SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:49:38 2021
No. of days remaining = 365
Empirical Formula: P48 = 48 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus white (P)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -156.22448 KCAL/MOL = -653.64321 KJ/MOL
H.o.F. per unit cell = -3.25468 KCAL, for 48 unit cells, unit cell = P1
TOTAL ENERGY = -8444.44559 EV
ELECTRONIC ENERGY = -13177061.51697 EV
CORE-CORE REPULSION = 13168617.07139 EV
VOLUME OF UNIT CELL = 809.735 CUBIC ANGSTROMS
DENSITY = 1.524 GRAMS/CC
A = 5.948 ANGSTROMS
B = 11.749 ANGSTROMS
C = 12.220 ANGSTROMS
ALPHA = 92.408 DEGREES
BETA = 102.528 DEGREES
GAMMA = 102.663 DEGREES
VOLUME OF CLUSTER = 1619.46992 ANGSTROMS**3 = 975.267 CM**3/MOLE
GRADIENT NORM = 4.86389 = 0.70204 PER ATOM
NO. OF FILLED LEVELS = 120
IONIZATION POTENTIAL = 9.220806 EV
HOMO LUMO ENERGIES (EV) = -9.221 -1.734
MOLECULAR WEIGHT = 1486.7405
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.04 GPa
Tv( 50) Pressure: 0.06 GPa
Tv( 51) Pressure: 0.18 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 8 MINUTES AND 46.121 SECONDS
COMPUTATION TIME = 8 MINUTES AND 40.247 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus white (P)
h=0 hr=element
P 0.52242027 +1 0.29091470 +1 0.27304454 +1
P -2.43373640 +1 -5.08349462 +1 0.22291613 +1
P -2.90430223 +1 -3.14801476 +1 1.39485372 +1
P -1.63276794 +1 1.13234288 +1 0.17344063 +1
P -0.75551846 +1 -4.00473428 +1 1.50863670 +1
P -0.86071007 +1 0.19897600 +1 2.12532570 +1
P -1.51432163 +1 -3.08397675 +1 -0.45500913 +1
P -2.63625316 +1 4.87773271 +1 -2.01759695 +1
P -9.19947330 +1 -3.26703764 +1 -1.63382990 +1
P -0.47502024 +1 4.10021919 +1 -2.12928498 +1
P -1.90772244 +1 -6.98123915 +1 3.80458226 +1
P -3.11497667 +1 4.50464696 +1 2.28574162 +1
P -0.22098671 +1 -5.97991678 +1 5.10408405 +1
P -6.65818141 +1 -4.78006016 +1 1.05907688 +1
P 4.27448018 +1 1.93148122 +1 0.63128382 +1
P 1.63451936 +1 -2.05024658 +1 4.32615970 +1
P -4.02023096 +1 -0.82452501 +1 -2.64529710 +1
P -6.32343999 +1 2.77803290 +1 -2.76142465 +1
P -5.52874281 +1 -1.16276997 +1 -0.90432663 +1
P -5.56293531 +1 2.65602416 +1 -0.58090492 +1
P -6.27810895 +1 -1.04025727 +1 -3.08843983 +1
P 2.69231200 +1 0.01992169 +1 4.02685202 +1
P -5.08557769 +1 -2.89021403 +1 -2.34855616 +1
P 0.03967867 +1 2.21264235 +1 1.46462527 +1
P 1.45523820 +1 -1.09966603 +1 -5.42674799 +1
P -1.48961501 +1 -6.46260118 +1 -5.49460825 +1
P -1.97070208 +1 -4.53047901 +1 -4.31890689 +1
P -0.69711974 +1 -0.25015678 +1 -5.52789212 +1
P 0.18055849 +1 -5.38008352 +1 -4.20180412 +1
P 0.07206576 +1 -1.17856726 +1 -3.57299111 +1
P -0.57796665 +1 -4.45705928 +1 -6.16442851 +1
P -1.69578671 +1 3.49419131 +1 -7.72366060 +1
P -8.26137880 +1 -4.64026794 +1 -7.33975640 +1
P 0.46491746 +1 2.71399268 +1 -7.82644312 +1
P -0.96725275 +1 -8.34928519 +1 -1.89698010 +1
P -2.17410127 +1 3.10554940 +1 -3.41740781 +1
P 0.72414911 +1 -7.35160325 +1 -0.60168589 +1
P -5.72233664 +1 -6.17917842 +1 -4.65376362 +1
P 5.21996713 +1 0.52004340 +1 -5.07835672 +1
P 2.57638667 +1 -3.42857668 +1 -1.38090068 +1
P -3.07883376 +1 -2.20414746 +1 -8.35754506 +1
P -5.37634517 +1 1.39424930 +1 -8.46451884 +1
P -4.58407758 +1 -2.54250609 +1 -6.61393000 +1
P -4.62207823 +1 1.27254929 +1 -6.28197685 +1
P -5.33799413 +1 -2.42191648 +1 -8.79607121 +1
P 3.64002686 +1 -1.36109766 +1 -1.67910930 +1
P -4.14305419 +1 -4.27039687 +1 -8.05772126 +1
P 0.98168194 +1 0.82785356 +1 -4.24177365 +1
Tv 1.88561944 +1 -2.77983860 +1 -11.41162071 +1
Tv 9.45702476 +1 -4.48223549 +1 5.33921473 +1
Tv 4.36200490 +1 11.39317766 +1 0.70869922 +1