SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:19:31 2021
No. of days remaining = 365
Empirical Formula: Ag108 = 108 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver (Ag) (ICSD 64706)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 760.91747 KCAL/MOL = 3183.67870 KJ/MOL
H.o.F. per unit cell = 7.04553 KCAL, for 108 unit cells, unit cell = Ag1
TOTAL ENERGY = -58787.31098 EV
ELECTRONIC ENERGY = -151193788.67560 EV
CORE-CORE REPULSION = 151135001.36462 EV
VOLUME OF UNIT CELL = 161.820 CUBIC ANGSTROMS
DENSITY = 4.428 GRAMS/CC
A = 5.524 ANGSTROMS
B = 5.578 ANGSTROMS
C = 5.353 ANGSTROMS
ALPHA = 97.554 DEGREES
BETA = 96.653 DEGREES
GAMMA = 84.318 DEGREES
VOLUME OF CLUSTER = 4369.14540 ANGSTROMS**3 = 2631.159 CM**3/MOLE
GRADIENT NORM = 4.55652 = 0.43845 PER ATOM
NO. OF FILLED LEVELS = 594
IONIZATION POTENTIAL = 5.436661 EV
HOMO LUMO ENERGIES (EV) = -5.437 1.477
MOLECULAR WEIGHT = 11649.7440
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.00 GPa
Tv( 110) Pressure: -0.00 GPa
Tv( 111) Pressure: 0.02 GPa
SCF CALCULATIONS = 90
WALL-CLOCK TIME = 3 HOURS 1 MINUTE AND 58.664 SECONDS
COMPUTATION TIME = 2 HOURS 58 MINUTES AND 24.189 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver (Ag) (ICSD 64706)
h=0 hr=element
Ag -0.50953200 +1 -0.14318491 +1 3.69843896 +1
Ag -4.01949857 +1 0.59922837 +1 -1.43930637 +1
Ag -3.96248745 +1 -4.42773354 +1 -2.21951717 +1
Ag -3.12521972 +1 -2.26491210 +1 7.50580681 +1
Ag 1.37540425 +1 -2.47493316 +1 -3.64559056 +1
Ag -1.25226475 +1 -2.14901558 +1 -3.76144185 +1
Ag 0.78489321 +1 -6.39616654 +1 -4.06121658 +1
Ag 0.39330423 +1 -2.73171313 +1 -1.25130521 +1
Ag 6.02323553 +1 -3.61734516 +1 -4.00980908 +1
Ag 1.44288047 +1 -4.18750976 +1 -7.36783839 +1
Ag 4.27271888 +1 -7.38607560 +1 -3.13297641 +1
Ag 4.09254747 +1 -5.66384919 +1 -1.31038038 +1
Ag 0.54017900 +1 2.89860614 +1 -3.81405908 +1
Ag -3.68304118 +1 3.20568618 +1 -1.79904851 +1
Ag -1.61628212 +1 1.85149197 +1 -2.44974950 +1
Ag -3.59258794 +1 3.26340726 +1 2.62099662 +1
Ag 3.61294496 +1 2.70538660 +1 -5.04042051 +1
Ag 0.31918659 +1 0.83644975 +1 -7.14133387 +1
Ag 0.71061734 +1 -1.71022010 +1 -7.28207756 +1
Ag 0.83456280 +1 0.56537882 +1 -3.01488671 +1
Ag 8.22933660 +1 -0.83878237 +1 -7.24668189 +1
Ag 3.92881008 +1 0.07427164 +1 -7.92717656 +1
Ag 4.40203698 +1 -2.14842756 +1 -7.30035485 +1
Ag 4.25432068 +1 0.13140978 +1 -4.40550696 +1
Ag -2.42360540 +1 7.70861491 +1 -3.46697610 +1
Ag -4.62070092 +1 8.67528907 +1 -4.33520595 +1
Ag -1.23820062 +1 4.41916257 +1 -7.16253546 +1
Ag -4.35471134 +1 6.10170422 +1 -0.14830683 +1
Ag 0.66376359 +1 4.32353358 +1 -9.66487821 +1
Ag 0.56461087 +1 6.28047535 +1 -7.86444600 +1
Ag -0.11757715 +1 1.79032206 +1 -10.93313789 +1
Ag 2.04396043 +1 3.99071474 +1 -6.70824810 +1
Ag 4.94406183 +1 4.33874080 +1 -11.52460012 +1
Ag 1.22299876 +1 3.72638136 +1 -12.06609816 +1
Ag 4.94495175 +1 -0.40960843 +1 -12.06321646 +1
Ag 5.89622476 +1 2.15121158 +1 -10.51503902 +1
Ag 3.48292360 +1 1.11221659 +1 3.69624270 +1
Ag -0.45755625 +1 2.14865138 +1 4.89084164 +1
Ag 0.07575745 +1 -3.13732281 +1 1.24915443 +1
Ag -0.63712934 +1 -0.76607112 +1 7.70695745 +1
Ag 7.04278227 +1 -0.52739655 +1 -0.01398112 +1
Ag 3.36663481 +1 -0.82028032 +1 1.94761345 +1
Ag 2.43847411 +1 -3.98748083 +1 0.45798655 +1
Ag 6.33615226 +1 -1.00004591 +1 5.40687287 +1
Ag 12.52573471 +1 -1.98536471 +1 -0.42769581 +1
Ag 6.68843269 +1 -1.97443277 +1 -2.10715410 +1
Ag 8.34815354 +1 -6.59374551 +1 -1.52444065 +1
Ag 4.94684658 +1 -4.18390526 +1 0.67527084 +1
Ag 0.78297431 +1 3.29816168 +1 0.06722380 +1
Ag -1.40888706 +1 3.93374903 +1 1.30292804 +1
Ag 0.18386932 +1 1.71929568 +1 2.07928957 +1
Ag -0.21855379 +1 4.22198197 +1 6.36690784 +1
Ag 6.64014000 +1 4.33013343 +1 -3.73990054 +1
Ag 4.42456844 +1 3.54516695 +1 -0.55375522 +1
Ag 4.35493516 +1 1.57129932 +1 -2.32024388 +1
Ag 3.83553423 +1 1.39097783 +1 0.75517462 +1
Ag 9.21939337 +1 1.29224221 +1 -4.37075157 +1
Ag 6.99698047 +1 1.42887914 +1 -6.73619479 +1
Ag 8.55472854 +1 -3.18933283 +1 -3.95552740 +1
Ag 8.29032448 +1 0.44920613 +1 -2.10757746 +1
Ag 1.67690595 +1 11.56634712 +1 -4.18858830 +1
Ag -1.34812237 +1 9.69157671 +1 -0.04922426 +1
Ag -1.04253405 +1 5.89770996 +1 -2.18962334 +1
Ag 0.64359246 +1 9.45820690 +1 1.59100651 +1
Ag 2.45002949 +1 7.96330108 +1 -5.31430081 +1
Ag 0.43705242 +1 7.00088287 +1 -3.95407135 +1
Ag 3.05507783 +1 5.40780261 +1 -4.69491995 +1
Ag 3.40535247 +1 8.37922548 +1 -2.25013544 +1
Ag 8.06394999 +1 6.20969965 +1 -8.24956602 +1
Ag 6.30479189 +1 4.44169919 +1 -9.24208541 +1
Ag 9.14085350 +1 1.91226828 +1 -8.19564844 +1
Ag 6.97325134 +1 5.12853356 +1 -6.25068599 +1
Ag 6.90813630 +1 4.61518667 +1 5.83672768 +1
Ag 3.10975760 +1 3.84186601 +1 4.35572811 +1
Ag 3.89483974 +1 2.05254747 +1 6.07061019 +1
Ag 4.64622013 +1 1.09362386 +1 9.64101972 +1
Ag 9.36923565 +1 2.20274369 +1 2.67128975 +1
Ag 7.14615046 +1 0.85019635 +1 3.78195568 +1
Ag 8.70760919 +1 -2.59905171 +1 2.83978789 +1
Ag 8.73908399 +1 -0.24503527 +1 5.97391817 +1
Ag 16.26391168 +1 -1.99907560 +1 -1.21144705 +1
Ag 10.92882656 +1 -2.53832528 +1 1.58339340 +1
Ag 12.91775560 +1 -4.35751854 +1 0.32794651 +1
Ag 10.62056526 +1 -1.47758783 +1 4.21626210 +1
Ag 7.10093743 +1 8.55115523 +1 2.91293624 +1
Ag 2.94349389 +1 9.70709729 +1 2.73425522 +1
Ag 1.99284037 +1 5.61824403 +1 2.83130532 +1
Ag 3.00380018 +1 6.71870172 +1 4.93015876 +1
Ag 9.66182159 +1 5.45299657 +1 -0.57527287 +1
Ag 5.65883143 +1 6.70803721 +1 1.94604295 +1
Ag 6.94642436 +1 2.73973196 +1 2.00984234 +1
Ag 8.85984364 +1 5.65020983 +1 4.45361849 +1
Ag 14.98561700 +1 2.19346383 +1 -3.97209335 +1
Ag 10.44076572 +1 2.31067699 +1 -2.32557000 +1
Ag 15.31210364 +1 -0.08953409 +1 -2.75365001 +1
Ag 11.71752550 +1 2.86537152 +1 -0.11291626 +1
Ag 7.62743971 +1 10.99574794 +1 -0.90229846 +1
Ag 1.90585629 +1 12.32913462 +1 -1.76827512 +1
Ag 3.23204205 +1 9.04621594 +1 0.20723465 +1
Ag 7.63125398 +1 9.87116446 +1 5.13658367 +1
Ag 8.00995165 +1 9.31988041 +1 -2.82647656 +1
Ag 5.50717344 +1 9.63053001 +1 -1.35705853 +1
Ag 7.83937620 +1 6.61207763 +1 -3.84984480 +1
Ag 7.91366292 +1 6.90875956 +1 0.59922596 +1
Ag 13.95906978 +1 6.11703844 +1 -9.59602779 +1
Ag 9.62753711 +1 8.32535240 +1 -4.54024812 +1
Ag 13.91837576 +1 5.78818966 +1 -3.71153104 +1
Ag 12.69825377 +1 4.32347623 +1 -2.01083097 +1
Tv 11.20664199 +1 -6.56056962 +1 -10.29782245 +1
Tv -0.00822032 +1 12.77143279 +1 -10.81169746 +1
Tv 10.48795844 +1 6.13107743 +1 10.50173193 +1