SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:53:39 2021
No. of days remaining = 364
Empirical Formula: Ta8 Na24 F64 = 96 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -7533.32811 KCAL/MOL = -31519.44483 KJ/MOL
H.o.F. per unit cell = -941.66601 KCAL, for 8 unit cells, unit cell = Ta1 Na3 F8
TOTAL ENERGY = -31083.53695 EV
ELECTRONIC ENERGY = -105813810.26673 EV
CORE-CORE REPULSION = 105782726.72978 EV
VOLUME OF UNIT CELL = 480.608 CUBIC ANGSTROMS
DENSITY = 5.554 GRAMS/CC
A = 10.841 ANGSTROMS
B = 5.768 ANGSTROMS
C = 9.925 ANGSTROMS
ALPHA = 90.661 DEGREES
BETA = 129.236 DEGREES
GAMMA = 90.394 DEGREES
VOLUME OF CLUSTER = 961.21614 ANGSTROMS**3 = 578.858 CM**3/MOLE
GRADIENT NORM = 4.96342 = 0.50658 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 10.423461 EV
HOMO LUMO ENERGIES (EV) = -10.423 -0.649
MOLECULAR WEIGHT = 3215.2353
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.05 GPa
Tv( 98) Pressure: 0.18 GPa
Tv( 99) Pressure: -0.05 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 4 MINUTES AND 3.566 SECONDS
COMPUTATION TIME = 3 MINUTES AND 55.443 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
Ta -0.09306859 +1 -0.30060740 +1 -0.54341045 +1
Ta -5.39567666 +1 0.54551331 +1 -1.35851024 +1
Ta 3.30390844 +1 -2.67962518 +1 -4.69021735 +1
Ta -2.14671404 +1 -1.97421058 +1 -5.51444839 +1
Na -2.48833947 +1 1.17011930 +1 -3.66199283 +1
Na 3.17393150 +1 0.61276978 +1 -3.40131186 +1
Na 0.17434844 +1 -3.27834283 +1 -2.35187886 +1
Na 5.62236702 +1 -3.99952069 +1 -1.95877185 +1
Na 0.22091854 +1 -1.12708319 +1 -4.67964855 +1
Na 0.30812983 +1 2.42096586 +1 -2.27950892 +1
Na -5.03688446 +1 3.13270814 +1 -2.36318339 +1
Na -4.94689701 +1 -0.65404040 +1 -4.79215119 +1
Na -2.78118325 +1 1.97979254 +1 0.34672875 +1
Na 2.82210407 +1 -1.48775193 +1 -1.32878744 +1
Na -2.51232942 +1 -1.07976517 +1 -1.41466711 +1
Na -8.22408927 +1 2.67506663 +1 -0.22280998 +1
F 1.36662756 +1 0.29533418 +1 -1.55790181 +1
F -1.28317207 +1 0.80288479 +1 -1.57138578 +1
F -6.86328454 +1 0.38137867 +1 -0.04467444 +1
F -4.31810572 +1 -0.19853159 +1 -0.00662426 +1
F 4.76847202 +1 -2.67711997 +1 -5.95183314 +1
F 2.05341406 +1 -2.04646254 +1 -5.93125351 +1
F -3.58635793 +1 -2.53566680 +1 -4.43107945 +1
F -1.00290436 +1 -3.03486430 +1 -4.31216116 +1
F 4.02015073 +1 -2.43220615 +1 -2.90392570 +1
F 1.90842668 +1 -3.59743596 +1 -3.82792831 +1
F -3.43557040 +1 -1.84387835 +1 -6.83332360 +1
F -1.20192752 +1 -0.66061843 +1 -6.58294660 +1
F 1.08686027 +1 -0.38907943 +1 0.88441200 +1
F -1.07966519 +1 -1.82499697 +1 0.16390952 +1
F -5.51970190 +1 1.01043754 +1 -3.22372796 +1
F -3.70048765 +1 1.31842999 +1 -1.68779282 +1
F 0.18690923 +1 1.50918820 +1 -0.04575278 +1
F -0.31285665 +1 -1.07106325 +1 -2.24590318 +1
F -6.00453474 +1 -1.22606384 +1 -1.21556188 +1
F -5.24389666 +1 1.98880143 +1 -0.16532150 +1
F 3.85858376 +1 -0.92448781 +1 -5.05583426 +1
F 3.01815705 +1 -4.10326209 +1 -5.88832189 +1
F -2.42684125 +1 -3.79362263 +1 -5.89534484 +1
F -1.93802310 +1 -1.07316203 +1 -3.87820802 +1
F 2.17120944 +1 -1.46406320 +1 -3.59569428 +1
F 4.48784302 +1 -4.06445878 +1 -4.11929372 +1
F -0.64215813 +1 -2.60346025 +1 -6.51178592 +1
F -2.98803912 +1 -0.11669142 +1 -5.58307455 +1
F -1.49001021 +1 0.13808773 +1 0.67514992 +1
F 0.88210428 +1 -2.08520302 +1 -0.51914873 +1
F -4.34262808 +1 -0.63333131 +1 -2.55115890 +1
F -6.85708768 +1 1.73093290 +1 -1.80123825 +1
Ta -0.69471197 +1 -3.27704831 +1 4.43374369 +1
Ta -6.01736090 +1 -2.24217294 +1 3.80545895 +1
Ta 2.55098446 +1 -5.56311504 +1 0.18666869 +1
Ta -2.90543917 +1 -4.65868616 +1 -0.51697239 +1
Na -3.08884931 +1 -1.55437397 +1 1.46058056 +1
Na 2.16507447 +1 -2.25272268 +1 1.51748473 +1
Na -0.48627040 +1 -6.57304658 +1 2.36438419 +1
Na 4.87898317 +1 -6.80882200 +1 2.98253928 +1
Na -0.44507821 +1 -4.02148584 +1 0.38018910 +1
Na -0.38183235 +1 -0.34171330 +1 2.75464831 +1
Na -5.65338826 +1 0.39451983 +1 1.92764829 +1
Na -5.85756254 +1 -3.11140045 +1 0.31212054 +1
Na -3.53653340 +1 -1.06115007 +1 5.29318144 +1
Na 2.12770227 +1 -4.49714935 +1 3.61386488 +1
Na -3.07981572 +1 -4.16362870 +1 3.19585408 +1
Na -8.94046131 +1 -0.23501764 +1 4.62820962 +1
F 0.76203955 +1 -2.60451222 +1 3.40512997 +1
F -1.80601783 +1 -2.26113160 +1 3.28717149 +1
F -7.72584670 +1 -2.26595627 +1 4.69265317 +1
F -4.53903388 +1 -3.11967236 +1 4.64778445 +1
F 4.14719693 +1 -5.47573169 +1 -0.84275551 +1
F 1.27070080 +1 -4.89980380 +1 -1.06017908 +1
F -4.38404175 +1 -5.10036421 +1 0.53405126 +1
F -1.99417660 +1 -5.68144481 +1 0.82777377 +1
F 3.27115437 +1 -5.49582619 +1 1.98024087 +1
F 1.14221058 +1 -6.58998269 +1 0.80106596 +1
F -4.14580117 +1 -4.67943149 +1 -1.87800357 +1
F -2.03671945 +1 -3.31423436 +1 -1.61177869 +1
F 0.46839561 +1 -3.29476976 +1 5.86980805 +1
F -1.85365934 +1 -4.71487907 +1 5.01443584 +1
F -6.86473676 +1 -1.93809833 +1 2.11074400 +1
F -4.55839691 +1 -1.26181564 +1 3.17678544 +1
F -0.47281179 +1 -1.39637294 +1 4.88160558 +1
F -0.75133052 +1 -4.23438996 +1 2.78614349 +1
F -6.56130301 +1 -4.01722031 +1 3.98532705 +1
F -5.77245772 +1 -1.55078268 +1 5.53050130 +1
F 2.95713811 +1 -3.73620781 +1 -0.13384777 +1
F 2.36005578 +1 -6.81364703 +1 -1.22618134 +1
F -3.09376842 +1 -6.50216305 +1 -0.94535759 +1
F -2.54590798 +1 -3.62708749 +1 1.03016764 +1
F 1.46560566 +1 -4.45964985 +1 1.40324349 +1
F 3.54552735 +1 -7.10992781 +1 0.69676902 +1
F -1.30680666 +1 -5.21703094 +1 -1.42801457 +1
F -3.84922232 +1 -2.87338255 +1 -0.54511931 +1
F -2.07654571 +1 -2.77126163 +1 5.63417050 +1
F 0.24382416 +1 -5.03404617 +1 4.60019714 +1
F -5.08518937 +1 -3.31664838 +1 2.40759190 +1
F -6.72341045 +1 -0.45734670 +1 3.76175291 +1
Tv 10.75080777 +1 -1.21132196 +1 0.69910698 +1
Tv -1.36810743 +1 -5.69751664 +1 9.93675823 +1
Tv -5.71287834 +1 7.40376668 +1 3.32557289 +1