SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:41:42 2021
No. of days remaining = 364
Empirical Formula: Tl32 F32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) fluoride (TlF) (ICSD 90992)
h=-77.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1999.26352 KCAL/MOL = -8364.91857 KJ/MOL
H.o.F. per unit cell = -62.47699 KCAL, for 32 unit cells, unit cell = Tl1 F1
TOTAL ENERGY = -16804.34033 EV
ELECTRONIC ENERGY = -18428920.17694 EV
CORE-CORE REPULSION = 18412115.83661 EV
VOLUME OF UNIT CELL = 182.077 CUBIC ANGSTROMS
DENSITY = 8.148 GRAMS/CC
A = 5.070 ANGSTROMS
B = 5.174 ANGSTROMS
C = 6.940 ANGSTROMS
ALPHA = 90.084 DEGREES
BETA = 89.475 DEGREES
GAMMA = 90.046 DEGREES
VOLUME OF CLUSTER = 1456.61582 ANGSTROMS**3 = 877.194 CM**3/MOLE
GRADIENT NORM = 4.76134 = 0.59517 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 9.698996 EV
HOMO LUMO ENERGIES (EV) = -9.699 0.414
MOLECULAR WEIGHT = 7147.7888
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.03 GPa
Tv( 66) Pressure: -0.08 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 5 MINUTES AND 20.822 SECONDS
COMPUTATION TIME = 5 MINUTES AND 15.200 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) fluoride (TlF) (ICSD 90992)
h=-77.6 hr=crc
Tl -0.12365139 +1 -0.34106849 +1 0.37312470 +1
Tl -3.63614385 +1 -0.26087101 +1 0.52495906 +1
Tl -2.05959390 +1 -3.74234722 +1 0.56025761 +1
Tl -1.86121382 +1 -1.76814797 +1 3.66143981 +1
F 0.78652576 +1 -1.92186759 +1 1.51697869 +1
F -3.79878010 +1 -2.38888850 +1 0.81063192 +1
F -1.06673669 +1 -2.15085723 +1 -0.54037333 +1
F -1.83608384 +1 -0.65826771 +1 1.78861948 +1
Tl 3.35110114 +1 -2.31109520 +1 -2.74379635 +1
Tl -0.16327038 +1 -2.22993526 +1 -2.58979275 +1
Tl 1.41701274 +1 -5.70352442 +1 -2.56505959 +1
Tl 1.61117318 +1 -3.73739110 +1 0.54383287 +1
F 4.25638396 +1 -3.89300213 +1 -1.59928130 +1
F -0.32893007 +1 -4.35883236 +1 -2.30834638 +1
F 2.40190940 +1 -4.11119124 +1 -3.66828690 +1
F 1.63800563 +1 -2.63304450 +1 -1.32888931 +1
Tl 3.81351598 +1 1.50351901 +1 3.22505672 +1
Tl 0.25144381 +1 1.56074291 +1 3.33340052 +1
Tl 1.69187193 +1 -1.80042956 +1 3.57070024 +1
Tl 1.86957373 +1 0.16460567 +1 6.65302090 +1
F 4.38163908 +1 -0.07344877 +1 4.60039777 +1
F -0.07484502 +1 -0.47984414 +1 3.99208556 +1
F 2.06475993 +1 0.21463671 +1 2.89178182 +1
F 1.32663447 +1 1.70694767 +1 5.24331367 +1
Tl 7.28264838 +1 -0.46267760 +1 0.11238160 +1
Tl 3.71888791 +1 -0.40975615 +1 0.21749600 +1
Tl 5.16403793 +1 -3.76884126 +1 0.45659577 +1
Tl 5.34153235 +1 -1.80630858 +1 3.54345610 +1
F 7.85237573 +1 -2.04534904 +1 1.47763911 +1
F 3.39720799 +1 -2.45025634 +1 0.87875051 +1
F 5.53713087 +1 -1.75346928 +1 -0.22127039 +1
F 4.79282289 +1 -0.26631908 +1 2.13055790 +1
Tl -0.12483385 +1 5.48616084 +1 -3.37491380 +1
Tl -3.64144867 +1 5.56244786 +1 -3.22611285 +1
Tl -2.05373465 +1 2.07853234 +1 -3.17936050 +1
Tl -1.87098088 +1 4.04719993 +1 -0.08886194 +1
F 0.82865083 +1 3.92478118 +1 -2.24152380 +1
F -3.80081843 +1 3.42990346 +1 -2.99185486 +1
F -1.01567340 +1 3.64974916 +1 -4.27880554 +1
F -1.83775633 +1 5.11880621 +1 -1.98734314 +1
Tl 3.35196131 +1 3.50861271 +1 -6.49206762 +1
Tl -0.16229032 +1 3.59511958 +1 -6.34039732 +1
Tl 1.41733294 +1 0.11197906 +1 -6.30088077 +1
Tl 1.60239384 +1 2.07916535 +1 -3.20168703 +1
F 4.29217087 +1 1.94479308 +1 -5.35325190 +1
F -0.32974015 +1 1.46170303 +1 -6.11176749 +1
F 2.45216404 +1 1.68034558 +1 -7.40341733 +1
F 1.63618760 +1 3.14144617 +1 -5.10510117 +1
Tl 3.81773380 +1 7.33290377 +1 -0.52319148 +1
Tl 0.24209810 +1 7.38466499 +1 -0.41328902 +1
Tl 1.68675340 +1 4.01900074 +1 -0.17383134 +1
Tl 1.87239309 +1 5.98426397 +1 2.89811607 +1
F 4.42371219 +1 5.76438921 +1 0.84365467 +1
F -0.08632382 +1 5.33356593 +1 0.21608447 +1
F 2.07086623 +1 6.04941395 +1 -0.82001011 +1
F 1.30121963 +1 7.52767813 +1 1.49531406 +1
Tl 7.28786739 +1 5.36436000 +1 -3.62890703 +1
Tl 3.71055265 +1 5.41189682 +1 -3.53636799 +1
Tl 5.16162817 +1 2.05057252 +1 -3.28765000 +1
Tl 5.34119382 +1 4.01670221 +1 -0.20940919 +1
F 7.89170544 +1 3.78520954 +1 -2.27579364 +1
F 3.38785326 +1 3.36448793 +1 -2.89920617 +1
F 5.54261267 +1 4.08090126 +1 -3.94118530 +1
F 4.76210982 +1 5.55368384 +1 -1.62130933 +1
Tv 6.96278909 +1 -3.92986655 +1 -6.23749820 +1
Tv 7.51788013 +1 3.83818408 +1 5.98727802 +1
Tv 0.01822620 +1 11.65930784 +1 -7.53226734 +1