Time stamp: Thu Mar 11 08:55:57 2021 Mercury(i) chloride (Hg2Cl2) (ICSD 65441)

2299 Mercury(i) chloride (Hg2Cl2) (ICSD 65441)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    10.90   4.48   4.48  90.00  90.00  90.00    218.83  7.165          -38.3 calc'd using PM7
                                       PM7:    10.91   4.32   4.31  89.85  90.09  90.00    203.07  7.721          -39.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    18.86   4.13   4.90  82.30  89.20  94.84    376.60  4.163          -79.8 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 06:30:52 Feb 24 2021 @ 07:47:35 ARC file Feb 25 2021 @ 20:04:02 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,2,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
 H=-63.4 hr=crc
 Hg     0.01676329 +1    0.0438546 +1   -0.0121159 +1
 Hg    -2.60949597 +1    0.0427634 +1   -0.0133064 +1
 Hg    -5.43831157 +1   -3.0141284 +1   -0.0152226 +1
 Hg     2.84469705 +1   -3.0156410 +1   -0.0139413 +1
 Cl     2.40499930 +1    0.0405205 +1   -0.0133475 +1
 Cl    -4.99830247 +1    0.0419696 +1   -0.0143347 +1
 Cl    -3.04857765 +1   -3.0130949 +1   -0.0130005 +1
 Cl     0.45522222 +1   -3.0153570 +1   -0.0113518 +1
 Hg     0.01656883 +1    3.1148406 +1    3.0592366 +1
 Hg    -2.61002298 +1    3.1153967 +1    3.0556298 +1
 Hg    -5.43821166 +1    0.0579975 +1    3.0317971 +1
 Hg     2.84433544 +1    0.0568481 +1    3.0314984 +1
 Cl     2.40564884 +1    3.1109055 +1    3.0550097 +1
 Cl    -5.00063530 +1    3.1123147 +1    3.0533169 +1
 Cl    -3.04830864 +1    0.0580103 +1    3.0345776 +1
 Cl     0.45476010 +1    0.0572483 +1    3.0343996 +1
 Hg     0.01674424 +1    3.1172450 +1   -3.0314584 +1
 Hg    -2.61006905 +1    3.1181533 +1   -3.0321081 +1
 Hg    -5.43853749 +1    0.0580933 +1   -3.0604401 +1
 Hg     2.84385758 +1    0.0568943 +1   -3.0598807 +1
 Cl     2.40551955 +1    3.1116158 +1   -3.0331361 +1
 Cl    -4.99942004 +1    3.1131209 +1   -3.0335400 +1
 Cl    -3.04767490 +1    0.0607164 +1   -3.0588674 +1
 Cl     0.45314831 +1    0.0599560 +1   -3.0604249 +1
 Hg     0.01601436 +1    6.1597940 +1    0.0124382 +1
 Hg    -2.61181829 +1    6.1596557 +1    0.0119247 +1
 Hg    -5.43864770 +1    3.1033156 +1    0.0115911 +1
 Hg     2.84339634 +1    3.1029229 +1    0.0131691 +1
 Cl     2.40724018 +1    6.1525389 +1    0.0104383 +1
 Cl    -5.00246837 +1    6.1543585 +1    0.0107970 +1
 Cl    -3.04775212 +1    3.1038908 +1    0.0134271 +1
 Cl     0.45274555 +1    3.1026849 +1    0.0152851 +1
 Tv    10.91000188 +1   -0.0020970 +1    0.0005108 +1 
 Tv     0.00044969 +1    6.1046591 +1    6.1122001 +1 
 Tv    -0.01222298 +1    6.1140393 +1   -6.0746406 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,2) Z=2 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Mercury(i) chloride (Hg2Cl2) (ICSD 65441) (PM6-D3H4)
 H=-63.4 hr=crc
 Hg     2.49647772 +1    0.0323152 +1    0.4272728 +1
 Hg     1.22385318 +1   -0.3739179 +1   -1.3089935 +1
 Hg    -5.42879045 +1   -3.3243091 +1   -0.2060718 +1
 Hg     5.80608781 +1   -3.4787987 +1    1.3225638 +1
 Cl     5.07415617 +1   -1.0815070 +1    1.5052935 +1
 Cl    -4.10021805 +1   -1.5344566 +1    1.1885010 +1
 Cl    -5.39019648 +1   -5.0267519 +1    1.9160823 +1
 Cl     0.11191038 +1   -4.6950739 +1    0.8721864 +1
 Hg     1.85614583 +1    3.4928234 +1    2.9267959 +1
 Hg     0.73314514 +1    2.5432864 +1    1.2981175 +1
 Hg    -5.96829324 +1   -0.0540303 +1    2.0397727 +1
 Hg     5.09669458 +1   -0.4702437 +1    3.8910832 +1
 Cl     6.45111763 +1    1.3307208 +1    5.3050107 +1
 Cl    -5.70753204 +1    2.4386268 +1    2.6390960 +1
 Cl    -5.23607682 +1   -3.1315278 +1    5.9267078 +1
 Cl     2.32466357 +1   -1.3907784 +1    3.8510233 +1
 Hg     1.90708033 +1    3.5455227 +1   -3.5946139 +1
 Hg    -5.78133803 +1    2.6336597 +1   -2.3992131 +1
 Hg   -12.31245337 +1    0.4206995 +1   -2.5115861 +1
 Hg     5.21720908 +1    0.0275888 +1   -2.6956672 +1
 Cl     7.60219708 +1    4.7578657 +1   -3.1435435 +1
 Cl    -6.52802921 +1    5.6965354 +1   -6.2537038 +1
 Cl    -6.12024522 +1    0.1612257 +1   -3.0184006 +1
 Cl     2.64451991 +1    1.1551559 +1   -3.7627153 +1
 Hg     1.45840437 +1    6.8590530 +1   -0.9775019 +1
 Hg    -6.31794191 +1    5.9057704 +1   -0.1434783 +1
 Hg   -12.97352798 +1    3.8395552 +1    0.0403456 +1
 Hg     4.70174699 +1    2.9110965 +1   -0.0256199 +1
 Cl     4.23771299 +1    7.7955922 +1   -0.9311511 +1
 Cl    -6.30470200 +1    7.5989418 +1   -2.2442111 +1
 Cl    -7.63441767 +1    4.1412871 +1   -1.5858435 +1
 Cl     0.11867676 +1    5.0615560 +1   -2.3822056 +1
 Tv    18.79554171 +1    0.0182172 +1    1.5613473 +1 
 Tv    -1.13497767 +1    6.3528251 +1    5.1615795 +1 
 Tv     0.67822548 +1    7.1951627 +1   -6.6061653 +1