SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:31:01 2021
No. of days remaining = 365
Empirical Formula: Ag8 Sb8 F48 = 64 atoms
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver hexafluoroantimonate (AgSbF6) (ICSD 411795)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2476.46915 KCAL/MOL = -10361.54691 KJ/MOL
H.o.F. per unit cell = -309.55864 KCAL, for 8 unit cells, unit cell = Ag1 Sb1 F6
TOTAL ENERGY = -27699.24534 EV
ELECTRONIC ENERGY = -49536378.27691 EV
CORE-CORE REPULSION = 49508679.03157 EV
VOLUME OF UNIT CELL = 1336.855 CUBIC ANGSTROMS
DENSITY = 3.414 GRAMS/CC
A = 11.027 ANGSTROMS
B = 11.055 ANGSTROMS
C = 10.966 ANGSTROMS
ALPHA = 90.049 DEGREES
BETA = 90.079 DEGREES
GAMMA = 90.038 DEGREES
GRADIENT NORM = 3.70605 = 0.46326 PER ATOM
NO. OF FILLED LEVELS = 232
IONIZATION POTENTIAL = 12.525542 EV
HOMO LUMO ENERGIES (EV) = -12.526 -2.531
MOLECULAR WEIGHT = 2748.8672
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.04 GPa
Tv( 66) Pressure: 0.08 GPa
Tv( 67) Pressure: -0.03 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 6 MINUTES AND 27.898 SECONDS
COMPUTATION TIME = 6 MINUTES AND 21.834 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver hexafluoroantimonate (AgSbF6) (ICSD 411795)
Ag 0.02855251 +1 0.02382984 +1 0.02154608 +1
Ag -5.47472155 +1 0.04171753 +1 0.02948270 +1
Ag 0.00888776 +1 -5.47754349 +1 0.04213557 +1
Ag 0.02551595 +1 0.01581725 +1 -5.46157058 +1
Ag -5.48890451 +1 -5.45376252 +1 -5.42467994 +1
Ag 0.00991504 +1 -5.48101893 +1 -5.43709284 +1
Ag -5.47464937 +1 0.03644018 +1 -5.45049572 +1
Ag -5.49343719 +1 -5.45172170 +1 0.04913911 +1
Sb -2.70814334 +1 -2.69442866 +1 -2.68121701 +1
Sb -2.70163480 +1 2.76772077 +1 -2.69278511 +1
Sb -2.70757241 +1 -2.68695157 +1 2.76342053 +1
Sb 2.75961808 +1 -2.70685419 +1 -2.69460483 +1
Sb 2.76580296 +1 2.74832605 +1 2.73733566 +1
Sb 2.75338470 +1 -2.72442694 +1 2.74343470 +1
Sb 2.76467448 +1 2.73461818 +1 -2.71767950 +1
Sb -2.71343867 +1 2.75949301 +1 2.74346271 +1
F -1.62413266 +1 1.27924812 +1 2.17773706 +1
F -3.79624117 +1 -1.21740640 +1 2.17024061 +1
F -1.57768753 +1 4.20895264 +1 -2.09313433 +1
F 1.68873632 +1 1.27225315 +1 3.34032585 +1
F 1.28974498 +1 2.14816204 +1 -1.63222756 +1
F 4.21335694 +1 -2.09362699 +1 -1.59534066 +1
F 1.29507926 +1 3.34568906 +1 1.65129309 +1
F -1.27092383 +1 2.15573481 +1 -3.82140389 +1
F 2.14655783 +1 -1.61790242 +1 1.29236703 +1
F 3.37933745 +1 1.66438123 +1 1.27245364 +1
F 2.14165049 +1 -3.79145586 +1 -1.23077866 +1
F -2.08786853 +1 -1.60340024 +1 4.22671485 +1
F -3.80083645 +1 4.23628366 +1 3.32451194 +1
F -1.62870861 +1 -4.15928950 +1 3.36848085 +1
F -3.82551525 +1 1.32824276 +1 -3.29614268 +1
F 3.84498066 +1 4.22058394 +1 2.13310640 +1
F 4.23821215 +1 3.33455527 +1 -3.79920110 +1
F 1.30847303 +1 -3.32986103 +1 -3.79387537 +1
F 4.23470099 +1 2.15028803 +1 3.82554263 +1
F -4.13622314 +1 3.39200450 +1 -1.57388307 +1
F 3.37261190 +1 -3.83154864 +1 4.18954862 +1
F 2.14900593 +1 3.83233977 +1 4.20143362 +1
F 3.38843143 +1 -1.63425959 +1 -4.16159058 +1
F -3.33416560 +1 -3.77286021 +1 1.30470597 +1
F 3.86463864 +1 -4.16845377 +1 -3.28272249 +1
F 1.68992090 +1 4.20631474 +1 -3.33471676 +1
F 3.88353146 +1 -1.28813305 +1 3.34129717 +1
F -3.80526544 +1 -4.15600309 +1 -2.08062145 +1
F -4.16555908 +1 -3.29119550 +1 3.86353843 +1
F -1.26672370 +1 3.37375844 +1 3.85102382 +1
F -4.16409324 +1 -2.09495510 +1 -3.78661338 +1
F 4.18779638 +1 -3.35429586 +1 1.62641200 +1
F -3.32313116 +1 3.88961013 +1 -4.12752340 +1
F -2.09035421 +1 -3.79360843 +1 -4.13415457 +1
F -3.35395085 +1 1.68915428 +1 4.20730325 +1
F 3.38119147 +1 3.82728000 +1 -1.26023547 +1
F 1.65314829 +1 -1.24158743 +1 -2.12356586 +1
F 3.84091389 +1 1.26019000 +1 -2.11495010 +1
F 1.62551963 +1 -4.16719200 +1 2.15375880 +1
F -1.61930600 +1 -1.23103105 +1 -3.28635987 +1
F -1.24766035 +1 -2.09768424 +1 1.66018602 +1
F -4.16553017 +1 2.15478726 +1 1.63657255 +1
F -1.25302656 +1 -3.29854035 +1 -1.58076404 +1
F 1.31649135 +1 -2.10750913 +1 3.86272189 +1
F -2.09598940 +1 1.64543655 +1 -1.25352016 +1
F -3.33028750 +1 -1.60367636 +1 -1.22496647 +1
F -2.08563542 +1 3.82972405 +1 1.27394955 +1
F 2.15497930 +1 1.64573491 +1 -4.18126071 +1
Tv 0.02867399 +1 11.02732173 +1 -0.02777071 +1
Tv 11.05462406 +1 -0.03603999 +1 -0.01424760 +1
Tv 0.00482235 +1 0.01254068 +1 10.96642982 +1