SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:32:41 2021
No. of days remaining = 364
Empirical Formula: Y16 Cl48 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) trichloride (YCl3) (ICSD 15684)
h=-239.2 hr=hwic2002
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3576.56564 KCAL/MOL = -14964.35063 KJ/MOL
H.o.F. per unit cell = -223.53535 KCAL, for 16 unit cells, unit cell = Y1 Cl3
TOTAL ENERGY = -13535.11546 EV
ELECTRONIC ENERGY = -32256533.12846 EV
CORE-CORE REPULSION = 32242998.01300 EV
VOLUME OF UNIT CELL = 347.140 CUBIC ANGSTROMS
DENSITY = 3.736 GRAMS/CC
A = 5.228 ANGSTROMS
B = 12.300 ANGSTROMS
C = 8.377 ANGSTROMS
ALPHA = 123.025 DEGREES
BETA = 128.296 DEGREES
GAMMA = 78.211 DEGREES
VOLUME OF CLUSTER = 1388.55994 ANGSTROMS**3 = 836.210 CM**3/MOLE
GRADIENT NORM = 4.86010 = 0.60751 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.463866 EV
HOMO LUMO ENERGIES (EV) = -9.464 -3.290
MOLECULAR WEIGHT = 3124.2384
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.01 GPa
Tv( 66) Pressure: 0.02 GPa
Tv( 67) Pressure: 0.22 GPa
SCF CALCULATIONS = 90
WALL-CLOCK TIME = 2 HOURS 39 MINUTES AND 26.469 SECONDS
COMPUTATION TIME = 2 HOURS 36 MINUTES AND 0.374 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) trichloride (YCl3) (ICSD 15684)
h=-239.2 hr=hwic2002
Y 0.57941220 +1 -1.87639340 +1 -1.51909738 +1
Y -2.63924795 +1 1.44943130 +1 -0.98487441 +1
Y -4.37756984 +1 -3.50419502 +1 -1.42548279 +1
Y 2.32365359 +1 3.06733660 +1 -1.08505375 +1
Cl -0.80806938 +1 0.88046848 +1 -2.79049882 +1
Cl -1.25486087 +1 -1.32505315 +1 0.28758244 +1
Cl 4.17403766 +1 2.50409161 +1 -2.87217891 +1
Cl 3.70996611 +1 0.32112134 +1 0.18538820 +1
Cl 0.60816378 +1 1.16063185 +1 -0.00580817 +1
Cl 0.99979016 +1 -4.44542588 +1 -2.47156918 +1
Cl -2.66882705 +1 -1.60901644 +1 -2.50315230 +1
Cl -3.05007080 +1 4.01320269 +1 -0.01439541 +1
Cl -4.35109657 +1 -0.45688223 +1 0.08912894 +1
Cl -5.23145925 +1 2.17206314 +1 -1.67882607 +1
Cl 2.29591230 +1 0.01647968 +1 -2.60827341 +1
Cl 3.18094283 +1 -2.57787498 +1 -0.82089412 +1
Y 0.08620971 +1 -4.89753651 +1 -5.76999821 +1
Y -3.14760505 +1 -1.55518903 +1 -5.24854011 +1
Y -4.87499057 +1 -6.54923598 +1 -5.67599305 +1
Y 1.81845078 +1 0.06135865 +1 -5.34545756 +1
Cl -1.30455304 +1 -2.13001527 +1 -7.03681149 +1
Cl -1.75270990 +1 -4.33903255 +1 -3.97309824 +1
Cl 3.67640300 +1 -0.52300169 +1 -7.11441744 +1
Cl 3.21013154 +1 -2.71061338 +1 -4.05749316 +1
Cl 0.10981484 +1 -1.83569694 +1 -4.25893891 +1
Cl 0.50347204 +1 -7.46534807 +1 -6.72573464 +1
Cl -3.17731677 +1 -4.62921678 +1 -6.74742768 +1
Cl -3.56083139 +1 1.00678482 +1 -4.27672853 +1
Cl -4.84774629 +1 -3.45671215 +1 -4.17313016 +1
Cl -5.74356162 +1 -0.83303321 +1 -5.93881810 +1
Cl 1.78880598 +1 -2.99385974 +1 -6.84664057 +1
Cl 2.67653133 +1 -5.61289615 +1 -5.07269076 +1
Y -0.66376790 +1 6.36552514 +1 -0.79343976 +1
Y -3.90403613 +1 9.70660894 +1 -0.28446960 +1
Y -5.63707602 +1 4.74483454 +1 -0.70757292 +1
Y 1.06196966 +1 11.36072606 +1 -0.36249597 +1
Cl -2.06403135 +1 9.12328727 +1 -2.07113704 +1
Cl -2.51790410 +1 6.92974060 +1 0.98917879 +1
Cl 2.88850825 +1 10.75552815 +1 -2.15938611 +1
Cl 2.45455379 +1 8.54390994 +1 0.92586202 +1
Cl -0.62591010 +1 9.42453364 +1 0.69399344 +1
Cl -0.26851154 +1 3.79398662 +1 -1.75455994 +1
Cl -3.92372311 +1 6.63381510 +1 -1.79467738 +1
Cl -4.32376315 +1 12.26937858 +1 0.69236092 +1
Cl -5.60998150 +1 7.80115619 +1 0.79381152 +1
Cl -6.49427090 +1 10.43102553 +1 -0.96667934 +1
Cl 1.05417153 +1 8.25248555 +1 -1.88085121 +1
Cl 1.92384774 +1 5.63584705 +1 -0.10061044 +1
Y -1.18515763 +1 3.35621876 +1 -5.06414437 +1
Y -4.40209671 +1 6.68025080 +1 -4.53239481 +1
Y -6.14512525 +1 1.73796206 +1 -4.96976259 +1
Y 0.56029962 +1 8.32251284 +1 -4.61421118 +1
Cl -2.55937869 +1 6.12119328 +1 -6.33025084 +1
Cl -3.01306757 +1 3.90765729 +1 -3.25098772 +1
Cl 2.38729843 +1 7.75109911 +1 -6.41700842 +1
Cl 1.96203394 +1 5.51713205 +1 -3.32510891 +1
Cl -1.13487334 +1 6.40722292 +1 -3.53960239 +1
Cl -0.77641969 +1 0.78653357 +1 -6.02600050 +1
Cl -4.41929654 +1 3.63632582 +1 -6.04468422 +1
Cl -4.82412565 +1 9.24270874 +1 -3.56613585 +1
Cl -6.10759504 +1 4.78159674 +1 -3.44755708 +1
Cl -7.00419444 +1 7.37979512 +1 -5.21861727 +1
Cl 0.53408126 +1 5.26402317 +1 -6.12718183 +1
Cl 1.40051521 +1 2.62890921 +1 -4.35870829 +1
Tv -1.00608694 +1 -6.00295967 +1 -8.50276800 +1
Tv 11.20124551 +1 -5.00548455 +1 -0.88205864 +1
Tv -2.54244780 +1 16.49918493 +1 1.42155206 +1