SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:53:49 2021
No. of days remaining = 363
Empirical Formula: Li12 P12 F72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium hexafluorophosphate (LiPF6) (ICSD 74830)
h=-548.8 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6758.54694 KCAL/MOL = -28277.76042 KJ/MOL
H.o.F. per unit cell = -563.21225 KCAL, for 12 unit cells, unit cell = Li1 P1 F6
TOTAL ENERGY = -35849.03748 EV
ELECTRONIC ENERGY = -158069476.86787 EV
CORE-CORE REPULSION = 158033627.83039 EV
VOLUME OF UNIT CELL = 214.338 CUBIC ANGSTROMS
DENSITY = 3.531 GRAMS/CC
A = 12.294 ANGSTROMS
B = 4.509 ANGSTROMS
C = 4.498 ANGSTROMS
ALPHA = 120.737 DEGREES
BETA = 90.723 DEGREES
GAMMA = 89.355 DEGREES
VOLUME OF CLUSTER = 857.35068 ANGSTROMS**3 = 516.308 CM**3/MOLE
GRADIENT NORM = 16.31209 = 1.66485 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 7.944010 EV
HOMO LUMO ENERGIES (EV) = -7.944 -0.238
MOLECULAR WEIGHT = 1822.8499
Pressure required to constrain translation vectors
Tv( 97) Pressure: 1.31 GPa
Tv( 98) Pressure: 0.31 GPa
Tv( 99) Pressure: 0.43 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 16 MINUTES AND 13.668 SECONDS
COMPUTATION TIME = 16 MINUTES AND 7.990 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium hexafluorophosphate (LiPF6) (ICSD 74830)
h=-548.8 hr=guess
Li -0.04481270 +1 0.08577124 +1 0.00465551 +1
Li -7.51955164 +1 1.78203334 +1 -3.89944995 +1
Li -4.84872393 +1 0.29721882 +1 -0.10758121 +1
P -5.08086406 +1 2.97527005 +1 -2.03189304 +1
P -2.48027972 +1 -1.08281251 +1 -1.91196980 +1
P 0.17893429 +1 -2.57604606 +1 1.93269946 +1
F -4.37026449 +1 3.19753540 +1 -0.64182684 +1
F -4.94802360 +1 1.41738152 +1 -1.84491776 +1
F -3.68008010 +1 3.00834967 +1 -2.75326909 +1
F -5.78725244 +1 2.75325056 +1 -3.42451895 +1
F -5.21527056 +1 4.53377721 +1 -2.21631102 +1
F -6.48283701 +1 2.94297063 +1 -1.31410325 +1
F -1.77496998 +1 -0.82665720 +1 -0.52531156 +1
F -2.32997392 +1 -2.63676905 +1 -1.69668924 +1
F -1.07970060 +1 -1.05120580 +1 -2.63357075 +1
F -3.18547915 +1 -1.33730517 +1 -3.29836566 +1
F -2.63043303 +1 0.47034781 +1 -2.12310281 +1
F -3.88142169 +1 -1.11906562 +1 -1.19088760 +1
F 0.88290260 +1 -2.33136490 +1 3.32177456 +1
F 0.32573767 +1 -4.13100048 +1 2.13246112 +1
F 1.57926240 +1 -2.53787200 +1 1.21199319 +1
F -0.52967104 +1 -2.81340536 +1 0.54405005 +1
F 0.02990537 +1 -1.01951626 +1 1.73588143 +1
F -1.22483268 +1 -2.61378024 +1 2.64962265 +1
Li 0.00204445 +1 2.67659808 +1 3.69314147 +1
Li -7.46405343 +1 4.37186972 +1 -0.21403670 +1
Li -4.80789765 +1 2.86017954 +1 3.60976560 +1
P -5.02778649 +1 5.54644380 +1 1.68973030 +1
P -2.42836398 +1 1.48364126 +1 1.79832183 +1
P 0.23744520 +1 -0.00432788 +1 5.63268963 +1
F -4.31099037 +1 5.79093802 +1 3.07200574 +1
F -4.87943983 +1 3.99159929 +1 1.88933671 +1
F -3.63186757 +1 5.58404111 +1 0.95991095 +1
F -5.74126362 +1 5.30465012 +1 0.30411293 +1
F -5.18042272 +1 7.10181893 +1 1.48752654 +1
F -6.42329473 +1 5.50968333 +1 2.42029582 +1
F -1.72794873 +1 1.72513309 +1 3.19024512 +1
F -2.29397657 +1 -0.07197469 +1 2.00170696 +1
F -1.02357377 +1 1.51194774 +1 1.08591925 +1
F -3.12823230 +1 1.24669710 +1 0.40571741 +1
F -2.56458779 +1 3.03954719 +1 1.59516309 +1
F -3.83371137 +1 1.45500341 +1 2.51085497 +1
F 0.94634604 +1 0.23302174 +1 7.02102127 +1
F 0.38129822 +1 -1.56132259 +1 5.82970973 +1
F 1.63867325 +1 0.02667375 +1 4.91341980 +1
F -0.47125389 +1 -0.24356509 +1 4.24477738 +1
F 0.09258855 +1 1.55054418 +1 5.43260792 +1
F -1.16365442 +1 -0.04131021 +1 6.35444155 +1
Li 2.11365418 +1 1.36540946 +1 -3.73192838 +1
Li -5.36947314 +1 3.05197538 +1 -7.64535101 +1
Li -2.70052838 +1 1.59376420 +1 -3.84576497 +1
P -2.92798378 +1 4.25559746 +1 -5.78735056 +1
P -0.33811800 +1 0.19087706 +1 -5.64492327 +1
P 2.31996818 +1 -1.30538081 +1 -1.80168359 +1
F -2.21551085 +1 4.47047072 +1 -4.39770586 +1
F -2.80215738 +1 2.69667143 +1 -5.60489930 +1
F -1.52861235 +1 4.28342870 +1 -6.51087901 +1
F -3.63934584 +1 4.04087253 +1 -7.17845509 +1
F -3.05579415 +1 5.81492811 +1 -5.96606714 +1
F -4.33073602 +1 4.22761708 +1 -5.06955614 +1
F 0.37756199 +1 0.43667998 +1 -4.26243149 +1
F -0.19549990 +1 -1.36366602 +1 -5.43859654 +1
F 1.05768453 +1 0.21860145 +1 -6.37669650 +1
F -1.05334649 +1 -0.05403414 +1 -7.02894978 +1
F -0.47844074 +1 1.74601234 +1 -5.85187877 +1
F -1.73570384 +1 0.16541484 +1 -4.91797267 +1
F 3.03215781 +1 -1.07185188 +1 -0.41483367 +1
F 2.45831368 +1 -2.86174979 +1 -1.60762641 +1
F 3.71634314 +1 -1.27385622 +1 -2.52958821 +1
F 1.60400924 +1 -1.53303799 +1 -3.18836631 +1
F 2.17941537 +1 0.25208705 +1 -1.99281922 +1
F 0.92053324 +1 -1.33679383 +1 -1.07782834 +1
Li 2.15894629 +1 3.95977137 +1 -0.04433373 +1
Li -5.31552186 +1 5.64181942 +1 -3.95965143 +1
Li -2.66015625 +1 4.15566951 +1 -0.13063670 +1
P -2.87430015 +1 6.82623386 +1 -2.06650314 +1
P -0.28496898 +1 2.75288269 +1 -1.93456971 +1
P 2.38113415 +1 1.26949816 +1 1.89437661 +1
F -2.16351046 +1 7.08188346 +1 -0.68359622 +1
F -2.72165181 +1 5.27283648 +1 -1.85787418 +1
F -1.47657905 +1 6.86195659 +1 -2.79215699 +1
F -3.58428247 +1 6.57263653 +1 -3.45138942 +1
F -3.03014055 +1 8.37973532 +1 -2.27727912 +1
F -4.27305466 +1 6.79003071 +1 -1.34140812 +1
F 0.41992410 +1 2.98551951 +1 -0.54418362 +1
F -0.15683301 +1 1.19606752 +1 -1.73993209 +1
F 1.11801842 +1 2.77811519 +1 -2.65160380 +1
F -0.98919770 +1 2.52450172 +1 -3.32725727 +1
F -0.41376991 +1 4.31038898 +1 -2.13396780 +1
F -1.68969572 +1 2.73079676 +1 -1.22175036 +1
F 3.09301094 +1 1.50118047 +1 3.28219060 +1
F 2.51925239 +1 -0.28734353 +1 2.09111512 +1
F 3.78113873 +1 1.29488871 +1 1.17247886 +1
F 1.67103510 +1 1.03533828 +1 0.50656359 +1
F 2.24211577 +1 2.82539051 +1 1.69757468 +1
F 0.98156205 +1 1.23643004 +1 2.61757699 +1
Tv 10.08565341 +1 -5.75928237 +1 4.03235400 +1
Tv 0.11675882 +1 5.16390789 +1 7.39309870 +1
Tv 4.31173778 +1 2.56419610 +1 -7.46844979 +1