SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:24:16 2021
No. of days remaining = 365
Empirical Formula: O32 K64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium oxide (K2O) (ICSD 44674)
H=-86.4 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2618.56594 KCAL/MOL = -10956.07988 KJ/MOL
H.o.F. per unit cell = -81.83019 KCAL, for 32 unit cells, unit cell = O1 K2
TOTAL ENERGY = -9877.96896 EV
ELECTRONIC ENERGY = -11658315.20841 EV
CORE-CORE REPULSION = 11648437.23944 EV
VOLUME OF UNIT CELL = 273.088 CUBIC ANGSTROMS
DENSITY = 2.291 GRAMS/CC
A = 5.845 ANGSTROMS
B = 6.425 ANGSTROMS
C = 7.272 ANGSTROMS
ALPHA = 89.897 DEGREES
BETA = 89.981 DEGREES
GAMMA = 89.989 DEGREES
VOLUME OF CLUSTER = 2184.70491 ANGSTROMS**3 = 1315.659 CM**3/MOLE
GRADIENT NORM = 4.64586 = 0.47417 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.997990 EV
HOMO LUMO ENERGIES (EV) = -8.998 0.136
MOLECULAR WEIGHT = 3014.2720
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.04 GPa
Tv( 98) Pressure: 0.08 GPa
Tv( 99) Pressure: 0.12 GPa
SCF CALCULATIONS = 3
WALL-CLOCK TIME = 20.805 SECONDS
COMPUTATION TIME = 20.597 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium oxide (K2O) (ICSD 44674)
H=-86.4 hr=dean
K -0.31755773 +1 1.18056965 +1 -0.37963645 +1
K -6.56783014 +1 1.24247519 +1 0.40661546 +1
K -4.33851547 +1 -1.63155409 +1 0.61224050 +1
K -2.27476970 +1 4.24965050 +1 -0.23109452 +1
K -3.68230453 +1 1.17029148 +1 -1.80361752 +1
K -1.24953044 +1 -1.52470912 +1 1.85647049 +1
K -3.20315366 +1 1.54364453 +1 2.00271467 +1
K -1.45384576 +1 -1.70404211 +1 -1.59771892 +1
O -2.47870448 +1 -0.01248696 +1 0.11225797 +1
O 0.25753480 +1 3.64224203 +1 -0.00798878 +1
O 1.25801704 +1 -1.81345121 +1 2.24572212 +1
O 0.70451206 +1 -0.50600752 +1 -2.09435454 +1
K 2.97462739 +1 3.53152828 +1 3.83835042 +1
K -3.27445886 +1 3.59225061 +1 4.63324029 +1
K -1.04782769 +1 0.71788363 +1 4.83073284 +1
K 1.01371519 +1 6.60235482 +1 3.98833946 +1
K -0.39050217 +1 3.51969718 +1 2.41918749 +1
K 2.04298286 +1 0.82644227 +1 6.07625265 +1
K 0.08777166 +1 3.89413933 +1 6.22410390 +1
K 1.83793811 +1 0.64504555 +1 2.62270143 +1
O 0.81495151 +1 2.33582452 +1 4.33442617 +1
O 3.54918826 +1 5.99152630 +1 4.20866719 +1
O 4.55292601 +1 0.53982061 +1 6.46790300 +1
O 3.99469005 +1 1.84219465 +1 2.12626228 +1
K 3.50038244 +1 3.81510916 +1 -4.82081417 +1
K -2.75486644 +1 3.88029372 +1 -4.03620436 +1
K -0.52375069 +1 1.00237950 +1 -3.83463368 +1
K 1.54600827 +1 6.88364507 +1 -4.67660481 +1
K 0.13721747 +1 3.80728845 +1 -6.24553216 +1
K 2.56842333 +1 1.10979545 +1 -2.59118895 +1
K 0.61041564 +1 4.17999699 +1 -2.44171368 +1
K 2.36471127 +1 0.92948859 +1 -6.04395321 +1
O 1.34007586 +1 2.61898899 +1 -4.33154559 +1
O 4.07743397 +1 6.27395272 +1 -4.44996721 +1
O 5.07874591 +1 0.82285077 +1 -2.19693765 +1
O 4.52327180 +1 2.12714427 +1 -6.53777226 +1
K 6.79273815 +1 6.16711134 +1 -0.60268519 +1
K 0.53643002 +1 6.22964939 +1 0.18622049 +1
K 2.76830727 +1 3.35362818 +1 0.38556455 +1
K 4.83622374 +1 9.24002851 +1 -0.45385072 +1
K 3.42697444 +1 6.15572374 +1 -2.02206416 +1
K 5.85885195 +1 3.45879900 +1 1.62885844 +1
K 3.90464124 +1 6.53275283 +1 1.77844183 +1
K 5.65770597 +1 3.27942398 +1 -1.82551097 +1
O 4.63318572 +1 4.97059003 +1 -0.11070517 +1
O 7.36813044 +1 8.62599395 +1 -0.23217310 +1
O 8.37047668 +1 3.17278292 +1 2.02437935 +1
O 7.81521851 +1 4.47784164 +1 -2.31778310 +1
K 3.86966706 +1 -4.76049347 +1 -0.32859742 +1
K -2.38632368 +1 -4.70373877 +1 0.45951307 +1
K -0.15017973 +1 -7.57768341 +1 0.66211873 +1
K 1.91050719 +1 -1.69327595 +1 -0.18216180 +1
K 0.50289859 +1 -4.77622718 +1 -1.74878298 +1
K 2.94189723 +1 -7.46972094 +1 1.90723562 +1
K 0.97725229 +1 -4.40116250 +1 2.05284001 +1
K 2.73741411 +1 -7.64747610 +1 -1.54824843 +1
O 1.71232893 +1 -5.95928110 +1 0.16451705 +1
O 4.44351766 +1 -2.30207751 +1 0.04275765 +1
O 5.45151712 +1 -7.75677182 +1 2.29770887 +1
O 4.89327246 +1 -6.44877279 +1 -2.04429210 +1
K 7.15953269 +1 -2.41114832 +1 3.89053650 +1
K 0.90950164 +1 -2.35261574 +1 4.68018880 +1
K 3.13941936 +1 -5.22696905 +1 4.88112370 +1
K 5.20161955 +1 0.65543442 +1 4.04060734 +1
K 3.79185166 +1 -2.42608219 +1 2.47083837 +1
K 6.23128793 +1 -5.11578394 +1 6.12601879 +1
K 4.27139702 +1 -2.05060060 +1 6.27535006 +1
K 6.02420560 +1 -5.29804470 +1 2.67104404 +1
O 4.99977407 +1 -3.60923751 +1 4.38409963 +1
O 7.73511148 +1 0.04718650 +1 4.26301886 +1
O 8.74074853 +1 -5.40141196 +1 6.51551224 +1
O 8.18113552 +1 -4.10000211 +1 2.17513541 +1
K 7.69041620 +1 -2.12781342 +1 -4.77376793 +1
K 1.43000362 +1 -2.06823207 +1 -3.98368149 +1
K 3.66509723 +1 -4.93920737 +1 -3.78053696 +1
K 5.72938658 +1 0.94091943 +1 -4.62516835 +1
K 4.32246778 +1 -2.13875201 +1 -6.19268493 +1
K 6.75948286 +1 -4.83194760 +1 -2.54096219 +1
K 4.79651427 +1 -1.76287851 +1 -2.39114895 +1
K 6.55481647 +1 -5.01216611 +1 -5.99181232 +1
O 5.52961797 +1 -3.31994085 +1 -4.27979764 +1
O 8.26265283 +1 0.33106393 +1 -4.40124549 +1
O 9.26858871 +1 -5.12301624 +1 -2.14768795 +1
O 8.71361700 +1 -3.81638433 +1 -6.48911517 +1
K 10.97965238 +1 0.22308061 +1 -0.55269612 +1
K 4.72407165 +1 0.28453462 +1 0.23686061 +1
K 6.95532803 +1 -2.58753306 +1 0.43811085 +1
K 9.01947963 +1 3.28982807 +1 -0.40247180 +1
K 7.61385154 +1 0.21075683 +1 -1.97358659 +1
K 10.04725616 +1 -2.48356390 +1 1.67833011 +1
K 8.09280419 +1 0.58555582 +1 1.83160497 +1
K 9.84598684 +1 -2.66465216 +1 -1.77538196 +1
O 8.82182893 +1 -0.97446513 +1 -0.06126010 +1
O 11.55407217 +1 2.68241385 +1 -0.17963629 +1
O 12.55888243 +1 -2.76499002 +1 2.07433524 +1
O 12.00382289 +1 -1.46652595 +1 -2.26769554 +1
Tv 6.58220021 +1 4.70209433 +1 8.43969447 +1
Tv 7.63380575 +1 5.27451269 +1 -8.88900558 +1
Tv 8.37509880 +1 -11.89002553 +1 0.09938170 +1