SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:15:44 2021
No. of days remaining = 365
Empirical Formula: Pd32 F64 = 96 atoms
MERS=(2,2,2) UHF MS=32 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Palladium(ii) fluoride (PdF2)
h=-118.3 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3651.58455 KCAL/MOL = -15278.22974 KJ/MOL
H.o.F. per unit cell = -114.11202 KCAL, for 32 unit cells, unit cell = Pd1 F2
TOTAL ENERGY = -46716.28638 EV
ELECTRONIC ENERGY = -246565886.76389 EV
CORE-CORE REPULSION = 246519170.47751 EV
VOLUME OF UNIT CELL = 109.156 CUBIC ANGSTROMS
DENSITY = 8.787 GRAMS/CC
A = 4.727 ANGSTROMS
B = 4.863 ANGSTROMS
C = 4.750 ANGSTROMS
ALPHA = 88.581 DEGREES
BETA = 90.057 DEGREES
GAMMA = 89.751 DEGREES
VOLUME OF CLUSTER = 873.25000 ANGSTROMS**3 = 525.883 CM**3/MOLE
GRADIENT NORM = 35.79552 = 3.65336 PER ATOM
(SZ) = 32.000000
(S**2) = 1059.538772
NO. OF ALPHA ELECTRONS = 416
NO. OF BETA ELECTRONS = 352
IONIZATION POTENTIAL = 4.267979 EV
ALPHA SOMO LUMO (EV) = -4.268 0.677
BETA SOMO LUMO (EV) = -4.719 -0.080
MOLECULAR WEIGHT = 4620.6976
Pressure required to constrain translation vectors
Tv( 97) Pressure: 1.39 GPa
Tv( 98) Pressure: 1.19 GPa
Tv( 99) Pressure: 1.93 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 38 MINUTES AND 16.824 SECONDS
COMPUTATION TIME = 37 MINUTES AND 46.750 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) UHF MS=32 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Palladium(ii) fluoride (PdF2)
h=-118.3 hr=guess
Pd 0.19158853 +1 -0.03622238 +1 0.14323457 +1
Pd -1.81488185 +1 0.09121130 +1 -2.62833723 +1
Pd -2.77215460 +1 -1.70297650 +1 0.04658712 +1
Pd -2.72558437 +1 1.78116998 +1 0.08059725 +1
F -4.09753614 +1 0.15304139 +1 -3.50201527 +1
F -2.15430190 +1 0.32472875 +1 1.54981197 +1
F -1.74942984 +1 0.10402608 +1 -0.48959044 +1
F 1.30487436 +1 -1.64441361 +1 -0.61440938 +1
F -3.65774031 +1 0.24924274 +1 -1.49612515 +1
F -1.10417376 +1 -1.32516180 +1 0.91924863 +1
F 0.18262793 +1 3.36712795 +1 -2.13413547 +1
F -2.82933109 +1 -1.69229611 +1 -1.97556004 +1
Pd 2.15318852 +1 3.32543279 +1 2.83168200 +1
Pd 0.18261893 +1 3.38030950 +1 0.02872805 +1
Pd -0.78938871 +1 1.72661838 +1 2.85861362 +1
Pd -0.81258601 +1 5.05700297 +1 2.64330274 +1
F -1.59938442 +1 3.49716484 +1 1.17464441 +1
F -0.65676405 +1 5.04234868 +1 4.58959625 +1
F 0.18622814 +1 3.42060629 +1 2.16555308 +1
F 3.30246251 +1 1.76228778 +1 2.12141988 +1
F -1.44834671 +1 3.42302812 +1 3.50314202 +1
F 0.48424964 +1 3.19718944 +1 4.13760230 +1
F 1.89692023 +1 6.79594931 +1 0.76019431 +1
F -0.84386823 +1 1.61775138 +1 0.78186865 +1
Pd 2.22105468 +1 -3.37839869 +1 2.83810355 +1
Pd 0.14165354 +1 -3.38592038 +1 0.13511587 +1
Pd -0.63010035 +1 -5.08176855 +1 2.94688805 +1
Pd -0.78429770 +1 -1.65282202 +1 2.86619006 +1
F -1.70642299 +1 -3.30599413 +1 1.46608851 +1
F -0.46062842 +1 -2.01652554 +1 4.80408843 +1
F 0.15816632 +1 -3.33926323 +1 2.21107998 +1
F 3.27121940 +1 -4.99203597 +1 2.17852608 +1
F -1.39352824 +1 -3.38015587 +1 3.56249367 +1
F 0.62708989 +1 -3.62639636 +1 4.16824456 +1
F 2.12302730 +1 -0.15030778 +1 0.61926438 +1
F -0.78578131 +1 -5.13359271 +1 0.93215254 +1
Pd 4.13382324 +1 0.00214064 +1 5.53450036 +1
Pd 2.25573604 +1 -0.03505794 +1 2.80328059 +1
Pd 1.23961325 +1 -1.75495430 +1 5.58824669 +1
Pd 1.13196981 +1 1.59522398 +1 5.59557746 +1
F -0.20714059 +1 0.06381455 +1 2.12263759 +1
F 1.78344619 +1 -0.03147615 +1 6.97313013 +1
F 2.16861790 +1 -0.06611530 +1 4.93623325 +1
F 5.22945525 +1 -1.62617184 +1 4.93123848 +1
F 0.06945346 +1 -0.05557329 +1 4.39437748 +1
F 2.97369224 +1 -1.48545847 +1 6.28256810 +1
F 4.20192701 +1 3.29627179 +1 3.56146503 +1
F 1.12919808 +1 -1.77147819 +1 3.58524019 +1
Pd 4.06473125 +1 -0.00716598 +1 -2.65818800 +1
Pd 2.12459898 +1 -0.08355778 +1 -5.44645007 +1
Pd 1.19496265 +1 -1.70235919 +1 -2.63349577 +1
Pd 1.06881302 +1 1.63391946 +1 -2.62274360 +1
F -0.00509370 +1 -0.01344025 +1 -3.76332063 +1
F 1.40060233 +1 1.38313865 +1 -0.66597519 +1
F 2.06929875 +1 0.02464366 +1 -3.32437906 +1
F 5.11368361 +1 -1.73335259 +1 -3.36300634 +1
F 0.56633495 +1 -0.07391636 +1 -1.80634027 +1
F 2.51630726 +1 -0.22355152 +1 -1.39996767 +1
F 4.02581213 +1 3.28523412 +1 -4.82419019 +1
F 0.99366335 +1 -1.68790692 +1 -4.65249749 +1
Pd 5.94608883 +1 3.45002468 +1 0.00552909 +1
Pd 3.88376427 +1 3.47052620 +1 -2.43226874 +1
Pd 3.14479422 +1 1.68915196 +1 0.10539180 +1
Pd 3.00936922 +1 5.19075373 +1 0.18599017 +1
F 1.83816528 +1 3.30851127 +1 -3.30510741 +1
F 3.74831778 +1 3.57828779 +1 1.50516885 +1
F 5.09132312 +1 4.72430758 +1 -1.26582541 +1
F 6.92138282 +1 1.71753768 +1 -0.52467811 +1
F 2.03735423 +1 3.28185408 +1 -1.22049246 +1
F 4.93194405 +1 1.87081495 +1 0.89669145 +1
F 6.04012162 +1 6.54029136 +1 -2.08431610 +1
F 2.98144713 +1 1.70721895 +1 -1.95298593 +1
Pd 6.16205555 +1 -3.52226044 +1 0.20419007 +1
Pd 4.14023107 +1 -3.42081679 +1 -2.60932607 +1
Pd 3.20895502 +1 -5.06487952 +1 0.16359221 +1
Pd 3.20166044 +1 -1.71957542 +1 0.08324810 +1
F 1.85599541 +1 -3.33556953 +1 -3.50893341 +1
F 3.88232037 +1 -3.23378137 +1 1.50147701 +1
F 4.30896298 +1 -3.30901558 +1 -0.57527901 +1
F 7.25581375 +1 -5.11764366 +1 -0.38985673 +1
F 2.34854592 +1 -3.41489357 +1 -1.48151580 +1
F 4.94271419 +1 -4.96210486 +1 1.01311907 +1
F 6.03534514 +1 -0.07910352 +1 -1.99072546 +1
F 3.18408921 +1 -5.15315264 +1 -1.90701020 +1
Pd 8.08245137 +1 -0.18577738 +1 2.94545367 +1
Pd 6.04015784 +1 -0.07020759 +1 0.13730756 +1
Pd 5.12049378 +1 -1.78625317 +1 2.84930935 +1
Pd 5.17850208 +1 1.62425492 +1 2.82667830 +1
F 4.23689367 +1 0.01457291 +1 1.47344144 +1
F 5.39203136 +1 1.47279767 +1 4.74386421 +1
F 6.09974942 +1 -0.10829470 +1 2.33529704 +1
F 9.09631774 +1 -1.95758303 +1 2.24328325 +1
F 4.50148534 +1 -0.11683984 +1 3.60190512 +1
F 6.47756936 +1 -0.20634074 +1 4.29907466 +1
F 7.89408050 +1 3.05745430 +1 0.85933514 +1
F 5.10826762 +1 -1.87469182 +1 0.75054087 +1
Tv 3.87833820 +1 6.67588309 +1 5.45564274 +1
Tv 4.07630959 +1 -6.85599462 +1 5.56481295 +1
Tv 7.79584488 +1 -0.10544736 +1 -5.42924237 +1