SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:06:44 2021
No. of days remaining = 364
Empirical Formula: Cd32 F64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium fluoride (CdF2)
h=-167.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4824.65166 KCAL/MOL = -20186.34255 KJ/MOL
H.o.F. per unit cell = -150.77036 KCAL, for 32 unit cells, unit cell = Cd1 F2
TOTAL ENERGY = -30784.69662 EV
ELECTRONIC ENERGY = -60487800.89203 EV
CORE-CORE REPULSION = 60457016.19541 EV
VOLUME OF UNIT CELL = 152.255 CUBIC ANGSTROMS
DENSITY = 6.562 GRAMS/CC
A = 5.338 ANGSTROMS
B = 5.339 ANGSTROMS
C = 5.342 ANGSTROMS
ALPHA = 89.995 DEGREES
BETA = 89.990 DEGREES
GAMMA = 90.006 DEGREES
VOLUME OF CLUSTER = 1218.04349 ANGSTROMS**3 = 733.522 CM**3/MOLE
GRADIENT NORM = 3.55792 = 0.36313 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 12.004140 EV
HOMO LUMO ENERGIES (EV) = -12.004 -2.532
MOLECULAR WEIGHT = 4813.0176
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.09 GPa
Tv( 98) Pressure: 0.13 GPa
Tv( 99) Pressure: 0.07 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 1 MINUTE AND 32.264 SECONDS
COMPUTATION TIME = 1 MINUTE AND 31.707 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium fluoride (CdF2)
h=-167.4 hr=crc
Cd 0.02640653 +1 0.01198012 +1 -0.01401779 +1
Cd -3.74935508 +1 0.01202976 +1 -0.01431825 +1
Cd -1.86276248 +1 -3.25708641 +1 -0.01623082 +1
Cd -1.86084869 +1 -1.07950177 +1 3.06644380 +1
F 0.02478743 +1 0.01325881 +1 -2.32564526 +1
F 0.02750511 +1 0.01076480 +1 2.29751617 +1
F 0.02732576 +1 2.19142786 +1 0.75772276 +1
F 0.02516368 +1 -2.16729865 +1 -0.78560743 +1
F 1.91461632 +1 -1.07816765 +1 0.75592327 +1
F -1.86210828 +1 1.10224321 +1 -0.78399825 +1
F -1.86213425 +1 -1.07807129 +1 0.75520692 +1
F 1.91443380 +1 1.10231013 +1 -0.78350962 +1
Cd 3.80033670 +1 -2.16636125 +1 -3.09736319 +1
Cd 0.02452836 +1 -2.16625426 +1 -3.09716135 +1
Cd 1.91160767 +1 -5.43534711 +1 -3.09962036 +1
Cd 1.91336965 +1 -3.25756848 +1 -0.01632431 +1
F 3.79870975 +1 -2.16455593 +1 -5.40913980 +1
F 3.80189069 +1 -2.16760737 +1 -0.78564764 +1
F 3.80146289 +1 0.01295729 +1 -2.32545202 +1
F 3.79900437 +1 -4.34532251 +1 -3.86919379 +1
F 5.68859776 +1 -3.25628243 +1 -2.32759762 +1
F 1.91206255 +1 -1.07610879 +1 -3.86691529 +1
F 1.91222891 +1 -3.25639521 +1 -2.32756125 +1
F 5.68834126 +1 -1.07576340 +1 -3.86698025 +1
Cd 0.02617529 +1 4.37355301 +1 -3.09390525 +1
Cd -3.74965453 +1 4.37351734 +1 -3.09389061 +1
Cd -1.86263207 +1 1.10395855 +1 -3.09550572 +1
Cd -1.86088856 +1 3.28148414 +1 -0.01228087 +1
F 0.02496578 +1 4.37496095 +1 -5.40581604 +1
F 0.02700269 +1 4.37235427 +1 -0.78252172 +1
F 0.02700397 +1 6.55345558 +1 -2.32248277 +1
F 0.02533725 +1 2.19443908 +1 -3.86520464 +1
F 1.91427706 +1 3.28355328 +1 -2.32380842 +1
F -1.86223459 +1 5.46382909 +1 -3.86397761 +1
F -1.86231411 +1 3.28343951 +1 -2.32428039 +1
F 1.91401465 +1 5.46393935 +1 -3.86356570 +1
Cd 3.80037873 +1 2.19523082 +1 -6.17724494 +1
Cd 0.02459546 +1 2.19574465 +1 -6.17719734 +1
Cd 1.91115864 +1 -1.07427013 +1 -6.17880764 +1
Cd 1.91346352 +1 1.10343041 +1 -3.09555952 +1
F 3.79928729 +1 2.19658501 +1 -8.48904936 +1
F 3.80124540 +1 2.19413837 +1 -3.86531887 +1
F 3.80157951 +1 4.37464262 +1 -5.40549137 +1
F 3.79880060 +1 0.01594135 +1 -6.94851923 +1
F 5.68841022 +1 1.10537514 +1 -5.40716472 +1
F 1.91255217 +1 3.28550170 +1 -6.94701027 +1
F 1.91244442 +1 1.10514535 +1 -5.40753049 +1
F 5.68838945 +1 3.28566063 +1 -6.94728980 +1
Cd 3.80531427 +1 2.19040889 +1 3.07026923 +1
Cd 0.02901393 +1 2.18999115 +1 3.06965216 +1
Cd 1.91564428 +1 -1.07903508 +1 3.06756244 +1
Cd 1.91846692 +1 1.09908870 +1 6.15124152 +1
F 3.80409891 +1 2.19178344 +1 0.75858133 +1
F 3.80661730 +1 2.18921582 +1 5.38192334 +1
F 3.80643647 +1 4.37020579 +1 3.84202488 +1
F 3.80445435 +1 0.01124305 +1 2.29842413 +1
F 5.69389841 +1 1.09976342 +1 3.84020191 +1
F 1.91720245 +1 3.28070190 +1 2.30012396 +1
F 1.91733033 +1 1.10014843 +1 3.83954657 +1
F 5.69376238 +1 3.28091437 +1 2.30104801 +1
Cd 7.57944847 +1 0.01226252 +1 -0.01316751 +1
Cd 3.80291074 +1 0.01192737 +1 -0.01343125 +1
Cd 5.68982620 +1 -3.25746398 +1 -0.01594190 +1
Cd 5.69236025 +1 -1.07899892 +1 3.06803541 +1
F 7.57805835 +1 0.01363751 +1 -2.32465215 +1
F 7.58113265 +1 0.01069666 +1 2.29867755 +1
F 7.58061987 +1 2.19169580 +1 0.75896719 +1
F 7.57815371 +1 -2.16717424 +1 -0.78479368 +1
F 9.46800376 +1 -1.07780859 +1 0.75680041 +1
F 5.69138950 +1 1.10241288 +1 -0.78293828 +1
F 5.69154392 +1 -1.07810197 +1 0.75637919 +1
F 9.46749803 +1 1.10270815 +1 -0.78276391 +1
Cd 3.80522699 +1 6.55217818 +1 -0.00961830 +1
Cd 0.02889988 +1 6.55160664 +1 -0.01035219 +1
Cd 1.91571411 +1 3.28194454 +1 -0.01184564 +1
Cd 1.91834407 +1 5.46009869 +1 3.07178204 +1
F 3.80415610 +1 6.55353644 +1 -2.32135599 +1
F 3.80593524 +1 6.55080997 +1 2.30237268 +1
F 3.80623112 +1 8.73203493 +1 0.76217735 +1
F 3.80396708 +1 4.37286194 +1 -0.78097795 +1
F 5.69353581 +1 5.46192316 +1 0.76057890 +1
F 1.91731188 +1 7.64249473 +1 -0.77944016 +1
F 1.91703118 +1 5.46187019 +1 0.75973943 +1
F 5.69358160 +1 7.64257716 +1 -0.77908005 +1
Cd 7.57909114 +1 4.37391702 +1 -3.09283431 +1
Cd 3.80255066 +1 4.37363278 +1 -3.09329776 +1
Cd 5.68968267 +1 1.10370693 +1 -3.09511779 +1
Cd 5.69210262 +1 3.28213460 +1 -0.01114318 +1
F 7.57828412 +1 4.37532431 +1 -5.40458886 +1
F 7.58036860 +1 4.37298521 +1 -0.78099735 +1
F 7.58066596 +1 6.55358656 +1 -2.32104690 +1
F 7.57808531 +1 2.19482101 +1 -3.86470926 +1
F 9.46694348 +1 3.28381159 +1 -2.32298994 +1
F 5.69128323 +1 5.46395344 +1 -3.86264676 +1
F 5.69093210 +1 3.28364755 +1 -2.32300976 +1
F 9.46731497 +1 5.46456653 +1 -3.86230579 +1
Tv 7.54826376 +1 -4.35659049 +1 -6.16733614 +1
Tv 0.00010226 +1 8.72278743 +1 -6.15963948 +1
Tv 7.55704424 +1 4.35688580 +1 6.16836574 +1