SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:38:23 2021
No. of days remaining = 364
Empirical Formula: Ir16 F48 = 64 atoms
UHF MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) trifluoride (IrF3) (ICSD 16676)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 173.34490 KCAL/MOL = 725.27508 KJ/MOL
H.o.F. per unit cell = 10.83406 KCAL, for 16 unit cells, unit cell = Ir1 F3
TOTAL ENERGY = -27728.95593 EV
ELECTRONIC ENERGY = -113614420.48718 EV
CORE-CORE REPULSION = 113586691.53125 EV
VOLUME OF UNIT CELL = 100.079 CUBIC ANGSTROMS
DENSITY = 8.270 GRAMS/CC
A = 5.838 ANGSTROMS
B = 5.561 ANGSTROMS
C = 5.796 ANGSTROMS
ALPHA = 49.473 DEGREES
BETA = 49.729 DEGREES
GAMMA = 49.365 DEGREES
VOLUME OF CLUSTER = 800.63590 ANGSTROMS**3 = 482.154 CM**3/MOLE
GRADIENT NORM = 4.94916 = 0.61865 PER ATOM
(SZ) = 0.000000
(S**2) = 1.006711
NO. OF ALPHA ELECTRONS = 240
NO. OF BETA ELECTRONS = 240
IONIZATION POTENTIAL = 4.772570 EV
ALPHA SOMO LUMO (EV) = -4.773 0.543
BETA SOMO LUMO (EV) = -4.773 0.537
MOLECULAR WEIGHT = 3987.4432
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.09 GPa
Tv( 66) Pressure: 0.07 GPa
Tv( 67) Pressure: 0.16 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 13 MINUTES AND 12.320 SECONDS
COMPUTATION TIME = 13 MINUTES AND 6.232 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) trifluoride (IrF3) (ICSD 16676)
Ir -0.55978784 +1 0.00987661 +1 0.06089890 +1
Ir -2.97582601 +1 -2.47892978 +1 -1.25287688 +1
F -2.00954032 +1 -0.64258062 +1 -1.37112021 +1
F -1.66254193 +1 1.80509980 +1 0.14943359 +1
F -1.95998868 +1 -0.88629313 +1 1.38186555 +1
F 0.84616335 +1 0.58292315 +1 1.50177007 +1
F 0.48662925 +1 -1.81707005 +1 -0.04581307 +1
F 0.79279297 +1 0.87584444 +1 -1.30081949 +1
Ir 4.54585891 +1 -2.45292505 +1 -1.32129584 +1
Ir 2.15036778 +1 -4.91140181 +1 -2.61860495 +1
F 3.30776946 +1 -3.18302802 +1 -2.85315494 +1
F 3.45096640 +1 -0.64446877 +1 -1.24260776 +1
F 3.21421095 +1 -3.33887738 +1 0.06490713 +1
F 5.77840954 +1 -1.73225616 +1 0.23219350 +1
F 5.62782818 +1 -4.27367939 +1 -1.40813455 +1
F 5.86691809 +1 -1.55748034 +1 -2.71638547 +1
Ir 4.27370148 +1 0.08085566 +1 2.72663027 +1
Ir 1.91728290 +1 -2.42351889 +1 1.38758622 +1
F 3.13495041 +1 -0.72819064 +1 1.14843022 +1
F 3.10215021 +1 1.77916380 +1 2.87532323 +1
F 2.97845589 +1 -0.82014684 +1 4.11473409 +1
F 5.46067552 +1 0.82198682 +1 4.30336354 +1
F 5.58300105 +1 -1.70422077 +1 2.67421373 +1
F 5.62804311 +1 0.93526773 +1 1.35164103 +1
Ir 9.42937997 +1 -2.39447955 +1 1.34291318 +1
Ir 6.98031161 +1 -4.85953469 +1 0.04132715 +1
F 8.04918615 +1 -3.05449563 +1 -0.11581221 +1
F 8.21829240 +1 -0.67448595 +1 1.51727325 +1
F 8.02574116 +1 -3.23931514 +1 2.83964769 +1
F 10.77735733 +1 -1.75194002 +1 2.83096541 +1
F 10.57805703 +1 -4.15408547 +1 1.20650663 +1
F 10.69228402 +1 -1.50212230 +1 -0.04138479 +1
Ir 4.44921930 +1 2.43505261 +1 -1.36529593 +1
Ir 2.08946435 +1 -0.05515377 +1 -2.68184971 +1
F 3.11296964 +1 1.77385498 +1 -2.85936240 +1
F 3.28854460 +1 4.17759938 +1 -1.21066408 +1
F 3.17964078 +1 1.55076575 +1 0.01428176 +1
F 5.82223072 +1 3.10115036 +1 0.09895296 +1
F 5.67089475 +1 0.72619321 +1 -1.56031743 +1
F 5.87613156 +1 3.27168449 +1 -2.86369753 +1
Ir 9.61110778 +1 -0.04581876 +1 -2.75122148 +1
Ir 7.15896220 +1 -2.49043213 +1 -4.03101014 +1
F 8.41820378 +1 -0.81959498 +1 -4.31463957 +1
F 8.32722894 +1 1.75464346 +1 -2.67706312 +1
F 8.26450793 +1 -0.90797254 +1 -1.37541967 +1
F 10.75942341 +1 0.79839335 +1 -1.19282258 +1
F 10.75403244 +1 -1.76177594 +1 -2.90367949 +1
F 10.90350479 +1 0.86306348 +1 -4.14393298 +1
Ir 9.33528046 +1 2.49276858 +1 1.29332034 +1
Ir 6.92240411 +1 -0.00180706 +1 -0.02258175 +1
F 8.12862509 +1 1.75676506 +1 -0.22332136 +1
F 8.31536256 +1 4.19812471 +1 1.38760664 +1
F 8.13931315 +1 1.66201335 +1 2.63853123 +1
F 10.55050428 +1 3.23533997 +1 2.79204335 +1
F 10.35575087 +1 0.79365664 +1 1.20706976 +1
F 10.53769427 +1 3.29951889 +1 -0.05426976 +1
Ir 14.43968502 +1 0.02987465 +1 -0.08459696 +1
Ir 12.05005322 +1 -2.43874970 +1 -1.37673140 +1
F 13.02324843 +1 -0.57791391 +1 -1.50134902 +1
F 13.41977699 +1 1.87467683 +1 -0.00690959 +1
F 13.07610247 +1 -0.85356224 +1 1.25154367 +1
F 15.90095852 +1 0.70004384 +1 1.33412129 +1
F 15.52013247 +1 -1.77893241 +1 -0.14938186 +1
F 15.83734314 +1 0.93161387 +1 -1.39241108 +1
Tv 10.24008263 +1 -4.89733236 +1 -2.73274704 +1
Tv 9.74568184 +1 0.11820494 +1 5.35976744 +1
Tv 10.11395346 +1 4.88425402 +1 -2.86640182 +1