SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:32:46 2021
No. of days remaining = 363
Empirical Formula: Al8 F48 Li24 = 80 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
H=-808.7 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6672.66939 KCAL/MOL = -27918.44872 KJ/MOL
H.o.F. per unit cell = -834.08367 KCAL, for 8 unit cells, unit cell = Al1 F6 Li3
TOTAL ENERGY = -23216.56353 EV
ELECTRONIC ENERGY = -72835940.36404 EV
CORE-CORE REPULSION = 72812723.80051 EV
VOLUME OF UNIT CELL = 374.312 CUBIC ANGSTROMS
DENSITY = 2.871 GRAMS/CC
A = 4.961 ANGSTROMS
B = 8.024 ANGSTROMS
C = 9.404 ANGSTROMS
ALPHA = 89.840 DEGREES
BETA = 89.908 DEGREES
GAMMA = 90.006 DEGREES
VOLUME OF CLUSTER = 748.62392 ANGSTROMS**3 = 450.832 CM**3/MOLE
GRADIENT NORM = 4.97910 = 0.55668 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.584466 EV
HOMO LUMO ENERGIES (EV) = -11.584 -1.514
MOLECULAR WEIGHT = 1294.3355
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.09 GPa
Tv( 82) Pressure: 0.12 GPa
Tv( 83) Pressure: 0.02 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 3 MINUTES AND 42.861 SECONDS
COMPUTATION TIME = 3 MINUTES AND 41.494 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
H=-808.7 hr=nist
Al -0.05372577 +1 -0.04199956 +1 0.00260791 +1
Al -4.64376630 +1 -2.43597528 +1 -0.13196989 +1
Al -0.86577774 +1 -5.21893009 +1 0.02649753 +1
Al -3.83172408 +1 2.73990517 +1 -0.15465077 +1
F 0.01723713 +1 -1.27486817 +1 1.30698257 +1
F -4.37402164 +1 -0.68527501 +1 -0.42957552 +1
F -2.08769661 +1 -5.55443933 +1 1.29977147 +1
F -2.27173721 +1 3.59162553 +1 -0.42940856 +1
F -0.37960565 +1 1.12381203 +1 1.31553265 +1
F -3.43389154 +1 -2.26280179 +1 1.16760309 +1
F 0.30566344 +1 -5.09959978 +1 1.36725521 +1
F -4.11894513 +1 3.96536080 +1 1.11535555 +1
F 0.28016049 +1 -1.26296121 +1 -1.25343885 +1
F -5.84574179 +1 -2.53951792 +1 -1.44747833 +1
F -2.08536065 +1 -5.34804816 +1 -1.26884361 +1
F -3.48191740 +1 1.54668197 +1 -1.43144272 +1
F -0.27174464 +1 1.10743674 +1 -1.32014012 +1
F -4.82098190 +1 -4.18669005 +1 0.01982680 +1
F 0.32768760 +1 -5.04683308 +1 -1.26706028 +1
F -5.41995739 +1 1.97113033 +1 -0.02175239 +1
F 1.64925440 +1 0.43706264 +1 0.24483993 +1
F -5.82686109 +1 -2.12138182 +1 1.16631093 +1
F -1.00881838 +1 -3.45296506 +1 0.23042503 +1
F -3.16897460 +1 1.76661550 +1 1.18769182 +1
F -1.76446230 +1 -0.59123889 +1 -0.14882478 +1
F -3.42913921 +1 -2.64176622 +1 -1.45025593 +1
F -0.78033204 +1 -7.01476788 +1 -0.09627148 +1
F -4.41635462 +1 3.78116232 +1 -1.50586194 +1
Li 1.54265638 +1 -1.92374200 +1 -2.43524259 +1
Li -6.22092910 +1 -0.52388035 +1 2.36754517 +1
Li -1.67780143 +1 -2.25018128 +1 1.72302355 +1
Li -2.99794338 +1 -0.19750613 +1 -1.79464303 +1
Li -0.04099945 +1 0.13484976 +1 -3.00771069 +1
Li -4.65786598 +1 -2.61424743 +1 2.87322825 +1
Li 0.81909924 +1 -3.04075109 +1 1.24543187 +1
Li -5.52034175 +1 0.55879974 +1 -1.38329692 +1
Li -1.06950327 +1 -5.22730515 +1 3.00890311 +1
Li -3.62662224 +1 2.74955704 +1 -3.13889854 +1
Li -1.50533594 +1 -2.34340156 +1 -1.23958250 +1
Li -3.19397765 +1 -0.13805102 +1 1.10757081 +1
Al 1.37899925 +1 2.12833935 +1 4.23274093 +1
Al -3.21500590 +1 -0.26639706 +1 4.09634288 +1
Al 0.56370527 +1 -3.04820524 +1 4.25279740 +1
Al -2.39734740 +1 4.90946159 +1 4.07547382 +1
F 1.44377451 +1 0.89369093 +1 5.53612541 +1
F -2.94435171 +1 1.48378805 +1 3.79350151 +1
F -0.66121283 +1 -3.39190242 +1 5.52358729 +1
F -0.84052985 +1 5.76221474 +1 3.79501869 +1
F 1.05197115 +1 3.29333369 +1 5.54531073 +1
F -2.00039810 +1 -0.08597308 +1 5.39276955 +1
F 1.73134296 +1 -2.93181788 +1 5.59953535 +1
F -2.68441305 +1 6.13328893 +1 5.34505437 +1
F 1.71189350 +1 0.91103692 +1 2.97290710 +1
F -4.41803305 +1 -0.37891054 +1 2.78463798 +1
F -0.65269614 +1 -3.17628044 +1 2.95533760 +1
F -2.05101247 +1 3.71774941 +1 2.79798512 +1
F 1.17134662 +1 3.28190456 +1 2.91107683 +1
F -3.39728563 +1 -2.01607978 +1 4.26083206 +1
F 1.76018745 +1 -2.86239508 +1 2.96475702 +1
F -3.98012300 +1 4.13618078 +1 4.21976265 +1
F 3.08289587 +1 2.60086377 +1 4.47947388 +1
F -4.39710269 +1 0.05503318 +1 5.39406433 +1
F 0.41912813 +1 -1.28129596 +1 4.46450944 +1
F -1.72846281 +1 3.93895705 +1 5.41748291 +1
F -0.33346422 +1 1.58520214 +1 4.07372184 +1
F -2.00119413 +1 -0.47809407 +1 2.77974891 +1
F 0.65251514 +1 -4.84401978 +1 4.12551797 +1
F -2.99035678 +1 5.94419471 +1 2.72363658 +1
Li 2.96939902 +1 0.24323557 +1 1.78874982 +1
Li -4.79002689 +1 1.65272472 +1 6.59489385 +1
Li -0.25021654 +1 -0.08247304 +1 5.95808495 +1
Li -1.57196414 +1 1.97007151 +1 2.43068838 +1
Li 1.38730912 +1 2.30244873 +1 1.22512257 +1
Li -3.22702017 +1 -0.44311825 +1 7.09768050 +1
Li 2.24820982 +1 -0.87336540 +1 5.47532770 +1
Li -4.08838602 +1 2.73376843 +1 2.84731459 +1
Li 0.35855610 +1 -3.06289468 +1 7.23649572 +1
Li -2.19947686 +1 4.92103963 +1 1.08775427 +1
Li -0.07702016 +1 -0.17323020 +1 2.99096138 +1
Li -1.76258275 +1 2.03238355 +1 5.33322443 +1
Tv 2.85441912 +1 4.33308512 +1 8.45649080 +1
Tv 3.98740461 +1 5.55796427 +1 -4.19473369 +1
Tv 7.71600158 +1 -5.37245065 +1 0.16611426 +1