SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:59:45 2021
No. of days remaining = 365
Empirical Formula: O48 Sc32 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium(iii) oxide (Sc2O3) (ICSD 41264)
h=-456.2 hr=hwic2002
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -7146.32267 KCAL/MOL = -29900.21404 KJ/MOL
H.o.F. per unit cell = -446.64517 KCAL, for 16 unit cells, unit cell = O3 Sc2
TOTAL ENERGY = -15689.61475 EV
ELECTRONIC ENERGY = -34087385.46924 EV
CORE-CORE REPULSION = 34071695.85449 EV
VOLUME OF UNIT CELL = 1150.483 CUBIC ANGSTROMS
DENSITY = 3.185 GRAMS/CC
A = 10.567 ANGSTROMS
B = 10.434 ANGSTROMS
C = 10.470 ANGSTROMS
ALPHA = 90.136 DEGREES
BETA = 94.747 DEGREES
GAMMA = 89.804 DEGREES
GRADIENT NORM = 4.45678 = 0.49828 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 12.040107 EV
HOMO LUMO ENERGIES (EV) = -12.040 -6.545
MOLECULAR WEIGHT = 2206.5600
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.00 GPa
Tv( 82) Pressure: 0.04 GPa
Tv( 83) Pressure: -0.02 GPa
SCF CALCULATIONS = 30
WALL-CLOCK TIME = 32 MINUTES AND 5.164 SECONDS
COMPUTATION TIME = 31 MINUTES AND 35.024 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium(iii) oxide (Sc2O3) (ICSD 41264)
h=-456.2 hr=hwic2002
Sc -0.46573511 +1 -0.25397022 +1 0.00328601 +1
Sc 7.55847357 +1 0.05208854 +1 0.30674214 +1
Sc -2.45361588 +1 2.79087897 +1 -1.05035055 +1
Sc 1.69053017 +1 -3.24589106 +1 0.72112883 +1
Sc -4.17183387 +1 -0.39360983 +1 -0.37029999 +1
Sc -0.01371418 +1 -2.93441832 +1 -2.42368375 +1
Sc 3.98853856 +1 -2.53773991 +1 -2.54895139 +1
Sc 3.08207518 +1 2.73240872 +1 2.42050260 +1
Sc -2.33800903 +1 -0.80735775 +1 2.94983275 +1
Sc 1.82478351 +1 0.45017098 +1 -3.26666574 +1
Sc -0.61946087 +1 2.37771238 +1 2.26855002 +1
Sc 3.52821913 +1 0.13906661 +1 -0.12054218 +1
Sc 0.33487871 +1 -1.80510757 +1 -8.79032811 +1
Sc -0.30661381 +1 3.35624242 +1 -3.94524947 +1
Sc 5.36067767 +1 -0.45168613 +1 3.27264328 +1
Sc 1.25058991 +1 5.67132954 +1 1.66038848 +1
Sc 3.69975213 +1 3.47753516 +1 -3.69299576 +1
Sc -0.59934745 +1 5.92335135 +1 -1.48275845 +1
Sc 3.25670463 +1 6.15181782 +1 -1.36285362 +1
Sc 3.90074476 +1 0.98910724 +1 -6.20733042 +1
Sc 5.27054321 +1 3.23772300 +1 -0.54602511 +1
Sc 1.07515018 +1 1.89108758 +1 5.51262074 +1
Sc -0.11125021 +1 0.86825718 +1 -6.46011239 +1
Sc -4.19542373 +1 -3.93882212 +1 3.38368799 +1
Sc -1.71825915 +1 0.08774821 +1 -3.30942210 +1
Sc -2.41660859 +1 -3.37817488 +1 0.33423553 +1
Sc 1.67712029 +1 -2.22314466 +1 -5.50456438 +1
Sc 1.15499643 +1 2.89644832 +1 -0.73005217 +1
Sc 5.23356034 +1 -2.87975331 +1 0.76614340 +1
Sc 5.93583553 +1 0.58780551 +1 -2.87606892 +1
Sc 1.83340012 +1 -0.57037012 +1 2.96004289 +1
Sc 2.36717777 +1 -5.68670281 +1 -1.81439748 +1
O -2.49898618 +1 -1.68230749 +1 -4.01493440 +1
O -4.18378934 +1 -3.20045484 +1 -0.81423923 +1
O 2.45497031 +1 -1.41455298 +1 -3.80977695 +1
O 3.84680018 +1 4.22685545 +1 -1.67513486 +1
O 0.05771930 +1 0.60030541 +1 -4.30185113 +1
O -2.75891921 +1 -2.80816464 +1 2.35825776 +1
O -0.11702514 +1 -1.31348300 +1 -6.09803652 +1
O 2.11446906 +1 0.83154710 +1 -1.32962945 +1
O -4.30854515 +1 1.28328519 +1 -4.79854464 +1
O -2.23859803 +1 -5.42844475 +1 0.78657244 +1
O -3.95755245 +1 3.88522046 +1 -2.33942714 +1
O 1.25336261 +1 2.75416815 +1 1.37737325 +1
O 6.01300447 +1 -1.11386363 +1 1.47233053 +1
O -0.60863792 +1 5.18527140 +1 2.71417267 +1
O 1.06031377 +1 -1.37907982 +1 1.26015985 +1
O -0.25948795 +1 0.11865757 +1 -8.47602399 +1
O 3.45691753 +1 -3.39556756 +1 1.75683863 +1
O -2.03095701 +1 4.79011129 +1 -0.45729282 +1
O 3.62733860 +1 -1.48091675 +1 3.55430915 +1
O 1.39923845 +1 -3.62927039 +1 -1.21510746 +1
O 7.82841683 +1 -4.07225779 +1 2.25685721 +1
O 5.75443912 +1 2.63653572 +1 -3.33009268 +1
O -0.83109317 +1 -1.90097654 +1 4.23881250 +1
O -6.04487366 +1 -0.76653750 +1 0.52194766 +1
O -2.93443431 +1 -0.07017741 +1 4.83911063 +1
O 3.29591100 +1 1.45068315 +1 -4.31035916 +1
O 1.70918145 +1 -0.06187637 +1 4.91429286 +1
O -4.16455519 +1 0.21428483 +1 2.33779840 +1
O -0.28578243 +1 2.71639626 +1 4.23084242 +1
O 4.96633515 +1 1.30296189 +1 -0.90619690 +1
O -0.93494104 +1 0.39516840 +1 2.06357773 +1
O 2.70754824 +1 -7.75888792 +1 -2.28244390 +1
O 4.00240143 +1 -1.75468596 +1 -0.59558777 +1
O -2.46925273 +1 3.26574353 +1 1.83848758 +1
O 3.08513688 +1 0.73058155 +1 1.74827179 +1
O 2.28473443 +1 -5.92931066 +1 0.17750737 +1
O -1.85765100 +1 2.05187175 +1 -2.93934893 +1
O 0.21941848 +1 -4.24494749 +1 1.76591438 +1
O 1.80628569 +1 -2.72701560 +1 -7.45736474 +1
O -0.62653770 +1 1.76873205 +1 -0.43712907 +1
O -4.50159360 +1 -0.72579231 +1 -2.33201102 +1
O -1.45450069 +1 -4.09627354 +1 -1.64153609 +1
O -3.85223373 +1 1.58921397 +1 -0.15860773 +1
O 0.81699505 +1 4.97083981 +1 -0.26286102 +1
O -0.48693508 +1 -1.03944745 +1 -1.95086783 +1
O -2.32321368 +1 -1.28145880 +1 0.06373211 +1
O 0.42945807 +1 -3.52567773 +1 -4.29241828 +1
O 1.23663208 +1 3.13766964 +1 -2.72256453 +1
Tv 8.31517762 +1 -4.77376185 +1 -4.44280334 +1
Tv 0.07731710 +1 7.13826575 +1 -7.61006038 +1
Tv -7.12069742 +1 -5.57918644 +1 -5.27154840 +1