SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 20:25:22 2021
No. of days remaining = 365
Empirical Formula: Ag32 Br32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) bromide (AgBr)
h=-24 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -230.39109 KCAL/MOL = -963.95634 KJ/MOL
H.o.F. per unit cell = -7.19972 KCAL, for 32 unit cells, unit cell = Ag1 Br1
TOTAL ENERGY = -24554.96046 EV
ELECTRONIC ENERGY = -76564401.77681 EV
CORE-CORE REPULSION = 76539846.81635 EV
VOLUME OF UNIT CELL = 149.216 CUBIC ANGSTROMS
DENSITY = 8.358 GRAMS/CC
A = 5.195 ANGSTROMS
B = 5.369 ANGSTROMS
C = 5.350 ANGSTROMS
ALPHA = 89.701 DEGREES
BETA = 89.909 DEGREES
GAMMA = 89.930 DEGREES
VOLUME OF CLUSTER = 1193.72736 ANGSTROMS**3 = 718.879 CM**3/MOLE
GRADIENT NORM = 4.23791 = 0.52974 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 5.911300 EV
HOMO LUMO ENERGIES (EV) = -5.911 -3.211
MOLECULAR WEIGHT = 6008.7040
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: 0.11 GPa
Tv( 67) Pressure: 0.10 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 41 MINUTES AND 15.625 SECONDS
COMPUTATION TIME = 40 MINUTES AND 32.575 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) bromide (AgBr)
h=-24 hr=crc
Ag 0.16808514 +1 0.03637381 +1 0.10880681 +1
Ag -3.14186142 +1 1.21293720 +1 -1.14333670 +1
Ag -2.29808643 +1 -2.47330135 +1 -1.14851730 +1
Br -2.29772355 +1 -0.52950414 +1 0.70207855 +1
Br 0.16770952 +1 -1.90775986 +1 -1.74547936 +1
Br -0.67622856 +1 1.77984523 +1 -1.74033278 +1
Br -3.14434436 +1 -0.73114472 +1 -2.99886152 +1
Ag -0.67816308 +1 -0.16544902 +1 -3.59140932 +1
Ag 5.09699493 +1 1.16677532 +1 -1.08605127 +1
Ag 1.78755928 +1 2.34322894 +1 -2.33727053 +1
Ag 2.63123991 +1 -1.34212283 +1 -2.34139829 +1
Br 2.63242228 +1 0.60139664 +1 -0.48952368 +1
Br 5.09401521 +1 -0.77843066 +1 -2.93957519 +1
Br 4.24919295 +1 2.91013723 +1 -2.93577468 +1
Br 1.78370470 +1 0.39933853 +1 -4.19370832 +1
Ag 4.25067323 +1 0.96494806 +1 -4.78617812 +1
Ag 0.16996752 +1 3.92593205 +1 3.81062394 +1
Ag -3.14038190 +1 5.10184971 +1 2.55951402 +1
Ag -2.29675849 +1 1.41613916 +1 2.55390094 +1
Br -2.29365223 +1 3.36084646 +1 4.40579342 +1
Br 0.16883504 +1 1.98496527 +1 1.95937936 +1
Br -0.67563621 +1 5.67081539 +1 1.96072446 +1
Br -3.14392894 +1 3.16211873 +1 0.70668019 +1
Ag -0.67715436 +1 3.72409025 +1 0.11098374 +1
Ag 5.09868027 +1 5.05653615 +1 2.61594029 +1
Ag 1.78899101 +1 6.23232606 +1 1.36629795 +1
Ag 2.63214978 +1 2.54763066 +1 1.36029568 +1
Br 2.63237956 +1 4.49081368 +1 3.21408803 +1
Br 5.09616709 +1 3.11395267 +1 0.76598812 +1
Br 4.25129645 +1 6.80139701 +1 0.76856259 +1
Br 1.78575686 +1 4.29358899 +1 -0.48681782 +1
Ag 4.25182904 +1 4.85475675 +1 -1.08291020 +1
Ag 1.85936113 +1 -3.44993658 +1 3.79947365 +1
Ag -1.45103735 +1 -2.27456450 +1 2.54825741 +1
Ag -0.60759483 +1 -5.95985962 +1 2.54349583 +1
Br -0.60392597 +1 -4.01547790 +1 4.39460252 +1
Br 1.85778122 +1 -5.39513036 +1 1.94505661 +1
Br 1.01543009 +1 -1.71176295 +1 1.95372151 +1
Br -1.45261744 +1 -4.22364502 +1 0.69703376 +1
Ag 1.01224295 +1 -3.65272597 +1 0.09990057 +1
Ag 6.78828350 +1 -2.31965069 +1 2.60514166 +1
Ag 3.47791530 +1 -1.14349573 +1 1.35491970 +1
Ag 4.32159111 +1 -4.82889319 +1 1.34978049 +1
Br 4.32125606 +1 -2.88578266 +1 3.20196652 +1
Br 6.78538603 +1 -4.26544906 +1 0.75243524 +1
Br 5.94285328 +1 -0.57876539 +1 0.76260263 +1
Br 3.47772663 +1 -3.09184714 +1 -0.49625786 +1
Ag 5.94134559 +1 -2.52225700 +1 -1.09393731 +1
Ag 1.86058092 +1 0.43933808 +1 7.50313080 +1
Ag -1.44903549 +1 1.61499996 +1 6.25047390 +1
Ag -0.60540502 +1 -2.06982221 +1 6.24592575 +1
Br -0.60518066 +1 -0.12703512 +1 8.09849132 +1
Br 1.86094347 +1 -1.50142148 +1 5.65315770 +1
Br 1.01826343 +1 2.17874159 +1 5.65830736 +1
Br -1.44906072 +1 -0.32807026 +1 4.40315523 +1
Ag 1.01412766 +1 0.23696211 +1 3.80274281 +1
Ag 6.78938983 +1 1.56977946 +1 6.30751698 +1
Ag 3.48050618 +1 2.74522866 +1 5.05767451 +1
Ag 4.32344769 +1 -0.93876212 +1 5.05137368 +1
Br 4.32554120 +1 1.00430365 +1 6.90628082 +1
Br 6.78677840 +1 -0.37288539 +1 4.45754460 +1
Br 5.94385812 +1 3.30738338 +1 4.46065359 +1
Br 3.47665658 +1 0.80176806 +1 3.20787619 +1
Ag 5.94305773 +1 1.36746185 +1 2.60825285 +1
Tv 9.86012378 +1 2.26011087 +1 -2.37326691 +1
Tv 0.01422075 +1 7.77487819 +1 7.40608618 +1
Tv 3.39082117 +1 -6.96208245 +1 7.38312471 +1