SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:35:35 2021
No. of days remaining = 363
Empirical Formula: La36 = 36 atoms
UHF MERS=(1,3,3) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum (La) (ICSD 641382) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 578.42069 KCAL/MOL = 2420.11218 KJ/MOL
H.o.F. per unit cell = 16.06724 KCAL, for 36 unit cells, unit cell = La1
TOTAL ENERGY = -1289.54151 EV
ELECTRONIC ENERGY = -4018508.31849 EV
CORE-CORE REPULSION = 4017218.77698 EV
VOLUME OF UNIT CELL = 90.581 CUBIC ANGSTROMS
DENSITY = 10.186 GRAMS/CC
A = 10.264 ANGSTROMS
B = 3.194 ANGSTROMS
C = 3.191 ANGSTROMS
ALPHA = 120.007 DEGREES
BETA = 90.048 DEGREES
GAMMA = 89.987 DEGREES
VOLUME OF CLUSTER = 815.22724 ANGSTROMS**3 = 490.941 CM**3/MOLE
GRADIENT NORM = 4.28100 = 0.71350 PER ATOM
(SZ) = 0.000000
(S**2) = 17.924886
NO. OF ALPHA ELECTRONS = 54
NO. OF BETA ELECTRONS = 54
IONIZATION POTENTIAL = 19.191073 EV
ALPHA SOMO LUMO (EV) = -19.191-13.200
BETA SOMO LUMO (EV) = -19.231-13.235
MOLECULAR WEIGHT = 5000.6160
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.13 GPa
Tv( 38) Pressure: 0.09 GPa
Tv( 39) Pressure: -0.08 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 28 MINUTES AND 41.046 SECONDS
COMPUTATION TIME = 28 MINUTES AND 26.387 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(1,3,3) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum (La) (ICSD 641382) hcp
h=0 hr=element
La -0.23405960 +1 0.38683023 +1 -0.22628924 +1
La -5.38110890 +1 0.37398764 +1 -0.21759122 +1
La 2.34064903 +1 -0.54113873 +1 1.37383899 +1
La -2.79162034 +1 -1.46072340 +1 -0.24190030 +1
La -0.23826953 +1 3.13394101 +1 1.36242602 +1
La -5.37532004 +1 3.13855684 +1 1.38961276 +1
La 2.33992212 +1 2.20798916 +1 2.97105707 +1
La -2.79208447 +1 1.30509893 +1 1.36520901 +1
La -0.23321453 +1 5.89484863 +1 2.98986170 +1
La -5.37876763 +1 5.90907667 +1 2.96678398 +1
La 2.34233792 +1 4.97561187 +1 4.59085970 +1
La -2.78904868 +1 4.06305491 +1 2.97770929 +1
La -0.24792667 +1 0.37186326 +1 -3.40947462 +1
La -5.37062848 +1 0.38613948 +1 -3.40996070 +1
La 2.33097036 +1 -0.55669614 +1 -1.81976110 +1
La -2.81545479 +1 -1.46738380 +1 -3.43497307 +1
La -0.24057766 +1 3.15665268 +1 -1.83202124 +1
La -5.37170602 +1 3.13728703 +1 -1.80506471 +1
La 2.34451047 +1 2.22480688 +1 -0.22693188 +1
La -2.79147053 +1 1.30054108 +1 -1.81535792 +1
La -0.24198188 +1 5.90596037 +1 -0.19971517 +1
La -5.36782456 +1 5.90409120 +1 -0.22723032 +1
La 2.33689932 +1 4.98737899 +1 1.39418384 +1
La -2.79370481 +1 4.05651808 +1 -0.22128607 +1
La -0.25286790 +1 0.38038719 +1 -6.59910934 +1
La -5.37289097 +1 0.38467358 +1 -6.60033502 +1
La 2.33811929 +1 -0.53549551 +1 -5.01477797 +1
La -2.79614251 +1 -1.45705349 +1 -6.61825355 +1
La -0.24617966 +1 3.14469955 +1 -5.01097460 +1
La -5.37621750 +1 3.15056583 +1 -5.00392965 +1
La 2.33428439 +1 2.21588624 +1 -3.41044633 +1
La -2.80029567 +1 1.31471422 +1 -5.00894820 +1
La -0.24830118 +1 5.92314470 +1 -3.41018439 +1
La -5.37417495 +1 5.90683871 +1 -3.40841478 +1
La 2.33428315 +1 4.99364120 +1 -1.80635169 +1
La -2.79526640 +1 4.06977590 +1 -3.39623031 +1
Tv 10.26422539 +1 -0.00074013 +1 0.00048567 +1
Tv 0.00259743 +1 8.28984123 +1 4.80354878 +1
Tv -0.00764418 +1 0.01397353 +1 -9.57280307 +1