SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 05:11:33 2021
No. of days remaining = 363
Empirical Formula: C72 Mg36 = 108 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium acetylide (MgC2) (ICSD 88057)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 274.66080 KCAL/MOL = 1149.18077 KJ/MOL
H.o.F. per unit cell = 7.62947 KCAL, for 36 unit cells, unit cell = C2 Mg1
TOTAL ENERGY = -9703.75009 EV
ELECTRONIC ENERGY = -29770484.35636 EV
CORE-CORE REPULSION = 29760780.60627 EV
VOLUME OF UNIT CELL = 78.315 CUBIC ANGSTROMS
DENSITY = 2.049 GRAMS/CC
A = 5.305 ANGSTROMS
B = 3.842 ANGSTROMS
C = 3.843 ANGSTROMS
ALPHA = 90.001 DEGREES
BETA = 90.040 DEGREES
GAMMA = 90.035 DEGREES
VOLUME OF CLUSTER = 1409.67382 ANGSTROMS**3 = 848.925 CM**3/MOLE
GRADIENT NORM = 4.32900 = 0.41656 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 6.908317 EV
HOMO LUMO ENERGIES (EV) = -6.908 3.172
MOLECULAR WEIGHT = 1739.7720
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.11 GPa
Tv( 110) Pressure: 0.03 GPa
Tv( 111) Pressure: 0.06 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 3 MINUTES AND 1.238 SECONDS
COMPUTATION TIME = 2 MINUTES AND 57.893 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium acetylide (MgC2) (ICSD 88057)
Mg 0.06441350 +1 -0.11679279 +1 0.00116936 +1
Mg -0.18462039 +1 3.67414756 +1 0.00175265 +1
C 2.28672434 +1 1.44584637 +1 0.00300775 +1
C -1.95279240 +1 1.70063954 +1 -0.60855615 +1
C -1.95288230 +1 1.70011491 +1 0.61199948 +1
C 1.38036710 +1 2.26323278 +1 0.00281872 +1
Mg -3.50020367 +1 -4.04595758 +1 0.00047944 +1
Mg -3.73861480 +1 -0.26116384 +1 0.00101493 +1
C -1.26765304 +1 -2.48925224 +1 0.00212822 +1
C -5.51966632 +1 -2.22547725 +1 -0.60923076 +1
C -5.51971374 +1 -2.22593797 +1 0.61130442 +1
C -2.17668418 +1 -1.67488645 +1 0.00189180 +1
Mg 2.07555394 +1 -1.93258319 +1 2.71875826 +1
Mg 1.83324529 +1 1.85464565 +1 2.72185730 +1
C 4.30372704 +1 -0.37492956 +1 2.71542364 +1
C 0.06555717 +1 -0.12029861 +1 2.10785632 +1
C 0.06294321 +1 -0.11904517 +1 3.32846861 +1
C 3.39774859 +1 0.44297169 +1 2.71774328 +1
Mg -1.48897839 +1 -5.86226239 +1 2.71867474 +1
Mg -1.72167295 +1 -2.08085037 +1 2.72093664 +1
C 0.74893501 +1 -4.31026319 +1 2.71490766 +1
C -3.50147163 +1 -4.04639120 +1 2.10705752 +1
C -3.50407409 +1 -4.04550841 +1 3.32766243 +1
C -0.15971423 +1 -3.49534020 +1 2.71631900 +1
Mg 4.09297350 +1 -3.75417695 +1 5.43395824 +1
Mg 3.84987522 +1 0.03322820 +1 5.43082851 +1
C 6.32055018 +1 -2.19541253 +1 5.42997412 +1
C 2.07799235 +1 -1.93711487 +1 4.82499110 +1
C 2.07575189 +1 -1.93735876 +1 6.04547987 +1
C 5.41419918 +1 -1.37799771 +1 5.43034973 +1
Mg 0.52920928 +1 -7.68396063 +1 5.43339931 +1
Mg 0.29522974 +1 -3.90282803 +1 5.42934158 +1
C 2.76675570 +1 -6.13015084 +1 5.42953495 +1
C -1.48876685 +1 -5.86348243 +1 4.82482480 +1
C -1.49058701 +1 -5.86392238 +1 6.04528716 +1
C 1.85713533 +1 -5.31642141 +1 5.42962077 +1
Mg 2.07640689 +1 -1.93134269 +1 -2.71638237 +1
Mg 1.83386311 +1 1.85536662 +1 -2.71774853 +1
C 4.30530507 +1 -0.37309572 +1 -2.70797681 +1
C 0.06377712 +1 -0.11688833 +1 -3.32600798 +1
C 0.06604083 +1 -0.11919976 +1 -2.10544738 +1
C 3.39899275 +1 0.44439042 +1 -2.71015188 +1
Mg -1.48784267 +1 -5.86096504 +1 -2.71718582 +1
Mg -1.72099734 +1 -2.08018374 +1 -2.71851254 +1
C 0.75138593 +1 -4.30761804 +1 -2.70895826 +1
C -3.50345805 +1 -4.04339325 +1 -3.32650467 +1
C -3.50098697 +1 -4.04527552 +1 -2.10596567 +1
C -0.15823854 +1 -3.49381358 +1 -2.71031567 +1
Mg 4.08765878 +1 -3.74695137 +1 0.00101403 +1
Mg 3.85132688 +1 0.03614034 +1 0.00276214 +1
C 6.32222701 +1 -2.19297655 +1 0.00414632 +1
C 2.08230911 +1 -1.93763081 +1 -0.60909857 +1
C 2.08193527 +1 -1.93825365 +1 0.61151834 +1
C 5.41560132 +1 -1.37574140 +1 0.00462388 +1
Mg 0.52348378 +1 -7.67642818 +1 0.00037729 +1
Mg 0.29573887 +1 -3.90014934 +1 0.00174120 +1
C 2.76783511 +1 -6.12872945 +1 0.00363675 +1
C -1.48485501 +1 -5.86372416 +1 -0.60951818 +1
C -1.48508038 +1 -5.86423437 +1 0.61112858 +1
C 1.85854789 +1 -5.31442355 +1 0.00398420 +1
Mg 6.10511996 +1 -5.56829693 +1 2.71583324 +1
Mg 5.86842877 +1 -1.78537163 +1 2.71122286 +1
C 8.33906084 +1 -4.01428011 +1 2.71873720 +1
C 4.09480538 +1 -3.75454405 +1 2.10780648 +1
C 4.09546575 +1 -3.75648980 +1 3.32829826 +1
C 7.43204592 +1 -3.19755799 +1 2.71686232 +1
Mg 2.54179239 +1 -9.49841340 +1 2.71534367 +1
Mg 2.31309852 +1 -5.72132625 +1 2.71015823 +1
C 4.78412144 +1 -7.95008968 +1 2.71814899 +1
C 0.52727861 +1 -7.68192191 +1 2.10723816 +1
C 0.52808720 +1 -7.68343677 +1 3.32772294 +1
C 3.87466365 +1 -7.13608359 +1 2.71719043 +1
Mg 4.09607526 +1 -3.75036805 +1 -5.43232282 +1
Mg 3.85206887 +1 0.03623560 +1 -5.42711587 +1
C 6.32285050 +1 -2.19153787 +1 -5.42552241 +1
C 2.07913055 +1 -1.93399840 +1 -6.04298527 +1
C 2.08093566 +1 -1.93484513 +1 -4.82253734 +1
C 5.41639706 +1 -1.37428651 +1 -5.42555400 +1
Mg 0.53211963 +1 -7.68040985 +1 -5.43311002 +1
Mg 0.29732992 +1 -3.89944611 +1 -5.42754584 +1
C 2.76858872 +1 -6.12648589 +1 -5.42655290 +1
C -1.48763841 +1 -5.86100406 +1 -6.04368552 +1
C -1.48579826 +1 -5.86102853 +1 -4.82326323 +1
C 1.85912924 +1 -5.31261534 +1 -5.42638759 +1
Mg 6.10715532 +1 -5.56639073 +1 -2.71526468 +1
Mg 5.86976968 +1 -1.78301257 +1 -2.70670963 +1
C 8.33979836 +1 -4.01183495 +1 -2.71328095 +1
C 4.09858576 +1 -3.75469674 +1 -3.32620548 +1
C 4.09700896 +1 -3.75397034 +1 -2.10569534 +1
C 7.43301801 +1 -3.19486229 +1 -2.71058428 +1
Mg 2.54357971 +1 -9.49665049 +1 -2.71584634 +1
Mg 2.31468817 +1 -5.71907579 +1 -2.70773557 +1
C 4.78525619 +1 -7.94777290 +1 -2.71388589 +1
C 0.53079383 +1 -7.68182120 +1 -3.32695390 +1
C 0.52931348 +1 -7.68119547 +1 -2.10645103 +1
C 3.87589169 +1 -7.13367089 +1 -2.71197885 +1
Mg 8.12420690 +1 -7.38755112 +1 0.00018412 +1
Mg 7.88645876 +1 -3.60406992 +1 0.00161110 +1
C 10.35655069 +1 -5.83231770 +1 0.00142487 +1
C 6.11060724 +1 -5.57158363 +1 -0.60972066 +1
C 6.11000683 +1 -5.57219989 +1 0.61066137 +1
C 9.44960801 +1 -5.01559055 +1 0.00174636 +1
Mg 4.56128690 +1 -11.31785508 +1 -0.00028704 +1
Mg 4.33160603 +1 -7.54065381 +1 0.00054480 +1
C 6.80186107 +1 -9.76870361 +1 0.00066284 +1
C 2.54310953 +1 -9.49925832 +1 -0.61019297 +1
C 2.54271376 +1 -9.49957966 +1 0.61018120 +1
C 5.89268338 +1 -8.95449360 +1 0.00121689 +1
Tv -7.11405381 +1 -7.87036679 +1 -0.00350959 +1
Tv 6.05001626 +1 -5.46269411 +1 8.14941187 +1
Tv 6.05353525 +1 -5.45739105 +1 -8.15253213 +1