SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:21:41 2021
No. of days remaining = 364
Empirical Formula: O32 Zn8 Cr16 = 56 atoms
UHF MS=24 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zincochromite
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3281.73117 KCAL/MOL = -13730.76322 KJ/MOL
H.o.F. per unit cell = -410.21640 KCAL, for 8 unit cells, unit cell = O4 Zn1 Cr2
TOTAL ENERGY = -14083.18746 EV
ELECTRONIC ENERGY = -39049736.99225 EV
CORE-CORE REPULSION = 39035653.80479 EV
VOLUME OF UNIT CELL = 608.850 CUBIC ANGSTROMS
DENSITY = 5.092 GRAMS/CC
A = 8.488 ANGSTROMS
B = 8.471 ANGSTROMS
C = 8.467 ANGSTROMS
ALPHA = 89.703 DEGREES
BETA = 90.011 DEGREES
GAMMA = 90.014 DEGREES
GRADIENT NORM = 4.88752 = 0.65312 PER ATOM
(SZ) = 24.000000
(S**2) = 600.218051
NO. OF ALPHA ELECTRONS = 176
NO. OF BETA ELECTRONS = 128
IONIZATION POTENTIAL = 4.994700 EV
ALPHA SOMO LUMO (EV) = -4.995 0.017
BETA SOMO LUMO (EV) = -8.865 -4.030
MOLECULAR WEIGHT = 1866.9568
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.09 GPa
Tv( 58) Pressure: 0.02 GPa
Tv( 59) Pressure: 0.06 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 6 MINUTES AND 32.232 SECONDS
COMPUTATION TIME = 6 MINUTES AND 25.355 SECONDS
FINAL GEOMETRY OBTAINED
UHF MS=24 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zincochromite
Zn -0.09890900 +1 0.09625199 +1 0.11886144 +1
O 1.20456485 +1 -3.00268780 +1 -2.96116186 +1
Cr 1.03583679 +1 -1.06210293 +1 -3.13525490 +1
Zn -2.15279551 +1 2.15850905 +1 2.18171350 +1
O -0.92480944 +1 0.92427063 +1 -5.07385449 +1
Cr -1.06646739 +1 1.07592584 +1 -3.10557734 +1
Zn 4.26306766 +1 0.09503161 +1 -4.26314626 +1
O 3.00308071 +1 1.23551267 +1 -5.42513070 +1
Cr 1.04020913 +1 1.07700309 +1 -5.23627858 +1
O -1.25589740 +1 1.23178990 +1 -1.14248847 +1
O -1.25511982 +1 -2.98500294 +1 -5.41157722 +1
Cr -1.09023727 +1 -1.03250066 +1 -5.23828418 +1
Zn -0.03645738 +1 -4.21835733 +1 -4.18998028 +1
O -1.21290238 +1 3.04787972 +1 -2.96655679 +1
O 1.17677983 +1 3.05048165 +1 -5.37114776 +1
O 1.16271456 +1 1.24833817 +1 -7.20413718 +1
O -3.03925773 +1 1.23864216 +1 -2.98079186 +1
O -3.07330522 +1 -1.15940093 +1 -5.39461544 +1
O 1.27869852 +1 -1.21203685 +1 -1.13454220 +1
O 0.89507739 +1 -0.90057513 +1 -5.08823867 +1
O 5.11107231 +1 -5.11396751 +1 -5.14252115 +1
O 5.07532247 +1 0.93887657 +1 0.90771919 +1
O 0.89136285 +1 0.90452674 +1 -3.27250839 +1
O -0.92186670 +1 -0.90126402 +1 -3.25734367 +1
O -0.96810836 +1 -5.10643828 +1 0.95897394 +1
O 3.03216779 +1 -1.21227723 +1 -2.88179236 +1
O -1.25675267 +1 -1.15616179 +1 -7.22190368 +1
Cr 0.98135339 +1 -5.26434071 +1 1.14693635 +1
Cr 5.24473632 +1 -0.99792383 +1 1.08926641 +1
Cr 5.30519287 +1 -5.27682524 +1 -3.19322541 +1
Cr -1.12106498 +1 -3.13457803 +1 1.08865661 +1
Cr 3.16746901 +1 -3.18653883 +1 -3.11738319 +1
Cr 3.11626420 +1 1.13040827 +1 1.06902180 +1
Cr 1.03868726 +1 -3.18607978 +1 -1.00321924 +1
Cr 5.23603144 +1 1.11479312 +1 -1.05459762 +1
Cr 5.24480279 +1 -3.14289722 +1 -5.29070420 +1
Cr -1.09224122 +1 -5.28093098 +1 -1.00423116 +1
Cr 3.14297397 +1 -5.27854648 +1 -5.25417714 +1
Cr 3.13547636 +1 -1.03339163 +1 -1.01884740 +1
Zn -2.09450988 +1 -2.15139294 +1 -2.12277162 +1
O -0.93358077 +1 -3.29988962 +1 -0.87237831 +1
Zn 4.20051562 +1 -4.23495586 +1 0.03130935 +1
O 2.99732996 +1 -3.00139416 +1 -1.16286850 +1
O 5.39620405 +1 -2.96295797 +1 -7.24932309 +1
O 5.41268283 +1 -5.42811634 +1 -1.20967247 +1
O 0.87044789 +1 -5.12788144 +1 -0.84111913 +1
O 4.99606500 +1 -0.85766553 +1 -0.91422157 +1
O 5.12864833 +1 -3.30399811 +1 -3.31782878 +1
O 0.85222313 +1 -3.29503458 +1 0.96411359 +1
O 2.97444684 +1 -5.41255936 +1 -7.21971044 +1
Zn 2.07795562 +1 2.17065104 +1 -2.08065771 +1
O 3.27904043 +1 0.93562575 +1 -0.88596418 +1
O 3.24668080 +1 -0.84804895 +1 0.83760419 +1
O 3.31823325 +1 -5.13052575 +1 -3.29516095 +1
Zn 2.01486319 +1 -2.16200017 +1 2.21631343 +1
O 3.28368766 +1 -3.30016499 +1 -5.09210497 +1
Tv 0.00119262 +1 8.48818425 +1 0.00621114 +1
Tv 0.00916721 +1 0.00408465 +1 -8.47135657 +1
Tv 8.46729267 +1 -0.00286119 +1 -0.03466018 +1