SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:14:40 2021
No. of days remaining = 363
Empirical Formula: Pb32 Cl64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) chloride (PbCl2)
h=-85.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1957.76938 KCAL/MOL = -8191.30708 KJ/MOL
H.o.F. per unit cell = -61.18029 KCAL, for 32 unit cells, unit cell = Pb1 Cl2
TOTAL ENERGY = -20087.22956 EV
ELECTRONIC ENERGY = -45846175.06109 EV
CORE-CORE REPULSION = 45826087.83153 EV
VOLUME OF UNIT CELL = 364.476 CUBIC ANGSTROMS
DENSITY = 5.068 GRAMS/CC
A = 8.460 ANGSTROMS
B = 5.709 ANGSTROMS
C = 7.547 ANGSTROMS
ALPHA = 89.645 DEGREES
BETA = 89.930 DEGREES
GAMMA = 90.126 DEGREES
VOLUME OF CLUSTER = 2915.80870 ANGSTROMS**3 = 1755.940 CM**3/MOLE
GRADIENT NORM = 4.55184 = 0.46457 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.854992 EV
HOMO LUMO ENERGIES (EV) = -9.855 -0.628
MOLECULAR WEIGHT = 8899.3920
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.02 GPa
Tv( 98) Pressure: -0.03 GPa
Tv( 99) Pressure: -0.04 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 21 MINUTES AND 33.512 SECONDS
COMPUTATION TIME = 21 MINUTES AND 22.071 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(ii) chloride (PbCl2)
h=-85.9 hr=crc
Pb 0.37673140 +1 -0.52665721 +1 0.98448460 +1
Pb 3.33049123 +1 3.20459484 +1 0.40108767 +1
Pb -1.62971717 +1 4.38128242 +1 0.95630148 +1
Cl 2.33811927 +1 -0.19254152 +1 -0.46156466 +1
Cl 5.95790132 +1 1.86977854 +1 2.15892036 +1
Cl 1.35675144 +1 2.87113170 +1 1.83864954 +1
Cl -2.23183749 +1 0.82087419 +1 -0.82471150 +1
Cl 0.19180994 +1 -1.34170916 +1 -2.90526840 +1
Cl 7.39518049 +1 -1.20023578 +1 1.58194282 +1
Cl 1.31819013 +1 -2.68578819 +1 1.63455454 +1
Cl 3.11854586 +1 0.31076886 +1 3.28589412 +1
Pb 5.22030400 +1 -1.70718442 +1 0.59345830 +1
Pb 7.15946972 +1 -4.12189029 +1 4.49775758 +1
Pb 10.14626989 +1 -0.35860565 +1 3.85435492 +1
Pb 5.29351848 +1 0.81370619 +1 4.27906276 +1
Cl 9.10953659 +1 -3.78313322 +1 3.03623420 +1
Cl 13.18516833 +1 -1.60200993 +1 5.01715604 +1
Cl 8.18646330 +1 -0.70636051 +1 5.30384564 +1
Cl 4.56292075 +1 -2.75977480 +1 2.72047074 +1
Cl 6.98007204 +1 -4.94347006 +1 0.62372614 +1
Cl 14.17114882 +1 -4.86520686 +1 5.18464099 +1
Cl 8.10809340 +1 -6.27430410 +1 5.16661942 +1
Cl 10.08724131 +1 -3.22697926 +1 6.52143336 +1
Pb 11.99852703 +1 -5.31389549 +1 4.14573377 +1
Pb 3.33674857 +1 0.36177789 +1 -3.81254195 +1
Pb 6.29396199 +1 4.11099922 +1 -4.38698630 +1
Pb 1.33930119 +1 5.29392541 +1 -3.82931567 +1
Cl 5.30136309 +1 0.71114346 +1 -5.25189660 +1
Cl 8.92119273 +1 2.77720712 +1 -2.64133142 +1
Cl 4.31684388 +1 3.77373624 +1 -2.95818525 +1
Cl 0.72860751 +1 1.70353607 +1 -5.62865053 +1
Cl 3.16020046 +1 -0.44754382 +1 -7.70943425 +1
Cl 10.36619245 +1 -0.29828536 +1 -3.20318639 +1
Cl 4.28943106 +1 -1.78851247 +1 -3.15644486 +1
Cl 6.08665113 +1 1.21735561 +1 -1.51122958 +1
Pb 8.18866602 +1 -0.80011794 +1 -4.19283158 +1
Pb 10.14142337 +1 -3.21281656 +1 -0.29353238 +1
Pb 13.13273594 +1 0.54025820 +1 -0.93046592 +1
Pb 8.26445164 +1 1.71746113 +1 -0.52059395 +1
Cl 12.09640925 +1 -2.87090306 +1 -1.74476735 +1
Cl 16.15237996 +1 -0.69837788 +1 0.22389597 +1
Cl 11.16937661 +1 0.19708954 +1 0.51637040 +1
Cl 7.53498598 +1 -1.84932833 +1 -2.06447407 +1
Cl 9.94918207 +1 -4.01951752 +1 -4.16577428 +1
Cl 17.13484241 +1 -3.95847254 +1 0.40558950 +1
Cl 11.07555947 +1 -5.36865965 +1 0.36856692 +1
Cl 13.06037301 +1 -2.33643081 +1 1.73222214 +1
Pb 14.97499872 +1 -4.41845423 +1 -0.64357277 +1
Pb 2.61351717 +1 6.20099780 +1 3.61175366 +1
Pb 5.58695626 +1 9.95999244 +1 2.94134430 +1
Pb 0.74360227 +1 11.14353623 +1 3.31282123 +1
Cl 4.58839261 +1 6.56727159 +1 2.18621916 +1
Cl 8.18272521 +1 8.61256392 +1 4.74242697 +1
Cl 3.62178529 +1 9.61036588 +1 4.38193384 +1
Cl 0.01823989 +1 7.54098868 +1 1.76457893 +1
Cl 2.44529735 +1 5.39871880 +1 -0.18621978 +1
Cl 9.63015503 +1 5.54330791 +1 4.18613222 +1
Cl 3.53394540 +1 4.02836492 +1 4.24412817 +1
Cl 5.36295344 +1 7.04819293 +1 5.88902710 +1
Pb 7.45638333 +1 5.02684680 +1 3.20071180 +1
Pb 9.40138104 +1 2.62895195 +1 7.10163742 +1
Pb 12.38119476 +1 6.36363931 +1 6.46470371 +1
Pb 7.54041805 +1 7.55162142 +1 6.86957160 +1
Cl 11.35850069 +1 2.97680395 +1 5.64521305 +1
Cl 14.96583887 +1 4.99745878 +1 8.27832958 +1
Cl 10.43025288 +1 6.01318774 +1 7.92491182 +1
Cl 6.80209516 +1 3.97272833 +1 5.32704424 +1
Cl 9.22182695 +1 1.80799325 +1 3.22296846 +1
Cl 16.41318445 +1 1.92329547 +1 7.72590796 +1
Cl 10.35799371 +1 0.46370329 +1 7.69967768 +1
Cl 12.14360350 +1 3.42898013 +1 9.40663399 +1
Pb 14.23147880 +1 1.42320445 +1 6.74197063 +1
Pb 5.58657592 +1 7.11054747 +1 -1.18048550 +1
Pb 8.57605298 +1 10.87078338 +1 -1.84926381 +1
Pb 3.72157087 +1 12.03349855 +1 -1.47870056 +1
Cl 7.55527342 +1 7.47409894 +1 -2.61275686 +1
Cl 11.15619978 +1 9.50995665 +1 -0.04728934 +1
Cl 6.61636438 +1 10.51062309 +1 -0.40444854 +1
Cl 2.98759470 +1 8.44527387 +1 -3.03656506 +1
Cl 5.41141497 +1 6.30196774 +1 -4.98271522 +1
Cl 12.60360210 +1 6.44054555 +1 -0.60755286 +1
Cl 6.50456666 +1 4.93464966 +1 -0.55421148 +1
Cl 8.33347423 +1 7.94169423 +1 1.09694240 +1
Pb 10.42532368 +1 5.93028332 +1 -1.59698999 +1
Pb 12.37948379 +1 3.53536215 +1 2.30725191 +1
Pb 15.35222997 +1 7.28749644 +1 1.67316052 +1
Pb 10.50957746 +1 8.45651170 +1 2.07820139 +1
Cl 14.34519546 +1 3.89124796 +1 0.86659791 +1
Cl 17.92748041 +1 5.89713331 +1 3.48458963 +1
Cl 13.39772122 +1 6.92530221 +1 3.12369193 +1
Cl 9.77202954 +1 4.87072130 +1 0.52560818 +1
Cl 12.19597339 +1 2.70370845 +1 -1.56779769 +1
Cl 19.38730583 +1 2.82928443 +1 2.93436676 +1
Cl 13.32457051 +1 1.36723286 +1 2.91027838 +1
Cl 15.11459324 +1 4.33074759 +1 4.62346726 +1
Pb 17.21040661 +1 2.32826908 +1 1.94357194 +1
Tv 13.56954242 +1 -7.19839574 +1 7.09317230 +1
Tv 5.93894186 +1 1.81295814 +1 -9.58158940 +1
Tv 4.44785715 +1 13.45714521 +1 5.19162289 +1