SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 05:30:26 2021
No. of days remaining = 363
Empirical Formula: Mg18 I36 = 54 atoms
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium diiodide (MgI2)
h=-87 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1480.69084 KCAL/MOL = -6195.21048 KJ/MOL
H.o.F. per unit cell = -82.26060 KCAL, for 18 unit cells, unit cell = Mg1 I2
TOTAL ENERGY = -8550.58482 EV
ELECTRONIC ENERGY = -18886126.21436 EV
CORE-CORE REPULSION = 18877575.62954 EV
VOLUME OF UNIT CELL = 113.760 CUBIC ANGSTROMS
DENSITY = 4.060 GRAMS/CC
A = 4.383 ANGSTROMS
B = 4.364 ANGSTROMS
C = 6.596 ANGSTROMS
ALPHA = 97.745 DEGREES
BETA = 82.176 DEGREES
GAMMA = 113.994 DEGREES
VOLUME OF CLUSTER = 2047.68380 ANGSTROMS**3 = 1233.143 CM**3/MOLE
GRADIENT NORM = 13.28379 = 1.80770 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.327624 EV
HOMO LUMO ENERGIES (EV) = -9.328 -0.022
MOLECULAR WEIGHT = 5006.0520
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.07 GPa
Tv( 56) Pressure: -0.06 GPa
Tv( 57) Pressure: -0.10 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 13 MINUTES AND 10.531 SECONDS
COMPUTATION TIME = 13 MINUTES AND 5.611 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium diiodide (MgI2)
h=-87 hr=dean
Mg 0.06170358 +1 -0.24372042 +1 0.35824201 +1
I -1.92540160 +1 -2.55305665 +1 0.50708933 +1
I 0.43810797 +1 -0.75816088 +1 3.36221418 +1
Mg 1.64952679 +1 -1.63216186 +1 -3.55085600 +1
I -0.27075165 +1 -3.91266995 +1 -3.22811556 +1
I 2.15183337 +1 -2.09337313 +1 -0.41359049 +1
Mg 3.47377232 +1 -2.87590306 +1 -7.24431215 +1
I 1.33399617 +1 -5.25818989 +1 -7.05475545 +1
I 3.77323724 +1 -3.47469976 +1 -4.27719175 +1
Mg 0.04273121 +1 4.11047639 +1 0.74255057 +1
I -1.86732478 +1 1.81045829 +1 1.05693170 +1
I 0.58039879 +1 3.63735061 +1 3.88445030 +1
Mg 1.95759384 +1 2.76836017 +1 -2.89636558 +1
I -0.16223022 +1 0.43340298 +1 -2.76252811 +1
I 2.18497328 +1 2.26095195 +1 0.06663959 +1
Mg 3.48319920 +1 1.38713586 +1 -6.73724267 +1
I 1.39773824 +1 -0.98323940 +1 -6.64086600 +1
I 3.87210029 +1 0.79099441 +1 -3.78228444 +1
Mg 0.41535231 +1 8.51362313 +1 1.56125798 +1
I -1.74484881 +1 6.17373928 +1 1.59800525 +1
I 0.58887403 +1 7.98934567 +1 4.50768171 +1
Mg 1.89414979 +1 7.07790530 +1 -2.37245126 +1
I -0.11128614 +1 4.77091583 +1 -2.33459504 +1
I 2.26998529 +1 6.53436749 +1 0.60396955 +1
Mg 3.46140606 +1 5.76686211 +1 -6.19798738 +1
I 1.49646068 +1 3.33936967 +1 -6.02146626 +1
I 3.94288014 +1 5.22287005 +1 -3.22544117 +1
Mg 6.08650627 +1 -0.74087080 +1 3.07751739 +1
I 4.11432096 +1 -3.07994134 +1 3.19962458 +1
I 6.41242229 +1 -1.33062156 +1 6.05169901 +1
Mg 7.62218061 +1 -2.12893583 +1 -0.85027771 +1
I 5.69972544 +1 -4.40891396 +1 -0.52311524 +1
I 8.18046463 +1 -2.56658143 +1 2.25012527 +1
Mg 9.49993869 +1 -3.42618278 +1 -4.53765384 +1
I 7.31469472 +1 -5.77272904 +1 -4.38350131 +1
I 9.75014426 +1 -3.99631443 +1 -1.57304001 +1
Mg 6.00186848 +1 3.59973682 +1 3.45329318 +1
I 4.10572292 +1 1.29927080 +1 3.74829919 +1
I 6.55744406 +1 3.09882642 +1 6.59450883 +1
Mg 7.93629121 +1 2.25421536 +1 -0.22863187 +1
I 5.78816168 +1 -0.04999854 +1 -0.04744463 +1
I 8.14820411 +1 1.76030604 +1 2.84180844 +1
Mg 9.41653650 +1 0.85275369 +1 -4.18637177 +1
I 7.42965492 +1 -1.45063493 +1 -3.95912052 +1
I 9.81081625 +1 0.28750734 +1 -1.06752624 +1
Mg 6.49818136 +1 8.03644933 +1 4.31602813 +1
I 4.21150763 +1 5.68430209 +1 4.30813809 +1
I 6.60694955 +1 7.44067498 +1 7.21656821 +1
Mg 7.86529808 +1 6.59063214 +1 0.30847328 +1
I 5.87963262 +1 4.25816947 +1 0.35034453 +1
I 8.22515261 +1 6.02428453 +1 3.27745509 +1
Mg 9.41180962 +1 5.18209573 +1 -3.50946207 +1
I 7.48593170 +1 2.87950837 +1 -3.38915870 +1
I 9.91630646 +1 4.71974868 +1 -0.52520137 +1
Tv 4.94848266 +1 -4.12103517 +1 -11.46449853 +1
Tv 0.22864337 +1 13.00120320 +1 1.53185247 +1
Tv 12.27618794 +1 -2.49354662 +1 4.13534728 +1