SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:08:45 2021
No. of days remaining = 364
Empirical Formula: O48 Y32 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) oxide (Y2O3) (ICSD 81861)
h=-455.8 hr=hwic2002
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6988.03197 KCAL/MOL = -29237.92575 KJ/MOL
H.o.F. per unit cell = -436.75200 KCAL, for 16 unit cells, unit cell = O3 Y2
TOTAL ENERGY = -15573.95545 EV
ELECTRONIC ENERGY = -33880759.25301 EV
CORE-CORE REPULSION = 33865185.29756 EV
VOLUME OF UNIT CELL = 1399.226 CUBIC ANGSTROMS
DENSITY = 4.288 GRAMS/CC
A = 11.210 ANGSTROMS
B = 11.175 ANGSTROMS
C = 11.170 ANGSTROMS
ALPHA = 90.369 DEGREES
BETA = 90.092 DEGREES
GAMMA = 90.470 DEGREES
GRADIENT NORM = 4.88815 = 0.54651 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 6.876365 EV
HOMO LUMO ENERGIES (EV) = -6.876 -0.692
MOLECULAR WEIGHT = 3612.9600
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.03 GPa
Tv( 82) Pressure: 0.02 GPa
Tv( 83) Pressure: 0.05 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 16 MINUTES AND 34.533 SECONDS
COMPUTATION TIME = 16 MINUTES AND 18.818 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) oxide (Y2O3) (ICSD 81861)
h=-455.8 hr=hwic2002
Y 0.09239653 +1 0.05925479 +1 -0.09982508 +1
Y -5.65310158 +1 0.01094769 +1 0.08770459 +1
Y -0.08898956 +1 5.54822906 +1 0.10604131 +1
Y -0.07933322 +1 0.08633840 +1 5.59618909 +1
Y -5.61961148 +1 5.71331682 +1 -5.55665966 +1
Y 0.06405805 +1 5.51768032 +1 5.33550868 +1
Y -5.34459175 +1 -0.07888474 +1 5.50719595 +1
Y -5.46799507 +1 5.52935652 +1 -0.15570440 +1
Y -2.72339424 +1 -0.00909840 +1 -2.70330371 +1
Y -2.86611620 +1 5.62317963 +1 2.76140255 +1
Y 0.09011827 +1 -3.08393537 +1 -2.81967180 +1
Y -5.48170735 +1 2.72892746 +1 -2.91286672 +1
Y -2.69806105 +1 -2.88074513 +1 -0.01885925 +1
Y -2.82414375 +1 2.77640126 +1 -0.03814670 +1
Y -2.72799286 +1 5.54132806 +1 -2.89684081 +1
Y -2.74963128 +1 -0.08661776 +1 2.64151672 +1
Y 5.69413576 +1 -2.87128316 +1 -2.72342274 +1
Y 0.07748247 +1 2.85431129 +1 -2.83579338 +1
Y -2.78120143 +1 -2.86185436 +1 5.60622031 +1
Y -2.76644018 +1 2.84706883 +1 5.44759744 +1
Y 2.86963439 +1 5.58873755 +1 2.71157677 +1
Y 2.91939574 +1 0.01944256 +1 -2.97754398 +1
Y -5.57287073 +1 2.86766682 +1 2.71474343 +1
Y 0.03447702 +1 -2.85661750 +1 2.76486095 +1
Y 2.84676887 +1 2.81848937 +1 5.54321324 +1
Y 2.82778852 +1 -2.88193093 +1 -5.59843901 +1
Y 2.87596724 +1 0.01271290 +1 2.97830441 +1
Y 2.89127342 +1 5.55205361 +1 -2.69288624 +1
Y 0.02568795 +1 2.65833601 +1 2.74614495 +1
Y -5.59292063 +1 -2.76539647 +1 2.75953027 +1
Y 2.80116789 +1 2.72051839 +1 -0.01027650 +1
Y 2.85006241 +1 -2.78757623 +1 -0.04859802 +1
O -1.16746872 +1 1.08030410 +1 1.76891589 +1
O -4.54614565 +1 -1.10704637 +1 1.68284592 +1
O -1.16429494 +1 4.36803357 +1 -2.11380212 +1
O 0.97999664 +1 0.90952299 +1 3.74757071 +1
O 1.13021495 +1 1.69553257 +1 -1.11215914 +1
O 4.63803918 +1 -1.80918434 +1 -1.05245763 +1
O 1.34845067 +1 3.42265669 +1 1.30148816 +1
O -0.95235188 +1 1.74072492 +1 -4.50953949 +1
O 1.43073827 +1 -1.35998315 +1 0.35909493 +1
O 3.70572886 +1 0.81333144 +1 1.03194750 +1
O 2.02299333 +1 -3.97000744 +1 -1.68180566 +1
O -1.48426015 +1 -1.33445352 +1 5.06785988 +1
O -3.97055648 +1 3.97189197 +1 3.57442748 +1
O -1.07175837 +1 -4.56370592 +1 3.80635102 +1
O -4.35969814 +1 1.05291186 +1 -3.74909075 +1
O 4.56434104 +1 4.49355488 +1 1.93388059 +1
O -6.39578940 +1 3.72033476 +1 -4.71113492 +1
O 1.07437206 +1 -3.93359914 +1 -4.71235118 +1
O 4.00308769 +1 1.92605109 +1 3.94739943 +1
O -4.46572429 +1 3.72344549 +1 -1.22212582 +1
O -7.26384371 +1 -4.52855015 +1 4.44505674 +1
O 1.82684680 +1 4.53154216 +1 4.53079523 +1
O 3.35692177 +1 -1.58432071 +1 -4.11014050 +1
O -3.83418863 +1 -4.56842102 +1 1.12203822 +1
O 4.66824618 +1 6.57752576 +1 -3.75180816 +1
O 1.53943227 +1 4.18957113 +1 -3.37607961 +1
O 4.63821666 +1 -1.07569299 +1 3.98830049 +1
O -4.52190739 +1 -4.52975683 +1 -1.77311980 +1
O -4.26242023 +1 7.30906314 +1 4.28628821 +1
O -1.00615521 +1 3.66020160 +1 4.44726661 +1
O -4.41776338 +1 -1.82667453 +1 -4.57574682 +1
O 4.06823973 +1 -3.50104939 +1 1.52174278 +1
O -3.33959826 +1 4.40518864 +1 -4.51263973 +1
O -1.83665145 +1 -3.96847018 +1 -3.90848413 +1
O -3.70701291 +1 0.82780159 +1 4.40497757 +1
O 3.68171420 +1 4.54306946 +1 -0.95720804 +1
O 0.37084312 +1 -0.96762596 +1 -2.31634046 +1
O 4.32650574 +1 1.26649420 +1 -2.14160502 +1
O 1.08558221 +1 -4.68920640 +1 1.67070967 +1
O -0.64671020 +1 -0.95328267 +1 -3.35171695 +1
O -1.65140643 +1 -1.95238725 +1 1.76237115 +1
O -4.51468717 +1 1.83852950 +1 1.02999809 +1
O -0.94171522 +1 -3.91729341 +1 -0.83260325 +1
O 1.65238673 +1 -2.05340185 +1 3.85727773 +1
O -2.02903815 +1 1.17453755 +1 -1.15032057 +1
O -3.30214656 +1 -1.54547970 +1 -1.47535011 +1
O -1.72953166 +1 4.42977341 +1 0.97582186 +1
O 2.16628537 +1 1.12954157 +1 -4.56096452 +1
Tv -0.02504017 +1 11.20983063 +1 -0.01137888 +1
Tv 11.17477879 +1 -0.06673646 +1 0.05921266 +1
Tv -0.13117657 +1 -0.00693735 +1 11.16938073 +1