SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:38:04 2021
No. of days remaining = 365
Empirical Formula: Y16 Cl64 Na16 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium yttrium(iii) tetrachloride (NaYCl4) (ICSD 1707980)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5279.68695 KCAL/MOL = -22090.21020 KJ/MOL
H.o.F. per unit cell = -329.98043 KCAL, for 16 unit cells, unit cell = Y1 Cl4 Na1
TOTAL ENERGY = -17983.20852 EV
ELECTRONIC ENERGY = -44375779.63183 EV
CORE-CORE REPULSION = 44357796.42331 EV
VOLUME OF UNIT CELL = 269.978 CUBIC ANGSTROMS
DENSITY = 3.121 GRAMS/CC
A = 7.792 ANGSTROMS
B = 7.003 ANGSTROMS
C = 4.959 ANGSTROMS
ALPHA = 89.836 DEGREES
BETA = 93.836 DEGREES
GAMMA = 90.035 DEGREES
VOLUME OF CLUSTER = 2159.82745 ANGSTROMS**3 = 1300.678 CM**3/MOLE
GRADIENT NORM = 19.39052 = 1.97904 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 10.502339 EV
HOMO LUMO ENERGIES (EV) = -10.502 -2.209
MOLECULAR WEIGHT = 4059.3227
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.59 GPa
Tv( 98) Pressure: -0.28 GPa
Tv( 99) Pressure: 0.15 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 51 MINUTES AND 58.969 SECONDS
COMPUTATION TIME = 51 MINUTES AND 3.486 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium yttrium(iii) tetrachloride (NaYCl4) (ICSD 1707980)
Y 0.69248741 +1 -0.89439239 +1 -0.02786244 +1
Cl 0.69847927 +1 2.32843138 +1 -0.01764372 +1
Cl -1.25479414 +1 -2.64291778 +1 1.06235936 +1
Cl 1.69040825 +1 3.35845271 +1 -3.47695069 +1
Na -3.28899727 +1 -0.65137238 +1 -4.11210450 +1
Na -3.82924274 +1 -0.73284278 +1 -0.19457773 +1
Cl 0.33329510 +1 -2.88738314 +1 -1.92178724 +1
Cl 1.45796502 +1 0.40423439 +1 -2.50715715 +1
Cl -3.25321498 +1 2.01498267 +1 -3.52092218 +1
Cl 3.21777450 +1 0.04387893 +1 0.25642438 +1
Y -0.83916246 +1 2.47808033 +1 -2.37842631 +1
Cl -1.48771490 +1 -0.17439155 +1 -1.82744312 +1
Y 7.55602839 +1 1.91148086 +1 2.36466375 +1
Cl 7.54411821 +1 5.13978710 +1 2.38618349 +1
Cl 5.60499154 +1 0.17789855 +1 3.45504663 +1
Cl 8.56524987 +1 6.16577088 +1 -1.09285873 +1
Na 3.54988290 +1 2.09860380 +1 -1.65216054 +1
Na 3.09826615 +1 1.93756513 +1 2.22619738 +1
Cl 7.20449230 +1 -0.09184930 +1 0.46643266 +1
Cl 8.32266864 +1 3.21433484 +1 -0.11543766 +1
Cl 3.57912747 +1 4.77578036 +1 -1.07409315 +1
Cl 10.07503764 +1 2.88108535 +1 2.61882979 +1
Y 6.01025114 +1 5.28181979 +1 0.01835011 +1
Cl 5.38002724 +1 2.61467773 +1 0.57315750 +1
Y -0.06364767 +1 -4.27127765 +1 6.07829898 +1
Cl -0.07016455 +1 -1.05518649 +1 6.08662780 +1
Cl -2.03984331 +1 -6.01875784 +1 7.11590896 +1
Cl 0.94953190 +1 -0.02785074 +1 2.61315520 +1
Na -4.03873774 +1 -4.02995252 +1 1.99884490 +1
Na -4.60551448 +1 -4.09263776 +1 5.90040376 +1
Cl -0.40547708 +1 -6.25543071 +1 4.15779547 +1
Cl 0.72489363 +1 -2.97649847 +1 3.61865819 +1
Cl -4.00349265 +1 -1.34901138 +1 2.55511031 +1
Cl 2.46703398 +1 -3.33393939 +1 6.38141427 +1
Y -1.59104950 +1 -0.89084113 +1 3.71219364 +1
Cl -2.24646640 +1 -3.53910732 +1 4.28405175 +1
Y 6.78455166 +1 -1.46712638 +1 8.47499023 +1
Cl 6.77935137 +1 1.76564443 +1 8.48897814 +1
Cl 4.81233302 +1 -3.20454515 +1 9.53754967 +1
Cl 7.81956973 +1 2.78631602 +1 4.99659751 +1
Na 2.79021841 +1 -1.26129667 +1 4.47920831 +1
Na 2.32914010 +1 -1.43852079 +1 8.35325735 +1
Cl 6.44990445 +1 -3.44253199 +1 6.54092134 +1
Cl 7.57291866 +1 -0.16125276 +1 6.00121858 +1
Cl 2.85074169 +1 1.42813780 +1 4.98408489 +1
Cl 9.31189964 +1 -0.50205059 +1 8.72847566 +1
Y 5.27059753 +1 1.91874304 +1 6.10779000 +1
Cl 4.61211766 +1 -0.73712975 +1 6.70288353 +1
Y 2.64049506 +1 -4.96522379 +1 -2.06979133 +1
Cl 3.27566305 +1 -2.30354970 +1 -2.63067100 +1
Cl 0.11337158 +1 -5.83580041 +1 -0.95354032 +1
Cl 3.09172441 +1 0.13162844 +1 -5.48574369 +1
Na -1.27772433 +1 -4.47782243 +1 -6.60196497 +1
Na -1.81017147 +1 -4.53814724 +1 -2.70521279 +1
Cl 2.18334090 +1 -7.61280137 +1 -2.81047466 +1
Cl 3.52859128 +1 -3.05744200 +1 -5.64400630 +1
Cl -1.40820353 +1 -2.54823982 +1 -4.68062290 +1
Cl 5.07340173 +1 -4.48319049 +1 -0.96759215 +1
Y 1.10870848 +1 -1.58748939 +1 -4.42047493 +1
Cl 1.09560809 +1 -4.80686627 +1 -4.42888638 +1
Y 9.50733881 +1 -2.16119848 +1 0.32695605 +1
Cl 10.15362097 +1 0.49747404 +1 -0.22273119 +1
Cl 6.98748239 +1 -3.04527656 +1 1.42917798 +1
Cl 9.93059714 +1 2.95694479 +1 -3.08906023 +1
Na 5.55634220 +1 -1.63614130 +1 -4.28090935 +1
Na 5.13112464 +1 -1.80411620 +1 -0.41079646 +1
Cl 9.03939458 +1 -4.81493221 +1 -0.40776164 +1
Cl 10.40484573 +1 -0.25659570 +1 -3.23602935 +1
Cl 5.46295989 +1 0.25247335 +1 -2.31371547 +1
Cl 11.92711245 +1 -1.68161284 +1 1.45554105 +1
Y 7.97965066 +1 1.20903177 +1 -2.01942339 +1
Cl 7.96346568 +1 -1.99186437 +1 -2.03184650 +1
Y 1.87568655 +1 -8.34767033 +1 4.02895886 +1
Cl 2.54490712 +1 -5.69174487 +1 3.43993257 +1
Cl -0.66748048 +1 -9.21157456 +1 5.13323837 +1
Cl 2.33994248 +1 -3.21725330 +1 0.60996470 +1
Na -2.02835598 +1 -7.82283078 +1 -0.54791693 +1
Na -2.56512841 +1 -7.90038050 +1 3.36872751 +1
Cl 1.40568990 +1 -11.00159880 +1 3.30092579 +1
Cl 2.79543713 +1 -6.42873870 +1 0.43474525 +1
Cl -2.14222226 +1 -5.91099209 +1 1.39848574 +1
Cl 4.30008417 +1 -7.85266686 +1 5.14905047 +1
Y 0.37826549 +1 -4.94811484 +1 1.68084315 +1
Cl 0.36038386 +1 -8.20196523 +1 1.65423017 +1
Y 8.73312911 +1 -5.53170728 +1 6.42778506 +1
Cl 9.41544895 +1 -2.88474497 +1 5.84029793 +1
Cl 6.20500167 +1 -6.40417249 +1 7.52320506 +1
Cl 9.19534260 +1 -0.39157862 +1 3.01385881 +1
Na 4.82483227 +1 -4.99544246 +1 1.79761159 +1
Na 4.38091814 +1 -5.16116003 +1 5.65472375 +1
Cl 8.26238215 +1 -8.19366933 +1 5.71585439 +1
Cl 9.66215871 +1 -3.61746086 +1 2.83494443 +1
Cl 4.70825042 +1 -3.08712414 +1 3.76011053 +1
Cl 11.13951894 +1 -5.05856414 +1 7.58661586 +1
Y 7.23444214 +1 -2.14036627 +1 4.06983705 +1
Cl 7.21404564 +1 -5.36619399 +1 4.05382553 +1
Tv 13.77345675 +1 5.52280645 +1 4.75831408 +1
Tv -1.52353276 +1 -6.72709679 +1 12.19027711 +1
Tv 3.91379892 +1 -8.18901515 +1 -3.99725427 +1