SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:37:32 2021
No. of days remaining = 365
Empirical Formula: O64 I16 K16 = 96 atoms
LET MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium periodate (KIO4) (ICSD 83376)
H=-111.7 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1503.59168 KCAL/MOL = -6291.02759 KJ/MOL
H.o.F. per unit cell = -93.97448 KCAL, for 16 unit cells, unit cell = O4 I1 K1
TOTAL ENERGY = -22523.14167 EV
ELECTRONIC ENERGY = -59855500.13249 EV
CORE-CORE REPULSION = 59832976.99082 EV
VOLUME OF UNIT CELL = 452.305 CUBIC ANGSTROMS
DENSITY = 3.378 GRAMS/CC
A = 13.009 ANGSTROMS
B = 5.884 ANGSTROMS
C = 5.909 ANGSTROMS
ALPHA = 89.946 DEGREES
BETA = 89.975 DEGREES
GAMMA = 90.071 DEGREES
VOLUME OF CLUSTER = 1809.22130 ANGSTROMS**3 = 1089.538 CM**3/MOLE
GRADIENT NORM = 283.70554 = 28.95557 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.093711 EV
HOMO LUMO ENERGIES (EV) = -8.094 3.217
MOLECULAR WEIGHT = 3680.0064
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.00 GPa
Tv( 98) Pressure: -0.14 GPa
Tv( 99) Pressure: -0.34 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 11 MINUTES AND 41.066 SECONDS
COMPUTATION TIME = 11 MINUTES AND 26.637 SECONDS
FINAL GEOMETRY OBTAINED
LET MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium periodate (KIO4) (ICSD 83376)
H=-111.7 hr=dean
I 0.00311932 +1 -0.00038616 +1 0.08551052 +1
I 0.44610027 +1 2.60360026 +1 3.60675178 +1
I -6.75931054 +1 -3.65886841 +1 0.07688110 +1
I -2.39382180 +1 -3.64212974 +1 0.07841727 +1
K -4.80205705 +1 -2.59516284 +1 -3.43307527 +1
K -4.38750107 +1 0.00945334 +1 0.08406165 +1
K -1.98302951 +1 -1.04969938 +1 3.59067278 +1
K 2.40649253 +1 -1.03818866 +1 3.59028302 +1
O 1.23785480 +1 1.01011567 +1 -0.55729418 +1
O 0.19021665 +1 -0.20579502 +1 1.75679637 +1
O 0.32244750 +1 4.15708494 +1 4.34582111 +1
O 1.90233241 +1 1.87511881 +1 3.87188657 +1
O -3.63696381 +1 -4.64456092 +1 0.72136268 +1
O -2.58674647 +1 -3.42458972 +1 -1.58374877 +1
O -6.70419994 +1 -5.18416592 +1 -0.66764939 +1
O -8.30519511 +1 -2.89715669 +1 -0.19923125 +1
O -5.56169060 +1 -2.65952565 +1 -0.55272442 +1
O -6.58828402 +1 -3.85749287 +1 1.78068569 +1
O -2.48451046 +1 -2.11550702 +1 0.86254404 +1
O -0.87983575 +1 -4.39064870 +1 0.37856832 +1
O -0.84637469 +1 1.62301861 +1 4.23165012 +1
O 0.20974849 +1 2.83260727 +1 1.88521012 +1
O 0.07279707 +1 -1.51948055 +1 -0.67899340 +1
O -1.52077699 +1 0.76428660 +1 -0.20636169 +1
I -0.01497403 +1 4.73417420 +1 -3.43391117 +1
I 0.38267733 +1 7.32729406 +1 0.05368566 +1
I -6.81620819 +1 1.08115891 +1 -3.43377543 +1
I -2.40319020 +1 1.08170333 +1 -3.43595567 +1
K -4.81291139 +1 2.12545910 +1 -6.94310853 +1
K -4.39749189 +1 4.73454565 +1 -3.43658270 +1
K -1.99845747 +1 3.67049667 +1 0.07179786 +1
K 2.40441475 +1 3.68237076 +1 0.07068368 +1
O 1.22611397 +1 5.73338110 +1 -4.07682623 +1
O 0.18397763 +1 4.50990794 +1 -1.75682422 +1
O 0.31731164 +1 8.86885729 +1 0.82408099 +1
O 1.91065387 +1 6.59778719 +1 0.35964858 +1
O -3.63991690 +1 0.07214432 +1 -2.79305880 +1
O -2.60174874 +1 1.28953732 +1 -5.11622507 +1
O -6.71047127 +1 -0.44910441 +1 -4.18664400 +1
O -8.29750243 +1 1.82485206 +1 -3.71421303 +1
O -5.55319088 +1 2.07483677 +1 -4.06645577 +1
O -6.60050494 +1 0.86572730 +1 -1.73183534 +1
O -2.49029814 +1 2.59618116 +1 -2.67227703 +1
O -0.88504906 +1 0.33332985 +1 -3.14611491 +1
O -0.83941342 +1 6.33673602 +1 0.71926204 +1
O 0.20425954 +1 7.54632835 +1 -1.60032573 +1
O 0.06205453 +1 3.20761120 +1 -4.21331790 +1
O -1.52880030 +1 5.48660140 +1 -3.72180201 +1
I 3.99664487 +1 -2.58663169 +1 -3.43182106 +1
I 4.38281575 +1 0.00598229 +1 0.06222058 +1
I -2.78845998 +1 -6.25564233 +1 -3.42273052 +1
I 1.58856193 +1 -6.21655092 +1 -3.41357629 +1
K -0.82114386 +1 -5.19180409 +1 -6.93979783 +1
K -0.40608091 +1 -2.58505566 +1 -3.43031308 +1
K 1.99450254 +1 -3.64869312 +1 0.07470616 +1
K 6.39490349 +1 -3.63891991 +1 0.07548270 +1
O 5.21961000 +1 -1.58605072 +1 -4.08028372 +1
O 4.17693494 +1 -2.80228750 +1 -1.75270862 +1
O 4.31242308 +1 1.54324923 +1 0.83865615 +1
O 5.91536521 +1 -0.74639835 +1 0.36364482 +1
O 0.35331928 +1 -7.24175674 +1 -2.78786055 +1
O 1.40098305 +1 -6.02543738 +1 -5.11471011 +1
O -2.71441403 +1 -7.78921524 +1 -4.18116436 +1
O -4.31808795 +1 -5.50733938 +1 -3.70961546 +1
O -1.56787044 +1 -5.25648170 +1 -4.06810096 +1
O -2.60366939 +1 -6.46152308 +1 -1.73115445 +1
O 1.51485881 +1 -4.73629535 +1 -2.66215086 +1
O 3.11419172 +1 -6.99619686 +1 -3.13332793 +1
O 3.15214634 +1 -0.98896636 +1 0.71755112 +1
O 4.20038685 +1 0.22149664 +1 -1.59188128 +1
O 4.06310216 +1 -4.11763832 +1 -4.20528401 +1
O 2.45163133 +1 -1.83504534 +1 -3.72959388 +1
I 3.97291393 +1 2.13840453 +1 -6.93351965 +1
I 4.38411212 +1 4.71951410 +1 -3.45334467 +1
I -2.82115778 +1 -1.52013053 +1 -6.94886519 +1
I 1.55451360 +1 -1.50963317 +1 -6.94040226 +1
K -0.83200529 +1 -0.46634271 +1 -10.46000920 +1
K -0.41795125 +1 2.13770458 +1 -6.94293322 +1
K 1.98638598 +1 1.07589337 +1 -3.43947542 +1
K 6.37770927 +1 1.08792306 +1 -3.43701178 +1
O 5.20880105 +1 3.12336668 +1 -7.58605369 +1
O 4.16789142 +1 1.90835152 +1 -5.27586463 +1
O 4.30141844 +1 6.28737782 +1 -2.67885386 +1
O 5.90014199 +1 3.98960524 +1 -3.17294685 +1
O 0.35256488 +1 -2.51458299 +1 -6.32502740 +1
O 1.39170139 +1 -1.30207413 +1 -8.64324031 +1
O -2.72716706 +1 -3.08179313 +1 -7.71499369 +1
O -4.31092847 +1 -0.78741115 +1 -7.23458141 +1
O -1.57526799 +1 -0.53846544 +1 -7.59140406 +1
O -2.61331304 +1 -1.74475725 +1 -5.26371880 +1
O 1.50859945 +1 -0.00334949 +1 -6.19220884 +1
O 3.10679498 +1 -2.28319577 +1 -6.65728186 +1
O 3.15025729 +1 3.74547032 +1 -2.81278124 +1
O 4.18495958 +1 4.95904932 +1 -5.14055622 +1
O 4.05676309 +1 0.59884385 +1 -7.73169535 +1
O 2.46182573 +1 2.88260780 +1 -7.23938667 +1
Tv 9.61605611 +1 5.23601044 +1 7.02485973 +1
Tv -0.02773314 +1 9.44140063 +1 -7.02621004 +1
Tv 7.96266711 +1 -5.18879299 +1 -7.02258275 +1