SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 14:49:04 2021
No. of days remaining = 364
Empirical Formula: Cs27 Br27 = 54 atoms
MERS=(3,3,3) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium bromide (CsBr) Cesium chloride structure
H=-97.0 hr=crc05
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3158.33284 KCAL/MOL = -13214.46461 KJ/MOL
H.o.F. per unit cell = -116.97529 KCAL, for 27 unit cells, unit cell = Cs1 Br1
TOTAL ENERGY = -6271.99770 EV
ELECTRONIC ENERGY = -10626890.80505 EV
CORE-CORE REPULSION = 10620618.80735 EV
VOLUME OF UNIT CELL = 74.939 CUBIC ANGSTROMS
DENSITY = 4.716 GRAMS/CC
A = 4.217 ANGSTROMS
B = 4.216 ANGSTROMS
C = 4.215 ANGSTROMS
ALPHA = 89.897 DEGREES
BETA = 90.030 DEGREES
GAMMA = 90.026 DEGREES
VOLUME OF CLUSTER = 2023.35036 ANGSTROMS**3 = 1218.489 CM**3/MOLE
GRADIENT NORM = 3.10151 = 0.42206 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 10.404159 EV
HOMO LUMO ENERGIES (EV) = -10.404 -6.944
MOLECULAR WEIGHT = 5745.8538
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.01 GPa
Tv( 56) Pressure: 0.02 GPa
Tv( 57) Pressure: 0.03 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 23.672 SECONDS
COMPUTATION TIME = 23.550 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium bromide (CsBr) Cesium chloride structure
H=-97.0 hr=crc05
Cs -0.01025308 +1 0.14944375 +1 0.00475232 +1
Br 3.64256194 +1 0.15273343 +1 0.00749296 +1
Cs 2.42700252 +1 3.59188975 +1 0.00426414 +1
Br 6.07742415 +1 3.59150483 +1 0.00632556 +1
Cs 4.86370629 +1 7.03091461 +1 0.00303131 +1
Br 8.51429911 +1 7.02842727 +1 0.00649230 +1
Cs -2.44653072 +1 1.86915638 +1 -2.97165094 +1
Br 1.20769538 +1 1.87242772 +1 -2.97194959 +1
Cs -0.00844880 +1 5.31099169 +1 -2.97283370 +1
Br 3.64292525 +1 5.31035193 +1 -2.97281641 +1
Cs 2.42804186 +1 8.75060050 +1 -2.97355017 +1
Br 6.07966850 +1 8.75011005 +1 -2.97331383 +1
Cs -4.88199608 +1 3.58938614 +1 -5.95291315 +1
Br -1.22707178 +1 3.59098027 +1 -5.94598157 +1
Cs -2.44527281 +1 7.03310699 +1 -5.95296941 +1
Br 1.20895585 +1 7.02796578 +1 -5.94704815 +1
Cs -0.00765996 +1 10.47110192 +1 -5.95416409 +1
Br 3.64605452 +1 10.46829712 +1 -5.94777258 +1
Cs -2.45065793 +1 1.87213502 +1 2.97465185 +1
Br 1.20374160 +1 1.87479666 +1 2.98095411 +1
Cs -0.01256973 +1 5.31427070 +1 2.97405865 +1
Br 3.63924123 +1 5.31268163 +1 2.97982132 +1
Cs 2.42462357 +1 8.75337443 +1 2.97311046 +1
Br 6.07585171 +1 8.75230861 +1 2.97894320 +1
Cs -4.88643692 +1 3.59226994 +1 -0.00195215 +1
Br -1.23230441 +1 3.59535168 +1 0.00019360 +1
Cs -2.44804764 +1 7.03481921 +1 -0.00296245 +1
Br 1.20419408 +1 7.03402496 +1 -0.00080421 +1
Cs -0.01058935 +1 10.47371574 +1 -0.00329497 +1
Br 3.64131633 +1 10.47239476 +1 -0.00166559 +1
Cs -7.32206402 +1 5.31150102 +1 -2.98307742 +1
Br -3.66611559 +1 5.31356048 +1 -2.97363257 +1
Cs -4.88535053 +1 8.75526394 +1 -2.98357111 +1
Br -1.23078800 +1 8.75217641 +1 -2.97444529 +1
Cs -2.44814266 +1 12.19285576 +1 -2.98424362 +1
Br 1.20720101 +1 12.19067848 +1 -2.97540217 +1
Cs -4.89015644 +1 3.59744648 +1 5.94842937 +1
Br -1.23515792 +1 3.59722069 +1 5.94823381 +1
Cs -2.45305992 +1 7.04097872 +1 5.94713806 +1
Br 1.20133362 +1 7.03465967 +1 5.94722113 +1
Cs -0.01554715 +1 10.47922271 +1 5.94599987 +1
Br 3.63799819 +1 10.47463767 +1 5.94625064 +1
Cs -7.32541084 +1 5.31720998 +1 2.97200988 +1
Br -3.66976631 +1 5.31763324 +1 2.96856007 +1
Cs -4.88833973 +1 8.76027619 +1 2.97079146 +1
Br -1.23418726 +1 8.75657782 +1 2.96761549 +1
Cs -2.45179844 +1 12.19905228 +1 2.97019792 +1
Br 1.20344209 +1 12.19514563 +1 2.96646571 +1
Cs -9.76090233 +1 7.03737294 +1 -0.00942485 +1
Br -6.10331247 +1 7.03694279 +1 -0.00627325 +1
Cs -7.32461618 +1 10.48064321 +1 -0.00987015 +1
Br -3.66827249 +1 10.47442303 +1 -0.00661532 +1
Cs -4.88798405 +1 13.91877536 +1 -0.01123911 +1
Br -1.23150877 +1 13.91300686 +1 -0.00769464 +1
Tv 7.31024059 +1 10.32562020 +1 -0.00232832 +1
Tv -7.30261219 +1 5.16092197 +1 -8.94457214 +1
Tv -7.31453139 +1 5.17241753 +1 8.92398220 +1