Time stamp: Sun Jul 12 08:52:02 2020 Cubic arsenic(iii) oxide (As2O3)

1146 Cubic arsenic(iii) oxide (As2O3)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.07  11.07  11.07  90.00  90.00  90.00   1358.04  3.871         -310.0 calc'd using PM7
                                       PM7:     9.68   9.73   9.69  89.75  89.92  89.41    911.77  5.765         -358.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    11.61  11.09  12.05  97.82  93.51  92.48   1532.72  3.429         -285.0 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 18:22:25 Feb 24 2020 @ 02:50:37 ARC file May 23 2020 @ 09:19:23
  X-Ray data set:
 Z=8 1SCF MERS=(1,1,1) GNORM=4
 Cubic arsenic(iii) oxide (As2O3)

 As     0.00000000 +1    0.0000000 +1    0.0000000 +1
 As    -5.97654006 +1   -3.4369623 +1   -2.0287337 +1
 As    -6.80680137 +1    1.0950802 +1   -2.0287337 +1
 As   -10.20969451 +1   -1.8703956 +1   -1.1040286 +1
 As     2.38040250 +1    0.4360851 +1    2.1287248 +1
 As     2.96118407 +1   -1.0958537 +1   -0.6468410 +1
 As     2.38039205 +1    2.0744128 +1   -0.6468457 +1
 As    -5.39575852 +1   -4.9689011 +1   -4.8042996 +1
 As    -7.38759397 +1    0.2849357 +1    4.7146342 +1
 As   -12.59009035 +1   -3.9448160 +1   -0.4571876 +1
 As    -4.42640596 +1    3.1694988 +1   -2.6755756 +1
 As    -3.40288633 +1   -4.6038089 +1    3.7002715 +1
 As    -2.82210454 +1   -6.1357475 +1    0.9247056 +1
 As    -3.40289267 +1   -2.9654733 +1    0.9247057 +1
 As    -5.78328862 +1   -5.0398939 +1    1.5715470 +1
 As    -6.80680789 +1    2.7334159 +1   -4.8042996 +1
 As   -13.17088238 +1   -0.7745495 +1   -0.4571923 +1
 As    -6.80680198 +1   -2.8853273 +1    4.7146389 +1
 As    -3.01535735 +1   -4.5328142 +1   -2.6755750 +1
 As    -4.81393552 +1    3.0985040 +1    3.7002714 +1
 As    -4.23315381 +1    1.5665653 +1    0.9247055 +1
 As    -4.81394174 +1    4.7368395 +1    0.9247055 +1
 As    -7.19433779 +1    2.6624189 +1    1.5715469 +1
 As   -12.59009690 +1   -2.3064806 +1   -3.2327533 +1
 As    -7.38758995 +1    4.2653526 +1   -2.0287346 +1
 As    -5.39575322 +1   -6.6072350 +1   -2.0287339 +1
 As    -4.42640672 +1   -0.8109089 +1    4.0677973 +1
 As    -3.40288564 +1   -0.6234017 +1   -3.0431013 +1
 As    -2.82210401 +1   -2.1553405 +1   -5.8186671 +1
 As    -3.40289589 +1    1.0149264 +1   -5.8186716 +1
 As    -5.78328787 +1   -1.0594866 +1   -5.1718260 +1
  O     0.68874951 +1    1.5002131 +1   -0.6839002 +1
  O     3.17223165 +1   -0.7928888 +1    1.1014123 +1
  O     3.17223157 +1    0.5811469 +1   -1.2263971 +1
  O     0.68874902 +1    0.1261775 +1    1.6439090 +1
  O     1.17584257 +1   -1.1586232 +1   -0.6839001 +1
  O     2.68513797 +1    1.8659476 +1    1.1014120 +1
  O    -5.60225953 +1    0.3477126 +1    4.7516881 +1
  O    -5.70050609 +1   -6.3987636 +1   -3.7769968 +1
  O    -5.11516598 +1   -2.3111233 +1    4.7516881 +1
  O    -7.59864829 +1    3.9623856 +1   -3.7769975 +1
  O    -7.59864800 +1   -1.3920571 +1    5.2941851 +1
  O    -3.70411690 +1   -4.6589934 +1   -4.3194936 +1
  O    -5.09453913 +1   -3.5396804 +1    0.8876465 +1
  O    -2.61105699 +1   -5.8327825 +1    2.6729590 +1
  O    -2.61105730 +1   -4.4587470 +1    0.3451500 +1
  O    -5.09453954 +1   -4.9137163 +1    3.2154560 +1
  O    -4.60744571 +1   -6.1985168 +1    0.8876470 +1
  O    -3.09815054 +1   -3.1739461 +1    2.6729590 +1
  O    -4.19121103 +1   -3.3741924 +1   -1.9916837 +1
  O    -7.11155466 +1   -2.6768559 +1    2.9663760 +1
  O    -3.70411696 +1   -6.0330289 +1   -1.9916837 +1
  O   -13.38193632 +1   -1.0775080 +1   -2.2054500 +1
  O    -6.18759941 +1   -5.1139625 +1   -1.4491868 +1
  O    -5.11516633 +1   -0.9370882 +1    2.4238788 +1
  O    -6.50558833 +1    4.1626315 +1    0.8876468 +1
  O    -4.02210601 +1    1.8695298 +1    2.6729589 +1
  O    -4.02210634 +1    3.2435651 +1    0.3451498 +1
  O    -6.50558867 +1    2.7885963 +1    3.2154559 +1
  O    -6.01849451 +1    1.5037951 +1    0.8876464 +1
  O    -4.50919971 +1    4.5283662 +1    2.6729588 +1
  O    -5.60225915 +1    4.3281201 +1   -1.9916844 +1
  O   -12.89484271 +1   -3.7363449 +1   -2.2054506 +1
  O    -5.11516586 +1    1.6692834 +1   -1.9916843 +1
  O    -7.59864813 +1   -0.0180232 +1    2.9663765 +1
  O    -7.59864796 +1    2.5883500 +1   -1.4491875 +1
  O   -10.89845345 +1   -1.9965748 +1   -2.7479470 +1
  O    -5.09453849 +1    0.4407261 +1   -5.8557259 +1
  O    -2.61105610 +1   -1.8523758 +1   -4.0704138 +1
  O    -2.61105604 +1   -0.4783405 +1   -6.3982234 +1
  O    -5.09453835 +1   -0.9333091 +1   -3.5279161 +1
  O    -4.60744500 +1   -2.2181097 +1   -5.8557260 +1
  O    -3.09814985 +1    0.8064610 +1   -4.0704139 +1
  O   -11.38554795 +1   -0.7117739 +1   -0.4201377 +1
  O    -7.11155395 +1    1.3035510 +1   -3.7769959 +1
  O   -10.89845404 +1   -3.3706101 +1   -0.4201377 +1
  O    -6.18759834 +1   -3.7399286 +1   -3.7769960 +1
  O   -13.38193615 +1   -2.4515435 +1    0.1223594 +1
  O    -5.11516539 +1    3.0433191 +1   -4.3194942 +1
 As    -6.80680755 +1   -1.2469935 +1    1.9390738 +1
 Tv     7.19433788 +1    1.3179885 +1   -8.3149190 +1 
 Tv     4.37223886 +1    8.7618015 +1    5.1718263 +1 
 Tv     7.19433732 +1   -6.6428277 +1    5.1718265 +1 
 

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4 Z=8
 Cubic arsenic(iii) oxide (As2O3)
 h=-314 hr=guess
 As    -0.95960829 +1   -0.2369015 +1    0.0612304 +1
 As    -6.04294098 +1   -2.9137034 +1   -1.5842566 +1
 As    -6.53760499 +1    0.4998071 +1   -1.6726579 +1
 As    -9.24469710 +1   -1.6350897 +1   -1.1642029 +1
 As     1.69888804 +1    0.3020497 +1    2.1168681 +1
 As     2.15190925 +1   -1.2782531 +1   -0.8596318 +1
 As     1.44251670 +1    2.0485594 +1   -0.7905139 +1
 As    -5.59990135 +1   -4.5019804 +1   -4.5552535 +1
 As    -7.28046042 +1    0.3475306 +1    4.2944333 +1
 As   -11.64474917 +1   -3.9222545 +1   -0.3126752 +1
 As    -4.14390533 +1    2.7865444 +1   -2.5161831 +1
 As    -3.40090482 +1   -4.1208934 +1    3.4704411 +1
 As    -2.95192302 +1   -5.7061478 +1    0.4945804 +1
 As    -3.66774361 +1   -2.3708865 +1    0.5708958 +1
 As    -6.06031078 +1   -4.6599292 +1    1.4129974 +1
 As    -6.80381956 +1    2.2504283 +1   -4.5730986 +1
 As   -12.35784950 +1   -0.5957012 +1   -0.2437762 +1
 As    -6.56602450 +1   -2.9837791 +1    4.2214648 +1
 As    -2.93632650 +1   -3.9639061 +1   -2.5020596 +1
 As    -4.60322764 +1    2.6280343 +1    3.4519526 +1
 As    -4.16225524 +1    1.0390133 +1    0.4808935 +1
 As    -4.87141199 +1    4.3749499 +1    0.5474466 +1
 As    -7.26765690 +1    2.0908466 +1    1.3995701 +1
 As   -11.90179538 +1   -2.1756709 +1   -3.2195606 +1
 As    -7.25335375 +1    3.8343621 +1   -1.5973238 +1
 As    -5.33178865 +1   -6.2489778 +1   -1.6503096 +1
 As    -4.16439798 +1   -0.6940451 +1    3.3791892 +1
 As    -3.37525260 +1   -0.6383768 +1   -2.4227847 +1
 As    -2.92236105 +1   -2.2202353 +1   -5.3959724 +1
 As    -3.63913880 +1    1.1114101 +1   -5.3236090 +1
 As    -6.03812148 +1   -1.1795022 +1   -4.4817368 +1
  O    -0.29577655 +1    1.2554243 +1   -0.8866565 +1
  O     2.22248268 +1   -1.1514005 +1    1.0047711 +1
  O     2.53769785 +1    0.5538242 +1   -1.1939868 +1
  O    -0.12675581 +1    0.1082017 +1    1.7467917 +1
  O     0.25961171 +1   -1.3563894 +1   -0.8756153 +1
  O     1.84529892 +1    1.8509617 +1    1.0342942 +1
  O    -5.38938161 +1    0.4145900 +1    4.3176758 +1
  O    -5.75762947 +1   -6.0557561 +1   -3.4791613 +1
  O    -4.82928356 +1   -2.1845600 +1    4.3305188 +1
  O    -7.33419133 +1    3.7100162 +1   -3.4692045 +1
  O    -7.65430998 +1   -1.4865585 +1    4.6307604 +1
  O    -3.78096141 +1   -4.2977543 +1   -4.1800105 +1
  O    -5.39802949 +1   -3.1709581 +1    0.4598390 +1
  O    -2.87303819 +1   -5.5796035 +1    2.3649906 +1
  O    -2.58615990 +1   -3.8670007 +1    0.1611620 +1
  O    -5.22058691 +1   -4.3076221 +1    3.0873757 +1
  O    -4.84092871 +1   -5.7745024 +1    0.4820404 +1
  O    -3.24223338 +1   -2.5565409 +1    2.4007901 +1
  O    -4.15834446 +1   -2.8519539 +1   -1.5762646 +1
  O    -6.97670476 +1   -2.7869826 +1    2.3937895 +1
  O    -3.59337397 +1   -5.4554166 +1   -1.5455688 +1
  O   -12.42945219 +1   -0.7204664 +1   -2.1094807 +1
  O    -6.41436399 +1   -4.7475664 +1   -1.2451817 +1
  O    -5.00288499 +1   -1.0397346 +1    1.6975976 +1
  O    -6.60781924 +1    3.5805958 +1    0.4436577 +1
  O    -4.07427382 +1    1.1648713 +1    2.3517912 +1
  O    -3.78969389 +1    2.8724649 +1    0.1432978 +1
  O    -6.42135986 +1    2.4229263 +1    3.0774645 +1
  O    -6.04826450 +1    0.9734374 +1    0.4726282 +1
  O    -4.44308245 +1    4.1833419 +1    2.3766478 +1
  O    -5.36558764 +1    3.8992910 +1   -1.5877708 +1
  O   -12.04449563 +1   -3.7229877 +1   -2.1362886 +1
  O    -4.80585654 +1    1.2967951 +1   -1.5610352 +1
  O    -7.36261144 +1    0.2185797 +1    2.4274376 +1
  O    -7.62022642 +1    1.9963595 +1   -1.2614933 +1
  O   -10.07570976 +1   -1.9793348 +1   -2.8506646 +1
  O    -5.37435463 +1    0.3104263 +1   -5.4318815 +1
  O    -2.84086855 +1   -2.0917805 +1   -3.5293736 +1
  O    -2.55166775 +1   -0.3860138 +1   -5.7322778 +1
  O    -5.20004583 +1   -0.8333772 +1   -2.8012913 +1
  O    -4.81404447 +1   -2.2905939 +1   -5.4215102 +1
  O    -3.22842670 +1    0.9182087 +1   -3.4941976 +1
  O   -10.46749984 +1   -0.5199910 +1   -0.2293614 +1
  O    -6.96081804 +1    0.6900116 +1   -3.5006235 +1
  O    -9.90460076 +1   -3.1308925 +1   -0.2165812 +1
  O    -6.13047475 +1   -3.0385165 +1   -3.4554589 +1
  O   -12.74097875 +1   -2.4279382 +1    0.0928116 +1
  O    -4.98350406 +1    2.4372174 +1   -4.1928909 +1
 As    -6.82854436 +1   -1.2334116 +1    1.3203134 +1
 Tv     6.33867416 +1    1.1713630 +1   -7.2155469 +1 
 Tv     3.88281411 +1    7.6869652 +1    4.5233485 +1 
 Tv     6.27991778 +1   -5.8003490 +1    4.5580619 +1 
 

  Optimized PM6_D3H4 data set:
 Z=8 MERS=(1,1,1) GNORM=4 PM6-D3H4 THREADS=1
 Cubic arsenic(iii) oxide (As2O3) (PM6-D3H4)

 As     0.03205787 +1   -0.1838895 +1    0.1597908 +1
 As    -5.87402335 +1   -3.6756627 +1   -2.0357811 +1
 As    -7.28812420 +1    1.4441725 +1   -2.3092652 +1
 As   -10.23121824 +1   -1.6870042 +1   -1.2609770 +1
 As     2.40023041 +1    0.2888872 +1    2.3888700 +1
 As     3.03741790 +1   -1.3837312 +1   -0.5278055 +1
 As     2.51035085 +1    1.9213862 +1   -0.5944188 +1
 As    -5.32251883 +1   -5.3845655 +1   -4.9478374 +1
 As    -7.45772835 +1    0.2274841 +1    4.9081357 +1
 As   -12.71638310 +1   -3.7865812 +1   -0.5051140 +1
 As    -4.90687153 +1    3.6308677 +1   -2.9358405 +1
 As    -2.98126189 +1   -5.1183644 +1    4.1530755 +1
 As    -2.31844915 +1   -6.6756423 +1    1.2169717 +1
 As    -2.92874150 +1   -3.3188724 +1    1.2129245 +1
 As    -5.30516945 +1   -5.4961171 +1    1.8413389 +1
 As    -7.22148402 +1    3.2448469 +1   -5.2443149 +1
 As   -13.23276137 +1   -0.4904489 +1   -0.5761317 +1
 As    -6.93052935 +1   -2.9448320 +1    4.8692557 +1
 As    -2.90906740 +1   -4.9021197 +1   -2.7277496 +1
 As    -4.87796517 +1    3.5265199 +1    3.8396669 +1
 As    -4.34808743 +1    1.8020379 +1    0.9378939 +1
 As    -4.85041572 +1    5.1430666 +1    0.9024065 +1
 As    -7.30427139 +1    3.0337780 +1    1.6278922 +1
 As   -12.60472820 +1   -2.1622690 +1   -3.4923107 +1
 As    -7.89266221 +1    4.8171957 +1   -2.3202476 +1
 As    -5.35801859 +1   -7.0203438 +1   -2.0223259 +1
 As    -4.42830193 +1   -0.9144363 +1    4.4276002 +1
 As    -3.61587042 +1   -0.6156070 +1   -3.2232314 +1
 As    -2.75992081 +1   -2.1152624 +1   -6.0058340 +1
 As    -3.26612595 +1    1.0611574 +1   -5.9934512 +1
 As    -5.78649083 +1   -0.9551967 +1   -5.5353236 +1
  O     0.86693061 +1    1.2586296 +1   -0.4848620 +1
  O     3.26119938 +1   -1.0925080 +1    1.3524078 +1
  O     3.34540149 +1    0.3412698 +1   -1.3142727 +1
  O     0.73946185 +1   -0.0373605 +1    1.8167888 +1
  O     1.22271177 +1   -1.3754269 +1   -0.5119234 +1
  O     2.74442799 +1    1.8220272 +1    1.3000614 +1
  O    -5.64331725 +1    0.2752612 +1    5.0324795 +1
  O    -5.69296405 +1   -6.9233267 +1   -3.9061374 +1
  O    -5.19290683 +1   -2.4471476 +1    4.9975642 +1
  O    -8.07093977 +1    4.5982287 +1   -4.2068536 +1
  O    -7.73634159 +1   -1.4664835 +1    5.5132046 +1
  O    -3.64252162 +1   -5.0501752 +1   -4.3665750 +1
  O    -4.62348224 +1   -3.9680690 +1    1.2246650 +1
  O    -2.14152868 +1   -6.4679234 +1    3.1083606 +1
  O    -2.12812839 +1   -4.9189416 +1    0.5581906 +1
  O    -4.65303247 +1   -5.3926281 +1    3.4998286 +1
  O    -4.14484709 +1   -6.6750298 +1    1.1794279 +1
  O    -2.70911618 +1   -3.5895633 +1    3.0937813 +1
  O    -4.05141895 +1   -3.6733189 +1   -2.0677720 +1
  O    -7.05910489 +1   -2.7021957 +1    3.0926357 +1
  O    -3.65481143 +1   -6.4079357 +1   -2.0664529 +1
  O   -13.46299010 +1   -0.7735969 +1   -2.4558660 +1
  O    -6.12630545 +1   -5.4294720 +1   -1.3416666 +1
  O    -4.89191911 +1   -0.9378017 +1    2.6754187 +1
  O    -6.54551658 +1    4.5304513 +1    0.9517994 +1
  O    -4.05378501 +1    2.1999647 +1    2.7626124 +1
  O    -4.08767405 +1    3.5441668 +1    0.2303558 +1
  O    -6.56119858 +1    3.1989075 +1    3.2571232 +1
  O    -6.16955475 +1    1.7918971 +1    0.9663303 +1
  O    -4.50868170 +1    5.0659070 +1    2.7825491 +1
  O    -6.06462921 +1    4.8219925 +1   -2.2831255 +1
  O   -12.95633150 +1   -3.6862176 +1   -2.4047978 +1
  O    -5.60188068 +1    2.1171556 +1   -2.3197062 +1
  O    -7.54136494 +1   -0.0671340 +1    3.1321817 +1
  O    -8.08390099 +1    3.0590262 +1   -1.6663313 +1
  O   -10.94955884 +1   -1.8424852 +1   -2.9158102 +1
  O    -5.00700556 +1    0.5710410 +1   -6.1071148 +1
  O    -2.69430439 +1   -1.8054300 +1   -4.2300432 +1
  O    -2.46525430 +1   -0.4358545 +1   -6.6133541 +1
  O    -5.31996330 +1   -0.9114060 +1   -3.7727875 +1
  O    -4.56863020 +1   -2.1583577 +1   -6.1330353 +1
  O    -3.14330926 +1    0.8327541 +1   -4.2000806 +1
  O   -11.43601722 +1   -0.4865345 +1   -0.5885301 +1
  O    -7.50334920 +1    1.7229602 +1   -4.1877119 +1
  O   -11.07314399 +1   -3.1185403 +1   -0.6124138 +1
  O    -6.15720180 +1   -4.0742734 +1   -3.8824705 +1
  O   -13.55523946 +1   -2.2030986 +1    0.2168249 +1
  O    -5.54332393 +1    3.5095993 +1   -4.5956932 +1
 As    -6.60318658 +1   -1.2368189 +1    2.1110207 +1
 Tv     7.49596094 +1    1.4815376 +1   -8.7437143 +1 
 Tv     3.40489653 +1    9.2277406 +1    5.1202700 +1 
 Tv     7.13825950 +1   -7.8098653 +1    5.7755018 +1