SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:50:52 2021
No. of days remaining = 365
Empirical Formula: Tl8 Rb24 F48 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4225.16785 KCAL/MOL = -17678.10228 KJ/MOL
H.o.F. per unit cell = -528.14598 KCAL, for 8 unit cells, unit cell = Tl1 Rb3 F6
TOTAL ENERGY = -23022.05770 EV
ELECTRONIC ENERGY = -25020110.84999 EV
CORE-CORE REPULSION = 24997088.79229 EV
VOLUME OF UNIT CELL = 502.979 CUBIC ANGSTROMS
DENSITY = 3.795 GRAMS/CC
A = 8.563 ANGSTROMS
B = 7.647 ANGSTROMS
C = 7.850 ANGSTROMS
ALPHA = 101.881 DEGREES
BETA = 89.463 DEGREES
GAMMA = 90.396 DEGREES
VOLUME OF CLUSTER = 2011.91462 ANGSTROMS**3 = 1211.602 CM**3/MOLE
GRADIENT NORM = 4.59631 = 0.51388 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.093118 EV
HOMO LUMO ENERGIES (EV) = -11.093 -5.613
MOLECULAR WEIGHT = 4598.1104
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.02 GPa
Tv( 82) Pressure: -0.04 GPa
Tv( 83) Pressure: 0.07 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 1 MINUTE AND 23.578 SECONDS
COMPUTATION TIME = 1 MINUTE AND 22.188 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
Tl -0.92834785 +1 -0.21916253 +1 -0.25199009 +1
Tl -6.53102019 +1 0.32576224 +1 -0.06824704 +1
Rb -4.34318464 +1 -2.88783906 +1 -0.02832780 +1
Rb -3.10431960 +1 3.09080801 +1 0.01341393 +1
Rb -0.85073015 +1 2.81682174 +1 4.00830613 +1
Rb -3.94245457 +1 -0.13123800 +1 3.40771588 +1
Rb -3.61405806 +1 0.34150213 +1 -3.48516317 +1
Rb -0.66478106 +1 3.52374719 +1 -3.88137322 +1
F 3.36334246 +1 0.90967264 +1 0.11532031 +1
F -1.68562858 +1 -1.87689948 +1 0.72382342 +1
F -5.17117723 +1 1.96223504 +1 -0.51805475 +1
F -8.21754937 +1 -0.95564258 +1 0.46500091 +1
F 1.96849365 +1 0.68251725 +1 0.26100611 +1
F -2.24632507 +1 0.89008336 +1 -1.38384422 +1
F -0.23527032 +1 1.36629603 +1 0.87848655 +1
F 0.45513041 +1 -1.19670062 +1 -1.42786994 +1
F -4.95540407 +1 -0.65503221 +1 1.13253691 +1
F -7.66468355 +1 1.26789163 +1 -1.66287934 +1
F -7.37479407 +1 1.49137297 +1 1.55298768 +1
F -5.82563238 +1 -1.40363492 +1 -1.22903830 +1
Tl 2.68657012 +1 -3.55405006 +1 -5.81968088 +1
Tl -3.20256507 +1 -3.01175106 +1 -5.89945242 +1
Rb -0.87424377 +1 -6.14475188 +1 -6.03529437 +1
Rb 0.39277093 +1 -0.38100273 +1 -5.83443254 +1
Rb 2.82336562 +1 -0.65078170 +1 -2.04795472 +1
Rb -0.29254003 +1 -3.57194778 +1 -2.64822330 +1
Rb 0.00224049 +1 -2.99314322 +1 -9.32913453 +1
Rb 2.87126956 +1 0.25015090 +1 -9.83517917 +1
F 4.41927902 +1 -2.32084285 +1 -6.25332043 +1
F 1.49986687 +1 -5.33155138 +1 -5.45322547 +1
F -2.00488831 +1 -1.23622867 +1 -6.23074365 +1
F -4.94042749 +1 -4.24190581 +1 -5.37655273 +1
F 3.89451961 +1 -4.54505183 +1 -4.28615531 +1
F 1.31312236 +1 -2.48166974 +1 -7.09886667 +1
F 1.78150568 +1 -2.21396913 +1 -4.31566123 +1
F 3.60120730 +1 -4.64910931 +1 -7.54653305 +1
F -1.83333985 +1 -4.01941757 +1 -4.52415399 +1
F -4.31222759 +1 -2.09713512 +1 -7.54117414 +1
F -4.13625827 +1 -1.85642076 +1 -4.27134608 +1
F -2.40638401 +1 -4.56601832 +1 -7.18736382 +1
Tl 3.28607953 +1 -3.24398291 +1 6.07165788 +1
Tl -3.38207015 +1 -3.54754272 +1 5.78857034 +1
Rb -0.12655982 +1 -5.71764580 +1 5.99231206 +1
Rb 0.07640246 +1 -1.02872961 +1 6.05380189 +1
Rb 3.16256581 +1 -0.00424819 +1 9.44237127 +1
Rb 0.33759633 +1 -3.20363222 +1 9.95062409 +1
Rb -0.43000105 +1 -3.49116950 +1 2.19250680 +1
Rb 2.88882877 +1 -0.51548294 +1 2.75493761 +1
F 4.97504134 +1 -1.96585629 +1 6.51818261 +1
F 2.19126925 +1 -5.08859262 +1 5.69881490 +1
F -2.23530994 +1 -1.74742490 +1 6.17904691 +1
F -5.05880873 +1 -4.84007297 +1 5.23269626 +1
F 4.24519563 +1 -4.30822822 +1 7.76226541 +1
F 2.20714134 +1 -1.96821283 +1 4.61447598 +1
F 1.64267643 +1 -2.50118926 +1 7.27563459 +1
F 4.51162464 +1 -4.09393990 +1 4.48253564 +1
F -2.29685050 +1 -4.87033627 +1 7.11433208 +1
F -4.44597214 +1 -2.40305465 +1 4.22538946 +1
F -4.57875773 +1 -2.77933449 +1 7.44870532 +1
F -1.89017544 +1 -4.26208964 +1 4.35142608 +1
Tl 6.77179686 +1 -6.57222748 +1 0.18242728 +1
Tl 0.10234235 +1 -6.75317065 +1 0.06868398 +1
Rb 3.28609093 +1 -9.04089491 +1 0.04046032 +1
Rb 3.55024927 +1 -4.38785778 +1 0.19824978 +1
Rb 6.64415513 +1 -3.41144399 +1 3.57131716 +1
Rb 3.83655990 +1 -6.62332258 +1 4.02243086 +1
Rb 2.97918612 +1 -6.93263672 +1 -3.86418408 +1
Rb 6.14423554 +1 -3.97553149 +1 -3.29409493 +1
F 8.46337618 +1 -5.27557926 +1 0.63013277 +1
F 5.63893481 +1 -8.36610850 +1 -0.34953527 +1
F 1.08048415 +1 -4.82490059 +1 0.43560957 +1
F -1.80261523 +1 -7.79607641 +1 -0.20459860 +1
F 7.79351758 +1 -7.69099462 +1 1.76637166 +1
F 5.72013211 +1 -5.14218476 +1 -1.09373408 +1
F 5.12244137 +1 -5.91719701 +1 1.44437083 +1
F 7.97642438 +1 -7.39464021 +1 -1.45167302 +1
F 1.12237833 +1 -8.11159639 +1 1.38298407 +1
F -1.00575126 +1 -5.61787124 +1 -1.49187443 +1
F -1.12370271 +1 -5.78423492 +1 1.63058324 +1
F 1.65478567 +1 -7.46489376 +1 -1.23823782 +1
Tv 5.94906347 +1 6.15903703 +1 0.06259073 +1
Tv 6.85883595 +1 -6.65061696 +1 -11.94234466 +1
Tv 7.21720098 +1 -6.88982974 +1 12.12117775 +1