SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:54:23 2021
No. of days remaining = 365
Empirical Formula: Re54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium (Re) (ICSD 40355) hcp
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1420.23017 KCAL/MOL = -5942.24303 KJ/MOL
H.o.F. per unit cell = -26.30056 KCAL, for 54 unit cells, unit cell = Re1
TOTAL ENERGY = -12231.29223 EV
ELECTRONIC ENERGY = -68337428.50497 EV
CORE-CORE REPULSION = 68325197.21274 EV
VOLUME OF UNIT CELL = 26.838 CUBIC ANGSTROMS
DENSITY = 23.043 GRAMS/CC
A = 4.369 ANGSTROMS
B = 2.663 ANGSTROMS
C = 2.664 ANGSTROMS
ALPHA = 120.029 DEGREES
BETA = 90.000 DEGREES
GAMMA = 89.995 DEGREES
VOLUME OF CLUSTER = 724.61684 ANGSTROMS**3 = 436.374 CM**3/MOLE
GRADIENT NORM = 3.63324 = 0.49442 PER ATOM
NO. OF FILLED LEVELS = 189
IONIZATION POTENTIAL = 5.583854 EV
HOMO LUMO ENERGIES (EV) = -5.584 -1.406
MOLECULAR WEIGHT = 10055.1780
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.05 GPa
Tv( 56) Pressure: 0.06 GPa
Tv( 57) Pressure: 0.04 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 4 MINUTES AND 38.012 SECONDS
COMPUTATION TIME = 4 MINUTES AND 33.506 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium (Re) (ICSD 40355) hcp
h=0 hr=element
Re 0.04893022 +1 0.00686194 +1 -0.07304908 +1
Re -2.02455764 +1 -0.48924308 +1 1.26996829 +1
Re 3.58968192 +1 2.56638229 +1 -0.07083757 +1
Re 1.40641012 +1 1.91434412 +1 1.28841465 +1
Re 7.15990044 +1 5.09561743 +1 -0.05641397 +1
Re 4.81091737 +1 4.36059561 +1 1.24757043 +1
Re -1.27502777 +1 1.91193676 +1 -1.39670582 +1
Re -3.65463449 +1 1.18529431 +1 -0.05295158 +1
Re 2.28655877 +1 4.46577333 +1 -1.38958310 +1
Re 0.21232127 +1 3.90676327 +1 -0.04422482 +1
Re 5.84159876 +1 6.98849187 +1 -1.39158043 +1
Re 3.61861357 +1 6.34566774 +1 -0.08286203 +1
Re -2.59463176 +1 3.81059905 +1 -2.73362667 +1
Re -4.85666892 +1 3.16910554 +1 -1.38496650 +1
Re 0.94835533 +1 6.35719714 +1 -2.70719594 +1
Re -1.42360755 +1 5.57513953 +1 -1.37089782 +1
Re 4.52120645 +1 8.86807848 +1 -2.71862777 +1
Re 2.42379894 +1 8.32555502 +1 -1.40412078 +1
Re 1.40354873 +1 -1.84631767 +1 -1.40655094 +1
Re -0.97769649 +1 -2.57480426 +1 -0.06397755 +1
Re 4.96404290 +1 0.70712535 +1 -1.39986271 +1
Re 2.88973459 +1 0.14834144 +1 -0.05347082 +1
Re 8.52013986 +1 3.22979234 +1 -1.40180438 +1
Re 6.29485875 +1 2.58552122 +1 -0.09247635 +1
Re 0.08165233 +1 0.05289447 +1 -2.74274907 +1
Re -2.17981661 +1 -0.58729128 +1 -1.39308479 +1
Re 3.62710714 +1 2.60006326 +1 -2.71757891 +1
Re 1.25300395 +1 1.81797440 +1 -1.38056228 +1
Re 7.20088024 +1 5.11174195 +1 -2.72668098 +1
Re 5.10209471 +1 4.56878341 +1 -1.41273937 +1
Re -1.29449813 +1 1.89043583 +1 -4.06229423 +1
Re -3.36778185 +1 1.39367878 +1 -2.71996355 +1
Re 2.24566048 +1 4.44935708 +1 -4.05922668 +1
Re 0.06528147 +1 3.79779494 +1 -2.70097145 +1
Re 5.81439028 +1 6.97645595 +1 -4.04511955 +1
Re 3.46773387 +1 6.24148105 +1 -2.74043150 +1
Re 2.76082864 +1 -3.70594098 +1 -2.75190493 +1
Re 0.49902243 +1 -4.34503469 +1 -1.40207593 +1
Re 6.30464648 +1 -1.15874131 +1 -2.72661626 +1
Re 3.93191314 +1 -1.93987743 +1 -1.38979573 +1
Re 9.88057277 +1 1.35515662 +1 -2.73627838 +1
Re 7.78043483 +1 0.80964182 +1 -1.42146542 +1
Re 1.38503113 +1 -1.86699005 +1 -4.07142119 +1
Re -0.68846266 +1 -2.36205107 +1 -2.72839455 +1
Re 4.92298546 +1 0.69146182 +1 -4.06825416 +1
Re 2.74108716 +1 0.04076073 +1 -2.70923374 +1
Re 8.49347611 +1 3.22109377 +1 -4.05495563 +1
Re 6.14644308 +1 2.48556643 +1 -2.75006938 +1
Re 0.05731908 +1 0.03385934 +1 -5.39541809 +1
Re -2.32186967 +1 -0.69323840 +1 -4.05278735 +1
Re 3.61835979 +1 2.58922334 +1 -5.38910397 +1
Re 1.54516851 +1 2.02986660 +1 -4.04433530 +1
Re 7.17631121 +1 5.11268237 +1 -5.39074919 +1
Re 4.95141023 +1 4.46677638 +1 -4.08222914 +1
Tv 10.67299022 +1 7.60748240 +1 -0.00931372 +1
Tv -4.02235057 +1 5.63943011 +1 -3.97989767 +1
Tv 4.01186847 +1 -5.63350434 +1 -4.00764760 +1