SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:40:22 2021
No. of days remaining = 363
Empirical Formula: O32 Pb24 = 56 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead oxide (Pb3O4) (ICSD 4106)
h=-172.1 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1303.05236 KCAL/MOL = -5451.97109 KJ/MOL
H.o.F. per unit cell = -162.88155 KCAL, for 8 unit cells, unit cell = O4 Pb3
TOTAL ENERGY = -11660.68286 EV
ELECTRONIC ENERGY = -26170169.09411 EV
CORE-CORE REPULSION = 26158508.41124 EV
VOLUME OF UNIT CELL = 509.419 CUBIC ANGSTROMS
DENSITY = 8.939 GRAMS/CC
A = 7.221 ANGSTROMS
B = 7.984 ANGSTROMS
C = 8.838 ANGSTROMS
ALPHA = 89.816 DEGREES
BETA = 90.737 DEGREES
GAMMA = 90.481 DEGREES
VOLUME OF CLUSTER = 1018.83716 ANGSTROMS**3 = 613.558 CM**3/MOLE
GRADIENT NORM = 4.69167 = 0.62695 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 7.593168 EV
HOMO LUMO ENERGIES (EV) = -7.593 0.428
MOLECULAR WEIGHT = 5484.7808
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.00 GPa
Tv( 58) Pressure: -0.00 GPa
Tv( 59) Pressure: -0.05 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 55.723 SECONDS
COMPUTATION TIME = 55.268 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead oxide (Pb3O4) (ICSD 4106)
h=-172.1 hr=jannaf
Pb -0.13737137 +1 0.14254336 +1 0.23254194 +1
Pb -6.91139767 +1 -0.28507498 +1 0.17398492 +1
Pb -1.89320357 +1 -3.14148765 +1 -0.24677381 +1
Pb -5.30253886 +1 2.84026753 +1 0.44657899 +1
Pb 1.54733334 +1 -2.97518824 +1 0.61991703 +1
Pb -1.41932658 +1 -1.16824523 +1 3.06646367 +1
Pb 0.31259922 +1 -2.17824056 +1 -2.83720140 +1
Pb -3.64525743 +1 -0.17611786 +1 -0.53116073 +1
Pb 3.01778120 +1 -0.44336832 +1 -1.32269352 +1
Pb 1.03398569 +1 1.54872007 +1 3.26968719 +1
Pb 0.33795030 +1 1.71325109 +1 -2.78257121 +1
Pb -1.61220785 +1 2.97033665 +1 0.63352141 +1
O -0.34755401 +1 0.17838815 +1 4.19204866 +1
O -0.46675759 +1 -4.07303188 +1 0.54581720 +1
O -3.40868583 +1 -2.23650962 +1 0.45204125 +1
O 0.67630537 +1 -0.18367237 +1 -3.59368903 +1
O -1.00420206 +1 -4.46167469 +1 -4.47370031 +1
O -1.74472015 +1 0.96470150 +1 -0.45331764 +1
O 1.63990062 +1 -1.96874714 +1 -1.21860702 +1
O -0.90788445 +1 -2.81208392 +1 4.40622527 +1
O -1.63928396 +1 -2.24415137 +1 -1.84416884 +1
O -5.19706108 +1 0.91283151 +1 0.73390193 +1
O 2.03641835 +1 -4.91861993 +1 -0.41410597 +1
O -0.15275217 +1 -1.43451297 +1 1.19361809 +1
O -0.42985659 +1 1.41845627 +1 1.71519746 +1
O 3.67885607 +1 -1.65161046 +1 0.37471208 +1
O -3.65492429 +1 3.77664939 +1 0.07476879 +1
O 1.25777521 +1 0.84135470 +1 -0.86053785 +1
Pb 3.10089881 +1 6.56346090 +1 -0.01057943 +1
Pb -3.44282841 +1 5.84060277 +1 0.35072628 +1
Pb 1.75997428 +1 3.23911940 +1 0.03850452 +1
Pb -2.09871728 +1 9.28611632 +1 0.21301951 +1
Pb 5.08975150 +1 3.52576423 +1 0.36451755 +1
Pb 1.72279324 +1 5.10953095 +1 3.07504718 +1
Pb 3.18851409 +1 4.31437525 +1 -2.79305704 +1
Pb -0.14165348 +1 6.14818387 +1 -0.99260838 +1
Pb 6.57429404 +1 6.76590504 +1 -0.56858516 +1
Pb 4.78059557 +1 6.78257835 +1 3.03276214 +1
Pb 3.83486035 +1 8.03753691 +1 -3.26501935 +1
Pb 1.29100531 +1 9.42214167 +1 0.71034950 +1
O 3.76966555 +1 5.06352284 +1 3.54617074 +1
O 3.39798812 +1 2.94538353 +1 -0.89513928 +1
O 0.11721877 +1 3.30432193 +1 -0.77964630 +1
O 4.03477061 +1 5.95627414 +1 -4.00460387 +1
O 1.55909132 +1 3.24691866 +1 -4.01795944 +1
O 1.36628299 +1 7.60187081 +1 -0.34581212 +1
O 4.87796101 +1 5.53368023 +1 -0.06138132 +1
O 0.76581362 +1 3.51333457 +1 4.42331294 +1
O 2.15950344 +1 5.17713157 +1 -1.00435520 +1
O -1.60809919 +1 5.59838832 +1 0.56749801 +1
O 6.97923641 +1 2.85772289 +1 -0.75991925 +1
O 2.02054284 +1 3.24922378 +1 1.85827875 +1
O 2.96261510 +1 6.84980049 +1 1.84130646 +1
O 7.49944331 +1 5.31796650 +1 0.71503051 +1
O -0.51422856 +1 9.82039055 +1 -0.65314020 +1
O 4.16458494 +1 7.84445472 +1 -1.04147389 +1
Tv 6.65576641 +1 12.81624521 +1 -0.05311542 +1
Tv -4.91003188 +1 2.45038594 +1 -5.79871774 +1
Tv 5.61732562 +1 -3.07057603 +1 -6.09297927 +1