SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:03:38 2021
No. of days remaining = 365
Empirical Formula: P48 = 48 atoms
MERS=(3,1,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus, black(P)
h=-9.39 hr=allotrope
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3002.95811 KCAL/MOL = -12564.37674 KJ/MOL
H.o.F. per unit cell = -62.56163 KCAL, for 48 unit cells, unit cell = P1
TOTAL ENERGY = -8566.93796 EV
ELECTRONIC ENERGY = -19692859.68785 EV
CORE-CORE REPULSION = 19684292.74989 EV
VOLUME OF UNIT CELL = 175.927 CUBIC ANGSTROMS
DENSITY = 2.339 GRAMS/CC
A = 3.735 ANGSTROMS
B = 9.908 ANGSTROMS
C = 4.988 ANGSTROMS
ALPHA = 95.275 DEGREES
BETA = 106.732 DEGREES
GAMMA = 90.002 DEGREES
VOLUME OF CLUSTER = 1055.56198 ANGSTROMS**3 = 635.674 CM**3/MOLE
GRADIENT NORM = 18.15496 = 2.62044 PER ATOM
NO. OF FILLED LEVELS = 120
IONIZATION POTENTIAL = 5.298381 EV
HOMO LUMO ENERGIES (EV) = -5.298 -1.327
MOLECULAR WEIGHT = 1486.7405
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.97 GPa
Tv( 50) Pressure: -0.17 GPa
Tv( 51) Pressure: -0.11 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 23 MINUTES AND 18.020 SECONDS
COMPUTATION TIME = 23 MINUTES AND 1.738 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus, black(P)
h=-9.39 hr=allotrope
P 0.74914277 +1 0.62050279 +1 -0.17038266 +1
P -3.38173475 +1 1.34425987 +1 -0.97073346 +1
P -1.63498508 +1 1.42681403 +1 2.54890313 +1
P 1.57769418 +1 3.99396696 +1 2.11060204 +1
P -4.67138151 +1 -0.36423682 +1 -3.87256040 +1
P 2.04900692 +1 2.30300501 +1 2.74721061 +1
P -4.85067962 +1 -1.17817856 +1 2.97941815 +1
P -2.90980481 +1 -0.34782974 +1 -0.33415160 +1
P 1.70154055 +1 -2.75797351 +1 1.10206234 +1
P -2.43547449 +1 -2.03785456 +1 0.30176358 +1
P -0.68711699 +1 -1.95464371 +1 3.82108363 +1
P 2.52268750 +1 0.61317604 +1 3.38521580 +1
P -3.72399857 +1 -3.74547672 +1 -2.59905328 +1
P 2.99781446 +1 -1.07696784 +1 4.02209018 +1
P -3.89824738 +1 -4.55730810 +1 4.25072993 +1
P -1.95997414 +1 -3.72711294 +1 0.93853451 +1
P 2.64720718 +1 -6.13827147 +1 2.37892481 +1
P -1.48734056 +1 -5.41677279 +1 1.57635632 +1
P 0.26169018 +1 -5.33568838 +1 5.08947581 +1
P 3.47556568 +1 -2.76609601 +1 4.65834535 +1
P -2.77622849 +1 -7.12503764 +1 -1.32615449 +1
P 3.94596362 +1 -4.45779276 +1 5.29490865 +1
P -2.95246309 +1 -7.93677378 +1 5.52872360 +1
P -1.01055466 +1 -7.10562009 +1 2.21480493 +1
P 1.33204777 +1 -0.03055590 +1 -6.47120327 +1
P -1.03239652 +1 0.65554997 +1 -3.72973628 +1
P 0.27677558 +1 2.31158030 +1 -0.80755641 +1
P 2.63198749 +1 1.65520259 +1 -3.55489848 +1
P -2.82755281 +1 0.74774830 +1 -7.31217416 +1
P 3.10195089 +1 -0.03697355 +1 -2.92044714 +1
P -4.19801250 +1 -2.05527274 +1 -3.23442160 +1
P -0.55495006 +1 -1.03385373 +1 -3.09442110 +1
P 2.27859158 +1 -3.41195631 +1 -5.20120527 +1
P -0.08120286 +1 -2.72465211 +1 -2.45977183 +1
P 1.22616153 +1 -1.06919971 +1 0.46559618 +1
P 3.57937798 +1 -1.72591968 +1 -2.28253089 +1
P -1.88097960 +1 -2.63373147 +1 -6.04051235 +1
P 4.05273912 +1 -3.41556161 +1 -1.64646529 +1
P -3.25322966 +1 -5.43639346 +1 -1.96365943 +1
P 0.39452945 +1 -4.41395396 +1 -1.82159642 +1
P 3.22693756 +1 -6.79194082 +1 -3.92480460 +1
P 0.86930097 +1 -6.10307754 +1 -1.18352872 +1
P 2.17650823 +1 -4.44784527 +1 1.73788149 +1
P 4.52687208 +1 -5.10454170 +1 -1.00779022 +1
P -0.92872409 +1 -6.01257686 +1 -4.76645729 +1
P 4.99722931 +1 -6.79673261 +1 -0.37121440 +1
P -2.30407910 +1 -8.81612715 +1 -0.68812646 +1
P 1.33899706 +1 -7.79435343 +1 -0.54560266 +1
Tv 2.83948839 +1 -10.14204659 +1 3.82100412 +1
Tv 8.62054102 +1 3.64037690 +1 3.25529981 +1
Tv 2.49394560 +1 0.23289341 +1 -9.65616176 +1