SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 20:50:14 2021
No. of days remaining = 365
Empirical Formula: O24 Cl2 Al6 Na8 Si6 = 46 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodalite
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3298.23569 KCAL/MOL = -13799.81815 KJ/MOL
H.o.F. per unit cell = -1649.11785 KCAL, for 2 unit cells, unit cell = O12 Cl1 Al3 Na4 Si3
TOTAL ENERGY = -8778.79067 EV
ELECTRONIC ENERGY = -18140564.76556 EV
CORE-CORE REPULSION = 18131785.97490 EV
VOLUME OF UNIT CELL = 785.417 CUBIC ANGSTROMS
DENSITY = 2.049 GRAMS/CC
A = 9.206 ANGSTROMS
B = 9.231 ANGSTROMS
C = 9.242 ANGSTROMS
ALPHA = 89.901 DEGREES
BETA = 89.820 DEGREES
GAMMA = 89.781 DEGREES
GRADIENT NORM = 4.53024 = 0.66795 PER ATOM
NO. OF FILLED LEVELS = 104
IONIZATION POTENTIAL = 10.323086 EV
HOMO LUMO ENERGIES (EV) = -10.323 1.762
MOLECULAR WEIGHT = 969.2120
Pressure required to constrain translation vectors
Tv( 47) Pressure: 0.06 GPa
Tv( 48) Pressure: 0.09 GPa
Tv( 49) Pressure: 0.04 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 3 MINUTES AND 20.906 SECONDS
COMPUTATION TIME = 3 MINUTES AND 13.395 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodalite
Cl -0.12318146 +1 -0.12913856 +1 0.13843008 +1
Al -0.11316866 +1 4.46002904 +1 -6.81791558 +1
Al 4.49588604 +1 2.19847287 +1 0.12959224 +1
Al 6.80750286 +1 -0.09221859 +1 -4.47397935 +1
Al 2.19782284 +1 -0.12521777 +1 -4.49081352 +1
Al 4.48512475 +1 6.80442485 +1 0.10587432 +1
Al -0.11795699 +1 4.48378495 +1 -2.19263888 +1
Cl 4.49792879 +1 4.50412121 +1 -4.50327467 +1
Na 1.51333762 +1 1.50055210 +1 -7.47962884 +1
Na 7.50447777 +1 7.48055855 +1 -7.50728788 +1
Na 7.47980677 +1 1.51162842 +1 -1.50854314 +1
Na 1.51262002 +1 7.46179648 +1 -1.52427390 +1
Na 6.12886665 +1 2.89353048 +1 -6.13460059 +1
Na 2.86567617 +1 2.88216432 +1 -2.87052567 +1
Na 6.13701228 +1 6.11931468 +1 -2.88375690 +1
Na 2.87760275 +1 6.12588498 +1 -6.13576756 +1
O 4.27026414 +1 1.20086478 +1 -7.64835684 +1
O 5.94960374 +1 3.20328161 +1 0.35740880 +1
O 5.80512865 +1 0.14829862 +1 -5.92613385 +1
O 7.66134026 +1 4.75338271 +1 1.40266408 +1
O -0.36746987 +1 3.01415377 +1 -5.80672898 +1
O 1.32652115 +1 4.23791590 +1 1.42235760 +1
O 4.76139860 +1 -1.39141484 +1 -7.65691005 +1
O 3.03552659 +1 5.79811084 +1 0.36487565 +1
O 3.21051881 +1 -0.35336075 +1 -5.93869055 +1
O 0.12027202 +1 5.90492868 +1 -5.80631540 +1
O -1.41891226 +1 1.32238366 +1 -4.22649034 +1
O 1.17329574 +1 1.30885568 +1 -4.73998203 +1
O 4.73533443 +1 1.18646365 +1 -1.31541428 +1
O 3.04723234 +1 3.20267055 +1 -0.12295386 +1
O 3.19749977 +1 0.13066849 +1 -3.03863907 +1
O 0.14308837 +1 3.04432541 +1 -3.20938656 +1
O -1.40341603 +1 7.63752780 +1 -4.75640579 +1
O 7.65664490 +1 4.26683173 +1 -1.19562930 +1
O 5.93401883 +1 5.79767125 +1 -0.13541170 +1
O 5.79605325 +1 -0.35044704 +1 -3.02939538 +1
O -0.35275572 +1 5.93224789 +1 -3.20325906 +1
O 1.20461504 +1 7.61809129 +1 -4.29062559 +1
O 4.24190216 +1 -1.40431920 +1 -1.31206787 +1
O 1.32053848 +1 4.73451476 +1 -1.17316623 +1
Si 4.51254124 +1 -0.09913328 +1 -6.79129907 +1
Si -0.11920947 +1 2.17308981 +1 -4.49520228 +1
Si 6.80077247 +1 4.50433392 +1 0.10650818 +1
Si 2.18194732 +1 4.49389658 +1 0.12425041 +1
Si -0.10831517 +1 6.77396622 +1 -4.51329591 +1
Si 4.49225442 +1 -0.10918560 +1 -2.17527146 +1
Tv -0.00233005 +1 9.20641297 +1 -0.03912129 +1
Tv 9.23116069 +1 0.03765221 +1 0.00113105 +1
Tv 0.01716497 +1 -0.01020308 +1 -9.24167853 +1