SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:35:19 2021
No. of days remaining = 364
Empirical Formula: O64 Zr32 = 96 atoms
MERS=(2,2,2) RELSCF=50 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arkelite (ZrO2)
h=-263.0 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -8582.34642 KCAL/MOL = -35908.53742 KJ/MOL
H.o.F. per unit cell = -268.19833 KCAL, for 32 unit cells, unit cell = O2 Zr1
TOTAL ENERGY = -21085.89425 EV
ELECTRONIC ENERGY = -60749771.51064 EV
CORE-CORE REPULSION = 60728685.61640 EV
VOLUME OF UNIT CELL = 132.958 CUBIC ANGSTROMS
DENSITY = 6.156 GRAMS/CC
A = 5.106 ANGSTROMS
B = 5.103 ANGSTROMS
C = 5.103 ANGSTROMS
ALPHA = 90.019 DEGREES
BETA = 90.030 DEGREES
GAMMA = 90.004 DEGREES
VOLUME OF CLUSTER = 1063.66077 ANGSTROMS**3 = 640.551 CM**3/MOLE
GRADIENT NORM = 4.20554 = 0.42923 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = -4.476312 EV
HOMO LUMO ENERGIES (EV) = 4.476 13.955
MOLECULAR WEIGHT = 3943.0016
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.14 GPa
Tv( 98) Pressure: 0.07 GPa
Tv( 99) Pressure: 0.08 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 22 MINUTES AND 37.771 SECONDS
COMPUTATION TIME = 22 MINUTES AND 26.795 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) RELSCF=50 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arkelite (ZrO2)
h=-263.0 hr=crc05
Zr 0.00657902 +1 0.00986021 +1 0.01734098 +1
O -1.26868216 +1 -1.26437888 +1 1.29438503 +1
O -1.26864661 +1 1.28634750 +1 -1.25841851 +1
O 1.28421801 +1 -1.26461892 +1 -1.25857633 +1
O 1.28345733 +1 1.28579313 +1 1.29217230 +1
O 1.28337434 +1 1.28585559 +1 -1.25954406 +1
O 1.28413156 +1 -1.26533816 +1 1.29284566 +1
O -1.27045045 +1 1.28596527 +1 1.29233111 +1
O -1.26964006 +1 -1.26529514 +1 -1.25703017 +1
Zr -2.54677825 +1 0.01052350 +1 2.57084008 +1
Zr 0.00609463 +1 -2.54035788 +1 2.57080900 +1
Zr -2.54555262 +1 -2.53989156 +1 0.02029378 +1
Zr 5.11321775 +1 0.00867605 +1 0.01754643 +1
O 3.83763311 +1 -1.26560296 +1 1.29308345 +1
O 3.83774243 +1 1.28523762 +1 -1.25905029 +1
O 6.39086754 +1 -1.26468380 +1 -1.25935738 +1
O 6.38827893 +1 1.28564241 +1 1.29158764 +1
O 6.39051883 +1 1.28548497 +1 -1.25985284 +1
O 6.39034495 +1 -1.26605212 +1 1.29248707 +1
O 3.83576475 +1 1.28536021 +1 1.29163340 +1
O 3.83740880 +1 -1.26564818 +1 -1.25823714 +1
Zr 2.56032570 +1 0.00946602 +1 2.56875600 +1
Zr 5.11320410 +1 -2.54149468 +1 2.56924889 +1
Zr 2.55861144 +1 -2.54087767 +1 0.01811703 +1
Zr 0.00350030 +1 5.11244253 +1 0.01596443 +1
O -1.27031343 +1 3.83782395 +1 1.29361225 +1
O -1.26931432 +1 6.38913970 +1 -1.26016186 +1
O 1.28191369 +1 3.83680803 +1 -1.26017549 +1
O 1.28082071 +1 6.38900001 +1 1.28957527 +1
O 1.28282525 +1 6.38802506 +1 -1.26075884 +1
O 1.28286583 +1 3.83735894 +1 1.29091964 +1
O -1.27266159 +1 6.38877414 +1 1.29220579 +1
O -1.27181007 +1 3.83709927 +1 -1.25888824 +1
Zr -2.54874683 +1 5.11406271 +1 2.57011987 +1
Zr 0.00679028 +1 2.56108765 +1 2.56803501 +1
Zr -2.54746128 +1 2.56196796 +1 0.01893755 +1
Zr 5.11100915 +1 5.11353829 +1 0.01464375 +1
O 3.83542863 +1 3.83750282 +1 1.29136620 +1
O 3.83684105 +1 6.38876736 +1 -1.26297127 +1
O 6.38888886 +1 3.83854856 +1 -1.26095722 +1
O 6.38711471 +1 6.38927345 +1 1.28914768 +1
O 6.38915530 +1 6.38958706 +1 -1.26148565 +1
O 6.38827894 +1 3.83766132 +1 1.29006822 +1
O 3.83329621 +1 6.38844811 +1 1.28928503 +1
O 3.83592109 +1 3.83721304 +1 -1.26042939 +1
Zr 2.55729375 +1 5.11320113 +1 2.56705547 +1
Zr 5.11113663 +1 2.56177495 +1 2.56740040 +1
Zr 2.55909715 +1 2.56126059 +1 0.01543274 +1
Zr 0.00555315 +1 0.00977648 +1 5.12050307 +1
O -1.26999626 +1 -1.26418046 +1 6.39775707 +1
O -1.26894008 +1 1.28663561 +1 3.84434773 +1
O 1.28268102 +1 -1.26476293 +1 3.84473414 +1
O 1.28074361 +1 1.28594967 +1 6.39565678 +1
O 1.28405979 +1 1.28532469 +1 3.84397224 +1
O 1.28229368 +1 -1.26562654 +1 6.39638582 +1
O -1.27253793 +1 1.28555042 +1 6.39520049 +1
O -1.27160028 +1 -1.26525706 +1 3.84654204 +1
Zr -2.54808962 +1 0.01150661 +1 7.67340462 +1
Zr 0.00408781 +1 -2.54078878 +1 7.67327713 +1
Zr -2.54713301 +1 -2.54005205 +1 5.12533252 +1
Zr 5.11236878 +1 0.01067637 +1 5.12111961 +1
O 3.83662053 +1 -1.26422215 +1 6.39666031 +1
O 3.83731464 +1 1.28587301 +1 3.84440664 +1
O 6.38841049 +1 -1.26491009 +1 3.84431613 +1
O 6.38789962 +1 1.28667092 +1 6.39528162 +1
O 6.38961264 +1 1.28558816 +1 3.84368368 +1
O 6.38929143 +1 -1.26530907 +1 6.39627156 +1
O 3.83451807 +1 1.28605882 +1 6.39519452 +1
O 3.83556683 +1 -1.26523494 +1 3.84589911 +1
Zr 2.55829754 +1 0.01130361 +1 7.67137029 +1
Zr 5.11026822 +1 -2.54021398 +1 7.67223336 +1
Zr 2.55845863 +1 -2.54095109 +1 5.12251738 +1
Zr 0.00288544 +1 5.11164802 +1 5.11924462 +1
O -1.27313979 +1 3.83866331 +1 6.39632791 +1
O -1.27133424 +1 6.38959167 +1 3.84313041 +1
O 1.28158078 +1 3.83808694 +1 3.84332372 +1
O 1.27946679 +1 6.38818117 +1 6.39322144 +1
O 1.28081205 +1 6.38878492 +1 3.84274852 +1
O 1.27955018 +1 3.83657412 +1 6.39384718 +1
O -1.27387522 +1 6.38846265 +1 6.39458257 +1
O -1.27189038 +1 3.83657960 +1 3.84399466 +1
Zr -2.55102970 +1 5.11436825 +1 7.67192102 +1
Zr 0.00164180 +1 2.56153537 +1 7.67092796 +1
Zr -2.54795473 +1 2.56183973 +1 5.12193941 +1
Zr 5.10941739 +1 5.11212061 +1 5.11941032 +1
O 3.83340643 +1 3.83617438 +1 6.39511785 +1
O 3.83501628 +1 6.38845199 +1 3.84135908 +1
O 6.38717633 +1 3.83783395 +1 3.84282793 +1
O 6.38584447 +1 6.38883926 +1 6.39261605 +1
O 6.38704027 +1 6.38834848 +1 3.84266895 +1
O 6.38681724 +1 3.83696801 +1 6.39402814 +1
O 3.83241454 +1 6.38798616 +1 6.39332245 +1
O 3.83395438 +1 3.83752753 +1 3.84332553 +1
Zr 2.55576524 +1 5.11341639 +1 7.66945700 +1
Zr 5.10995618 +1 2.56157948 +1 7.67116788 +1
Zr 2.55757088 +1 2.56129675 +1 5.11996813 +1
Tv 10.21215139 +1 -0.00010774 +1 -0.00249663 +1
Tv -0.00053541 +1 10.20529437 +1 -0.00393510 +1
Tv -0.00276760 +1 0.00052428 +1 10.20611325 +1