Time stamp: Sun Jul 12 08:52:02 2020 Arsenic(iii) bromide (AsBr3)

1235 Arsenic(iii) bromide (AsBr3)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    12.07  10.15   4.31  90.00  90.00  90.00    528.02  3.958          -53.9 calc'd using PM7
                                       PM7:    11.76   9.60   4.03  89.22  89.42  90.08    455.20  4.591          -58.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    11.05   8.87   4.30  89.81  89.78  89.81    420.99  4.964          -55.9 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 14:13:15 Feb 21 2020 @ 15:44:17 ARC file May 22 2020 @ 21:42:08
  X-Ray data set:
 1SCF MERS=(1,1,2) GNORM=4
 Arsenic(iii) bromide (AsBr3)

 As     0.00000000 +1    0.0000000 +1    0.0000000 +1
 As    -3.73111676 +1    0.7162446 +1   -3.4691835 +1
 As    -6.74857908 +1   -5.5540257 +1   -1.3277120 +1
 As    -2.80473976 +1   -4.6209398 +1    1.8416654 +1
 Br    -4.64869650 +1   -0.9462799 +1   -2.2454182 +1
 Br     1.02502851 +1    1.6655594 +1   -1.1308253 +1
 Br    -2.37946209 +1   -6.7754366 +1    1.3117368 +1
 Br    -7.28130609 +1   -3.4025646 +1   -0.8907235 +1
 Br    -0.69635441 +1   -1.3645263 +1   -1.7420018 +1
 Br    -5.59819812 +1    2.0083457 +1   -3.9444615 +1
 Br    -6.33180392 +1   -6.3571903 +1    0.8083199 +1
 Br    -0.65807885 +1   -3.7453500 +1    1.9229128 +1
 Br     1.94899291 +1   -1.2776519 +1    0.6128894 +1
 Br    -2.88642479 +1    2.0728259 +1   -1.6656359 +1
 Br    -8.97715103 +1   -6.4440646 +1   -1.5465704 +1
 Br    -3.36985256 +1   -3.8098303 +1   -0.3559128 +1
 As     2.76776013 +1   -0.9330855 +1   -3.1693779 +1
 As    -0.96335663 +1   -0.2168409 +1   -6.6385614 +1
 As    -3.98081895 +1   -6.4871113 +1   -4.4970899 +1
 As    -0.03697963 +1   -5.5540253 +1   -1.3277125 +1
 Br    -1.88093637 +1   -1.8793654 +1   -5.4147961 +1
 Br     3.79278864 +1    0.7324738 +1   -4.3002033 +1
 Br     0.38829804 +1   -7.7085221 +1   -1.8576411 +1
 Br    -4.51354596 +1   -4.3356502 +1   -4.0601014 +1
 Br     2.07140572 +1   -2.2976119 +1   -4.9113797 +1
 Br    -2.83043799 +1    1.0752602 +1   -7.1138394 +1
 Br    -3.56404379 +1   -7.2902758 +1   -2.3610580 +1
 Br     2.10968128 +1   -4.6784355 +1   -1.2464652 +1
 Br     4.71675304 +1   -2.2107374 +1   -2.5564885 +1
 Br    -0.11866466 +1    1.1397403 +1   -4.8350138 +1
 Br    -6.20939089 +1   -7.3771501 +1   -4.7159483 +1
 Br    -0.60209243 +1   -4.7429158 +1   -3.5252908 +1
 Tv     1.51945010 +1   11.7809278 +1   -2.1414715 +1 
 Tv     7.67495663 +1    0.2168409 +1    6.6385614 +1 
 Tv     5.53552027 +1   -1.8661711 +1   -6.3387559 +1 
 

  Optimized PM7 data set:
 MERS=(1,1,2) GNORM=4
 Arsenic(iii) bromide (AsBr3)
 h=-47 hr=scribd
 As    -0.06446819 +1   -0.1906952 +1   -0.1360736 +1
 As    -3.60638749 +1    0.7132499 +1   -3.4639102 +1
 As    -6.58589050 +1   -5.6151047 +1   -1.4043080 +1
 As    -2.78530235 +1   -4.5099681 +1    1.5360521 +1
 Br    -4.56508857 +1   -1.1056558 +1   -2.4023868 +1
 Br     0.81653181 +1    1.6256470 +1   -1.2674657 +1
 Br    -2.40356877 +1   -6.7698354 +1    1.2259949 +1
 Br    -6.92616950 +1   -3.3527017 +1   -1.0740154 +1
 Br    -0.86949474 +1   -1.5343768 +1   -1.8638867 +1
 Br    -5.47073028 +1    1.9958736 +1   -4.0452588 +1
 Br    -6.10118137 +1   -6.3981419 +1    0.7386876 +1
 Br    -0.62160848 +1   -3.6471861 +1    1.7144893 +1
 Br     1.90587208 +1   -1.3042376 +1    0.4341895 +1
 Br    -2.79916744 +1    1.8760161 +1   -1.6194869 +1
 Br    -8.79904359 +1   -6.3068695 +1   -1.6598644 +1
 Br    -3.35682201 +1   -3.8973438 +1   -0.6339727 +1
 As     2.58107337 +1   -1.0561156 +1   -3.0318902 +1
 As    -0.94810490 +1   -0.1469300 +1   -6.3694821 +1
 As    -3.92956310 +1   -6.4658921 +1   -4.3161372 +1
 As    -0.13011473 +1   -5.3591273 +1   -1.3627531 +1
 Br    -1.88432378 +1   -1.9658899 +1   -5.2887127 +1
 Br     3.47298306 +1    0.7708873 +1   -4.1371371 +1
 Br     0.27587392 +1   -7.6116034 +1   -1.6645710 +1
 Br    -4.24432437 +1   -4.2086536 +1   -3.9567811 +1
 Br     1.79037947 +1   -2.3795318 +1   -4.7759867 +1
 Br    -2.81780108 +1    1.1318835 +1   -6.9320403 +1
 Br    -3.42465400 +1   -7.2664212 +1   -2.1847514 +1
 Br     2.03123878 +1   -4.4889648 +1   -1.1865849 +1
 Br     4.55097628 +1   -2.1696405 +1   -2.4695536 +1
 Br    -0.13076002 +1    1.0245244 +1   -4.5352709 +1
 Br    -6.14824720 +1   -7.1433365 +1   -4.5419056 +1
 Br    -0.68876757 +1   -4.7500871 +1   -3.5375576 +1
 Tv     1.55751033 +1   11.4585067 +1   -2.1235553 +1 
 Tv     7.18207789 +1    0.1903957 +1    6.3709796 +1 
 Tv     5.33570800 +1   -1.7166187 +1   -5.7990088 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,2) GNORM=4 PM6-D3H4 THREADS=1
 Arsenic(iii) bromide (AsBr3) (PM6-D3H4)

 As    -0.36671848 +1   -0.4804943 +1   -0.3587211 +1
 As    -3.87204193 +1    0.6381414 +1   -3.1695746 +1
 As    -6.63884335 +1   -5.4335866 +1   -1.1785318 +1
 As    -2.86562180 +1   -4.4737944 +1    1.3573140 +1
 Br    -4.76627330 +1   -1.3762993 +1   -2.2207003 +1
 Br     0.54509247 +1    1.5368095 +1   -1.2766212 +1
 Br    -2.54422747 +1   -6.8285467 +1    1.0420022 +1
 Br    -6.96333716 +1   -3.0736947 +1   -0.8723510 +1
 Br    -0.93226677 +1   -1.6199110 +1   -2.3139863 +1
 Br    -5.83465863 +1    1.7671780 +1   -3.7387140 +1
 Br    -6.30336152 +1   -6.1217375 +1    1.0255005 +1
 Br    -0.67012417 +1   -3.7761846 +1    1.7009586 +1
 Br     1.55541734 +1   -1.5764082 +1    0.3730434 +1
 Br    -3.13116437 +1    1.7879122 +1   -1.2831743 +1
 Br    -8.80608444 +1   -6.1637093 +1   -1.6360050 +1
 Br    -3.32783694 +1   -3.7597130 +1   -0.8153675 +1
 As     2.62802966 +1   -1.2849574 +1   -3.3213387 +1
 As    -0.86451160 +1   -0.1641953 +1   -6.1334014 +1
 As    -3.62531475 +1   -6.2307606 +1   -4.1317468 +1
 As     0.13146392 +1   -5.2683240 +1   -1.6141547 +1
 Br    -1.77069935 +1   -2.1765198 +1   -5.1870334 +1
 Br     3.53605538 +1    0.7342546 +1   -4.2444451 +1
 Br     0.45005161 +1   -7.6266802 +1   -1.9174279 +1
 Br    -3.97264616 +1   -3.8719484 +1   -3.8427530 +1
 Br     2.05355681 +1   -2.4255821 +1   -5.2672358 +1
 Br    -2.81840840 +1    0.9647105 +1   -6.7324038 +1
 Br    -3.31183000 +1   -6.9109099 +1   -1.9238658 +1
 Br     2.33626083 +1   -4.5848287 +1   -1.2892982 +1
 Br     4.54829733 +1   -2.3856998 +1   -2.5857228 +1
 Br    -0.14494915 +1    0.9926333 +1   -4.2391913 +1
 Br    -5.78011042 +1   -6.9740049 +1   -4.6134072 +1
 Br    -0.33539917 +1   -4.5772008 +1   -3.7925633 +1
 Tv     1.45802673 +1   10.8469894 +1   -1.5079156 +1 
 Tv     6.25954208 +1    0.0620346 +1    6.2837017 +1 
 Tv     6.00849583 +1   -1.5991059 +1   -5.9305185 +1