SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:42:19 2021
No. of days remaining = 364
Empirical Formula: O40 Ti24 = 64 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(iii,iv) oxide (Ti3O5) (ICSD 75193)
h=-587.8 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4634.31816 KCAL/MOL = -19389.98720 KJ/MOL
H.o.F. per unit cell = -579.28977 KCAL, for 8 unit cells, unit cell = O5 Ti3
TOTAL ENERGY = -13854.00650 EV
ELECTRONIC ENERGY = -37628740.26470 EV
CORE-CORE REPULSION = 37614886.25820 EV
VOLUME OF UNIT CELL = 418.634 CUBIC ANGSTROMS
DENSITY = 3.549 GRAMS/CC
A = 10.554 ANGSTROMS
B = 3.690 ANGSTROMS
C = 10.749 ANGSTROMS
ALPHA = 90.162 DEGREES
BETA = 89.970 DEGREES
GAMMA = 89.948 DEGREES
VOLUME OF CLUSTER = 837.26837 ANGSTROMS**3 = 504.214 CM**3/MOLE
GRADIENT NORM = 4.62099 = 0.57762 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 4.217586 EV
HOMO LUMO ENERGIES (EV) = -4.218 -0.686
MOLECULAR WEIGHT = 1789.5760
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: 0.01 GPa
Tv( 67) Pressure: 0.04 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 10 MINUTES AND 0.825 SECONDS
COMPUTATION TIME = 9 MINUTES AND 50.654 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(iii,iv) oxide (Ti3O5) (ICSD 75193)
h=-587.8 hr=crc
Ti -0.28670734 +1 -0.27435020 +1 -0.20585097 +1
Ti -6.26012967 +1 1.28110816 +1 0.73957584 +1
Ti 3.78164169 +1 1.78675939 +1 3.17569815 +1
Ti -2.19088293 +1 3.34357174 +1 4.11961051 +1
Ti -3.86851634 +1 -0.85374022 +1 -0.54210174 +1
Ti -2.68037837 +1 1.85638615 +1 1.07580282 +1
Ti 0.20143351 +1 1.21030423 +1 2.84026587 +1
Ti 1.39032764 +1 3.92189493 +1 4.45541650 +1
Ti -1.47940078 +1 -3.23228594 +1 -1.96914720 +1
Ti 1.81556675 +1 -2.62045019 +1 -1.61465459 +1
Ti 2.58933507 +1 -1.17029132 +1 1.40971175 +1
Ti 5.88588986 +1 -0.55794406 +1 1.76551887 +1
O -3.57636875 +1 -2.71051345 +1 -1.65562595 +1
O -2.97021882 +1 3.71527220 +1 2.19148036 +1
O 0.49365296 +1 -0.64578772 +1 1.72611427 +1
O 1.09783267 +1 5.77633800 +1 5.56975858 +1
O -4.39152400 +1 1.05070543 +1 0.59742112 +1
O -2.15923885 +1 -0.04599620 +1 -0.06529102 +1
O -0.31888697 +1 3.11556707 +1 3.97940639 +1
O 1.90938653 +1 2.01606073 +1 3.31778513 +1
O 0.63633195 +1 -3.95340527 +1 -2.41037479 +1
O -0.29906211 +1 -1.89950597 +1 -1.17469292 +1
O 4.70401082 +1 -1.89094480 +1 0.97143302 +1
O 3.76919079 +1 0.16339827 +1 2.20590959 +1
O -6.11489087 +1 -0.63658594 +1 -0.41162041 +1
O -0.43497500 +1 1.64286233 +1 0.94783996 +1
O -2.04396521 +1 1.42644093 +1 2.97185616 +1
O -4.50960166 +1 -2.32005440 +1 0.72884280 +1
O -1.56535055 +1 -5.16825234 +1 -3.13374928 +1
O 1.90403941 +1 -0.68386419 +1 -0.45046717 +1
O 2.50474190 +1 -3.10755030 +1 0.24754803 +1
O -2.17337395 +1 -4.64767547 +1 -0.66779380 +1
Ti -0.27989215 +1 1.62509335 +1 -3.36881115 +1
Ti -6.25261968 +1 3.17944833 +1 -2.42195365 +1
Ti 3.78840436 +1 3.68811737 +1 0.00859768 +1
Ti -2.18430754 +1 5.24095878 +1 0.95821476 +1
Ti -3.85999348 +1 1.04905598 +1 -3.70381354 +1
Ti -2.67113830 +1 3.75966647 +1 -2.08738738 +1
Ti 0.20710450 +1 3.10851065 +1 -0.32350040 +1
Ti 1.39619794 +1 5.81987696 +1 1.28942406 +1
Ti -1.47162068 +1 -1.33238743 +1 -5.13362370 +1
Ti 1.82110758 +1 -0.71957020 +1 -4.77773721 +1
Ti 2.59696607 +1 0.72943891 +1 -1.75333903 +1
Ti 5.89128944 +1 1.34165843 +1 -1.39932136 +1
O -3.56772788 +1 -0.80722996 +1 -4.81906348 +1
O -2.96487816 +1 5.61488055 +1 -0.97404307 +1
O 0.50075598 +1 1.25415028 +1 -1.43938900 +1
O 1.10377531 +1 7.67592668 +1 2.40589129 +1
O -4.37932689 +1 2.95447601 +1 -2.56257488 +1
O -2.15161274 +1 1.85488738 +1 -3.22607868 +1
O -0.31249938 +1 5.01174728 +1 0.81372100 +1
O 1.91592893 +1 3.91309898 +1 0.15001814 +1
O 0.64866021 +1 -2.05542809 +1 -5.57039490 +1
O -0.28987464 +1 0.00064952 +1 -4.33987760 +1
O 4.71337538 +1 0.00710426 +1 -2.19202358 +1
O 3.77601317 +1 2.06340640 +1 -0.96117421 +1
O -6.10430286 +1 1.26679084 +1 -3.57378974 +1
O -0.42859913 +1 3.54371190 +1 -2.21517265 +1
O -2.03978724 +1 3.32654932 +1 -0.19458669 +1
O -4.50308387 +1 -0.42139995 +1 -2.43567020 +1
O -1.55641607 +1 -3.26646434 +1 -6.29681948 +1
O 1.90739125 +1 1.21386212 +1 -3.61736236 +1
O 2.51101780 +1 -1.20768687 +1 -2.91769533 +1
O -2.16627978 +1 -2.74592300 +1 -3.83088662 +1
Tv 6.88392997 +1 -6.85814596 +1 -4.11850919 +1
Tv 0.01068589 +1 3.80011500 +1 -6.32726402 +1
Tv -8.14367103 +1 -6.02355253 +1 -3.59597126 +1