SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:47:43 2021
No. of days remaining = 365
Empirical Formula: Rb32 Br32 = 64 atoms
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium bromide (RbBr)
h=-94.3 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3409.67434 KCAL/MOL = -14266.07746 KJ/MOL
H.o.F. per unit cell = -106.55232 KCAL, for 32 unit cells, unit cell = Rb1 Br1
TOTAL ENERGY = -7423.70388 EV
ELECTRONIC ENERGY = -7073494.05011 EV
CORE-CORE REPULSION = 7066070.34624 EV
VOLUME OF UNIT CELL = 394.296 CUBIC ANGSTROMS
DENSITY = 2.786 GRAMS/CC
A = 7.334 ANGSTROMS
B = 7.331 ANGSTROMS
C = 7.334 ANGSTROMS
ALPHA = 90.012 DEGREES
BETA = 89.998 DEGREES
GAMMA = 90.019 DEGREES
VOLUME OF CLUSTER = 3154.36600 ANGSTROMS**3 = 1899.602 CM**3/MOLE
GRADIENT NORM = 2.79529 = 0.34941 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.810149 EV
HOMO LUMO ENERGIES (EV) = -9.810 -7.211
MOLECULAR WEIGHT = 5291.8976
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.04 GPa
Tv( 66) Pressure: -0.00 GPa
Tv( 67) Pressure: -0.05 GPa
SCF CALCULATIONS = 4
WALL-CLOCK TIME = 1 MINUTE AND 9.582 SECONDS
COMPUTATION TIME = 1 MINUTE AND 8.335 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium bromide (RbBr)
h=-94.3 hr=crc05
Rb 0.11690940 +1 0.15274040 +1 -0.00280868 +1
Br 3.78194738 +1 0.13563147 +1 0.00665773 +1
Rb 0.12018480 +1 5.33111209 +1 -0.00007348 +1
Br 3.78549030 +1 5.33363694 +1 0.00290323 +1
Rb 3.78757116 +1 2.73576518 +1 -2.57921818 +1
Br 0.12124282 +1 2.74515557 +1 -2.59532909 +1
Rb 3.78051939 +1 2.73567789 +1 2.58816543 +1
Br 0.11415044 +1 2.73948438 +1 2.59011193 +1
Rb -7.22051205 +1 0.15125193 +1 -0.00779132 +1
Br -3.55039744 +1 0.14733860 +1 0.00211053 +1
Rb -7.21696351 +1 5.34103125 +1 -0.00465766 +1
Br -3.54716029 +1 5.33219909 +1 -0.00212100 +1
Rb -3.54583487 +1 2.74038671 +1 -2.58950271 +1
Br -7.21514348 +1 2.74903961 +1 -2.59422176 +1
Rb -3.55284177 +1 2.74195697 +1 2.58964328 +1
Br -7.22222541 +1 2.74327913 +1 2.57952356 +1
Rb 0.12015121 +1 -5.03264619 +1 -5.19103588 +1
Br 3.78527599 +1 -5.04367079 +1 -5.18993511 +1
Rb 0.12485563 +1 0.15326195 +1 -5.19006599 +1
Br 3.79004383 +1 0.15080349 +1 -5.17998467 +1
Rb 3.79044701 +1 -2.44564693 +1 -7.77257744 +1
Br 0.12404750 +1 -2.44396976 +1 -7.78160464 +1
Rb 3.78544975 +1 -2.44758529 +1 -2.59577494 +1
Br 0.11906329 +1 -2.43744792 +1 -2.59904905 +1
Rb -7.21724964 +1 -5.03379631 +1 -5.19647296 +1
Br -3.54718502 +1 -5.02971914 +1 -5.19481327 +1
Rb -7.21262729 +1 0.16339096 +1 -5.19539650 +1
Br -3.54247511 +1 0.14930720 +1 -5.18621148 +1
Rb -3.54293238 +1 -2.43891079 +1 -7.78298725 +1
Br -7.21243151 +1 -2.43960585 +1 -7.78007657 +1
Rb -3.54806557 +1 -2.44218829 +1 -2.59418749 +1
Br -7.21722278 +1 -2.43333114 +1 -2.61020798 +1
Rb 0.10696827 +1 -5.03656126 +1 5.18415103 +1
Br 3.77213893 +1 -5.05295339 +1 5.19238435 +1
Rb 0.10899363 +1 0.14744214 +1 5.18508564 +1
Br 3.77392127 +1 0.14968245 +1 5.18724548 +1
Rb 3.77719851 +1 -2.45040124 +1 2.60593760 +1
Br 0.11088018 +1 -2.44159714 +1 2.59045318 +1
Rb 3.76982976 +1 -2.45449802 +1 7.77611608 +1
Br 0.10352658 +1 -2.44990453 +1 7.77778551 +1
Rb -7.23009399 +1 -5.03757197 +1 5.17957096 +1
Br -3.56036780 +1 -5.04093455 +1 5.18852319 +1
Rb -7.22829424 +1 0.15757964 +1 5.18091967 +1
Br -3.55843857 +1 0.14806178 +1 5.18305378 +1
Rb -3.55627387 +1 -2.44464062 +1 2.59555779 +1
Br -7.22569379 +1 -2.43702229 +1 2.59304075 +1
Rb -3.56354880 +1 -2.44859360 +1 7.77756889 +1
Br -7.23324955 +1 -2.44570761 +1 7.76708773 +1
Rb 0.11054707 +1 -10.22249377 +1 -0.00272010 +1
Br 3.77560189 +1 -10.23287161 +1 0.00054214 +1
Rb 0.11386009 +1 -5.03179903 +1 -0.00488218 +1
Br 3.77894053 +1 -5.03312579 +1 0.00405386 +1
Rb 3.78033955 +1 -7.63058763 +1 -2.58849400 +1
Br 0.11399497 +1 -7.62488484 +1 -2.59972302 +1
Rb 3.77499449 +1 -7.63752239 +1 2.59120513 +1
Br 0.10872939 +1 -7.62742811 +1 2.58786396 +1
Rb -7.22672518 +1 -10.22307984 +1 -0.00793356 +1
Br -3.55687281 +1 -10.21884385 +1 -0.00414380 +1
Rb -7.22346829 +1 -5.02114235 +1 -0.00958210 +1
Br -3.55350902 +1 -5.03502683 +1 0.00000231 +1
Rb -3.55305267 +1 -7.62406399 +1 -2.59927208 +1
Br -7.22248158 +1 -7.62013143 +1 -2.59719236 +1
Rb -3.55842722 +1 -7.63135950 +1 2.59281659 +1
Br -7.22792304 +1 -7.62274872 +1 2.57698029 +1
Tv -14.66767869 +1 0.01267777 +1 -0.01441056 +1
Tv 0.00605979 +1 -10.36235935 +1 -10.37215821 +1
Tv -0.01954920 +1 -10.37453243 +1 10.36915365 +1