SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:19:02 2021
No. of days remaining = 364
Empirical Formula: Te16 I64 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tellurium(iv) tetraiodide (TeI4) (ICSD 79)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -284.42532 KCAL/MOL = -1190.03556 KJ/MOL
H.o.F. per unit cell = -17.77658 KCAL, for 16 unit cells, unit cell = Te1 I4
TOTAL ENERGY = -18464.33837 EV
ELECTRONIC ENERGY = -31885913.83953 EV
CORE-CORE REPULSION = 31867449.50115 EV
VOLUME OF UNIT CELL = 3360.954 CUBIC ANGSTROMS
DENSITY = 5.021 GRAMS/CC
A = 14.644 ANGSTROMS
B = 16.823 ANGSTROMS
C = 13.643 ANGSTROMS
ALPHA = 89.975 DEGREES
BETA = 89.565 DEGREES
GAMMA = 89.887 DEGREES
GRADIENT NORM = 4.58820 = 0.51298 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 8.470753 EV
HOMO LUMO ENERGIES (EV) = -8.471 -2.954
MOLECULAR WEIGHT = 10163.4880
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.01 GPa
Tv( 82) Pressure: -0.01 GPa
Tv( 83) Pressure: -0.04 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 20 MINUTES AND 9.131 SECONDS
COMPUTATION TIME = 19 MINUTES AND 43.477 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tellurium(iv) tetraiodide (TeI4) (ICSD 79)
Te -0.18239956 +1 -0.07512869 +1 0.05716388 +1
Te -3.45390367 +1 -5.06431890 +1 5.61942838 +1
Te -4.59450921 +1 -5.86850488 +1 -6.00158558 +1
Te -1.32375832 +1 -0.88159554 +1 -11.56547871 +1
Te -2.19855908 +1 0.45182311 +1 -4.08181364 +1
Te -9.10944798 +1 2.86752641 +1 0.58190270 +1
Te -2.64453762 +1 -9.97034948 +1 -5.10841115 +1
Te 4.39668772 +1 -5.23260595 +1 -3.27916453 +1
Te -2.57692492 +1 -6.39479558 +1 -1.86540779 +1
Te 4.32695169 +1 -8.81165636 +1 -6.52945114 +1
Te -2.13272101 +1 4.02540755 +1 -0.83827743 +1
Te -9.17634019 +1 -0.71461662 +1 -2.66837901 +1
Te -4.78184971 +1 4.50103707 +1 -4.90661737 +1
Te -7.12289151 +1 -1.44712271 +1 1.70423108 +1
Te -8.01967271 +1 -2.15289118 +1 -10.03500920 +1
Te 2.34608781 +1 -4.49465585 +1 -7.65350137 +1
I -0.32892751 +1 -1.93214222 +1 2.10543959 +1
I -6.04466533 +1 -4.38112474 +1 4.91979809 +1
I -4.44751771 +1 -4.01272993 +1 -8.05102924 +1
I 1.26708934 +1 -1.56584534 +1 -10.86510014 +1
I 1.76999274 +1 -1.59703551 +1 -1.33511208 +1
I -2.61935445 +1 -2.35099930 +1 5.64475300 +1
I -6.60035974 +1 -7.36435733 +1 -7.34514842 +1
I -2.10177010 +1 -0.57500907 +1 -8.85347003 +1
I -6.54837538 +1 -4.34529244 +1 -4.60851365 +1
I -2.15664262 +1 -3.59480027 +1 -11.59320031 +1
I 1.82510482 +1 1.41893323 +1 1.40153712 +1
I -2.67623946 +1 -5.37150229 +1 2.90689938 +1
I -0.16757282 +1 -1.04674705 +1 -5.08873760 +1
I -8.48983425 +1 5.49801862 +1 0.29526050 +1
I -4.72320040 +1 -11.07647144 +1 -6.46480700 +1
I 3.82364454 +1 -5.24910974 +1 -0.62287729 +1
I -4.60873908 +1 -4.89619280 +1 -0.86024042 +1
I 3.70694714 +1 -11.44174554 +1 -6.24194640 +1
I -0.05521458 +1 5.13413834 +1 0.51833185 +1
I -8.60584544 +1 -0.69606432 +1 -5.32529752 +1
I -4.30118210 +1 -0.83266663 +1 -5.20714108 +1
I -9.95605017 +1 2.90089352 +1 3.15438244 +1
I -0.59076132 +1 -11.25491475 +1 -6.31918030 +1
I 5.29471231 +1 -2.68769810 +1 -3.51212571 +1
I -0.47504466 +1 -5.11120519 +1 -0.73801980 +1
I 5.17543949 +1 -8.84398295 +1 -9.10162750 +1
I -4.18757910 +1 5.30910356 +1 0.37257563 +1
I -10.07492199 +1 -3.25902734 +1 -2.43783770 +1
I -6.42866499 +1 2.77972563 +1 -6.12316478 +1
I -7.98864615 +1 -0.79478454 +1 4.14858271 +1
I -6.42684240 +1 -3.56067649 +1 -11.65852719 +1
I 3.27083184 +1 -2.01747534 +1 -7.25636672 +1
I -6.36848306 +1 -0.43388656 +1 -8.82062745 +1
I 3.21056897 +1 -5.14878495 +1 -10.09760442 +1
I -6.37385479 +1 5.91005126 +1 -3.28363094 +1
I -8.04756808 +1 -3.92448107 +1 1.30784480 +1
I -4.21435085 +1 6.25964947 +1 -6.85769987 +1
I -4.48963605 +1 -1.83531403 +1 2.07797545 +1
I -8.58748052 +1 -3.91184815 +1 -8.08440111 +1
I -0.28730685 +1 -4.10806501 +1 -8.02465756 +1
I -2.35642672 +1 -1.58933083 +1 -1.43571206 +1
I -12.23313266 +1 3.50054370 +1 -0.44686616 +1
I -2.47924116 +1 -7.53831534 +1 -7.40416622 +1
I 7.51502170 +1 -6.25294076 +1 -2.60247539 +1
I -2.41905590 +1 -4.35173976 +1 -4.51059390 +1
I 7.45121023 +1 -9.44441489 +1 -5.50099052 +1
I -2.30039896 +1 1.59800490 +1 1.45930358 +1
I -12.29406785 +1 0.30824748 +1 -3.34646192 +1
I -2.02759194 +1 2.47595830 +1 -5.89757943 +1
I -6.57016075 +1 2.00599965 +1 1.07177849 +1
I -2.80636048 +1 -11.57511551 +1 -2.91291092 +1
I 1.85094747 +1 -4.77909220 +1 -4.14230673 +1
I -2.74766538 +1 -8.42039471 +1 -0.05110663 +1
I 1.78787923 +1 -7.94917387 +1 -7.02050247 +1
I -1.97163473 +1 5.63281079 +1 -3.03224658 +1
I -6.63056129 +1 -1.17010272 +1 -1.80781880 +1
I 0.14119771 +1 2.04653299 +1 -2.29315255 +1
I -8.44443841 +1 2.55066343 +1 -2.68285067 +1
I -4.91886014 +1 -7.99109428 +1 -3.65211925 +1
I -4.35935628 +1 -0.19578122 +1 -12.26605884 +1
I -4.41055577 +1 2.26787745 +1 -2.44699990 +1
I -10.01897561 +1 -0.28985008 +1 0.48252398 +1
I -0.36491470 +1 -8.22106753 +1 -3.49074915 +1
I -6.23700943 +1 -10.52062278 +1 -0.83671975 +1
Tv 8.02776145 +1 -8.30380051 +1 9.00189932 +1
Tv 0.24269561 +1 12.44508243 +1 11.31753563 +1
Tv 11.46539753 +1 4.85601440 +1 -5.57693499 +1