SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:36:35 2021
No. of days remaining = 363
Empirical Formula: La16 Cl48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum(iii) trichloride (LaCl3)
h=-256.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3859.37088 KCAL/MOL = -16147.60775 KJ/MOL
H.o.F. per unit cell = -241.21068 KCAL, for 16 unit cells, unit cell = La1 Cl3
TOTAL ENERGY = -13540.15498 EV
ELECTRONIC ENERGY = -41130493.73907 EV
CORE-CORE REPULSION = 41116953.58409 EV
VOLUME OF UNIT CELL = 187.818 CUBIC ANGSTROMS
DENSITY = 4.337 GRAMS/CC
A = 4.304 ANGSTROMS
B = 7.125 ANGSTROMS
C = 7.120 ANGSTROMS
ALPHA = 120.648 DEGREES
BETA = 89.948 DEGREES
GAMMA = 90.046 DEGREES
VOLUME OF CLUSTER = 1502.54297 ANGSTROMS**3 = 904.852 CM**3/MOLE
GRADIENT NORM = 3.80310 = 0.47539 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.729260 EV
HOMO LUMO ENERGIES (EV) = -10.729 -0.158
MOLECULAR WEIGHT = 3924.2400
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.02 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: -0.11 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 13 MINUTES AND 0.317 SECONDS
COMPUTATION TIME = 12 MINUTES AND 55.599 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum(iii) trichloride (LaCl3)
h=-256.3 hr=crc
La 0.03667915 +1 -0.11800626 +1 0.23664900 +1
Cl 0.03604754 +1 -2.94022073 +1 0.80209354 +1
Cl -2.11176590 +1 -1.28719690 +1 -1.17133557 +1
Cl 0.03188552 +1 1.80869445 +1 2.37033215 +1
Cl -2.11791601 +1 -0.74149201 +1 1.90536766 +1
Cl 0.06078650 +1 0.77158068 +1 -2.42912495 +1
La 2.18206940 +1 -3.55929174 +1 2.49784315 +1
Cl -2.10679183 +1 1.64671549 +1 -0.09836154 +1
La 4.34711212 +1 -0.12397381 +1 0.23801342 +1
Cl 4.33708684 +1 -2.95497731 +1 0.80898563 +1
Cl 2.19257646 +1 -1.28623121 +1 -1.14748713 +1
Cl 4.36320916 +1 1.78379090 +1 2.40086733 +1
Cl 2.19101142 +1 -0.73383864 +1 1.91835640 +1
Cl 4.33695822 +1 0.78736007 +1 -2.41761278 +1
La 6.48458024 +1 -3.58870211 +1 2.51117943 +1
Cl 2.19366125 +1 1.67549285 +1 -0.04065409 +1
La 0.01150868 +1 4.04209422 +1 6.12907571 +1
Cl 0.02284407 +1 1.20337518 +1 6.66576465 +1
Cl -2.12023196 +1 2.79478417 +1 4.74651162 +1
Cl 0.01890361 +1 5.89871586 +1 8.22285773 +1
Cl -2.14595168 +1 3.40337400 +1 7.79742336 +1
Cl 0.04147198 +1 4.77518235 +1 3.40865790 +1
La 2.16188169 +1 0.55880723 +1 8.36222515 +1
Cl -2.13300570 +1 5.78727861 +1 5.76765981 +1
La 4.32987611 +1 3.99024042 +1 6.10214355 +1
Cl 4.32928446 +1 1.16278809 +1 6.68907179 +1
Cl 2.21238541 +1 2.77302025 +1 4.72589503 +1
Cl 4.32581223 +1 5.91722811 +1 8.24790338 +1
Cl 2.17970666 +1 3.38752057 +1 7.78777136 +1
Cl 4.35664761 +1 4.78549626 +1 3.41559204 +1
La 6.48007894 +1 0.56306095 +1 8.36778091 +1
Cl 2.18509796 +1 5.76289552 +1 5.76784943 +1
La 0.02644855 +1 -7.29045216 +1 0.69826972 +1
Cl -0.02042152 +1 -10.01680228 +1 1.28281449 +1
Cl -2.12511637 +1 -8.41443887 +1 -0.73412340 +1
Cl 0.03333899 +1 -5.32977603 +1 2.82338514 +1
Cl -2.13723302 +1 -7.82302804 +1 2.38046204 +1
Cl 0.04361535 +1 -6.33559030 +1 -2.01670075 +1
La 2.19791825 +1 -10.65757412 +1 3.02986013 +1
Cl -2.10836023 +1 -5.48439473 +1 0.34814904 +1
La 4.33847013 +1 -7.25927590 +1 0.67471076 +1
Cl 4.35746704 +1 -10.06764076 +1 1.31605891 +1
Cl 2.18736783 +1 -8.43365019 +1 -0.71993299 +1
Cl 4.32220521 +1 -5.33743860 +1 2.82396491 +1
Cl 2.18759317 +1 -7.91521531 +1 2.38017631 +1
Cl 4.33857187 +1 -6.36517865 +1 -1.98524737 +1
La 6.47984958 +1 -10.65530371 +1 3.04415103 +1
Cl 2.17535300 +1 -5.51075291 +1 0.38098832 +1
La 0.02086275 +1 -3.13780657 +1 6.53145098 +1
Cl 0.01958793 +1 -5.94240910 +1 7.19031846 +1
Cl -2.13608613 +1 -4.34370178 +1 5.18687840 +1
Cl 0.01004729 +1 -1.20696327 +1 8.66498298 +1
Cl -2.12870522 +1 -3.75182742 +1 8.25664419 +1
Cl 0.02388198 +1 -2.34530121 +1 3.85063509 +1
La 2.16617550 +1 -6.53350554 +1 8.88952940 +1
Cl -2.11907620 +1 -1.36478546 +1 6.21283416 +1
La 4.31754007 +1 -3.10838393 +1 6.56654258 +1
Cl 4.30948939 +1 -5.92116556 +1 7.20110379 +1
Cl 2.17620048 +1 -4.34629424 +1 5.18821119 +1
Cl 4.32168416 +1 -1.23913472 +1 8.65329952 +1
Cl 2.15417260 +1 -3.72339327 +1 8.25411598 +1
Cl 4.33486050 +1 -2.35350866 +1 3.86754854 +1
La 6.45565508 +1 -6.50506275 +1 8.90417993 +1
Cl 2.16080027 +1 -1.36151841 +1 6.20820823 +1
Tv 8.60749122 +1 -0.01732563 +1 0.02062199 +1
Tv -0.02339714 +1 8.07995738 +1 11.73730268 +1
Tv -0.01807606 +1 -14.20645968 +1 0.96723248 +1