SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 13:29:48 2021
No. of days remaining = 364
Empirical Formula: Cu32 Br32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(i) bromide (CuBr)
h=-25 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -670.60226 KCAL/MOL = -2805.79987 KJ/MOL
H.o.F. per unit cell = -20.95632 KCAL, for 32 unit cells, unit cell = Cu1 Br1
TOTAL ENERGY = -28798.70223 EV
ELECTRONIC ENERGY = -75872068.03203 EV
CORE-CORE REPULSION = 75843269.32980 EV
VOLUME OF UNIT CELL = 209.433 CUBIC ANGSTROMS
DENSITY = 4.550 GRAMS/CC
A = 5.947 ANGSTROMS
B = 5.935 ANGSTROMS
C = 5.934 ANGSTROMS
ALPHA = 89.759 DEGREES
BETA = 89.816 DEGREES
GAMMA = 90.246 DEGREES
VOLUME OF CLUSTER = 1675.46597 ANGSTROMS**3 = 1008.989 CM**3/MOLE
GRADIENT NORM = 4.16469 = 0.52059 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.364521 EV
HOMO LUMO ENERGIES (EV) = -9.365 -1.314
MOLECULAR WEIGHT = 4590.4000
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.00 GPa
Tv( 66) Pressure: -0.04 GPa
Tv( 67) Pressure: 0.01 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 10 MINUTES AND 6.656 SECONDS
COMPUTATION TIME = 10 MINUTES AND 2.967 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(i) bromide (CuBr)
h=-25 hr=crc
Cu -0.16602294 +1 -0.08895338 +1 0.10985295 +1
Cu -0.18348473 +1 -2.54067923 +1 -3.30178738 +1
Cu -2.28997048 +1 1.11718780 +1 -3.29717409 +1
Cu 1.93056743 +1 1.09454668 +1 -3.30390842 +1
Br -0.18324262 +1 -0.10681391 +1 -2.46057265 +1
Br -0.18626577 +1 2.33580884 +1 0.96757139 +1
Br 1.93567515 +1 -1.30917103 +1 0.94956713 +1
Br -2.27557435 +1 -1.30543346 +1 0.95302618 +1
Cu 4.03615482 +1 -2.53779565 +1 -3.28839982 +1
Cu 4.03454752 +1 -4.98549081 +1 -6.71255263 +1
Cu 1.92294202 +1 -1.34965183 +1 -6.71474798 +1
Cu 6.13070141 +1 -1.34167432 +1 -6.72293968 +1
Br 4.03122287 +1 -2.55514112 +1 -5.86254190 +1
Br 4.05247249 +1 -0.09781021 +1 -2.47393621 +1
Br 6.14495960 +1 -3.75398847 +1 -2.45058330 +1
Br 1.92341018 +1 -3.73939634 +1 -2.44240570 +1
Cu -0.17417579 +1 4.76421230 +1 -3.29072579 +1
Cu -0.15467455 +1 2.30654748 +1 -6.71625916 +1
Cu -2.28437177 +1 5.96853832 +1 -6.70416994 +1
Cu 1.91030133 +1 5.96382546 +1 -6.70474907 +1
Br -0.18635593 +1 4.73797286 +1 -5.86228624 +1
Br -0.20126390 +1 7.19401815 +1 -2.44994653 +1
Br 1.92330045 +1 3.52632068 +1 -2.45794489 +1
Br -2.28697460 +1 3.54864459 +1 -2.45511527 +1
Cu 4.03786984 +1 2.32860240 +1 -6.71771388 +1
Cu 4.03596309 +1 -0.10724470 +1 -10.12545160 +1
Cu 1.91913356 +1 3.54983750 +1 -10.14106334 +1
Cu 6.12871050 +1 3.53488353 +1 -10.15037326 +1
Br 4.02376678 +1 2.32912940 +1 -9.29263207 +1
Br 4.03244225 +1 4.75896826 +1 -5.87849630 +1
Br 6.13198683 +1 1.08795391 +1 -5.87067973 +1
Br 1.94448692 +1 1.08613929 +1 -5.87337262 +1
Cu 4.02327444 +1 2.33106813 +1 3.52926379 +1
Cu 4.02635792 +1 -0.07631201 +1 0.08935563 +1
Cu 1.90968797 +1 3.55787080 +1 0.11089472 +1
Cu 6.11334845 +1 3.57427688 +1 0.10530756 +1
Br 4.01795895 +1 2.34659293 +1 0.95526287 +1
Br 4.02112263 +1 4.76267744 +1 4.37777813 +1
Br 6.12465513 +1 1.11734727 +1 4.38152342 +1
Br 1.93592231 +1 1.09632571 +1 4.38865366 +1
Cu 8.17749939 +1 -0.09798727 +1 0.11107187 +1
Cu 8.26719718 +1 -2.57432559 +1 -3.29918022 +1
Cu 6.18464267 +1 1.08529881 +1 -3.30215015 +1
Cu 10.35896527 +1 1.12130530 +1 -3.30164096 +1
Br 8.27481367 +1 -0.13725393 +1 -2.45725139 +1
Br 8.20659438 +1 2.33389977 +1 0.95086880 +1
Br 10.30985653 +1 -1.28621202 +1 0.94727101 +1
Br 6.09623638 +1 -1.33216484 +1 0.96108578 +1
Cu 4.01901968 +1 7.21487558 +1 0.11163762 +1
Cu 4.02648911 +1 4.73331139 +1 -3.31135772 +1
Cu 1.91132083 +1 8.38174433 +1 -3.31476877 +1
Cu 6.10058495 +1 8.40164574 +1 -3.30155610 +1
Br 4.01008979 +1 7.16650020 +1 -2.45899956 +1
Br 4.01112912 +1 9.64174614 +1 0.96436924 +1
Br 6.12636912 +1 5.99882596 +1 0.95529506 +1
Br 1.92410472 +1 5.98374822 +1 0.96517389 +1
Cu 8.21700016 +1 4.77141095 +1 -3.29066192 +1
Cu 8.23801952 +1 2.29766986 +1 -6.71429138 +1
Cu 6.16139939 +1 5.94426138 +1 -6.71383764 +1
Cu 10.34131516 +1 5.99099855 +1 -6.71020099 +1
Br 8.25949462 +1 4.73263066 +1 -5.86298584 +1
Br 8.22230028 +1 7.20545549 +1 -2.46301890 +1
Br 10.33286252 +1 3.55186481 +1 -2.46182977 +1
Br 6.12859722 +1 3.52094857 +1 -2.46238000 +1
Tv 8.42682853 +1 -4.87030303 +1 -6.83684478 +1
Tv -0.00467886 +1 9.70716844 +1 -6.83194896 +1
Tv 8.40200192 +1 4.86694185 +1 6.82258439 +1