SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:24:06 2021
No. of days remaining = 364
Empirical Formula: V16 F80 = 96 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(V) pentafluoride (VF5)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6804.89527 KCAL/MOL = -28471.68180 KJ/MOL
H.o.F. per unit cell = -425.30595 KCAL, for 16 unit cells, unit cell = V1 F5
TOTAL ENERGY = -39375.05229 EV
ELECTRONIC ENERGY = -198116002.78558 EV
CORE-CORE REPULSION = 198076627.73329 EV
VOLUME OF UNIT CELL = 368.221 CUBIC ANGSTROMS
DENSITY = 5.265 GRAMS/CC
A = 13.011 ANGSTROMS
B = 5.777 ANGSTROMS
C = 4.942 ANGSTROMS
ALPHA = 94.370 DEGREES
BETA = 95.897 DEGREES
GAMMA = 87.812 DEGREES
VOLUME OF CLUSTER = 736.44260 ANGSTROMS**3 = 443.496 CM**3/MOLE
GRADIENT NORM = 4.86246 = 0.49627 PER ATOM
NO. OF FILLED LEVELS = 320
IONIZATION POTENTIAL = 7.476615 EV
HOMO LUMO ENERGIES (EV) = -7.477 3.472
MOLECULAR WEIGHT = 2334.9360
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.08 GPa
Tv( 98) Pressure: -0.03 GPa
Tv( 99) Pressure: -0.06 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 13 MINUTES AND 30.928 SECONDS
COMPUTATION TIME = 13 MINUTES AND 16.081 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(V) pentafluoride (VF5)
V -0.49585924 +1 -0.29182305 +1 0.86890293 +1
F -5.07538279 +1 2.07493119 +1 -0.35238103 +1
F 2.00673113 +1 -0.33571121 +1 4.16721150 +1
F -0.19931612 +1 -2.19064865 +1 0.67948762 +1
F 3.09125970 +1 -3.49713467 +1 2.89594978 +1
F -1.01727969 +1 1.05963235 +1 2.49550259 +1
F -6.65713025 +1 -2.50732828 +1 -5.40405525 +1
F -4.79872876 +1 3.71158357 +1 1.38377551 +1
F -3.95608481 +1 -0.24131582 +1 1.57038615 +1
F -6.34020180 +1 -1.56990576 +1 -1.87507192 +1
F 0.81709743 +1 0.36924513 +1 -0.51003926 +1
F 2.57076932 +1 0.38341041 +1 2.28401623 +1
F -0.62835682 +1 2.28017409 +1 0.63234327 +1
F 2.01670264 +1 -1.30786021 +1 0.80881892 +1
F -4.52203156 +1 2.91151450 +1 3.37451934 +1
F -6.65425922 +1 -3.40178802 +1 -3.39161148 +1
F -8.33589372 +1 0.57294684 +1 1.07949950 +1
F -2.76995213 +1 -3.37580917 +1 0.06274971 +1
F 2.52410618 +1 4.03307008 +1 2.98956395 +1
F -2.16422297 +1 -2.29658205 +1 -3.81158399 +1
F 3.01840859 +1 1.11868776 +1 0.38174837 +1
F -2.13084804 +1 -0.17104319 +1 -2.13219010 +1
F -8.38073922 +1 -2.20285860 +1 -2.37284811 +1
F -3.08504641 +1 -2.25173305 +1 3.60937817 +1
F -5.35122375 +1 -2.39349523 +1 1.93181837 +1
F -5.42442021 +1 -0.01929970 +1 -0.05084966 +1
F 1.06930051 +1 -0.52848219 +1 -2.65254902 +1
F 0.45872217 +1 3.19781746 +1 2.27864801 +1
F 0.60115269 +1 -0.92754059 +1 2.35554090 +1
F 0.83745844 +1 1.00250823 +1 1.43542681 +1
F -5.24208848 +1 -1.00021565 +1 -3.65730044 +1
F -6.45468595 +1 1.61622927 +1 1.40427322 +1
V 2.67135141 +1 -1.53629055 +1 2.61713104 +1
V -7.06531390 +1 -1.40797141 +1 -3.71857921 +1
V -4.38324652 +1 1.78978276 +1 1.35742005 +1
V -3.48455522 +1 -2.08962101 +1 1.78548832 +1
V -7.18276174 +1 -0.41017147 +1 -0.35704098 +1
V -0.67593752 +1 -1.19874616 +1 -2.98023152 +1
V 2.21987607 +1 2.39849379 +1 2.09014660 +1
F 4.34891256 +1 -0.69208610 +1 2.63125252 +1
F -1.51158876 +1 0.65969930 +1 -0.19130842 +1
F -8.47937881 +1 -2.70278375 +1 -4.31958358 +1
F -2.93029989 +1 2.69991363 +1 0.41843892 +1
F -2.33648344 +1 -1.29455098 +1 0.34130393 +1
F -7.91545651 +1 -0.20851454 +1 -2.12120895 +1
F -0.42466178 +1 -1.20163843 +1 -1.08416266 +1
F 3.43215275 +1 1.89838746 +1 3.53999879 +1
F -7.17115160 +1 0.61714491 +1 -3.88729248 +1
V 0.25353453 +1 -4.84017025 +1 -2.46911225 +1
F -4.38073506 +1 -2.86381472 +1 -3.30148656 +1
F 3.04262854 +1 -5.19160684 +1 1.39170496 +1
F 0.53455441 +1 -6.71489938 +1 -2.20430265 +1
F 3.60181939 +1 -8.01751355 +1 -1.04724711 +1
F -0.65578218 +1 -3.79875922 +1 -0.94954505 +1
F -5.67960856 +1 -7.30183222 +1 -8.63064908 +1
F -4.00331770 +1 -1.12437854 +1 -1.86827431 +1
F -3.52814937 +1 -4.98050807 +1 -1.27431923 +1
F -5.74132354 +1 -6.10417899 +1 -5.59863125 +1
F 1.00366516 +1 -4.52645742 +1 -4.38078453 +1
F 3.16714413 +1 -4.26882219 +1 -0.49910894 +1
F 0.31526696 +1 -2.81186723 +1 -2.60253065 +1
F 2.63549430 +1 -6.06333088 +1 -1.55339395 +1
F -4.37022140 +1 -1.90201276 +1 0.00319074 +1
F -6.06314873 +1 -8.13522134 +1 -6.81084168 +1
F -7.79762038 +1 -3.72683665 +1 -1.19295847 +1
F -1.72500779 +1 -8.17276088 +1 -3.64017170 +1
F 4.20289364 +1 -0.67979368 +1 0.48233783 +1
F -0.76037870 +1 -7.60173588 +1 -7.91412236 +1
F 4.32555184 +1 -3.73497702 +1 -2.34092550 +1
F -1.67011167 +1 -4.83104452 +1 -5.49678047 +1
F -7.04965221 +1 -7.02229074 +1 -4.34543368 +1
F -2.42114779 +1 -7.16635037 +1 0.84144624 +1
F -4.71853029 +1 -7.10355775 +1 -0.95503465 +1
F -4.77220144 +1 -5.21341950 +1 -3.14209778 +1
F 1.87697536 +1 -5.21604854 +1 -6.64359690 +1
F 1.35438557 +1 -2.85447680 +1 -0.74917450 +1
F 0.89784980 +1 -5.08594187 +1 -0.64820300 +1
F 2.15207999 +1 -4.29356138 +1 -2.66624628 +1
F -4.38803104 +1 -5.70965791 +1 -7.27041264 +1
F -5.57980768 +1 -3.49896983 +1 -1.53357894 +1
V 3.74586999 +1 -6.39003056 +1 -0.16221461 +1
V -6.55704636 +1 -6.15591988 +1 -7.24556602 +1
V -3.72553870 +1 -3.04676530 +1 -1.54811150 +1
V -2.86795702 +1 -6.83522242 +1 -1.01228617 +1
V -6.57724792 +1 -5.38126988 +1 -3.41790024 +1
V 0.17978605 +1 -5.70024577 +1 -5.81731656 +1
V 3.12737094 +1 -2.42296101 +1 -0.71022993 +1
F 5.00379318 +1 -5.65614428 +1 -1.51644598 +1
F -0.91386890 +1 -4.03739297 +1 -3.70062705 +1
F -7.97107787 +1 -7.12567452 +1 -6.21531821 +1
F -1.99067082 +1 -2.41290082 +1 -1.79597089 +1
F -1.43660340 +1 -5.64039927 +1 -1.95767044 +1
F -7.60542165 +1 -4.93135470 +1 -5.00129051 +1
F -0.44294661 +1 -6.14098836 +1 -4.01847401 +1
F 3.70488716 +1 -2.64714741 +1 1.14027482 +1
F -6.27411922 +1 -4.26796738 +1 -6.72343078 +1
Tv 12.96561687 +1 0.74611169 +1 0.78715070 +1
Tv 1.37488951 +1 -9.63793543 +1 -6.22060671 +1
Tv -0.43881028 +1 2.93797284 +1 -3.94956430 +1