SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:37:03 2021
No. of days remaining = 364
Empirical Formula: Xe16 F32 = 48 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon dioxide (XeO2) (ICSD 26625)
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2746.75148 KCAL/MOL = -11492.40818 KJ/MOL
H.o.F. per unit cell = -171.67197 KCAL, for 16 unit cells, unit cell = Xe1 F2
TOTAL ENERGY = -20782.37310 EV
ELECTRONIC ENERGY = -27422375.95977 EV
CORE-CORE REPULSION = 27401593.58667 EV
VOLUME OF UNIT CELL = 136.718 CUBIC ANGSTROMS
DENSITY = 4.112 GRAMS/CC
A = 6.918 ANGSTROMS
B = 4.445 ANGSTROMS
C = 4.446 ANGSTROMS
ALPHA = 90.442 DEGREES
BETA = 90.065 DEGREES
GAMMA = 90.035 DEGREES
VOLUME OF CLUSTER = 1093.74717 ANGSTROMS**3 = 658.669 CM**3/MOLE
GRADIENT NORM = 2.95459 = 0.42646 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 14.389893 EV
HOMO LUMO ENERGIES (EV) = -14.390 0.843
MOLECULAR WEIGHT = 2708.7488
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.04 GPa
Tv( 50) Pressure: 0.02 GPa
Tv( 51) Pressure: 0.02 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 4.500 SECONDS
COMPUTATION TIME = 4.429 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon dioxide (XeO2) (ICSD 26625)
Xe -0.03189494 +1 0.04088611 +1 -0.00233072 +1
Xe -4.70293740 +1 0.10211723 +1 0.00135768 +1
F 1.35908187 +1 1.25668090 +1 -0.00191743 +1
F -1.42235492 +1 -1.17624087 +1 -0.00233214 +1
F -3.32019890 +1 1.32735076 +1 0.00167920 +1
F -6.08648171 +1 -1.12253262 +1 -0.00090478 +1
Xe 5.18899558 +1 4.60969721 +1 -0.00081311 +1
Xe 0.51802073 +1 4.68306390 +1 0.00206874 +1
F 6.57977443 +1 5.82613205 +1 0.00095944 +1
F 3.80005411 +1 3.39160095 +1 -0.00185267 +1
F 1.91130087 +1 5.89646050 +1 0.00259741 +1
F -0.87445566 +1 3.46880328 +1 0.00152627 +1
Xe 2.03741808 +1 -2.31929005 +1 -3.14142924 +1
Xe -2.63362494 +1 -2.25546916 +1 -3.16667725 +1
F 3.42899968 +1 -1.10401992 +1 -3.14104122 +1
F 0.64635710 +1 -3.53539763 +1 -3.13843319 +1
F -1.24920835 +1 -1.03184958 +1 -3.16676098 +1
F -4.01745739 +1 -3.47949995 +1 -3.16968745 +1
Xe 7.26283351 +1 2.25212219 +1 -3.14139621 +1
Xe 2.58368434 +1 2.32650286 +1 -3.16250169 +1
F 8.65432298 +1 3.46758675 +1 -3.14074985 +1
F 5.87240368 +1 1.03567311 +1 -3.13855153 +1
F 3.97668841 +1 3.54086110 +1 -3.16388091 +1
F 1.19192692 +1 1.11200389 +1 -3.16222678 +1
Xe 2.03364149 +1 -2.30853720 +1 3.13343149 +1
Xe -2.62025998 +1 -2.26363668 +1 3.16067609 +1
F 3.42498756 +1 -1.09321366 +1 3.13278438 +1
F 0.64209538 +1 -3.52397553 +1 3.12915303 +1
F -1.23674608 +1 -1.03913081 +1 3.16000214 +1
F -4.00273281 +1 -3.48934272 +1 3.16092554 +1
Xe 7.26041483 +1 2.26259977 +1 3.13550704 +1
Xe 2.59775482 +1 2.31857058 +1 3.15853003 +1
F 8.65221022 +1 3.47806321 +1 3.13644871 +1
F 5.86957327 +1 1.04670997 +1 3.13001063 +1
F 3.99098994 +1 3.53231668 +1 3.15890758 +1
F 1.20694818 +1 1.10272703 +1 3.15693171 +1
Xe 4.09831983 +1 -4.66448267 +1 -0.00095975 +1
Xe -0.55478067 +1 -4.61614062 +1 -0.00245533 +1
F 5.48818206 +1 -3.44739839 +1 -0.00106424 +1
F 2.70577290 +1 -5.87892931 +1 -0.00127606 +1
F 0.82721354 +1 -3.39021919 +1 -0.00066035 +1
F -1.93641440 +1 -5.84302600 +1 -0.00374579 +1
Xe 9.32816372 +1 -0.09063619 +1 0.00051070 +1
Xe 4.66053606 +1 -0.03419744 +1 -0.00088595 +1
F 10.71992715 +1 1.12486988 +1 0.00202021 +1
F 7.93578486 +1 -1.30453090 +1 -0.00103137 +1
F 6.05299777 +1 1.18051594 +1 -0.00064574 +1
F 3.26865199 +1 -1.24885620 +1 -0.00120340 +1
Tv 10.37241058 +1 9.15798090 +1 -0.00444633 +1
Tv 4.13928499 +1 -4.69939447 +1 -6.31001070 +1
Tv 4.13898807 +1 -4.69992974 +1 6.31214567 +1