SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:29:13 2021
No. of days remaining = 365
Empirical Formula: O36 K12 I12 = 60 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium iodate (hexagonal) (KIO3) (ICSD 97995)
h=-119.89 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -973.36345 KCAL/MOL = -4072.55268 KJ/MOL
H.o.F. per unit cell = -81.11362 KCAL, for 12 unit cells, unit cell = O3 K1 I1
TOTAL ENERGY = -13363.66793 EV
ELECTRONIC ENERGY = -27253977.63100 EV
CORE-CORE REPULSION = 27240613.96307 EV
VOLUME OF UNIT CELL = 322.205 CUBIC ANGSTROMS
DENSITY = 3.309 GRAMS/CC
A = 8.954 ANGSTROMS
B = 6.441 ANGSTROMS
C = 6.464 ANGSTROMS
ALPHA = 120.197 DEGREES
BETA = 90.105 DEGREES
GAMMA = 89.757 DEGREES
VOLUME OF CLUSTER = 1288.82149 ANGSTROMS**3 = 776.146 CM**3/MOLE
GRADIENT NORM = 4.94256 = 0.63808 PER ATOM
NO. OF FILLED LEVELS = 156
IONIZATION POTENTIAL = 6.190840 EV
HOMO LUMO ENERGIES (EV) = -6.191 4.344
MOLECULAR WEIGHT = 2568.0120
Pressure required to constrain translation vectors
Tv( 61) Pressure: -0.01 GPa
Tv( 62) Pressure: 0.02 GPa
Tv( 63) Pressure: -0.00 GPa
SCF CALCULATIONS = 46
WALL-CLOCK TIME = 12 MINUTES AND 57.031 SECONDS
COMPUTATION TIME = 12 MINUTES AND 39.728 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium iodate (hexagonal) (KIO3) (ICSD 97995)
h=-119.89 hr=dean
K 0.18806960 +1 0.31834964 +1 0.20927575 +1
K -4.91462414 +1 -4.66741798 +1 -0.12904996 +1
K -4.72029570 +1 0.21186394 +1 0.13472575 +1
I -2.74175500 +1 -2.27375521 +1 -2.33038438 +1
I -2.33269465 +1 -2.11033020 +1 2.21229238 +1
I -2.03545630 +1 2.45775367 +1 2.65064993 +1
O -1.58317706 +1 0.75965064 +1 3.07149932 +1
O -1.48895996 +1 2.45669949 +1 0.90403194 +1
O -3.80627346 +1 2.24099889 +1 2.34188697 +1
O -2.75351668 +1 -4.03157545 +1 -1.83084256 +1
O -3.05913553 +1 -2.51626041 +1 -4.09843879 +1
O -4.40924625 +1 -1.84042986 +1 -1.78124820 +1
O -2.68463916 +1 -3.86714205 +1 1.94259021 +1
O -1.86429435 +1 -1.62112807 +1 0.53751456 +1
O -4.06353321 +1 -1.51592439 +1 2.19993525 +1
K 0.13916811 +1 4.87996761 +1 -4.19948769 +1
K -5.18865016 +1 -0.35143937 +1 -5.02256453 +1
K -4.48556937 +1 4.82627484 +1 -4.54118968 +1
I -2.43995352 +1 2.12778114 +1 -6.85349673 +1
I -2.31927566 +1 2.39687473 +1 -2.19406432 +1
I -2.08793984 +1 7.25638220 +1 -1.86100912 +1
O -2.13773623 +1 5.50560899 +1 -1.33798836 +1
O -2.36575193 +1 6.98616911 +1 -3.63091073 +1
O -3.75658176 +1 7.73447986 +1 -1.35372371 +1
O -1.99113360 +1 0.42675872 +1 -6.43659555 +1
O -1.88421275 +1 2.13367939 +1 -8.59617619 +1
O -4.20992601 +1 1.91288450 +1 -7.17034933 +1
O -1.83492561 +1 0.68117513 +1 -2.50149903 +1
O -2.59004723 +1 2.96014316 +1 -3.89283135 +1
O -4.03093820 +1 2.14041569 +1 -1.67220844 +1
K 4.63799737 +1 -4.51985578 +1 0.30431764 +1
K -0.44506252 +1 -9.19943615 +1 -0.29058196 +1
K -0.51297859 +1 -4.84842254 +1 -0.30995845 +1
I 1.94976089 +1 -6.97346637 +1 -2.57024387 +1
I 1.93016261 +1 -6.79998891 +1 2.38575905 +1
I 2.34780190 +1 -2.11187152 +1 2.53367153 +1
O 2.85025756 +1 -3.82364900 +1 2.22676329 +1
O 2.09503231 +1 -1.54388551 +1 0.83331243 +1
O 0.62687983 +1 -2.36056436 +1 3.03249239 +1
O 1.60723443 +1 -8.73099381 +1 -2.85274601 +1
O 2.39955653 +1 -6.47339915 +1 -4.24805125 +1
O 0.21859510 +1 -6.38709480 +1 -2.56638565 +1
O 1.86796121 +1 -8.55078673 +1 2.91031620 +1
O 1.68217813 +1 -7.08618432 +1 0.61370300 +1
O 0.25186162 +1 -6.31676690 +1 2.85385980 +1
K 4.34638836 +1 -0.18164896 +1 -4.59000500 +1
K -0.46771202 +1 -4.65223129 +1 -4.64996070 +1
K -0.03595681 +1 -0.01821182 +1 -4.42725291 +1
I 1.92391422 +1 -2.44865089 +1 -6.96341457 +1
I 2.24057568 +1 -2.39941181 +1 -2.11496886 +1
I 2.55829564 +1 2.59122427 +1 -2.11893196 +1
O 2.26244722 +1 0.82567949 +1 -2.38970663 +1
O 2.99448174 +1 3.09731327 +1 -3.79903112 +1
O 0.81322760 +1 3.14171891 +1 -2.11694530 +1
O 2.41130184 +1 -4.16683445 +1 -7.25201694 +1
O 1.62303676 +1 -1.91736818 +1 -8.66637890 +1
O 0.21651835 +1 -2.68378487 +1 -6.40965629 +1
O 2.67838262 +1 -4.09920676 +1 -1.68215591 +1
O 2.78162678 +1 -2.41274440 +1 -3.86180101 +1
O 0.46548644 +1 -2.60144873 +1 -2.41753084 +1
Tv 5.29448244 +1 5.01210086 +1 5.19892705 +1
Tv 0.22779497 +1 9.20284940 +1 -9.01017405 +1
Tv 8.89709745 +1 -9.37945055 +1 -0.05886782 +1