SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:20:35 2021
No. of days remaining = 365
Empirical Formula: V12 Rb12 I36 = 60 atoms
MERS=(2,1,1) UHF MS=18 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium triiodovanadate(ii) (RbVI3) (ICSD 26455)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -565.17422 KCAL/MOL = -2364.68892 KJ/MOL
H.o.F. per unit cell = -47.09785 KCAL, for 12 unit cells, unit cell = V1 Rb1 I3
TOTAL ENERGY = -9646.01295 EV
ELECTRONIC ENERGY = -11335092.40158 EV
CORE-CORE REPULSION = 11325446.38863 EV
VOLUME OF UNIT CELL = 1548.160 CUBIC ANGSTROMS
DENSITY = 3.328 GRAMS/CC
A = 7.232 ANGSTROMS
B = 15.906 ANGSTROMS
C = 15.290 ANGSTROMS
ALPHA = 118.332 DEGREES
BETA = 89.753 DEGREES
GAMMA = 89.976 DEGREES
VOLUME OF CLUSTER = 3096.31919 ANGSTROMS**3 = 1864.646 CM**3/MOLE
GRADIENT NORM = 18.13407 = 2.34110 PER ATOM
(SZ) = 18.000000
(S**2) = 342.153602
NO. OF ALPHA ELECTRONS = 180
NO. OF BETA ELECTRONS = 144
IONIZATION POTENTIAL = 7.464923 EV
ALPHA SOMO LUMO (EV) = -7.465 -0.551
BETA SOMO LUMO (EV) = -8.444 -2.490
MOLECULAR WEIGHT = 6205.4736
Pressure required to constrain translation vectors
Tv( 61) Pressure: -0.02 GPa
Tv( 62) Pressure: 0.37 GPa
Tv( 63) Pressure: 0.08 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 15 MINUTES AND 48.172 SECONDS
COMPUTATION TIME = 15 MINUTES AND 28.414 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) UHF MS=18 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium triiodovanadate(ii) (RbVI3) (ICSD 26455)
V 0.20620282 +1 -0.75727887 +1 -0.41025998 +1
Rb -4.76355319 +1 0.78681124 +1 -9.83995703 +1
Rb -4.37131872 +1 -9.08723751 +1 -3.56178919 +1
Rb 0.05944570 +1 4.81281056 +1 -1.39286986 +1
Rb -5.33520745 +1 1.06003222 +1 -2.44178631 +1
Rb -0.10403725 +1 -5.11543652 +1 -2.46676999 +1
V -2.97572910 +1 -0.20276148 +1 0.91828158 +1
V -6.28847391 +1 5.28485960 +1 -5.75324718 +1
V -2.70575543 +1 -3.43757620 +1 -5.70246341 +1
V -2.33404932 +1 5.72063692 +1 -5.13010660 +1
V -6.37700527 +1 -3.77979347 +1 -5.67272690 +1
I 1.22970068 +1 -2.47369133 +1 0.92860716 +1
I -0.54295230 +1 0.09720396 +1 4.07944802 +1
I 1.79180744 +1 3.01709162 +1 1.00403410 +1
I -2.51258751 +1 2.24505823 +1 0.75806188 +1
I -0.53899267 +1 0.27714873 +1 -2.55606311 +1
I -4.05669168 +1 -2.21937326 +1 0.06711600 +1
I -0.53203860 +1 10.48507690 +1 -1.71031175 +1
I -6.42988361 +1 2.88578374 +1 -6.20400627 +1
I -2.29339767 +1 -5.79712987 +1 -6.10476003 +1
I -4.61008680 +1 5.14300886 +1 -1.58265099 +1
I -2.73726379 +1 -1.00585427 +1 -5.97562927 +1
I -2.62012989 +1 -6.07698106 +1 1.30009516 +1
I -2.44273585 +1 7.04517771 +1 1.66257864 +1
I -2.59398187 +1 3.25232345 +1 -4.65583154 +1
I -4.32609084 +1 -5.57615144 +1 -2.42459254 +1
I -0.75744990 +1 7.54672760 +1 -4.75005535 +1
I -6.86391477 +1 -1.43032603 +1 -6.05453587 +1
I 0.26048244 +1 -8.85250553 +1 -3.14612977 +1
Rb -4.81558216 +1 9.41359744 +1 -1.22358212 +1
V 7.13292630 +1 0.88720140 +1 -3.74199201 +1
Rb 1.84154576 +1 1.09808354 +1 -13.54291702 +1
Rb 1.63273060 +1 -8.01959156 +1 -6.40260125 +1
Rb 6.19083219 +1 5.29397121 +1 -5.95712365 +1
Rb 1.53617430 +1 -0.04371014 +1 -6.37078663 +1
Rb 5.32464819 +1 -4.34030634 +1 -5.92620352 +1
V 3.58284341 +1 0.61918980 +1 -1.56161265 +1
V 0.27155309 +1 3.72242999 +1 -7.74996277 +1
V 3.99482685 +1 -3.82615715 +1 -9.92051330 +1
V 2.60483042 +1 5.77772460 +1 -9.55591963 +1
V -0.46147349 +1 -4.16173432 +1 -9.85230001 +1
I 7.93778748 +1 -1.58357435 +1 -2.97882636 +1
I 5.95843364 +1 1.34263210 +1 0.48847336 +1
I 8.23472183 +1 3.09593056 +1 -2.76072105 +1
I 3.98406178 +1 3.25944825 +1 -2.38464111 +1
I 5.29749438 +1 1.11782533 +1 -5.85402968 +1
I 3.50405474 +1 -1.55870517 +1 -2.94342287 +1
I 5.71860443 +1 10.03204912 +1 -5.63266218 +1
I -0.28137829 +1 2.46447065 +1 -9.71464516 +1
I 3.93679590 +1 -6.21111785 +1 -9.74967190 +1
I 1.62446950 +1 4.10770841 +1 -5.68651115 +1
I 3.95766266 +1 -1.42797238 +1 -9.47060536 +1
I 3.27609000 +1 -5.71648260 +1 -2.92598631 +1
I 3.25580376 +1 7.20528029 +1 -3.51754901 +1
I 3.95236570 +1 2.80280202 +1 -9.96069918 +1
I 1.55583479 +1 -3.62514842 +1 -6.21167414 +1
I 3.37180778 +1 7.79359503 +1 -8.34376678 +1
I -0.45740201 +1 -1.68550027 +1 -9.53026289 +1
I 6.04580589 +1 -8.31550069 +1 -6.57501607 +1
Rb 1.76871784 +1 10.87125370 +1 -5.42794468 +1
Tv 12.44438037 +1 0.56215727 +1 -7.35071163 +1
Tv 4.03630087 +1 13.24185680 +1 7.83290360 +1
Tv 4.16956033 +1 -13.47636705 +1 5.89874044 +1