SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 13:40:05 2021
No. of days remaining = 364
Empirical Formula: Cu32 I32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(i) iodide (CuI)
h=-16.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -62.17002 KCAL/MOL = -260.11936 KJ/MOL
H.o.F. per unit cell = -1.94281 KCAL, for 32 unit cells, unit cell = Cu1 I1
TOTAL ENERGY = -28819.18991 EV
ELECTRONIC ENERGY = -75600480.11882 EV
CORE-CORE REPULSION = 75571660.92892 EV
VOLUME OF UNIT CELL = 247.526 CUBIC ANGSTROMS
DENSITY = 5.111 GRAMS/CC
A = 6.281 ANGSTROMS
B = 6.278 ANGSTROMS
C = 6.277 ANGSTROMS
ALPHA = 89.949 DEGREES
BETA = 89.995 DEGREES
GAMMA = 90.008 DEGREES
VOLUME OF CLUSTER = 1980.21102 ANGSTROMS**3 = 1192.510 CM**3/MOLE
GRADIENT NORM = 4.33673 = 0.54209 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.341875 EV
HOMO LUMO ENERGIES (EV) = -9.342 3.230
MOLECULAR WEIGHT = 6094.4160
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.05 GPa
Tv( 66) Pressure: 0.00 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 5
WALL-CLOCK TIME = 5 MINUTES AND 49.680 SECONDS
COMPUTATION TIME = 5 MINUTES AND 47.657 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(i) iodide (CuI)
h=-16.2 hr=crc
Cu -0.08248579 +1 -0.01651586 +1 0.18850986 +1
I -0.56908131 +1 -2.69541449 +1 0.16495054 +1
I -2.44860427 +1 1.32576076 +1 0.20062537 +1
I 1.33611954 +1 0.66533782 +1 -2.03368344 +1
Cu -1.99147747 +1 -3.34469653 +1 -2.06579703 +1
Cu -1.98606115 +1 -3.37724539 +1 2.38843232 +1
Cu 1.79294453 +1 -4.04292850 +1 0.14976880 +1
I 1.34598825 +1 0.62760082 +1 2.40813661 +1
Cu 5.61585988 +1 2.64596743 +1 0.19561950 +1
I 5.12530995 +1 -0.03198566 +1 0.17969276 +1
I 3.24823434 +1 3.98382686 +1 0.20545113 +1
I 7.03282708 +1 3.32359224 +1 -2.02511387 +1
Cu 3.70547805 +1 -0.68484117 +1 -2.05231583 +1
Cu 3.70579398 +1 -0.71697892 +1 2.39546966 +1
Cu 7.48769541 +1 -1.38330576 +1 0.16195451 +1
I 7.04080491 +1 3.28812577 +1 2.41464240 +1
Cu 1.79667753 +1 -4.00923553 +1 -4.29246844 +1
I 1.30703611 +1 -6.68799053 +1 -4.31048248 +1
I -0.57087267 +1 -2.66130462 +1 -4.28056686 +1
I 3.20949851 +1 -3.32729357 +1 -6.51553901 +1
Cu -0.11949000 +1 -7.33183884 +1 -6.53351499 +1
Cu -0.11141702 +1 -7.37063227 +1 -2.09236549 +1
Cu 3.66757976 +1 -8.03368017 +1 -4.32721438 +1
I 3.21924383 +1 -3.35699700 +1 -2.06586775 +1
Cu 7.49067401 +1 -1.34489696 +1 -4.28158355 +1
I 6.99767122 +1 -4.02054883 +1 -4.30271856 +1
I 5.12154932 +1 -0.00421955 +1 -4.26886934 +1
I 8.90219158 +1 -0.67075956 +1 -6.50467337 +1
Cu 5.57383131 +1 -4.67312806 +1 -6.52495407 +1
Cu 5.58200842 +1 -4.70874208 +1 -2.08363267 +1
Cu 9.36134222 +1 -5.36993249 +1 -4.31988153 +1
I 8.91026763 +1 -0.70144226 +1 -2.05460087 +1
Cu -1.97291344 +1 4.03989881 +1 -4.22192389 +1
I -2.45952332 +1 1.36144843 +1 -4.24428578 +1
I -4.34240995 +1 5.38237420 +1 -4.20767481 +1
I -0.55239761 +1 4.71610893 +1 -6.44123356 +1
Cu -3.88334413 +1 0.71042164 +1 -6.47525593 +1
Cu -3.87522723 +1 0.68198351 +1 -2.02318423 +1
Cu -0.09245966 +1 0.01366974 +1 -4.25828525 +1
I -0.54389011 +1 4.68342270 +1 -1.99893320 +1
Cu 3.72428259 +1 6.70013678 +1 -4.21217370 +1
I 3.23606892 +1 4.02397565 +1 -4.23826541 +1
I 1.36213710 +1 8.04524484 +1 -4.20082309 +1
I 5.14202264 +1 7.37581037 +1 -6.42965148 +1
Cu 1.81422497 +1 3.36756989 +1 -6.46728755 +1
Cu 1.81937380 +1 3.33706562 +1 -2.01424202 +1
Cu 5.60083774 +1 2.67208888 +1 -4.24894248 +1
I 5.14754813 +1 7.34355459 +1 -1.99350258 +1
Cu -0.09647705 +1 0.05000213 +1 -8.70230909 +1
I -0.58023707 +1 -2.62691910 +1 -8.72159494 +1
I -2.46417211 +1 1.39309120 +1 -8.68473731 +1
I 1.32544425 +1 0.72473865 +1 -10.92304734 +1
Cu -2.00936502 +1 -3.27691653 +1 -10.94287124 +1
Cu -2.00159941 +1 -3.31210899 +1 -6.50456763 +1
Cu 1.77925326 +1 -3.98009550 +1 -8.73143695 +1
I 1.32669821 +1 0.69624405 +1 -6.47591532 +1
Cu 5.60372243 +1 2.71169153 +1 -8.69216834 +1
I 5.11311802 +1 0.03544393 +1 -8.71562602 +1
I 3.23788670 +1 4.05228489 +1 -8.67467718 +1
I 7.01536101 +1 3.38107996 +1 -10.91607196 +1
Cu 3.68550472 +1 -0.61929596 +1 -10.93534415 +1
Cu 3.69384914 +1 -0.65198273 +1 -6.49578457 +1
Cu 7.47275280 +1 -1.31827534 +1 -8.72318526 +1
I 7.02369427 +1 3.35237994 +1 -6.46481921 +1
Tv 11.38213873 +1 5.31729439 +1 0.02041996 +1
Tv 3.73864208 +1 -7.97266379 +1 -8.94949166 +1
Tv -3.77029804 +1 8.10722593 +1 -8.81308315 +1