Time stamp: Thu Mar 11 08:55:57 2021 Boron Nitride (BN)

49 Boron Nitride (BN)

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(Back)          Elements: B 1 N 1 (Z = 32)     (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     3.62   3.62   3.62  90.00  90.00  90.00      5.91  3.489          -59.6 calc'd using PM7
                                       PM7:     3.71   3.71   3.71  90.00  90.00  90.00      6.40  3.220          -62.8 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     3.64   3.64   3.64  90.00  90.00  90.00      6.01  3.429          -76.9 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 13:12:05 Feb 23 2021 @ 07:27:15 ARC file Feb 24 2021 @ 05:40:25
  X-Ray data set:
 GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 OUTPUT THREADS=1 1SCF
 Boron nitride (BN)
  H=-60.8 hr=crc05
  B     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.56534000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  B     4.69602000 +0   38.9424410 +0    0.0000000 +0     2     1     0
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0     3     2     1
  B     2.99739790 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  N     1.56534000 +0   58.5178460 +0  180.0000000 +0     5     4     3
  B     4.69602000 +0   38.9424410 +0  120.0000000 +0     6     5     1
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0     7     6     5
  B     5.34665397 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  N     1.56534000 +0   95.6004090 +0  180.0000000 +0     9     8     7
  B     4.69602000 +0   38.9424410 +0   30.0000000 +0    10     9     5
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    11    10     9
  B     2.99739790 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  N     1.56534000 +0   58.5178460 +0  180.0000000 +0    13    12    11
  B     4.69602000 +0   38.9424410 +0  120.0000000 +0    14    13     9
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    15    14    13
  B     5.92628159 +0  116.1182670 +0   13.8978860 +0    16    15    11
  N     1.56534000 +0  116.1182670 +0  180.0000000 +0    17    16    15
  B     4.69602000 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    19    18    17
  B     5.34665397 +0   95.6004090 +0   46.1021140 +0    20    19     3
  N     1.56534000 +0   95.6004090 +0  180.0000000 +0    21    20    19
  B     4.69602000 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    23    22    21
  B     2.99739790 +0   58.5178460 +0   30.0000000 +0    24    23     5
  N     1.56534000 +0   58.5178460 +0  180.0000000 +0    25    24    23
  B     4.69602000 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    27    26    25
  B     5.34665397 +0   95.6004090 +0   46.1021140 +0    28    27    11
  N     1.56534000 +0   95.6004090 +0  180.0000000 +0    29    28    27
  B     4.69602000 +0   38.9424410 +0   30.0000000 +0    30    29    25
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    31    30    29
  B     5.92628159 +0  116.1182670 +0  133.8978860 +0    32    31    13
  N     1.56534000 +0  116.1182670 +0  180.0000000 +0    33    32    31
  B     4.69602000 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    35    34    33
  B     2.99739790 +0   58.5178460 +0   60.0000000 +0    36    35    23
  N     1.56534000 +0   58.5178460 +0  180.0000000 +0    37    36    35
  B     4.69602000 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    39    38    37
  B     5.34665397 +0   95.6004090 +0   76.1021140 +0    40    39    27
  N     1.56534000 +0   95.6004090 +0  -28.2724940 +0    41    40    19
  B     4.69602000 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    43    42    41
  B     2.99739790 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  N     1.56534000 +0   58.5178460 +0  180.0000000 +0    45    44    43
  B     4.69602000 +0   38.9424410 +0   30.0000000 +0    46    45    43
  N     1.56534000 +0   38.9424410 +0    0.0000000 +0    47    46    25
  B     5.92628159 +0  116.1182670 +0  133.8978860 +0    48    47    31
  N     1.56534000 +0  116.1182670 +0   65.4161090 +0    49    48    27
  B     4.69602000 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    51    50    49
  B     5.34665397 +0   95.6004090 +0   76.1021140 +0    52    51    39
  N     1.56534000 +0   95.6004090 +0  180.0000000 +0    53    52    51
  B     4.69602000 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  N     1.56534000 +0   38.9424410 +0  180.0000000 +0    55    54    53
  B     2.99739790 +0   58.5178460 +0   60.0000000 +0    56    55    43
  N     1.56534000 +0   58.5178460 +0  -33.5573100 +0    57    56    37
  B     4.69602000 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  N     1.56534000 +0   38.9424410 +0    0.0000000 +0    59    58    37
  B     5.34665397 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  N     1.56534000 +0   95.6004090 +0  180.0000000 +0    61    60    59
  B     4.69602000 +0   38.9424410 +0   30.0000000 +0    62    61    57
  N     1.56534000 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     2.55618952 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     2.55618952 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     2.55618952 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv     7.22999576 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv     7.22999576 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv     7.22999576 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70
 

  Optimized PM7 data set:
 GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
 Boron nitride (BN)
  H=-60.8 hr=crc05
  B     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.60777458 +1    0.0000000 +0    0.0000000 +0     1     0     0
  B     4.82332374 +0   38.9424410 +0    0.0000000 +0     2     1     0
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0     3     2     1
  B     3.07865393 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  N     1.60777458 +0   58.5178460 +0  180.0000000 +0     5     4     3
  B     4.82332374 +0   38.9424410 +0  120.0000000 +0     6     5     1
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0     7     6     5
  B     5.49159566 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  N     1.60777458 +0   95.6004090 +0  180.0000000 +0     9     8     7
  B     4.82332374 +0   38.9424410 +0   30.0000000 +0    10     9     5
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    11    10     9
  B     3.07865393 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  N     1.60777458 +0   58.5178460 +0  180.0000000 +0    13    12    11
  B     4.82332374 +0   38.9424410 +0  120.0000000 +0    14    13     9
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    15    14    13
  B     6.08693633 +0  116.1182670 +0   13.8978860 +0    16    15    11
  N     1.60777458 +0  116.1182670 +0  180.0000000 +0    17    16    15
  B     4.82332374 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    19    18    17
  B     5.49159566 +0   95.6004090 +0   46.1021140 +0    20    19     3
  N     1.60777458 +0   95.6004090 +0  180.0000000 +0    21    20    19
  B     4.82332374 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    23    22    21
  B     3.07865393 +0   58.5178460 +0   30.0000000 +0    24    23     5
  N     1.60777458 +0   58.5178460 +0  180.0000000 +0    25    24    23
  B     4.82332374 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    27    26    25
  B     5.49159566 +0   95.6004090 +0   46.1021140 +0    28    27    11
  N     1.60777458 +0   95.6004090 +0  180.0000000 +0    29    28    27
  B     4.82332374 +0   38.9424410 +0   30.0000000 +0    30    29    25
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    31    30    29
  B     6.08693633 +0  116.1182670 +0  133.8978860 +0    32    31    13
  N     1.60777458 +0  116.1182670 +0  180.0000000 +0    33    32    31
  B     4.82332374 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    35    34    33
  B     3.07865393 +0   58.5178460 +0   60.0000000 +0    36    35    23
  N     1.60777458 +0   58.5178460 +0  180.0000000 +0    37    36    35
  B     4.82332374 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    39    38    37
  B     5.49159566 +0   95.6004090 +0   76.1021140 +0    40    39    27
  N     1.60777458 +0   95.6004090 +0  -28.2724940 +0    41    40    19
  B     4.82332374 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    43    42    41
  B     3.07865393 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  N     1.60777458 +0   58.5178460 +0  180.0000000 +0    45    44    43
  B     4.82332374 +0   38.9424410 +0   30.0000000 +0    46    45    43
  N     1.60777458 +0   38.9424410 +0    0.0000000 +0    47    46    25
  B     6.08693633 +0  116.1182670 +0  133.8978860 +0    48    47    31
  N     1.60777458 +0  116.1182670 +0   65.4161090 +0    49    48    27
  B     4.82332374 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    51    50    49
  B     5.49159566 +0   95.6004090 +0   76.1021140 +0    52    51    39
  N     1.60777458 +0   95.6004090 +0  180.0000000 +0    53    52    51
  B     4.82332374 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  N     1.60777458 +0   38.9424410 +0  180.0000000 +0    55    54    53
  B     3.07865393 +0   58.5178460 +0   60.0000000 +0    56    55    43
  N     1.60777458 +0   58.5178460 +0  -33.5573100 +0    57    56    37
  B     4.82332374 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  N     1.60777458 +0   38.9424410 +0    0.0000000 +0    59    58    37
  B     5.49159566 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  N     1.60777458 +0   95.6004090 +0  180.0000000 +0    61    60    59
  B     4.82332374 +0   38.9424410 +0   30.0000000 +0    62    61    57
  N     1.60777458 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     2.62548490 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     2.62548490 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     2.62548490 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv     7.42599270 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv     7.42599270 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv     7.42599270 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70
 

  Optimized PM6_D3H4 data set:
 MERS=(4,4,4) BCC SYMMETRY CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Boron Nitride (BN) (PM6-D3H4)
  H=-60.8 hr=crc05 B-N = 1.5653
  B     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.57450646 +1    0.0000000 +0    0.0000000 +0     1     0     0
  B     4.72351938 +0   38.9424410 +0    0.0000000 +0     2     1     0
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0     3     2     1
  B     3.01495033 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  N     1.57450646 +0   58.5178460 +0  180.0000000 +0     5     4     3
  B     4.72351938 +0   38.9424410 +0  120.0000000 +0     6     5     1
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0     7     6     5
  B     5.37796340 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  N     1.57450646 +0   95.6004090 +0  180.0000000 +0     9     8     7
  B     4.72351938 +0   38.9424410 +0   30.0000000 +0    10     9     5
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    11    10     9
  B     3.01495033 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  N     1.57450646 +0   58.5178460 +0  180.0000000 +0    13    12    11
  B     4.72351938 +0   38.9424410 +0  120.0000000 +0    14    13     9
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    15    14    13
  B     5.96098525 +0  116.1182670 +0   13.8978860 +0    16    15    11
  N     1.57450646 +0  116.1182670 +0  180.0000000 +0    17    16    15
  B     4.72351938 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    19    18    17
  B     5.37796340 +0   95.6004090 +0   46.1021140 +0    20    19     3
  N     1.57450646 +0   95.6004090 +0  180.0000000 +0    21    20    19
  B     4.72351938 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    23    22    21
  B     3.01495033 +0   58.5178460 +0   30.0000000 +0    24    23     5
  N     1.57450646 +0   58.5178460 +0  180.0000000 +0    25    24    23
  B     4.72351938 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    27    26    25
  B     5.37796340 +0   95.6004090 +0   46.1021140 +0    28    27    11
  N     1.57450646 +0   95.6004090 +0  180.0000000 +0    29    28    27
  B     4.72351938 +0   38.9424410 +0   30.0000000 +0    30    29    25
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    31    30    29
  B     5.96098525 +0  116.1182670 +0  133.8978860 +0    32    31    13
  N     1.57450646 +0  116.1182670 +0  180.0000000 +0    33    32    31
  B     4.72351938 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    35    34    33
  B     3.01495033 +0   58.5178460 +0   60.0000000 +0    36    35    23
  N     1.57450646 +0   58.5178460 +0  180.0000000 +0    37    36    35
  B     4.72351938 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    39    38    37
  B     5.37796340 +0   95.6004090 +0   76.1021140 +0    40    39    27
  N     1.57450646 +0   95.6004090 +0  -28.2724940 +0    41    40    19
  B     4.72351938 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    43    42    41
  B     3.01495033 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  N     1.57450646 +0   58.5178460 +0  180.0000000 +0    45    44    43
  B     4.72351938 +0   38.9424410 +0   30.0000000 +0    46    45    43
  N     1.57450646 +0   38.9424410 +0    0.0000000 +0    47    46    25
  B     5.96098525 +0  116.1182670 +0  133.8978860 +0    48    47    31
  N     1.57450646 +0  116.1182670 +0   65.4161090 +0    49    48    27
  B     4.72351938 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    51    50    49
  B     5.37796340 +0   95.6004090 +0   76.1021140 +0    52    51    39
  N     1.57450646 +0   95.6004090 +0  180.0000000 +0    53    52    51
  B     4.72351938 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  N     1.57450646 +0   38.9424410 +0  180.0000000 +0    55    54    53
  B     3.01495033 +0   58.5178460 +0   60.0000000 +0    56    55    43
  N     1.57450646 +0   58.5178460 +0  -33.5573100 +0    57    56    37
  B     4.72351938 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  N     1.57450646 +0   38.9424410 +0    0.0000000 +0    59    58    37
  B     5.37796340 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  N     1.57450646 +0   95.6004090 +0  180.0000000 +0    61    60    59
  B     4.72351938 +0   38.9424410 +0   30.0000000 +0    62    61    57
  N     1.57450646 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     2.57115828 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     2.57115828 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     2.57115828 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv     7.27233383 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv     7.27233383 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv     7.27233383 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70