SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 02:55:58 2021 No. of days remaining = 364 Empirical Formula: Tl8 Br16 = 24 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -246.03306 KCAL/MOL = -1029.40231 KJ/MOL H.o.F. per unit cell = -30.75413 KCAL, for 8 unit cells, unit cell = Tl1 Br2 TOTAL ENERGY = -4040.52902 EV ELECTRONIC ENERGY = -7774796.33906 EV CORE-CORE REPULSION = 7770755.81004 EV VOLUME OF UNIT CELL = 709.358 CUBIC ANGSTROMS DENSITY = 6.820 GRAMS/CC A = 9.314 ANGSTROMS B = 9.104 ANGSTROMS C = 8.534 ANGSTROMS ALPHA = 89.355 DEGREES BETA = 88.685 DEGREES GAMMA = 78.672 DEGREES GRADIENT NORM = 24.51581 = 5.00427 PER ATOM NO. OF FILLED LEVELS = 68 IONIZATION POTENTIAL = 9.636612 EV HOMO LUMO ENERGIES (EV) = -9.637 -3.969 MOLECULAR WEIGHT = 2913.4240 Pressure required to constrain translation vectors Tv( 25) Pressure: -0.04 GPa Tv( 26) Pressure: -0.11 GPa Tv( 27) Pressure: 1.96 GPa SCF CALCULATIONS = 25 WALL-CLOCK TIME = 12 MINUTES AND 44.923 SECONDS COMPUTATION TIME = 12 MINUTES AND 31.031 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216) Tl 0.24047933 +1 -0.17199969 +1 -0.59872955 +1 Tl -3.73539884 +1 -1.95263289 +1 1.19044019 +1 Tl -5.20724931 +1 -3.22265814 +1 -3.95603240 +1 Tl -1.25157623 +1 -1.45692174 +1 -5.76458697 +1 Tl -2.92974765 +1 1.77654600 +1 -2.78270345 +1 Tl 1.57407946 +1 2.92242910 +1 -3.31383799 +1 Tl -2.04973512 +1 -5.19183028 +1 -1.80062919 +1 Tl 2.28188450 +1 -4.57396018 +1 -2.65601205 +1 Br -0.78254488 +1 0.51776151 +1 -3.52030823 +1 Br -0.13428096 +1 2.89489574 +1 -1.37114368 +1 Br 3.27653084 +1 4.79644696 +1 -2.85544202 +1 Br -4.85501583 +1 0.65738073 +1 -4.07661225 +1 Br -4.19643544 +1 -3.94268005 +1 -1.04785161 +1 Br 3.98355022 +1 -4.54041086 +1 -4.60404853 +1 Br 0.57865828 +1 -6.44596678 +1 -3.11762038 +1 Br -0.14204649 +1 -4.07311939 +1 -0.48662677 +1 Br -2.81776690 +1 4.15145581 +1 -3.76936700 +1 Br 0.41849922 +1 3.63059917 +1 -5.50111463 +1 Br 2.71631212 +1 0.68243091 +1 -2.73961282 +1 Br -2.92557581 +1 1.07446856 +1 -0.29935001 +1 Br -2.16216795 +1 -7.56213734 +1 -0.80400254 +1 Br 3.42285880 +1 -5.29987846 +1 -0.46967411 +1 Br 1.13220990 +1 -2.33398799 +1 -3.20409614 +1 Br -2.04762558 +1 -4.48295454 +1 -4.28043248 +1 Tv 1.53509984 +1 6.70838530 +1 6.27698287 +1 Tv 8.82194497 +1 1.76590645 +1 -1.39115249 +1 Tv 2.18335557 +1 -5.75690257 +1 5.90926458 +1