SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:16:00 2021
No. of days remaining = 364
Empirical Formula: Cs6 Sb6 F36 = 48 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hexafluoroantimonate (CsSbF6) (ICSD 201886)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2722.87779 KCAL/MOL = -11392.52067 KJ/MOL
H.o.F. per unit cell = -453.81296 KCAL, for 6 unit cells, unit cell = Cs1 Sb1 F6
TOTAL ENERGY = -17573.12933 EV
ELECTRONIC ENERGY = -18253124.16323 EV
CORE-CORE REPULSION = 18235551.03390 EV
VOLUME OF UNIT CELL = 1174.987 CUBIC ANGSTROMS
DENSITY = 3.126 GRAMS/CC
A = 10.100 ANGSTROMS
B = 8.205 ANGSTROMS
C = 14.178 ANGSTROMS
ALPHA = 89.888 DEGREES
BETA = 90.060 DEGREES
GAMMA = 90.091 DEGREES
GRADIENT NORM = 4.04921 = 0.58445 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 13.148401 EV
HOMO LUMO ENERGIES (EV) = -13.148 -2.520
MOLECULAR WEIGHT = 2211.8748
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.02 GPa
Tv( 50) Pressure: 0.02 GPa
Tv( 51) Pressure: 0.03 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 1 MINUTE AND 0.445 SECONDS
COMPUTATION TIME = 59.785 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hexafluoroantimonate (CsSbF6) (ICSD 201886)
Cs -0.33715842 +1 -0.08599478 +1 -0.01979683 +1
Cs 7.87827352 +1 0.01439845 +1 0.46792286 +1
Cs 3.71682138 +1 4.04930349 +1 0.23713065 +1
Sb 3.61054738 +1 -0.06201077 +1 3.12737245 +1
Sb 3.93353748 +1 -0.03538185 +1 -2.67372324 +1
Sb -0.12819679 +1 3.92114385 +1 -3.02624908 +1
F 1.74587108 +1 0.24072323 +1 3.52427436 +1
F 3.41513125 +1 1.07244938 +1 1.57898663 +1
F 3.11537718 +1 -1.58804467 +1 2.05682592 +1
F 5.46815598 +1 -0.35364955 +1 2.70857264 +1
F 3.77728756 +1 -1.18242599 +1 4.68767850 +1
F 4.10832460 +1 1.46152936 +1 4.19794784 +1
F 2.10396134 +1 0.32814810 +1 -2.18871104 +1
F 3.75943692 +1 1.15669063 +1 -4.18001028 +1
F 3.34943011 +1 -1.49349767 +1 -3.79133231 +1
F 5.76975276 +1 -0.39263509 +1 -3.14879284 +1
F 4.10999079 +1 -1.25404660 +1 -1.19043400 +1
F 4.55220694 +1 1.39946862 +1 -1.54419462 +1
F -1.98648939 +1 4.25126300 +1 -2.62427959 +1
F -0.28223967 +1 5.10566134 +1 -4.54260931 +1
F -0.66714644 +1 2.44605256 +1 -4.14140896 +1
F 1.72562306 +1 3.59118886 +1 -3.43978715 +1
F 0.01785033 +1 2.76779332 +1 -1.48793755 +1
F 0.38914348 +1 5.41165020 +1 -1.91585783 +1
Cs 4.12610889 +1 3.97480250 +1 -5.68994054 +1
Cs 7.74949285 +1 8.19820026 +1 0.47971014 +1
Cs 3.81867145 +1 -4.13832385 +1 0.21352328 +1
Sb 7.97555243 +1 4.11631931 +1 -2.42658238 +1
Sb 3.89180003 +1 8.05226453 +1 -2.79146631 +1
Sb -0.12389130 +1 -4.16259166 +1 -2.93010276 +1
F 6.12747070 +1 4.42978507 +1 -1.97624803 +1
F 7.79004431 +1 5.24973210 +1 -3.97473137 +1
F 7.45902250 +1 2.60992288 +1 -3.51343505 +1
F 9.83190322 +1 3.80084000 +1 -2.84917410 +1
F 8.16949827 +1 2.94854289 +1 -0.90072262 +1
F 8.50478527 +1 5.62050623 +1 -1.34309140 +1
F 2.04538583 +1 8.39301224 +1 -2.34571634 +1
F 3.71740203 +1 9.27744312 +1 -4.27153959 +1
F 3.31299543 +1 6.61224061 +1 -3.93698383 +1
F 5.72681500 +1 7.70236856 +1 -3.26367911 +1
F 4.04185135 +1 6.85443295 +1 -1.28731507 +1
F 4.46873012 +1 9.50337545 +1 -1.66175662 +1
F -1.94086607 +1 -3.79335360 +1 -2.40475733 +1
F -0.30391151 +1 -2.95522421 +1 -4.42313191 +1
F -0.75156611 +1 -5.60134950 +1 -4.04883213 +1
F 1.70265929 +1 -4.51798234 +1 -3.43806364 +1
F 0.08374511 +1 -5.39146301 +1 -1.45691829 +1
F 0.50545062 +1 -2.73910915 +1 -1.79207792 +1
Tv -7.80065988 +1 -0.17986206 +1 -6.41332814 +1
Tv -4.55513158 +1 4.11375741 +1 5.44574615 +1
Tv -4.34978752 +1 -12.25064516 +1 5.65769069 +1