SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:14:53 2021
No. of days remaining = 363
Empirical Formula: O16 Pb16 = 32 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
PbO (Litharge)
h=-52.3 hr=CRC05
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1135.57885 KCAL/MOL = -4751.26190 KJ/MOL
H.o.F. per unit cell = -70.97368 KCAL, for 16 unit cells, unit cell = O1 Pb1
TOTAL ENERGY = -6220.12968 EV
ELECTRONIC ENERGY = -12254352.71387 EV
CORE-CORE REPULSION = 12248132.58419 EV
VOLUME OF UNIT CELL = 89.111 CUBIC ANGSTROMS
DENSITY = 8.318 GRAMS/CC
A = 3.715 ANGSTROMS
B = 6.458 ANGSTROMS
C = 3.714 ANGSTROMS
ALPHA = 90.144 DEGREES
BETA = 89.978 DEGREES
GAMMA = 90.122 DEGREES
VOLUME OF CLUSTER = 712.88871 ANGSTROMS**3 = 429.311 CM**3/MOLE
GRADIENT NORM = 4.72430 = 0.83515 PER ATOM
NO. OF FILLED LEVELS = 80
IONIZATION POTENTIAL = 7.392166 EV
HOMO LUMO ENERGIES (EV) = -7.392 1.206
MOLECULAR WEIGHT = 3571.1904
Pressure required to constrain translation vectors
Tv( 33) Pressure: 0.01 GPa
Tv( 34) Pressure: -0.14 GPa
Tv( 35) Pressure: 0.06 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 3.532 SECONDS
COMPUTATION TIME = 3.505 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
PbO (Litharge)
h=-52.3 hr=CRC05
Pb -0.04170388 +1 0.04904589 +1 0.67648265 +1
O -0.03584050 +1 -1.81164587 +1 -0.45199402 +1
O 1.82152142 +1 0.04289931 +1 -0.45198259 +1
Pb 1.82903939 +1 -1.82096179 +1 -1.57259814 +1
Pb -0.04413352 +1 3.76633800 +1 0.66318974 +1
Pb -3.75774444 +1 0.04986179 +1 0.65854856 +1
Pb -1.88779084 +1 -1.81851920 +1 -1.59268530 +1
Pb 1.82733149 +1 1.89745778 +1 -1.58798428 +1
O -0.03429029 +1 1.90216284 +1 -0.46074446 +1
O -3.74733576 +1 -1.81435580 +1 -0.46444666 +1
O -1.89142619 +1 3.75777743 +1 -0.48284253 +1
O -1.89354625 +1 0.04292629 +1 -0.46453653 +1
O 1.81992835 +1 3.75774186 +1 -0.45740763 +1
Pb -3.75457419 +1 3.76322025 +1 0.64438968 +1
Pb -1.88399625 +1 1.89512532 +1 -1.60725793 +1
O -3.74794395 +1 1.90242939 +1 -0.48432340 +1
Pb -0.08922827 +1 0.08626062 +1 -5.77754925 +1
O -0.08220068 +1 -1.77413632 +1 -6.90508459 +1
O 1.77340415 +1 0.07992391 +1 -6.90409720 +1
Pb 1.78054841 +1 -1.78197618 +1 -8.03051109 +1
Pb -0.08852844 +1 3.80241016 +1 -5.79298228 +1
Pb -3.80377018 +1 0.08507145 +1 -5.79770512 +1
Pb -1.93238454 +1 -1.78219767 +1 -8.04727153 +1
Pb 1.78194741 +1 1.93256068 +1 -8.04292449 +1
O -0.08163335 +1 1.93926834 +1 -6.91762149 +1
O -3.79544179 +1 -1.77651516 +1 -6.92594900 +1
O -1.93941550 +1 3.79606319 +1 -6.93465032 +1
O -1.94039231 +1 0.08088379 +1 -6.92140440 +1
O 1.77284027 +1 3.79526850 +1 -6.91925700 +1
Pb -3.80362451 +1 3.80297467 +1 -5.81150645 +1
Pb -1.93215246 +1 1.93370711 +1 -8.06109021 +1
O -3.79522432 +1 1.94015980 +1 -6.93498434 +1
Tv 0.00175176 +1 -7.43015484 +1 0.03117493 +1
Tv 0.03375544 +1 -0.02673838 +1 -12.91672839 +1
Tv 7.42782699 +1 -0.00100306 +1 0.03802779 +1