SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:02:02 2021
No. of days remaining = 364
Empirical Formula: Tl27 I27 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) iodide (TlI) (ICSD 61520)
h=-29.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -434.63359 KCAL/MOL = -1818.50693 KJ/MOL
H.o.F. per unit cell = -16.09754 KCAL, for 27 unit cells, unit cell = Tl1 I1
TOTAL ENERGY = -7654.42050 EV
ELECTRONIC ENERGY = -16637720.06495 EV
CORE-CORE REPULSION = 16630065.64446 EV
VOLUME OF UNIT CELL = 67.723 CUBIC ANGSTROMS
DENSITY = 8.123 GRAMS/CC
A = 4.077 ANGSTROMS
B = 4.075 ANGSTROMS
C = 4.076 ANGSTROMS
ALPHA = 90.001 DEGREES
BETA = 89.973 DEGREES
GAMMA = 89.983 DEGREES
VOLUME OF CLUSTER = 1828.51645 ANGSTROMS**3 = 1101.158 CM**3/MOLE
GRADIENT NORM = 25.15516 = 3.42318 PER ATOM
NO. OF FILLED LEVELS = 135
IONIZATION POTENTIAL = 8.715884 EV
HOMO LUMO ENERGIES (EV) = -8.716 -1.386
MOLECULAR WEIGHT = 8944.4115
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.70 GPa
Tv( 56) Pressure: 0.64 GPa
Tv( 57) Pressure: 0.67 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 23 MINUTES AND 28.485 SECONDS
COMPUTATION TIME = 23 MINUTES AND 3.266 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) iodide (TlI) (ICSD 61520)
h=-29.6 hr=crc
Tl 0.16390639 +1 -0.01801034 +1 -0.00614127 +1
I -3.36462839 +1 -0.02676673 +1 -0.00790791 +1
Tl 2.51285665 +1 3.31637239 +1 -0.00641963 +1
I -1.01652801 +1 3.30619377 +1 -0.00744704 +1
Tl 4.85740591 +1 6.65023301 +1 -0.00547840 +1
I 1.33055298 +1 6.63911904 +1 -0.00780458 +1
Tl 2.52025212 +1 -1.67622492 +1 -2.88578661 +1
I -1.00785169 +1 -1.68353927 +1 -2.88381657 +1
Tl 4.86927679 +1 1.66244784 +1 -2.88467854 +1
I 1.33822764 +1 1.64999325 +1 -2.88350864 +1
Tl 7.21480389 +1 4.99334463 +1 -2.88542309 +1
I 3.68600746 +1 4.98469717 +1 -2.88287833 +1
Tl 4.87841960 +1 -3.33131135 +1 -5.76509713 +1
I 1.34895868 +1 -3.34145138 +1 -5.76723757 +1
Tl 7.22689387 +1 0.00262220 +1 -5.76517865 +1
I 3.69651141 +1 -0.00645440 +1 -5.76563279 +1
Tl 9.57216131 +1 3.33440674 +1 -5.76608525 +1
I 6.04426078 +1 3.32612746 +1 -5.76622735 +1
Tl 2.51751117 +1 -1.67446739 +1 2.87993054 +1
I -1.01343733 +1 -1.68074924 +1 2.86971960 +1
Tl 4.86796106 +1 1.66290090 +1 2.87901111 +1
I 1.33413613 +1 1.65280701 +1 2.86980273 +1
Tl 7.21392753 +1 4.99518580 +1 2.88108467 +1
I 3.68204627 +1 4.98663070 +1 2.86941071 +1
Tl 4.87416308 +1 -3.33227262 +1 -0.00072402 +1
I 1.34139738 +1 -3.33719917 +1 -0.00575353 +1
Tl 7.22470949 +1 0.00726062 +1 -0.00024139 +1
I 3.68900802 +1 -0.00313603 +1 -0.00566066 +1
Tl 9.57145407 +1 3.33691923 +1 0.00009675 +1
I 6.03762709 +1 3.33253419 +1 -0.00507705 +1
Tl 7.23396953 +1 -4.98710757 +1 -2.87981503 +1
I 3.69953140 +1 -4.99558789 +1 -2.88840849 +1
Tl 9.58195777 +1 -1.65248269 +1 -2.88050379 +1
I 6.04647047 +1 -1.65989425 +1 -2.88701574 +1
Tl 11.92849152 +1 1.67797474 +1 -2.88015161 +1
I 8.39527202 +1 1.67351753 +1 -2.88775107 +1
Tl 4.87571548 +1 -3.32987783 +1 5.76666284 +1
I 1.34463244 +1 -3.33762168 +1 5.76155929 +1
Tl 7.22375844 +1 0.00374443 +1 5.76630030 +1
I 3.69173701 +1 -0.00358952 +1 5.76113042 +1
Tl 9.56888228 +1 3.33659920 +1 5.76783395 +1
I 6.03931069 +1 3.32896623 +1 5.76111196 +1
Tl 7.23280006 +1 -4.98748791 +1 2.88648782 +1
I 3.70148830 +1 -4.99438377 +1 2.88501577 +1
Tl 9.58110005 +1 -1.65169866 +1 2.88734730 +1
I 6.04852941 +1 -1.66160815 +1 2.88445315 +1
Tl 11.92723854 +1 1.67867419 +1 2.88721239 +1
I 8.39686380 +1 1.67254278 +1 2.88554851 +1
Tl 9.59064340 +1 -6.64231797 +1 0.00606056 +1
I 6.05831475 +1 -6.65189279 +1 0.00087167 +1
Tl 11.93827309 +1 -3.30919403 +1 0.00576029 +1
I 8.40478221 +1 -3.31746877 +1 0.00186623 +1
Tl 14.28419878 +1 0.02170281 +1 0.00573121 +1
I 10.75319486 +1 0.01456360 +1 0.00157000 +1
Tv 7.04241116 +1 10.00038107 +1 0.00232919 +1
Tv 7.07621407 +1 -4.97669554 +1 -8.63815846 +1
Tv 7.06665244 +1 -4.97153541 +1 8.65329187 +1