Time stamp: Thu Mar 11 08:55:57 2021 Krypton (Kr) (ICSD 9785)

1261 Krypton (Kr) (ICSD 9785)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.53   4.00   4.00 120.00  90.00  90.00     90.48  3.076           -0.7 calc'd using PM7
                                       PM7:     6.55   4.02   4.02 119.73  90.01  90.01     91.84  3.030           -0.7 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.86   4.87   4.89 113.66  90.99  91.49    171.33  1.624           -0.7 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 23:38:06 Feb 24 2021 @ 01:30:44 ARC file Feb 25 2021 @ 10:05:45 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Krypton (Kr) (ICSD 9785)
 H=0 hr=element
 Kr     0.00069812 +1    0.0008060 +1    0.0037114 +1
 Kr    -3.33434928 +1   -0.9429099 +1    2.0032006 +1
 Kr     5.33306303 +1    3.7723443 +1    0.0035671 +1
 Kr     1.99821293 +1    2.8289522 +1    2.0033983 +1
 Kr    -2.00145059 +1    2.8279953 +1   -1.9986345 +1
 Kr    -5.33381543 +1    1.8841335 +1    0.0010617 +1
 Kr     3.33087040 +1    6.5995503 +1   -1.9973270 +1
 Kr    -0.00131369 +1    5.6559748 +1    0.0012375 +1
 Kr    -4.00304982 +1    5.6591613 +1   -3.9991788 +1
 Kr    -7.33625522 +1    4.7131540 +1   -1.9993652 +1
 Kr     1.32935553 +1    9.4305673 +1   -3.9994138 +1
 Kr    -2.00221966 +1    8.4851045 +1   -1.9992557 +1
 Kr     2.00182620 +1   -2.8285951 +1   -2.0004223 +1
 Kr    -1.33151958 +1   -3.7737430 +1    0.0008897 +1
 Kr     7.33419633 +1    0.9429541 +1   -2.0005599 +1
 Kr     4.00103309 +1   -0.0018247 +1    0.0010530 +1
 Kr    -0.00030303 +1    0.0000233 +1   -3.9997575 +1
 Kr    -3.33252403 +1   -0.9452583 +1   -1.9999458 +1
 Kr     5.33200755 +1    3.7715953 +1   -3.9998456 +1
 Kr     2.00008962 +1    2.8266725 +1   -1.9998390 +1
 Kr    -2.00188925 +1    2.8282836 +1   -6.0017182 +1
 Kr    -5.33369173 +1    1.8850926 +1   -4.0032873 +1
 Kr     3.33187645 +1    6.5998222 +1   -6.0017087 +1
 Kr    -0.00094678 +1    5.6570477 +1   -4.0033003 +1
 Kr     4.00122575 +1   -5.6574355 +1   -3.9999422 +1
 Kr     0.66728168 +1   -6.6020712 +1   -1.9981687 +1
 Kr     9.33347692 +1   -1.8858938 +1   -3.9999608 +1
 Kr     5.99990363 +1   -2.8301713 +1   -1.9979363 +1
 Kr     2.00199609 +1   -2.8302647 +1   -6.0022960 +1
 Kr    -1.33341315 +1   -3.7719800 +1   -4.0003560 +1
 Kr     7.33427020 +1    0.9413136 +1   -6.0023293 +1
 Kr     3.99918140 +1   -0.0000422 +1   -4.0002489 +1
 Kr     0.00050035 +1   -0.0005727 +1   -8.0025034 +1
 Kr    -3.33447151 +1   -0.9431270 +1   -6.0035535 +1
 Kr     5.33265424 +1    3.7709112 +1   -8.0026239 +1
 Kr     1.99803997 +1    2.8288060 +1   -6.0034822 +1
 Tv    10.69548861 +1    7.5649929 +1    0.0006651 +1 
 Tv    -6.02067205 +1    8.5096746 +1   -6.0511196 +1 
 Tv     6.01918994 +1   -8.5137354 +1   -6.0525464 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Krypton (Kr) (ICSD 9785) (PM6-D3H4)

 Kr    -0.24156501 +1   -0.1252688 +1    0.8408144 +1
 Kr    -3.96159031 +1   -1.3234494 +1    3.3886802 +1
 Kr     6.11578806 +1    4.3514195 +1    1.0121297 +1
 Kr     2.29347565 +1    2.9979125 +1    3.4875285 +1
 Kr    -2.58959370 +1    3.1453745 +1   -1.7137472 +1
 Kr    -6.32147016 +1    1.8960794 +1    0.8378922 +1
 Kr     3.78713746 +1    7.6393655 +1   -1.5645744 +1
 Kr    -0.01926016 +1    6.2748821 +1    0.8907779 +1
 Kr    -4.87919567 +1    6.4213888 +1   -4.4512143 +1
 Kr    -8.58670332 +1    5.1759319 +1   -1.7835353 +1
 Kr     1.41642638 +1   10.8534686 +1   -4.2455582 +1
 Kr    -2.34091045 +1    9.5093935 +1   -1.7111739 +1
 Kr     2.05215945 +1   -3.4511800 +1   -1.6629917 +1
 Kr    -1.73879829 +1   -4.7233452 +1    0.8730412 +1
 Kr     8.42744131 +1    1.0336543 +1   -1.5642396 +1
 Kr     4.61658307 +1   -0.2612666 +1    0.9963600 +1
 Kr    -0.30562250 +1   -0.2027717 +1   -4.2671167 +1
 Kr    -4.11424657 +1   -1.4790879 +1   -1.7913610 +1
 Kr     6.11271057 +1    4.3073474 +1   -4.2088303 +1
 Kr     2.30410058 +1    3.0311098 +1   -1.7332052 +1
 Kr    -2.61787861 +1    3.0896218 +1   -6.9964338 +1
 Kr    -6.42864732 +1    1.7943318 +1   -4.4358613 +1
 Kr     3.73763779 +1    7.5517266 +1   -6.8731340 +1
 Kr    -0.05367940 +1    6.2797003 +1   -4.3371715 +1
 Kr     4.33987152 +1   -6.6812526 +1   -4.2884929 +1
 Kr     0.58228038 +1   -8.0253263 +1   -1.7543678 +1
 Kr    10.58565117 +1   -2.3476438 +1   -4.2163904 +1
 Kr     6.87789459 +1   -3.5929995 +1   -1.5487442 +1
 Kr     2.01808803 +1   -3.4466183 +1   -6.8903112 +1
 Kr    -1.78848470 +1   -4.8111449 +1   -4.4354542 +1
 Kr     8.31995428 +1    0.9320220 +1   -6.8377955 +1
 Kr     4.58919053 +1   -0.3166971 +1   -4.2868694 +1
 Kr    -0.29473747 +1   -0.1697727 +1   -9.4868851 +1
 Kr    -4.11705273 +1   -1.5232415 +1   -7.0122892 +1
 Kr     5.96033942 +1    4.1516287 +1   -9.3886661 +1
 Kr     2.24099311 +1    2.9532352 +1   -6.8407802 +1
 Tv    12.85302689 +1    9.0609407 +1    0.1496560 +1 
 Tv    -7.31588690 +1    9.8483529 +1   -7.9261482 +1 
 Tv     6.90714896 +1  -10.1061547 +1   -8.0843046 +1