SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:57:36 2021
No. of days remaining = 365
Empirical Formula: Sr32 = 32 atoms
RELSCF=10 SHIFT=80 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium (Sr) fcc (ICSD 44721)
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 1222.24027 KCAL/MOL = 5113.85329 KJ/MOL
H.o.F. per unit cell = 38.19501 KCAL, for 32 unit cells, unit cell = Sr1
TOTAL ENERGY = -477.77290 EV
ELECTRONIC ENERGY = -935011.82488 EV
CORE-CORE REPULSION = 934534.05197 EV
VOLUME OF UNIT CELL = 224.312 CUBIC ANGSTROMS
DENSITY = 2.595 GRAMS/CC
A = 6.076 ANGSTROMS
B = 6.076 ANGSTROMS
C = 6.076 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 1794.49950 ANGSTROMS**3 = 1080.672 CM**3/MOLE
GRADIENT NORM = 3.30515 = 0.58427 PER ATOM
NO. OF FILLED LEVELS = 32
IONIZATION POTENTIAL = 4.074958 EV
HOMO LUMO ENERGIES (EV) = -4.075 -1.692
MOLECULAR WEIGHT = 2803.8400
Pressure required to constrain translation vectors
Tv( 33) Pressure: 0.09 GPa
Tv( 34) Pressure: 0.09 GPa
Tv( 35) Pressure: 0.09 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 2.797 SECONDS
COMPUTATION TIME = 2.763 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 SHIFT=80 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium (Sr) fcc (ICSD 44721)
h=0 hr=element
Sr 0.00000000 +1 0.00000000 +1 0.00000000 +1
Sr -4.29638100 +1 0.00000000 +1 0.00000000 +1
Sr -2.14819048 +1 -3.72077512 +1 0.00000000 +1
Sr -2.14819048 +1 -1.24025833 +1 -3.50798038 +1
Sr 4.29638100 +1 2.48051675 +1 -3.50798038 +1
Sr 0.00000000 +1 2.48051675 +1 -3.50798038 +1
Sr 2.14819052 +1 -1.24025837 +1 -3.50798038 +1
Sr 2.14819052 +1 1.24025842 +1 -7.01596076 +1
Sr 4.29638100 +1 -2.48051675 +1 3.50798038 +1
Sr 0.00000000 +1 -2.48051675 +1 3.50798038 +1
Sr 2.14819052 +1 -6.20129186 +1 3.50798038 +1
Sr 2.14819052 +1 -3.72077508 +1 0.00000001 +1
Sr 8.59276200 +1 0.00000000 +1 0.00000000 +1
Sr 4.29638100 +1 0.00000000 +1 0.00000000 +1
Sr 6.44457152 +1 -3.72077512 +1 0.00000000 +1
Sr 6.44457152 +1 -1.24025833 +1 -3.50798038 +1
Sr -0.00000002 +1 4.96103346 +1 3.50798038 +1
Sr -4.29638102 +1 4.96103346 +1 3.50798038 +1
Sr -2.14819050 +1 1.24025834 +1 3.50798038 +1
Sr -2.14819050 +1 3.72077513 +1 0.00000001 +1
Sr 4.29638098 +1 7.44155021 +1 0.00000000 +1
Sr -0.00000002 +1 7.44155021 +1 0.00000000 +1
Sr 2.14819050 +1 3.72077509 +1 0.00000000 +1
Sr 2.14819050 +1 6.20129188 +1 -3.50798038 +1
Sr 4.29638098 +1 2.48051672 +1 7.01596077 +1
Sr -0.00000002 +1 2.48051672 +1 7.01596077 +1
Sr 2.14819050 +1 -1.24025840 +1 7.01596077 +1
Sr 2.14819050 +1 1.24025839 +1 3.50798039 +1
Sr 8.59276198 +1 4.96103346 +1 3.50798038 +1
Sr 4.29638098 +1 4.96103346 +1 3.50798038 +1
Sr 6.44457150 +1 1.24025834 +1 3.50798038 +1
Sr 6.44457150 +1 3.72077513 +1 0.00000001 +1
Tv 8.59276200 +1 4.96103349 +1 -7.01596077 +1
Tv 8.59276200 +1 -4.96103349 +1 7.01596077 +1
Tv -0.00000003 +1 9.92206693 +1 7.01596077 +1