SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:42:00 2021
No. of days remaining = 363
Empirical Formula: La12 I36 = 48 atoms
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum(iii) triiodide (LaI3)
h=-159.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2110.73101 KCAL/MOL = -8831.29856 KJ/MOL
H.o.F. per unit cell = -175.89425 KCAL, for 12 unit cells, unit cell = La1 I3
TOTAL ENERGY = -8589.09422 EV
ELECTRONIC ENERGY = -18960243.40404 EV
CORE-CORE REPULSION = 18951654.30982 EV
VOLUME OF UNIT CELL = 565.414 CUBIC ANGSTROMS
DENSITY = 6.104 GRAMS/CC
A = 10.770 ANGSTROMS
B = 4.091 ANGSTROMS
C = 12.832 ANGSTROMS
ALPHA = 89.903 DEGREES
BETA = 90.238 DEGREES
GAMMA = 89.893 DEGREES
VOLUME OF CLUSTER = 1696.24291 ANGSTROMS**3 = 1021.501 CM**3/MOLE
GRADIENT NORM = 12.18268 = 1.75842 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 10.288086 EV
HOMO LUMO ENERGIES (EV) = -10.288 -1.481
MOLECULAR WEIGHT = 6235.4340
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.33 GPa
Tv( 50) Pressure: -0.06 GPa
Tv( 51) Pressure: -0.14 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 16 MINUTES AND 41.121 SECONDS
COMPUTATION TIME = 16 MINUTES AND 34.377 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum(iii) triiodide (LaI3)
h=-159.9 hr=crc
La -0.02083410 +1 0.26200113 +1 -0.45723519 +1
La 5.34518244 +1 2.37777342 +1 -0.17100134 +1
La -0.12883121 +1 -1.86269961 +1 -6.85448070 +1
I 5.28180903 +1 4.39133008 +1 -2.41669392 +1
I -0.06126352 +1 -3.88286949 +1 -4.60013683 +1
I 5.20583672 +1 -1.82134877 +1 -8.76746705 +1
I 0.05462215 +1 -1.75806979 +1 1.79651313 +1
I 3.49511215 +1 0.33134312 +1 1.09040294 +1
I 1.72025957 +1 0.19214521 +1 -8.11354048 +1
I -3.46685028 +1 0.25566466 +1 1.26735050 +1
I -2.07691001 +1 0.14998742 +1 -8.01330836 +1
I 3.38471706 +1 -1.80699959 +1 -5.30034255 +1
I 1.83212397 +1 2.30968785 +1 -1.72266473 +1
I -3.58080335 +1 -1.88176073 +1 -5.12029306 +1
I -1.96715064 +1 2.26628394 +1 -1.62490508 +1
La 5.23368680 +1 0.24249722 +1 -6.57255492 +1
La -0.05729172 +1 4.35042752 +1 -0.51775339 +1
La 5.31293823 +1 6.46219911 +1 -0.19846721 +1
La -0.16507476 +1 2.22830555 +1 -6.90252682 +1
I 5.24212513 +1 8.48436741 +1 -2.42979655 +1
I -0.09875903 +1 0.20869925 +1 -4.65439378 +1
I 5.16997150 +1 2.28069782 +1 -8.79682531 +1
I 0.01816411 +1 2.34622892 +1 1.74047932 +1
I 3.46487147 +1 4.41650773 +1 1.05182423 +1
I 1.68430837 +1 4.28553181 +1 -8.13928257 +1
I -3.50627735 +1 4.33849945 +1 1.22826076 +1
I -2.10870775 +1 4.24656760 +1 -8.03869006 +1
I 3.35230798 +1 2.27032331 +1 -5.34368375 +1
I 1.79325034 +1 6.40682663 +1 -1.75444454 +1
I -3.61878055 +1 2.19330484 +1 -5.16687938 +1
I -2.00038711 +1 6.36431317 +1 -1.65557058 +1
La 5.20668774 +1 4.33281257 +1 -6.57430554 +1
La -0.09127172 +1 8.43966527 +1 -0.52514264 +1
La 5.27260900 +1 10.55230405 +1 -0.21569881 +1
La -0.19782573 +1 6.31708231 +1 -6.91401062 +1
I 5.20126898 +1 12.56280353 +1 -2.47083535 +1
I -0.13028774 +1 4.28834100 +1 -4.68230999 +1
I 5.13606073 +1 6.36659717 +1 -8.81271742 +1
I -0.01948113 +1 6.41600830 +1 1.70212498 +1
I 3.42738997 +1 8.49372038 +1 1.02700986 +1
I 1.64234388 +1 8.36451807 +1 -8.17697118 +1
I -3.54348998 +1 8.42018648 +1 1.20340244 +1
I -2.14377975 +1 8.32647106 +1 -8.07874713 +1
I 3.31923006 +1 6.36757496 +1 -5.36958668 +1
I 1.75143296 +1 10.48983749 +1 -1.78278636 +1
I -3.65270418 +1 6.29254343 +1 -5.19041805 +1
I -2.03379195 +1 10.44773381 +1 -1.68565206 +1
La 5.16759376 +1 8.42752123 +1 -6.61749738 +1
Tv 10.76619626 +1 0.11599255 +1 -0.27680680 +1
Tv -0.11224574 +1 12.27194983 +1 -0.11869874 +1
Tv 0.27481068 +1 0.14828904 +1 12.82866749 +1