SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:31:23 2021
No. of days remaining = 364
Empirical Formula: Zr16 Cl64 = 80 atoms
MERS=(2,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iv) tetrachloride (ZrCl4) (ICSD 26049)
h=-234.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3981.67148 KCAL/MOL = -16659.31346 KJ/MOL
H.o.F. per unit cell = -248.85447 KCAL, for 16 unit cells, unit cell = Zr1 Cl4
TOTAL ENERGY = -18191.11529 EV
ELECTRONIC ENERGY = -36110809.71077 EV
CORE-CORE REPULSION = 36092618.59548 EV
VOLUME OF UNIT CELL = 429.021 CUBIC ANGSTROMS
DENSITY = 1.804 GRAMS/CC
A = 5.470 ANGSTROMS
B = 9.290 ANGSTROMS
C = 8.745 ANGSTROMS
ALPHA = 102.139 DEGREES
BETA = 98.907 DEGREES
GAMMA = 86.424 DEGREES
VOLUME OF CLUSTER = 3432.17075 ANGSTROMS**3 = 2066.900 CM**3/MOLE
GRADIENT NORM = 5.88913 = 0.65842 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.804621 EV
HOMO LUMO ENERGIES (EV) = -8.805 0.799
MOLECULAR WEIGHT = 3728.5120
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.00 GPa
Tv( 82) Pressure: -0.04 GPa
Tv( 83) Pressure: 0.01 GPa
SCF CALCULATIONS = 40
WALL-CLOCK TIME = 48 MINUTES AND 0.102 SECONDS
COMPUTATION TIME = 47 MINUTES AND 3.449 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iv) tetrachloride (ZrCl4) (ICSD 26049)
h=-234.3 hr=crc
Zr -0.92957127 +1 -0.50373818 +1 -0.61394674 +1
Zr -4.53597787 +1 -2.62518903 +1 -0.04905271 +1
Cl -1.93919059 +1 -2.69184845 +1 0.66393057 +1
Cl -1.54647562 +1 0.84821288 +1 -2.78053053 +1
Cl -3.41813948 +1 -0.23783640 +1 -0.14185138 +1
Cl -0.62848148 +1 2.03814276 +1 -0.22834130 +1
Cl 1.24141820 +1 0.09968642 +1 -1.83498710 +1
Cl 0.32563431 +1 -0.54348496 +1 1.44720141 +1
Cl -5.30565987 +1 -2.17432727 +1 2.16351986 +1
Cl -6.01147543 +1 -1.49263682 +1 -1.54547088 +1
Zr 4.16536842 +1 4.46052463 +1 -2.89902298 +1
Zr 0.46678244 +1 2.53816232 +1 -2.60291297 +1
Cl 2.92659620 +1 2.22906240 +1 -3.43431683 +1
Cl 4.24548281 +1 6.79159163 +1 -4.20906079 +1
Cl 1.79729548 +1 5.00547426 +1 -3.88252324 +1
Cl 2.11519105 +1 4.00959826 +1 -1.09831358 +1
Cl 5.31414617 +1 3.85115218 +1 -4.93611937 +1
Cl 5.71229995 +1 2.76876717 +1 -1.67649440 +1
Cl -0.78965418 +1 4.73236398 +1 -2.11669485 +1
Cl -0.14650339 +1 2.67515467 +1 -4.92678611 +1
Zr 6.20209114 +1 -3.35859395 +1 0.64457496 +1
Zr 2.49572370 +1 -5.28209374 +1 0.87878907 +1
Cl 4.83241541 +1 -5.82311062 +1 1.92880833 +1
Cl 7.42402831 +1 -2.90015071 +1 -1.67433863 +1
Cl 3.72667818 +1 -3.04629977 +1 1.41746650 +1
Cl 8.14523921 +1 -1.60059351 +1 0.89677580 +1
Cl 7.48025126 +1 -5.55308288 +1 0.23740920 +1
Cl 6.75001759 +1 -3.48032125 +1 2.98746479 +1
Cl 1.31713716 +1 -4.65292579 +1 2.89196696 +1
Cl 0.96688394 +1 -3.60106750 +1 -0.38471891 +1
Zr 11.24236393 +1 1.79697965 +1 -1.86030445 +1
Zr 7.63563050 +1 -0.34094984 +1 -1.35331384 +1
Cl 10.13930457 +1 -0.59289305 +1 -1.71528206 +1
Cl 10.13265362 +1 4.37280710 +1 -2.83856902 +1
Cl 8.66156306 +1 1.83919168 +1 -2.62761471 +1
Cl 7.89255224 +1 1.63136151 +1 0.25463358 +1
Cl 12.06673991 +1 1.30407989 +1 -4.04527566 +1
Cl 12.68761471 +1 0.70896895 +1 -0.30048554 +1
Cl 5.40588896 +1 -0.97125838 +1 -0.25948506 +1
Cl 6.50458194 +1 -0.37941970 +1 -3.48633918 +1
Zr -2.79283774 +1 0.99246754 +1 7.73963036 +1
Zr -6.32429240 +1 -1.22412510 +1 8.30925688 +1
Cl -3.71238049 +1 -1.24832488 +1 8.99516336 +1
Cl -3.28260103 +1 2.19731373 +1 5.46908121 +1
Cl -5.26919843 +1 1.19620968 +1 8.21411574 +1
Cl -2.60115021 +1 3.55234783 +1 8.03115589 +1
Cl -0.53869030 +1 1.62452348 +1 6.68355397 +1
Cl -1.63435643 +1 1.03551287 +1 9.85773551 +1
Cl -7.10475814 +1 -0.85563170 +1 10.53583653 +1
Cl -7.77303561 +1 -0.07923320 +1 6.78328488 +1
Zr 2.40979904 +1 5.86499501 +1 5.48474053 +1
Zr -1.34734785 +1 3.97132221 +1 5.72410960 +1
Cl 1.10379012 +1 3.66794079 +1 4.92024778 +1
Cl 2.69196685 +1 8.20620174 +1 4.20208162 +1
Cl 0.10307020 +1 6.50675430 +1 4.43784946 +1
Cl 0.26070091 +1 5.49264021 +1 7.22608233 +1
Cl 3.50570976 +1 5.20660943 +1 3.43388231 +1
Cl 3.80857263 +1 4.06038065 +1 6.73930075 +1
Cl -2.60299023 +1 6.17467963 +1 6.10533222 +1
Cl -1.89715026 +1 4.12203913 +1 3.38615826 +1
Zr 4.39496140 +1 -2.28672152 +1 9.10036737 +1
Zr 0.65898380 +1 -4.20655436 +1 9.36057837 +1
Cl 2.98580180 +1 -4.86705235 +1 10.36789433 +1
Cl 5.58505850 +1 -1.81857699 +1 6.76637631 +1
Cl 1.95595712 +1 -2.01716699 +1 9.94804791 +1
Cl 6.34784222 +1 -0.53724913 +1 9.34503064 +1
Cl 5.65766387 +1 -4.47350293 +1 8.64649716 +1
Cl 4.96912807 +1 -2.47726605 +1 11.42882404 +1
Cl -0.51609524 +1 -3.51525341 +1 11.36033520 +1
Cl -0.72022539 +1 -2.42753855 +1 8.06437069 +1
Zr 9.39897872 +1 2.90119694 +1 6.46861740 +1
Zr 5.80557405 +1 0.72801366 +1 7.11500708 +1
Cl 8.29617093 +1 0.51147040 +1 6.67106182 +1
Cl 8.31571292 +1 5.42610330 +1 5.63457153 +1
Cl 6.76720401 +1 2.92602911 +1 5.83247285 +1
Cl 5.90816165 +1 2.71713243 +1 8.71332737 +1
Cl 10.08227642 +1 2.53182403 +1 4.21298918 +1
Cl 10.96512852 +1 1.73173690 +1 7.84864890 +1
Cl 3.58111538 +1 0.09158889 +1 8.23591811 +1
Cl 4.56890983 +1 0.73690124 +1 5.04146410 +1
Tv 5.53498197 +1 9.22968757 +1 -1.96189378 +1
Tv 16.56480240 +1 -8.37026769 +1 0.89298735 +1
Tv -3.71743078 +1 2.61003643 +1 16.89038263 +1