Time stamp: Thu Mar 11 08:55:57 2021 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)

1113 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.69   6.36  10.73  90.00  90.00 112.98    483.26  1.820         -176.3 calc'd using PM7
                                       PM7:     8.09   6.83  10.86  91.37  89.27 117.16    532.99  1.650         -321.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.05   6.72  11.11  90.65  90.08 116.02    540.43  1.627         -301.6 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:08:28 Feb 25 2021 @ 01:46:04 ARC file Feb 27 2021 @ 11:32:19
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)

 Ge    -0.11472463 +1    0.2122894 +1   -0.0351934 +1
  F    -0.76928581 +1   -0.7208910 +1   -0.9507879 +1
  F    -0.03367357 +1    1.2922017 +1   -1.0157017 +1
  F    -1.33939451 +1    0.5799248 +1    0.6745804 +1
  F     0.76758356 +1    0.8540393 +1    0.9441201 +1
  N     0.09910407 +1   -1.6586803 +1    1.2897810 +1
  N     1.82296713 +1   -0.6724161 +1   -0.8523579 +1
  C    -1.16111644 +1   -2.4523669 +1    1.2878407 +1
  H    -1.11548670 +1   -3.3272569 +1    1.9581233 +1
  H    -1.39150447 +1   -2.8241312 +1    0.2750806 +1
  H    -2.00417565 +1   -1.8134377 +1    1.6021147 +1
  C     0.40457904 +1   -1.2723516 +1    2.6940808 +1
  H     0.40395166 +1   -2.1337055 +1    3.3829962 +1
  H    -0.34300977 +1   -0.5436291 +1    3.0482972 +1
  H     1.39801418 +1   -0.7960759 +1    2.7649104 +1
  C     1.20754801 +1   -2.4882355 +1    0.7356452 +1
  H     1.61351741 +1   -3.1988935 +1    1.4909953 +1
  H     0.81802524 +1   -3.1251542 +1   -0.0941371 +1
  C     2.34006085 +1   -1.5879920 +1    0.2065456 +1
  H     3.17027932 +1   -2.2269722 +1   -0.1742854 +1
  H     2.76416370 +1   -0.9808369 +1    1.0391840 +1
  C     1.60843710 +1   -1.4256610 +1   -2.1179369 +1
  H     1.12882840 +1   -0.7687926 +1   -2.8625300 +1
  H     0.94012597 +1   -2.2875255 +1   -1.9547687 +1
  H     2.55078789 +1   -1.8141876 +1   -2.5448930 +1
  C     2.82434442 +1    0.3965221 +1   -1.1159186 +1
  H     3.01037902 +1    0.9995178 +1   -0.2133447 +1
  H     2.44836993 +1    1.0961754 +1   -1.8836728 +1
  H     3.79114171 +1   -0.0060217 +1   -1.4633446 +1
 Ge    -4.75942785 +1   -4.2409661 +1   -4.1771624 +1
  F    -5.75411776 +1   -3.4448369 +1   -3.4564258 +1
  F    -4.70475146 +1   -5.2950901 +1   -3.1695293 +1
  F    -5.71739479 +1   -4.8071432 +1   -5.1267761 +1
  F    -3.59098478 +1   -4.7155664 +1   -4.9272269 +1
  N    -4.57273569 +1   -2.3430822 +1   -5.4598932 +1
  N    -3.21560145 +1   -3.0688736 +1   -2.9709596 +1
  C    -5.91243943 +1   -1.7650259 +1   -5.7582635 +1
  H    -5.86054144 +1   -0.8836235 +1   -6.4197359 +1
  H    -6.42110156 +1   -1.4497437 +1   -4.8318983 +1
  H    -6.54925382 +1   -2.5273790 +1   -6.2386845 +1
  C    -3.90153674 +1   -2.6563874 +1   -6.7505018 +1
  H    -3.89621655 +1   -1.8023123 +1   -7.4479227 +1
  H    -4.41527159 +1   -3.5011565 +1   -7.2387772 +1
  H    -2.85180800 +1   -2.9555798 +1   -6.5851242 +1
  C    -3.76746440 +1   -1.3518013 +1   -4.6889215 +1
  H    -3.33294721 +1   -0.5678315 +1   -5.3495149 +1
  H    -4.43117447 +1   -0.8083216 +1   -3.9746816 +1
  C    -2.64263413 +1   -2.0598332 +1   -3.9091571 +1
  H    -2.02990264 +1   -1.2991031 +1   -3.3715175 +1
  H    -1.95689008 +1   -2.5775820 +1   -4.6191095 +1
  C    -3.82843693 +1   -2.3937114 +1   -1.7958913 +1
  H    -4.35169034 +1   -3.1380536 +1   -1.1733310 +1
  H    -4.57499701 +1   -1.6481931 +1   -2.1165733 +1
  H    -3.08583837 +1   -1.8699384 +1   -1.1678020 +1
  C    -2.13063615 +1   -3.9648601 +1   -2.4845916 +1
  H    -1.66840287 +1   -4.5178491 +1   -3.3181413 +1
  H    -2.53804712 +1   -4.7251462 +1   -1.7949923 +1
  H    -1.33219663 +1   -3.4192437 +1   -1.9542442 +1
 Tv    -0.45159490 +1   -4.2133604 +1    6.8850696 +1 
 Tv    -0.62242383 +1    6.7823559 +1    0.4515155 +1 
 Tv    10.76540577 +1    0.6425336 +1    1.2614296 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL) (PM6-D3H4)

 Ge     0.00420538 +1    0.0679599 +1    0.0044823 +1
  F    -0.99379367 +1   -0.7921232 +1   -1.1236535 +1
  F    -0.01471608 +1    1.3551495 +1   -1.1683373 +1
  F    -1.39812939 +1    0.6470321 +1    0.8579555 +1
  F     0.91772518 +1    1.0419129 +1    1.1235026 +1
  N     0.10284394 +1   -1.6387008 +1    1.2742592 +1
  N     1.78823885 +1   -0.6906483 +1   -0.8272546 +1
  C    -1.16913607 +1   -2.4616100 +1    1.2697221 +1
  H    -1.06394764 +1   -3.3738024 +1    1.9126232 +1
  H    -1.41075658 +1   -2.8017601 +1    0.2322731 +1
  H    -2.01488492 +1   -1.8379733 +1    1.6520324 +1
  C     0.37583579 +1   -1.2474577 +1    2.7113950 +1
  H     0.32674433 +1   -2.1378334 +1    3.3879070 +1
  H    -0.39215361 +1   -0.5044833 +1    3.0427932 +1
  H     1.39447057 +1   -0.7917896 +1    2.8010739 +1
  C     1.23760854 +1   -2.5170017 +1    0.7787339 +1
  H     1.65168387 +1   -3.1575614 +1    1.6032835 +1
  H     0.84445514 +1   -3.2086106 +1   -0.0169655 +1
  C     2.36280676 +1   -1.6454402 +1    0.2055389 +1
  H     3.14471278 +1   -2.3156997 +1   -0.2454224 +1
  H     2.84643869 +1   -1.0483007 +1    1.0239767 +1
  C     1.56001954 +1   -1.4443249 +1   -2.1213868 +1
  H     1.04288932 +1   -0.7746173 +1   -2.8542336 +1
  H     0.92072875 +1   -2.3440559 +1   -1.9373064 +1
  H     2.53006263 +1   -1.7911564 +1   -2.5619416 +1
  C     2.80986008 +1    0.3918878 +1   -1.1113638 +1
  H     2.98245592 +1    1.0234640 +1   -0.2044602 +1
  H     2.43680439 +1    1.0593247 +1   -1.9306218 +1
  H     3.78901744 +1   -0.0479617 +1   -1.4289421 +1
 Ge    -4.64738552 +1   -4.0874446 +1   -4.1722940 +1
  F    -6.00901396 +1   -3.4293406 +1   -3.3109910 +1
  F    -4.68120348 +1   -5.3862020 +1   -3.0130169 +1
  F    -5.73375602 +1   -4.8756891 +1   -5.2865322 +1
  F    -3.37443513 +1   -4.8828859 +1   -5.0573728 +1
  N    -4.56191573 +1   -2.3745829 +1   -5.4321537 +1
  N    -3.22219771 +1   -3.0526624 +1   -3.0119303 +1
  C    -5.92822119 +1   -1.7840023 +1   -5.7129635 +1
  H    -5.84625490 +1   -0.8523357 +1   -6.3307576 +1
  H    -6.43690631 +1   -1.5165952 +1   -4.7536813 +1
  H    -6.55069438 +1   -2.5344207 +1   -6.2580513 +1
  C    -3.92444186 +1   -2.6926439 +1   -6.7681096 +1
  H    -3.98268095 +1   -1.8167257 +1   -7.4626074 +1
  H    -4.45482243 +1   -3.5591859 +1   -7.2351163 +1
  H    -2.84517939 +1   -2.9570486 +1   -6.6280884 +1
  C    -3.72748709 +1   -1.3193786 +1   -4.7284704 +1
  H    -3.26984369 +1   -0.6011423 +1   -5.4605341 +1
  H    -4.39056693 +1   -0.7224235 +1   -4.0428509 +1
  C    -2.61501016 +1   -1.9945843 +1   -3.9180089 +1
  H    -2.07243556 +1   -1.2065107 +1   -3.3282893 +1
  H    -1.87703044 +1   -2.4876280 +1   -4.6051109 +1
  C    -3.84868162 +1   -2.3799715 +1   -1.8086711 +1
  H    -4.38006311 +1   -3.1472995 +1   -1.1920467 +1
  H    -4.58147176 +1   -1.6012811 +1   -2.1386598 +1
  H    -3.07570018 +1   -1.8753303 +1   -1.1749801 +1
  C    -2.10589043 +1   -3.9442623 +1   -2.5064129 +1
  H    -1.66010692 +1   -4.5356236 +1   -3.3444103 +1
  H    -2.50757998 +1   -4.6692125 +1   -1.7513635 +1
  H    -1.29565786 +1   -3.3408242 +1   -2.0267532 +1
 Tv    -0.54609279 +1   -4.0409997 +1    6.9441183 +1 
 Tv    -0.53859616 +1    6.6878993 +1    0.4294640 +1 
 Tv    11.01739412 +1    0.6804074 +1    1.2454571 +1