SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:27:36 2021
No. of days remaining = 365
Empirical Formula: Sr32 Cl64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium chloride (SrCl2)
h=-198.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5882.10198 KCAL/MOL = -24610.71467 KJ/MOL
H.o.F. per unit cell = -183.81569 KCAL, for 32 unit cells, unit cell = Sr1 Cl2
TOTAL ENERGY = -17836.16175 EV
ELECTRONIC ENERGY = -59674909.18690 EV
CORE-CORE REPULSION = 59657073.02515 EV
VOLUME OF UNIT CELL = 260.210 CUBIC ANGSTROMS
DENSITY = 4.047 GRAMS/CC
A = 6.381 ANGSTROMS
B = 6.387 ANGSTROMS
C = 6.385 ANGSTROMS
ALPHA = 89.949 DEGREES
BETA = 89.812 DEGREES
GAMMA = 89.812 DEGREES
VOLUME OF CLUSTER = 2081.68212 ANGSTROMS**3 = 1253.617 CM**3/MOLE
GRADIENT NORM = 4.95992 = 0.50622 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.055584 EV
HOMO LUMO ENERGIES (EV) = -8.056 2.683
MOLECULAR WEIGHT = 5072.8320
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.04 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: 0.03 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 26 MINUTES AND 56.508 SECONDS
COMPUTATION TIME = 26 MINUTES AND 26.198 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium chloride (SrCl2)
h=-198.1 hr=crc
Sr 0.40434423 +1 -0.00890716 +1 -0.00037376 +1
Cl -2.36855344 +1 -0.01327687 +1 -0.00060273 +1
Cl 3.17329390 +1 -0.00175104 +1 -0.00147898 +1
Sr -3.28677948 +1 -1.31377072 +1 2.25408460 +1
Sr -3.28710415 +1 -1.31383911 +1 -2.25567604 +1
Cl 1.33271916 +1 1.28847412 +1 2.25231260 +1
Cl 1.33140689 +1 1.28875784 +1 -2.25424744 +1
Cl 1.33394677 +1 -2.60305827 +1 -0.00113618 +1
Cl -0.52238479 +1 -1.30605977 +1 2.25325806 +1
Cl -0.52341178 +1 -1.30553108 +1 -2.25463543 +1
Cl -0.52584377 +1 2.58464183 +1 -0.00091758 +1
Sr -3.29126651 +1 2.58775470 +1 -0.00294628 +1
Sr 4.09853373 +1 5.18901248 +1 -0.00097955 +1
Cl 1.32866213 +1 5.17995959 +1 -0.00130532 +1
Cl 6.86650778 +1 5.19790434 +1 -0.00184961 +1
Sr 0.40556924 +1 3.88650976 +1 2.25329434 +1
Sr 0.40505598 +1 3.88648995 +1 -2.25687952 +1
Cl 5.02319986 +1 6.49200697 +1 2.25274909 +1
Cl 5.02191347 +1 6.49218292 +1 -2.25590546 +1
Cl 5.02976030 +1 2.59247001 +1 -0.00179169 +1
Cl 3.17345730 +1 3.89046239 +1 2.25209062 +1
Cl 3.17243128 +1 3.89101408 +1 -2.25490727 +1
Cl 3.16815748 +1 7.78338206 +1 -0.00131991 +1
Sr 0.40416264 +1 7.78235146 +1 -0.00347555 +1
Sr 4.10493779 +1 -2.59811979 +1 4.51048853 +1
Cl 1.33343059 +1 -2.60366283 +1 4.50642976 +1
Cl 6.87381561 +1 -2.59310475 +1 4.51191685 +1
Sr 0.41491355 +1 -3.90263993 +1 6.76353346 +1
Sr 0.41117081 +1 -3.90479331 +1 2.25323387 +1
Cl 5.03111186 +1 -1.30237978 +1 6.76688485 +1
Cl 5.03207428 +1 -1.29938066 +1 2.25380590 +1
Cl 5.03231821 +1 -5.19470341 +1 4.51443711 +1
Cl 3.17814752 +1 -3.89871386 +1 6.76490121 +1
Cl 3.17721638 +1 -3.89403244 +1 2.25523470 +1
Cl 3.17640440 +1 -0.00327919 +1 4.50743938 +1
Sr 0.40851935 +1 -0.00430634 +1 4.50806807 +1
Sr 7.79924644 +1 2.59879532 +1 4.50976363 +1
Cl 5.02906230 +1 2.59168109 +1 4.50642851 +1
Cl 10.56788351 +1 2.60527391 +1 4.51027220 +1
Sr 4.10634660 +1 1.29761687 +1 6.76382899 +1
Sr 4.10241101 +1 1.29592928 +1 2.25287956 +1
Cl 8.72239497 +1 3.89870771 +1 6.76596842 +1
Cl 8.72263874 +1 3.90235153 +1 2.25356248 +1
Cl 8.72841969 +1 -0.00018107 +1 4.51422446 +1
Cl 6.87398569 +1 1.29739307 +1 6.76368995 +1
Cl 6.87269875 +1 1.30116567 +1 2.25541937 +1
Cl 6.87042917 +1 5.19492921 +1 4.50666904 +1
Sr 4.10304871 +1 5.19152023 +1 4.50785158 +1
Sr 4.10387409 +1 -2.59819083 +1 -4.51135013 +1
Cl 1.33048296 +1 -2.60247149 +1 -4.50807201 +1
Cl 6.87464017 +1 -2.59332465 +1 -4.51343451 +1
Sr 0.41020997 +1 -3.90460328 +1 -2.25482024 +1
Sr 0.41338693 +1 -3.90256729 +1 -6.76580231 +1
Cl 5.03153735 +1 -1.29965910 +1 -2.25419612 +1
Cl 5.02962767 +1 -1.30286720 +1 -6.76995761 +1
Cl 5.03236946 +1 -5.19566086 +1 -4.51542596 +1
Cl 3.17686662 +1 -3.89412242 +1 -2.25497504 +1
Cl 3.17713342 +1 -3.89722343 +1 -6.76585042 +1
Cl 3.17336622 +1 -0.00380018 +1 -4.50967774 +1
Sr 0.40571066 +1 -0.00319424 +1 -4.51050299 +1
Sr 7.79825996 +1 2.59899478 +1 -4.51184394 +1
Cl 5.02765613 +1 2.59288755 +1 -4.50936771 +1
Cl 10.56871687 +1 2.60505830 +1 -4.51271955 +1
Sr 4.10150543 +1 1.29616551 +1 -2.25421839 +1
Sr 4.10479671 +1 1.29736889 +1 -6.76681333 +1
Cl 8.72215464 +1 3.90214607 +1 -2.25496475 +1
Cl 8.72094431 +1 3.89832314 +1 -6.76882383 +1
Cl 8.72832711 +1 0.00045396 +1 -4.51658210 +1
Cl 6.87244046 +1 1.30117649 +1 -2.25649968 +1
Cl 6.87289138 +1 1.29733934 +1 -6.76622567 +1
Cl 6.86886472 +1 5.19607281 +1 -4.50980888 +1
Sr 4.10044105 +1 5.19254239 +1 -4.51161276 +1
Sr 7.80465726 +1 -5.18724506 +1 0.00020134 +1
Cl 5.03205743 +1 -5.19290140 +1 0.00027091 +1
Cl 10.57568571 +1 -5.18512284 +1 -0.00022066 +1
Sr 4.11085695 +1 -6.49433173 +1 2.25666074 +1
Sr 4.11086568 +1 -6.49467690 +1 -2.25760664 +1
Cl 8.73020140 +1 -3.89158502 +1 2.26032392 +1
Cl 8.73069671 +1 -3.89211214 +1 -2.26135112 +1
Cl 8.73111004 +1 -7.78626201 +1 0.00034553 +1
Cl 6.87739212 +1 -6.48569460 +1 2.25644478 +1
Cl 6.87787541 +1 -6.48628682 +1 -2.25700359 +1
Cl 6.87535021 +1 -2.59232955 +1 -0.00002401 +1
Sr 4.10444836 +1 -2.59698177 +1 0.00000527 +1
Sr 11.49889124 +1 0.00937119 +1 -0.00045380 +1
Cl 8.72873966 +1 0.00316151 +1 -0.00020685 +1
Cl 14.27055904 +1 0.01390890 +1 -0.00053734 +1
Sr 7.80233648 +1 -1.29373976 +1 2.25582734 +1
Sr 7.80234241 +1 -1.29387099 +1 -2.25756541 +1
Cl 12.42148036 +1 1.31080112 +1 2.25774868 +1
Cl 12.42197808 +1 1.31030346 +1 -2.26009303 +1
Cl 12.42689408 +1 -2.59074934 +1 -0.00044028 +1
Cl 10.57303483 +1 -1.29132536 +1 2.25503234 +1
Cl 10.57327766 +1 -1.29026177 +1 -2.25708161 +1
Cl 10.56908506 +1 2.60707023 +1 -0.00039628 +1
Sr 7.79873122 +1 2.60111607 +1 0.00060547 +1
Tv 7.37976725 +1 10.41144437 +1 -0.00044802 +1
Tv 7.39613630 +1 -5.19082727 +1 9.02802395 +1
Tv 7.39458817 +1 -5.19049274 +1 -9.02610648 +1