SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:47:53 2021
No. of days remaining = 363
Empirical Formula: Pb32 Te32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead telluride (PbTe) (ICSD 648616)
h=-16.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -108.42180 KCAL/MOL = -453.63680 KJ/MOL
H.o.F. per unit cell = -3.38818 KCAL, for 32 unit cells, unit cell = Pb1 Te1
TOTAL ENERGY = -11203.58414 EV
ELECTRONIC ENERGY = -23379898.30274 EV
CORE-CORE REPULSION = 23368694.71860 EV
VOLUME OF UNIT CELL = 226.279 CUBIC ANGSTROMS
DENSITY = 9.828 GRAMS/CC
A = 6.093 ANGSTROMS
B = 6.094 ANGSTROMS
C = 6.094 ANGSTROMS
ALPHA = 90.004 DEGREES
BETA = 89.999 DEGREES
GAMMA = 90.002 DEGREES
VOLUME OF CLUSTER = 1810.23587 ANGSTROMS**3 = 1090.149 CM**3/MOLE
GRADIENT NORM = 2.37742 = 0.29718 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 5.829707 EV
HOMO LUMO ENERGIES (EV) = -5.830 1.210
MOLECULAR WEIGHT = 10713.6000
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.04 GPa
Tv( 66) Pressure: 0.02 GPa
Tv( 67) Pressure: 0.04 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 45.123 SECONDS
COMPUTATION TIME = 44.749 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead telluride (PbTe) (ICSD 648616)
h=-16.9 hr=crc
Pb 0.12964046 +1 0.07543809 +1 0.05193844 +1
Pb -4.17635291 +1 0.07621943 +1 0.05300140 +1
Pb -2.02304432 +1 -3.65416012 +1 0.05333660 +1
Pb -2.02328186 +1 -1.16768030 +1 -3.46325767 +1
Te -4.17894617 +1 -2.41176030 +1 -1.70534021 +1
Te 0.13291773 +1 -2.41328132 +1 -1.70617784 +1
Te -2.02343677 +1 1.32282299 +1 -1.70670715 +1
Te -2.02279268 +1 -1.16737263 +1 1.81498855 +1
Pb 4.43801839 +1 2.56199690 +1 -3.46672129 +1
Pb 0.13130941 +1 2.56230916 +1 -3.46652541 +1
Pb 2.28457713 +1 -1.16853118 +1 -3.46705620 +1
Pb 2.28454330 +1 1.31932938 +1 -6.98157528 +1
Te 0.12872773 +1 0.07411432 +1 -5.22488145 +1
Te 4.44094410 +1 0.07373138 +1 -5.22463815 +1
Te 2.28474134 +1 3.80936962 +1 -5.22602015 +1
Te 2.28463148 +1 1.31851512 +1 -1.70436073 +1
Pb 4.43794761 +1 -2.41379824 +1 3.56948823 +1
Pb 0.13254116 +1 -2.41239602 +1 3.57034666 +1
Pb 2.28563293 +1 -6.14239158 +1 3.57143691 +1
Pb 2.28517399 +1 -3.65657535 +1 0.05409287 +1
Te 0.12948590 +1 -4.90035919 +1 1.81197946 +1
Te 4.44158154 +1 -4.90192022 +1 1.81135902 +1
Te 2.28539913 +1 -1.16603914 +1 1.80960566 +1
Te 2.28570056 +1 -3.65642850 +1 5.33228499 +1
Pb 8.74623498 +1 0.07271396 +1 0.05112290 +1
Pb 4.44020246 +1 0.07395216 +1 0.05087345 +1
Pb 6.59320137 +1 -3.65701033 +1 0.05090493 +1
Pb 6.59331327 +1 -1.16974902 +1 -3.46438104 +1
Te 4.43716788 +1 -2.41437223 +1 -1.70732578 +1
Te 8.74945195 +1 -2.41549386 +1 -1.70749953 +1
Te 6.59359251 +1 1.32096121 +1 -1.70800465 +1
Te 6.59338841 +1 -1.16986242 +1 1.81267989 +1
Pb 0.12951145 +1 5.05067695 +1 3.56986005 +1
Pb -4.17513619 +1 5.05218038 +1 3.57034989 +1
Pb -2.02267629 +1 1.32172746 +1 3.57045783 +1
Pb -2.02375204 +1 3.80862223 +1 0.05406289 +1
Te -4.17939702 +1 2.56410325 +1 1.81207173 +1
Te 0.13339256 +1 2.56279595 +1 1.81097151 +1
Te -2.02351251 +1 6.29869835 +1 1.81060519 +1
Te -2.02298756 +1 3.80805204 +1 5.33304036 +1
Pb 4.43731135 +1 7.53770181 +1 0.05121116 +1
Pb 0.13240173 +1 7.53804045 +1 0.05096835 +1
Pb 2.28557951 +1 3.80718024 +1 0.05078344 +1
Pb 2.28524848 +1 6.29477735 +1 -3.46377801 +1
Te 0.12878707 +1 5.04983361 +1 -1.70724359 +1
Te 4.44191572 +1 5.04953008 +1 -1.70691205 +1
Te 2.28469553 +1 8.78545102 +1 -1.70826087 +1
Te 2.28503961 +1 6.29340487 +1 1.81346626 +1
Pb 4.43810576 +1 2.56210597 +1 7.08716616 +1
Pb 0.13300353 +1 2.56351875 +1 7.08798902 +1
Pb 2.28639517 +1 -1.16639921 +1 7.08756446 +1
Pb 2.28540384 +1 1.31966645 +1 3.57128122 +1
Te 0.12966737 +1 0.07551561 +1 5.32876615 +1
Te 4.44240866 +1 0.07424456 +1 5.32785778 +1
Te 2.28605383 +1 3.81002077 +1 5.32796427 +1
Te 2.28573822 +1 1.31911655 +1 8.85032370 +1
Pb 8.74576132 +1 5.04878166 +1 3.56821079 +1
Pb 4.44080574 +1 5.04955766 +1 3.56867149 +1
Pb 6.59503899 +1 1.31886240 +1 3.56829004 +1
Pb 6.59414563 +1 3.80601773 +1 0.05306779 +1
Te 4.43785200 +1 2.56138921 +1 1.80995713 +1
Te 8.75102172 +1 2.56037836 +1 1.80957306 +1
Te 6.59363567 +1 6.29702646 +1 1.80912414 +1
Te 6.59355994 +1 3.80502333 +1 5.33118009 +1
Tv 8.61725411 +1 4.97411527 +1 -7.03704049 +1
Tv 8.61792478 +1 -4.97657510 +1 7.03611854 +1
Tv 0.00120938 +1 9.95177899 +1 7.03568602 +1