SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:17:44 2021
No. of days remaining = 364
Empirical Formula: O48 Ir24 = 72 atoms
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iv) dioxide (IrO2) (ICSD 81028)
h=-65.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1725.18440 KCAL/MOL = -7218.17155 KJ/MOL
H.o.F. per unit cell = -71.88268 KCAL, for 24 unit cells, unit cell = O2 Ir1
TOTAL ENERGY = -22395.39637 EV
ELECTRONIC ENERGY = -87713380.05389 EV
CORE-CORE REPULSION = 87690984.65751 EV
VOLUME OF UNIT CELL = 63.828 CUBIC ANGSTROMS
DENSITY = 11.667 GRAMS/CC
A = 3.434 ANGSTROMS
B = 4.205 ANGSTROMS
C = 4.508 ANGSTROMS
ALPHA = 87.500 DEGREES
BETA = 96.234 DEGREES
GAMMA = 81.197 DEGREES
VOLUME OF CLUSTER = 765.93275 ANGSTROMS**3 = 461.255 CM**3/MOLE
GRADIENT NORM = 4.23393 = 0.49897 PER ATOM
NO. OF FILLED LEVELS = 252
IONIZATION POTENTIAL = -1.602986 EV
HOMO LUMO ENERGIES (EV) = 1.603 5.210
MOLECULAR WEIGHT = 5381.2512
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.11 GPa
Tv( 74) Pressure: -0.04 GPa
Tv( 75) Pressure: -0.08 GPa
SCF CALCULATIONS = 105
WALL-CLOCK TIME = 1 HOUR 48 MINUTES AND 17.680 SECONDS
COMPUTATION TIME = 1 HOUR 47 MINUTES AND 32.161 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iv) dioxide (IrO2) (ICSD 81028)
h=-65.5 hr=crc
Ir -0.17049533 +1 0.24317381 +1 -0.09720630 +1
Ir 3.46832473 +1 0.11024546 +1 -0.13443033 +1
O 1.74719047 +1 1.12448852 +1 -0.43108576 +1
O -1.47496391 +1 1.66904827 +1 0.70445586 +1
O -0.34342411 +1 1.91523285 +1 -1.31248819 +1
O -2.07998934 +1 -0.58011832 +1 0.17912415 +1
Ir 1.44755231 +1 -2.80800331 +1 0.10661385 +1
Ir 5.10078734 +1 -2.93277901 +1 0.04669949 +1
O 3.24489843 +1 -1.92396981 +1 -0.11047562 +1
O 0.22154278 +1 -1.46567132 +1 1.08871216 +1
O 0.96728394 +1 -1.32514421 +1 -1.00040939 +1
O -0.32783985 +1 -3.67622112 +1 0.26712787 +1
Ir 3.02069849 +1 -5.82172402 +1 0.41582657 +1
Ir 6.54089372 +1 -5.96584215 +1 0.65710112 +1
O 4.86733725 +1 -4.91233403 +1 0.17808770 +1
O 1.89298305 +1 -4.27531048 +1 1.33573645 +1
O 2.65960592 +1 -4.15965419 +1 -0.84644832 +1
O 1.12240535 +1 -6.66821641 +1 0.71126536 +1
Ir 2.72033441 +1 1.30264498 +1 2.76807641 +1
Ir 6.33216614 +1 1.15898821 +1 2.76641016 +1
O 4.54649140 +1 2.25360044 +1 3.03100986 +1
O 2.13898031 +1 3.09171360 +1 3.68114550 +1
O 1.61446874 +1 2.47721941 +1 1.50843207 +1
O 0.80299812 +1 0.40530130 +1 2.71542218 +1
Ir 4.32669873 +1 -1.73161670 +1 2.98062296 +1
Ir 7.95861099 +1 -1.90334582 +1 2.93482176 +1
O 6.13592028 +1 -0.94377527 +1 3.04928648 +1
O 3.72144404 +1 -0.15386887 +1 3.86665662 +1
O 3.30357501 +1 -0.45681326 +1 1.73940257 +1
O 2.47659910 +1 -2.48615377 +1 2.96493108 +1
Ir 5.83595362 +1 -4.80273793 +1 3.29010357 +1
Ir 9.40060293 +1 -4.87822580 +1 3.61300053 +1
O 7.70214774 +1 -3.87681766 +1 3.44026099 +1
O 5.29148817 +1 -3.04124448 +1 4.23391645 +1
O 4.89247829 +1 -3.34326057 +1 2.04115660 +1
O 3.91994561 +1 -5.58607289 +1 3.22083522 +1
Ir 2.60072698 +1 1.97990701 +1 -3.24484794 +1
Ir 6.26643830 +1 1.85660932 +1 -3.20579636 +1
O 4.42380711 +1 2.77684011 +1 -3.11856672 +1
O 1.97827342 +1 3.57184360 +1 -2.29013594 +1
O 1.60285013 +1 3.29854060 +1 -4.46646862 +1
O 0.79372091 +1 1.15787557 +1 -3.36719386 +1
Ir 4.21038289 +1 -1.05427275 +1 -3.02326534 +1
Ir 7.82507232 +1 -1.16573973 +1 -2.80557059 +1
O 6.10632684 +1 -0.09578069 +1 -2.94848382 +1
O 3.62017248 +1 0.70167192 +1 -2.00746773 +1
O 3.18791722 +1 0.37371935 +1 -4.11761917 +1
O 2.41044561 +1 -2.04386353 +1 -3.30384579 +1
Ir 5.77505760 +1 -4.05743498 +1 -2.52974899 +1
Ir 9.35163717 +1 -4.24736411 +1 -2.51942935 +1
O 7.59484375 +1 -3.13836212 +1 -2.39182275 +1
O 5.37359706 +1 -2.20967993 +1 -1.77375979 +1
O 4.79927763 +1 -2.83552481 +1 -3.91596749 +1
O 3.95225115 +1 -5.03589451 +1 -2.70413650 +1
Ir 5.51245005 +1 2.99467916 +1 -0.30866268 +1
Ir 9.14161640 +1 2.83387471 +1 -0.32641745 +1
O 7.28011873 +1 3.87177217 +1 -0.48961486 +1
O 4.28389789 +1 4.34927640 +1 0.64020244 +1
O 5.08580860 +1 4.49699227 +1 -1.43732104 +1
O 3.69323216 +1 2.14918263 +1 -0.15040308 +1
Ir 7.13411769 +1 -0.05508761 +1 -0.17236226 +1
Ir 10.70455719 +1 -0.22044943 +1 -0.04338668 +1
O 9.01301833 +1 0.76163058 +1 -0.44152247 +1
O 5.95322885 +1 1.44644436 +1 0.72743586 +1
O 6.71395449 +1 1.62549873 +1 -1.31318309 +1
O 5.21465387 +1 -0.89331200 +1 0.14052559 +1
Ir 8.64901743 +1 -3.09806520 +1 0.36977687 +1
Ir 12.31176800 +1 -3.22288232 +1 0.35558375 +1
O 10.54060909 +1 -2.24039885 +1 0.07881332 +1
O 7.30691608 +1 -1.71509358 +1 1.04429897 +1
O 8.43868029 +1 -1.44774689 +1 -0.90451575 +1
O 6.78879458 +1 -3.99085960 +1 0.53766139 +1
Tv 4.71125393 +1 -9.10993265 +1 0.97301607 +1
Tv 5.71587029 +1 2.11938320 +1 5.79465901 +1
Tv 5.62111268 +1 3.35188645 +1 -6.19992358 +1