SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:17:25 2021
No. of days remaining = 365
Empirical Formula: Sc24 I72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium(iii) triiodide (ScI3)
h=-143.4 hr=hwic2002
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3465.69204 KCAL/MOL = -14500.45550 KJ/MOL
H.o.F. per unit cell = -144.40384 KCAL, for 24 unit cells, unit cell = Sc1 I3
TOTAL ENERGY = -17237.62495 EV
ELECTRONIC ENERGY = -58445547.59666 EV
CORE-CORE REPULSION = 58428309.97171 EV
VOLUME OF UNIT CELL = 910.754 CUBIC ANGSTROMS
DENSITY = 4.657 GRAMS/CC
A = 18.983 ANGSTROMS
B = 7.434 ANGSTROMS
C = 7.430 ANGSTROMS
ALPHA = 119.713 DEGREES
BETA = 90.067 DEGREES
GAMMA = 89.915 DEGREES
VOLUME OF CLUSTER = 3643.01735 ANGSTROMS**3 = 2193.875 CM**3/MOLE
GRADIENT NORM = 3.00162 = 0.30635 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 10.762954 EV
HOMO LUMO ENERGIES (EV) = -10.763 -2.919
MOLECULAR WEIGHT = 10216.0656
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.01 GPa
Tv( 98) Pressure: -0.01 GPa
Tv( 99) Pressure: -0.02 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 44 MINUTES AND 56.242 SECONDS
COMPUTATION TIME = 44 MINUTES AND 10.973 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium(iii) triiodide (ScI3)
h=-143.4 hr=hwic2002
Sc 1.27023020 +1 0.15329661 +1 -0.21514573 +1
I -4.77988538 +1 -5.03246207 +1 -1.80281534 +1
I -5.29575412 +1 -0.35094310 +1 -1.72792684 +1
I -2.21144763 +1 1.92199526 +1 -0.75105953 +1
I -1.81096897 +1 -2.12846909 +1 -1.17606192 +1
I -2.49573777 +1 -0.40555855 +1 -4.84655404 +1
I -11.08422508 +1 -5.53211332 +1 -1.33228857 +1
I -11.48381766 +1 -1.48789920 +1 -0.90202664 +1
I -12.00001702 +1 3.19116158 +1 -0.83076749 +1
I -8.70366236 +1 -0.91653369 +1 -3.65566780 +1
I -8.51598836 +1 1.41586067 +1 -0.27887629 +1
I -7.99840358 +1 -3.25565397 +1 -0.35211969 +1
I 0.91094394 +1 0.15238670 +1 -2.91416182 +1
I 0.51198389 +1 4.19997598 +1 -2.49023623 +1
I 1.40864035 +1 -3.89590063 +1 -2.62376563 +1
I 4.49082959 +1 -1.62165256 +1 -1.64478368 +1
I 3.69497846 +1 0.71495391 +1 -5.66418063 +1
I 3.99545677 +1 2.42448657 +1 -1.94118395 +1
Sc -8.07517789 +1 -0.92158778 +1 1.04640096 +1
Sc -14.56679123 +1 -3.76383551 +1 -1.86461722 +1
Sc -5.21688614 +1 -2.69031590 +1 -3.11859300 +1
Sc -2.57287021 +1 1.93030681 +1 -3.45091439 +1
Sc -11.92221566 +1 0.85256390 +1 -2.22137426 +1
I -5.79484738 +1 3.69848602 +1 -2.02318454 +1
Sc 1.05370038 +1 6.53588421 +1 3.58593052 +1
I -4.99264003 +1 1.35253376 +1 2.00133986 +1
I -5.50989085 +1 6.02433097 +1 2.07313427 +1
I -2.42651018 +1 8.30630702 +1 3.04807423 +1
I -2.02317888 +1 4.25669932 +1 2.63009414 +1
I -2.70829588 +1 5.96786465 +1 -1.04732092 +1
I -11.30001287 +1 0.85051032 +1 2.47385583 +1
I -11.69741018 +1 4.89144897 +1 2.90067971 +1
I -12.21353190 +1 9.57143884 +1 2.97359143 +1
I -8.91924019 +1 5.46680815 +1 0.14600181 +1
I -8.72784793 +1 7.79289506 +1 3.52644635 +1
I -8.21411279 +1 3.11468421 +1 3.44636138 +1
I 0.69588797 +1 6.53599763 +1 0.88614203 +1
I 0.29791428 +1 10.58739029 +1 1.31637076 +1
I 1.19361631 +1 2.48807662 +1 1.18287078 +1
I 4.27673090 +1 4.76181019 +1 2.16236419 +1
I 3.48080907 +1 7.09475736 +1 -1.85987615 +1
I 3.78080418 +1 8.80698565 +1 1.86302964 +1
Sc -8.28849479 +1 5.45071804 +1 4.84239973 +1
Sc -14.77976048 +1 2.61680332 +1 1.94267394 +1
Sc -5.43332518 +1 3.68913301 +1 0.67560576 +1
Sc -2.78668161 +1 8.30455390 +1 0.34872034 +1
Sc -12.13789618 +1 7.23180285 +1 1.58223448 +1
I -6.00821711 +1 10.08242378 +1 1.78803443 +1
Sc 2.48079098 +1 -6.23748788 +1 3.38401861 +1
I -3.58612777 +1 -11.40593233 +1 1.79330931 +1
I -4.09811545 +1 -6.73382244 +1 1.87304818 +1
I -1.01009438 +1 -4.46491659 +1 2.85332489 +1
I -0.61170048 +1 -8.51042005 +1 2.41941993 +1
I -1.29448581 +1 -6.79561710 +1 -1.24833718 +1
I -9.88437812 +1 -11.92042861 +1 2.27118784 +1
I -10.28913820 +1 -7.86265705 +1 2.68959691 +1
I -10.80491850 +1 -3.19254502 +1 2.77141864 +1
I -7.50251272 +1 -7.30635002 +1 -0.06307096 +1
I -7.31970361 +1 -4.96179359 +1 3.31719638 +1
I -6.80597664 +1 -9.63831632 +1 3.24523432 +1
I 2.11453855 +1 -6.23241800 +1 0.68526087 +1
I 1.71027260 +1 -2.18447334 +1 1.10760691 +1
I 2.60988812 +1 -10.28180355 +1 0.97727432 +1
I 5.69256910 +1 -8.00928223 +1 1.95310283 +1
I 4.89280342 +1 -5.66751277 +1 -2.06878357 +1
I 5.19464969 +1 -3.95481773 +1 1.66296420 +1
Sc -6.88436361 +1 -7.30131232 +1 4.63957458 +1
Sc -13.36290555 +1 -10.14230109 +1 1.73293058 +1
Sc -4.01982863 +1 -9.06572488 +1 0.47018834 +1
Sc -1.36330718 +1 -4.46178594 +1 0.15327144 +1
Sc -10.72482723 +1 -5.52335905 +1 1.36621277 +1
I -4.59178394 +1 -2.69094429 +1 1.57743058 +1
Sc 2.25808899 +1 0.14857655 +1 7.19082912 +1
I -3.79636534 +1 -5.03243196 +1 5.60180950 +1
I -4.31037669 +1 -0.35922470 +1 5.67619006 +1
I -1.22593669 +1 1.91986275 +1 6.65047232 +1
I -0.82524380 +1 -2.13161969 +1 6.22842048 +1
I -1.50689342 +1 -0.41619903 +1 2.55423864 +1
I -10.09884267 +1 -5.53660632 +1 6.07470245 +1
I -10.50054695 +1 -1.48533181 +1 6.49788056 +1
I -11.01590306 +1 3.18613964 +1 6.57390698 +1
I -7.71707508 +1 -0.92279526 +1 3.74606435 +1
I -7.53205707 +1 1.41461471 +1 7.12204799 +1
I -7.01554715 +1 -3.26166587 +1 7.04879827 +1
I 1.89807589 +1 0.14889456 +1 4.49045431 +1
I 1.49557216 +1 4.19975627 +1 4.91241454 +1
I 2.39553826 +1 -3.90189993 +1 4.78183880 +1
I 5.47733624 +1 -1.62858074 +1 5.75585361 +1
I 4.67575664 +1 0.72149178 +1 1.73464591 +1
I 4.98019246 +1 2.42519458 +1 5.46612304 +1
Sc -7.09044077 +1 -0.92474052 +1 8.44331054 +1
Sc -13.57829434 +1 -3.75512877 +1 5.53633344 +1
Sc -4.23417753 +1 -2.69427292 +1 4.27833308 +1
Sc -1.58380839 +1 1.91702973 +1 3.95228894 +1
Sc -10.93986091 +1 0.85249028 +1 5.17395716 +1
I -4.80789003 +1 3.68994802 +1 5.37604182 +1
Tv 18.69846171 +1 2.13892818 +1 -2.48046735 +1
Tv -0.42915834 +1 12.76891409 +1 7.60608823 +1
Tv 2.39839619 +1 -12.78099182 +1 7.19259466 +1