SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:32:29 2021
No. of days remaining = 365
Empirical Formula: Re8 F56 = 64 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(vii) heptafluoride (ReF7) (ICSD 78311)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3168.53489 KCAL/MOL = -13257.14996 KJ/MOL
H.o.F. per unit cell = -396.06686 KCAL, for 8 unit cells, unit cell = Re1 F7
TOTAL ENERGY = -27894.35349 EV
ELECTRONIC ENERGY = -117575134.37196 EV
CORE-CORE REPULSION = 117547240.01846 EV
VOLUME OF UNIT CELL = 275.976 CUBIC ANGSTROMS
DENSITY = 7.682 GRAMS/CC
A = 8.030 ANGSTROMS
B = 7.678 ANGSTROMS
C = 4.485 ANGSTROMS
ALPHA = 87.248 DEGREES
BETA = 91.913 DEGREES
GAMMA = 88.606 DEGREES
VOLUME OF CLUSTER = 551.95179 ANGSTROMS**3 = 332.393 CM**3/MOLE
GRADIENT NORM = 4.55268 = 0.56909 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 10.249125 EV
HOMO LUMO ENERGIES (EV) = -10.249 2.420
MOLECULAR WEIGHT = 2553.5664
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: -0.04 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 78
WALL-CLOCK TIME = 37 MINUTES AND 12.715 SECONDS
COMPUTATION TIME = 36 MINUTES AND 35.660 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(vii) heptafluoride (ReF7) (ICSD 78311)
Re -0.12661366 +1 0.07651222 +1 0.32085792 +1
Re -3.67887772 +1 2.71007110 +1 2.06157705 +1
Re -1.17732776 +1 -1.93425578 +1 4.04394301 +1
Re -0.17061515 +1 4.72115530 +1 1.72056543 +1
F -0.52348716 +1 -0.39512799 +1 -1.41961051 +1
F -2.56186144 +1 3.00578240 +1 3.69250908 +1
F -2.12234570 +1 -2.60143619 +1 2.61910081 +1
F 0.97615522 +1 5.07810357 +1 3.32368153 +1
F 0.09942283 +1 1.52529331 +1 1.41032930 +1
F -4.17226446 +1 1.51061463 +1 0.79754007 +1
F -1.08800958 +1 -0.57828832 +1 5.29123165 +1
F -0.37190389 +1 3.53448668 +1 0.33776255 +1
F -1.59280566 +1 1.13250839 +1 -0.09598382 +1
F -2.20180255 +1 1.60133806 +1 1.92881177 +1
F -2.66289001 +1 -0.86215474 +1 3.78715973 +1
F 1.41769663 +1 3.77791858 +1 1.65336820 +1
F 0.26878815 +1 -1.92371978 +1 0.53832833 +1
F -4.32066436 +1 3.79880240 +1 0.74885064 +1
F -0.97610268 +1 -3.96393022 +1 4.20067133 +1
F -0.81616004 +1 5.70621863 +1 0.32629100 +1
F 0.43556607 +1 1.43263385 +1 -0.82538456 +1
F -4.02975495 +1 1.25459333 +1 3.15132121 +1
F -0.82708796 +1 -0.72336530 +1 2.59401385 +1
F -0.53524413 +1 3.13365431 +1 2.61754923 +1
F 1.49737677 +1 -0.45769027 +1 -0.43578207 +1
F -5.22238737 +1 3.05469180 +1 2.97056522 +1
F 0.08911230 +1 -2.64094750 +1 2.83133854 +1
F -1.38367953 +1 4.95939645 +1 3.10658419 +1
F -1.66271606 +1 -0.97763054 +1 0.47634421 +1
F -2.17300769 +1 3.80683672 +1 1.50144565 +1
F -2.62064964 +1 -2.82277068 +1 4.83767614 +1
F 1.41941004 +1 5.82053809 +1 1.12063177 +1
Re -2.90811156 +1 -0.42483297 +1 -3.74858877 +1
Re -6.75573888 +1 2.05590902 +1 -1.82118796 +1
Re -4.23732766 +1 -2.60116792 +1 0.15005532 +1
Re -2.93542142 +1 4.21412114 +1 -2.36131755 +1
F -4.05561411 +1 -0.78480167 +1 -5.35227698 +1
F -5.81194306 +1 2.71213787 +1 -0.39089045 +1
F -5.36355188 +1 -2.88724021 +1 -1.47526481 +1
F -2.54440024 +1 4.67782694 +1 -0.61717259 +1
F -2.69699163 +1 0.75975896 +1 -2.36535008 +1
F -6.84795361 +1 0.69465439 +1 -3.06325533 +1
F -3.73580108 +1 -1.40589365 +1 1.41302706 +1
F -3.16896901 +1 2.76709301 +1 -3.45089089 +1
F -4.49254656 +1 0.52472157 +1 -3.68118917 +1
F -5.27344406 +1 0.98006744 +1 -1.56562771 +1
F -5.70689068 +1 -1.48423387 +1 0.29348900 +1
F -1.47189522 +1 3.15816480 +1 -1.93719862 +1
F -2.25060964 +1 -1.41550993 +1 -2.36525461 +1
F -6.95634187 +1 4.08566795 +1 -1.98232764 +1
F -3.59772647 +1 -3.69965169 +1 1.45677982 +1
F -3.33154315 +1 6.21786172 +1 -2.58292518 +1
F -2.53406113 +1 1.16014144 +1 -4.64730814 +1
F -7.10962105 +1 0.83750574 +1 -0.37238582 +1
F -3.88559656 +1 -1.15565872 +1 -0.95004219 +1
F -3.50650037 +1 2.85337752 +1 -1.22415764 +1
F -1.70188069 +1 -0.67038731 +1 -5.13941991 +1
F -8.01215124 +1 2.76733258 +1 -0.60095365 +1
F -2.66134939 +1 -2.93292327 +1 -0.70819496 +1
F -4.56010980 +1 4.74886955 +1 -1.60800652 +1
F -4.49851625 +1 -1.51573390 +1 -3.14572609 +1
F -5.31588359 +1 2.94027202 +1 -2.61985377 +1
F -5.74838016 +1 -3.69420922 +1 0.70776565 +1
F -1.39923704 +1 5.27420563 +1 -2.50986171 +1
Tv 4.06928311 +1 -6.57494274 +1 -2.16625851 +1
Tv 4.85130352 +1 4.17270696 +1 -4.24400425 +1
Tv -5.24704255 +1 -0.49015876 +1 -7.25894241 +1