SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:57:07 2021
No. of days remaining = 364
Empirical Formula: Tl27 Br27 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) bromide (TlBr) (ICSD 541941)
h=-41.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -833.56043 KCAL/MOL = -3487.61684 KJ/MOL
H.o.F. per unit cell = -30.87261 KCAL, for 27 unit cells, unit cell = Tl1 Br1
TOTAL ENERGY = -7631.26030 EV
ELECTRONIC ENERGY = -16772575.43685 EV
CORE-CORE REPULSION = 16764944.17656 EV
VOLUME OF UNIT CELL = 49.041 CUBIC ANGSTROMS
DENSITY = 9.626 GRAMS/CC
A = 3.658 ANGSTROMS
B = 3.661 ANGSTROMS
C = 3.662 ANGSTROMS
ALPHA = 89.661 DEGREES
BETA = 89.660 DEGREES
GAMMA = 89.692 DEGREES
VOLUME OF CLUSTER = 1324.10624 ANGSTROMS**3 = 797.395 CM**3/MOLE
GRADIENT NORM = 4.83467 = 0.65791 PER ATOM
NO. OF FILLED LEVELS = 135
IONIZATION POTENTIAL = 8.885345 EV
HOMO LUMO ENERGIES (EV) = -8.885 -1.264
MOLECULAR WEIGHT = 7675.3980
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.06 GPa
Tv( 56) Pressure: 0.05 GPa
Tv( 57) Pressure: 0.05 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 22 MINUTES AND 30.085 SECONDS
COMPUTATION TIME = 22 MINUTES AND 6.817 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) bromide (TlBr) (ICSD 541941)
h=-41.4 hr=crc
Tl -0.38334688 +1 0.02005664 +1 0.01306177 +1
Br 2.81351094 +1 0.02273956 +1 0.02117216 +1
Tl -2.50556390 +1 2.99368402 +1 0.01152304 +1
Br 0.68783874 +1 2.99597223 +1 0.01863602 +1
Tl -4.63997896 +1 5.96407584 +1 0.00998901 +1
Br -1.43321063 +1 5.97304252 +1 0.01692966 +1
Tl -2.51073449 +1 -1.46932607 +1 2.58499984 +1
Br 0.68053018 +1 -1.46530986 +1 2.59716899 +1
Tl -4.63253340 +1 1.50349671 +1 2.58289353 +1
Br -1.44785584 +1 1.50773575 +1 2.59043030 +1
Tl -6.76501202 +1 4.47493385 +1 2.58313246 +1
Br -3.57125279 +1 4.48089156 +1 2.58722508 +1
Tl -4.63931383 +1 -2.96223869 +1 5.16144207 +1
Br -1.44322887 +1 -2.95308205 +1 5.16904297 +1
Tl -6.76212690 +1 0.00994268 +1 5.15831913 +1
Br -3.57338292 +1 0.01777439 +1 5.16207574 +1
Tl -8.89016952 +1 2.98414353 +1 5.16370177 +1
Br -5.69480252 +1 2.99264748 +1 5.15952971 +1
Tl -2.50780132 +1 -1.46793145 +1 -2.56140672 +1
Br 0.68591764 +1 -1.46336299 +1 -2.56096654 +1
Tl -4.63062639 +1 1.50492159 +1 -2.56250101 +1
Br -1.44409625 +1 1.51020985 +1 -2.56014832 +1
Tl -6.76379914 +1 4.47709509 +1 -2.56638242 +1
Br -3.56546560 +1 4.48118783 +1 -2.55974729 +1
Tl -4.63428076 +1 -2.95781356 +1 0.01079320 +1
Br -1.44714226 +1 -2.95328951 +1 0.01599665 +1
Tl -6.75652957 +1 0.01405010 +1 0.00876949 +1
Br -3.57890277 +1 0.02033423 +1 0.01262330 +1
Tl -8.88678378 +1 2.98711360 +1 0.00661863 +1
Br -5.70419155 +1 2.98838131 +1 0.01153826 +1
Tl -6.76516086 +1 -4.44882307 +1 2.58631415 +1
Br -3.57081831 +1 -4.44256280 +1 2.58906602 +1
Tl -8.88890444 +1 -1.47724843 +1 2.58364504 +1
Br -5.70362929 +1 -1.47059742 +1 2.58528769 +1
Tl -11.01325363 +1 1.49802605 +1 2.58648012 +1
Br -7.82775533 +1 1.49991033 +1 2.58529170 +1
Tl -4.63392709 +1 -2.96044491 +1 -5.14041090 +1
Br -1.43739374 +1 -2.95103509 +1 -5.13484019 +1
Tl -6.75655091 +1 0.01187696 +1 -5.14237298 +1
Br -3.56683285 +1 0.02015365 +1 -5.13423959 +1
Tl -8.88396465 +1 2.98689151 +1 -5.15193088 +1
Br -5.68822958 +1 2.99534424 +1 -5.13580324 +1
Tl -6.76187483 +1 -4.44840001 +1 -2.56998364 +1
Br -3.56887602 +1 -4.44108905 +1 -2.55995114 +1
Tl -8.88510229 +1 -1.47667485 +1 -2.57183726 +1
Br -5.70113355 +1 -1.46987355 +1 -2.56203911 +1
Tl -11.01087254 +1 1.49954868 +1 -2.57905810 +1
Br -7.82484959 +1 1.50184713 +1 -2.56577066 +1
Tl -8.89235649 +1 -5.93950173 +1 0.00568844 +1
Br -5.69356195 +1 -5.92601915 +1 0.01207726 +1
Tl -11.01646724 +1 -2.96910587 +1 0.00360086 +1
Br -7.82873691 +1 -2.95971262 +1 0.00908697 +1
Tl -13.13638778 +1 0.01044361 +1 0.00103472 +1
Br -9.94856053 +1 0.01409646 +1 0.00670771 +1
Tv -6.37700948 +1 8.93273941 +1 -0.00784887 +1
Tv -6.38197708 +1 -4.47668175 +1 7.73641081 +1
Tv -6.36982346 +1 -4.47405786 +1 -7.75133300 +1