SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:56:44 2021
No. of days remaining = 365
Empirical Formula: Rb32 Cl32 = 64 atoms
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium chloride (RbCl)
H=-104.1 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3340.04879 KCAL/MOL = -13974.76415 KJ/MOL
H.o.F. per unit cell = -104.37652 KCAL, for 32 unit cells, unit cell = Rb1 Cl1
TOTAL ENERGY = -8830.25622 EV
ELECTRONIC ENERGY = -7107676.12529 EV
CORE-CORE REPULSION = 7098845.86907 EV
VOLUME OF UNIT CELL = 335.423 CUBIC ANGSTROMS
DENSITY = 2.395 GRAMS/CC
A = 6.948 ANGSTROMS
B = 6.947 ANGSTROMS
C = 6.949 ANGSTROMS
ALPHA = 89.952 DEGREES
BETA = 90.013 DEGREES
GAMMA = 89.988 DEGREES
VOLUME OF CLUSTER = 2683.38549 ANGSTROMS**3 = 1615.971 CM**3/MOLE
GRADIENT NORM = 22.26951 = 2.78369 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.213271 EV
HOMO LUMO ENERGIES (EV) = -10.213 -8.118
MOLECULAR WEIGHT = 3869.4656
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.46 GPa
Tv( 66) Pressure: 0.48 GPa
Tv( 67) Pressure: 0.40 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 9 MINUTES AND 38.691 SECONDS
COMPUTATION TIME = 9 MINUTES AND 29.572 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium chloride (RbCl)
H=-104.1 hr=crc05
Rb 0.07209357 +1 0.09934069 +1 -0.00070070 +1
Cl 3.58380650 +1 0.15901693 +1 0.00424411 +1
Rb 0.05188680 +1 4.99653187 +1 0.00331525 +1
Cl 3.60322349 +1 5.06738393 +1 0.01365778 +1
Rb 3.53937076 +1 2.52567321 +1 -2.45960376 +1
Cl 0.13604722 +1 2.61108493 +1 -2.43813453 +1
Rb 3.53822134 +1 2.52695129 +1 2.46402544 +1
Cl 0.14823872 +1 2.61555604 +1 2.43574825 +1
Rb -6.84990539 +1 0.09045008 +1 -0.00293588 +1
Cl -3.40509830 +1 0.15344272 +1 0.00092718 +1
Rb -6.81375428 +1 4.98692066 +1 -0.00027061 +1
Cl -3.40988396 +1 5.05745751 +1 0.00867356 +1
Rb -3.37304038 +1 2.55255061 +1 -2.45556518 +1
Cl -6.90965286 +1 2.62828529 +1 -2.42873978 +1
Rb -3.36835713 +1 2.55277025 +1 2.45766361 +1
Cl -6.90837754 +1 2.64170290 +1 2.41995068 +1
Rb 0.05633585 +1 -4.80653724 +1 -4.88789159 +1
Cl 3.58577153 +1 -4.81030905 +1 -4.98415122 +1
Rb 0.06395498 +1 0.11353736 +1 -4.88800601 +1
Cl 3.58819663 +1 0.10305853 +1 -4.94407007 +1
Rb 3.51509635 +1 -2.33942447 +1 -7.31245183 +1
Cl 0.15349113 +1 -2.36954165 +1 -7.40949416 +1
Rb 3.54281969 +1 -2.34647848 +1 -2.42996810 +1
Cl 0.11939250 +1 -2.33170266 +1 -2.49495496 +1
Rb -6.84391855 +1 -4.80365145 +1 -4.87398278 +1
Cl -3.42117055 +1 -4.79582917 +1 -4.96388134 +1
Rb -6.84327730 +1 0.12494455 +1 -4.88105003 +1
Cl -3.41460538 +1 0.09941809 +1 -4.92807807 +1
Rb -3.36657183 +1 -2.34339797 +1 -7.34054500 +1
Cl -6.92472629 +1 -2.36668547 +1 -7.40237031 +1
Rb -3.38382230 +1 -2.34283476 +1 -2.44480132 +1
Cl -6.90256416 +1 -2.32556204 +1 -2.51814619 +1
Rb 0.05781022 +1 -4.80916407 +1 4.88692723 +1
Cl 3.58410815 +1 -4.81543039 +1 4.98575515 +1
Rb 0.06264598 +1 0.11477063 +1 4.88913040 +1
Cl 3.59130700 +1 0.11546075 +1 4.94668502 +1
Rb 3.54475059 +1 -2.35119907 +1 2.43160242 +1
Cl 0.12097806 +1 -2.33043029 +1 2.47897036 +1
Rb 3.52419171 +1 -2.34474098 +1 7.31336669 +1
Cl 0.16093965 +1 -2.36598545 +1 7.41318221 +1
Rb -6.84213102 +1 -4.80142072 +1 4.87531375 +1
Cl -3.41048761 +1 -4.80810982 +1 4.95850529 +1
Rb -6.83503797 +1 0.11749996 +1 4.88017114 +1
Cl -3.40332048 +1 0.11114267 +1 4.92827499 +1
Rb -3.38430238 +1 -2.34585221 +1 2.44275058 +1
Cl -6.90042218 +1 -2.32331972 +1 2.48956215 +1
Rb -3.37357811 +1 -2.34507526 +1 7.33977516 +1
Cl -6.92383402 +1 -2.36382700 +1 7.41778967 +1
Rb 0.04321602 +1 -9.69091839 +1 0.00200235 +1
Cl 3.58569734 +1 -9.80785873 +1 0.00401540 +1
Rb 0.06964835 +1 -4.79020016 +1 -0.00048144 +1
Cl 3.57368132 +1 -4.82975740 +1 -0.00261522 +1
Rb 3.53136813 +1 -7.23110167 +1 -2.45023006 +1
Cl 0.12414086 +1 -7.29821235 +1 -2.46869653 +1
Rb 3.53337838 +1 -7.23743027 +1 2.45716046 +1
Cl 0.12564966 +1 -7.30192429 +1 2.45729153 +1
Rb -6.83154355 +1 -9.66918852 +1 -0.00627756 +1
Cl -3.42613815 +1 -9.78153969 +1 0.00022079 +1
Rb -6.85709042 +1 -4.77538333 +1 -0.00172231 +1
Cl -3.40840634 +1 -4.82302664 +1 -0.00256715 +1
Rb -3.38146614 +1 -7.24279734 +1 -2.45866501 +1
Cl -6.91517510 +1 -7.30350575 +1 -2.46585793 +1
Rb -3.38186373 +1 -7.24568376 +1 2.45646992 +1
Cl -6.91457787 +1 -7.31049550 +1 2.44729991 +1
Tv -13.89622378 +1 0.01231646 +1 -0.00354754 +1
Tv -0.00915740 +1 -9.82762471 +1 -9.82235155 +1
Tv -0.00800624 +1 -9.83267642 +1 9.82146022 +1