SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:48:32 2021
No. of days remaining = 364
Empirical Formula: Hg54 S54 = 108 atoms
MERS=(3,3,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cinnabar
h=-13.9 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -269.38708 KCAL/MOL = -1127.11556 KJ/MOL
H.o.F. per unit cell = -4.98865 KCAL, for 54 unit cells, unit cell = Hg1 S1
TOTAL ENERGY = -11154.94906 EV
ELECTRONIC ENERGY = -23823383.79367 EV
CORE-CORE REPULSION = 23812228.84461 EV
VOLUME OF UNIT CELL = 138.654 CUBIC ANGSTROMS
DENSITY = 8.359 GRAMS/CC
A = 4.071 ANGSTROMS
B = 4.083 ANGSTROMS
C = 10.035 ANGSTROMS
ALPHA = 92.956 DEGREES
BETA = 91.142 DEGREES
GAMMA = 56.339 DEGREES
VOLUME OF CLUSTER = 2495.77641 ANGSTROMS**3 = 1502.991 CM**3/MOLE
GRADIENT NORM = 4.94743 = 0.47607 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 8.550405 EV
HOMO LUMO ENERGIES (EV) = -8.550 -3.320
MOLECULAR WEIGHT = 12563.1000
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.01 GPa
Tv( 110) Pressure: 0.01 GPa
Tv( 111) Pressure: -0.04 GPa
SCF CALCULATIONS = 5
WALL-CLOCK TIME = 6 MINUTES AND 9.305 SECONDS
COMPUTATION TIME = 6 MINUTES AND 7.136 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cinnabar
h=-13.9 hr=crc05
Hg 0.65602924 +1 -0.04663742 +1 0.69777166 +1
S 3.31580560 +1 -0.44700193 +1 -0.13841311 +1
S -3.09853824 +1 1.28744181 +1 -0.93463686 +1
Hg 0.87122001 +1 3.65810482 +1 0.12343234 +1
S -3.14445075 +1 4.73061924 +1 0.13418642 +1
Hg -1.05635469 +1 -3.93678528 +1 0.34148831 +1
Hg 4.13996572 +1 3.09813878 +1 2.35093813 +1
S 6.62224401 +1 3.34804240 +1 2.31507551 +1
S 0.15063774 +1 1.91524625 +1 1.88839717 +1
Hg 3.75262959 +1 6.82581270 +1 1.69074141 +1
S 0.09277948 +1 5.62481520 +1 1.38621071 +1
Hg 2.75439586 +1 -2.74098380 +1 2.32096787 +1
Hg 6.95341013 +1 4.77806704 +1 4.27131570 +1
S 9.40158590 +1 5.01279947 +1 4.18855445 +1
S 3.15542712 +1 5.21995925 +1 3.37497111 +1
Hg 6.86331939 +1 8.33686456 +1 2.99760739 +1
S 2.86352789 +1 8.78271446 +1 3.53847456 +1
Hg 5.23452587 +1 -0.49356316 +1 4.25372138 +1
Hg 3.72788057 +1 1.73596475 +1 -1.17584301 +1
S 6.55487421 +1 3.39190087 +1 -1.33856342 +1
S 0.12174695 +1 2.88809045 +1 -2.21554487 +1
Hg 3.70578670 +1 7.80746470 +1 -2.32865901 +1
S -0.16153850 +1 6.51428383 +1 -2.47166902 +1
Hg 2.18274466 +1 -2.30230041 +1 -1.40246208 +1
Hg 7.29456619 +1 4.86590175 +1 0.50810608 +1
S 9.70125672 +1 5.57965989 +1 0.22428072 +1
S 3.30361714 +1 3.65951319 +1 0.12466340 +1
Hg 6.85446046 +1 8.50766758 +1 -0.76119855 +1
S 2.94561355 +1 8.28747778 +1 -0.11161210 +1
Hg 5.66442888 +1 -1.04483970 +1 0.34054407 +1
Hg 10.20278510 +1 6.53972122 +1 2.44915502 +1
S 12.71660973 +1 6.75968007 +1 2.31722401 +1
S 6.16647447 +1 6.99781199 +1 1.03286498 +1
Hg 9.89755826 +1 10.28219057 +1 1.99054943 +1
S 5.95892236 +1 10.49047474 +1 1.91393106 +1
Hg 8.31574674 +1 1.49742376 +1 2.19237981 +1
Hg 6.25560980 +1 4.87500506 +1 -3.21505605 +1
S 9.51161669 +1 3.58408592 +1 -4.13309063 +1
S 3.10924681 +1 4.84248550 +1 -4.29988323 +1
Hg 6.74307750 +1 8.53573885 +1 -4.70876627 +1
S 2.70577602 +1 8.34188119 +1 -4.44237731 +1
Hg 5.31505089 +1 -0.70050641 +1 -3.59776432 +1
Hg 10.16484794 +1 7.37274750 +1 -1.51312852 +1
S 12.63433943 +1 7.37383400 +1 -1.65250075 +1
S 6.01284005 +1 7.22594626 +1 -2.75195123 +1
Hg 9.72480168 +1 11.09817180 +1 -2.00231884 +1
S 6.02192952 +1 10.61734280 +1 -1.89216259 +1
Hg 8.64695979 +1 2.47792604 +1 -1.87926340 +1
Hg 13.02599079 +1 8.45247505 +1 0.52168252 +1
S 15.34239495 +1 9.39132773 +1 0.49948011 +1
S 9.14757347 +1 9.31482394 +1 -0.38013377 +1
Hg 12.73803513 +1 12.21498689 +1 -0.15810152 +1
S 8.72217456 +1 12.93340568 +1 -0.58654663 +1
Hg 11.27491133 +1 3.65375102 +1 0.44259475 +1
Hg 5.49218121 +1 -8.08988678 +1 0.47822371 +1
S 8.84643125 +1 -8.53710840 +1 0.43585145 +1
S 3.03897551 +1 -8.05795212 +1 -0.07393489 +1
Hg 6.45192429 +1 -4.53201742 +1 -1.04521204 +1
S 3.06100312 +1 -4.45403968 +1 -0.58039543 +1
Hg 4.62672519 +1 -13.04070914 +1 0.04001298 +1
Hg 8.69249358 +1 -6.26800338 +1 1.37094370 +1
S 11.90129024 +1 -5.27554440 +1 2.00503088 +1
S 6.15235669 +1 -5.80893117 +1 1.00781786 +1
Hg 9.13654893 +1 -2.08586379 +1 1.41290960 +1
S 5.03318061 +1 -2.15721107 +1 2.43690550 +1
Hg 7.98807418 +1 -10.60128212 +1 1.63432457 +1
Hg 12.47267711 +1 -4.32084017 +1 4.12900135 +1
S 14.99775942 +1 -3.71094733 +1 4.20680381 +1
S 8.50554895 +1 -3.30754842 +1 3.36046363 +1
Hg 12.15990838 +1 0.18789883 +1 2.96949562 +1
S 7.56926036 +1 0.28375258 +1 4.21643234 +1
Hg 10.62877227 +1 -8.51152959 +1 3.85706068 +1
Hg 9.77729072 +1 -5.78606147 +1 -1.91388475 +1
S 12.01617653 +1 -4.68900481 +1 -1.72778661 +1
S 5.49286466 +1 -5.57368344 +1 -3.04364336 +1
Hg 8.48727252 +1 -1.24567329 +1 -2.07881475 +1
S 6.25308092 +1 -2.15275282 +1 -1.77490451 +1
Hg 7.59292778 +1 -11.12668769 +1 -1.77251495 +1
Hg 12.67679448 +1 -3.56064712 +1 0.48723728 +1
S 15.12168227 +1 -3.27655226 +1 0.46103539 +1
S 8.88888699 +1 -4.36990873 +1 -0.19495803 +1
Hg 11.97736076 +1 -0.17256460 +1 -0.85251051 +1
S 7.98957300 +1 -0.17952601 +1 0.40139844 +1
Hg 10.81821482 +1 -9.76394809 +1 -0.15371323 +1
Hg 15.71360513 +1 -2.08442662 +1 2.54847368 +1
S 18.10673045 +1 -1.44639427 +1 2.10650238 +1
S 11.53205316 +1 -1.44756170 +1 1.17190511 +1
Hg 15.06517656 +1 1.55262077 +1 0.83655916 +1
S 10.66967333 +1 2.16331249 +1 2.30696198 +1
Hg 13.69223625 +1 -6.86859486 +1 2.03449216 +1
Hg 11.70803379 +1 -3.45672269 +1 -3.81391623 +1
S 15.03928327 +1 -3.52793216 +1 -3.25509545 +1
S 8.28067293 +1 -3.54033449 +1 -4.67397245 +1
Hg 11.13466748 +1 0.01503606 +1 -4.75487727 +1
S 7.68329576 +1 -0.07350388 +1 -4.15511414 +1
Hg 10.39304817 +1 -9.11161117 +1 -4.03372370 +1
Hg 15.66905931 +1 -1.92084178 +1 -1.51560969 +1
S 17.88858723 +1 -0.94819679 +1 -1.95144749 +1
S 10.80151761 +1 -1.26303570 +1 -2.72078806 +1
Hg 15.31262150 +1 1.74416307 +1 -2.79643514 +1
S 10.93012946 +1 2.03085716 +1 -1.40118182 +1
Hg 14.06341589 +1 -5.75390936 +1 -2.23330278 +1
Hg 18.45421225 +1 0.21469013 +1 0.13762516 +1
S 20.95301091 +1 0.24029190 +1 0.36723884 +1
S 14.38326703 +1 0.19773400 +1 -1.10665150 +1
Hg 17.33783231 +1 4.07889428 +1 -0.36999410 +1
S 13.71638081 +1 3.73161052 +1 0.27233358 +1
Hg 16.60794452 +1 -5.21476909 +1 0.15523084 +1
Tv 9.11708232 +1 5.67491305 +1 5.81509779 +1
Tv 9.03511462 +1 5.96764043 +1 -5.72940913 +1
Tv 10.14029347 +1 -17.31984600 +1 0.16383362 +1