SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 09:23:04 2021 No. of days remaining = 364 Empirical Formula: O24 Cs8 I8 = 40 atoms MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Cesium iodate cubic (CsIO3) (ICSD 308773) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -657.50746 KCAL/MOL = -2751.01120 KJ/MOL H.o.F. per unit cell = -82.18843 KCAL, for 8 unit cells, unit cell = O3 Cs1 I1 TOTAL ENERGY = -8901.72047 EV ELECTRONIC ENERGY = -10051699.10367 EV CORE-CORE REPULSION = 10042797.38319 EV VOLUME OF UNIT CELL = 125.756 CUBIC ANGSTROMS DENSITY = 4.064 GRAMS/CC A = 5.015 ANGSTROMS B = 5.003 ANGSTROMS C = 5.012 ANGSTROMS ALPHA = 90.438 DEGREES BETA = 90.441 DEGREES GAMMA = 89.568 DEGREES VOLUME OF CLUSTER = 1006.04571 ANGSTROMS**3 = 605.854 CM**3/MOLE GRADIENT NORM = 4.91695 = 0.77744 PER ATOM NO. OF FILLED LEVELS = 104 IONIZATION POTENTIAL = 6.090421 EV HOMO LUMO ENERGIES (EV) = -6.090 2.309 MOLECULAR WEIGHT = 2462.4648 Pressure required to constrain translation vectors Tv( 41) Pressure: 0.08 GPa Tv( 42) Pressure: 0.10 GPa Tv( 43) Pressure: 0.10 GPa SCF CALCULATIONS = 15 WALL-CLOCK TIME = 2 MINUTES AND 10.949 SECONDS COMPUTATION TIME = 2 MINUTES AND 9.910 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Cesium iodate cubic (CsIO3) (ICSD 308773) O -0.35591920 +1 -0.19305247 +1 -0.19317202 +1 O -0.35657704 +1 2.29868580 +1 3.30085846 +1 O 1.79964334 +1 -1.43924903 +1 3.30193410 +1 Cs -1.52825907 +1 -0.86224757 +1 2.90705314 +1 I 2.04150291 +1 1.18473466 +1 1.44900274 +1 O 3.20026914 +1 -2.22666672 +1 -3.07399333 +1 O 3.20168031 +1 0.25889885 +1 0.41205508 +1 O 5.36541493 +1 -3.45111519 +1 0.42019593 +1 Cs 2.03366024 +1 -2.89168587 +1 0.01537045 +1 I 5.60501278 +1 -0.84167992 +1 -1.43755127 +1 O -0.31041778 +1 3.88992448 +1 -3.07858202 +1 O -0.29866629 +1 6.38101984 +1 0.42080797 +1 O 1.81555920 +1 2.65556133 +1 0.41805697 +1 Cs -1.48652004 +1 3.22702492 +1 0.02065993 +1 I 2.09537899 +1 5.26326285 +1 -1.43508265 +1 O 3.24244406 +1 1.86264149 +1 -5.96735595 +1 O 3.24202916 +1 4.32021291 +1 -2.47158787 +1 O 5.35992728 +1 0.61901633 +1 -2.47877241 +1 Cs 2.08052065 +1 1.18984814 +1 -2.87389098 +1 I 5.66046389 +1 3.24562032 +1 -4.32475049 +1 O -3.92817215 +1 -2.24594438 +1 -3.06691061 +1 O -3.92016054 +1 0.24725420 +1 0.44102556 +1 O -1.78252885 +1 -3.48771931 +1 0.43849114 +1 Cs -5.07884993 +1 -2.90282634 +1 0.02677384 +1 I -1.51427421 +1 -0.85647133 +1 -1.41582316 +1 O -0.35458879 +1 -4.25010154 +1 -5.97485036 +1 O -0.36444977 +1 -1.78863502 +1 -2.45772771 +1 O 1.78635266 +1 -5.50538030 +1 -2.45378642 +1 Cs -1.53024097 +1 -4.93231950 +1 -2.85665200 +1 I 2.04407757 +1 -2.88527745 +1 -4.30194913 +1 O -3.85888878 +1 1.82939123 +1 -5.96381242 +1 O -3.86111868 +1 4.33222586 +1 -2.44452870 +1 O -1.74898966 +1 0.61014551 +1 -2.45026910 +1 Cs -5.04500207 +1 1.17552704 +1 -2.85342651 +1 I -1.46506599 +1 3.21724011 +1 -4.30027661 +1 O -0.30188041 +1 -0.18847512 +1 -8.84557558 +1 O -0.30761652 +1 2.28806814 +1 -5.33675386 +1 O 1.82164848 +1 -1.41452764 +1 -5.33381725 +1 Cs -1.48372259 +1 -0.85707702 +1 -5.74585716 +1 I 2.09177619 +1 1.19515074 +1 -7.19559832 +1 Tv 7.11634266 +1 -4.06736505 +1 -5.78118607 +1 Tv 0.08144794 +1 8.16951708 +1 -5.77844093 +1 Tv -7.11857053 +1 -4.09067416 +1 -5.75085855 +1