SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:04:10 2021
No. of days remaining = 364
Empirical Formula: C16 H48 Be4 Br8 S8 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dibromo-bis(dimethyl sulfide)-beryllium (YEQWUN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -495.13087 KCAL/MOL = -2071.62756 KJ/MOL
H.o.F. per unit cell = -123.78272 KCAL, for 4 unit cells, unit cell = C4 H12 Be1 Br2 S2
TOTAL ENERGY = -5938.71869 EV
ELECTRONIC ENERGY = -14124832.16783 EV
CORE-CORE REPULSION = 14118893.44914 EV
VOLUME OF UNIT CELL = 1051.880 CUBIC ANGSTROMS
DENSITY = 1.851 GRAMS/CC
A = 10.587 ANGSTROMS
B = 9.920 ANGSTROMS
C = 10.018 ANGSTROMS
ALPHA = 89.930 DEGREES
BETA = 90.139 DEGREES
GAMMA = 91.358 DEGREES
GRADIENT NORM = 9.83026 = 1.07257 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 9.830744 EV
HOMO LUMO ENERGIES (EV) = -9.831 -1.273
MOLECULAR WEIGHT = 1172.3159
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.29 GPa
Tv( 86) Pressure: 0.18 GPa
Tv( 87) Pressure: 0.03 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 9 MINUTES AND 57.789 SECONDS
COMPUTATION TIME = 9 MINUTES AND 53.974 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dibromo-bis(dimethyl sulfide)-beryllium (YEQWUN)
Be -0.02114037 +1 -0.02122174 +1 -0.01188088 +1
Br 2.07749177 +1 -0.07183149 +1 -0.14002917 +1
S -0.63211925 +1 2.01173525 +1 -0.08641481 +1
C -2.37819994 +1 1.97840653 +1 -0.53903060 +1
C 0.17238455 +1 2.76414506 +1 -1.50890516 +1
H -2.76121261 +1 2.99196139 +1 -0.73419226 +1
H -2.58341397 +1 1.39391714 +1 -1.44609559 +1
H -2.96572053 +1 1.55890058 +1 0.28969284 +1
H -0.06707946 +1 2.26867506 +1 -2.45873781 +1
H 1.26575875 +1 2.74851372 +1 -1.38083275 +1
H -0.11781813 +1 3.82296570 +1 -1.60834672 +1
Br -0.96869497 +1 -1.26296585 +1 -1.42161532 +1
S -0.78379031 +1 -0.56326444 +1 1.89450178 +1
C 0.40243422 +1 0.07141877 +1 3.09586430 +1
C -0.62548460 +1 -2.35037363 +1 2.02842117 +1
H 0.14192479 +1 -0.24160971 +1 4.11815946 +1
H 1.43027474 +1 -0.27385571 +1 2.91888994 +1
H 0.39469861 +1 1.17059707 +1 3.07492734 +1
H 0.41450909 +1 -2.69991250 +1 1.98663013 +1
H -1.18213656 +1 -2.84827582 +1 1.21978912 +1
H -1.05862209 +1 -2.71060822 +1 2.97570764 +1
Be 4.64028413 +1 -3.25772694 +1 4.73386083 +1
Br 5.54566824 +1 -2.36317585 +1 6.40824047 +1
S 5.13623318 +1 -5.32380341 +1 4.75092619 +1
C 3.93129087 +1 -6.12673964 +1 3.67537927 +1
C 4.75790871 +1 -5.96083744 +1 6.39075874 +1
H 4.03769000 +1 -7.22199878 +1 3.69962858 +1
H 2.88890301 +1 -5.91310155 +1 3.94910513 +1
H 4.09364104 +1 -5.80436550 +1 2.63700469 +1
H 3.68695748 +1 -5.93982789 +1 6.63236868 +1
H 5.29029094 +1 -5.38226747 +1 7.16122003 +1
H 5.09825930 +1 -7.00478429 +1 6.49077260 +1
Br 2.57379344 +1 -2.87922377 +1 4.61641097 +1
S 5.52264630 +1 -2.67313162 +1 2.89248581 +1
C 7.28191980 +1 -2.46314460 +1 3.23422439 +1
C 4.94487994 +1 -1.00407872 +1 2.55051623 +1
H 7.80656611 +1 -2.01972854 +1 2.37397656 +1
H 7.48567144 +1 -1.80371014 +1 4.08899000 +1
H 7.73985647 +1 -3.44256786 +1 3.43140476 +1
H 5.23211312 +1 -0.27674637 +1 3.32115579 +1
H 3.84770230 +1 -0.98839018 +1 2.46184505 +1
H 5.34367490 +1 -0.64213325 +1 1.58897974 +1
Be 2.51163898 +1 3.48220347 +1 5.11661481 +1
Br 0.41291207 +1 3.50708598 +1 5.25440049 +1
S 3.12200107 +1 1.45011932 +1 5.18591562 +1
C 4.86558372 +1 1.47690866 +1 5.64621696 +1
C 2.30579568 +1 0.70854310 +1 6.60713962 +1
H 5.24120106 +1 0.46199746 +1 5.84780834 +1
H 5.07272499 +1 2.06477826 +1 6.55079506 +1
H 5.45750854 +1 1.88924103 +1 4.81692067 +1
H 2.55426017 +1 1.19845363 +1 7.55798430 +1
H 1.21261149 +1 0.74291057 +1 6.48277067 +1
H 2.57771365 +1 -0.35485745 +1 6.70302069 +1
Br 3.46566421 +1 4.68931447 +1 6.55067635 +1
S 3.26412939 +1 4.03399754 +1 3.20924445 +1
C 2.07382757 +1 3.39511623 +1 2.01401353 +1
C 3.10461809 +1 5.82046780 +1 3.07010455 +1
H 2.32475546 +1 3.71236986 +1 0.99037297 +1
H 1.04533115 +1 3.73433117 +1 2.19892373 +1
H 2.08876954 +1 2.29608048 +1 2.02976366 +1
H 2.06470623 +1 6.17085462 +1 3.11263867 +1
H 3.66385471 +1 6.32056023 +1 3.87550572 +1
H 3.53434003 +1 6.17793321 +1 2.11996861 +1
Be -2.99248560 +1 -1.39323968 +1 6.29547503 +1
Br -3.90971096 +1 -2.26355029 +1 4.61392244 +1
S -3.48752688 +1 0.67231267 +1 6.28275234 +1
C -2.28227683 +1 1.47592132 +1 7.35781022 +1
C -3.10496798 +1 1.30397884 +1 4.64195334 +1
H -2.38466696 +1 2.57137556 +1 7.32738227 +1
H -1.24065122 +1 1.25645390 +1 7.08819169 +1
H -2.45021072 +1 1.15896874 +1 8.39694127 +1
H -2.03363693 +1 1.28106661 +1 4.40220878 +1
H -3.63573575 +1 0.72431517 +1 3.87147229 +1
H -3.44326856 +1 2.34792569 +1 4.53719323 +1
Br -0.92495213 +1 -1.76471607 +1 6.40150041 +1
S -3.86887858 +1 -1.98609075 +1 8.13680356 +1
C -5.62788220 +1 -2.19411810 +1 7.79287897 +1
C -3.28757806 +1 -3.65429420 +1 8.47734119 +1
H -6.15402760 +1 -2.64578285 +1 8.64789003 +1
H -5.83012407 +1 -2.84508007 +1 6.93163806 +1
H -6.08542591 +1 -1.21304719 +1 7.60378939 +1
H -3.57685806 +1 -4.38350518 +1 7.70947256 +1
H -2.19006735 +1 -3.66943672 +1 8.55974423 +1
H -3.68145060 +1 -4.01701230 +1 9.44083091 +1
Tv -9.17938391 +1 -2.49197400 +1 -4.64934377 +1
Tv 5.08231329 +1 -5.34748112 +1 -6.63248786 +1
Tv 0.82203700 +1 8.06257804 +1 -5.88887527 +1