SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:55:20 2021
No. of days remaining = 365
Empirical Formula: Ge8 K16 F48 = 72 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluorogermanate (K2GeF6) (ICSD 30310)
h=-622.1 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4913.82336 KCAL/MOL = -20559.43695 KJ/MOL
H.o.F. per unit cell = -614.22792 KCAL, for 8 unit cells, unit cell = Ge1 K2 F6
TOTAL ENERGY = -23261.47483 EV
ELECTRONIC ENERGY = -61650877.58229 EV
CORE-CORE REPULSION = 61627616.10746 EV
VOLUME OF UNIT CELL = 218.395 CUBIC ANGSTROMS
DENSITY = 4.026 GRAMS/CC
A = 8.635 ANGSTROMS
B = 5.412 ANGSTROMS
C = 5.413 ANGSTROMS
ALPHA = 120.312 DEGREES
BETA = 89.874 DEGREES
GAMMA = 90.082 DEGREES
VOLUME OF CLUSTER = 873.57892 ANGSTROMS**3 = 526.081 CM**3/MOLE
GRADIENT NORM = 4.71296 = 0.55543 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.166037 EV
HOMO LUMO ENERGIES (EV) = -11.166 1.097
MOLECULAR WEIGHT = 2118.2160
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.18 GPa
Tv( 74) Pressure: 0.08 GPa
Tv( 75) Pressure: 0.12 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 46.531 SECONDS
COMPUTATION TIME = 1 MINUTE AND 42.252 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluorogermanate (K2GeF6) (ICSD 30310)
h=-622.1 hr=guess
Ge -0.08329531 +1 -0.01773860 +1 -0.07226923 +1
Ge -4.52547357 +1 -1.25140937 +1 2.61562548 +1
K -2.81396579 +1 -1.96446870 +1 -0.07228807 +1
K -0.21639362 +1 1.81786002 +1 2.61928000 +1
K -3.83085612 +1 -4.59170503 +1 2.62101702 +1
K -0.30912131 +1 -2.09650538 +1 2.62272804 +1
F -0.16496820 +1 1.52617107 +1 -0.07363822 +1
F -4.22687760 +1 -0.23490149 +1 3.74147988 +1
F 0.97427052 +1 -0.06272744 +1 1.05448207 +1
F -3.08887248 +1 -1.82717234 +1 2.61678630 +1
F 0.97055843 +1 -0.06458766 +1 -1.20049564 +1
F -4.22723055 +1 -0.23654789 +1 1.48550557 +1
F -0.11568084 +1 -1.58621634 +1 -0.07101336 +1
F -4.92104642 +1 -2.30485520 +1 1.52846029 +1
F -1.21435150 +1 -0.05678919 +1 -1.15686409 +1
F -6.01872618 +1 -0.77133812 +1 2.61612174 +1
F -1.21012308 +1 -0.05265116 +1 1.01585015 +1
F -4.92226239 +1 -2.30460214 +1 3.70385526 +1
Ge -2.82642677 +1 3.80246197 +1 -2.76486388 +1
Ge -7.26995791 +1 2.56950323 +1 -0.07301078 +1
K -5.55156767 +1 1.85573064 +1 -2.75985078 +1
K -2.95891856 +1 5.63578907 +1 -0.07261188 +1
K -6.56727110 +1 -0.77129462 +1 -0.07040727 +1
K -3.03388951 +1 1.71304261 +1 -0.07607603 +1
F -2.91042228 +1 5.34615194 +1 -2.76727340 +1
F -6.96909501 +1 3.58626388 +1 1.05284053 +1
F -1.77103482 +1 3.75795777 +1 -1.63693144 +1
F -5.83198935 +1 1.99486612 +1 -0.07237689 +1
F -1.76994005 +1 3.75437783 +1 -3.89171182 +1
F -6.97197323 +1 3.58369895 +1 -1.20346728 +1
F -2.85784411 +1 2.23302575 +1 -2.76239843 +1
F -7.66411139 +1 1.51331808 +1 -1.16066351 +1
F -3.95286402 +1 3.76371452 +1 -3.85230261 +1
F -8.76220909 +1 3.04860398 +1 -0.07247841 +1
F -3.95448011 +1 3.76499586 +1 -1.67885840 +1
F -7.66453931 +1 1.51709760 +1 1.01604631 +1
Ge 2.65427037 +1 -3.84259842 +1 -2.75928635 +1
Ge -1.78915460 +1 -5.07531002 +1 -0.06618382 +1
K -0.07887315 +1 -5.77876061 +1 -2.75946574 +1
K 2.51518410 +1 -1.99854759 +1 -0.07064251 +1
K -1.09484631 +1 -8.41222708 +1 -0.06458205 +1
K 2.42679012 +1 -5.91626393 +1 -0.05940928 +1
F 2.57182963 +1 -2.29704265 +1 -2.76041563 +1
F -1.49159809 +1 -4.05732595 +1 1.05980185 +1
F 3.71053484 +1 -3.88606138 +1 -1.63183314 +1
F -0.35241947 +1 -5.65120111 +1 -0.06397779 +1
F 3.70815112 +1 -3.88782238 +1 -3.88813980 +1
F -1.48912065 +1 -4.05954292 +1 -1.19585708 +1
F 2.62330862 +1 -5.40965149 +1 -2.75614939 +1
F -2.18505660 +1 -6.12799298 +1 -1.15465642 +1
F 1.52467036 +1 -3.87747997 +1 -3.84358501 +1
F -3.28181046 +1 -4.59325672 +1 -0.06899864 +1
F 1.52638148 +1 -3.87629796 +1 -1.66975282 +1
F -2.18643648 +1 -6.12707979 +1 1.02132046 +1
Ge -0.08846399 +1 -0.02243032 +1 -5.45083942 +1
Ge -4.53368175 +1 -1.25448791 +1 -2.75826945 +1
K -2.81807955 +1 -1.95988577 +1 -5.44822290 +1
K -0.22716746 +1 1.81914842 +1 -2.76192469 +1
K -3.83013163 +1 -4.59257392 +1 -2.75410526 +1
K -0.29660791 +1 -2.10561429 +1 -2.75999532 +1
F -0.17228459 +1 1.52218520 +1 -5.45234343 +1
F -4.23176073 +1 -0.23611192 +1 -1.63361757 +1
F 0.96687231 +1 -0.06660957 +1 -4.32290946 +1
F -3.09529332 +1 -1.82928062 +1 -2.75951148 +1
F 0.96845361 +1 -0.06963074 +1 -6.57747617 +1
F -4.23543022 +1 -0.23910117 +1 -3.88814802 +1
F -0.11948848 +1 -1.59016455 +1 -5.44899018 +1
F -4.92931930 +1 -2.30858388 +1 -3.84502097 +1
F -1.21507672 +1 -0.05838794 +1 -6.53810455 +1
F -6.02545321 +1 -0.77347114 +1 -2.75912612 +1
F -1.21674665 +1 -0.05809132 +1 -4.36342888 +1
F -4.92769631 +1 -2.30515215 +1 -1.66892623 +1
Tv 7.02827235 +1 5.01618604 +1 -0.00071951 +1
Tv -5.46425007 +1 7.62869546 +1 -5.39679409 +1
Tv 5.47747364 +1 -7.63424353 +1 -5.37762296 +1