SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:46:48 2021
No. of days remaining = 363
Empirical Formula: Li12 Sb12 F72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium hexafluoroantimonate (LiSbF6) (ICSD 23924)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5934.07819 KCAL/MOL = -24828.18314 KJ/MOL
H.o.F. per unit cell = -494.50652 KCAL, for 12 unit cells, unit cell = Li1 Sb1 F6
TOTAL ENERGY = -35186.26466 EV
ELECTRONIC ENERGY = -88869855.18820 EV
CORE-CORE REPULSION = 88834668.92354 EV
VOLUME OF UNIT CELL = 268.920 CUBIC ANGSTROMS
DENSITY = 4.496 GRAMS/CC
A = 13.376 ANGSTROMS
B = 4.819 ANGSTROMS
C = 4.818 ANGSTROMS
ALPHA = 120.020 DEGREES
BETA = 90.066 DEGREES
GAMMA = 89.981 DEGREES
VOLUME OF CLUSTER = 1075.68145 ANGSTROMS**3 = 647.790 CM**3/MOLE
GRADIENT NORM = 4.78316 = 0.48818 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 11.995480 EV
HOMO LUMO ENERGIES (EV) = -11.995 -3.397
MOLECULAR WEIGHT = 2912.1648
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.03 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 30
WALL-CLOCK TIME = 15 MINUTES AND 31.904 SECONDS
COMPUTATION TIME = 15 MINUTES AND 25.770 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium hexafluoroantimonate (LiSbF6) (ICSD 23924)
Li -0.02008415 +1 0.05851478 +1 -0.00388141 +1
Li -8.18476031 +1 1.81711566 +1 -4.18006533 +1
Li -5.26963772 +1 0.19150758 +1 -0.12527135 +1
Sb -5.57416361 +1 3.12588814 +1 -2.13541158 +1
Sb -2.63258688 +1 -1.23736970 +1 -2.05363721 +1
Sb 0.28541208 +1 -2.87559589 +1 2.00121312 +1
F -2.74934931 +1 -0.14646440 +1 -3.64484577 +1
F -3.61322507 +1 0.08464937 +1 -1.04148276 +1
F -4.27341790 +1 -2.14804468 +1 -2.51847684 +1
F 0.39829202 +1 -3.96275448 +1 3.59642685 +1
F 1.26145739 +1 -4.20412938 +1 0.98793453 +1
F 1.93000619 +1 -1.96944865 +1 2.46242946 +1
F 0.16366476 +1 -1.78846604 +1 0.40624760 +1
F -0.69174179 +1 -1.55057649 +1 3.01336861 +1
F -1.35687848 +1 -3.78476494 +1 1.54349208 +1
F -5.45968517 +1 2.03685855 +1 -0.54224358 +1
F -4.60026075 +1 1.80329488 +1 -3.15284442 +1
F -3.92586788 +1 4.02758294 +1 -1.67727678 +1
F -5.68621978 +1 4.20850118 +1 -3.73350025 +1
F -6.55308246 +1 4.45934764 +1 -1.13284719 +1
F -7.21880682 +1 2.22179220 +1 -2.59642464 +1
F -2.51795411 +1 -2.32792683 +1 -0.46089245 +1
F -1.64996280 +1 -2.55957941 +1 -3.06584287 +1
F -0.99185421 +1 -0.32733081 +1 -1.58964712 +1
Li -0.04231408 +1 2.77911005 +1 3.97678428 +1
Li -8.21329952 +1 4.53639367 +1 -0.20734861 +1
Li -5.29272832 +1 2.90560003 +1 3.84987744 +1
Sb -5.59799449 +1 5.83789172 +1 1.83926164 +1
Sb -2.65567829 +1 1.48217622 +1 1.92640352 +1
Sb 0.26967210 +1 -0.15610203 +1 5.98211758 +1
F -2.76832679 +1 2.56778225 +1 0.33051951 +1
F -3.63032201 +1 2.81332863 +1 2.93378386 +1
F -4.30467684 +1 0.58511011 +1 1.46414844 +1
F 0.38090963 +1 -1.23746291 +1 7.58046715 +1
F 1.23945611 +1 -1.48562074 +1 4.96890013 +1
F 1.91955880 +1 0.74073124 +1 6.44159463 +1
F 0.14864943 +1 0.93158978 +1 4.39022250 +1
F -0.71047779 +1 1.16849156 +1 6.99337864 +1
F -1.37074605 +1 -1.06930209 +1 5.52153552 +1
F -5.47500267 +1 4.75064144 +1 3.43236336 +1
F -4.62940281 +1 4.51603925 +1 0.81248385 +1
F -3.95332109 +1 6.74384507 +1 2.30057271 +1
F -5.70560309 +1 6.92430655 +1 0.24287671 +1
F -6.57878008 +1 7.16339921 +1 2.84927877 +1
F -7.24113452 +1 4.93115364 +1 1.37622981 +1
F -2.54458331 +1 0.39417748 +1 3.52033493 +1
F -1.68117335 +1 0.15434335 +1 0.91313687 +1
F -1.01099941 +1 2.38601042 +1 2.38923807 +1
Li 2.31338517 +1 1.56532382 +1 -3.93767050 +1
Li -5.85734913 +1 3.32684557 +1 -8.12141746 +1
Li -2.93786701 +1 1.69735409 +1 -4.06387278 +1
Sb -3.24627066 +1 4.62910439 +1 -6.07340472 +1
Sb -0.29861943 +1 0.27122313 +1 -5.99297084 +1
Sb 2.61869374 +1 -1.36896884 +1 -1.92910436 +1
F -0.41216133 +1 1.36441631 +1 -7.58399517 +1
F -1.27607536 +1 1.59288996 +1 -4.97549723 +1
F -1.94181242 +1 -0.63530836 +1 -6.45899085 +1
F 2.72486101 +1 -2.45458131 +1 -0.33200561 +1
F 3.59563286 +1 -2.69824293 +1 -2.93929925 +1
F 4.26608506 +1 -0.46725995 +1 -1.46887660 +1
F 2.49818017 +1 -0.28041473 +1 -3.52088011 +1
F 1.64538035 +1 -0.04767090 +1 -0.91053333 +1
F 0.97478826 +1 -2.27497496 +1 -2.38928089 +1
F -3.12795276 +1 3.54261883 +1 -4.47919871 +1
F -2.26775728 +1 3.30115227 +1 -7.08218256 +1
F -1.60603941 +1 5.54258821 +1 -5.61118387 +1
F -3.35439980 +1 5.71049325 +1 -7.67280731 +1
F -4.22410334 +1 5.96055687 +1 -5.06834990 +1
F -4.89081246 +1 3.72376143 +1 -6.53563016 +1
F -0.18494539 +1 -0.82113390 +1 -4.40000076 +1
F 0.67804388 +1 -1.05407845 +1 -7.00584174 +1
F 1.34281728 +1 1.17855163 +1 -5.52732794 +1
Li 2.28902778 +1 4.28536408 +1 0.03457766 +1
Li -5.87993505 +1 6.05090370 +1 -4.14013487 +1
Li -2.96055130 +1 4.41308762 +1 -0.08671418 +1
Sb -3.26603959 +1 7.34918626 +1 -2.09360189 +1
Sb -0.32356177 +1 2.99296320 +1 -2.01170751 +1
Sb 2.59188132 +1 1.35444970 +1 2.04613854 +1
F -0.43570375 +1 4.07836018 +1 -3.60850271 +1
F -1.29728385 +1 4.32096321 +1 -0.99871121 +1
F -1.97146502 +1 2.09467893 +1 -2.47538616 +1
F 2.70210832 +1 0.26693341 +1 3.64039316 +1
F 3.57234285 +1 0.03171101 +1 1.03460377 +1
F 4.23458504 +1 2.26162916 +1 2.50953584 +1
F 2.47501594 +1 2.44290693 +1 0.45164027 +1
F 1.61509419 +1 2.67726206 +1 3.06157615 +1
F 0.94799191 +1 0.44837389 +1 1.58439749 +1
F -3.14393238 +1 6.25793687 +1 -0.50306396 +1
F -2.28894939 +1 6.02380094 +1 -3.10842819 +1
F -1.62597077 +1 8.26105516 +1 -1.63293376 +1
F -3.37646922 +1 8.43366456 +1 -3.68997114 +1
F -4.24535952 +1 8.67540911 +1 -1.08431413 +1
F -4.91068967 +1 6.44209856 +1 -2.55733696 +1
F -0.21112028 +1 1.90457361 +1 -0.41687386 +1
F 0.65458603 +1 1.66227082 +1 -3.01548085 +1
F 1.32228037 +1 3.89690849 +1 -1.55285750 +1
Tv 11.11080208 +1 -6.11361998 +1 4.25457878 +1
Tv -0.04879838 +1 5.44078297 +1 7.95562007 +1
Tv 4.66219882 +1 3.01677891 +1 -7.87510132 +1