SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:43:42 2021
No. of days remaining = 364
Empirical Formula: O48 Xe16 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon trioxide (XeO3) (ICSD 26627)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2444.05243 KCAL/MOL = -10225.91536 KJ/MOL
H.o.F. per unit cell = -152.75328 KCAL, for 16 unit cells, unit cell = O3 Xe1
TOTAL ENERGY = -20025.25556 EV
ELECTRONIC ENERGY = -41081477.18253 EV
CORE-CORE REPULSION = 41061451.92697 EV
VOLUME OF UNIT CELL = 405.854 CUBIC ANGSTROMS
DENSITY = 2.934 GRAMS/CC
A = 5.272 ANGSTROMS
B = 12.280 ANGSTROMS
C = 6.673 ANGSTROMS
ALPHA = 86.236 DEGREES
BETA = 108.108 DEGREES
GAMMA = 83.648 DEGREES
VOLUME OF CLUSTER = 1623.41763 ANGSTROMS**3 = 977.644 CM**3/MOLE
GRADIENT NORM = 4.95496 = 0.61937 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.384105 EV
HOMO LUMO ENERGIES (EV) = -10.384 -2.567
MOLECULAR WEIGHT = 2868.7712
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.05 GPa
Tv( 66) Pressure: 0.08 GPa
Tv( 67) Pressure: 0.05 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 1 MINUTE AND 24.482 SECONDS
COMPUTATION TIME = 1 MINUTE AND 22.937 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon trioxide (XeO3) (ICSD 26627)
Xe 0.52074316 +1 -1.33200813 +1 -0.20588004 +1
Xe 1.67168466 +1 3.12563887 +1 -2.19280481 +1
Xe -1.17265452 +1 -4.04572533 +1 3.66425051 +1
Xe -1.49326431 +1 2.01272834 +1 5.14848980 +1
O 1.23287925 +1 0.46706192 +1 -2.42479050 +1
O -0.23462303 +1 -1.23114000 +1 -1.87959417 +1
O -0.57940451 +1 0.66578764 +1 5.97815888 +1
O 1.31657134 +1 -4.13903860 +1 2.61972094 +1
O 2.89701515 +1 -2.68849431 +1 -3.51162227 +1
O 0.43584692 +1 1.77283369 +1 -2.25854005 +1
O 0.45617069 +1 -3.22524560 +1 3.40312340 +1
O 1.01113574 +1 0.71423217 +1 6.03579329 +1
O -2.86306052 +1 -4.74920943 +1 3.94030116 +1
O -2.58700923 +1 3.28877336 +1 4.36904775 +1
O 1.16068647 +1 -1.49358785 +1 1.52329363 +1
O 2.88277339 +1 4.52275731 +1 -2.26470495 +1
Xe 4.55686165 +1 -3.18178636 +1 -0.08675390 +1
Xe 4.78645244 +1 0.20026515 +1 -2.70997106 +1
Xe 2.30034167 +1 -7.19994802 +1 3.27809537 +1
Xe 1.88796109 +1 0.38632289 +1 3.24517258 +1
O 3.43256477 +1 -0.90981514 +1 -2.18068156 +1
O 3.58617805 +1 -2.42271285 +1 -2.66114224 +1
O 1.40486453 +1 -0.29788311 +1 6.27158913 +1
O 2.17897183 +1 -5.59018133 +1 4.15981702 +1
O 3.33705237 +1 -3.32805145 +1 -1.45163303 +1
O 0.53224525 +1 -0.39501116 +1 -2.87695939 +1
O 2.35147344 +1 -4.41681909 +1 3.25926100 +1
O 1.56364862 +1 1.40582518 +1 4.72958150 +1
O 2.43077775 +1 -8.91131523 +1 2.57988046 +1
O 2.22823978 +1 -0.51738528 +1 1.66589933 +1
O 5.86096896 +1 -3.13723326 +1 1.22327464 +1
O 6.08152970 +1 1.36397085 +1 -3.33182000 +1
Xe -4.28583747 +1 -3.53876758 +1 -4.57054995 +1
Xe -3.07931164 +1 1.86147968 +1 -6.49589985 +1
Xe -6.33747378 +1 -6.63855477 +1 -0.02536478 +1
Xe -4.63486582 +1 -0.03840550 +1 -0.14344568 +1
O -3.44692808 +1 -0.64663963 +1 -5.65613087 +1
O -4.57850817 +1 -2.56757893 +1 -6.11292106 +1
O -3.75554447 +1 -0.99304553 +1 1.14974858 +1
O -4.63701426 +1 -7.09270308 +1 -0.65563425 +1
O -1.81788199 +1 -4.70406833 +1 -7.25982869 +1
O -4.20562417 +1 0.41114288 +1 -6.35396037 +1
O -6.31550301 +1 -4.78185607 +1 0.09958391 +1
O -4.22973021 +1 -2.44242007 +1 1.43792830 +1
O -8.01766134 +1 -7.20797457 +1 0.52497830 +1
O -5.45374507 +1 1.01239552 +1 -1.42341826 +1
O -4.12270707 +1 -4.53070601 +1 -3.01560194 +1
O -2.07317650 +1 3.40318206 +1 -6.72309417 +1
Xe 1.15010521 +1 -5.66719186 +1 -5.64149797 +1
Xe 0.21291616 +1 -1.55798599 +1 -6.27291949 +1
Xe -3.22286702 +1 -9.31985745 +1 -0.13608956 +1
Xe -2.94754968 +1 -3.89185480 +1 -0.72598961 +1
O -1.13591401 +1 -2.62104074 +1 -6.91514903 +1
O -1.04412584 +1 -4.15911406 +1 -6.65428653 +1
O -5.24237255 +1 -2.71198433 +1 1.01935691 +1
O -1.56978231 +1 -9.04927273 +1 -0.92831279 +1
O 0.42163505 +1 -4.61382006 +1 -6.95567667 +1
O -3.42652763 +1 -1.69964447 +1 -6.37493833 +1
O -3.86709901 +1 -7.65808912 +1 0.42158925 +1
O -3.04814124 +1 -3.38825766 +1 1.03151416 +1
O -3.60104399 +1 -11.14060208 +1 -0.14412409 +1
O -2.77285898 +1 -4.31820967 +1 -2.51990707 +1
O 1.92837711 +1 -6.74368646 +1 -4.36037301 +1
O 1.57709904 +1 -0.50998246 +1 -5.59664631 +1
Tv 7.80973314 +1 -6.82408128 +1 -1.90622428 +1
Tv 4.23135716 +1 5.56346778 +1 -10.09695440 +1
Tv -10.50997445 +1 -3.54459487 +1 -7.42319124 +1