SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:42:04 2021
No. of days remaining = 364
Empirical Formula: Xe8 Sb8 F72 = 88 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trifluoroxenon(IV) hexafluoroantimonate (XeF3SbF6) (ICSD 6034)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3859.41378 KCAL/MOL = -16147.78725 KJ/MOL
H.o.F. per unit cell = -482.42672 KCAL, for 8 unit cells, unit cell = Xe1 Sb1 F9
TOTAL ENERGY = -37441.19524 EV
ELECTRONIC ENERGY = -76538242.25737 EV
CORE-CORE REPULSION = 76500801.06212 EV
VOLUME OF UNIT CELL = 743.888 CUBIC ANGSTROMS
DENSITY = 3.786 GRAMS/CC
A = 11.492 ANGSTROMS
B = 16.102 ANGSTROMS
C = 4.183 ANGSTROMS
ALPHA = 89.154 DEGREES
BETA = 93.047 DEGREES
GAMMA = 74.339 DEGREES
VOLUME OF CLUSTER = 1487.77670 ANGSTROMS**3 = 895.959 CM**3/MOLE
GRADIENT NORM = 4.98373 = 0.53127 PER ATOM
NO. OF FILLED LEVELS = 296
IONIZATION POTENTIAL = 12.866624 EV
HOMO LUMO ENERGIES (EV) = -12.867 -4.534
MOLECULAR WEIGHT = 3392.2848
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.10 GPa
Tv( 90) Pressure: 0.02 GPa
Tv( 91) Pressure: -0.04 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 3 MINUTES AND 31.436 SECONDS
COMPUTATION TIME = 3 MINUTES AND 27.587 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trifluoroxenon(IV) hexafluoroantimonate (XeF3SbF6) (ICSD 6034)
Xe 0.63230237 +1 1.25169399 +1 0.46305425 +1
Xe -6.87881681 +1 3.06462829 +1 2.17680947 +1
Xe -5.24388172 +1 -4.21844106 +1 2.01592900 +1
Xe 2.25454519 +1 -5.89246195 +1 0.25245148 +1
Sb -3.88130163 +1 0.08584207 +1 -0.16842549 +1
Sb 4.63006030 +1 0.08666763 +1 -1.74835595 +1
Sb -0.75062990 +1 -2.83170285 +1 2.54722429 +1
Sb -9.32209208 +1 -2.93346254 +1 4.22300991 +1
F -2.17489254 +1 0.52656154 +1 -0.89333323 +1
F 5.60122155 +1 -1.46154921 +1 -2.34651703 +1
F -2.39669246 +1 -3.35325665 +1 3.35693832 +1
F -10.65297551 +1 -1.83481313 +1 5.06514592 +1
F 0.78031863 +1 -0.51459699 +1 -0.06891389 +1
F -6.72064189 +1 4.78514372 +1 2.82867904 +1
F -5.23306995 +1 -2.43802789 +1 2.51901220 +1
F 2.06844554 +1 -7.58755810 +1 -0.45421222 +1
F 3.15681185 +1 -1.25416577 +1 1.98546735 +1
F -2.34006820 +1 3.42767263 +1 0.53335936 +1
F -7.57234545 +1 -1.15508213 +1 1.07716085 +1
F -1.75983440 +1 -6.52505863 +1 2.00984605 +1
F 0.45966177 +1 3.01003421 +1 0.99346545 +1
F -6.99197188 +1 1.33523412 +1 1.53525504 +1
F -5.23226208 +1 -5.99371243 +1 1.51509779 +1
F 2.41255728 +1 -4.18851061 +1 0.95366250 +1
F -3.34149891 +1 -1.65834527 +1 0.41667150 +1
F 6.04045262 +1 1.30360809 +1 -2.18493821 +1
F -1.36975002 +1 -1.13463529 +1 1.90672626 +1
F -10.52547721 +1 -4.39537184 +1 4.50694809 +1
F -5.70528091 +1 -0.43355969 +1 -0.36336834 +1
F 3.22776621 +1 1.39379002 +1 -1.75107394 +1
F 1.03576722 +1 -2.15549561 +1 2.55712907 +1
F -7.79705789 +1 -4.09046987 +1 4.13422059 +1
F -4.83095161 +1 3.47036295 +1 -2.04184997 +1
F 4.00020212 +1 -1.13970584 +1 -0.40038006 +1
F 0.02533549 +1 -6.36762590 +1 4.39403804 +1
F -8.93035014 +1 -1.45207972 +1 3.06926395 +1
F -4.22496932 +1 -0.37664447 +1 -2.21582324 +1
F 5.09572015 +1 0.85764149 +1 0.17377221 +1
F -0.33065165 +1 -2.37345187 +1 4.56326157 +1
F -9.74001238 +1 -3.54531438 +1 2.23695317 +1
F -4.48093573 +1 1.88997228 +1 0.01902302 +1
F 2.52663361 +1 -0.82943137 +1 -2.26226597 +1
F -0.04382534 +1 -4.60195942 +1 2.43516658 +1
F -7.18149881 +1 -1.90033477 +1 4.67914962 +1
Xe 1.48655167 +1 2.27698007 +1 4.42082898 +1
Xe -6.04610254 +1 3.91044108 +1 6.17069914 +1
Xe -4.33474742 +1 -3.02844906 +1 5.93022046 +1
Xe 3.14757231 +1 -4.86245566 +1 4.20726886 +1
Sb -2.97694168 +1 1.06777844 +1 3.79082226 +1
Sb 5.52561975 +1 1.14746521 +1 2.20258131 +1
Sb 0.15303713 +1 -1.84859638 +1 6.50928824 +1
Sb -8.44211423 +1 -1.97606540 +1 8.18543177 +1
F -1.33275193 +1 1.59787163 +1 2.98449280 +1
F 6.74913711 +1 -0.20163281 +1 1.60409430 +1
F -1.51388456 +1 -2.33820165 +1 7.29525707 +1
F -9.97671771 +1 -1.05870289 +1 8.86579055 +1
F 1.64596366 +1 0.50404974 +1 3.91408913 +1
F -5.77535728 +1 5.58615193 +1 6.89840746 +1
F -4.18459787 +1 -1.19866764 +1 6.16101551 +1
F 2.89811981 +1 -6.54132240 +1 3.48008712 +1
F 4.03311963 +1 -0.22524204 +1 5.86502630 +1
F -2.77312775 +1 5.07304956 +1 4.54071798 +1
F -6.89751941 +1 -0.48960402 +1 4.59015148 +1
F -0.30988893 +1 -5.84247822 +1 5.66440768 +1
F 1.29919034 +1 4.04091734 +1 4.92530389 +1
F -6.28931372 +1 2.23185552 +1 5.43409799 +1
F -4.44640512 +1 -4.85643027 +1 5.72142158 +1
F 3.36603870 +1 -3.17542092 +1 4.93100082 +1
F -2.22226017 +1 -0.64610409 +1 4.23134312 +1
F 6.78562195 +1 2.50596187 +1 1.72145929 +1
F -0.48301479 +1 -0.11287686 +1 5.99877502 +1
F -9.35888335 +1 -3.61362598 +1 8.54504162 +1
F -4.73334792 +1 0.32536079 +1 3.90125996 +1
F 4.03375738 +1 2.34895765 +1 2.25156905 +1
F 1.94511458 +1 -1.19543972 +1 6.44237623 +1
F -6.65599134 +1 -2.65836195 +1 8.27635775 +1
F -3.51865092 +1 4.03042949 +1 1.03407552 +1
F 4.98079430 +1 -0.14320658 +1 3.52444931 +1
F 0.75082526 +1 -4.98048366 +1 8.78470031 +1
F -7.90793551 +1 -0.58492194 +1 6.98255932 +1
F -3.41509949 +1 0.55867371 +1 1.80354586 +1
F 6.02659414 +1 1.89236683 +1 4.12011526 +1
F 0.57097545 +1 -1.36558572 +1 8.51067787 +1
F -8.79254799 +1 -2.70239026 +1 6.24653803 +1
F -3.74556342 +1 2.81511904 +1 3.82155975 +1
F 3.41546263 +1 0.14358549 +1 1.74015289 +1
F 0.82482190 +1 -3.63474504 +1 6.44487161 +1
F -5.45535432 +1 -0.20804258 +1 8.10200126 +1
Tv 2.81941171 +1 10.42585422 +1 -3.92663206 +1
Tv 15.76855722 +1 -0.67430783 +1 -3.18918900 +1
Tv 1.81311631 +1 2.00158312 +1 7.91786049 +1