SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:53:39 2021
No. of days remaining = 364
Empirical Formula: I48 Ir16 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) triiodide (IrI3) (ICSD 541775)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 1270.82074 KCAL/MOL = 5317.11399 KJ/MOL
H.o.F. per unit cell = 79.42630 KCAL, for 16 unit cells, unit cell = I3 Ir1
TOTAL ENERGY = -16179.13739 EV
ELECTRONIC ENERGY = -31897537.84803 EV
CORE-CORE REPULSION = 31881358.71064 EV
VOLUME OF UNIT CELL = 668.268 CUBIC ANGSTROMS
DENSITY = 5.695 GRAMS/CC
A = 7.383 ANGSTROMS
B = 12.854 ANGSTROMS
C = 7.430 ANGSTROMS
ALPHA = 89.940 DEGREES
BETA = 108.606 DEGREES
GAMMA = 90.057 DEGREES
VOLUME OF CLUSTER = 2673.07050 ANGSTROMS**3 = 1609.760 CM**3/MOLE
GRADIENT NORM = 9.74884 = 1.21860 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 8.513687 EV
HOMO LUMO ENERGIES (EV) = -8.514 -2.077
MOLECULAR WEIGHT = 9166.9360
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.28 GPa
Tv( 66) Pressure: -0.10 GPa
Tv( 67) Pressure: -0.00 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 27 MINUTES AND 46.563 SECONDS
COMPUTATION TIME = 27 MINUTES AND 35.633 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) triiodide (IrI3) (ICSD 541775)
I -0.14922020 +1 0.34416776 +1 0.17653640 +1
I -4.30625482 +1 0.34700364 +1 0.65520249 +1
I -4.31106869 +1 -8.04031297 +1 0.66908431 +1
I -0.15434069 +1 -8.04417351 +1 0.19355889 +1
I -2.10660406 +1 -6.06547507 +1 3.35583149 +1
I -2.35568794 +1 -6.07269074 +1 -2.50621652 +1
I -2.35708500 +1 -1.63138197 +1 -2.51867490 +1
I -2.09561631 +1 -1.62290543 +1 3.34260254 +1
I -0.21986398 +1 -3.84922002 +1 0.32093930 +1
I -4.23974887 +1 -3.84695221 +1 0.51039508 +1
I -2.16593635 +1 2.58329049 +1 3.48902530 +1
I -2.27680338 +1 2.57558547 +1 -2.67219570 +1
Ir -2.22886330 +1 -1.71475011 +1 0.41405105 +1
Ir -2.23175906 +1 -5.98093482 +1 0.42463515 +1
Ir -0.28699792 +1 -8.14416683 +1 -2.73324017 +1
Ir -0.27957324 +1 0.43133996 +1 -2.75134703 +1
I 4.62020641 +1 0.34549666 +1 5.70919621 +1
I 0.47664476 +1 0.35555826 +1 6.19780783 +1
I 0.46623818 +1 -8.04921404 +1 6.21679035 +1
I 4.60953973 +1 -8.05104958 +1 5.72942093 +1
I 2.66485617 +1 -6.06448681 +1 8.89905383 +1
I 2.40708045 +1 -6.07145183 +1 3.03882278 +1
I 2.41096403 +1 -1.63844123 +1 3.02356134 +1
I 2.68217930 +1 -1.62381203 +1 8.88265263 +1
I 4.54924438 +1 -3.85239694 +1 5.85397271 +1
I 0.53238352 +1 -3.84668424 +1 6.06246841 +1
I 2.61301101 +1 2.58282526 +1 9.03409581 +1
I 2.48323559 +1 2.57234838 +1 2.87122054 +1
Ir 2.54458661 +1 -1.71568785 +1 5.95419123 +1
Ir 2.53819593 +1 -5.98340224 +1 5.96774685 +1
Ir 4.47057526 +1 -8.14596207 +1 2.80152482 +1
Ir 4.48198209 +1 0.42921528 +1 2.78110098 +1
I 3.71956003 +1 0.33746166 +1 -6.16043221 +1
I -0.41993289 +1 0.33915314 +1 -5.68067690 +1
I -0.42066634 +1 -8.06253734 +1 -5.66348460 +1
I 3.71722644 +1 -8.06533977 +1 -6.14531795 +1
I 1.79063752 +1 -6.08347415 +1 -2.97143023 +1
I 1.50377449 +1 -6.08969794 +1 -8.83006218 +1
I 1.50598782 +1 -1.64533248 +1 -8.84301772 +1
I 1.79686580 +1 -1.63462766 +1 -2.98551510 +1
I 3.65861687 +1 -3.86277689 +1 -6.00088420 +1
I -0.35942712 +1 -3.86231425 +1 -5.80602314 +1
I 1.72928378 +1 2.56821026 +1 -2.83175645 +1
I 1.58814375 +1 2.55969952 +1 -9.00372835 +1
Ir 1.64936885 +1 -1.72810730 +1 -5.91258144 +1
Ir 1.64842000 +1 -5.99559506 +1 -5.90128242 +1
Ir 3.57528248 +1 -8.15776592 +1 -9.07351430 +1
Ir 3.58482040 +1 0.41555538 +1 -9.08985602 +1
I 8.48970217 +1 0.33180944 +1 -0.61679723 +1
I 4.34833169 +1 0.33954125 +1 -0.14745959 +1
I 4.34107146 +1 -8.06375457 +1 -0.12744959 +1
I 8.48031593 +1 -8.06654232 +1 -0.59752866 +1
I 6.53793709 +1 -6.07573750 +1 2.56425499 +1
I 6.28280894 +1 -6.09159532 +1 -3.29308132 +1
I 6.29000240 +1 -1.65063128 +1 -3.30927987 +1
I 6.55122879 +1 -1.64136974 +1 2.54731451 +1
I 8.42091783 +1 -3.86637610 +1 -0.46421751 +1
I 4.40327117 +1 -3.86207190 +1 -0.28153640 +1
I 6.48646680 +1 2.56793001 +1 2.68453718 +1
I 6.36573561 +1 2.55608808 +1 -3.44898428 +1
Ir 6.41573258 +1 -1.73052635 +1 -0.37997901 +1
Ir 6.41051319 +1 -5.99658198 +1 -0.36539164 +1
Ir 8.35106540 +1 -8.16117798 +1 -3.52714481 +1
Ir 8.36499588 +1 0.41464478 +1 -3.54775089 +1
Tv 9.47760413 +1 0.00174158 +1 11.32326655 +1
Tv 0.01811958 +1 12.85423432 +1 -0.03386407 +1
Tv 7.75620904 +1 -0.02881970 +1 -12.67469268 +1