1081 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         -314.5 calc'd using PM7
                                       PM7:     9.69   9.68   9.68  88.61  88.55  88.59    906.50  5.799         -355.0 calc'd using PM7
                                       PM6:    11.49  11.48  11.49  90.51  90.57  90.54   1515.98  3.467         -263.8 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  X-Ray data set:
 Z=8 1SCF MERS=(1,1,1) GNORM=4
 Cubic arsenic(iii) oxide (As2O3)

 As     0.00000000 +1   0.00000000 +1   0.00000000 +1
 As    -5.97654006 +1  -3.43696226 +1  -2.02873374 +1
 As    -6.80680137 +1   1.09508022 +1  -2.02873374 +1
 As   -10.20969451 +1  -1.87039555 +1  -1.10402862 +1
 As     2.38040250 +1   0.43608511 +1   2.12872478 +1
 As     2.96118407 +1  -1.09585373 +1  -0.64684104 +1
 As     2.38039205 +1   2.07441284 +1  -0.64684574 +1
 As    -5.39575852 +1  -4.96890108 +1  -4.80429958 +1
 As    -7.38759397 +1   0.28493567 +1   4.71463416 +1
 As   -12.59009035 +1  -3.94481603 +1  -0.45718760 +1
 As    -4.42640596 +1   3.16949879 +1  -2.67557560 +1
 As    -3.40288633 +1  -4.60380888 +1   3.70027153 +1
 As    -2.82210454 +1  -6.13574748 +1   0.92470562 +1
 As    -3.40289267 +1  -2.96547328 +1   0.92470565 +1
 As    -5.78328862 +1  -5.03989389 +1   1.57154704 +1
 As    -6.80680789 +1   2.73341591 +1  -4.80429957 +1
 As   -13.17088238 +1  -0.77454946 +1  -0.45719227 +1
 As    -6.80680198 +1  -2.88532728 +1   4.71463893 +1
 As    -3.01535735 +1  -4.53281420 +1  -2.67557495 +1
 As    -4.81393552 +1   3.09850397 +1   3.70027139 +1
 As    -4.23315381 +1   1.56656529 +1   0.92470550 +1
 As    -4.81394174 +1   4.73683952 +1   0.92470548 +1
 As    -7.19433779 +1   2.66241891 +1   1.57154689 +1
 As   -12.59009690 +1  -2.30648063 +1  -3.23275333 +1
 As    -7.38758995 +1   4.26535258 +1  -2.02873457 +1
 As    -5.39575322 +1  -6.60723499 +1  -2.02873388 +1
 As    -4.42640672 +1  -0.81090891 +1   4.06779734 +1
 As    -3.40288564 +1  -0.62340172 +1  -3.04310131 +1
 As    -2.82210401 +1  -2.15534050 +1  -5.81866715 +1
 As    -3.40289589 +1   1.01492635 +1  -5.81867163 +1
 As    -5.78328787 +1  -1.05948662 +1  -5.17182605 +1
  O     0.68874951 +1   1.50021312 +1  -0.68390021 +1
  O     3.17223165 +1  -0.79288882 +1   1.10141230 +1
  O     3.17223157 +1   0.58114689 +1  -1.22639715 +1
  O     0.68874902 +1   0.12617749 +1   1.64390903 +1
  O     1.17584257 +1  -1.15862324 +1  -0.68390006 +1
  O     2.68513797 +1   1.86594757 +1   1.10141197 +1
  O    -5.60225953 +1   0.34771265 +1   4.75168811 +1
  O    -5.70050609 +1  -6.39876364 +1  -3.77699681 +1
  O    -5.11516598 +1  -2.31112325 +1   4.75168813 +1
  O    -7.59864829 +1   3.96238562 +1  -3.77699750 +1
  O    -7.59864800 +1  -1.39205707 +1   5.29418505 +1
  O    -3.70411690 +1  -4.65899335 +1  -4.31949357 +1
  O    -5.09453913 +1  -3.53968036 +1   0.88764651 +1
  O    -2.61105699 +1  -5.83278254 +1   2.67295896 +1
  O    -2.61105730 +1  -4.45874695 +1   0.34514996 +1
  O    -5.09453954 +1  -4.91371631 +1   3.21545604 +1
  O    -4.60744571 +1  -6.19851677 +1   0.88764696 +1
  O    -3.09815054 +1  -3.17394613 +1   2.67295902 +1
  O    -4.19121103 +1  -3.37419242 +1  -1.99168367 +1
  O    -7.11155466 +1  -2.67685589 +1   2.96637598 +1
  O    -3.70411696 +1  -6.03302891 +1  -1.99168375 +1
  O   -13.38193632 +1  -1.07750803 +1  -2.20545004 +1
  O    -6.18759941 +1  -5.11396252 +1  -1.44918680 +1
  O    -5.11516633 +1  -0.93708818 +1   2.42387875 +1
  O    -6.50558833 +1   4.16263146 +1   0.88764678 +1
  O    -4.02210601 +1   1.86952983 +1   2.67295888 +1
  O    -4.02210634 +1   3.24356513 +1   0.34514982 +1
  O    -6.50558867 +1   2.78859632 +1   3.21545588 +1
  O    -6.01849451 +1   1.50379512 +1   0.88764637 +1
  O    -4.50919971 +1   4.52836622 +1   2.67295882 +1
  O    -5.60225915 +1   4.32812008 +1  -1.99168441 +1
  O   -12.89484271 +1  -3.73634487 +1  -2.20545064 +1
  O    -5.11516586 +1   1.66928343 +1  -1.99168434 +1
  O    -7.59864813 +1  -0.01802323 +1   2.96637649 +1
  O    -7.59864796 +1   2.58835001 +1  -1.44918750 +1
  O   -10.89845345 +1  -1.99657478 +1  -2.74794695 +1
  O    -5.09453849 +1   0.44072606 +1  -5.85572594 +1
  O    -2.61105610 +1  -1.85237584 +1  -4.07041381 +1
  O    -2.61105604 +1  -0.47834050 +1  -6.39822336 +1
  O    -5.09453835 +1  -0.93330908 +1  -3.52791615 +1
  O    -4.60744500 +1  -2.21810965 +1  -5.85572596 +1
  O    -3.09814985 +1   0.80646102 +1  -4.07041395 +1
  O   -11.38554795 +1  -0.71177390 +1  -0.42013769 +1
  O    -7.11155395 +1   1.30355104 +1  -3.77699595 +1
  O   -10.89845404 +1  -3.37061010 +1  -0.42013767 +1
  O    -6.18759834 +1  -3.73992859 +1  -3.77699596 +1
  O   -13.38193615 +1  -2.45154349 +1   0.12235943 +1
  O    -5.11516539 +1   3.04331914 +1  -4.31949423 +1
 As    -6.80680755 +1  -1.24699347 +1   1.93907377 +1
 Tv     7.19433788 +1   1.31798847 +1  -8.31491904 +1 
 Tv     4.37223886 +1   8.76180151 +1   5.17182632 +1 
 Tv     7.19433732 +1  -6.64282772 +1   5.17182645 +1 
 

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4 Z=8
 Cubic arsenic(iii) oxide (As2O3)
 h=-314 hr=guess
 As    -0.80291822 +1  -0.16026328 +1  -0.05565766 +1
 As    -6.07518503 +1  -2.82210898 +1  -1.64489375 +1
 As    -6.65704719 +1   0.46425755 +1  -1.66768404 +1
 As    -9.40685421 +1  -1.70993616 +1  -1.04594514 +1
 As     1.75331684 +1   0.31628233 +1   2.15586128 +1
 As     2.34242150 +1  -1.29446043 +1  -0.77763392 +1
 As     1.69496062 +1   2.04621166 +1  -0.77069730 +1
 As    -5.46002845 +1  -4.42266336 +1  -4.56347359 +1
 As    -7.26627489 +1   0.37948369 +1   4.15438393 +1
 As   -11.90693948 +1  -3.91928064 +1  -0.33192846 +1
 As    -4.09294775 +1   2.67486828 +1  -2.34848235 +1
 As    -3.51914280 +1  -4.06921508 +1   3.46427108 +1
 As    -2.94477167 +1  -5.65808045 +1   0.54041776 +1
 As    -3.55164939 +1  -2.33074592 +1   0.56431954 +1
 As    -6.11511706 +1  -4.54638121 +1   1.24433451 +1
 As    -6.68859856 +1   2.20116927 +1  -4.56677930 +1
 As   -12.54978954 +1  -0.57529929 +1  -0.32477645 +1
 As    -6.62910758 +1  -2.92928200 +1   4.13533159 +1
 As    -2.87252703 +1  -3.92234851 +1  -2.35363727 +1
 As    -4.75062703 +1   2.54972384 +1   3.45996779 +1
 As    -4.13755555 +1   0.95035817 +1   0.54091864 +1
 As    -4.80804098 +1   4.26741999 +1   0.54425481 +1
 As    -7.33653120 +1   2.05310472 +1   1.25084772 +1
 As   -11.95889512 +1  -2.18876096 +1  -3.25636957 +1
 As    -7.26468867 +1   3.79071128 +1  -1.64391413 +1
 As    -5.40017521 +1  -6.13620591 +1  -1.64747769 +1
 As    -4.08727097 +1  -0.72711650 +1   3.43256285 +1
 As    -3.51388863 +1  -0.65491072 +1  -2.32290988 +1
 As    -2.94358338 +1  -2.25303942 +1  -5.25877498 +1
 As    -3.58028459 +1   1.05824060 +1  -5.23858560 +1
 As    -6.12264742 +1  -1.14303389 +1  -4.53677259 +1
  O    -0.06125768 +1   1.40014573 +1  -0.81781471 +1
  O     2.54941967 +1  -1.03320401 +1   1.08145945 +1
  O     2.61352446 +1   0.48764343 +1  -1.35556817 +1
  O    -0.02035536 +1   0.02989434 +1   1.64552290 +1
  O     0.46635841 +1  -1.33822225 +1  -0.79974056 +1
  O     2.04471918 +1   1.84365085 +1   1.07617527 +1
  O    -5.36005756 +1   0.47381981 +1   4.17877911 +1
  O    -5.68821948 +1  -5.89684715 +1  -3.46418624 +1
  O    -4.83161918 +1  -2.30425789 +1   4.18412819 +1
  O    -7.39783579 +1   3.53078213 +1  -3.47884170 +1
  O    -7.45712192 +1  -1.37815834 +1   4.69582544 +1
  O    -3.64857051 +1  -4.09671607 +1  -4.08547572 +1
  O    -5.36530785 +1  -2.96087511 +1   0.48096688 +1
  O    -2.81273235 +1  -5.39583427 +1   2.37558853 +1
  O    -2.66147141 +1  -3.87717978 +1   0.01617438 +1
  O    -5.32814931 +1  -4.34872674 +1   2.96771225 +1
  O    -4.84768661 +1  -5.74140465 +1   0.48801818 +1
  O    -3.18378202 +1  -2.56202847 +1   2.38974420 +1
  O    -4.16044611 +1  -2.71765400 +1  -1.60264139 +1
  O    -7.00506036 +1  -2.70296399 +1   2.30968597 +1
  O    -3.61419318 +1  -5.47979072 +1  -1.57077432 +1
  O   -12.75581378 +1  -0.84338254 +1  -2.18353540 +1
  O    -6.32693003 +1  -4.59303211 +1  -1.10603152 +1
  O    -4.86007518 +1  -0.91374427 +1   1.67316022 +1
  O    -6.59584721 +1   3.61153008 +1   0.46965762 +1
  O    -3.93579814 +1   1.24765691 +1   2.37330725 +1
  O    -3.88225696 +1   2.72345612 +1   0.00102625 +1
  O    -6.56175157 +1   2.22169807 +1   2.98343477 +1
  O    -6.05190259 +1   0.84817676 +1   0.49694506 +1
  O    -4.52110502 +1   4.02363111 +1   2.36118061 +1
  O    -5.36175236 +1   3.86988510 +1  -1.59053807 +1
  O   -12.25513686 +1  -3.72513305 +1  -2.18286106 +1
  O    -4.84517344 +1   1.09050878 +1  -1.58590620 +1
  O    -7.48663695 +1   0.06838161 +1   2.31673348 +1
  O    -7.54852913 +1   2.00780361 +1  -1.12018415 +1
  O   -10.19565002 +1  -1.90136635 +1  -2.74632167 +1
  O    -5.37707976 +1   0.43411534 +1  -5.28827906 +1
  O    -2.72097707 +1  -1.94752397 +1  -3.41991160 +1
  O    -2.75090785 +1  -0.49453348 +1  -5.80269594 +1
  O    -5.34925749 +1  -0.95782051 +1  -2.77573479 +1
  O    -4.84995480 +1  -2.34484773 +1  -5.28266857 +1
  O    -3.20367182 +1   0.82262822 +1  -3.40833605 +1
  O   -10.67584136 +1  -0.53593410 +1  -0.30132662 +1
  O    -7.02658188 +1   0.69596202 +1  -3.49336105 +1
  O   -10.14893508 +1  -3.27400713 +1  -0.28441296 +1
  O    -6.27608848 +1  -3.11896235 +1  -3.47818413 +1
  O   -12.82098340 +1  -2.35993637 +1   0.25242857 +1
  O    -4.87703509 +1   2.47851861 +1  -4.07050251 +1
 As    -6.69695102 +1  -1.21778747 +1   1.21979223 +1
 Tv     6.42880232 +1   1.16685430 +1  -7.15076845 +1 
 Tv     3.96548456 +1   7.60509424 +1   4.48388278 +1 
 Tv     6.40582700 +1  -5.69268272 +1   4.49801892 +1 
 

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

 As    -0.00307334 +1   0.00119039 +1  -0.00257624 +1
 As    -5.99557697 +1  -3.41976856 +1  -2.01482844 +1
 As    -6.81776837 +1   1.07474779 +1  -2.01435120 +1
 As   -10.20668746 +1  -1.87086462 +1  -1.10119881 +1
 As     2.40143977 +1   0.43869614 +1   2.14087821 +1
 As     2.98446072 +1  -1.10587101 +1  -0.65558808 +1
 As     2.40190706 +1   2.08942252 +1  -0.65580366 +1
 As    -5.40278908 +1  -4.96813240 +1  -4.82371159 +1
 As    -7.40197402 +1   0.30158457 +1   4.72990798 +1
 As   -12.61135995 +1  -3.95993484 +1  -0.44866377 +1
 As    -4.40927999 +1   3.17678794 +1  -2.67074010 +1
 As    -3.39570744 +1  -4.60219110 +1   3.71946013 +1
 As    -2.80651889 +1  -6.15426189 +1   0.91058445 +1
 As    -3.39157034 +1  -2.94520063 +1   0.91026302 +1
 As    -5.80036302 +1  -5.04685442 +1   1.56712854 +1
 As    -6.81351339 +1   2.73217382 +1  -4.82329466 +1
 As   -13.19433615 +1  -0.76458403 +1  -0.44837443 +1
 As    -6.81086100 +1  -2.90903507 +1   4.72879696 +1
 As    -2.99730064 +1  -4.53140225 +1  -2.67017510 +1
 As    -4.80654301 +1   3.09820402 +1   3.71970031 +1
 As    -4.21454184 +1   1.54913645 +1   0.91087640 +1
 As    -4.80618490 +1   4.75710477 +1   0.90985058 +1
 As    -7.21234533 +1   2.66143611 +1   1.56637835 +1
 As   -12.61102515 +1  -2.30898017 +1  -3.24502817 +1
 As    -7.40378282 +1   4.28343338 +1  -2.01447899 +1
 As    -5.40319972 +1  -6.62753169 +1  -2.01400484 +1
 As    -4.40913771 +1  -0.80700808 +1   4.07766193 +1
 As    -3.39101499 +1  -0.62003698 +1  -3.02542244 +1
 As    -2.80784821 +1  -2.17195760 +1  -5.83366235 +1
 As    -3.39872301 +1   1.03849375 +1  -5.83329485 +1
 As    -5.80041987 +1  -1.06323404 +1  -5.18164635 +1
  O     0.67627221 +1   1.52839835 +1  -0.70349050 +1
  O     3.22681742 +1  -0.79734981 +1   1.10997113 +1
  O     3.22508700 +1   0.58856944 +1  -1.24040127 +1
  O     0.67567748 +1   0.12443076 +1   1.67377962 +1
  O     1.17184431 +1  -1.18720205 +1  -0.70502201 +1
  O     2.73887965 +1   1.88620028 +1   1.10962602 +1
  O    -5.58878426 +1   0.37186251 +1   4.79672256 +1
  O    -5.69438638 +1  -6.41581439 +1  -3.78338097 +1
  O    -5.09041700 +1  -2.33123102 +1   4.79133934 +1
  O    -7.60269487 +1   3.97997157 +1  -3.78331746 +1
  O    -7.59529466 +1  -1.39387034 +1   5.32079257 +1
  O    -3.67579451 +1  -4.67143186 +1  -4.34816360 +1
  O    -5.11984661 +1  -3.51205562 +1   0.86400621 +1
  O    -2.60756352 +1  -5.85023187 +1   2.67920006 +1
  O    -2.57173373 +1  -4.45334488 +1   0.31280520 +1
  O    -5.11585031 +1  -4.93924835 +1   3.24530500 +1
  O    -4.61998811 +1  -6.24493032 +1   0.88168073 +1
  O    -3.06811997 +1  -3.14212601 +1   2.68733810 +1
  O    -4.17904026 +1  -3.33878825 +1  -1.96712127 +1
  O    -7.14105417 +1  -2.71231854 +1   2.95193641 +1
  O    -3.67543199 +1  -6.06925874 +1  -1.98267255 +1
  O   -13.43610808 +1  -1.07291348 +1  -2.21394952 +1
  O    -6.22860778 +1  -5.12069730 +1  -1.41831786 +1
  O    -5.09187200 +1  -0.93240068 +1   2.39561095 +1
  O    -6.53402204 +1   4.19896433 +1   0.87835593 +1
  O    -3.98420684 +1   1.84779798 +1   2.68820788 +1
  O    -3.98170683 +1   3.24993024 +1   0.31377932 +1
  O    -6.53357233 +1   2.80165857 +1   3.24425696 +1
  O    -6.03107512 +1   1.46850743 +1   0.86343496 +1
  O    -4.51507578 +1   4.54545458 +1   2.67929271 +1
  O    -5.59041078 +1   4.37448810 +1  -1.98592638 +1
  O   -12.94803377 +1  -3.75696988 +1  -2.21421431 +1
  O    -5.08944057 +1   1.64170724 +1  -1.96821846 +1
  O    -7.63980055 +1   0.00020959 +1   2.95324865 +1
  O    -7.63833309 +1   2.58257405 +1  -1.41680949 +1
  O   -10.88567508 +1  -1.99369853 +1  -2.77732040 +1
  O    -5.11931779 +1   0.46097069 +1  -5.89545881 +1
  O    -2.57001508 +1  -1.87124218 +1  -4.05669224 +1
  O    -2.61435457 +1  -0.47686184 +1  -6.42511551 +1
  O    -5.11789111 +1  -0.93808766 +1  -3.49936446 +1
  O    -4.62110917 +1  -2.24216095 +1  -5.90109065 +1
  O    -3.06814081 +1   0.84100040 +1  -4.05666103 +1
  O   -11.38173634 +1  -0.68283781 +1  -0.39846513 +1
  O    -7.14115197 +1   1.27217299 +1  -3.79142817 +1
  O   -10.88585703 +1  -3.39849988 +1  -0.40104264 +1
  O    -6.22573354 +1  -3.71802000 +1  -3.79226364 +1
  O   -13.43505269 +1  -2.45930416 +1   0.13572062 +1
  O    -5.09319117 +1   3.06900977 +1  -4.34924146 +1
 As    -6.81874579 +1  -1.25042297 +1   1.92147556 +1
 Tv     7.39864918 +1   1.36579462 +1  -8.68578536 +1 
 Tv     4.47116440 +1   9.10713732 +1   5.38277503 +1 
 Tv     7.41079883 +1  -6.94229857 +1   5.37256422 +1