   HC    E   18  17  15    1.09    109.50    300.00 
  22   C4    C     B   17  15  14    1.44    120.78      0.00 
  23   O4    O     E   22  17  15    1.23    125.35    180.00 
  24   N3    NA    B   22  17  15    1.38    114.07      0.00 
  25   H3    H     E   24  22  17    1.09    116.77    180.00 
  26   C2    C     S   24  22  17    1.38    126.46      0.00 
  27   O2    O     E   26  24  22    1.22    121.70    180.00 
  28   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  29   H3'   H1    E   28   9   6    1.09    109.50     30.00 
  30   C2'   CT    B   28   9   6    1.53    102.80    -86.30 
  31   H2'1  HC    E   30  28   9    1.09    109.50    120.00 
  32   H2'2  HC    E   30  28   9    1.09    109.50    240.00 
  33   O3'   OS    M   28   9   6    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, T5 
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.69554 -0.08715
 -0.77867  0.22501  0.26662 -0.33300 -0.14801
  0.05791  0.05791  0.05791  1.03625 -0.61267
 -1.13143  0.52214  1.18921 -0.68574  0.36314
  0.00658 -0.42813  0.17425  0.17425 -0.56838

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   C7                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
D-THYMINE - with 5' - phosphate group and 3' - O(minus) group 
                                                              
 DT   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.53    109.59   -127.70 
  17   C6    CM    B   16  14  13    1.37    123.04     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.34    121.22    177.30 
  20   C7    CT    3   19  17  16    1.50    121.63    180.00 
  21   H71   HC    E   20  19  17    1.09    109.50     60.00 
  22   H72   HC    E   20  19  17    1.09    109.50    180.00 
  23   H73   HC    E   20  19  17    1.09    109.50    300.00 
  24   C4    C     B   19  17  16    1.44    120.78      0.00 
  25   O4    O     E   24  19  17    1.23    125.35    180.00 
  26   N3    NA    B   24  19  17    1.38    114.07      0.00 
  27   H3    H     E   26  24  19    1.09    116.77    180.00 
  28   C2    C     S   26  24  19    1.38    126.46      0.00 
  29   O2    O     E   28  26  24    1.22    121.70    180.00 
  30   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  31   H3'   H1    E   30  11   8    1.09    109.50     30.00 
  32   C2'   CT    B   30  11   8    1.53    102.80    -86.30 
  33   H2'1  HC    E   32  30  11    1.09    109.50    120.00 
  34   H2'2  HC    E   32  30  11    1.09    109.50    240.00 
  35   O3'   OS    M   30  11   8    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, T
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.69554 -0.08715 -0.77867  0.22501  0.26662
 -0.33300 -0.14801  0.05791  0.05791  0.05791
  1.03625 -0.61267 -1.13143  0.52214  1.18921
 -0.68574  0.36314  0.00658 -0.42813  0.17425
  0.17425 -0.56838

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   C7                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
D-THYMINE - with 5' - phosphate group and 3' - OH group       
                                                              
 DT3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.53    109.59   -127.70 
  17   C6    CM    B   16  14  13    1.37    123.04     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.34    121.22    177.30 
  20   C7    CT    3   19  17  16    1.50    121.63    180.00 
  21   H71   HC    E   20  19  17    1.09    109.50     60.00 
  22   H72   HC    E   20  19  17    1.09    109.50    180.00 
  23   H73   HC    E   20  19  17    1.09    109.50    300.00 
  24   C4    C     B   19  17  16    1.44    120.78      0.00 
  25   O4    O     E   24  19  17    1.23    125.35    180.00 
  26   N3    NA    B   24  19  17    1.38    114.07      0.00 
  27   H3    H     E   26  24  19    1.09    116.77    180.00 
  28   C2    C     S   26  24  19    1.38    126.46      0.00 
  29   O2    O     E   28  26  24    1.22    121.70    180.00 
  30   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  31   H3'   H1    E   30  11   8    1.09    109.50     30.00 
  32   C2'   CT    B   30  11   8    1.53    102.80    -86.30 
  33   H2'1  HC    E   32  30  11    1.09    109.50    120.00 
  34   H2'2  HC    E   32  30  11    1.09    109.50    240.00 
  35   O3'   OH    M   30  11   8    1.42    116.52   -203.47 
  36   H3T   HO    M   35  30  11    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, T3
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.69554 -0.08713 -0.77867  0.22501  0.26662
 -0.33300 -0.14801  0.05791  0.05791  0.05791
  1.03625 -0.61267 -1.13143  0.52214  1.18921
 -0.68574  0.36314  0.00658 -0.42813  0.17425
  0.17425 -0.69210  0.43160

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   C7                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
D-THYMINE - with 5' - OH group and 3' - OH group              
                                                              
 DTN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.53    109.59   -127.70 
  15   C6    CM    B   14  12  11    1.37    123.04     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.34    121.22    177.30 
  18   C7    CT    3   17  15  14    1.50    121.63    180.00 
  19   H71   HC    E   18  17  15    1.09    109.50     60.00 
  20   H72   HC    E   18  17  15    1.09    109.50    180.00 
  21   H73   HC    E   18  17  15    1.09    109.50    300.00 
  22   C4    C     B   17  15  14    1.44    120.78      0.00 
  23   O4    O     E   22  17  15    1.23    125.35    180.00 
  24   N3    NA    B   22  17  15    1.38    114.07      0.00 
  25   H3    H     E   24  22  17    1.09    116.77    180.00 
  26   C2    C     S   24  22  17    1.38    126.46      0.00 
  27   O2    O     E   26  24  22    1.22    121.70    180.00 
  28   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  29   H3'   H1    E   28   9   6    1.09    109.50     30.00 
  30   C2'   CT    B   28   9   6    1.53    102.80    -86.30 
  31   H2'1  HC    E   30  28   9    1.09    109.50    120.00 
  32   H2'2  HC    E   30  28   9    1.09    109.50    240.00 
  33   O3'   OH    M   28   9   6    1.42    116.52   -203.47 
  34   H3T   HO    M   33  28   9    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, TN
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.69554 -0.08713
 -0.77867  0.22501  0.26662 -0.33300 -0.14801
  0.05791  0.05791  0.05791  1.03625 -0.61267
 -1.13143  0.52214  1.18921 -0.68574  0.36314
  0.00658 -0.42813  0.17425  0.17425 -0.69210
  0.43160

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   C7                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-URACIL - with 5' - OH end group and 3' - O(minus)           
                                                              
 RU5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.53    109.59   -127.70 
  15   C6    CM    B   14  12  11    1.37    123.04     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.34    121.22    177.30 
  18   H5    HA    E   17  15  14    1.09    120.00    180.00 
  19   C4    C     B   17  15  14    1.44    120.78      0.00 
  20   O4    O     E   19  17  15    1.23    125.35    180.00 
  21   N3    NA    B   19  17  15    1.38    114.07      0.00 
  22   H3    H     E   21  19  17    1.09    116.77    180.00 
  23   C2    C     S   21  19  17    1.38    126.46      0.00 
  24   O2    O     E   23  21  19    1.22    121.70    180.00 
  25   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  26   H3'   H1    E   25   9   6    1.09    109.50     30.00 
  27   C2'   CT    B   25   9   6    1.53    102.80    -86.30 
  28   H2'1  H1    E   27  25   9    1.09    109.50    120.00 
  29   O2'   OH    S   27  25   9    1.43    109.50    240.00 
  30   HO'2  HO    E   29  27  25    0.96    107.00    180.00 
  31   O3'   OS    M   25   9   6    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RU5E 
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.37522  0.03483
 -0.70427  0.56113  0.15466 -0.96432  0.26100
  1.26749 -0.68464 -1.18188  0.51324  1.17667
 -0.67598  0.38524 -0.03028 -0.09549  0.16019
 -0.51797  0.37270 -0.50788

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   H5                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-URACIL - with 5' - phosphate group and 3' - O(minus) group  
                                                              
 RU   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.53    109.59   -127.70 
  17   C6    CM    B   16  14  13    1.37    123.04     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.34    121.22    177.30 
  20   H5    HA    E   19  17  16    1.09    120.00    180.00 
  21   C4    C     B   19  17  16    1.44    120.78      0.00 
  22   O4    O     E   21  19  17    1.23    125.35    180.00 
  23   N3    NA    B   21  19  17    1.38    114.07      0.00 
  24   H3    H     E   23  21  19    1.09    116.77    180.00 
  25   C2    C     S   23  21  19    1.38    126.46      0.00 
  26   O2    O     E   25  23  21    1.22    121.70    180.00 
  27   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  28   H3'   H1    E   27  11   8    1.09    109.50     30.00 
  29   C2'   CT    B   27  11   8    1.53    102.80    -86.30 
  30   H2'1  H1    E   29  27  11    1.09    109.50    120.00 
  31   O2'   OH    S   29  27  11    1.43    109.50    240.00 
  32   HO'2  HO    E   31  29  27    0.96    107.00    180.00 
  33   O3'   OS    M   27  11   8    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RU
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.37522  0.03483 -0.70427  0.56113  0.15466
 -0.96432  0.26100  1.26749 -0.68464 -1.18188
  0.51324  1.17667 -0.67598  0.38524 -0.03028
 -0.09549  0.16019 -0.51797  0.37270 -0.50788

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   H5                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-URACIL - with 5' - phosphate group and 3' - OH group        
                                                              
 RU3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.53    109.59   -127.70 
  17   C6    CM    B   16  14  13    1.37    123.04     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.34    121.22    177.30 
  20   H5    HA    E   19  17  16    1.09    120.00    180.00 
  21   C4    C     B   19  17  16    1.44    120.78      0.00 
  22   O4    O     E   21  19  17    1.23    125.35    180.00 
  23   N3    NA    B   21  19  17    1.38    114.07      0.00 
  24   H3    H     E   23  21  19    1.09    116.77    180.00 
  25   C2    C     S   23  21  19    1.38    126.46      0.00 
  26   O2    O     E   25  23  21    1.22    121.70    180.00 
  27   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  28   H3'   H1    E   27  11   8    1.09    109.50     30.00 
  29   C2'   CT    B   27  11   8    1.53    102.80    -86.30 
  30   H2'1  H1    E   29  27  11    1.09    109.50    120.00 
  31   O2'   OH    S   29  27  11    1.43    109.50    240.00 
  32   HO'2  HO    E   31  29  27    0.96    107.00    180.00 
  33   O3'   OH    M   27  11   8    1.42    116.52   -203.47 
  34   H3T   HO    M   33  27  11    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening,  RU3E
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.37522  0.03483 -0.70427  0.56113  0.15466
 -0.96432  0.26100  1.26749 -0.68464 -1.18188
  0.51324  1.17667 -0.67598  0.38524 -0.03028
 -0.09549  0.16019 -0.51797  0.37270 -0.63107
  0.43109

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   H5                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-URACIL - with 5' - OH group and 3' - OH group               
                                                              
 RUN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   6    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.53    109.59   -127.70 
  15   C6    CM    B   14  12  11    1.37    123.04     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.34    121.22    177.30 
  18   H5    HA    E   17  15  14    1.09    120.00    180.00 
  19   C4    C     B   17  15  14    1.44    120.78      0.00 
  20   O4    O     E   19  17  15    1.23    125.35    180.00 
  21   N3    NA    B   19  17  15    1.38    114.07      0.00 
  22   H3    H     E   21  19  17    1.09    116.77    180.00 
  23   C2    C     S   21  19  17    1.38    126.46      0.00 
  24   O2    O     E   23  21  19    1.22    121.70    180.00 
  25   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  26   H3'   H1    E   25   9   6    1.09    109.50     30.00 
  27   C2'   CT    B   25   9   6    1.53    102.80    -86.30 
  28   H2'1  H1    E   27  25   9    1.09    109.50    120.00 
  29   O2'   OH    S   27  25   9    1.43    109.50    240.00 
  30   HO'2  HO    E   29  27  25    0.96    107.00    180.00 
  31   O3'   OH    M   25   9   6    1.42    116.52   -203.47 
  32   H3T   HO    M   31  25   9    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening,  RURA
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.37522  0.03483
 -0.70427  0.56113  0.15466 -0.96432  0.26100
  1.26749 -0.68464 -1.18188  0.51324  1.17667
 -0.67598  0.38524 -0.03028 -0.09549  0.16019
 -0.51797  0.37270 -0.63107  0.43109

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   H5                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
D-GUANOSINE - with 5' - OH end group and 3' - O(minus) group  
                                                              
 DG5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.49    108.06   -127.70 
  15   C8    CK    B   14  12  11    1.38    129.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.31    114.00   -179.90 
  18   C5    CB    S   17  15  14    1.39    103.90      0.00 
  19   C6    C     B   18  17  15    1.42    130.40    180.00 
  20   O6    O     E   19  18  17    1.23    128.80      0.00 
  21   N1    NA    B   19  18  17    1.40    111.38    180.00 
  22   H1    H     E   21  19  18    1.00    117.36    179.90 
  23   C2    CA    B   21  19  18    1.38    125.24     -0.10 
  24   N2    N2    B   23  21  19    1.34    116.02    180.00 
  25   H21   H     E   24  23  21    1.01    127.00     -0.82 
  26   H22   H     E   24  23  21    1.01    116.53   -179.44 
  27   N3    NC    S   23  21  19    1.33    123.30      0.00 
  28   C4    CB    E   27  23  21    1.36    112.20      0.00 
  29   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  30   H3'   H1    E   29   9   6    1.09    109.50     30.00 
  31   C2'   CT    B   29   9   6    1.53    102.80    -86.30 
  32   H2'1  HC    E   31  29   9    1.09    109.50    120.00 
  33   H2'2  HC    E   31  29   9    1.09    109.50    240.00 
  34   O3'   OS    M   29   9   6    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, G5 
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.78539 -0.06315
 -0.65351  0.49216  0.06620 -0.56074 -0.27756
  0.83833 -0.58956 -1.03679  0.53333  0.97119
 -0.82907  0.38533  0.38533 -0.88142  0.76637
  0.36314  0.00658 -0.42813  0.17425  0.17425
 -0.56838

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-GUANOSINE - with 5' - phosphate group and 3' - O(minus) grou
                                                              
 DG   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.49    108.06   -127.70 
  17   C8    CK    B   16  14  13    1.38    129.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.31    114.00   -179.90 
  20   C5    CB    S   19  17  16    1.39    103.90      0.00 
  21   C6    C     B   20  19  17    1.42    130.40    180.00 
  22   O6    O     E   21  20  19    1.23    128.80      0.00 
  23   N1    NA    B   21  20  19    1.40    111.38    180.00 
  24   H1    H     E   23  21  20    1.00    117.36    179.90 
  25   C2    CA    B   23  21  20    1.38    125.24     -0.10 
  26   N2    N2    B   25  23  21    1.34    116.02    180.00 
  27   H21   H     E   26  25  23    1.01    127.00     -0.82 
  28   H22   H     E   26  25  23    1.01    116.53   -179.44 
  29   N3    NC    S   25  23  21    1.33    123.30      0.00 
  30   C4    CB    E   29  25  23    1.36    112.20      0.00 
  31   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  32   H3'   H1    E   31  11   8    1.09    109.50     30.00 
  33   C2'   CT    B   31  11   8    1.53    102.80    -86.30 
  34   H2'1  HC    E   33  31  11    1.09    109.50    120.00 
  35   H2'2  HC    E   33  31  11    1.09    109.50    240.00 
  36   O3'   OS    M   31  11   8    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated  Thole linear screening, G
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.78539 -0.06315 -0.65351  0.49216  0.06620
 -0.56074 -0.27756  0.83833 -0.58956 -1.03679
  0.53333  0.97119 -0.82907  0.38533  0.38533
 -0.88142  0.76637  0.36314  0.00658 -0.42813
  0.17425  0.17425 -0.56838

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-GUANOSINE - with 5' - phosphate group and 3' - OH group     
                                                              
 DG3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.49    108.06   -127.70 
  17   C8    CK    B   16  14  13    1.38    129.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.31    114.00   -179.90 
  20   C5    CB    S   19  17  16    1.39    103.90      0.00 
  21   C6    C     B   20  19  17    1.42    130.40    180.00 
  22   O6    O     E   21  20  19    1.23    128.80      0.00 
  23   N1    NA    B   21  20  19    1.40    111.38    180.00 
  24   H1    H     E   23  21  20    1.00    117.36    179.90 
  25   C2    CA    B   23  21  20    1.38    125.24     -0.10 
  26   N2    N2    B   25  23  21    1.34    116.02    180.00 
  27   H21   H     E   26  25  23    1.01    127.00     -0.82 
  28   H22   H     E   26  25  23    1.01    116.53   -179.44 
  29   N3    NC    S   25  23  21    1.33    123.30      0.00 
  30   C4    CB    E   29  25  23    1.36    112.20      0.00 
  31   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  32   H3'   H1    E   31  11   8    1.09    109.50     30.00 
  33   C2'   CT    B   31  11   8    1.53    102.80    -86.30 
  34   H2'1  HC    E   33  31  11    1.09    109.50    120.00 
  35   H2'2  HC    E   33  31  11    1.09    109.50    240.00 
  36   O3'   OH    M   31  11   8    1.42    116.52   -203.47 
  37   H3T   HO    M   36  31  11    0.96    114.97    180.00 

CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening,  GUA
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.78539 -0.06313 -0.65351  0.49216  0.06620
 -0.56074 -0.27756  0.83833 -0.58956 -1.03679
  0.53333  0.97119 -0.82907  0.38533  0.38533
 -0.88142  0.76637  0.36314  0.00658 -0.42813
  0.17425  0.17425 -0.69210  0.43160

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-GUANOSINE - with 5' - OH group and 3' - OH group            
                                                              
 DGN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.49    108.06   -127.70 
  15   C8    CK    B   14  12  11    1.38    129.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.31    114.00   -179.90 
  18   C5    CB    S   17  15  14    1.39    103.90      0.00 
  19   C6    C     B   18  17  15    1.42    130.40    180.00 
  20   O6    O     E   19  18  17    1.23    128.80      0.00 
  21   N1    NA    B   19  18  17    1.40    111.38    180.00 
  22   H1    H     E   21  19  18    1.00    117.36    179.90 
  23   C2    CA    B   21  19  18    1.38    125.24     -0.10 
  24   N2    N2    B   23  21  19    1.34    116.02    180.00 
  25   H21   H     E   24  23  21    1.01    127.00     -0.82 
  26   H22   H     E   24  23  21    1.01    116.53   -179.44 
  27   N3    NC    S   23  21  19    1.33    123.30      0.00 
  28   C4    CB    E   27  23  21    1.36    112.20      0.00 
  29   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  30   H3'   H1    E   29   9   6    1.09    109.50     30.00 
  31   C2'   CT    B   29   9   6    1.53    102.80    -86.30 
  32   H2'1  HC    E   31  29   9    1.09    109.50    120.00 
  33   H2'2  HC    E   31  29   9    1.09    109.50    240.00 
  34   O3'   OH    M   29   9   6    1.42    116.52   -203.47 
  35   H3T   HO    M   34  29   9    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, GUA
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.78539 -0.06313
 -0.65351  0.49216  0.06620 -0.56074 -0.27756
  0.83833 -0.58956 -1.03679  0.53333  0.97119
 -0.82907  0.38533  0.38533 -0.88142  0.76637
  0.36314  0.00658 -0.42813  0.17425  0.17425
 -0.69210  0.43160

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-GUANOSINE - with 5' - OH end group and 3' - O(minus) group  
                                                              
 RG5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.49    108.06   -127.70 
  15   C8    CK    B   14  12  11    1.38    129.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.31    114.00   -179.90 
  18   C5    CB    S   17  15  14    1.39    103.90      0.00 
  19   C6    C     B   18  17  15    1.42    130.40    180.00 
  20   O6    O     E   19  18  17    1.23    128.80      0.00 
  21   N1    NA    B   19  18  17    1.40    111.38    180.00 
  22   H1    H     E   21  19  18    1.00    117.36    179.90 
  23   C2    CA    B   21  19  18    1.38    125.24     -0.10 
  24   N2    N2    B   23  21  19    1.34    116.02    180.00 
  25   H21   H     E   24  23  21    1.01    127.00     -0.82 
  26   H22   H     E   24  23  21    1.01    116.53   -179.44 
  27   N3    NC    S   23  21  19    1.33    123.30      0.00 
  28   C4    CB    E   27  23  21    1.36    112.20      0.00 
  29   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  30   H3'   H1    E   29   9   6    1.09    109.50     30.00 
  31   C2'   CT    B   29   9   6    1.53    102.80    -86.30 
  32   H2'1  H1    E   31  29   9    1.09    109.50    120.00 
  33   O2'   OH    S   31  29   9    1.43    109.50    240.00 
  34   HO'2  HO    E   33  31  29    0.96    107.00    180.00 
  35   O3'   OS    M   29   9   6    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RG5E
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.48480  0.02746
 -0.49654  0.43935  0.05973 -0.55801 -0.27952
  0.83455 -0.58940 -1.01898  0.52687  0.94068
 -0.82444  0.38515  0.38515 -0.84783  0.66413
  0.38524 -0.03028 -0.09549  0.16019 -0.51797
  0.37270 -0.50788

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-GUANOSINE - with 5' - phosphate group and 3' - O(minus) grou
                                                              
 RG   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.49    108.06   -127.70 
  17   C8    CK    B   16  14  13    1.38    129.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.31    114.00   -179.90 
  20   C5    CB    S   19  17  16    1.39    103.90      0.00 
  21   C6    C     B   20  19  17    1.42    130.40    180.00 
  22   O6    O     E   21  20  19    1.23    128.80      0.00 
  23   N1    NA    B   21  20  19    1.40    111.38    180.00 
  24   H1    H     E   23  21  20    1.00    117.36    179.90 
  25   C2    CA    B   23  21  20    1.38    125.24     -0.10 
  26   N2    N2    B   25  23  21    1.34    116.02    180.00 
  27   H21   H     E   26  25  23    1.01    127.00     -0.82 
  28   H22   H     E   26  25  23    1.01    116.53   -179.44 
  29   N3    NC    S   25  23  21    1.33    123.30      0.00 
  30   C4    CB    E   29  25  23    1.36    112.20      0.00 
  31   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  32   H3'   H1    E   31  11   8    1.09    109.50     30.00 
  33   C2'   CT    B   31  11   8    1.53    102.80    -86.30 
  34   H2'1  H1    E   33  31  11    1.09    109.50    120.00 
  35   O2'   OH    S   33  31  11    1.43    109.50    240.00 
  36   HO'2  HO    E   35  33  31    0.96    107.00    180.00 
  37   O3'   OS    M   31  11   8    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RG
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.48480  0.02746 -0.49654  0.43935  0.05973
 -0.55801 -0.27952  0.83455 -0.58940 -1.01898
  0.52687  0.94068 -0.82444  0.38515  0.38515
 -0.84783  0.66413  0.38524 -0.03028 -0.09549
  0.16019 -0.51797  0.37270 -0.50788

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-GUANOSINE - with 5' - phosphate group and 3' - OH group     
                                                              
 RG3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N9    N*    S   14  13  11    1.49    108.06   -127.70 
  17   C8    CK    B   16  14  13    1.38    129.20     81.59 
  18   H8    H5    E   17  16  14    1.08    120.00      0.00 
  19   N7    NB    S   17  16  14    1.31    114.00   -179.90 
  20   C5    CB    S   19  17  16    1.39    103.90      0.00 
  21   C6    C     B   20  19  17    1.42    130.40    180.00 
  22   O6    O     E   21  20  19    1.23    128.80      0.00 
  23   N1    NA    B   21  20  19    1.40    111.38    180.00 
  24   H1    H     E   23  21  20    1.00    117.36    179.90 
  25   C2    CA    B   23  21  20    1.38    125.24     -0.10 
  26   N2    N2    B   25  23  21    1.34    116.02    180.00 
  27   H21   H     E   26  25  23    1.01    127.00     -0.82 
  28   H22   H     E   26  25  23    1.01    116.53   -179.44 
  29   N3    NC    S   25  23  21    1.33    123.30      0.00 
  30   C4    CB    E   29  25  23    1.36    112.20      0.00 
  31   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  32   H3'   H1    E   31  11   8    1.09    109.50     30.00 
  33   C2'   CT    B   31  11   8    1.53    102.80    -86.30 
  34   H2'1  H1    E   33  31  11    1.09    109.50    120.00 
  35   O2'   OH    S   33  31  11    1.43    109.50    240.00 
  36   HO'2  HO    E   35  33  31    0.96    107.00    180.00 
  37   O3'   OH    M   31  11   8    1.42    116.52   -203.47 
  38   H3T   HO    M   37  31  11    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RG3E
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.48480  0.02746 -0.49654  0.43935  0.05973
 -0.55801 -0.27952  0.83455 -0.58940 -1.01898
  0.52687  0.94068 -0.82444  0.38515  0.38515
 -0.84783  0.66413  0.38524 -0.03028 -0.09549
  0.16019 -0.51797  0.37270 -0.63107  0.43109

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
R-GUANOSINE - with 5' - OH group and 3' - OH group            
                                                              
 RGN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N9    N*    S   12  11   9    1.49    108.06   -127.70 
  15   C8    CK    B   14  12  11    1.38    129.20     81.59 
  16   H8    H5    E   15  14  12    1.08    120.00      0.00 
  17   N7    NB    S   15  14  12    1.31    114.00   -179.90 
  18   C5    CB    S   17  15  14    1.39    103.90      0.00 
  19   C6    C     B   18  17  15    1.42    130.40    180.00 
  20   O6    O     E   19  18  17    1.23    128.80      0.00 
  21   N1    NA    B   19  18  17    1.40    111.38    180.00 
  22   H1    H     E   21  19  18    1.00    117.36    179.90 
  23   C2    CA    B   21  19  18    1.38    125.24     -0.10 
  24   N2    N2    B   23  21  19    1.34    116.02    180.00 
  25   H21   H     E   24  23  21    1.01    127.00     -0.82 
  26   H22   H     E   24  23  21    1.01    116.53   -179.44 
  27   N3    NC    S   23  21  19    1.33    123.30      0.00 
  28   C4    CB    E   27  23  21    1.36    112.20      0.00 
  29   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  30   H3'   H1    E   29   9   6    1.09    109.50     30.00 
  31   C2'   CT    B   29   9   6    1.53    102.80    -86.30 
  32   H2'1  H1    E   31  29   9    1.09    109.50    120.00 
  33   O2'   OH    S   31  29   9    1.43    109.50    240.00 
  34   HO'2  HO    E   33  31  29    0.96    107.00    180.00 
  35   O3'   OH    M   29   9   6    1.42    116.52   -203.47 
  36   H3T   HO    M   35  29   9    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RGN
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.48480  0.02746
 -0.49654  0.43935  0.05973 -0.55801 -0.27952
  0.83455 -0.58940 -1.01898  0.52687  0.94068
 -0.82444  0.38515  0.38515 -0.84783  0.66413
  0.38524 -0.03028 -0.09549  0.16019 -0.51797
  0.37270 -0.63107  0.43109

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
D-CYTOSINE - with 5' - OH end group and 3' - O(minus) group   
                                                              
 DC5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.49    108.10   -127.70 
  15   C6    CM    B   14  12  11    1.36    121.10     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.36    121.00    180.00 
  18   H5    HA    E   17  15  14    1.09    120.00    180.00 
  19   C4    CA    B   17  15  14    1.43    116.90      0.00 
  20   N4    N2    B   19  17  15    1.32    120.10    180.00 
  21   H41   H     E   20  19  17    1.01    117.70    180.00 
  22   H42   H     E   20  19  17    1.01    120.27      0.00 
  23   N3    NC    S   19  17  15    1.33    121.70      0.00 
  24   C2    C     S   23  19  17    1.36    120.50      0.00 
  25   O2    O     E   24  23  19    1.24    122.40    180.00 
  26   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  27   H3'   H1    E   26   9   6    1.09    109.50     30.00 
  28   C2'   CT    B   26   9   6    1.53    102.80    -86.30 
  29   H2'1  HC    E   28  26   9    1.09    109.50    120.00 
  30   H2'2  HC    E   28  26   9    1.09    109.50    240.00 
  31   O3'   OS    M   26   9   6    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, C5E
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.68121 -0.07524
 -0.77321  0.37505  0.19409 -0.82636  0.26706
  1.03775 -0.81091  0.39448  0.39448 -1.02444
  1.20460 -0.70673  0.36314  0.00658 -0.42813
  0.17425  0.17425 -0.56838

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
D-CYTOSINE - with 5' - phosphate group and 3' - O(minus) group
                                                              
 DC   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.49    108.10   -127.70 
  17   C6    CM    B   16  14  13    1.36    121.10     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.36    121.00    180.00 
  20   H5    HA    E   19  17  16    1.09    120.00    180.00 
  21   C4    CA    B   19  17  16    1.43    116.90      0.00 
  22   N4    N2    B   21  19  17    1.32    120.10    180.00 
  23   H41   H     E   22  21  19    1.01    117.70    180.00 
  24   H42   H     E   22  21  19    1.01    120.27      0.00 
  25   N3    NC    S   21  19  17    1.33    121.70      0.00 
  26   C2    C     S   25  21  19    1.36    120.50      0.00 
  27   O2    O     E   26  25  21    1.24    122.40    180.00 
  28   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  29   H3'   H1    E   28  11   8    1.09    109.50     30.00 
  30   C2'   CT    B   28  11   8    1.53    102.80    -86.30 
  31   H2'1  HC    E   30  28  11    1.09    109.50    120.00 
  32   H2'2  HC    E   30  28  11    1.09    109.50    240.00 
  33   O3'   OS    M   28  11   8    1.42    116.52   -203.47 

CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, C
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.68121 -0.07524 -0.77321  0.37505  0.19409
 -0.82636  0.26706  1.03775 -0.81091  0.39448
  0.39448 -1.02444  1.20460 -0.70673  0.36314
  0.00658 -0.42813  0.17425  0.17425 -0.56838

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
D-CYTOSINE - with 5' - phosphate group and 3' - OH group      
                                                              
 DC3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.49    108.10   -127.70 
  17   C6    CM    B   16  14  13    1.36    121.10     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.36    121.00    180.00 
  20   H5    HA    E   19  17  16    1.09    120.00    180.00 
  21   C4    CA    B   19  17  16    1.43    116.90      0.00 
  22   N4    N2    B   21  19  17    1.32    120.10    180.00 
  23   H41   H     E   22  21  19    1.01    117.70    180.00 
  24   H42   H     E   22  21  19    1.01    120.27      0.00 
  25   N3    NC    S   21  19  17    1.33    121.70      0.00 
  26   C2    C     S   25  21  19    1.36    120.50      0.00 
  27   O2    O     E   26  25  21    1.24    122.40    180.00 
  28   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  29   H3'   H1    E   28  11   8    1.09    109.50     30.00 
  30   C2'   CT    B   28  11   8    1.53    102.80    -86.30 
  31   H2'1  HC    E   30  28  11    1.09    109.50    120.00 
  32   H2'2  HC    E   30  28  11    1.09    109.50    240.00 
  33   O3'   OH    M   28  11   8    1.42    116.52   -203.47 
  34   H3T   HO    M   30  25   8    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, C3
  1.13001 -0.77854 -0.77854 -0.47533  0.14359
  0.01884  0.01884 -0.01534  0.10510 -0.42217
  0.68121 -0.07522 -0.77321  0.37505  0.19409
 -0.82636  0.26706  1.03775 -0.81091  0.39448
  0.39448 -1.02444  1.20460 -0.70673  0.36314
  0.00658 -0.42813  0.17425  0.17425 -0.69210
  0.43160

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
D-CYTOSINE - with 5' - OH group and 3' - OH group             
                                                              
 DCN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.49    108.10   -127.70 
  15   C6    CM    B   14  12  11    1.36    121.10     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.36    121.00    180.00 
  18   H5    HA    E   17  15  14    1.09    120.00    180.00 
  19   C4    CA    B   17  15  14    1.43    116.90      0.00 
  20   N4    N2    B   19  17  15    1.32    120.10    180.00 
  21   H41   H     E   20  19  17    1.01    117.70    180.00 
  22   H42   H     E   20  19  17    1.01    120.27      0.00 
  23   N3    NC    S   19  17  15    1.33    121.70      0.00 
  24   C2    C     S   23  19  17    1.36    120.50      0.00 
  25   O2    O     E   24  23  19    1.24    122.40    180.00 
  26   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  27   H3'   H1    E   26   9   6    1.09    109.50     30.00 
  28   C2'   CT    B   26   9   6    1.53    102.80    -86.30 
  29   H2'1  HC    E   28  26   9    1.09    109.50    120.00 
  30   H2'2  HC    E   28  26   9    1.09    109.50    240.00 
  31   O3'   OH    M   26   9   6    1.42    116.52   -203.47 
  32   H3T   HO    M   31  26   9    0.96    114.97    180.00 

CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, CYT
  0.42940 -0.63970  0.14359  0.01884  0.01884
 -0.01534  0.10510 -0.42217  0.68121 -0.07522
 -0.77321  0.37505  0.19409 -0.82636  0.26706
  1.03775 -0.81091  0.39448  0.39448 -1.02444
  1.20460 -0.70673  0.36314  0.00658 -0.42813
  0.17425  0.17425 -0.69210  0.43160

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-CYTOSINE - with 5' - OH end group and 3' - O(minus) group   
                                                              
 RC5  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.49    108.10   -127.70 
  15   C6    CM    B   14  12  11    1.36    121.10     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.36    121.00    180.00 
  18   H5    HA    E   17  15  14    1.09    120.00    180.00 
  19   C4    CA    B   17  15  14    1.43    116.90      0.00 
  20   N4    N2    B   19  17  15    1.32    120.10    180.00 
  21   H41   H     E   20  19  17    1.01    117.70    180.00 
  22   H42   H     E   20  19  17    1.01    120.27      0.00 
  23   N3    NC    S   19  17  15    1.33    121.70      0.00 
  24   C2    C     S   23  19  17    1.36    120.50      0.00 
  25   O2    O     E   24  23  19    1.24    122.40    180.00 
  26   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  27   H3'   H1    E   26   9   6    1.09    109.50     30.00 
  28   C2'   CT    B   26   9   6    1.53    102.80    -86.30 
  29   H2'1  H1    E   28  26   9    1.09    109.50    120.00 
  30   O2'   OH    S   28  26   9    1.43    109.50    240.00 
  31   HO'2  HO    E   30  28  26    0.96    107.00    180.00 
  32   O3'   OS    M   26   9   6    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RC5E 
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.39859  0.03040
 -0.63454  0.37294  0.13385 -0.81318  0.26608
  0.97492 -0.76985  0.37988  0.37988 -0.99081
  1.12580 -0.72081  0.38524 -0.03028 -0.09549
  0.16019 -0.51797  0.37270 -0.50788

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-CYTOSINE - with 5' - phosphate group and 3' - O(minus) group
                                                              
 RC   INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.49    108.10   -127.70 
  17   C6    CM    B   16  14  13    1.36    121.10     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.36    121.00    180.00 
  20   H5    HA    E   19  17  16    1.09    120.00    180.00 
  21   C4    CA    B   19  17  16    1.43    116.90      0.00 
  22   N4    N2    B   21  19  17    1.32    120.10    180.00 
  23   H41   H     E   22  21  19    1.01    117.70    180.00 
  24   H42   H     E   22  21  19    1.01    120.27      0.00 
  25   N3    NC    S   21  19  17    1.33    121.70      0.00 
  26   C2    C     S   25  21  19    1.36    120.50      0.00 
  27   O2    O     E   26  25  21    1.24    122.40    180.00 
  28   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  29   H3'   H1    E   28  11   8    1.09    109.50     30.00 
  30   C2'   CT    B   28  11   8    1.53    102.80    -86.30 
  31   H2'1  H1    E   30  28  11    1.09    109.50    120.00 
  32   O2'   OH    S   30  28  11    1.43    109.50    240.00 
  33   HO'2  HO    E   32  30  28    0.96    107.00    180.00 
  34   O3'   OS    M   28  11   8    1.42    116.52   -203.47 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RC
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.39859  0.03040 -0.63454  0.37294  0.13385
 -0.81318  0.26608  0.97492 -0.76985  0.37988
  0.37988 -0.99081  1.12580 -0.72081  0.38524
 -0.03028 -0.09549  0.16019 -0.51797  0.37270 
 -0.50788

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-CYTOSINE - with 5' - phosphate group and 3' - OH group      
                                                              
 RC3  INT     1                                               
 CORRECT OMIT DU   BEG                                        
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   P     P     M    3   2   1    1.60    119.04    200.00 
   5   O1P   O2    E    4   3   2    1.48    109.61    150.00 
   6   O2P   O2    E    4   3   2    1.48    109.58     20.00 
   7   O5'   OS    M    4   3   2    1.60    101.43    -98.89 
   8   C5'   CT    M    7   4   3    1.44    119.00    -39.22 
   9   H5'1  H1    E    8   7   4    1.09    109.50     60.00 
  10   H5'2  H1    E    8   7   4    1.09    109.50    -60.00 
  11   C4'   CT    M    8   7   4    1.52    110.00    180.00 
  12   H4'   H1    E   11   8   7    1.09    109.50   -200.00 
  13   O4'   OS    S   11   8   7    1.46    108.86    -86.31 
  14   C1'   CT    B   13  11   8    1.42    110.04    105.60 
  15   H1'   H2    E   14  13  11    1.09    109.50   -240.00 
  16   N1    N*    S   14  13  11    1.49    108.10   -127.70 
  17   C6    CM    B   16  14  13    1.36    121.10     81.59 
  18   H6    H4    E   17  16  14    1.08    120.00      0.00 
  19   C5    CM    B   17  16  14    1.36    121.00    180.00 
  20   H5    HA    E   19  17  16    1.09    120.00    180.00 
  21   C4    CA    B   19  17  16    1.43    116.90      0.00 
  22   N4    N2    B   21  19  17    1.32    120.10    180.00 
  23   H41   H     E   22  21  19    1.01    117.70    180.00 
  24   H42   H     E   22  21  19    1.01    120.27      0.00 
  25   N3    NC    S   21  19  17    1.33    121.70      0.00 
  26   C2    C     S   25  21  19    1.36    120.50      0.00 
  27   O2    O     E   26  25  21    1.24    122.40    180.00 
  28   C3'   CT    M   11   8   7    1.53    115.78   -329.11 
  29   H3'   H1    E   28  11   8    1.09    109.50     30.00 
  30   C2'   CT    B   28  11   8    1.53    102.80    -86.30 
  31   H2'1  H1    E   30  28  11    1.09    109.50    120.00 
  32   O2'   OH    S   30  28  11    1.43    109.50    240.00 
  33   HO'2  HO    E   32  30  28    0.96    107.00    180.00 
  34   O3'   OH    M   28  11   8    1.42    116.52   -203.47 
  35   H3T   HO    M   34  28  11    0.96    114.97    180.00 
                                                              
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RC3E
  1.13381 -0.78320 -0.78320 -0.44510  0.19573
  0.02005  0.02005 -0.02443  0.11115 -0.34452
  0.39859  0.03040 -0.63454  0.37294  0.13385
 -0.81318  0.26608  0.97492 -0.76985  0.37988
  0.37988 -0.99081  1.12580 -0.72081  0.38524
 -0.03028 -0.09549  0.16019 -0.51797  0.37270
 -0.63107  0.43109

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
R-CYTOSINE - with 5' - OH group and 3' - OH group             
                                                              
 RCN  INT     1                                               
 CORRECT NOMIT DU   BEG                                       
   0.0                                                        
   1   DUMM  DU    M    0  -1  -2    0.00      0.00      0.00 
   2   DUMM  DU    M    1   0  -1    1.00      0.00      0.00 
   3   DUMM  DU    M    2   1   0    1.00     90.00      0.00 
   4   H5T   HO    M    3   2   1    1.00    120.00    180.00 
   5   O5'   OH    M    4   3   2    0.96    101.43    -98.89 
   6   C5'   CT    M    5   4   3    1.44    119.00    -39.22 
   7   H5'1  H1    E    6   5   4    1.09    109.50     60.00 
   8   H5'2  H1    E    6   5   4    1.09    109.50    -60.00 
   9   C4'   CT    M    6   5   4    1.52    110.00   -180.00 
  10   H4'   H1    E    9   6   5    1.09    109.50   -200.00 
  11   O4'   OS    S    9   6   5    1.46    108.86    -86.31 
  12   C1'   CT    B   11   9   5    1.42    110.04    105.60 
  13   H1'   H2    E   12  11   9    1.09    109.50   -240.00 
  14   N1    N*    S   12  11   9    1.49    108.10   -127.70 
  15   C6    CM    B   14  12  11    1.36    121.10     81.59 
  16   H6    H4    E   15  14  12    1.08    120.00      0.00 
  17   C5    CM    B   15  14  12    1.36    121.00    180.00 
  18   H5    HA    E   17  15  14    1.09    120.00    180.00 
  19   C4    CA    B   17  15  14    1.43    116.90      0.00 
  20   N4    N2    B   19  17  15    1.32    120.10    180.00 
  21   H41   H     E   20  19  17    1.01    117.70    180.00 
  22   H42   H     E   20  19  17    1.01    120.27      0.00 
  23   N3    NC    S   19  17  15    1.33    121.70      0.00 
  24   C2    C     S   23  19  17    1.36    120.50      0.00 
  25   O2    O     E   24  23  19    1.24    122.40    180.00 
  26   C3'   CT    M    9   6   5    1.53    115.78   -329.11 
  27   H3'   H1    E   26   9   6    1.09    109.50     30.00 
  28   C2'   CT    B   26   9   6    1.53    102.80    -86.30 
  29   H2'1  H1    E   28  26   9    1.09    109.50    120.00 
  30   O2'   OH    S   28  26   9    1.43    109.50    240.00 
  31   HO'2  HO    E   30  28  26    0.96    107.00    180.00 
  32   O3'   OH    M   26   9   6    1.42    116.52   -203.47 
  33   H3T   HO    M   32  26   9    0.96    114.97    180.00 
                                                              

CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, RCYT
  0.40914 -0.59473  0.19573  0.02005  0.02005
 -0.02443  0.11115 -0.34452  0.39859  0.03040
 -0.63454  0.37294  0.13385 -0.81318  0.26608
  0.97492 -0.76985  0.37988  0.37988 -0.99081
  1.12580 -0.72081  0.38524 -0.03028 -0.09549
  0.16019 -0.51797  0.37270 -0.63107  0.43109

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C1'  C2'                                                     
 C2   N1                                                      
                                                              
DONE                                                          
N-methyl-ADENINE                                                     
      
AME INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2      .00000      .0000     .0000
   2 DUMM  DU   M   1   0  -1     1.00000      .0000     .0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000     .0000
   4 H11'  H1   M   3   2   1     3.88600    92.5070   92.0960
   5 C1'   CT   M   4   3   2     1.09000   102.0370   71.2940
   6 H12'  H1   E   5   4   3     1.09000   109.4780  183.2340
   7 H13'  H1   E   5   4   3     1.09000   107.8200   59.2900
   8 N9    N*   M   5   4   3     1.52100   109.6030  295.5360
   9 C8    CK   M   8   5   4     1.37000   131.1870   81.6070
  10 H8    H5   E   9   8   5     1.08000   120.0060     .0050
  11 N7    NB   M   9   8   5     1.30000   113.8870  177.0200
  12 C5    CB   M  11   9   8     1.38900   104.0390     .0040
  13 C6    CA   M  12  11   9     1.40000   132.4290  180.0430
  14 N6    N2   B  13  12  11     1.34000   123.4980  359.9610
  15 H61   H    E  14  13  12     1.01000   119.9420  180.0440
  16 H62   H    E  14  13  12     1.01000   120.0050     .0060
  17 N1    NC   M  13  12  11     1.34000   117.4080  179.9600
  18 C2    CQ   M  17  13  12     1.33000   118.8320     .0080
  19 H2    H5   E  18  17  13     1.08000   120.0130  179.9930
  20 N3    NC   M  18  17  13     1.31900   129.1490  359.9310
  21 C4    CB   M  20  18  17     1.35000   110.8300     .0830
 
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, N-met-ADE
  0.154454 -0.303590  0.154454  0.154454 -0.066617
  0.152700  0.136531 -0.442208 -0.420278  0.839572
 -0.755731  0.387724  0.387724 -0.910665  0.663122
  0.022807 -0.857453  0.703000
 
IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
N-methyl-CYTOSINE                                                    
       
CME INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2      .00000      .0000     .0000    .0000
   2 DUMM  DU   M   1   0  -1     1.00000      .0000     .0000    .0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000     .0000    .0000
   4 H11'  H1   M   3   2   1     3.88600    92.5070   92.0960    .0000
   5 C1'   CT   M   4   3   2     1.09000   102.0370   71.2940    .0000
   6 H12'  H1   E   5   4   3     1.09000   109.4780  183.2340    .0000
   7 H13'  H1   E   5   4   3     1.09000   107.8200   59.2900    .0000
   8 N1    N*   M   5   4   3     1.49000   108.1190  295.5500    .0000
   9 C6    CM   M   8   5   4     1.36000   121.1340   81.5730    .0000
  10 H6    H4   E   9   8   5     1.08000   119.9490     .0420    .0000
  11 C5    CM   M   9   8   5     1.36000   121.0290  180.0410    .0000
  12 H5    HA   E  11   9   8     1.09000   119.9940  180.0670    .0000
  13 C4    CA   M  11   9   8     1.43000   116.8750  359.9720    .0000
  14 N4    N2   B  13  11   9     1.31900   120.0770  179.9930    .0000
  15 H41   H    E  14  13  11     1.01000   117.7460  180.0300    .0000
  16 H42   H    E  14  13  11     1.01000   120.2950     .0610    .0000
  17 N3    NC   M  13  11   9     1.33000   121.7030     .0750    .0000
  18 C2    C    M  17  13  11     1.36000   120.5330  359.9230    .0000
  19 O2    O    E  18  17  13     1.23900   122.4570  180.0510    .0000
 
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, N-met-CYT
  0.065696 -0.047600  0.065696  0.065696 -0.280678
  0.173209  0.183872 -0.794461  0.277365  0.958296
 -0.827134  0.392183  0.392183 -0.962879  0.969310
 -0.630754

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C2   N1                                                      
                                                              
DONE                                                          
N-methyl-GUANINE                                                     
     
GME INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2      .00000      .0000     .0000
   2 DUMM  DU   M   1   0  -1     1.00000      .0000     .0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000     .0000
   4 H11'  H1   M   3   2   1     3.88600    92.5070   92.0960
   5 C1'   CT   M   4   3   2     1.09000   102.0370   71.2940
   6 H12'  H1   E   5   4   3     1.09000   109.4780  183.2340
   7 H13'  H1   E   5   4   3     1.09000   107.8200   59.2900
   8 N9    N*   M   5   4   3     1.49000   108.0830  295.5380
   9 C8    CK   M   8   5   4     1.38000   129.2070   81.5690
  10 H8    H5   E   9   8   5     1.08000   119.9900     .0590
  11 N7    NB   M   9   8   5     1.31000   114.0170  180.1070
  12 C5    CB   M  11   9   8     1.39000   103.8950     .0350
  13 C6    C    M  12  11   9     1.42000   130.4290  179.9530
  14 O6    O    E  13  12  11     1.23100   128.7830     .0290
  15 N1    NA   M  13  12  11     1.40000   111.4060  180.0170
  16 H1    H    E  15  13  12     1.00100   117.3610  179.9310
  17 C2    CA   M  15  13  12     1.38000   125.2260  359.8940
  18 N2    N2   B  17  15  13     1.34100   116.0360  180.0230
  19 H21   H    E  18  17  15     1.01000   126.9570  359.1960
  20 H22   H    E  18  17  15     1.01000   116.5580  180.5620
  21 N3    NC   M  17  15  13     1.33000   123.3460     .0130
  22 C4    CB   M  21  17  15     1.36000   112.1600  359.9980
 
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, N-met-GUA
  0.163889 -0.339354  0.163889  0.163889  0.006898
  0.157419  0.127521 -0.514999 -0.305296  0.855842
 -0.591967 -1.064357  0.525947  1.029348 -0.873451
  0.402414  0.402414 -0.871889  0.561843

IMPROPER                                                      
 C8   C4   N9   C1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
N-methyl- THYMINE
     
TME INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2      .00000      .0000     .0000
   2 DUMM  DU   M   1   0  -1     1.00000      .0000     .0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000     .0000
   4 H11'  H1   M   3   2   1     1.10000    92.5070   92.0960
   5 C1'   CT   M   4   3   2     1.09000   102.0370   71.2940
   6 H12'  H1   E   5   4   3     1.09000   109.4780  183.2340
   7 H13'  H1   E   5   4   3     1.09000   107.8200   59.2900
   8 N1    N*   M   5   4   3     1.53000   109.5990  295.5450
   9 C6    CM   M   8   5   4     1.36900   123.0650   81.6170
  10 H6    H4   E   9   8   5     1.08100   120.0030  359.9610
  11 C5    CM   M   9   8   5     1.34000   121.2490  177.3250
  12 C7    CT   3  11   9   8     1.50000   121.6610  179.9620
  13 H71   HC   E  12  11   9     1.09000   109.5000   59.9870
  14 H72   HC   E  12  11   9     1.08900   109.5040  179.9530
  15 H73   HC   E  12  11   9     1.09000   109.5220  300.0240
  16 C4    C    M  11   9   8     1.44000   120.7500  359.9570
  17 O4    O    E  16  11   9     1.23000   125.3460  180.0040
  18 N3    NA   M  16  11   9     1.38000   114.1000     .0440
  19 H3    H    E  18  16  11     1.08900   116.7820  180.0400
  20 C2    C    M  18  16  11     1.38000   126.4030  359.9360
  21 O2    O    E  20  18  16     1.22100   121.6390  179.9800
 
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, N-met-THY
  0.113643 -0.206535  0.113643  0.113643 -0.081230
 -0.182383  0.272552 -0.081499 -0.280122  0.094636
  0.094636  0.094636  0.738048 -0.574968 -0.833958
  0.455238  0.736935 -0.586915

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   C7                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C2   N1                                                      
                                                              
DONE                                                          
N-methyl-URACIL                                                      
         
UME INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2      .00000      .0000     .0000
   2 DUMM  DU   M   1   0  -1     1.00000      .0000     .0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000     .0000
   4 H11'  H1   M   3   2   1     3.88600    92.5070   92.0960
   5 C1'   CT   M   4   3   2     1.09000   102.0370   71.2940
   6 H12'  H1   E   5   4   3     1.09000   109.4780  183.2340
   7 H13'  H1   E   5   4   3     1.09000   107.8200   59.2900
   8 N1    N*   M   5   4   3     1.53000   109.5990  295.5450
   9 C6    CM   M   8   5   4     1.36900   123.0650   81.6170
  10 H6    H4   E   9   8   5     1.08100   120.0030  359.9610
  11 C5    CM   M   9   8   5     1.34000   121.2490  177.3250
  12 H5    HA   E  11   9   8     1.09100   120.0290  179.9930
  13 C4    C    M  11   9   8     1.44000   120.7500  359.9570
  14 O4    O    E  13  11   9     1.23000   125.3460  180.0040
  15 N3    NA   M  13  11   9     1.38000   114.1000     .0440
  16 H3    H    E  15  13  11     1.08900   116.7820  180.0400
  17 C2    C    M  15  13  11     1.38000   126.4030  359.9360
  18 O2    O    E  17  15  13     1.22100   121.6390  179.9800
 
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, N-met-URA
  0.093366 -0.143065  0.093366  0.093366 -0.176140
  0.159673  0.209822 -0.699176  0.229630  0.966184
 -0.637270 -0.860617  0.432667  0.806009 -0.567815

IMPROPER                                                      
 C6   C2   N1   C1'                                           
 C4   C6   C5   H5                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C2   N1                                                      
                                                              
DONE                                                          
adenine                                                              

AA  INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2     0.00000     0.0000    0.0000   0.0000
   2 DUMM  DU   M   1   0  -1     1.00000     0.0000    0.0000   0.0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000    0.0000   0.0000
   4 H1'   H    M   3   2   1     1.80700    99.6670  179.5950   0.0000
   5 N9    N*   M   4   3   2     1.01100    36.2490    0.5680   0.0000
   6 C8    CK   M   5   4   3     1.37300   127.2810  181.0300   0.0000
   7 H8    H5   E   6   5   4     1.08200   121.6460  359.3770   0.0000
   8 N7    NB   M   6   5   4     1.32600   113.5790  179.5750   0.0000
   9 C5    CB   M   8   6   5     1.38000   103.3710    0.1300   0.0000
  10 C6    CA   M   9   8   6     1.41000   132.2380  181.9860   0.0000
  11 N6    N2   B  10   9   8     1.36700   121.7680  354.4720   0.0000
  12 H61   H    E  11  10   9     1.01000   115.5010  164.1820   0.0000
  13 H62   H    E  11  10   9     1.01000   116.4040   21.8730   0.0000
  14 N1    NC   M  10   9   8     1.33900   118.9630  178.3560   0.0000
  15 C2    CQ   M  14  10   9     1.35300   118.4450  359.6190   0.0000
  16 H2    H5   E  15  14  10     1.08700   115.2080  180.1280   0.0000
  17 N3    NC   M  15  14  10     1.33800   128.7280  359.9150   0.0000
  18 C4    CB   M  17  15  14     1.34100   110.9990  359.8890   0.0000

CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, ADE
  0.48624 -0.77909  0.46343  0.06008 -0.51926
 -0.33253  0.73969 -0.72526  0.37982  0.37982
 -0.82700  0.54999  0.04550 -0.85942  0.93799

IMPROPER                                                      
 C8   C4   N9   H1'                                           
 C6   H61  N6   H62                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   H2                                            
 C5   N1   C6   N6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE                                                          
cytosine                                                             

CC  INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2     0.00000     0.0000    0.0000   0.0000
   2 DUMM  DU   M   1   0  -1     1.00000     0.0000    0.0000   0.0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000    0.0000   0.0000
   4 H1'   H    M   3   2   1     3.22900    94.7470    0.0320   0.0000
   5 N1    N*   M   4   3   2     1.01200    16.9040  359.6350   0.0000
   6 C6    CM   M   5   4   3     1.35800   121.0380  359.8530   0.0000
   7 H6    H4   E   6   5   4     1.08500   116.9010  359.6260   0.0000
   8 C5    CM   M   6   5   4     1.36200   119.6030  179.8770   0.0000
   9 H5    HA   E   8   6   5     1.08200   121.5160  178.9630   0.0000
  10 C4    CA   M   8   6   5     1.43900   115.9580  359.7870   0.0000
  11 N4    N2   B  10   8   6     1.37300   118.3740  176.6160   0.0000
  12 H41   H    E  11  10   8     1.01100   114.5170  167.5340   0.0000
  13 H42   H    E  11  10   8     1.00900   117.6860   26.3190   0.0000
  14 N3    NC   M  10   8   6     1.31600   124.5430  359.8900   0.0000
  15 C2    C    M  14  10   8     1.38100   119.9390    0.4460   0.0000
  16 O2    O    E  15  14  10     1.21900   125.0040  179.8950   0.0000

CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, CYT
  0.45913 -1.12078  0.72719  0.07091 -1.15842
  0.32227  1.31469 -0.88275  0.41603  0.41603
 -1.23366  1.40134 -0.73198

IMPROPER                                                      
 C6   C2   N1   H1'                                           
 N1   N3   C2   O2                                            
 C4   H41  N4   H42                                           
 N1   C5   C6   H6                                            
 C6   C4   C5   H5                                            
 N3   C5   C4   N4                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C2   N1                                                      
                                                              
DONE
guanine

GG  INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2     0.00000     0.0000    0.0000   0.0000
   2 DUMM  DU   M   1   0  -1     1.00000     0.0000    0.0000   0.0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000    0.0000   0.0000
   4 H1'   H    M   3   2   1     3.61400    13.6880  182.9290   0.0000
   5 N9    N*   M   4   3   2     1.01100     6.6750  189.7150   0.0000
   6 C8    CK   M   5   4   3     1.37600   127.5910  187.2240   0.0000
   7 H8    H5   E   6   5   4     1.08100   121.8450  359.5230   0.0000
   8 N7    NB   M   6   5   4     1.32400   112.9030  179.7130   0.0000
   9 C5    CB   M   8   6   5     1.37600   103.9280    0.4010   0.0000
  10 C6    C    M   9   8   6     1.44500   129.7830  183.6870   0.0000
  11 O6    O    E  10   9   8     1.21700   130.8240  359.1980   0.0000
  12 N1    NA   M  10   9   8     1.43200   109.0570  179.5570   0.0000
  13 H1    H    E  12  10   9     1.01500   113.6200  186.9670   0.0000
  14 C2    CA   M  12  10   9     1.37300   126.8250  355.7880   0.0000
  15 N2    N2   B  14  12  10     1.38700   115.8000  185.9280   0.0000
  16 H21   H    E  15  14  12     1.01200   115.1170  318.8990   0.0000
  17 H22   H    E  15  14  12     1.01200   111.3980  189.6470   0.0000
  18 N3    NC   M  14  12  10     1.30800   124.1010    3.1190   0.0000
  19 C4    CB   M  18  14  12     1.36500   111.6880  358.1060   0.0000


CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, GUA
  0.47051 -0.69077  0.46513  0.04549 -0.58674
 -0.20312  0.71339 -0.55371 -0.92322  0.50107
  0.88539 -0.83561  0.39135  0.39135 -0.83736
  0.76685

IMPROPER                                                      
 C8   C4   N9   H1'                                           
 C5   N1   C6   O6                                            
 C6   C2   N1   H1                                            
 C2   H21  N2   H22                                           
 N7   N9   C8   H8                                            
 N1   N3   C2   N2                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C4   C5                                                      
 C4   N9                                                      
                                                              
DONE
thymine                                                              

TT  INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2     0.00000     0.0000    0.0000   0.0000
   2 DUMM  DU   M   1   0  -1     1.00000     0.0000    0.0000   0.0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000    0.0000   0.0000
   4 H1'   H    M   3   2   1     4.09200    42.8840    1.2740   0.0000
   5 N1    N*   M   4   3   2     1.01100     6.0400  253.4190   0.0000
   6 C6    CM   M   5   4   3     1.38200   120.3880   65.9050   0.0000
   7 H6    H4   E   6   5   4     1.08600   115.1950    9.3240   0.0000
   8 C5    CM   M   6   5   4     1.35700   122.5450  186.9950   0.0000
   9 C7    CT   3   8   6   5     1.49900   123.6480  180.6140   0.0000
  10 H71   HC   E   9   8   6     1.09300   110.7990    1.5990   0.0000
  11 H72   HC   E   9   8   6     1.09400   110.4460  122.3540   0.0000
  12 H73   HC   E   9   8   6     1.09400   110.4680  240.7420   0.0000
  13 C4    C    M   8   6   5     1.46600   118.2060    3.3080   0.0000
  14 O4    O    E  13   8   6     1.22300   124.9280  177.0810   0.0000
  15 N3    NA   M  13   8   6     1.40600   114.3250  355.6870   0.0000
  16 H3    H    E  15  13   8     1.01500   115.8020  176.0980   0.0000
  17 C2    C    M  15  13   8     1.38800   128.0580    9.0470   0.0000
  18 O2    O    E  17  15  13     1.21700   124.0480  170.9150   0.0000

 
CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, THY
  0.35673 -0.50233 -0.01108  0.22896 -0.06424
 -0.33136  0.10694  0.10694  0.10694  0.65874
 -0.53665 -0.66339  0.39428  0.75962 -0.61010

IMPROPER                                                      
 C6   C2   N1   H1'                                           
 C4   C6   C5   C7                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C2   N1                                                      
                                                              
DONE
ura                                                                  

UU  INT     1
 CORRECT NOMIT DU   BEG
   0.0
   1 DUMM  DU   M   0  -1  -2     0.00000     0.0000    0.0000   0.0000
   2 DUMM  DU   M   1   0  -1     1.00000     0.0000    0.0000   0.0000
   3 DUMM  DU   M   2   1   0     1.00000    90.0000    0.0000   0.0000
   4 H1'   H    M   3   2   1     3.10600    98.2050  358.9300   0.0000
   5 N1    N*   M   4   3   2     1.01100    19.3840   14.2670   0.0000
   6 C6    CM   M   5   4   3     1.37700   120.7050    6.9430   0.0000
   7 H6    H4   E   6   5   4     1.08500   115.4210    7.9240   0.0000
   8 C5    CM   M   6   5   4     1.35400   121.8450  185.9290   0.0000
   9 H5    HA   E   8   6   5     1.08100   121.6020  180.1870   0.0000
  10 C4    C    M   8   6   5     1.46000   119.7590    3.1020   0.0000
  11 O4    O    E  10   8   6     1.22000   126.1570  176.9540   0.0000
  12 N3    NA   M  10   8   6     1.41000   113.2510  355.9110   0.0000
  13 H3    H    E  12  10   8     1.01500   115.8010  176.4400   0.0000
  14 C2    C    M  12  10   8     1.38600   128.2760    8.2920   0.0000
  15 O2    O    E  14  12  10     1.21600   124.1960  171.8220   0.0000


CHARGE MP2/aug-cc-pvtz esp iterated Thole linear screening, URA
  0.35587 -0.55261  0.25480  0.16655 -0.60593
  0.20000  0.86212 -0.59249 -0.68470  0.37616
  0.80746 -0.58723

IMPROPER                                                      
 C6   C2   N1   H1'                                           
 C4   C6   C5   H5                                            
 N1   N3   C2   O2                                            
 C5   N3   C4   O4                                            
 C2   C4   N3   H3                                            
 N1   C5   C6   H6                                            
                                                              
LOOP CLOSING EXPLICIT                                         
 C2   N1                                                      

DONE                                                          
STOP
