SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:34:00 2021
No. of days remaining = 364
Empirical Formula: C24 O48 Ag24 = 96 atoms
MERS=(2,1,3) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena((mu-6-Oxalato)-di-silver) (AGOXAL)
h=-160.9 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1824.80984 KCAL/MOL = -7635.00438 KJ/MOL
H.o.F. per unit cell = -152.06749 KCAL, for 12 unit cells, unit cell = C2 O4 Ag2
TOTAL ENERGY = -30192.78789 EV
ELECTRONIC ENERGY = -23052021.27458 EV
CORE-CORE REPULSION = 23021828.48668 EV
VOLUME OF UNIT CELL = 1389.722 CUBIC ANGSTROMS
DENSITY = 0.726 GRAMS/CC
A = 6.923 ANGSTROMS
B = 21.473 ANGSTROMS
C = 9.459 ANGSTROMS
ALPHA = 98.634 DEGREES
BETA = 91.244 DEGREES
GAMMA = 88.787 DEGREES
VOLUME OF CLUSTER = 8338.33376 ANGSTROMS**3 = 5021.459 CM**3/MOLE
GRADIENT NORM = 4.73741 = 0.48351 PER ATOM
NO. OF FILLED LEVELS = 324
IONIZATION POTENTIAL = 6.483944 EV
HOMO LUMO ENERGIES (EV) = -6.484 -1.168
MOLECULAR WEIGHT = 3645.0672
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.00 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: 0.03 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 58.883 SECONDS
COMPUTATION TIME = 1 MINUTE AND 56.739 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,3) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena((mu-6-Oxalato)-di-silver) (AGOXAL)
h=-160.9 hr=dean
Ag 2.63056172 +1 3.15804871 +1 -3.18867846 +1
C -0.23386508 +1 1.99334594 +1 -6.26990107 +1
O -1.27181578 +1 2.70574713 +1 -6.25778721 +1
O -0.22420325 +1 0.81629296 +1 -6.67143263 +1
C 0.99525796 +1 2.69020823 +1 -5.64738329 +1
O 1.64417107 +1 3.46247043 +1 -6.38668077 +1
O 1.16941875 +1 2.47982624 +1 -4.42478194 +1
Ag 2.90572959 +1 5.04865283 +1 -6.06479865 +1
O 2.73654886 +1 2.35255360 +1 -9.01455559 +1
O 5.38579627 +1 1.92938031 +1 -7.47162563 +1
Ag -10.41299929 +1 11.76325339 +1 4.72929927 +1
Ag 1.20944539 +1 -0.41014341 +1 -7.63821728 +1
O 4.40102429 +1 3.67585607 +1 -6.66860304 +1
O 2.49980186 +1 1.09044898 +1 -7.16575527 +1
C 3.04299612 +1 1.97656831 +1 -7.86992899 +1
C 4.32653244 +1 2.57697327 +1 -7.28189086 +1
Ag 8.31809198 +1 4.26520494 +1 0.54767077 +1
C 5.44035488 +1 3.21349399 +1 -2.57567149 +1
O 4.41076922 +1 3.93379269 +1 -2.46759104 +1
O 5.41299329 +1 2.07581888 +1 -3.07585449 +1
C 6.69710273 +1 3.85879039 +1 -1.95208341 +1
O 7.33345083 +1 4.65503911 +1 -2.67570941 +1
O 6.89833690 +1 3.58683837 +1 -0.74730511 +1
Ag 8.65483160 +1 6.19247351 +1 -2.35251440 +1
O 8.44550852 +1 3.57753884 +1 -5.28506304 +1
O 11.07713920 +1 3.03265927 +1 -3.74054434 +1
Ag -4.77832898 +1 13.13457559 +1 8.48793895 +1
Ag 6.83741346 +1 0.80253660 +1 -3.98992876 +1
O 10.11734523 +1 4.74511141 +1 -2.84290741 +1
O 8.15716279 +1 2.26538647 +1 -3.47794820 +1
C 8.73340675 +1 3.15279974 +1 -4.15355377 +1
C 10.02788614 +1 3.69003525 +1 -3.52911545 +1
Ag -1.15381432 +1 -1.17854827 +1 1.89823533 +1
C -4.11635369 +1 -2.55458433 +1 -1.20578472 +1
O -5.23530404 +1 -2.27819051 +1 -0.74850493 +1
O -4.03860001 +1 -3.06543695 +1 -2.37326717 +1
C -2.79226692 +1 -2.35251967 +1 -0.46093535 +1
O -1.82448845 +1 -3.09176268 +1 -0.84809027 +1
O -2.70714758 +1 -1.53158905 +1 0.46233600 +1
Ag 0.65317880 +1 -2.76795998 +1 -0.93698386 +1
O 0.93675130 +1 -6.25702079 +1 -3.87034587 +1
O 3.37164665 +1 -5.39865539 +1 -2.68753886 +1
Ag -12.02850485 +1 3.00341840 +1 9.75190570 +1
Ag -2.03173723 +1 -3.95670081 +1 -2.94187648 +1
O 2.02507209 +1 -4.83988837 +1 -0.97395430 +1
O 0.08752044 +1 -4.51189503 +1 -2.74663112 +1
C 0.98109562 +1 -5.34499134 +1 -3.03219042 +1
C 2.27610616 +1 -5.20185747 +1 -2.16119912 +1
Ag 4.96739205 +1 -0.69231562 +1 5.00593526 +1
C 1.73997870 +1 -2.22640175 +1 2.10623288 +1
O 0.89333014 +1 -1.38058256 +1 2.43441466 +1
O 1.48758915 +1 -3.18608740 +1 1.30428850 +1
C 3.20338270 +1 -2.09695344 +1 2.62771472 +1
O 4.02590194 +1 -2.83198377 +1 2.02091998 +1
O 3.43387916 +1 -1.30507773 +1 3.54374552 +1
Ag 6.13998641 +1 -2.44993605 +1 1.31331284 +1
O 7.35221892 +1 -5.75113473 +1 -0.97390354 +1
O 9.52435722 +1 -4.93549892 +1 0.74000643 +1
Ag -6.18430936 +1 4.58429547 +1 13.06393217 +1
Ag 2.92754739 +1 -4.80995074 +1 1.01330905 +1
O 8.07307275 +1 -3.55103211 +1 1.66546920 +1
O 6.39119397 +1 -3.89338215 +1 -0.42007841 +1
C 7.35032469 +1 -4.72513400 +1 -0.26964620 +1
C 8.40075971 +1 -4.38551739 +1 0.78881325 +1
Ag -2.62228144 +1 -9.42904180 +1 3.56109452 +1
C -2.23047787 +1 -6.61790221 +1 2.18008457 +1
O -1.06399370 +1 -6.13303398 +1 2.00902099 +1
O -3.11396339 +1 -6.57342044 +1 1.32716896 +1
C -2.48382484 +1 -7.31257619 +1 3.51887209 +1
O -0.21869130 +1 -5.54192546 +1 -0.30657190 +1
O -2.63461812 +1 -6.63425690 +1 4.49917549 +1
Ag -0.46130379 +1 -4.71104526 +1 0.39481478 +1
O 0.62389583 +1 -15.03398407 +1 -0.24535626 +1
O 4.97530237 +1 -12.68870945 +1 -0.03419336 +1
Ag -12.60836798 +1 -5.63863380 +1 13.46183569 +1
Ag -0.92575093 +1 -12.75798783 +1 -1.60487185 +1
O 1.86456320 +1 -13.87287212 +1 2.42431671 +1
O 0.70166862 +1 -12.83678128 +1 -0.29089881 +1
C 1.07522588 +1 -13.94730937 +1 0.21148217 +1
C 2.20873199 +1 -13.94719473 +1 1.24853741 +1
Ag 9.51074556 +1 -11.65339362 +1 3.67213570 +1
C -0.37460923 +1 -4.79849931 +1 3.82823858 +1
O -0.11894026 +1 -5.46637612 +1 4.72058878 +1
O -0.75515703 +1 -3.92906420 +1 1.12985563 +1
C -1.27154353 +1 -6.72814212 +1 6.55151382 +1
O -1.64847498 +1 -5.71118778 +1 6.98679777 +1
O -0.86577496 +1 -7.77490445 +1 6.21987161 +1
Ag 7.99023679 +1 -11.71226447 +1 5.84545818 +1
O 5.29948374 +1 -14.88568648 +1 0.03751636 +1
O 6.78267974 +1 -13.41648626 +1 1.78296271 +1
Ag -6.50141128 +1 -3.96301076 +1 15.15292414 +1
Ag 3.65240274 +1 -14.12753878 +1 3.56547749 +1
O 7.56248856 +1 -12.76816228 +1 3.76093154 +1
O 6.26517329 +1 -15.42331624 +1 4.21879003 +1
C 5.79794378 +1 -14.44587738 +1 3.69349804 +1
C 6.80879290 +1 -13.47670736 +1 3.03081510 +1
Tv 11.33674807 +1 2.39649850 +1 7.57949551 +1
Tv -11.64059379 +1 9.82337865 +1 15.13543213 +1
Tv -1.73110971 +1 -26.55412052 +1 9.85938786 +1