SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:26:22 2021
No. of days remaining = 364
Empirical Formula: Tc16 Cl64 = 80 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Technetium(iv) tetrachloride (TcCl4) (ICSD 26055)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -243.11308 KCAL/MOL = -1017.18513 KJ/MOL
H.o.F. per unit cell = -15.19457 KCAL, for 16 unit cells, unit cell = Tc1 Cl4
TOTAL ENERGY = -20457.16084 EV
ELECTRONIC ENERGY = -56057802.97115 EV
CORE-CORE REPULSION = 56037345.81031 EV
VOLUME OF UNIT CELL = 886.730 CUBIC ANGSTROMS
DENSITY = 3.606 GRAMS/CC
A = 5.547 ANGSTROMS
B = 13.894 ANGSTROMS
C = 11.505 ANGSTROMS
ALPHA = 90.029 DEGREES
BETA = 89.881 DEGREES
GAMMA = 89.701 DEGREES
VOLUME OF CLUSTER = 1773.46019 ANGSTROMS**3 = 1068.002 CM**3/MOLE
GRADIENT NORM = 4.84761 = 0.54198 PER ATOM
NO. OF FILLED LEVELS = 280
IONIZATION POTENTIAL = 8.149798 EV
HOMO LUMO ENERGIES (EV) = -8.150 -3.602
MOLECULAR WEIGHT = 3851.4912
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.03 GPa
Tv( 82) Pressure: -0.05 GPa
Tv( 83) Pressure: 0.04 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 1 HOUR 43 MINUTES AND 43.916 SECONDS
COMPUTATION TIME = 1 HOUR 41 MINUTES AND 41.811 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Technetium(iv) tetrachloride (TcCl4) (ICSD 26055)
Tc 0.10494646 +1 -0.49856022 +1 -0.26115492 +1
Tc 6.40884415 +1 1.06231620 +1 -0.06722617 +1
Tc 0.22112632 +1 -6.31180916 +1 5.26007121 +1
Tc -4.09770554 +1 -2.05645466 +1 2.72111958 +1
Tc 1.75351419 +1 -4.52519002 +1 1.66222420 +1
Tc -4.72767671 +1 -6.07215846 +1 1.37010780 +1
Tc 0.58308798 +1 3.53028884 +1 1.10120226 +1
Tc 5.01342145 +1 -0.72036100 +1 3.57675020 +1
Cl -0.21535891 +1 0.98940160 +1 -2.16978374 +1
Cl 4.08125356 +1 -0.85030559 +1 1.51046079 +1
Cl 1.73078112 +1 -4.48932138 +1 5.86823615 +1
Cl -3.59662067 +1 -5.37825552 +1 3.21221745 +1
Cl 1.91010752 +1 -7.08166390 +1 3.95383852 +1
Cl -2.90163414 +1 -5.07553702 +1 0.09061210 +1
Cl -1.40969066 +1 0.79200650 +1 0.83279813 +1
Cl 4.34200835 +1 1.62546744 +1 3.57129569 +1
Cl 1.54742014 +1 1.36977869 +1 0.35708966 +1
Cl 6.21770928 +1 -0.01767378 +1 5.35834818 +1
Cl -0.04264467 +1 -4.81805499 +1 3.34198778 +1
Cl 4.15363122 +1 -6.38443621 +1 7.47550611 +1
Cl -1.26951155 +1 -4.93661322 +1 6.26105349 +1
Cl 5.39440221 +1 -6.25974774 +1 4.53390102 +1
Cl 0.93625423 +1 1.07412952 +1 3.45833609 +1
Cl 6.80750780 +1 0.28376353 +1 2.25319329 +1
Cl -1.56145489 +1 -1.74545778 +1 -1.14430615 +1
Cl 4.76954143 +1 2.59859056 +1 0.42407831 +1
Cl 1.06959268 +1 -7.39058590 +1 7.06041426 +1
Cl -2.01596287 +1 -2.34725661 +1 1.79178790 +1
Cl 3.39035495 +1 -3.73828022 +1 3.06939777 +1
Cl -3.53332767 +1 -7.99167496 +1 1.29308585 +1
Cl -0.57636868 +1 3.99985028 +1 -0.82723418 +1
Cl 3.02561482 +1 -1.14331877 +1 4.56773092 +1
Cl 1.01507212 +1 -1.55320292 +1 1.53949079 +1
Cl 8.49483589 +1 0.75872156 +1 -1.00046425 +1
Cl -1.51008330 +1 -7.46666408 +1 4.33157829 +1
Cl -5.71251466 +1 -0.47660033 +1 3.17018943 +1
Cl 0.56038766 +1 -4.01846971 +1 -0.24163390 +1
Cl -6.76520624 +1 -6.42170792 +1 2.33059512 +1
Cl 2.23950131 +1 4.32183072 +1 2.49552858 +1
Cl 6.28462962 +1 -2.60674633 +1 3.51588895 +1
Tc 1.01173984 +1 -2.76420683 +1 -5.24541796 +1
Tc 7.34924156 +1 -1.17770146 +1 -5.02274862 +1
Tc 1.15016187 +1 -8.54110874 +1 0.27191059 +1
Tc -3.17708889 +1 -4.28518551 +1 -2.24660499 +1
Tc 2.68392046 +1 -6.78505665 +1 -3.33848358 +1
Tc -3.80594387 +1 -8.29485208 +1 -3.61400098 +1
Tc 1.53617993 +1 1.26899098 +1 -3.90012067 +1
Tc 5.90387457 +1 -2.97931177 +1 -1.39885992 +1
Cl 0.67369119 +1 -1.25774413 +1 -7.13700600 +1
Cl 4.98615349 +1 -3.11723233 +1 -3.46892559 +1
Cl 2.63966056 +1 -6.71123811 +1 0.89465776 +1
Cl -2.67211607 +1 -7.60882202 +1 -1.77076496 +1
Cl 2.84946674 +1 -9.30388502 +1 -1.02641264 +1
Cl -1.99013377 +1 -7.30808852 +1 -4.91285050 +1
Cl -0.49620121 +1 -1.47754358 +1 -4.14001378 +1
Cl 5.22814510 +1 -0.63522724 +1 -1.43404510 +1
Cl 2.46918654 +1 -0.90552068 +1 -4.62335104 +1
Cl 7.09986249 +1 -2.25607168 +1 0.37876181 +1
Cl 0.88931076 +1 -7.05000676 +1 -1.64383738 +1
Cl 5.06350589 +1 -8.62351101 +1 2.47530440 +1
Cl -0.36055274 +1 -7.18991323 +1 1.27533284 +1
Cl 6.31621713 +1 -8.48678415 +1 -0.44826884 +1
Cl 1.85784942 +1 -1.16658025 +1 -1.52381783 +1
Cl 7.71402850 +1 -1.98319388 +1 -2.71154220 +1
Cl -0.65173316 +1 -4.01534143 +1 -6.12626444 +1
Cl 5.69952304 +1 0.35671229 +1 -4.56193493 +1
Cl 1.99795088 +1 -9.63012395 +1 2.06697746 +1
Cl -1.10210140 +1 -4.60714587 +1 -3.18019000 +1
Cl 4.30380438 +1 -5.99659379 +1 -1.91188572 +1
Cl -2.61098090 +1 -10.21429167 +1 -3.68809207 +1
Cl 0.35324211 +1 1.75211596 +1 -5.81037467 +1
Cl 3.91857614 +1 -3.40349299 +1 -0.40329625 +1
Cl 1.92511220 +1 -3.82570522 +1 -3.44904587 +1
Cl 9.43679986 +1 -1.47776250 +1 -5.95367668 +1
Cl -0.57358518 +1 -9.70316690 +1 -0.66223925 +1
Cl -4.79893956 +1 -2.71721234 +1 -1.78354014 +1
Cl 1.49714658 +1 -6.28199233 +1 -5.24690658 +1
Cl -5.83738954 +1 -8.64940862 +1 -2.64340830 +1
Cl 3.19156865 +1 2.05380721 +1 -2.50105000 +1
Cl 7.18387932 +1 -4.86229743 +1 -1.44618623 +1
Tv 1.82512131 +1 -4.48344624 +1 -9.98244371 +1
Tv 4.32245109 +1 12.29628062 +1 -4.81285033 +1
Tv -10.77056652 +1 2.55000650 +1 -3.14112998 +1