SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:55:04 2021
No. of days remaining = 363
Empirical Formula: Pb24 F48 = 72 atoms
MERS=(3,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) fluoride (PbF2)
h=-158.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5110.12294 KCAL/MOL = -21380.75439 KJ/MOL
H.o.F. per unit cell = -212.92179 KCAL, for 24 unit cells, unit cell = Pb1 F2
TOTAL ENERGY = -24681.15998 EV
ELECTRONIC ENERGY = -71515990.29557 EV
CORE-CORE REPULSION = 71491309.13559 EV
VOLUME OF UNIT CELL = 136.508 CUBIC ANGSTROMS
DENSITY = 11.931 GRAMS/CC
A = 3.598 ANGSTROMS
B = 5.815 ANGSTROMS
C = 6.525 ANGSTROMS
ALPHA = 90.201 DEGREES
BETA = 89.800 DEGREES
GAMMA = 90.253 DEGREES
VOLUME OF CLUSTER = 819.04810 ANGSTROMS**3 = 493.242 CM**3/MOLE
GRADIENT NORM = 4.43111 = 0.52221 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 9.563324 EV
HOMO LUMO ENERGIES (EV) = -9.563 2.310
MOLECULAR WEIGHT = 5884.7232
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.11 GPa
Tv( 74) Pressure: 0.07 GPa
Tv( 75) Pressure: 0.06 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 1 MINUTE AND 26.066 SECONDS
COMPUTATION TIME = 1 MINUTE AND 25.521 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) fluoride (PbF2)
h=-158.7 hr=crc
Pb 0.11871341 +1 0.33247196 +1 0.04303509 +1
Pb -3.19874876 +1 -0.68883987 +1 -0.95616559 +1
Pb -0.34666771 +1 -3.21941244 +1 -0.88715913 +1
Pb -2.81022687 +1 0.11976980 +1 2.52005370 +1
F -1.05833352 +1 -0.94385266 +1 -1.33707499 +1
F -1.35288002 +1 1.52938337 +1 1.17771479 +1
F 0.65189140 +1 -1.73106750 +1 0.41186862 +1
F -4.55991547 +1 -2.04762390 +1 0.15421514 +1
F 2.15210864 +1 0.81877336 +1 0.55541270 +1
F -3.55258155 +1 0.80050754 +1 0.54899997 +1
F 0.50569683 +1 -0.08715492 +1 2.16183047 +1
F -2.36891645 +1 -1.33775981 +1 0.95885599 +1
Pb 0.10813165 +1 2.87107375 +1 -2.53899752 +1
Pb -3.23233778 +1 1.88976014 +1 -3.51712819 +1
Pb -0.39923211 +1 -0.58866811 +1 -3.43427403 +1
Pb -2.71993707 +1 2.70027040 +1 -0.00352912 +1
F -1.05928703 +1 1.55061673 +1 -3.84957332 +1
F -1.44995968 +1 3.99032788 +1 -1.32415627 +1
F 0.76869244 +1 0.78513615 +1 -2.09690964 +1
F -4.56079815 +1 0.54953278 +1 -2.28601029 +1
F 2.18358005 +1 3.28153989 +1 -2.71568988 +1
F -4.04321074 +1 3.47695061 +1 -2.38924787 +1
F 0.59981645 +1 2.48581955 +1 -0.45036633 +1
F -2.44235079 +1 1.32084817 +1 -1.57815603 +1
Pb 0.06159972 +1 5.44269995 +1 -5.06722166 +1
Pb -3.24010758 +1 4.40771867 +1 -6.08080826 +1
Pb -0.36209003 +1 1.93171034 +1 -5.96484084 +1
Pb -2.78868897 +1 5.25514584 +1 -2.48812412 +1
F -1.06607896 +1 4.07097589 +1 -6.38718392 +1
F -1.48876641 +1 6.53264488 +1 -3.83056306 +1
F 0.67591587 +1 3.38221890 +1 -4.65452484 +1
F -4.58069239 +1 3.04806446 +1 -4.87434679 +1
F 2.14573364 +1 5.82831329 +1 -5.24167255 +1
F -4.12569480 +1 6.03401008 +1 -5.05398311 +1
F 0.52254062 +1 5.02467362 +1 -2.94011639 +1
F -2.47204473 +1 3.86822022 +1 -4.12143366 +1
Pb 3.06956197 +1 3.81984593 +1 3.67206220 +1
Pb -0.23491550 +1 2.79814590 +1 2.60573045 +1
Pb 2.58149084 +1 0.28632507 +1 2.67390190 +1
Pb 0.17755394 +1 3.62824024 +1 5.99669866 +1
F 1.94273582 +1 2.49256300 +1 2.25098921 +1
F 1.55690552 +1 4.97323283 +1 4.80089798 +1
F 3.67812845 +1 1.73660850 +1 4.04766559 +1
F -1.56502312 +1 1.51646938 +1 3.75355360 +1
F 5.05629395 +1 4.36947658 +1 4.18240925 +1
F -0.63235729 +1 4.29530576 +1 4.07899954 +1
F 3.41253759 +1 3.32924636 +1 5.76295151 +1
F 0.62494988 +1 2.15723655 +1 4.50401233 +1
Pb 3.05593693 +1 6.36238788 +1 1.10309932 +1
Pb -0.27712674 +1 5.36050709 +1 0.06886633 +1
Pb 2.56087873 +1 2.89898227 +1 0.23414191 +1
Pb 0.23584803 +1 6.20971232 +1 3.51347426 +1
F 1.89598149 +1 4.94929825 +1 -0.35628606 +1
F 1.54312973 +1 7.55027680 +1 2.23969884 +1
F 3.71958863 +1 4.25292940 +1 1.51589077 +1
F -1.63763282 +1 4.10709758 +1 1.32052132 +1
F 5.03377733 +1 6.86793406 +1 1.62918606 +1
F -0.64134335 +1 6.81914136 +1 1.57827258 +1
F 3.41391822 +1 5.94197629 +1 3.19490142 +1
F 0.59188245 +1 4.75563331 +1 1.96779086 +1
Pb 3.03790203 +1 8.90366371 +1 -1.44891731 +1
Pb -0.30642499 +1 7.90310850 +1 -2.50946064 +1
Pb 2.52032315 +1 5.44029503 +1 -2.36681079 +1
Pb 0.21097858 +1 8.73743690 +1 0.99166800 +1
F 1.89327947 +1 7.46708448 +1 -2.86245257 +1
F 1.45663958 +1 10.00167089 +1 -0.31061645 +1
F 3.69225934 +1 6.75320037 +1 -1.04165781 +1
F -1.59270304 +1 6.66219714 +1 -1.20007744 +1
F 5.02822858 +1 9.39405577 +1 -0.91144788 +1
F -1.12024827 +1 9.51401846 +1 -1.41687657 +1
F 3.42427252 +1 8.43863257 +1 0.65057187 +1
F 0.53935187 +1 7.31128551 +1 -0.55485354 +1
Tv -0.00875501 +1 7.67054869 +1 -7.59496253 +1
Tv 5.81632377 +1 7.05236233 +1 7.18891804 +1
Tv 5.63850915 +1 -2.29033296 +1 -2.35206321 +1