SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:44:48 2021
No. of days remaining = 363
Empirical Formula: Pb108 = 108 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead (Pb) (ICSD 77863)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 3975.48430 KCAL/MOL = 16633.42631 KJ/MOL
H.o.F. per unit cell = 36.81004 KCAL, for 108 unit cells, unit cell = Pb1
TOTAL ENERGY = -9782.53481 EV
ELECTRONIC ENERGY = -20020320.68226 EV
CORE-CORE REPULSION = 20010538.14746 EV
VOLUME OF UNIT CELL = 151.274 CUBIC ANGSTROMS
DENSITY = 9.098 GRAMS/CC
A = 5.950 ANGSTROMS
B = 5.080 ANGSTROMS
C = 5.005 ANGSTROMS
ALPHA = 89.943 DEGREES
BETA = 90.040 DEGREES
GAMMA = 89.439 DEGREES
VOLUME OF CLUSTER = 4084.39692 ANGSTROMS**3 = 2459.680 CM**3/MOLE
GRADIENT NORM = 4.73213 = 0.45535 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 6.575108 EV
HOMO LUMO ENERGIES (EV) = -6.575 -1.579
MOLECULAR WEIGHT = 22377.6000
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.02 GPa
Tv( 110) Pressure: -0.01 GPa
Tv( 111) Pressure: 0.01 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 12 MINUTES AND 52.340 SECONDS
COMPUTATION TIME = 12 MINUTES AND 47.107 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead (Pb) (ICSD 77863)
h=0 hr=element
Pb -0.57326256 +1 0.16624986 +1 0.52054346 +1
Pb -4.44404570 +1 0.32561771 +1 0.81490950 +1
Pb -2.33273158 +1 -2.93809834 +1 0.55099502 +1
Pb -2.67916808 +1 -0.71292755 +1 3.72796349 +1
Pb 3.61780948 +1 -2.17665421 +1 -2.94612257 +1
Pb -0.24456198 +1 -2.01532055 +1 -2.68613168 +1
Pb 1.85427931 +1 -5.27991620 +1 -2.91943894 +1
Pb 1.53242180 +1 -3.04927975 +1 0.23301076 +1
Pb 7.82914902 +1 -4.61449969 +1 -6.36886990 +1
Pb 3.95641131 +1 -4.42166413 +1 -6.10315605 +1
Pb 6.06044048 +1 -7.71682741 +1 -6.33534965 +1
Pb 5.71578872 +1 -5.45623636 +1 -3.18224393 +1
Pb -0.54801568 +1 4.29965723 +1 -2.43166877 +1
Pb -4.41153380 +1 4.45769401 +1 -2.15367544 +1
Pb -2.32682806 +1 1.20287384 +1 -2.39108563 +1
Pb -2.66497902 +1 3.42894812 +1 0.77812786 +1
Pb 3.65009458 +1 1.94362215 +1 -5.90550644 +1
Pb -0.21715144 +1 2.11213375 +1 -5.64050906 +1
Pb 1.86578713 +1 -1.14465803 +1 -5.86421662 +1
Pb 1.54076442 +1 1.08763384 +1 -2.71231461 +1
Pb 7.86029132 +1 -0.49194116 +1 -9.33592682 +1
Pb 3.99423437 +1 -0.30397284 +1 -9.06685865 +1
Pb 6.08433732 +1 -3.58750763 +1 -9.28943880 +1
Pb 5.73316284 +1 -1.32443729 +1 -6.13426501 +1
Pb -0.51879381 +1 8.42114556 +1 -5.40461511 +1
Pb -4.38894142 +1 8.58206844 +1 -5.11059623 +1
Pb -2.28575576 +1 5.32069804 +1 -5.36681913 +1
Pb -2.63371015 +1 7.55570962 +1 -2.18702826 +1
Pb 3.66583760 +1 6.07816619 +1 -8.87043275 +1
Pb -0.18756687 +1 6.24286546 +1 -8.61245112 +1
Pb 1.90317404 +1 2.97225164 +1 -8.83044675 +1
Pb 1.58304340 +1 5.20541303 +1 -5.68796541 +1
Pb 7.87615050 +1 3.64209077 +1 -12.29168026 +1
Pb 4.00683978 +1 3.83389828 +1 -12.02355199 +1
Pb 6.10621089 +1 0.54443781 +1 -12.25394769 +1
Pb 5.76214358 +1 2.80293891 +1 -9.09525826 +1
Pb 2.95363877 +1 2.22055822 +1 3.39888693 +1
Pb -0.91536794 +1 2.39154462 +1 3.68887140 +1
Pb 1.19078140 +1 -0.87303048 +1 3.43181371 +1
Pb 0.84660963 +1 1.35289151 +1 6.60453235 +1
Pb 7.12649721 +1 -0.10915957 +1 -0.05694876 +1
Pb 3.28268022 +1 0.05202348 +1 0.20322095 +1
Pb 5.36855562 +1 -3.21130508 +1 -0.02606934 +1
Pb 5.04608481 +1 -0.98670847 +1 3.12711300 +1
Pb 11.33882018 +1 -2.55390493 +1 -3.49059519 +1
Pb 7.46985209 +1 -2.35277367 +1 -3.20877503 +1
Pb 9.58763100 +1 -5.65371296 +1 -3.45765158 +1
Pb 9.21466299 +1 -3.39434841 +1 -0.29643405 +1
Pb 2.97916088 +1 6.35413055 +1 0.44042862 +1
Pb -0.88643391 +1 6.52277891 +1 0.73217939 +1
Pb 1.20152130 +1 3.26622522 +1 0.48745276 +1
Pb 0.85822127 +1 5.48511067 +1 3.65667925 +1
Pb 7.15824167 +1 4.01803506 +1 -3.01759590 +1
Pb 3.30773294 +1 4.17935608 +1 -2.75520227 +1
Pb 5.38450527 +1 0.92481887 +1 -2.97895957 +1
Pb 5.05771446 +1 3.15363013 +1 0.17519322 +1
Pb 11.37841136 +1 1.56726576 +1 -6.45611957 +1
Pb 7.50536212 +1 1.77189357 +1 -6.17235671 +1
Pb 9.60176137 +1 -1.51814386 +1 -6.40847475 +1
Pb 9.23164882 +1 0.73950276 +1 -3.25018596 +1
Pb 3.00954521 +1 10.48033331 +1 -2.53431463 +1
Pb -0.86321552 +1 10.65162794 +1 -2.23509709 +1
Pb 1.23643526 +1 7.39247201 +1 -2.48528531 +1
Pb 0.88945044 +1 9.61395115 +1 0.68798568 +1
Pb 7.17517431 +1 8.14454826 +1 -5.97765625 +1
Pb 3.33311112 +1 8.30353859 +1 -5.72538995 +1
Pb 5.41696888 +1 5.04541304 +1 -5.94171763 +1
Pb 5.09400205 +1 7.27394600 +1 -2.79293170 +1
Pb 11.39062861 +1 5.70926771 +1 -9.41147737 +1
Pb 7.51698104 +1 5.90697904 +1 -9.12916972 +1
Pb 9.63130550 +1 2.61246294 +1 -9.37185488 +1
Pb 9.26881908 +1 4.86395938 +1 -6.21551448 +1
Pb 6.48219379 +1 4.27063970 +1 6.29059878 +1
Pb 2.60969838 +1 4.44329137 +1 6.57890435 +1
Pb 4.71683476 +1 1.18003173 +1 6.31952424 +1
Pb 4.38014828 +1 3.38907632 +1 9.49495289 +1
Pb 10.68423993 +1 1.92618858 +1 2.80736768 +1
Pb 6.81350080 +1 2.10523402 +1 3.08553670 +1
Pb 8.90581162 +1 -1.16527027 +1 2.84203719 +1
Pb 8.58962303 +1 1.05614543 +1 5.99238479 +1
Pb 14.88375649 +1 -0.51220303 +1 -0.60694053 +1
Pb 10.99920606 +1 -0.30740370 +1 -0.34286322 +1
Pb 13.10626515 +1 -3.59957746 +1 -0.57844907 +1
Pb 12.77443304 +1 -1.35635324 +1 2.57321240 +1
Pb 6.50095272 +1 8.40122167 +1 3.33190631 +1
Pb 2.63441747 +1 8.57220467 +1 3.61569091 +1
Pb 4.71545803 +1 5.31940264 +1 3.37894150 +1
Pb 4.39181525 +1 7.53207595 +1 6.54642327 +1
Pb 10.72200635 +1 6.04334461 +1 -0.15027761 +1
Pb 6.84741233 +1 6.23273934 +1 0.12173368 +1
Pb 8.91970857 +1 2.96974438 +1 -0.10473424 +1
Pb 8.59081086 +1 5.19905847 +1 3.04993665 +1
Pb 14.91608189 +1 3.61111767 +1 -3.57204877 +1
Pb 11.03023847 +1 3.81338836 +1 -3.30199110 +1
Pb 13.12103182 +1 0.52890548 +1 -3.53030157 +1
Pb 12.79860917 +1 2.77257780 +1 -0.38158371 +1
Pb 6.53487661 +1 12.52389240 +1 0.36626504 +1
Pb 2.65738845 +1 12.70022663 +1 0.64892217 +1
Pb 4.75741237 +1 9.44287857 +1 0.40283238 +1
Pb 4.42123505 +1 11.65648800 +1 3.57505664 +1
Pb 10.74105794 +1 10.18145117 +1 -3.11395326 +1
Pb 6.87268186 +1 10.35737709 +1 -2.84074001 +1
Pb 8.95805109 +1 7.09090774 +1 -3.07283455 +1
Pb 8.64269568 +1 9.31343447 +1 0.07373284 +1
Pb 14.92864489 +1 7.74877531 +1 -6.53055243 +1
Pb 11.04504127 +1 7.95184498 +1 -6.26231976 +1
Pb 13.15268806 +1 4.65660573 +1 -6.49308220 +1
Pb 12.82652039 +1 6.90072738 +1 -3.34433452 +1
Tv 12.62930932 +1 -7.22762022 +1 -10.33767722 +1
Tv 0.04785519 +1 12.39582392 +1 -8.86563559 +1
Tv 10.60324860 +1 6.16982549 +1 8.65832280 +1