SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:34:58 2021
No. of days remaining = 364
Empirical Formula: Hf16 Cl64 = 80 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iv) tetrachloride (HfCl4)
h=-236.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3750.61956 KCAL/MOL = -15692.59224 KJ/MOL
H.o.F. per unit cell = -234.41372 KCAL, for 16 unit cells, unit cell = Hf1 Cl4
TOTAL ENERGY = -18776.38732 EV
ELECTRONIC ENERGY = -46988930.99468 EV
CORE-CORE REPULSION = 46970154.60735 EV
VOLUME OF UNIT CELL = 202.201 CUBIC ANGSTROMS
DENSITY = 5.261 GRAMS/CC
A = 5.713 ANGSTROMS
B = 5.557 ANGSTROMS
C = 6.722 ANGSTROMS
ALPHA = 89.986 DEGREES
BETA = 90.002 DEGREES
GAMMA = 108.649 DEGREES
VOLUME OF CLUSTER = 1617.60551 ANGSTROMS**3 = 974.144 CM**3/MOLE
GRADIENT NORM = 24.48983 = 2.73805 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 10.690881 EV
HOMO LUMO ENERGIES (EV) = -10.691 -1.376
MOLECULAR WEIGHT = 5124.8320
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.58 GPa
Tv( 82) Pressure: 0.64 GPa
Tv( 83) Pressure: 0.79 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 53 MINUTES AND 12.000 SECONDS
COMPUTATION TIME = 52 MINUTES AND 48.364 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iv) tetrachloride (HfCl4)
h=-236.7 hr=crc
Hf 0.16801855 +1 0.11960676 +1 -0.23646899 +1
Cl 1.80385273 +1 -1.13864509 +1 -0.76577783 +1
Cl -2.40460416 +1 -5.29190948 +1 -3.51513862 +1
Cl -1.15515293 +1 -1.38115468 +1 0.49590394 +1
Cl -0.79424391 +1 -4.81689153 +1 0.70347505 +1
Hf -1.62934416 +1 -4.77045221 +1 -1.42642855 +1
Cl 0.94938257 +1 0.65642866 +1 1.84605994 +1
Cl -0.67366332 +1 0.15522780 +1 -2.36319489 +1
Cl -3.25846058 +1 -3.49901803 +1 -0.90837044 +1
Cl -0.29078875 +1 -3.27934049 +1 -2.15138684 +1
Hf 1.67766331 +1 -0.11968644 +1 -5.72191180 +1
Cl 3.31144445 +1 -1.38106648 +1 -6.25028373 +1
Cl -0.89491459 +1 -5.53256077 +1 -9.00105541 +1
Cl 0.35298629 +1 -1.61952100 +1 -4.99018976 +1
Cl 0.71564372 +1 -5.05343728 +1 -4.78399584 +1
Hf -0.11807660 +1 -5.00920642 +1 -6.91378977 +1
Cl 2.45798749 +1 0.41708678 +1 -3.63941494 +1
Cl 0.83426208 +1 -0.08421366 +1 -7.84875747 +1
Cl -1.74654326 +1 -3.73685559 +1 -6.39557118 +1
Cl 1.21950990 +1 -3.51668890 +1 -7.63825942 +1
Hf 4.75956386 +1 0.85778491 +1 2.80413227 +1
Cl 6.39260935 +1 -0.40758301 +1 2.27957464 +1
Cl 2.18009974 +1 -4.56663841 +1 -0.46970206 +1
Cl 3.42756257 +1 -0.64150186 +1 3.52540017 +1
Cl 3.80574339 +1 -4.06908927 +1 3.74034642 +1
Hf 2.95985290 +1 -4.03566721 +1 1.61402622 +1
Cl 5.54045250 +1 1.37992779 +1 4.89041178 +1
Cl 3.92800210 +1 0.90104825 +1 0.67455916 +1
Cl 1.32552423 +1 -2.77637467 +1 2.14300060 +1
Cl 4.28311445 +1 -2.53560185 +1 0.88132056 +1
Hf 6.26971298 +1 0.61704183 +1 -2.68118175 +1
Cl 7.90073592 +1 -0.65053401 +1 -3.20539448 +1
Cl 3.68965347 +1 -4.80759948 +1 -5.95599077 +1
Cl 4.93719644 +1 -0.88123342 +1 -1.95979390 +1
Cl 5.31548104 +1 -4.30533610 +1 -1.74664257 +1
Hf 4.47095106 +1 -4.27402431 +1 -3.87259089 +1
Cl 7.04902861 +1 1.13902960 +1 -0.59542718 +1
Cl 5.43505292 +1 0.66091569 +1 -4.81051258 +1
Cl 2.83675776 +1 -3.01408572 +1 -3.34453481 +1
Cl 5.79351805 +1 -2.77317477 +1 -4.60485090 +1
Hf -0.56523748 +1 6.81042668 +1 -0.73068523 +1
Cl 1.07156652 +1 5.55121717 +1 -1.25637424 +1
Cl -3.13235588 +1 1.34349180 +1 -4.00415108 +1
Cl -1.88966284 +1 5.30701109 +1 -0.00532448 +1
Cl -1.52346694 +1 1.81995089 +1 0.21265020 +1
Hf -2.35673910 +1 1.86971969 +1 -1.91781533 +1
Cl 0.21226295 +1 7.34733959 +1 1.35424152 +1
Cl -1.40570580 +1 6.84899614 +1 -2.85819304 +1
Cl -3.98611820 +1 3.14378329 +1 -1.40503385 +1
Cl -1.01854695 +1 3.36305327 +1 -2.64042447 +1
Hf 0.94371632 +1 6.57109928 +1 -6.21522030 +1
Cl 2.57899087 +1 5.30884055 +1 -6.73766713 +1
Cl -1.62298494 +1 1.10367835 +1 -9.48919052 +1
Cl -0.38201997 +1 5.06921552 +1 -5.48932161 +1
Cl -0.01372785 +1 1.58170314 +1 -5.27288925 +1
Hf -0.84659242 +1 1.63079670 +1 -7.40275876 +1
Cl 1.71955714 +1 7.10934448 +1 -4.13096758 +1
Cl 0.10239216 +1 6.60793230 +1 -8.34330136 +1
Cl -2.47602113 +1 2.90543783 +1 -6.89005866 +1
Cl 0.49105065 +1 3.12593024 +1 -8.12298505 +1
Hf 4.02687437 +1 7.54818990 +1 2.30905620 +1
Cl 5.66029439 +1 6.28338720 +1 1.78663427 +1
Cl 1.45368988 +1 2.06753848 +1 -0.95992995 +1
Cl 2.69391637 +1 6.04657784 +1 3.02324047 +1
Cl 3.07568674 +1 2.56815017 +1 3.24920152 +1
Hf 2.23295306 +1 2.60400543 +1 1.12245660 +1
Cl 4.80351354 +1 8.07027841 +1 4.39756766 +1
Cl 3.19556643 +1 7.59480333 +1 0.17845837 +1
Cl 0.59679599 +1 3.86598981 +1 1.64451580 +1
Cl 3.55588046 +1 4.10657325 +1 0.39127642 +1
Hf 5.53525995 +1 7.30818583 +1 -3.17580013 +1
Cl 7.16757861 +1 6.04051052 +1 -3.69473500 +1
Cl 2.96216564 +1 1.82881064 +1 -6.44442526 +1
Cl 4.20102692 +1 5.80771376 +1 -2.46146686 +1
Cl 4.58586595 +1 2.32967127 +1 -2.23624893 +1
Hf 3.74310321 +1 2.36581008 +1 -4.36243278 +1
Cl 6.30994707 +1 7.83071208 +1 -1.08807757 +1
Cl 4.70254266 +1 7.35356541 +1 -5.30665734 +1
Cl 2.10749505 +1 3.62776702 +1 -3.83942161 +1
Cl 5.06595255 +1 3.86899543 +1 -5.09174984 +1
Tv 2.96914208 +1 -0.48726284 +1 -11.02277436 +1
Tv 9.18080709 +1 1.45989753 +1 6.09258690 +1
Tv -1.46314685 +1 13.32700378 +1 -0.98274192 +1