SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:36:14 2021
No. of days remaining = 365
Empirical Formula: O48 Pb20 P12 Cl4 = 84 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyromorphite (Pb5(PO4)3(Cl))
h=-980 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3909.89992 KCAL/MOL = -16359.02127 KJ/MOL
H.o.F. per unit cell = -977.47498 KCAL, for 4 unit cells, unit cell = O12 Pb5 P3 Cl1
TOTAL ENERGY = -19275.28195 EV
ELECTRONIC ENERGY = -55347447.48560 EV
CORE-CORE REPULSION = 55328172.20364 EV
VOLUME OF UNIT CELL = 669.963 CUBIC ANGSTROMS
DENSITY = 6.724 GRAMS/CC
A = 7.572 ANGSTROMS
B = 10.423 ANGSTROMS
C = 9.942 ANGSTROMS
ALPHA = 121.162 DEGREES
BETA = 90.068 DEGREES
GAMMA = 86.716 DEGREES
VOLUME OF CLUSTER = 1339.92522 ANGSTROMS**3 = 806.921 CM**3/MOLE
GRADIENT NORM = 4.69160 = 0.51190 PER ATOM
NO. OF FILLED LEVELS = 228
IONIZATION POTENTIAL = 7.077594 EV
HOMO LUMO ENERGIES (EV) = -7.078 0.715
MOLECULAR WEIGHT = 5425.4683
Pressure required to constrain translation vectors
Tv( 85) Pressure: -0.03 GPa
Tv( 86) Pressure: -0.02 GPa
Tv( 87) Pressure: -0.03 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 9 MINUTES AND 21.230 SECONDS
COMPUTATION TIME = 8 MINUTES AND 58.955 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyromorphite (Pb5(PO4)3(Cl))
h=-980 hr=guess
Pb 0.06721233 +1 0.15066422 +1 0.01804603 +1
Pb -3.26629655 +1 0.39389981 +1 2.64946340 +1
P 3.60663325 +1 1.13006688 +1 -0.04797102 +1
O 2.57470642 +1 0.24269452 +1 0.68074951 +1
O 2.94092965 +1 2.25339174 +1 -0.83326321 +1
O 4.38473465 +1 0.37879911 +1 -1.19533948 +1
Cl -4.53242975 +1 -2.09815125 +1 3.14173261 +1
O 2.46629385 +1 -2.09134512 +1 -5.13803533 +1
Pb 1.59603120 +1 3.94221736 +1 -0.34748440 +1
P -0.19887462 +1 -1.72623006 +1 3.19176240 +1
O -0.33052398 +1 -0.35793732 +1 2.45377308 +1
O 1.31249416 +1 -2.06667971 +1 3.34885773 +1
O -2.99752484 +1 -5.48034980 +1 -1.52957361 +1
O -0.78859888 +1 -2.93250214 +1 2.43289209 +1
Pb 2.92259553 +1 -1.77438687 +1 1.74041722 +1
P -1.78133023 +1 3.05468203 +1 1.03118980 +1
O -0.54777844 +1 2.12507409 +1 1.25706841 +1
O -3.09415552 +1 2.26183085 +1 1.35136901 +1
O -1.78860904 +1 3.51554176 +1 -0.42743624 +1
O -3.96844935 +1 0.42189663 +1 -4.18296567 +1
Pb 0.59810939 +1 1.66857740 +1 3.19663580 +1
Pb 6.15876259 +1 4.00653369 +1 -0.40670726 +1
Pb 4.49458668 +1 1.61862441 +1 -3.37741773 +1
Pb 2.98231655 +1 -2.17543841 +1 -2.98825758 +1
Pb -2.28142496 +1 -3.36359790 +1 0.87887750 +1
Pb -1.89306433 +1 2.25685973 +1 -2.35265565 +1
O -0.66752674 +1 -3.08387633 +1 -0.74198206 +1
O -2.05890197 +1 0.40434470 +1 -1.06133369 +1
O 1.61249420 +1 -0.50680015 +1 -2.52911561 +1
O 3.64749365 +1 0.30649272 +1 4.08000517 +1
O -3.32725866 +1 -0.86743634 +1 0.72193101 +1
O 2.12089773 +1 3.87788725 +1 1.79918262 +1
O 1.42469950 +1 -2.22965000 +1 0.19353313 +1
O -1.13787015 +1 2.32269113 +1 4.57043931 +1
O 0.17653626 +1 1.36941244 +1 -2.16568466 +1
Cl -5.65357126 +1 -4.04525567 +1 0.08717114 +1
P 0.84122856 +1 -3.43169423 +1 -0.57110661 +1
O 0.94535752 +1 -4.80617066 +1 0.16869951 +1
P -3.36984573 +1 -0.39541247 +1 -0.73615182 +1
O -4.61359913 +1 0.51802134 +1 -0.93315360 +1
P 0.96736560 +1 0.63016636 +1 -3.31409775 +1
O 2.00545949 +1 1.52557779 +1 -4.02169240 +1
Pb 2.28985757 +1 4.12085100 +1 6.04071356 +1
Pb -1.01214748 +1 4.48129469 +1 8.79527867 +1
P 5.82245098 +1 5.18799617 +1 6.08873179 +1
O 4.83170462 +1 4.25182801 +1 6.80628839 +1
O 5.07636177 +1 6.24129765 +1 5.27918281 +1
O 6.65497340 +1 4.47250900 +1 4.94931954 +1
Cl -2.34080050 +1 1.69962621 +1 9.17582851 +1
O 4.71428532 +1 1.65619642 +1 0.87639812 +1
Pb 3.83937077 +1 8.01766633 +1 5.74379328 +1
P 2.02442340 +1 2.25892193 +1 9.22320539 +1
O 1.90139827 +1 3.62364584 +1 8.48274643 +1
O 3.53782221 +1 1.90862121 +1 9.36661370 +1
O -0.83626707 +1 -1.60437578 +1 4.57081463 +1
O 1.41489831 +1 1.04178409 +1 8.50712205 +1
Pb 5.13761724 +1 2.17529228 +1 7.73420465 +1
P 0.46962225 +1 7.05946977 +1 7.08526199 +1
O 1.70936291 +1 6.14179593 +1 7.29116776 +1
O -0.84483820 +1 6.27634487 +1 7.46641664 +1
O 0.40198857 +1 7.48554669 +1 5.62143108 +1
O -1.79241095 +1 4.28954588 +1 1.93179275 +1
Pb 2.87471169 +1 5.63919071 +1 9.20474820 +1
Pb 8.37443817 +1 8.00113750 +1 5.60834398 +1
Pb 6.72895749 +1 5.55806137 +1 2.74681456 +1
Pb 5.18095376 +1 1.63168520 +1 3.02175171 +1
Pb -0.06912776 +1 0.52492466 +1 6.96564102 +1
Pb 0.35735506 +1 6.18250936 +1 3.70151203 +1
O 1.53062446 +1 0.82040533 +1 5.33677751 +1
O 0.17846407 +1 4.35309939 +1 5.06158316 +1
O 3.95338918 +1 3.41209650 +1 3.50506160 +1
O 5.91638067 +1 4.31420138 +1 10.21065062 +1
O -1.13377608 +1 3.17799793 +1 6.90313191 +1
O 4.28720382 +1 8.00484406 +1 7.89504656 +1
O 3.66720530 +1 1.68332962 +1 6.17793634 +1
O 1.07887523 +1 6.25956416 +1 10.50850906 +1
O 2.38467740 +1 5.19080190 +1 3.86020360 +1
Cl -3.40739930 +1 -0.19003717 +1 6.14459628 +1
P 3.04329167 +1 0.46555054 +1 5.47393669 +1
O 3.16597758 +1 -0.88929535 +1 6.23165895 +1
P -1.14139119 +1 3.58480835 +1 5.43238267 +1
O -2.36709222 +1 4.51953839 +1 5.18425063 +1
P 3.20008540 +1 4.47088123 +1 2.71143565 +1
O 4.19340582 +1 5.40378748 +1 1.98700096 +1
Tv 4.41950042 +1 7.88837332 +1 12.14841575 +1
Tv -9.70991348 +1 0.93078722 +1 3.67235887 +1
Tv 3.93776757 +1 6.92755813 +1 -5.94558057 +1