SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:47:52 2021
No. of days remaining = 363
Empirical Formula: Pb32 Se32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead selenide (PbSe) (ICSD 648528)
h=-24.6 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1153.74582 KCAL/MOL = -4827.27251 KJ/MOL
H.o.F. per unit cell = -36.05456 KCAL, for 32 unit cells, unit cell = Pb1 Se1
TOTAL ENERGY = -8092.23881 EV
ELECTRONIC ENERGY = -23387012.41107 EV
CORE-CORE REPULSION = 23378920.17226 EV
VOLUME OF UNIT CELL = 219.099 CUBIC ANGSTROMS
DENSITY = 8.675 GRAMS/CC
A = 6.070 ANGSTROMS
B = 6.008 ANGSTROMS
C = 6.155 ANGSTROMS
ALPHA = 99.672 DEGREES
BETA = 87.965 DEGREES
GAMMA = 97.984 DEGREES
VOLUME OF CLUSTER = 1752.79248 ANGSTROMS**3 = 1055.556 CM**3/MOLE
GRADIENT NORM = 3.71295 = 0.46412 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 7.377039 EV
HOMO LUMO ENERGIES (EV) = -7.377 -2.692
MOLECULAR WEIGHT = 9157.1200
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.02 GPa
Tv( 67) Pressure: -0.05 GPa
SCF CALCULATIONS = 36
WALL-CLOCK TIME = 3 MINUTES AND 59.031 SECONDS
COMPUTATION TIME = 3 MINUTES AND 57.716 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead selenide (PbSe) (ICSD 648528)
h=-24.6 hr=guess
Pb 0.20326282 +1 -0.03310036 +1 -0.36039049 +1
Pb -4.12173064 +1 0.64398573 +1 0.79536128 +1
Pb -1.54248856 +1 -4.78009261 +1 0.50968819 +1
Pb -2.10956676 +1 -1.55199928 +1 -3.15069647 +1
Se -3.35016691 +1 -2.53218116 +1 -1.16601089 +1
Se 0.56989929 +1 -2.71983462 +1 -1.62032597 +1
Se -1.71489327 +1 1.91637375 +1 -1.55564484 +1
Se -1.46178127 +1 -1.08434688 +1 1.94000609 +1
Pb 4.21407228 +1 2.72656121 +1 -3.99275629 +1
Pb -0.13157298 +1 3.37747940 +1 -2.85784155 +1
Pb 2.45129172 +1 -2.07297195 +1 -3.15344152 +1
Pb 1.88776448 +1 1.16862808 +1 -6.81694915 +1
Se 0.65387888 +1 0.20265733 +1 -4.82408028 +1
Se 4.56516773 +1 0.05250975 +1 -5.27064995 +1
Se 2.29682084 +1 4.66687532 +1 -5.21169224 +1
Se 2.54279231 +1 1.65388770 +1 -1.71052973 +1
Pb 3.76442284 +1 -2.81729682 +1 3.26538920 +1
Pb 0.08588964 +1 -2.72048228 +1 3.06790125 +1
Pb 2.27916241 +1 -7.52001726 +1 4.97179214 +1
Pb 2.05599563 +1 -4.07510020 +1 -0.09762724 +1
Se 0.63302870 +1 -4.89373747 +1 1.86171098 +1
Se 4.34030062 +1 -6.09900375 +1 2.18535690 +1
Se 2.72180598 +1 -0.70604816 +1 1.43708017 +1
Se 2.32281915 +1 -5.06045998 +1 5.47529673 +1
Pb 7.76142550 +1 -0.05756982 +1 -0.37854933 +1
Pb 4.08110847 +1 -0.00251219 +1 -0.60055259 +1
Pb 6.28436344 +1 -4.78671170 +1 1.30221022 +1
Pb 6.04505392 +1 -1.32195984 +1 -3.76128998 +1
Se 4.63263043 +1 -2.17093209 +1 -1.81064997 +1
Se 8.33853048 +1 -3.35323607 +1 -1.45897556 +1
Se 6.72967849 +1 2.08899114 +1 -2.17932429 +1
Se 6.31933421 +1 -2.32949043 +1 1.81811623 +1
Pb -0.36534578 +1 5.01804325 +1 2.94614006 +1
Pb -4.53029796 +1 5.78868984 +1 4.03691334 +1
Pb -0.81279406 +1 0.98411044 +1 3.20166630 +1
Pb -2.35675400 +1 3.77440774 +1 0.03211703 +1
Se -3.63505459 +1 2.82553113 +1 2.00736615 +1
Se 0.51568051 +1 2.46243265 +1 1.66518468 +1
Se -2.14391640 +1 7.06228225 +1 1.68045080 +1
Se -1.98743971 +1 3.88261296 +1 5.22836945 +1
Pb 3.64075551 +1 7.78225520 +1 -0.67782500 +1
Pb -0.53512411 +1 8.51234542 +1 0.40130723 +1
Pb 3.21109983 +1 3.70692199 +1 -0.43349195 +1
Pb 1.64670649 +1 6.50965438 +1 -3.61293916 +1
Se 0.35497715 +1 5.56134745 +1 -1.64750229 +1
Se 4.50437271 +1 5.22861176 +1 -1.95604040 +1
Se 1.86884135 +1 9.80457487 +1 -2.00066674 +1
Se 2.01507049 +1 6.58479739 +1 1.57337017 +1
Pb 3.37779557 +1 2.29721978 +1 6.61618630 +1
Pb -0.49600952 +1 2.46372083 +1 6.68374068 +1
Pb 1.97861301 +1 -2.22280274 +1 8.06908016 +1
Pb 2.73125961 +1 1.55561155 +1 2.52949218 +1
Se 0.47607874 +1 0.51571860 +1 5.35043681 +1
Se 4.07037913 +1 -0.81177300 +1 5.33906729 +1
Se 2.00890374 +1 4.35975196 +1 4.94917921 +1
Se 1.88900626 +1 0.19168695 +1 8.76070203 +1
Pb 7.37027909 +1 5.05766833 +1 2.96194483 +1
Pb 3.47817679 +1 5.16220308 +1 3.05562910 +1
Pb 5.97760481 +1 0.52825936 +1 4.40595528 +1
Pb 6.73855666 +1 4.35807699 +1 -1.09984943 +1
Se 4.47355832 +1 3.22647423 +1 1.72450604 +1
Se 8.07071462 +1 1.93242461 +1 1.70452776 +1
Se 6.03589773 +1 7.13127136 +1 1.27809571 +1
Se 5.89613479 +1 2.93441060 +1 5.12210044 +1
Tv 7.99948346 +1 5.49856659 +1 -7.29168299 +1
Tv 7.83097419 +1 -6.10392070 +1 6.76710891 +1
Tv -0.62031119 +1 10.45130280 +1 6.47288088 +1