SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:52:44 2021
No. of days remaining = 364
Empirical Formula: Hf36 = 36 atoms
RELSCF=100 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium (Hf) (ICSD 53022) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2664.20848 KCAL/MOL = -11147.04829 KJ/MOL
H.o.F. per unit cell = -74.00579 KCAL, for 36 unit cells, unit cell = Hf1
TOTAL ENERGY = -3631.11428 EV
ELECTRONIC ENERGY = -7151975.44127 EV
CORE-CORE REPULSION = 7148344.32700 EV
VOLUME OF UNIT CELL = 44.293 CUBIC ANGSTROMS
DENSITY = 13.383 GRAMS/CC
A = 5.238 ANGSTROMS
B = 3.119 ANGSTROMS
C = 3.136 ANGSTROMS
ALPHA = 120.165 DEGREES
BETA = 89.654 DEGREES
GAMMA = 90.373 DEGREES
VOLUME OF CLUSTER = 797.27938 ANGSTROMS**3 = 480.133 CM**3/MOLE
GRADIENT NORM = 3.74628 = 0.62438 PER ATOM
NO. OF FILLED LEVELS = 72
IONIZATION POTENTIAL = 7.080612 EV
HOMO LUMO ENERGIES (EV) = -7.081 -3.415
MOLECULAR WEIGHT = 6425.6400
Pressure required to constrain translation vectors
Tv( 37) Pressure: -0.07 GPa
Tv( 38) Pressure: -0.06 GPa
Tv( 39) Pressure: -0.04 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 18 MINUTES AND 18.406 SECONDS
COMPUTATION TIME = 18 MINUTES AND 12.019 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium (Hf) (ICSD 53022) hcp
h=0 hr=element
Hf -0.02579684 +1 0.01387222 +1 0.08377947 +1
Hf -2.59773641 +1 -0.92539819 +1 -1.47463994 +1
Hf 5.24235304 +1 -0.04909657 +1 0.07011754 +1
Hf 2.62191873 +1 -0.84055503 +1 -1.58516561 +1
Hf -0.04632022 +1 2.74972199 +1 1.68179974 +1
Hf -2.61958590 +1 1.75229457 +1 0.11150614 +1
Hf 5.19257155 +1 2.70214831 +1 1.63974202 +1
Hf 2.60428844 +1 1.85272426 +1 -0.05446789 +1
Hf -0.04249851 +1 5.44921710 +1 3.19152102 +1
Hf -2.65637967 +1 4.48048648 +1 1.64033131 +1
Hf 5.16980860 +1 5.39879730 +1 3.16245680 +1
Hf 2.57771048 +1 4.57719627 +1 1.51755065 +1
Hf -0.05392796 +1 -2.66309813 +1 1.68433124 +1
Hf -2.61915361 +1 -3.69048888 +1 0.08811799 +1
Hf 5.15635172 +1 -2.72555791 +1 1.64090938 +1
Hf 2.61893198 +1 -3.56045862 +1 -0.04624730 +1
Hf -0.03834497 +1 0.02944917 +1 3.18892555 +1
Hf -2.66595744 +1 -0.96623439 +1 1.64384721 +1
Hf 5.17140865 +1 -0.02879365 +1 3.17220122 +1
Hf 2.57571656 +1 -0.85718461 +1 1.52960512 +1
Hf -0.02162645 +1 2.71733289 +1 4.73809319 +1
Hf -2.62618814 +1 1.74900104 +1 3.22788647 +1
Hf 5.18797892 +1 2.63680041 +1 4.73419612 +1
Hf 2.59029791 +1 1.85201319 +1 3.07617424 +1
Hf -0.05545012 +1 -5.38122758 +1 3.20262649 +1
Hf -2.65243496 +1 -6.36673729 +1 1.67128136 +1
Hf 5.15815933 +1 -5.45759240 +1 3.17939774 +1
Hf 2.57208767 +1 -6.27207571 +1 1.53757773 +1
Hf -0.06245997 +1 -2.70639285 +1 4.76817206 +1
Hf -2.68379293 +1 -3.66847948 +1 3.25756040 +1
Hf 5.16885538 +1 -2.77681214 +1 4.74535493 +1
Hf 2.57409295 +1 -3.57895329 +1 3.08908782 +1
Hf -0.17396199 +1 0.01355469 +1 6.38400347 +1
Hf -2.71885461 +1 -0.99645040 +1 4.75760654 +1
Hf 5.15418185 +1 -0.04619804 +1 6.34494794 +1
Hf 2.55362493 +1 -0.87061675 +1 4.62955587 +1
Tv 10.47497661 +1 -0.09072248 +1 0.13931530 +1
Tv -0.05276285 +1 8.11196781 +1 4.66307003 +1
Tv -0.07622740 +1 -8.15201508 +1 4.69484918 +1