SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:04:20 2021
No. of days remaining = 364
Empirical Formula: Te16 F64 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tellurium(iv) tetrafluoride (TeF4) (ICSD 85452)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5767.98344 KCAL/MOL = -24133.24273 KJ/MOL
H.o.F. per unit cell = -360.49897 KCAL, for 16 unit cells, unit cell = Te1 F4
TOTAL ENERGY = -34036.91634 EV
ELECTRONIC ENERGY = -141613520.54682 EV
CORE-CORE REPULSION = 141579483.63048 EV
VOLUME OF UNIT CELL = 179.310 CUBIC ANGSTROMS
DENSITY = 7.542 GRAMS/CC
A = 7.333 ANGSTROMS
B = 6.338 ANGSTROMS
C = 3.924 ANGSTROMS
ALPHA = 89.935 DEGREES
BETA = 100.520 DEGREES
GAMMA = 90.006 DEGREES
VOLUME OF CLUSTER = 717.24060 ANGSTROMS**3 = 431.932 CM**3/MOLE
GRADIENT NORM = 4.51940 = 0.50528 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 12.289391 EV
HOMO LUMO ENERGIES (EV) = -12.289 1.579
MOLECULAR WEIGHT = 3257.4976
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.01 GPa
Tv( 82) Pressure: -0.10 GPa
Tv( 83) Pressure: 0.07 GPa
SCF CALCULATIONS = 46
WALL-CLOCK TIME = 10 MINUTES AND 52.269 SECONDS
COMPUTATION TIME = 10 MINUTES AND 40.581 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tellurium(iv) tetrafluoride (TeF4) (ICSD 85452)
Te -0.04008583 +1 0.37686279 +1 -0.88174997 +1
Te -3.19798745 +1 -2.11906431 +1 0.05361915 +1
Te -0.56808407 +1 -4.31733994 +1 2.72996776 +1
Te -3.57285613 +1 1.73121748 +1 0.01804391 +1
F 0.68692501 +1 2.11893061 +1 0.83108116 +1
F -3.37380243 +1 -4.07716665 +1 0.54651111 +1
F 0.56485563 +1 -2.04589659 +1 2.41889886 +1
F -4.68390301 +1 0.89565830 +1 -1.45412838 +1
F -1.83207531 +1 -1.10320369 +1 1.22154858 +1
F -3.83877227 +1 -2.13686966 +1 2.01551798 +1
F 0.14015376 +1 -5.18082643 +1 -0.19373082 +1
F -2.66846643 +1 2.30667981 +1 -1.74523148 +1
F 0.26723579 +1 -0.23841548 +1 1.05676459 +1
F -5.21635697 +1 -1.89191627 +1 0.14313720 +1
F -0.72942888 +1 -3.38674778 +1 0.90112373 +1
F -2.01927678 +1 0.49441444 +1 -0.41966063 +1
F 1.95155201 +1 0.76696164 +1 -0.39187450 +1
F -4.22736425 +1 -3.15065498 +1 -1.35322279 +1
F -1.52623243 +1 -2.48670852 +1 3.01212408 +1
F -3.92875914 +1 -0.23094354 +1 0.37389809 +1
Te 2.49766882 +1 5.85748546 +1 1.03332951 +1
Te -0.65920994 +1 3.36208131 +1 1.96961182 +1
Te 1.97050674 +1 1.16194622 +1 4.64745527 +1
Te -1.03413845 +1 7.21480448 +1 1.93518048 +1
F 3.22020736 +1 7.60830743 +1 2.75810344 +1
F -0.83797617 +1 1.40400355 +1 2.46273883 +1
F 3.10447211 +1 3.43750261 +1 4.33331568 +1
F -2.14457400 +1 6.38288421 +1 0.45772588 +1
F 0.71014129 +1 4.38092876 +1 3.12943380 +1
F -1.29767064 +1 3.34401003 +1 3.92912648 +1
F 2.67356003 +1 0.29919701 +1 1.72300310 +1
F -0.13284914 +1 7.79206515 +1 0.17184514 +1
F 2.80438421 +1 5.24727995 +1 2.97436613 +1
F -2.67924099 +1 3.59077831 +1 2.05830655 +1
F 1.81212319 +1 2.09432652 +1 2.81750204 +1
F 0.51808879 +1 5.97952237 +1 1.48968234 +1
F 4.48203364 +1 6.24975860 +1 1.53764489 +1
F -1.69028807 +1 2.33457866 +1 0.56410515 +1
F 1.00801006 +1 2.99313375 +1 4.92316416 +1
F -1.38996439 +1 5.25057510 +1 2.28527383 +1
Te 0.73276611 +1 1.33202095 +1 -4.60867103 +1
Te -2.42561094 +1 -1.16430291 +1 -3.67227872 +1
Te 0.20546228 +1 -3.36158799 +1 -0.99578406 +1
Te -2.79913532 +1 2.68698368 +1 -3.70869612 +1
F 1.45952075 +1 3.07288958 +1 -2.89554506 +1
F -2.60707231 +1 -3.12383844 +1 -3.18642711 +1
F 1.33887695 +1 -1.09148447 +1 -1.30519852 +1
F -3.90990644 +1 1.85293754 +1 -5.18263287 +1
F -1.05823184 +1 -0.15215187 +1 -2.50587939 +1
F -3.06757518 +1 -1.18378631 +1 -1.71261659 +1
F 0.91094482 +1 -4.22710367 +1 -3.92236772 +1
F -1.89496729 +1 3.26268572 +1 -5.47157231 +1
F 1.04041791 +1 0.71495123 +1 -2.67034963 +1
F -4.44406962 +1 -0.93566108 +1 -3.58472073 +1
F 0.04763582 +1 -2.43238628 +1 -2.82565766 +1
F -1.24452757 +1 1.44914337 +1 -4.14359826 +1
F 2.72458566 +1 1.72045499 +1 -4.11678690 +1
F -3.45393146 +1 -2.19196696 +1 -5.08381980 +1
F -0.75329300 +1 -1.53103797 +1 -0.71227639 +1
F -3.15534087 +1 0.72330387 +1 -3.35362716 +1
Te 3.27122031 +1 6.81266812 +1 -2.69402940 +1
Te 0.11430570 +1 4.31645273 +1 -1.75623757 +1
Te 2.74372698 +1 2.11759090 +1 0.92093150 +1
Te -0.26078782 +1 8.16964328 +1 -1.79237023 +1
F 3.99451996 +1 8.55905153 +1 -0.96213575 +1
F -0.06621414 +1 2.35896016 +1 -1.26578529 +1
F 3.87822745 +1 4.39365668 +1 0.60569625 +1
F -1.37101591 +1 7.33627428 +1 -3.26799683 +1
F 1.48182125 +1 5.33314455 +1 -0.59492223 +1
F -0.52480223 +1 4.29668440 +1 0.20233117 +1
F 3.44923425 +1 1.25489835 +1 -2.00231619 +1
F 0.63983667 +1 8.74450864 +1 -3.55582115 +1
F 3.57604099 +1 6.19932972 +1 -0.75275542 +1
F -1.90495139 +1 4.54442910 +1 -1.66691809 +1
F 2.58461161 +1 3.04965885 +1 -0.90915402 +1
F 1.29269569 +1 6.93370244 +1 -2.23354843 +1
F 5.25619705 +1 7.20477370 +1 -2.18981964 +1
F -0.91607939 +1 3.29081017 +1 -3.16401382 +1
F 1.78426521 +1 3.94807740 +1 1.19813834 +1
F -0.61581133 +1 6.20514928 +1 -1.44073769 +1
Tv 6.19030564 +1 -3.49515534 +1 1.79747253 +1
Tv 5.07073816 +1 10.96261366 +1 3.84795858 +1
Tv 1.54601784 +1 1.91133337 +1 -7.45313824 +1