SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:29:24 2021
No. of days remaining = 364
Empirical Formula: I32 = 32 atoms
MERS=(2,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iodine (I2)
H=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 19.92113 KCAL/MOL = 83.35001 KJ/MOL
H.o.F. per unit cell = 1.24507 KCAL, for 16 unit cells, unit cell = I2
TOTAL ENERGY = -7161.85348 EV
ELECTRONIC ENERGY = -9015380.67411 EV
CORE-CORE REPULSION = 9008218.82063 EV
VOLUME OF UNIT CELL = 373.650 CUBIC ANGSTROMS
DENSITY = 4.512 GRAMS/CC
A = 6.833 ANGSTROMS
B = 11.117 ANGSTROMS
C = 4.920 ANGSTROMS
ALPHA = 90.108 DEGREES
BETA = 89.895 DEGREES
GAMMA = 91.033 DEGREES
VOLUME OF CLUSTER = 1494.60083 ANGSTROMS**3 = 900.069 CM**3/MOLE
GRADIENT NORM = 4.72595 = 0.83544 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 8.956402 EV
HOMO LUMO ENERGIES (EV) = -8.956 -1.536
MOLECULAR WEIGHT = 4060.9440
Pressure required to constrain translation vectors
Tv( 33) Pressure: -0.02 GPa
Tv( 34) Pressure: 0.02 GPa
Tv( 35) Pressure: -0.07 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 19 MINUTES AND 36.289 SECONDS
COMPUTATION TIME = 19 MINUTES AND 27.998 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iodine (I2)
H=0 hr=element
I 0.19982704 +1 0.44428228 +1 -0.14514015 +1
I -2.57734720 +1 -0.95944915 +1 -2.96108846 +1
I -0.96955858 +1 4.16208670 +1 1.24733275 +1
I -2.76538120 +1 3.33441867 +1 -0.47817948 +1
I -5.46102955 +1 -2.55362165 +1 1.57447869 +1
I -4.43075810 +1 -0.30208922 +1 0.70158150 +1
I 1.99606586 +1 1.18648762 +1 1.61897887 +1
I -3.67067563 +1 -3.20757278 +1 -2.16277460 +1
I 4.81535360 +1 -3.26197428 +1 -3.51619149 +1
I 2.09076512 +1 -4.67705959 +1 -6.34696270 +1
I 3.89596949 +1 0.58112755 +1 -2.10557198 +1
I 2.03397445 +1 -0.17840944 +1 -3.79167702 +1
I -0.65302130 +1 -6.05461451 +1 -1.74116478 +1
I 0.43455667 +1 -3.84649316 +1 -2.65362597 +1
I 6.64782999 +1 -2.52611720 +1 -1.78653744 +1
I 0.96231739 +1 -6.89579397 +1 -5.51619402 +1
I 1.42780899 +1 -2.00549666 +1 4.22676309 +1
I -1.26578963 +1 -3.13133521 +1 1.27104430 +1
I 0.07858758 +1 1.80312392 +1 5.23150862 +1
I -1.75858435 +1 0.81092126 +1 3.64041220 +1
I -4.45699650 +1 -5.02921822 +1 5.63109502 +1
I -3.20373099 +1 -2.78788734 +1 5.08621654 +1
I 3.29283943 +1 -0.96683942 +1 5.75382637 +1
I -2.45282927 +1 -5.38533439 +1 1.90708526 +1
I 6.07175637 +1 -5.70148320 +1 0.86600047 +1
I 3.43544194 +1 -6.87587694 +1 -2.10412589 +1
I 4.93723526 +1 -1.75139597 +1 1.88873578 +1
I 3.03736846 +1 -2.70838347 +1 0.35051385 +1
I 0.33574836 +1 -8.54743699 +1 2.32838713 +1
I 1.64177912 +1 -6.34694438 +1 1.74300719 +1
I 7.97072306 +1 -4.68239862 +1 2.36403360 +1
I 2.17348264 +1 -9.08782701 +1 -1.46387910 +1
Tv 9.50426961 +1 -7.19006435 +1 -6.68971691 +1
Tv 7.39008791 +1 7.96635816 +1 2.34674998 +1
Tv 2.35910192 +1 -4.66900901 +1 8.33313206 +1