SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:09:17 2021
No. of days remaining = 364
Empirical Formula: Cd32 Te32 = 64 atoms
GRADIENTS MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Cadmium telluride (CdTe)
H=-22.1 HR=crc05
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -707.41249 KCAL/MOL = -2959.81384 KJ/MOL
H.o.F. per unit cell = -22.10664 KCAL, for 32 unit cells, unit cell = Cd1 Te1
TOTAL ENERGY = -9192.26561 EV
ELECTRONIC ENERGY = -14926815.08006 EV
CORE-CORE REPULSION = 14917622.81445 EV
VOLUME OF UNIT CELL = 32.141 CUBIC ANGSTROMS
DENSITY = 6.200 GRAMS/CC
A = 6.359 ANGSTROMS
B = 6.359 ANGSTROMS
C = 6.359 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 2057.04277 ANGSTROMS**3 = 1238.779 CM**3/MOLE
GRADIENT NORM = 2.53482 = 0.31685 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.335523 EV
HOMO LUMO ENERGIES (EV) = -8.336 -2.382
MOLECULAR WEIGHT = 7680.3200
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.06 GPa
Tv( 66) Pressure: 0.06 GPa
Tv( 67) Pressure: 0.07 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 6.936 SECONDS
COMPUTATION TIME = 6.572 SECONDS
FINAL GEOMETRY OBTAINED
GRADIENTS MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Cadmium telluride (CdTe)
H=-22.1 HR=crc05
Cd 0.00000000 +1 0.00000000 +1 0.00000000 +1
Te 2.75350000 +1 0.00000000 +1 0.00000000 +1
Cd -3.67133336 +1 5.19204936 +1 0.00000000 +1
Te -0.91783336 +1 5.19204936 +1 0.00000000 +1
Cd -3.67133335 +1 1.29801232 +1 2.24822334 +1
Te -0.91783335 +1 1.29801232 +1 2.24822334 +1
Cd -7.34266671 +1 6.49006168 +1 2.24822340 +1
Te -4.58916671 +1 6.49006168 +1 2.24822340 +1
Cd -3.67133340 +1 -2.59602482 +1 4.49644649 +1
Te -0.91783340 +1 -2.59602482 +1 4.49644649 +1
Cd -7.34266676 +1 2.59602454 +1 4.49644673 +1
Te -4.58916676 +1 2.59602454 +1 4.49644673 +1
Cd -7.34266675 +1 -1.29801263 +1 6.74466986 +1
Te -4.58916675 +1 -1.29801263 +1 6.74466986 +1
Cd -11.01400011 +1 3.89403674 +1 6.74467016 +1
Te -8.26050011 +1 3.89403674 +1 6.74467016 +1
Cd -3.67133341 +1 1.29801262 +1 -2.24822333 +1
Te -0.91783341 +1 1.29801262 +1 -2.24822333 +1
Cd -7.34266677 +1 6.49006198 +1 -2.24822298 +1
Te -4.58916677 +1 6.49006198 +1 -2.24822298 +1
Cd -3.67133347 +1 -2.59602483 +1 -0.00000113 +1
Te -0.91783347 +1 -2.59602483 +1 -0.00000113 +1
Cd -7.34266683 +1 2.59602454 +1 -0.00000113 +1
Te -4.58916683 +1 2.59602454 +1 -0.00000113 +1
Cd -7.34266682 +1 -1.29801192 +1 2.24822322 +1
Te -4.58916682 +1 -1.29801192 +1 2.24822322 +1
Cd -11.01400017 +1 3.89403744 +1 2.24822424 +1
Te -8.26050017 +1 3.89403744 +1 2.24822424 +1
Cd -7.34266687 +1 -5.19204980 +1 4.49644438 +1
Te -4.58916687 +1 -5.19204980 +1 4.49644438 +1
Cd -11.01400023 +1 -0.00000043 +1 4.49644703 +1
Te -8.26050023 +1 -0.00000043 +1 4.49644703 +1
Cd -3.67133353 +1 -2.59602475 +1 -4.49644640 +1
Te -0.91783353 +1 -2.59602475 +1 -4.49644640 +1
Cd -7.34266689 +1 2.59602461 +1 -4.49644631 +1
Te -4.58916689 +1 2.59602461 +1 -4.49644631 +1
Cd -7.34266688 +1 -1.29801247 +1 -2.24822304 +1
Te -4.58916688 +1 -1.29801247 +1 -2.24822304 +1
Cd -11.01400024 +1 3.89403689 +1 -2.24822367 +1
Te -8.26050024 +1 3.89403689 +1 -2.24822367 +1
Cd -7.34266694 +1 -5.19204929 +1 0.00000073 +1
Te -4.58916694 +1 -5.19204885 +1 0.00000250 +1
Cd -11.01400112 +1 -0.00000051 +1 -0.00000104 +1
Te -8.26050112 +1 -0.00000007 +1 0.00000073 +1
Cd -11.01400193 +1 -3.89403785 +1 2.24822179 +1
Te -8.26050193 +1 -3.89403741 +1 2.24822356 +1
Cd -14.68533611 +1 1.29801093 +1 2.24822011 +1
Te -11.93183611 +1 1.29801137 +1 2.24822104 +1
Cd -7.34266599 +1 -1.29801791 +1 -6.74466921 +1
Te -4.58916599 +1 -1.29802124 +1 -6.74466720 +1
Cd -11.01399307 +1 3.89403589 +1 -6.74468593 +1
Te -8.26049307 +1 3.89403256 +1 -6.74468392 +1
Cd -7.34267240 +1 -5.19205450 +1 -4.49645793 +1
Te -4.58917240 +1 -5.19205783 +1 -4.49645592 +1
Cd -11.01399948 +1 -0.00000070 +1 -4.49646663 +1
Te -8.26049948 +1 -0.00000403 +1 -4.49646462 +1
Cd -11.01400582 +1 -3.89403765 +1 -2.24824313 +1
Te -8.26050582 +1 -3.89403487 +1 -2.24823054 +1
Cd -14.68534442 +1 1.29800801 +1 -2.24825970 +1
Te -11.93184442 +1 1.29801079 +1 -2.24824498 +1
Cd -11.01401396 +1 -7.78807609 +1 -0.00002223 +1
Te -8.26051396 +1 -7.78807331 +1 -0.00000751 +1
Cd -14.68535256 +1 -2.59603043 +1 -0.00003861 +1
Te -11.93185256 +1 -2.59602765 +1 -0.00002275 +1
Tv -7.34266674 +1 10.38409874 +1 0.00000008 +1
Tv -7.34266729 +1 -5.19205166 +1 8.99289152 +1
Tv -7.34266224 +1 -5.19205064 +1 -8.99289623 +1