Time stamp: Sun Jul 12 08:52:02 2020 Arsenic(iii) chloride (AsCl3)

1131 Arsenic(iii) chloride (AsCl3)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.47   4.30  11.33  90.00  90.00  90.00    461.27  2.610          -64.3 calc'd using PM7
                                       PM7:     7.67   3.85  10.97  90.14  90.18  98.25    320.66  3.755          -95.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.27   4.41  12.38  90.75  88.34  89.39    560.21  2.149          -76.3 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 14:13:18 Mar 06 2020 @ 14:48:58 ARC file May 22 2020 @ 21:37:56
  X-Ray data set:
 1SCF MERS=(1,2,1) GNORM=4
 Arsenic(iii) chloride (AsCl3)

 As     0.00000000 +1    0.0000000 +1    0.0000000 +1
 As    -0.00505280 +1   -5.2242688 +1   -1.1759028 +1
 As    -4.27658358 +1   -5.5815267 +1    1.0184989 +1
 Cl    -3.77817133 +1   -0.2707434 +1    3.1812261 +1
 Cl    -0.41206843 +1    1.5718429 +1   -1.4204671 +1
 Cl    -0.49841027 +1   -7.2596008 +1   -1.6976668 +1
 Cl    -3.86451852 +1   -3.5376477 +1    1.5761206 +1
 Cl    -2.39820691 +1    2.3879401 +1    1.8661122 +1
 Cl     0.99522393 +1   -1.3802067 +1   -1.3347046 +1
 Cl    -0.10408405 +1   -3.3853086 +1    2.0812270 +1
 Cl    -5.27180547 +1   -6.2103178 +1    2.8326253 +1
 Cl    -5.37174719 +1    2.5677195 +1    3.1696307 +1
 Cl    -1.94921023 +1   -0.9371037 +1   -0.0280337 +1
 Cl     2.86944661 +1   -3.8135109 +1    0.8369961 +1
 Cl    -2.32738106 +1   -6.4049953 +1    1.4666750 +1
 As    -4.27153226 +1    1.3096460 +1    1.7966164 +1
 As     1.77429656 +1    0.9082561 +1    3.8060472 +1
 As     1.76924376 +1   -4.3160127 +1    2.6301444 +1
 As    -2.50228702 +1   -4.6732706 +1    4.8245461 +1
 Cl    -2.00387477 +1    0.6375126 +1    6.9872734 +1
 Cl     1.36222813 +1    2.4800989 +1    2.3855802 +1
 Cl     1.27588629 +1   -6.3513448 +1    2.1083804 +1
 Cl    -2.09022196 +1   -2.6293916 +1    5.3821679 +1
 Cl    -0.62391035 +1    3.2961962 +1    5.6721595 +1
 Cl     2.76952049 +1   -0.4719506 +1    2.4713426 +1
 Cl     1.67021251 +1   -2.4770525 +1    5.8872742 +1
 Cl    -3.49750891 +1   -5.3020617 +1    6.6386725 +1
 Cl    -3.59745063 +1    3.4759756 +1    6.9756779 +1
 Cl    -0.17491368 +1   -0.0288477 +1    3.7780135 +1
 Cl     4.64374317 +1   -2.9052549 +1    4.6430433 +1
 Cl    -0.55308451 +1   -5.4967392 +1    5.2727222 +1
 As    -2.49723570 +1    2.2179021 +1    5.6026636 +1
 Tv     8.62929249 +1   -0.9082563 +1   -3.8060470 +1 
 Tv     3.54859312 +1    1.8165121 +1    7.6120945 +1 
 Tv    -0.00001080 +1   11.0215195 +1   -2.6301447 +1 
 

  Optimized PM7 data set:
 MERS=(1,2,1) GNORM=4
 Arsenic(iii) chloride (AsCl3)
 h=-73 hr=guess
 As    -0.46966058 +1    1.8451484 +1    0.1779137 +1
 As     0.59775195 +1   -4.9300388 +1   -0.0744584 +1
 As    -3.23727696 +1   -3.7739819 +1    0.6526121 +1
 Cl    -2.93783961 +1   -0.6286208 +1    2.7683048 +1
 Cl    -1.65264776 +1    1.1809029 +1   -1.8014988 +1
 Cl    -0.54299178 +1   -6.8340939 +1   -0.8336396 +1
 Cl    -2.03491929 +1   -3.5157138 +1    2.7060858 +1
 Cl    -2.57849689 +1    2.4030559 +1    1.1382863 +1
 Cl     0.70176675 +1   -1.1126698 +1   -1.6481215 +1
 Cl     0.92578024 +1   -3.4282587 +1    3.7137665 +1
 Cl    -4.20597275 +1   -5.9069069 +1    3.4829121 +1
 Cl    -4.96291567 +1    2.1739437 +1    3.0791852 +1
 Cl    -0.45449341 +1   -0.2179846 +1    0.9653731 +1
 Cl     1.92624980 +1   -3.1533348 +1    0.7983471 +1
 Cl    -3.04935398 +1   -5.9715588 +1    0.7254798 +1
 As    -4.22465640 +1    0.7436288 +1    1.3607154 +1
 As     1.91232784 +1    1.3373145 +1    3.6910136 +1
 As     0.97686681 +1   -5.5941181 +1    4.1026766 +1
 As    -3.01887511 +1   -4.2612811 +1    4.7377800 +1
 Cl    -1.00135170 +1    0.4037189 +1    7.0669064 +1
 Cl     0.34610718 +1    2.5956329 +1    2.3583481 +1
 Cl     0.02312646 +1   -6.1634746 +1    1.9571048 +1
 Cl    -1.60497026 +1   -2.4686867 +1    5.5007142 +1
 Cl    -2.13480478 +1    2.1615993 +1    4.4295713 +1
 Cl     2.69313897 +1   -0.4821599 +1    2.3846025 +1
 Cl     1.32605218 +1   -1.9286234 +1    6.6167286 +1
 Cl    -3.65013481 +1   -5.4550467 +1    6.6837550 +1
 Cl    -3.18982312 +1    3.4750161 +1    7.0419991 +1
 Cl     0.27581492 +1   -0.3005326 +1    3.9751342 +1
 Cl     3.75994142 +1   -2.6978239 +1    4.9054024 +1
 Cl    -1.24256176 +1   -5.7324801 +1    5.0951612 +1
 As    -1.96257104 +1    0.0142814 +1    4.8819387 +1
 Tv     6.81633448 +1   -0.4005478 +1   -3.4993983 +1 
 Tv     2.50171247 +1    1.5204891 +1    7.1225680 +1 
 Tv    -0.50883223 +1   10.7440869 +1   -2.1447379 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,1) GNORM=4 PM6-D3H4 THREADS=1
 Arsenic(iii) chloride (AsCl3) (PM6-D3H4)

 As     0.08153853 +1    0.1706818 +1   -0.1470849 +1
 As     0.06779029 +1   -5.3749653 +1   -1.3073990 +1
 As    -4.49605215 +1   -5.8216201 +1    1.0633697 +1
 Cl    -4.03445996 +1   -0.0673354 +1    3.1914823 +1
 Cl    -0.28276504 +1    1.7833904 +1   -1.5604057 +1
 Cl    -0.41826591 +1   -7.4369405 +1   -1.7980979 +1
 Cl    -4.10615975 +1   -3.7551310 +1    1.6275786 +1
 Cl    -2.61199127 +1    2.6090232 +1    1.8101917 +1
 Cl     1.12503624 +1   -1.2095640 +1   -1.4830584 +1
 Cl     0.08405116 +1   -3.5425829 +1    2.0668404 +1
 Cl    -5.55481291 +1   -6.4787312 +1    2.8578942 +1
 Cl    -5.62948291 +1    2.8172361 +1    3.1426376 +1
 Cl    -1.88546550 +1   -0.7760769 +1   -0.1911626 +1
 Cl     3.11599562 +1   -3.9893292 +1    0.7908085 +1
 Cl    -2.53554061 +1   -6.6715158 +1    1.5085806 +1
 As    -4.51237217 +1    1.5251088 +1    1.7873233 +1
 As     1.95112592 +1    1.0799705 +1    3.7695623 +1
 As     1.98737998 +1   -4.4876423 +1    2.5872426 +1
 As    -2.61696835 +1   -4.9246784 +1    4.9929461 +1
 Cl    -2.16267582 +1    0.8369163 +1    7.1118903 +1
 Cl     1.57595620 +1    2.6879706 +1    2.3537036 +1
 Cl     1.50168760 +1   -6.5537443 +1    2.1040310 +1
 Cl    -2.21899544 +1   -2.8638376 +1    5.5732934 +1
 Cl    -0.74277884 +1    3.5185886 +1    5.7406206 +1
 Cl     2.98948391 +1   -0.3029811 +1    2.4313748 +1
 Cl     1.90101406 +1   -2.6637034 +1    5.9531931 +1
 Cl    -3.67527318 +1   -5.5913716 +1    6.7852243 +1
 Cl    -3.76978310 +1    3.7159015 +1    7.0557898 +1
 Cl    -0.01344837 +1    0.1294482 +1    3.7392817 +1
 Cl     4.95459917 +1   -3.0994686 +1    4.7066795 +1
 Cl    -0.66078822 +1   -5.7903826 +1    5.4228522 +1
 As    -2.64054249 +1    2.4292423 +1    5.7068283 +1
 Tv     9.35364589 +1   -0.9939217 +1   -4.1310239 +1 
 Tv     3.73140984 +1    1.7602225 +1    7.7900014 +1 
 Tv     0.32307885 +1   11.9935922 +1   -3.0476224 +1