SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:48:12 2021
No. of days remaining = 364
Empirical Formula: Tl18 Al18 F72 = 108 atoms
RELSCF=50 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium tetrafluoroaluminate (TlAlF4)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -7671.20850 KCAL/MOL = -32096.33636 KJ/MOL
H.o.F. per unit cell = -426.17825 KCAL, for 18 unit cells, unit cell = Tl1 Al1 F4
TOTAL ENERGY = -35945.10234 EV
ELECTRONIC ENERGY = -67118350.07814 EV
CORE-CORE REPULSION = 67082404.97580 EV
VOLUME OF UNIT CELL = 91.554 CUBIC ANGSTROMS
DENSITY = 5.574 GRAMS/CC
A = 6.858 ANGSTROMS
B = 3.654 ANGSTROMS
C = 3.654 ANGSTROMS
ALPHA = 89.998 DEGREES
BETA = 90.001 DEGREES
GAMMA = 90.005 DEGREES
VOLUME OF CLUSTER = 1647.97399 ANGSTROMS**3 = 992.432 CM**3/MOLE
GRADIENT NORM = 4.47641 = 0.43074 PER ATOM
NO. OF FILLED LEVELS = 306
IONIZATION POTENTIAL = 11.010127 EV
HOMO LUMO ENERGIES (EV) = -11.010 0.135
MOLECULAR WEIGHT = 5532.2125
Pressure required to constrain translation vectors
Tv( 109) Pressure: -0.01 GPa
Tv( 110) Pressure: 0.02 GPa
Tv( 111) Pressure: 0.04 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 13 MINUTES AND 46.392 SECONDS
COMPUTATION TIME = 13 MINUTES AND 32.374 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=50 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium tetrafluoroaluminate (TlAlF4)
Tl -0.01308676 +1 -0.00216893 +1 -0.00182370 +1
Al -3.43419086 +1 -1.83520846 +1 1.82837399 +1
F -3.44631635 +1 -1.83535877 +1 0.00268898 +1
F -1.67345461 +1 -1.82884722 +1 1.81686728 +1
F -5.19542302 +1 -1.83609779 +1 1.83649822 +1
F -3.43778170 +1 -0.00869683 +1 1.83274593 +1
Tl 6.84308892 +1 0.01536081 +1 -0.02011601 +1
Al 3.42542640 +1 -1.82203135 +1 1.81657068 +1
F 3.41625130 +1 -1.82590143 +1 -0.00875000 +1
F 5.18656170 +1 -1.81492762 +1 1.80694428 +1
F 1.66476516 +1 -1.82719926 +1 1.82259277 +1
F 3.41730384 +1 0.00386615 +1 1.81901600 +1
Tl -0.02106163 +1 3.64877540 +1 -0.00012011 +1
Al -3.44177829 +1 1.81741580 +1 1.83015249 +1
F -3.45256271 +1 1.81528619 +1 0.00419088 +1
F -1.68040797 +1 1.82010568 +1 1.81912257 +1
F -5.20343471 +1 1.81424188 +1 1.83710943 +1
F -3.44364777 +1 3.64303925 +1 1.82969094 +1
Tl 6.83552819 +1 3.66598100 +1 -0.01808119 +1
Al 3.41715014 +1 1.83050452 +1 1.81901174 +1
F 3.41098462 +1 1.82918277 +1 -0.00653343 +1
F 5.17891504 +1 1.83171760 +1 1.81225554 +1
F 1.65596423 +1 1.82700347 +1 1.82423858 +1
F 3.41236532 +1 3.65575148 +1 1.82138837 +1
Tl -0.02869837 +1 7.30170053 +1 0.00064559 +1
Al -3.44910366 +1 5.46915276 +1 1.83233374 +1
F -3.45755357 +1 5.46980690 +1 0.00634023 +1
F -1.68772126 +1 5.47215311 +1 1.82137260 +1
F -5.21049521 +1 5.46299668 +1 1.84000195 +1
F -3.45560840 +1 7.29635270 +1 1.83478282 +1
Tl 6.82770991 +1 7.31917447 +1 -0.01762107 +1
Al 3.41008547 +1 5.48230633 +1 1.81921713 +1
F 3.40023647 +1 5.48498833 +1 -0.00613157 +1
F 5.17185823 +1 5.48149739 +1 1.80815214 +1
F 1.64926116 +1 5.47639261 +1 1.82526827 +1
F 3.40768677 +1 7.30908461 +1 1.82778560 +1
Tl -0.02144360 +1 -0.00030669 +1 -3.65227884 +1
Al -3.44246904 +1 -1.83302132 +1 -1.82339015 +1
F -3.44234972 +1 -1.83262198 +1 -3.64906204 +1
F -1.68135623 +1 -1.82617593 +1 -1.82216397 +1
F -5.20397632 +1 -1.83575446 +1 -1.82283745 +1
F -3.44468159 +1 -0.00666181 +1 -1.81995737 +1
Tl 6.83504697 +1 0.01626161 +1 -3.67114335 +1
Al 3.41606937 +1 -1.81934539 +1 -1.83513241 +1
F 3.40895466 +1 -1.81855592 +1 -3.66011286 +1
F 5.17756058 +1 -1.81027413 +1 -1.83693789 +1
F 1.65492493 +1 -1.82347653 +1 -1.82976295 +1
F 3.40790757 +1 0.00685741 +1 -1.82835416 +1
Tl -0.02817063 +1 3.64993570 +1 -3.65051626 +1
Al -3.45039856 +1 1.81952884 +1 -1.82161215 +1
F -3.44840167 +1 1.81736309 +1 -3.64744330 +1
F -1.68858270 +1 1.82196969 +1 -1.82118982 +1
F -5.21238112 +1 1.81758496 +1 -1.82152033 +1
F -3.44949976 +1 3.64501006 +1 -1.81992683 +1
Tl 6.82870320 +1 3.66738084 +1 -3.66914800 +1
Al 3.40821908 +1 1.83321601 +1 -1.83294669 +1
F 3.40580709 +1 1.83045923 +1 -3.65787689 +1
F 5.17037240 +1 1.83480467 +1 -1.83380871 +1
F 1.64665430 +1 1.83139496 +1 -1.82787956 +1
F 3.40584962 +1 3.65865839 +1 -1.82693953 +1
Tl -0.03687152 +1 7.30264434 +1 -3.64971752 +1
Al -3.45755912 +1 5.47130350 +1 -1.81947834 +1
F -3.45589145 +1 5.47068989 +1 -3.64509377 +1
F -1.69574950 +1 5.47367559 +1 -1.81951982 +1
F -5.21930222 +1 5.46490911 +1 -1.81843237 +1
F -3.46000521 +1 7.29853500 +1 -1.81708307 +1
Tl 6.81947296 +1 7.32058410 +1 -3.66867995 +1
Al 3.40050389 +1 5.48505046 +1 -1.83248023 +1
F 3.39603385 +1 5.48154513 +1 -3.65755826 +1
F 5.16252641 +1 5.48641695 +1 -1.83370489 +1
F 1.63912770 +1 5.48016099 +1 -1.82851686 +1
F 3.40017235 +1 7.31207495 +1 -1.83048042 +1
Tl -0.02997821 +1 0.00100791 +1 -7.30641382 +1
Al -3.44857980 +1 -1.83236305 +1 -5.47543981 +1
F -3.44919614 +1 -1.83379675 +1 -7.30240926 +1
F -1.68726724 +1 -1.82172873 +1 -5.47668176 +1
F -5.20951142 +1 -1.83915884 +1 -5.46968793 +1
F -3.45755057 +1 -0.00580575 +1 -5.47799280 +1
Tl 6.82713563 +1 0.01829643 +1 -7.32377033 +1
Al 3.40895214 +1 -1.81875206 +1 -5.48694589 +1
F 3.40645452 +1 -1.81887869 +1 -7.31356740 +1
F 5.17053984 +1 -1.81101821 +1 -5.48493090 +1
F 1.64833291 +1 -1.82414479 +1 -5.48185282 +1
F 3.39936690 +1 0.00741841 +1 -5.48534148 +1
Tl -0.03740500 +1 3.65189213 +1 -7.30419727 +1
Al -3.45754462 +1 1.82034545 +1 -5.47358377 +1
F -3.45675078 +1 1.82341188 +1 -7.30083169 +1
F -1.69559817 +1 1.81984404 +1 -5.47533240 +1
F -5.21916254 +1 1.81940508 +1 -5.46797155 +1
F -3.45564609 +1 3.64583256 +1 -5.47301916 +1
Tl 6.82014300 +1 3.66896316 +1 -7.32183473 +1
Al 3.40038986 +1 1.83369253 +1 -5.48496414 +1
F 3.39690914 +1 1.83075429 +1 -7.31172375 +1
F 5.16232802 +1 1.83396780 +1 -5.48484449 +1
F 1.63909922 +1 1.83205500 +1 -5.47625202 +1
F 3.39954037 +1 3.65897596 +1 -5.48355138 +1
Tl -0.04526785 +1 7.30478849 +1 -7.30417193 +1
Al -3.46345606 +1 5.47195352 +1 -5.47133456 +1
F -3.46177048 +1 5.47149641 +1 -7.29854184 +1
F -1.70125716 +1 5.47161323 +1 -5.47219896 +1
F -5.22455126 +1 5.46779151 +1 -5.46696775 +1
F -3.45937359 +1 7.29912700 +1 -5.47050257 +1
Tl 6.81179244 +1 7.32219753 +1 -7.32091871 +1
Al 3.39368519 +1 5.48558533 +1 -5.48434813 +1
F 3.39437112 +1 5.48331676 +1 -7.31094056 +1
F 5.15580336 +1 5.48783013 +1 -5.48331903 +1
F 1.63278207 +1 5.47989150 +1 -5.47992579 +1
F 3.39061902 +1 7.31258291 +1 -5.48052456 +1
Tv 13.71512855 +1 0.03000325 +1 -0.03155798 +1
Tv -0.02485530 +1 10.96201988 +1 0.00449127 +1
Tv -0.02544110 +1 0.00489762 +1 -10.96113006 +1