SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:53:30 2021
No. of days remaining = 365
Empirical Formula: Rb32 I32 = 64 atoms
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium iodide (RbI)
H=-79.8 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2678.07781 KCAL/MOL = -11205.07756 KJ/MOL
H.o.F. per unit cell = -83.68993 KCAL, for 32 unit cells, unit cell = Rb1 I1
TOTAL ENERGY = -7439.46407 EV
ELECTRONIC ENERGY = -7039702.39704 EV
CORE-CORE REPULSION = 7032262.93298 EV
VOLUME OF UNIT CELL = 483.503 CUBIC ANGSTROMS
DENSITY = 2.917 GRAMS/CC
A = 7.846 ANGSTROMS
B = 7.850 ANGSTROMS
C = 7.850 ANGSTROMS
ALPHA = 89.988 DEGREES
BETA = 90.024 DEGREES
GAMMA = 89.992 DEGREES
VOLUME OF CLUSTER = 3868.02246 ANGSTROMS**3 = 2329.376 CM**3/MOLE
GRADIENT NORM = 15.14504 = 1.89313 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.349207 EV
HOMO LUMO ENERGIES (EV) = -9.349 -1.459
MOLECULAR WEIGHT = 6795.9136
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.23 GPa
Tv( 66) Pressure: 0.20 GPa
Tv( 67) Pressure: 0.24 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 5 MINUTES AND 41.352 SECONDS
COMPUTATION TIME = 5 MINUTES AND 36.064 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium iodide (RbI)
H=-79.8 hr=crc05
Rb 0.15680944 +1 0.19092470 +1 -0.03582537 +1
I 4.07458583 +1 0.08689272 +1 0.01423646 +1
Rb 0.16098149 +1 5.71627524 +1 -0.00680465 +1
I 4.07139812 +1 5.71773239 +1 -0.01296582 +1
Rb 4.07067342 +1 2.90638701 +1 -2.71262360 +1
I 0.19833995 +1 2.97270181 +1 -2.77599126 +1
Rb 4.07179764 +1 2.92621583 +1 2.71216082 +1
I 0.19675209 +1 2.93484546 +1 2.69436632 +1
Rb -7.70692161 +1 0.14920996 +1 -0.03395223 +1
I -3.74248849 +1 0.16627063 +1 0.01593362 +1
Rb -7.69815699 +1 5.72262341 +1 -0.00663125 +1
I -3.73419298 +1 5.67404030 +1 -0.00985700 +1
Rb -3.74949566 +1 2.92244221 +1 -2.74215409 +1
I -7.66784287 +1 2.96042826 +1 -2.71141695 +1
Rb -3.74957081 +1 2.94056596 +1 2.74405399 +1
I -7.66930306 +1 2.92229329 +1 2.63696751 +1
Rb 0.15826742 +1 -5.38922752 +1 -5.58235356 +1
I 4.07449804 +1 -5.41864740 +1 -5.62843383 +1
Rb 0.16495917 +1 0.19900965 +1 -5.55229813 +1
I 4.07999582 +1 0.16720822 +1 -5.49957693 +1
Rb 4.07984536 +1 -2.60442527 +1 -8.32444977 +1
I 0.21375146 +1 -2.64112822 +1 -8.30313611 +1
Rb 4.07669391 +1 -2.61022172 +1 -2.80459577 +1
I 0.20221893 +1 -2.54221706 +1 -2.84988173 +1
Rb -7.70322395 +1 -5.41035409 +1 -5.59213841 +1
I -3.74457631 +1 -5.36164360 +1 -5.61767738 +1
Rb -7.69833423 +1 0.22269211 +1 -5.55953132 +1
I -3.73997316 +1 0.10256237 +1 -5.48364997 +1
Rb -3.75608862 +1 -2.60883140 +1 -8.33202985 +1
I -7.67797011 +1 -2.64169367 +1 -8.26026756 +1
Rb -3.74770347 +1 -2.60693410 +1 -2.75982183 +1
I -7.67130438 +1 -2.53996500 +1 -2.92290944 +1
Rb 0.15690284 +1 -5.38601307 +1 5.53951882 +1
I 4.07683122 +1 -5.47869655 +1 5.62909333 +1
Rb 0.16288781 +1 0.17228193 +1 5.51064435 +1
I 4.07893219 +1 0.20580754 +1 5.50366917 +1
Rb 4.07650946 +1 -2.61799664 +1 2.81639190 +1
I 0.20022556 +1 -2.54980035 +1 2.72321834 +1
Rb 4.08057241 +1 -2.62448277 +1 8.31403863 +1
I 0.21191378 +1 -2.65841463 +1 8.28335041 +1
Rb -7.70389565 +1 -5.40822268 +1 5.55230912 +1
I -3.74582644 +1 -5.42530480 +1 5.62176691 +1
Rb -7.70005214 +1 0.19486570 +1 5.52193085 +1
I -3.74004808 +1 0.13696120 +1 5.49012606 +1
Rb -3.74828703 +1 -2.61594792 +1 2.77292495 +1
I -7.67131718 +1 -2.54524419 +1 2.80568298 +1
Rb -3.75532653 +1 -2.62895709 +1 8.32951547 +1
I -7.68032690 +1 -2.66098134 +1 8.24652128 +1
Rb 0.15792620 +1 -10.96090996 +1 -0.00654881 +1
I 4.06486339 +1 -10.96442427 +1 -0.01149513 +1
Rb 0.16302054 +1 -5.33573645 +1 -0.03501088 +1
I 4.07964739 +1 -5.32435882 +1 0.01593390 +1
Rb 4.07622609 +1 -8.13359222 +1 -2.79130092 +1
I 0.19966776 +1 -8.16610049 +1 -2.82164994 +1
Rb 4.07705794 +1 -8.16485665 +1 2.78940905 +1
I 0.20031751 +1 -8.13950395 +1 2.74310688 +1
Rb -7.70527456 +1 -10.97542930 +1 -0.00476003 +1
I -3.73678612 +1 -10.93256046 +1 -0.01167610 +1
Rb -7.70642898 +1 -5.30030820 +1 -0.03332192 +1
I -3.73467594 +1 -5.40428881 +1 0.01576767 +1
Rb -3.74980223 +1 -8.15305133 +1 -2.82203891 +1
I -7.66695609 +1 -8.15360301 +1 -2.74914693 +1
Rb -3.75055655 +1 -8.18258964 +1 2.82100312 +1
I -7.66854204 +1 -8.12887652 +1 2.67651570 +1
Tv -15.69252346 +1 0.00680342 +1 -0.00790254 +1
Tv -0.00130150 +1 -11.09605685 +1 -11.10606532 +1
Tv -0.00373936 +1 -11.10933413 +1 11.09468087 +1