SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:30:14 2021
No. of days remaining = 363
Empirical Formula: O80 Nb32 = 112 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) pentoxide (Nb2O5) (ICSD 71317)
h=-454.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6906.78171 KCAL/MOL = -28897.97467 KJ/MOL
H.o.F. per unit cell = -431.67386 KCAL, for 16 unit cells, unit cell = O5 Nb2
TOTAL ENERGY = -28142.01720 EV
ELECTRONIC ENERGY = -114919076.06280 EV
CORE-CORE REPULSION = 114890934.04559 EV
VOLUME OF UNIT CELL = 295.028 CUBIC ANGSTROMS
DENSITY = 5.984 GRAMS/CC
A = 5.545 ANGSTROMS
B = 4.602 ANGSTROMS
C = 12.377 ANGSTROMS
ALPHA = 89.898 DEGREES
BETA = 110.941 DEGREES
GAMMA = 89.981 DEGREES
VOLUME OF CLUSTER = 1180.11075 ANGSTROMS**3 = 710.679 CM**3/MOLE
GRADIENT NORM = 19.75488 = 1.86666 PER ATOM
NO. OF FILLED LEVELS = 320
IONIZATION POTENTIAL = 5.216648 EV
HOMO LUMO ENERGIES (EV) = -5.217 2.174
MOLECULAR WEIGHT = 4252.9568
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.75 GPa
Tv( 114) Pressure: 0.56 GPa
Tv( 115) Pressure: 0.79 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 28 MINUTES AND 9.750 SECONDS
COMPUTATION TIME = 27 MINUTES AND 53.815 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) pentoxide (Nb2O5) (ICSD 71317)
h=-454.0 hr=crc
Nb 0.20494506 +1 0.28302870 +1 0.06038859 +1
Nb 3.50032353 +1 -0.26154060 +1 -0.15400163 +1
Nb 2.86000087 +1 0.30004098 +1 3.36322232 +1
Nb 1.17874945 +1 -3.25894134 +1 0.30237442 +1
Nb 6.49696371 +1 -1.41607391 +1 1.72804035 +1
Nb -2.46296716 +1 -1.40952508 +1 1.78843004 +1
Nb -1.77603198 +1 -2.05044378 +1 -1.64260864 +1
Nb 5.55868959 +1 1.96743746 +1 1.68811607 +1
O -4.15194244 +1 -0.66635374 +1 1.17591861 +1
O -3.54100741 +1 -2.79489835 +1 -1.05703646 +1
O 1.95933604 +1 1.06233724 +1 -0.46560398 +1
O 2.86242898 +1 -4.19396682 +1 0.61845369 +1
O -3.42646681 +1 -1.74698311 +1 3.46248913 +1
O 7.09680698 +1 -3.31053894 +1 1.93742577 +1
O 6.58268675 +1 -1.39138735 +1 3.62529938 +1
O -2.64676362 +1 -3.19056430 +1 1.31228251 +1
O 2.82545520 +1 -0.49334584 +1 1.68267511 +1
O 1.37917909 +1 -1.37886927 +1 0.04794896 +1
O 0.08467104 +1 0.62725080 +1 1.87108431 +1
O 3.73406489 +1 -2.03061809 +1 -0.74253710 +1
O -1.30390111 +1 -1.05474903 +1 0.26057311 +1
O 5.15048374 +1 -0.18038875 +1 0.91290194 +1
O 4.49721368 +1 1.45009367 +1 3.24953202 +1
O -0.55740422 +1 -3.35219888 +1 -0.87675350 +1
O 4.59364477 +1 0.29198456 +1 -1.69221695 +1
O -0.98057111 +1 1.62106394 +1 -0.65588386 +1
O -0.22810050 +1 -0.75745655 +1 -1.80545527 +1
O 3.93843172 +1 1.87930692 +1 0.59554944 +1
Nb -1.51405660 +1 4.25994133 +1 3.54340057 +1
Nb 1.78134542 +1 3.70813804 +1 3.32153630 +1
Nb 1.12499103 +1 4.26045301 +1 6.83590535 +1
Nb -0.53696216 +1 0.70361481 +1 3.77551603 +1
Nb 4.77794295 +1 2.54795920 +1 5.20362801 +1
Nb -4.17937340 +1 2.54317666 +1 5.26929373 +1
Nb -3.49284551 +1 1.92126393 +1 1.84408668 +1
Nb 3.83289060 +1 5.93783444 +1 5.17838544 +1
O -5.87007561 +1 3.29873406 +1 4.66305271 +1
O -5.26512041 +1 1.18245509 +1 2.39600596 +1
O 0.24418075 +1 5.04373470 +1 3.01014782 +1
O 1.13790827 +1 -0.25300286 +1 4.07110823 +1
O -5.11801684 +1 2.18102151 +1 6.94315667 +1
O 5.39581847 +1 0.65059757 +1 5.38630580 +1
O 4.87970059 +1 2.52629541 +1 7.10622244 +1
O -4.30291580 +1 0.77650645 +1 4.71585865 +1
O 1.06378872 +1 3.49532247 +1 5.14542164 +1
O -0.37375463 +1 2.58998963 +1 3.52453488 +1
O -1.62943272 +1 4.60404463 +1 5.35430632 +1
O 1.95598957 +1 1.92408019 +1 2.77520985 +1
O -3.05417054 +1 2.96221937 +1 3.73046083 +1
O 3.41052266 +1 3.77620277 +1 4.40902890 +1
O 2.78916406 +1 5.37906972 +1 6.72605973 +1
O -2.28604173 +1 0.61406593 +1 2.60955528 +1
O 2.88180719 +1 4.23596003 +1 1.78608577 +1
O -2.70362509 +1 5.59731986 +1 2.81572686 +1
O -1.94834950 +1 3.21590069 +1 1.67082647 +1
O 2.23864416 +1 5.86773371 +1 4.05884609 +1
Nb 0.30389920 +1 3.23392647 +1 -3.22292600 +1
Nb 3.60671838 +1 2.93726553 +1 -3.73197803 +1
Nb 2.59802545 +1 3.15392590 +1 -0.18665003 +1
Nb 0.92322868 +1 -0.32826012 +1 -3.33180890 +1
Nb 6.23473231 +1 1.41394554 +1 -1.78522130 +1
Nb -2.72253256 +1 1.53180101 +1 -1.86614714 +1
Nb -1.74842397 +1 1.14028991 +1 -5.22069813 +1
Nb 5.58578108 +1 4.89590114 +1 -1.59187247 +1
O -4.42228013 +1 2.39176591 +1 -2.25185581 +1
O -3.29746164 +1 0.93332305 +1 -3.90030943 +1
O 1.84567153 +1 3.37651766 +1 -4.57280730 +1
O 2.63770217 +1 -0.96809930 +1 -2.68725995 +1
O -3.37858137 +1 1.60463330 +1 0.02478739 +1
O 7.12151006 +1 -0.21454033 +1 -1.18335137 +1
O 6.32373382 +1 2.21776201 +1 -0.11289297 +1
O -2.86064860 +1 -0.35204738 +1 -1.59448865 +1
O 2.43547198 +1 3.14360320 +1 -2.08837600 +1
O 0.95998820 +1 1.43755004 +1 -2.75252838 +1
O 0.10772638 +1 4.02332740 +1 -1.53037436 +1
O 3.70355398 +1 1.09563200 +1 -3.84933204 +1
O -1.34868144 +1 2.17190143 +1 -3.17331536 +1
O 5.13072528 +1 2.89789626 +1 -2.41279173 +1
O 4.35324401 +1 4.29141111 +1 -0.21557691 +1
O -0.72775325 +1 -0.34402001 +1 -4.48054448 +1
O 4.79753261 +1 3.50630924 +1 -5.14218466 +1
O -0.78999831 +1 4.70503931 +1 -3.93114746 +1
O -0.14793046 +1 2.25139336 +1 -5.27077325 +1
O 4.02501933 +1 4.91322006 +1 -2.88981497 +1
Nb -1.40312229 +1 7.19767577 +1 0.25599380 +1
Nb 1.89250291 +1 6.89591882 +1 -0.24656586 +1
Nb 0.86750918 +1 7.12049834 +1 3.28869213 +1
Nb -0.79671424 +1 3.62231898 +1 0.14496600 +1
Nb 4.51818617 +1 5.36944980 +1 1.69000847 +1
Nb -4.44029382 +1 5.49949208 +1 1.60441997 +1
Nb -3.45340186 +1 5.10816287 +1 -1.74223006 +1
Nb 3.85561127 +1 8.86115689 +1 1.87854003 +1
O -6.14921917 +1 6.34116335 +1 1.19881514 +1
O -5.00444725 +1 4.91391821 +1 -0.44749660 +1
O 0.14676768 +1 7.33811401 +1 -1.10052631 +1
O 0.91486563 +1 2.98079762 +1 0.79310271 +1
O -5.10589739 +1 5.55905257 +1 3.48674551 +1
O 5.40891959 +1 3.73595136 +1 2.27929883 +1
O 4.66831889 +1 6.09052829 +1 3.39048275 +1
O -4.58146586 +1 3.61782104 +1 1.84061150 +1
O 0.68264711 +1 7.13173049 +1 1.38534085 +1
O -0.75103082 +1 5.39358726 +1 0.70574440 +1
O -1.66560205 +1 8.01463503 +1 1.93157864 +1
O 1.99879945 +1 5.05385343 +1 -0.37082334 +1
O -3.06043483 +1 6.14406627 +1 0.30481483 +1
O 3.37593637 +1 6.85305201 +1 1.12408159 +1
O 2.61529042 +1 8.27951628 +1 3.25269454 +1
O -2.42503738 +1 3.60406745 +1 -1.03569146 +1
O 3.08517554 +1 7.44436670 +1 -1.65187152 +1
O -2.48298498 +1 8.66586080 +1 -0.48708477 +1
O -1.83445304 +1 6.20041731 +1 -1.77829140 +1
O 2.32318385 +1 8.87338705 +1 0.55079519 +1
Tv -3.45510118 +1 7.92304063 +1 6.94918389 +1
Tv 0.06913189 +1 6.08897518 +1 -6.90291782 +1
Tv 12.36230100 +1 -0.49838061 +1 -0.34529409 +1