Time stamp: Sun Jul 12 08:52:02 2020 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)

1109 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         -169.2 calc'd using PM7
                                       PM7:     8.08   6.83  10.86  91.38  89.27 117.15    532.77  1.651         -315.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.04   6.72  11.15  91.28  89.96 115.64    543.39  1.618         -301.6 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 08:04:52 Feb 27 2020 @ 17:29:30 ARC file May 25 2020 @ 15:06:28
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4
 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)

 Ge    -0.11459295 +1    0.2121533 +1   -0.0350774 +1
  F    -0.76930537 +1   -0.7210749 +1   -0.9510238 +1
  F    -0.03371009 +1    1.2923084 +1   -1.0158051 +1
  F    -1.33959377 +1    0.5798423 +1    0.6748068 +1
  F     0.76759282 +1    0.8539957 +1    0.9440557 +1
  N     0.09907981 +1   -1.6586353 +1    1.2898033 +1
  N     1.82306442 +1   -0.6724725 +1   -0.8521062 +1
  C    -1.16109912 +1   -2.4523150 +1    1.2877077 +1
  H    -1.11549935 +1   -3.3272856 +1    1.9582033 +1
  H    -1.39165290 +1   -2.8240637 +1    0.2748924 +1
  H    -2.00411500 +1   -1.8134966 +1    1.6020132 +1
  C     0.40449366 +1   -1.2723254 +1    2.6940905 +1
  H     0.40382888 +1   -2.1337377 +1    3.3829086 +1
  H    -0.34288046 +1   -0.5436372 +1    3.0483052 +1
  H     1.39817170 +1   -0.7960682 +1    2.7649114 +1
  C     1.20771053 +1   -2.4883058 +1    0.7359608 +1
  H     1.61352617 +1   -3.1991870 +1    1.4912325 +1
  H     0.81814897 +1   -3.1248780 +1   -0.0943403 +1
  C     2.34034833 +1   -1.5877640 +1    0.2064464 +1
  H     3.17025840 +1   -2.2268415 +1   -0.1745480 +1
  H     2.76425947 +1   -0.9808694 +1    1.0391366 +1
  C     1.60860947 +1   -1.4257451 +1   -2.1179786 +1
  H     1.12864705 +1   -0.7688769 +1   -2.8624477 +1
  H     0.94017659 +1   -2.2874018 +1   -1.9546878 +1
  H     2.55122041 +1   -1.8142984 +1   -2.5447183 +1
  C     2.82394899 +1    0.3964144 +1   -1.1161525 +1
  H     3.01017748 +1    0.9993078 +1   -0.2134814 +1
  H     2.44825553 +1    1.0963168 +1   -1.8836407 +1
  H     3.79121163 +1   -0.0066048 +1   -1.4632129 +1
 Ge    -4.75928901 +1   -4.2407209 +1   -4.1772054 +1
  F    -5.75444955 +1   -3.4447412 +1   -3.4563585 +1
  F    -4.70475264 +1   -5.2950527 +1   -3.1693582 +1
  F    -5.71741616 +1   -4.8071924 +1   -5.1267682 +1
  F    -3.59094117 +1   -4.7155787 +1   -4.9273019 +1
  N    -4.57272867 +1   -2.3432452 +1   -5.4602248 +1
  N    -3.21565580 +1   -3.0687404 +1   -2.9706373 +1
  C    -5.91253497 +1   -1.7650216 +1   -5.7583806 +1
  H    -5.86061897 +1   -0.8835040 +1   -6.4196175 +1
  H    -6.42122015 +1   -1.4498929 +1   -4.8319022 +1
  H    -6.54944756 +1   -2.5274371 +1   -6.2385662 +1
  C    -3.90159985 +1   -2.6564651 +1   -6.7505338 +1
  H    -3.89636429 +1   -1.8022537 +1   -7.4480176 +1
  H    -4.41518134 +1   -3.5013168 +1   -7.2386630 +1
  H    -2.85202275 +1   -2.9554997 +1   -6.5849479 +1
  C    -3.76745303 +1   -1.3515158 +1   -4.6888767 +1
  H    -3.33297360 +1   -0.5676162 +1   -5.3498609 +1
  H    -4.43097988 +1   -0.8086832 +1   -3.9744697 +1
  C    -2.64231927 +1   -2.0594242 +1   -3.9090149 +1
  H    -2.02957268 +1   -1.2990227 +1   -3.3712714 +1
  H    -1.95706822 +1   -2.5778321 +1   -4.6189476 +1
  C    -3.82833992 +1   -2.3937650 +1   -1.7960051 +1
  H    -4.35182464 +1   -3.1377379 +1   -1.1736624 +1
  H    -4.57496279 +1   -1.6484765 +1   -2.1166204 +1
  H    -3.08559960 +1   -1.8697567 +1   -1.1677567 +1
  C    -2.13080921 +1   -3.9648073 +1   -2.4847977 +1
  H    -1.66849905 +1   -4.5178719 +1   -3.3182357 +1
  H    -2.53801855 +1   -4.7251132 +1   -1.7949559 +1
  H    -1.33237804 +1   -3.4190495 +1   -1.9543558 +1
 Tv    -0.45168774 +1   -4.2128852 +1    6.8848159 +1 
 Tv    -0.62385993 +1    6.7815711 +1    0.4516155 +1 
 Tv    10.76227731 +1    0.6422238 +1    1.2616478 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) GNORM=4 RELSCF=1 PM6-D3H4 THREADS=1
 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL) (PM6-D3H4)

 Ge    -0.00444881 +1    0.0721751 +1    0.0012344 +1
  F    -0.99929761 +1   -0.7914720 +1   -1.1264939 +1
  F    -0.03151751 +1    1.3575194 +1   -1.1716399 +1
  F    -1.41003352 +1    0.6389753 +1    0.8561019 +1
  F     0.90842225 +1    1.0465361 +1    1.1181694 +1
  N     0.09453902 +1   -1.6408985 +1    1.2763273 +1
  N     1.78600984 +1   -0.6904788 +1   -0.8311958 +1
  C    -1.17486366 +1   -2.4629000 +1    1.2709197 +1
  H    -1.06299779 +1   -3.3790830 +1    1.9062551 +1
  H    -1.42005066 +1   -2.7952278 +1    0.2313446 +1
  H    -2.02403854 +1   -1.8458516 +1    1.6604314 +1
  C     0.37669714 +1   -1.2472014 +1    2.7126531 +1
  H     0.33162163 +1   -2.1359268 +1    3.3882094 +1
  H    -0.38967066 +1   -0.5031482 +1    3.0480634 +1
  H     1.39628460 +1   -0.7912021 +1    2.7986718 +1
  C     1.23244612 +1   -2.5167301 +1    0.7756010 +1
  H     1.63985054 +1   -3.1641303 +1    1.5956685 +1
  H     0.84146008 +1   -3.2032181 +1   -0.0247444 +1
  C     2.36071221 +1   -1.6413725 +1    0.2068883 +1
  H     3.14397011 +1   -2.3092138 +1   -0.2412906 +1
  H     2.84361594 +1   -1.0465856 +1    1.0263766 +1
  C     1.55604452 +1   -1.4521131 +1   -2.1194451 +1
  H     1.03361786 +1   -0.7909382 +1   -2.8557359 +1
  H     0.92285598 +1   -2.3556627 +1   -1.9289258 +1
  H     2.52620446 +1   -1.7974701 +1   -2.5602095 +1
  C     2.80506562 +1    0.3936846 +1   -1.1171350 +1
  H     2.98311597 +1    1.0258666 +1   -0.2105104 +1
  H     2.43125023 +1    1.0643389 +1   -1.9350113 +1
  H     3.78147156 +1   -0.0485168 +1   -1.4377605 +1
 Ge    -4.64327266 +1   -4.0926685 +1   -4.1702074 +1
  F    -6.00091364 +1   -3.4347970 +1   -3.3052592 +1
  F    -4.66625209 +1   -5.3914953 +1   -3.0111542 +1
  F    -5.72825324 +1   -4.8801597 +1   -5.2831529 +1
  F    -3.36549967 +1   -4.8799177 +1   -5.0553437 +1
  N    -4.56259184 +1   -2.3759050 +1   -5.4338242 +1
  N    -3.21063033 +1   -3.0513157 +1   -3.0082035 +1
  C    -5.92978819 +1   -1.7861504 +1   -5.7107744 +1
  H    -5.84787829 +1   -0.8508244 +1   -6.3239212 +1
  H    -6.44289330 +1   -1.5228075 +1   -4.7512020 +1
  H    -6.55310423 +1   -2.5337294 +1   -6.2614279 +1
  C    -3.91908366 +1   -2.6932795 +1   -6.7661342 +1
  H    -3.98029061 +1   -1.8187541 +1   -7.4617386 +1
  H    -4.44413647 +1   -3.5623993 +1   -7.2365981 +1
  H    -2.83887394 +1   -2.9531843 +1   -6.6241042 +1
  C    -3.72848529 +1   -1.3209561 +1   -4.7238670 +1
  H    -3.28349828 +1   -0.5940589 +1   -5.4555211 +1
  H    -4.38992614 +1   -0.7290102 +1   -4.0313663 +1
  C    -2.60695393 +1   -1.9958607 +1   -3.9202860 +1
  H    -2.06004127 +1   -1.2102495 +1   -3.3345729 +1
  H    -1.87031403 +1   -2.4849294 +1   -4.6128597 +1
  C    -3.84088141 +1   -2.3705653 +1   -1.8099769 +1
  H    -4.38216090 +1   -3.1304653 +1   -1.1933468 +1
  H    -4.56820759 +1   -1.5879369 +1   -2.1451134 +1
  H    -3.07059020 +1   -1.8673616 +1   -1.1735518 +1
  C    -2.09551548 +1   -3.9430122 +1   -2.5018000 +1
  H    -1.64882916 +1   -4.5348526 +1   -3.3396867 +1
  H    -2.49573697 +1   -4.6692650 +1   -1.7467994 +1
  H    -1.28581636 +1   -3.3398570 +1   -2.0228020 +1
 Tv    -0.51241068 +1   -4.0329989 +1    6.9427117 +1 
 Tv    -0.66898555 +1    6.6749236 +1    0.4560874 +1 
 Tv    11.04609086 +1    0.7693396 +1    1.2708587 +1