SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 17:39:11 2021 No. of days remaining = 365 Empirical Formula: O24 Rb8 Cl8 = 40 atoms MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Rubidium chlorate (RbClO3) (ICSD 36260) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1051.99074 KCAL/MOL = -4401.52926 KJ/MOL H.o.F. per unit cell = -131.49884 KCAL, for 8 unit cells, unit cell = O3 Rb1 Cl1 TOTAL ENERGY = -9260.54557 EV ELECTRONIC ENERGY = -18171313.31230 EV CORE-CORE REPULSION = 18162052.76673 EV VOLUME OF UNIT CELL = 92.417 CUBIC ANGSTROMS DENSITY = 3.035 GRAMS/CC A = 4.521 ANGSTROMS B = 4.524 ANGSTROMS C = 4.522 ANGSTROMS ALPHA = 88.629 DEGREES BETA = 88.622 DEGREES GAMMA = 88.608 DEGREES VOLUME OF CLUSTER = 739.33876 ANGSTROMS**3 = 445.240 CM**3/MOLE GRADIENT NORM = 4.50974 = 0.71305 PER ATOM NO. OF FILLED LEVELS = 104 IONIZATION POTENTIAL = 9.468487 EV HOMO LUMO ENERGIES (EV) = -9.468 -4.149 MOLECULAR WEIGHT = 1351.3520 Pressure required to constrain translation vectors Tv( 41) Pressure: 0.11 GPa Tv( 42) Pressure: 0.09 GPa Tv( 43) Pressure: 0.12 GPa SCF CALCULATIONS = 11 WALL-CLOCK TIME = 2 MINUTES AND 14.598 SECONDS COMPUTATION TIME = 2 MINUTES AND 12.640 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Rubidium chlorate (RbClO3) (ICSD 36260) Rb 0.29892087 +1 -0.00982834 +1 0.00064381 +1 Cl -3.79947486 +1 -0.00804316 +1 0.00062611 +1 O -4.45446270 +1 1.34193562 +1 0.00086006 +1 O -4.44796095 +1 -0.68767705 +1 1.17043159 +1 O -4.44569157 +1 -0.68566430 +1 -1.17157327 +1 Rb 2.98005945 +1 1.81885439 +1 -3.14657777 +1 Cl -1.14427309 +1 1.80164618 +1 -3.13207427 +1 O -1.79269812 +1 3.15442369 +1 -3.13490860 +1 O -1.79727507 +1 1.12463652 +1 -1.96319860 +1 O -1.78881687 +1 1.12701317 +1 -4.30688736 +1 Rb 2.99000839 +1 -3.64179132 +1 -0.00028913 +1 Cl -1.13486160 +1 -3.63107272 +1 0.00026355 +1 O -1.79105428 +1 -2.28202952 +1 0.00073678 +1 O -1.78168748 +1 -4.31207880 +1 1.17043555 +1 O -1.77966497 +1 -4.30986617 +1 -1.17217239 +1 Rb 5.67133001 +1 -1.81561066 +1 -3.14485688 +1 Cl 1.51942290 +1 -1.81048935 +1 -3.13779650 +1 O 0.86341083 +1 -0.46124094 +1 -3.13662115 +1 O 0.87523887 +1 -2.49352148 +1 -1.96780336 +1 O 0.87570826 +1 -2.48791070 +1 -4.31166827 +1 Rb 2.97757202 +1 1.81717488 +1 3.15323978 +1 Cl -1.14603928 +1 1.80100495 +1 3.13218716 +1 O -1.79401802 +1 3.15402739 +1 3.13575588 +1 O -1.79088357 +1 1.12571651 +1 4.30585230 +1 O -1.79956794 +1 1.12488531 +1 1.96274580 +1 Rb 5.66142413 +1 3.64257343 +1 0.00315767 +1 Cl 1.50938888 +1 3.61056342 +1 0.00543760 +1 O 0.86739093 +1 4.96631707 +1 0.00522637 +1 O 0.85690486 +1 2.93688099 +1 1.17660021 +1 O 0.86045728 +1 2.93832046 +1 -1.16804814 +1 Rb 5.66834244 +1 -1.81815057 +1 3.15067751 +1 Cl 1.51878753 +1 -1.81269341 +1 3.13713082 +1 O 0.86255586 +1 -0.46374750 +1 3.13814165 +1 O 0.87625143 +1 -2.49167257 +1 4.31063717 +1 O 0.87410157 +1 -2.49458986 +1 1.96675812 +1 Rb 8.35232778 +1 0.00493719 +1 0.00370912 +1 Cl 4.17376291 +1 0.00816379 +1 0.00515695 +1 O 3.51690551 +1 1.35724201 +1 0.00470027 +1 O 3.52891405 +1 -0.67371760 +1 1.17544061 +1 O 3.53456191 +1 -0.67178023 +1 -1.16915724 +1 Tv 5.34280427 +1 3.65620588 +1 -6.31346126 +1 Tv 5.35997625 +1 -7.29016562 +1 -0.00070216 +1 Tv 5.33648669 +1 3.65431826 +1 6.32069750 +1