SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:18:02 2021
No. of days remaining = 365
Empirical Formula: O48 I16 Na16 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium iodate (NaIO3) (ICSD 20168)
h=-115.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1445.32288 KCAL/MOL = -6047.23093 KJ/MOL
H.o.F. per unit cell = -90.33268 KCAL, for 16 unit cells, unit cell = O3 I1 Na1
TOTAL ENERGY = -17841.76256 EV
ELECTRONIC ENERGY = -37805228.98428 EV
CORE-CORE REPULSION = 37787387.22171 EV
VOLUME OF UNIT CELL = 366.393 CUBIC ANGSTROMS
DENSITY = 3.588 GRAMS/CC
A = 8.589 ANGSTROMS
B = 7.018 ANGSTROMS
C = 6.079 ANGSTROMS
ALPHA = 89.858 DEGREES
BETA = 89.960 DEGREES
GAMMA = 90.024 DEGREES
VOLUME OF CLUSTER = 1465.57035 ANGSTROMS**3 = 882.587 CM**3/MOLE
GRADIENT NORM = 4.23544 = 0.47354 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 6.329655 EV
HOMO LUMO ENERGIES (EV) = -6.330 4.852
MOLECULAR WEIGHT = 3166.2795
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.03 GPa
Tv( 82) Pressure: -0.00 GPa
Tv( 83) Pressure: 0.03 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 14 MINUTES AND 15.352 SECONDS
COMPUTATION TIME = 13 MINUTES AND 56.550 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium iodate (NaIO3) (ICSD 20168)
h=-115.2 hr=crc
I -0.49866156 +1 0.51990929 +1 0.93155256 +1
I -5.91575024 +1 -1.43005057 +1 4.86030784 +1
I -5.78722398 +1 -2.15472063 +1 0.45434191 +1
I -1.00377733 +1 0.49285121 +1 5.38158718 +1
Na -3.21190623 +1 -0.80356061 +1 2.62986523 +1
Na -1.56943962 +1 3.19126619 +1 3.02769751 +1
Na 3.02958836 +1 1.09791314 +1 2.13717502 +1
Na -3.38142344 +1 -0.70257998 +1 -1.55519361 +1
O -1.99391553 +1 1.32189224 +1 1.57805156 +1
O -4.38400690 +1 -2.16981768 +1 4.22651043 +1
O 2.51462602 +1 3.40105609 +1 2.59591335 +1
O 2.75786498 +1 -1.54248444 +1 2.05258596 +1
O -1.05397096 +1 -1.14395586 +1 1.45074052 +1
O 1.16238940 +1 2.44137033 +1 -0.91128940 +1
O 7.33034079 +1 0.15565839 +1 0.02698135 +1
O -6.66874614 +1 2.28659515 +1 0.47150962 +1
O 0.56349679 +1 0.86323140 +1 2.34157312 +1
O -2.06788591 +1 -2.82234280 +1 -1.66763084 +1
O -4.60313060 +1 -0.76823887 +1 0.59652638 +1
O -0.61733565 +1 2.25907231 +1 5.09902939 +1
I 3.78136064 +1 -1.82227383 +1 -4.12918890 +1
I -1.64083250 +1 -3.76754537 +1 -0.19862238 +1
I -1.51040660 +1 -4.49399985 +1 -4.60087716 +1
I 3.27302353 +1 -1.84720158 +1 0.33754860 +1
Na 1.07352768 +1 -3.14927221 +1 -2.43046005 +1
Na 2.70315083 +1 0.84498792 +1 -2.02772612 +1
Na 7.30804185 +1 -1.23433076 +1 -2.92464801 +1
Na 0.89531611 +1 -3.03830207 +1 -6.61515166 +1
O 2.28452533 +1 -1.02036918 +1 -3.48589593 +1
O -0.11518532 +1 -4.51189447 +1 -0.84339928 +1
O 6.79013911 +1 1.06338547 +1 -2.46734455 +1
O 7.03462864 +1 -3.87549490 +1 -3.01428088 +1
O 3.22474514 +1 -3.48640366 +1 -3.60864590 +1
O 5.43402377 +1 0.11525936 +1 -5.97709291 +1
O 11.61217063 +1 -2.16425907 +1 -5.02797730 +1
O -2.39249384 +1 -0.05533547 +1 -4.58989933 +1
O 4.84068543 +1 -1.47384937 +1 -2.71842366 +1
O 2.21358339 +1 -5.14813244 +1 -6.73067539 +1
O -0.32262260 +1 -3.11100744 +1 -4.45841232 +1
O 3.65486730 +1 -0.08151068 +1 0.04604919 +1
I 3.51059420 +1 -1.26584708 +1 5.14967669 +1
I -1.91577655 +1 -3.21561508 +1 9.07190311 +1
I -1.77154737 +1 -3.95311606 +1 4.64497910 +1
I 3.00599666 +1 -1.30137951 +1 9.58542302 +1
Na 0.78519422 +1 -2.59745066 +1 6.83490573 +1
Na 2.43321463 +1 1.41210668 +1 7.23611049 +1
Na 7.04073967 +1 -0.68874360 +1 6.33569035 +1
Na 0.63336682 +1 -2.48496678 +1 2.64351322 +1
O 2.01519752 +1 -0.45628266 +1 5.78586038 +1
O -0.38779433 +1 -3.96089780 +1 8.43653854 +1
O 6.51577732 +1 1.60668787 +1 6.79373572 +1
O 6.75928794 +1 -3.34063567 +1 6.24648580 +1
O 2.94704264 +1 -2.92813656 +1 5.66416122 +1
O 5.16019406 +1 0.65730243 +1 3.29706717 +1
O 11.34674644 +1 -1.65246644 +1 4.22663858 +1
O -2.65251134 +1 0.50810353 +1 4.66243659 +1
O 4.56984871 +1 -0.92720153 +1 6.56320606 +1
O 1.93521331 +1 -4.60447231 +1 2.53522728 +1
O -0.60326248 +1 -2.55252220 +1 4.79324671 +1
O 3.37515320 +1 0.46879390 +1 9.30624829 +1
I 7.78374538 +1 -3.60727339 +1 0.08362637 +1
I 2.35402133 +1 -5.54879392 +1 4.00688832 +1
I 2.49785188 +1 -6.28901613 +1 -0.42034485 +1
I 7.27906227 +1 -3.63687105 +1 4.53102141 +1
Na 5.06705963 +1 -4.94762636 +1 1.77042772 +1
Na 6.70880008 +1 -0.92774521 +1 2.17372235 +1
Na 11.31202029 +1 -3.02528518 +1 1.27637599 +1
Na 4.91216254 +1 -4.82557998 +1 -2.41866417 +1
O 6.28724775 +1 -2.80132543 +1 0.72228382 +1
O 3.87973059 +1 -6.29803041 +1 3.36702681 +1
O 10.79625112 +1 -0.73226288 +1 1.73940856 +1
O 11.03356180 +1 -5.67170667 +1 1.18766277 +1
O 7.22411516 +1 -5.27091145 +1 0.60275998 +1
O 9.43355096 +1 -1.67054521 +1 -1.76335766 +1
O 15.61526343 +1 -3.97312632 +1 -0.83602760 +1
O 1.62941904 +1 -1.84562034 +1 -0.39257338 +1
O 8.84130306 +1 -3.25835330 +1 1.49542004 +1
O 6.21752120 +1 -6.93239725 +1 -2.51883408 +1
O 3.67622428 +1 -4.89787334 +1 -0.26681699 +1
O 7.65072984 +1 -1.86779377 +1 4.24940841 +1
Tv 3.80065518 +1 7.69490107 +1 -0.33199519 +1
Tv 8.54043754 +1 -4.66142000 +1 -10.11655944 +1
Tv 8.02848918 +1 -3.59386309 +1 8.39185248 +1