SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:03:48 2021
No. of days remaining = 365
Empirical Formula: Pd108 = 108 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Palladium (Pd) (ICSD 648680) fcc
H=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 449.41812 KCAL/MOL = 1880.36542 KJ/MOL
H.o.F. per unit cell = 4.16128 KCAL, for 108 unit cells, unit cell = Pd1
TOTAL ENERGY = -57002.35006 EV
ELECTRONIC ENERGY = -265188400.34523 EV
CORE-CORE REPULSION = 265131397.99517 EV
VOLUME OF UNIT CELL = 82.298 CUBIC ANGSTROMS
DENSITY = 8.587 GRAMS/CC
A = 4.414 ANGSTROMS
B = 4.304 ANGSTROMS
C = 4.331 ANGSTROMS
ALPHA = 90.073 DEGREES
BETA = 90.124 DEGREES
GAMMA = 90.167 DEGREES
VOLUME OF CLUSTER = 2222.04141 ANGSTROMS**3 = 1338.144 CM**3/MOLE
GRADIENT NORM = 4.57000 = 0.43975 PER ATOM
NO. OF FILLED LEVELS = 540
IONIZATION POTENTIAL = 7.240729 EV
HOMO LUMO ENERGIES (EV) = -7.241 -0.680
MOLECULAR WEIGHT = 11491.2000
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.01 GPa
Tv( 110) Pressure: -0.05 GPa
Tv( 111) Pressure: 0.05 GPa
SCF CALCULATIONS = 90
WALL-CLOCK TIME = 5 HOURS 38 MINUTES AND 3.023 SECONDS
COMPUTATION TIME = 5 HOURS 32 MINUTES AND 7.145 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Palladium (Pd) (ICSD 648680) fcc
H=0 hr=element
Pd 0.43723488 +1 -0.55834248 +1 -0.17660125 +1
Pd -2.65809711 +1 0.01079373 +1 0.16114899 +1
Pd -1.71740837 +1 -3.40383331 +1 -0.64974672 +1
Pd -2.06436380 +1 -1.37892291 +1 -2.60537572 +1
Pd 2.71014301 +1 1.09046920 +1 -1.87537016 +1
Pd -0.37122574 +1 1.05833162 +1 -2.58622281 +1
Pd 1.21287361 +1 -2.15854201 +1 -2.57307873 +1
Pd 0.83978056 +1 0.50674002 +1 -4.32524172 +1
Pd 5.37562022 +1 2.89505471 +1 -6.00679616 +1
Pd 2.57148629 +1 2.84169398 +1 -5.11837524 +1
Pd 4.00867622 +1 0.23783452 +1 -4.57817676 +1
Pd 4.53359839 +1 3.08390528 +1 -8.01724733 +1
Pd 0.85362727 +1 -1.73674758 +1 2.81683175 +1
Pd -1.04405966 +1 -2.59583844 +1 2.22516353 +1
Pd 0.94390894 +1 -5.20432956 +1 3.02281758 +1
Pd 1.09601199 +1 -3.83454084 +1 0.24761685 +1
Pd 5.58201874 +1 -0.10463770 +1 -0.85282071 +1
Pd 2.54108614 +1 -0.86343270 +1 0.33923044 +1
Pd 4.46332490 +1 -2.90661106 +1 0.06144775 +1
Pd 4.27675840 +1 -1.28911174 +1 -3.03597312 +1
Pd 8.60992455 +1 1.96890063 +1 -2.46189165 +1
Pd 5.71679628 +1 2.03040713 +1 -3.02499459 +1
Pd 7.35027583 +1 -0.67294641 +1 -3.42441130 +1
Pd 7.10421201 +1 0.23106304 +1 -5.39106376 +1
Pd 5.40248127 +1 -4.35620924 +1 4.69477617 +1
Pd 2.40444519 +1 -3.26314617 +1 4.79374068 +1
Pd 3.84635483 +1 -5.82180095 +1 5.19129500 +1
Pd 3.77652389 +1 -3.63145396 +1 2.01060378 +1
Pd 8.27164356 +1 -2.18753329 +1 2.01571657 +1
Pd 5.25313223 +1 -0.77391620 +1 2.35289817 +1
Pd 6.86440736 +1 -3.83029154 +1 2.17226796 +1
Pd 7.38001863 +1 -2.92098460 +1 -1.16370610 +1
Pd 11.97735706 +1 0.26153827 +1 0.18073146 +1
Pd 7.59316704 +1 -0.01303228 +1 -0.07815835 +1
Pd 10.36618278 +1 -2.42319151 +1 -0.19613353 +1
Pd 10.01161607 +1 -1.05556586 +1 -1.88237572 +1
Pd -0.41564246 +1 3.22923180 +1 2.01935051 +1
Pd -3.55916572 +1 3.18023182 +1 2.57970128 +1
Pd -1.53333909 +1 0.60643415 +1 1.92730134 +1
Pd -2.26382569 +1 2.95411882 +1 -0.55215787 +1
Pd 2.51933018 +1 5.77280642 +1 -0.47830963 +1
Pd -0.64922895 +1 5.96772474 +1 0.05818464 +1
Pd 0.50567918 +1 2.83929780 +1 0.07006062 +1
Pd 1.39812423 +1 3.58549751 +1 -2.97773022 +1
Pd 6.17733644 +1 6.43771316 +1 -2.43964413 +1
Pd 3.22399058 +1 6.26835208 +1 -3.55391487 +1
Pd 4.41434401 +1 3.72040396 +1 -2.70630555 +1
Pd 4.66101347 +1 5.69479107 +1 -5.09106370 +1
Pd 3.04854100 +1 1.36440931 +1 4.37465085 +1
Pd -0.21936473 +1 2.26280108 +1 4.86463482 +1
Pd 0.81778133 +1 -0.41149939 +1 5.54775336 +1
Pd 1.81943933 +1 1.05907108 +1 2.61801728 +1
Pd 5.55612225 +1 3.68300088 +1 3.18851684 +1
Pd 2.66149932 +1 4.07802729 +1 2.26184304 +1
Pd 4.88923072 +1 1.31215146 +1 1.79065207 +1
Pd 3.30296954 +1 2.42964253 +1 -0.25129170 +1
Pd 8.78737183 +1 5.14126427 +1 -0.45217070 +1
Pd 5.48791447 +1 4.92476661 +1 0.21577005 +1
Pd 6.50680851 +1 3.08377843 +1 -0.21065400 +1
Pd 7.28294959 +1 4.75699628 +1 -3.25390751 +1
Pd 5.42159216 +1 0.13667834 +1 6.90995362 +1
Pd 2.96755265 +1 -1.06378166 +1 7.36427371 +1
Pd 4.16568850 +1 -2.94886763 +1 7.40265149 +1
Pd 3.74817511 +1 -1.56673689 +1 4.43564925 +1
Pd 9.34301595 +1 0.00292781 +1 4.80410623 +1
Pd 5.98996465 +1 1.20670693 +1 5.11186542 +1
Pd 7.00984088 +1 -1.72856951 +1 4.74267253 +1
Pd 7.74535097 +1 1.09823178 +1 2.80474966 +1
Pd 11.52131906 +1 3.09753219 +1 2.13044162 +1
Pd 8.44721840 +1 2.94141924 +1 1.92463410 +1
Pd 10.33522136 +1 0.17174453 +1 1.63929202 +1
Pd 9.76594352 +1 2.15277120 +1 -0.64156894 +1
Pd -0.82058952 +1 6.07719320 +1 5.15811268 +1
Pd -3.84238078 +1 6.84404673 +1 4.29949934 +1
Pd -2.71159777 +1 3.92743727 +1 4.44970339 +1
Pd -1.67577051 +1 5.92899185 +1 2.00262271 +1
Pd 2.21884747 +1 8.45626145 +1 2.06926677 +1
Pd -1.30101894 +1 8.81006762 +1 2.92589186 +1
Pd 1.32789441 +1 5.77194621 +1 2.56916311 +1
Pd 0.65416895 +1 8.63064067 +1 0.49631136 +1
Pd 5.30576600 +1 10.59269058 +1 -0.41898403 +1
Pd 3.20992228 +1 10.83684775 +1 0.18429395 +1
Pd 3.70780627 +1 7.63192464 +1 -0.74687444 +1
Pd 3.62710769 +1 9.26726269 +1 -2.63201020 +1
Pd 2.49353605 +1 5.05377983 +1 7.50924987 +1
Pd -0.70522712 +1 4.17580119 +1 7.73588161 +1
Pd 1.37170904 +1 1.90138817 +1 7.85229236 +1
Pd 1.19765346 +1 3.87182597 +1 5.07570761 +1
Pd 6.24948027 +1 6.75811544 +1 4.86602255 +1
Pd 2.80401703 +1 6.84798137 +1 5.04536901 +1
Pd 4.42861185 +1 4.17661457 +1 4.97785871 +1
Pd 4.46594175 +1 6.52810019 +1 2.44760385 +1
Pd 8.71463326 +1 7.69584810 +1 2.74591935 +1
Pd 5.52912109 +1 8.26925987 +1 1.76942476 +1
Pd 7.74945454 +1 5.79811188 +1 2.34898213 +1
Pd 7.26809292 +1 7.87960660 +1 -0.30587732 +1
Pd 4.60677532 +1 4.00089100 +1 9.93309863 +1
Pd 2.28129100 +1 3.53916664 +1 10.31129566 +1
Pd 4.36703807 +1 0.74771281 +1 9.86127765 +1
Pd 3.40460473 +1 2.27023634 +1 7.27446973 +1
Pd 9.00750402 +1 5.47653175 +1 7.79561350 +1
Pd 5.85532185 +1 5.02167424 +1 7.44985362 +1
Pd 6.41842463 +1 2.96793053 +1 7.70049009 +1
Pd 7.92756894 +1 3.72410253 +1 5.10843030 +1
Pd 11.86214980 +1 6.97039696 +1 4.75164189 +1
Pd 9.93212979 +1 6.03975489 +1 5.08028266 +1
Pd 9.90560987 +1 2.86814962 +1 4.86582106 +1
Pd 10.78930734 +1 5.13571680 +1 2.27883078 +1
Tv 9.29908359 +1 5.40485096 +1 -7.72670505 +1
Tv 9.16674416 +1 -5.33967699 +1 7.36168931 +1
Tv 0.07997613 +1 10.57898036 +1 7.54466655 +1