SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:13:10 2021
No. of days remaining = 364
Empirical Formula: Ir32 S64 = 96 atoms
RELSCF=100 MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iv) disulfide (IrS2) (ICSD 640950)
h=-33.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -749.21136 KCAL/MOL = -3134.70031 KJ/MOL
H.o.F. per unit cell = -23.41285 KCAL, for 32 unit cells, unit cell = Ir1 S2
TOTAL ENERGY = -22337.10104 EV
ELECTRONIC ENERGY = -83348876.43742 EV
CORE-CORE REPULSION = 83326539.33638 EV
VOLUME OF UNIT CELL = 415.861 CUBIC ANGSTROMS
DENSITY = 8.189 GRAMS/CC
A = 5.759 ANGSTROMS
B = 3.588 ANGSTROMS
C = 20.126 ANGSTROMS
ALPHA = 90.001 DEGREES
BETA = 90.580 DEGREES
GAMMA = 90.037 DEGREES
VOLUME OF CLUSTER = 1663.44279 ANGSTROMS**3 = 1001.748 CM**3/MOLE
GRADIENT NORM = 3.10879 = 0.31729 PER ATOM
NO. OF FILLED LEVELS = 336
IONIZATION POTENTIAL = 4.985539 EV
HOMO LUMO ENERGIES (EV) = -4.986 -2.779
MOLECULAR WEIGHT = 8202.8800
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.08 GPa
Tv( 98) Pressure: -0.01 GPa
Tv( 99) Pressure: -0.03 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 1 HOUR 42 MINUTES AND 21.133 SECONDS
COMPUTATION TIME = 1 HOUR 41 MINUTES AND 38.196 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iv) disulfide (IrS2) (ICSD 640950)
h=-33.0 hr=crc
Ir 0.00105740 +1 -0.09152221 +1 0.02561474 +1
Ir -10.67000269 +1 1.63544591 +1 -0.76813922 +1
Ir -4.28739629 +1 4.78322472 +1 -4.09321610 +1
Ir 7.49142743 +1 0.78581063 +1 5.54545115 +1
Ir 4.57876848 +1 2.32125267 +1 2.90190640 +1
Ir -6.05463174 +1 0.92474083 +1 -4.36332104 +1
Ir -7.75110501 +1 -1.34162005 +1 -1.40659892 +1
Ir 1.76962060 +1 3.77013998 +1 0.29518661 +1
S 5.94914395 +1 0.48741409 +1 3.71247703 +1
S -5.52567651 +1 3.09380188 +1 -5.31625284 +1
S -9.11621717 +1 0.49259166 +1 -2.21991830 +1
S 1.23923016 +1 1.60075264 +1 1.24627573 +1
S -10.22265869 +1 3.78686908 +1 -1.71631652 +1
S 1.36130416 +1 -1.88657131 +1 0.82537098 +1
S 5.91164947 +1 3.80324386 +1 4.21416156 +1
S -4.51762802 +1 1.41892343 +1 -2.61502477 +1
S -6.39590981 +1 -1.23612645 +1 -3.41407075 +1
S 3.34205037 +1 4.18168375 +1 2.07838078 +1
S 2.11093275 +1 5.93113664 +1 -0.65706012 +1
S -6.50939973 +1 -3.19881409 +1 -0.58806204 +1
S -3.03855232 +1 6.41626183 +1 -2.84738601 +1
S 9.05331000 +1 -0.24137053 +1 4.04316006 +1
S -1.24785060 +1 -1.72006545 +1 -1.22232936 +1
S -12.23174285 +1 2.66673136 +1 0.73245929 +1
Ir 1.13096335 +1 -5.25417269 +1 2.30337210 +1
Ir -9.53894527 +1 -3.52890015 +1 1.50906597 +1
Ir -3.15691293 +1 -0.37658355 +1 -1.82141104 +1
Ir 8.61460014 +1 -4.38134458 +1 7.82620514 +1
Ir 5.70926367 +1 -2.84396229 +1 5.17891522 +1
Ir -4.92448863 +1 -4.23933199 +1 -2.08530279 +1
Ir -6.62287423 +1 -6.50908357 +1 0.86902596 +1
Ir 2.89700375 +1 -1.39499683 +1 2.57371768 +1
S 7.07414082 +1 -4.67957105 +1 5.99079784 +1
S -4.39679181 +1 -2.07161781 +1 -3.03713709 +1
S -7.98465133 +1 -4.67188224 +1 0.05634192 +1
S 2.36845352 +1 -3.56472868 +1 3.52468492 +1
S -9.09440828 +1 -1.37696506 +1 0.56392658 +1
S 2.48725827 +1 -7.05363060 +1 3.10211868 +1
S 7.04035891 +1 -1.36206089 +1 6.49159991 +1
S -3.38869592 +1 -3.75054396 +1 -0.33428250 +1
S -5.26830378 +1 -6.40086940 +1 -1.13361026 +1
S 4.47233156 +1 -0.98427648 +1 4.35743654 +1
S 3.23805907 +1 0.76569861 +1 1.62403246 +1
S -5.38518254 +1 -8.37006164 +1 1.69095204 +1
S -1.91111385 +1 1.24894303 +1 -0.56954955 +1
S 10.17345843 +1 -5.41118685 +1 6.32408356 +1
S -0.11742180 +1 -6.88846805 +1 1.05922595 +1
S -11.10176141 +1 -2.49860688 +1 3.01033399 +1
Ir -0.01058512 +1 1.35980174 +1 3.30643969 +1
Ir -10.68209697 +1 3.08396277 +1 2.51526048 +1
Ir -4.29762282 +1 6.23656768 +1 -0.81144707 +1
Ir 7.47925102 +1 2.23455321 +1 8.82889060 +1
Ir 4.56884750 +1 3.77127176 +1 6.18422221 +1
Ir -6.06521655 +1 2.37581603 +1 -1.08222561 +1
Ir -7.76146395 +1 0.10662372 +1 1.87370952 +1
Ir 1.75530908 +1 5.21895072 +1 3.57698994 +1
S 5.93809291 +1 1.93697785 +1 6.99485507 +1
S -5.53885162 +1 4.54192503 +1 -2.03191197 +1
S -9.12805009 +1 1.94112895 +1 1.06304071 +1
S 1.22680396 +1 3.04950717 +1 4.52921690 +1
S -10.23324029 +1 5.23593730 +1 1.56709742 +1
S 1.34828053 +1 -0.43881808 +1 4.10699522 +1
S 5.89933389 +1 5.25290929 +1 7.49685493 +1
S -4.52994651 +1 2.86435184 +1 0.66988989 +1
S -6.40838361 +1 0.21519278 +1 -0.12825167 +1
S 3.33096466 +1 5.62972817 +1 5.36241971 +1
S 2.09832251 +1 7.38058659 +1 2.62752347 +1
S -6.52125754 +1 -1.75235421 +1 2.69438730 +1
S -3.04891777 +1 7.86564427 +1 0.43723077 +1
S 9.04110894 +1 1.20801261 +1 7.32617963 +1
S -1.25717548 +1 -0.27435062 +1 2.06322594 +1
S -12.24396539 +1 4.11407524 +1 4.01616832 +1
Ir 1.11772070 +1 -3.80945867 +1 5.58809376 +1
Ir -9.55056239 +1 -2.08100587 +1 4.79216691 +1
Ir -3.17412394 +1 1.05610561 +1 1.46740368 +1
Ir 8.60150026 +1 -2.92594932 +1 11.10787527 +1
Ir 5.69452635 +1 -1.39704297 +1 8.46220361 +1
Ir -4.93610537 +1 -2.78941137 +1 1.19776492 +1
Ir -6.63711246 +1 -5.06329862 +1 4.15120552 +1
Ir 2.88523521 +1 0.05373918 +1 5.85552504 +1
S 7.06086014 +1 -3.23272885 +1 9.27292007 +1
S -4.40934083 +1 -0.62461360 +1 0.24536630 +1
S -7.99716893 +1 -3.22390015 +1 3.33932762 +1
S 2.35629648 +1 -2.11648027 +1 6.80768098 +1
S -9.10410638 +1 0.07079875 +1 3.84659864 +1
S 2.47488370 +1 -5.60950453 +1 6.38456730 +1
S 7.02863319 +1 0.08544103 +1 9.77356296 +1
S -3.40029358 +1 -2.30440690 +1 2.94871203 +1
S -5.28151941 +1 -4.95348861 +1 2.14711973 +1
S 4.46245047 +1 0.46539135 +1 7.63940378 +1
S 3.22590882 +1 2.21380402 +1 4.90477791 +1
S -5.39749556 +1 -6.92054977 +1 4.97375718 +1
S -1.92320313 +1 2.69565418 +1 2.70679201 +1
S 10.16248614 +1 -3.96228882 +1 9.60743608 +1
S -0.13015172 +1 -5.43905844 +1 4.34022985 +1
S -11.11393111 +1 -1.05206397 +1 6.29333752 +1
Tv 2.25494475 +1 -10.33474910 +1 4.55705775 +1
Tv -0.02293284 +1 2.89544396 +1 6.56613062 +1
Tv 19.69590343 +1 3.81337841 +1 -1.61318872 +1