Time stamp: Sun Jul 12 08:52:02 2020 Germanium (Ge) (ICSD 256961) hexagonal

1104 Germanium (Ge) (ICSD 256961) hexagonal

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.84   9.81   9.81 120.00  90.00  90.00    487.43  5.935           -0.4 calc'd using PM7
                                       PM7:     5.47   9.73   9.79 119.80  89.82  89.94    452.07  6.399           -2.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.78   9.90   9.89 119.96  89.94  89.99    489.85  5.906            3.2 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 19:36:16 Feb 24 2020 @ 19:31:41 ARC file May 23 2020 @ 15:30:16
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(2,1,1) GNORM=30
 Germanium (Ge) (ICSD 256961) hexagonal
 h=0 hr=element
 Ge     0.19009122 +1   -0.0109570 +1    0.0369825 +1
 Ge     0.74045441 +1   -2.7997488 +1    4.8520639 +1
 Ge    -1.69071059 +1   -2.8172735 +1   -4.8967002 +1
 Ge    -0.99871279 +1    2.8217556 +1    4.8634454 +1
 Ge     1.97228912 +1   -5.6368666 +1    0.0135025 +1
 Ge     2.88979045 +1   -6.5746213 +1    6.3761682 +1
 Ge     2.96026048 +1    0.3143103 +1    7.3783994 +1
 Ge     2.97890665 +1   -2.2472615 +1    0.8942566 +1
 Ge    -0.15437384 +1   -1.8759493 +1   -1.4969003 +1
 Ge    -0.14432410 +1   -0.3636333 +1    2.4263473 +1
 Ge    -0.10780041 +1    2.2395232 +1   -0.8474852 +1
 Ge     1.12003643 +1   -0.9444362 +1    6.3866966 +1
 Ge     1.12245446 +1   -2.4763923 +1    2.4667340 +1
 Ge     1.08771952 +1   -5.0474717 +1    5.7344169 +1
 Ge    -1.94744143 +1    3.7258428 +1   -1.4632192 +1
 Ge    -2.00612760 +1   -3.1175591 +1   -2.4989981 +1
 Ge    -2.00990837 +1   -0.5684722 +1    3.9906957 +1
 Ge    -0.70084066 +1   -3.8089096 +1    1.5360268 +1
 Ge    -0.75681247 +1   -5.2332569 +1    7.3309947 +1
 Ge    -0.68905130 +1    0.5634385 +1    5.7341123 +1
 Ge     1.67141244 +1    0.9471255 +1    3.3957560 +1
 Ge     1.72483649 +1    2.4440951 +1   -2.4490957 +1
 Ge     1.66262605 +1   -3.3777806 +1   -0.8560222 +1
 Ge     2.62395761 +1   -0.0031490 +1    9.7757601 +1
 Ge     5.70650433 +1   -0.0242651 +1    0.0467212 +1
 Ge     6.25442571 +1   -2.8239382 +1    4.8647037 +1
 Ge     3.82114067 +1   -2.8293557 +1   -4.8676863 +1
 Ge     4.46895416 +1    2.7983550 +1    4.8802850 +1
 Ge     7.43721901 +1   -5.6573268 +1    0.0286064 +1
 Ge     8.38649333 +1   -6.5750303 +1    6.3721611 +1
 Ge     8.44604290 +1    0.2851508 +1    7.3950506 +1
 Ge     8.45584906 +1   -2.2648984 +1    0.9181008 +1
 Ge     5.32592880 +1   -1.8848024 +1   -1.4824559 +1
 Ge     5.31680866 +1   -0.3691700 +1    2.4292944 +1
 Ge     5.35922296 +1    2.2198232 +1   -0.8394882 +1
 Ge     6.59780312 +1   -0.9588646 +1    6.3953591 +1
 Ge     6.58734363 +1   -2.4798383 +1    2.4732906 +1
 Ge     6.56198701 +1   -5.0752311 +1    5.7427524 +1
 Ge     3.55181246 +1    3.7447153 +1   -1.4705965 +1
 Ge     3.48176369 +1   -3.1453439 +1   -2.4726186 +1
 Ge     3.47260496 +1   -0.5874250 +1    4.0155543 +1
 Ge     4.77028831 +1   -3.7899535 +1    1.5030415 +1
 Ge     4.72404035 +1   -5.2718472 +1    7.3468231 +1
 Ge     4.77869344 +1    0.5457010 +1    5.7688715 +1
 Ge     7.13647947 +1    0.9560354 +1    3.3708693 +1
 Ge     7.19716173 +1    2.3993104 +1   -2.4360678 +1
 Ge     7.13335248 +1   -3.3929564 +1   -0.8263471 +1
 Ge     8.13768108 +1   -0.0237352 +1    9.7980979 +1
 Tv    10.93302395 +1   -0.0038928 +1    0.0377250 +1 
 Tv     0.04298009 +1    0.0198127 +1   -9.7308769 +1 
 Tv     0.01636320 +1    8.4884346 +1    4.8839296 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,1,1) GNORM=4 PM6-D3H4 THREADS=1
 Germanium (Ge) (ICSD 256961) hexagonal (PM6-D3H4)

 Ge     0.02514200 +1    0.0084421 +1   -0.0143577 +1
 Ge     0.63997018 +1   -2.8578921 +1    4.9287680 +1
 Ge    -1.91146266 +1   -2.8464173 +1   -4.9616982 +1
 Ge    -1.28643134 +1    2.8516193 +1    4.9390655 +1
 Ge     1.95454340 +1   -5.7003253 +1   -0.0245689 +1
 Ge     2.79189043 +1   -6.5949583 +1    6.4130804 +1
 Ge     2.78504603 +1    0.3061862 +1    7.4240781 +1
 Ge     2.77641298 +1   -2.2649932 +1    0.9422746 +1
 Ge    -0.19245005 +1   -1.9602843 +1   -1.5067737 +1
 Ge    -0.18615099 +1   -0.3020431 +1    2.4378532 +1
 Ge    -0.19263580 +1    2.2856982 +1   -0.9752992 +1
 Ge     0.86082992 +1   -0.8881373 +1    6.4208678 +1
 Ge     0.85242808 +1   -2.5490633 +1    2.4763934 +1
 Ge     0.86082575 +1   -5.1339298 +1    5.8903224 +1
 Ge    -2.12289803 +1    3.7458318 +1   -1.4972584 +1
 Ge    -2.11778366 +1   -3.1540150 +1   -2.5080428 +1
 Ge    -2.10898729 +1   -0.5845286 +1    3.9730230 +1
 Ge    -1.07259215 +1   -3.7423427 +1    1.4760817 +1
 Ge    -1.06003429 +1   -5.4150574 +1    7.4284467 +1
 Ge    -1.06794923 +1    0.5743016 +1    5.8972261 +1
 Ge     1.73994200 +1    0.8934040 +1    3.4380834 +1
 Ge     1.72886968 +1    2.5679288 +1   -2.5121938 +1
 Ge     1.73684728 +1   -3.4225726 +1   -0.9831725 +1
 Ge     2.57658329 +1   -0.0031033 +1    9.8775440 +1
 Ge     5.80443164 +1    0.0241823 +1   -0.0227565 +1
 Ge     6.41938945 +1   -2.8422279 +1    4.9204050 +1
 Ge     3.86789128 +1   -2.8311123 +1   -4.9713913 +1
 Ge     4.48925181 +1    2.8665488 +1    4.9299293 +1
 Ge     7.73062298 +1   -5.6853411 +1   -0.0339026 +1
 Ge     8.56766194 +1   -6.5797035 +1    6.4032156 +1
 Ge     8.56238974 +1    0.3204942 +1    7.4140196 +1
 Ge     8.55151981 +1   -2.2495805 +1    0.9326700 +1
 Ge     5.58430881 +1   -1.9447226 +1   -1.5150540 +1
 Ge     5.59123448 +1   -0.2853868 +1    2.4294429 +1
 Ge     5.58404230 +1    2.3001080 +1   -0.9846335 +1
 Ge     6.63547093 +1   -0.8728149 +1    6.4125129 +1
 Ge     6.62935839 +1   -2.5323771 +1    2.4680104 +1
 Ge     6.63744818 +1   -5.1197144 +1    5.8811273 +1
 Ge     3.65288836 +1    3.7610510 +1   -1.5073134 +1
 Ge     3.65931621 +1   -3.1399010 +1   -2.5178914 +1
 Ge     3.66694847 +1   -0.5692893 +1    3.9636142 +1
 Ge     4.70443194 +1   -3.7268194 +1    1.4668304 +1
 Ge     4.71589249 +1   -5.4015824 +1    7.4184891 +1
 Ge     4.70764272 +1    0.5887984 +1    5.8883531 +1
 Ge     7.51609853 +1    0.9089324 +1    3.4289947 +1
 Ge     7.50496473 +1    2.5816867 +1   -2.5222393 +1
 Ge     7.51182982 +1   -3.4077404 +1   -0.9922134 +1
 Ge     8.35578063 +1    0.0125641 +1    9.8674463 +1
 Tv    11.55019002 +1    0.0280525 +1   -0.0204458 +1 
 Tv    -0.01615576 +1    0.0154456 +1   -9.8960230 +1 
 Tv    -0.00099751 +1    8.5634599 +1    4.9548141 +1