SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 02:24:22 2021
No. of days remaining = 364
Empirical Formula: Al32 Sb32 = 64 atoms
GRADIENTS XYZ MERS=(4,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Aluminum antimonide
h=-23 hr=crcsemi
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2542.32457 KCAL/MOL = -10637.08602 KJ/MOL
H.o.F. per unit cell = -79.44764 KCAL, for 32 unit cells, unit cell = Al1 Sb1
TOTAL ENERGY = -6155.85438 EV
ELECTRONIC ENERGY = -11058391.74811 EV
CORE-CORE REPULSION = 11052235.89373 EV
VOLUME OF UNIT CELL = 39.066 CUBIC ANGSTROMS
DENSITY = 3.161 GRAMS/CC
A = 2.414 ANGSTROMS
B = 4.256 ANGSTROMS
C = 3.910 ANGSTROMS
ALPHA = 88.369 DEGREES
BETA = 89.402 DEGREES
GAMMA = 103.328 DEGREES
VOLUME OF CLUSTER = 2500.23404 ANGSTROMS**3 = 1505.675 CM**3/MOLE
GRADIENT NORM = 4.57703 = 0.57213 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.198895 EV
HOMO LUMO ENERGIES (EV) = -10.199 -5.124
MOLECULAR WEIGHT = 4759.4093
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.00 GPa
Tv( 66) Pressure: -0.02 GPa
Tv( 67) Pressure: 0.04 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 24 MINUTES AND 44.775 SECONDS
COMPUTATION TIME = 24 MINUTES AND 29.531 SECONDS
FINAL GEOMETRY OBTAINED
GRADIENTS XYZ MERS=(4,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Aluminum antimonide
h=-23 hr=crcsemi
Al -0.48270469 +1 2.40330942 +1 -0.05859570 +1
Sb 2.01765368 +1 2.79420878 +1 -1.60570173 +1
Al -3.54186578 +1 7.46574577 +1 -1.11223944 +1
Sb -0.51597558 +1 6.42767985 +1 -1.13851652 +1
Al -2.66044886 +1 0.77666576 +1 2.11029498 +1
Sb -0.40606727 +1 1.27379850 +1 4.97904966 +1
Al -4.44945675 +1 6.04932965 +1 3.79349997 +1
Sb 1.32079770 +1 5.07528301 +1 2.26139474 +1
Al -3.14852026 +1 -0.70980880 +1 6.83909427 +1
Sb 1.39937627 +1 0.45264695 +1 2.68264048 +1
Al -6.14609410 +1 4.17864692 +1 6.10164278 +1
Sb -5.38550803 +1 -0.63412527 +1 4.62966971 +1
Al -7.97929211 +1 -2.80293737 +1 7.97230833 +1
Sb -5.63421595 +1 -2.05841176 +1 10.63056637 +1
Al -9.78820985 +1 0.87769351 +1 7.54290467 +1
Sb -6.32622600 +1 1.01948947 +1 6.93258885 +1
Al -3.87325558 +1 2.40562738 +1 -1.43887662 +1
Sb -2.35724240 +1 2.43304838 +1 -4.31051444 +1
Al -5.32275860 +1 8.52079034 +1 -4.03777808 +1
Sb -4.60124431 +1 5.05913757 +1 -3.76574730 +1
Al -2.75001704 +1 -1.44228574 +1 -0.50323765 +1
Sb -1.61238672 +1 -3.51144461 +1 1.39580506 +1
Al -6.61233435 +1 1.57871723 +1 1.08720661 +1
Sb -1.64149608 +1 4.96166352 +1 1.33909188 +1
Al -8.22505689 +1 -1.39729804 +1 4.40002492 +1
Sb -2.86600098 +1 -2.18715421 +1 3.77011879 +1
Al -10.42031666 +1 4.22460765 +1 3.29768403 +1
Sb -4.81526766 +1 2.17028251 +1 3.98650548 +1
Al -9.69092257 +1 -5.36060122 +1 4.91237160 +1
Sb -5.02772287 +1 -4.03271589 +1 7.68639212 +1
Al -11.32160270 +1 -2.42682395 +1 5.95102624 +1
Sb -8.01625276 +1 1.73027345 +1 3.72402143 +1
Al -4.65798483 +1 -0.44329012 +1 -6.09548971 +1
Sb -1.18786965 +1 -1.03380948 +1 -5.96884817 +1
Al -7.37589860 +1 4.22763496 +1 -6.64305977 +1
Sb -4.67541299 +1 3.08356798 +1 -6.25567686 +1
Al -7.00119181 +1 -1.01989382 +1 -1.60375043 +1
Sb -5.89731366 +1 2.05585197 +1 -3.66096516 +1
Al -8.84412909 +1 2.10112843 +1 -2.04564235 +1
Sb -8.92236252 +1 5.34588087 +1 -3.73164043 +1
Al -8.86047657 +1 -4.11011948 +1 1.56109597 +1
Sb -7.16451184 +1 -4.70877930 +1 -1.44554409 +1
Al -11.10243544 +1 1.12246272 +1 1.31117792 +1
Sb -5.56154346 +1 -1.57984777 +1 1.77627743 +1
Al -13.88649907 +1 -5.40945952 +1 2.14509465 +1
Sb -11.53064005 +1 -2.50349222 +1 2.44734641 +1
Al -15.59911696 +1 -2.36897867 +1 2.35971884 +1
Sb -12.37846857 +1 0.75336195 +1 4.99501823 +1
Al -5.17431858 +1 -2.93219750 +1 -9.29727227 +1
Sb -2.74928997 +1 0.44608123 +1 -8.99506072 +1
Al -8.46984397 +1 1.76117184 +1 -9.32555405 +1
Sb -8.87506468 +1 5.28230534 +1 -13.16444557 +1
Al -6.27061521 +1 -3.70227691 +1 -6.10673219 +1
Sb -5.58347550 +1 -6.76355457 +1 -4.45338099 +1
Al -10.87513483 +1 -1.70837772 +1 -5.98286256 +1
Sb -8.36981217 +1 -3.06694110 +1 -3.98242604 +1
Al -12.43600879 +1 -1.66284441 +1 -2.72865698 +1
Sb -11.73172141 +1 -4.70439914 +1 -1.01601987 +1
Al -13.51848872 +1 1.78529587 +1 -3.98900832 +1
Sb -10.20392976 +1 -1.36205847 +1 -0.39105614 +1
Al -11.45894869 +1 -8.26235041 +1 -0.83737875 +1
Sb -9.36723712 +1 -7.73755786 +1 1.77292040 +1
Al -15.72131797 +1 -5.10623237 +1 -0.71408055 +1
Sb -13.46819273 +1 -2.14191432 +1 0.11958408 +1
Tv -4.55953161 +1 8.44229487 +1 -1.08762193 +1
Tv -9.21893608 +1 -7.93309847 +1 11.91116370 +1
Tv -9.39195718 +1 -6.27885450 +1 -10.81472682 +1