SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:06:51 2021
No. of days remaining = 364
Empirical Formula: C16 H48 N4 Hg4 Br12 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium mercury tribromide (TMAHGB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -362.52505 KCAL/MOL = -1516.80480 KJ/MOL
H.o.F. per unit cell = -90.63126 KCAL, for 4 unit cells, unit cell = C4 H12 N1 Hg1 Br3
TOTAL ENERGY = -6156.22664 EV
ELECTRONIC ENERGY = -15771325.27559 EV
CORE-CORE REPULSION = 15765169.04894 EV
VOLUME OF UNIT CELL = 1178.650 CUBIC ANGSTROMS
DENSITY = 2.899 GRAMS/CC
A = 9.254 ANGSTROMS
B = 7.546 ANGSTROMS
C = 17.066 ANGSTROMS
ALPHA = 95.368 DEGREES
BETA = 88.589 DEGREES
GAMMA = 96.502 DEGREES
GRADIENT NORM = 4.94415 = 0.53945 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 9.836499 EV
HOMO LUMO ENERGIES (EV) = -9.836 -0.549
MOLECULAR WEIGHT = 2057.7900
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.12 GPa
Tv( 86) Pressure: 0.03 GPa
Tv( 87) Pressure: -0.20 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 2 MINUTES AND 27.573 SECONDS
COMPUTATION TIME = 2 MINUTES AND 25.079 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium mercury tribromide (TMAHGB)
Hg -0.82212978 +1 0.45863893 +1 -0.55028856 +1
Br -3.44047433 +1 -10.03956803 +1 0.85055778 +1
Br -4.75749266 +1 -5.90429536 +1 1.05295819 +1
Hg -4.06565109 +1 -8.09689515 +1 2.21409225 +1
Br -5.83515295 +1 -8.32150196 +1 3.92409226 +1
Br 0.63086814 +1 -0.36652463 +1 -2.34908753 +1
Br -2.07600173 +1 -1.23316365 +1 0.72092583 +1
Br 0.75662461 +1 1.86211809 +1 0.96456865 +1
Br -7.40982541 +1 -8.45489450 +1 -0.45236116 +1
Br -8.36270942 +1 -4.36150594 +1 0.74426461 +1
Br -1.67374169 +1 -7.23907859 +1 2.96442551 +1
Hg -6.90705277 +1 -6.04544538 +1 -0.31846876 +1
Br -2.95308452 +1 -0.27329313 +1 -3.85249919 +1
Br -6.34322983 +1 3.61861592 +1 2.40021961 +1
Br -2.53163805 +1 2.35096441 +1 -1.04585555 +1
Hg -2.17792644 +1 2.05288554 +1 -3.61740192 +1
C -2.90529830 +1 -10.34206992 +1 -4.21592451 +1
C -4.25499413 +1 -8.41587559 +1 -4.90988541 +1
C -3.38778195 +1 -8.55331023 +1 -2.62070481 +1
C -5.17858143 +1 -10.06133294 +1 -3.34404735 +1
N -3.93349795 +1 -9.34218687 +1 -3.77464440 +1
C -7.44766833 +1 -0.82080864 +1 0.02004625 +1
C -5.33438210 +1 0.15754818 +1 0.76257698 +1
C -6.18944077 +1 0.63910120 +1 -1.48217743 +1
C -5.33869464 +1 -1.59946632 +1 -0.95520637 +1
N -6.07189839 +1 -0.40714517 +1 -0.41333615 +1
C 0.11446893 +1 -3.81530171 +1 -0.95585930 +1
C -0.26850131 +1 -5.49839624 +1 -2.68363217 +1
C -2.04486839 +1 -3.91309882 +1 -2.11649341 +1
C -1.41564269 +1 -5.66750392 +1 -0.51772773 +1
N -0.90612631 +1 -4.72469871 +1 -1.56890091 +1
C -2.86257009 +1 5.03877734 +1 3.88558931 +1
C -3.19676464 +1 2.82292428 +1 4.83742084 +1
C -0.93353009 +1 3.56432977 +1 4.26070453 +1
C -2.52936181 +1 3.05548116 +1 2.48224263 +1
N -2.38087238 +1 3.61871711 +1 3.86450249 +1
H -2.72501886 +1 -11.09774602 +1 -3.43133185 +1
H -3.23015761 +1 -10.86606215 +1 -5.13048219 +1
H -1.93860063 +1 -9.84873467 +1 -4.43996171 +1
H -4.98387134 +1 -7.64342753 +1 -4.60451631 +1
H -4.68705636 +1 -8.96245079 +1 -5.76492916 +1
H -3.34962078 +1 -7.89766761 +1 -5.27461979 +1
H -4.16444324 +1 -7.89956640 +1 -2.18319712 +1
H -3.03346575 +1 -9.22642321 +1 -1.81661865 +1
H -2.53556873 +1 -7.92988507 +1 -2.93938551 +1
H -5.93169393 +1 -9.34582985 +1 -2.95555204 +1
H -4.96374488 +1 -10.78551875 +1 -2.53711092 +1
H -5.63273447 +1 -10.60649340 +1 -4.18987940 +1
H -8.07834000 +1 0.06630879 +1 0.22516112 +1
H -7.40736261 +1 -1.41663478 +1 0.95132969 +1
H -7.94247392 +1 -1.42887178 +1 -0.75542849 +1
H -5.93326053 +1 0.93224015 +1 1.27484079 +1
H -5.10568195 +1 -0.62682688 +1 1.50424070 +1
H -4.38144986 +1 0.61837917 +1 0.45411645 +1
H -6.52976291 +1 1.59860048 +1 -1.06273522 +1
H -6.91225662 +1 0.32721473 +1 -2.25788731 +1
H -5.21837102 +1 0.80801040 +1 -1.98614176 +1
H -5.25179577 +1 -2.39226827 +1 -0.19129733 +1
H -5.85830702 +1 -2.02209488 +1 -1.83383762 +1
H -4.31690516 +1 -1.31912426 +1 -1.27793904 +1
H -0.32723267 +1 -3.20104819 +1 -0.14710975 +1
H 0.94219319 +1 -4.38789603 +1 -0.50610029 +1
H 0.52938134 +1 -3.12117455 +1 -1.70578957 +1
H -0.97086408 +1 -6.22597419 +1 -3.12392527 +1
H 0.61191417 +1 -6.06574579 +1 -2.32699833 +1
H 0.06964455 +1 -4.82789486 +1 -3.49232500 +1
H -2.60094827 +1 -3.40929013 +1 -1.30700971 +1
H -2.75335219 +1 -4.54629350 +1 -2.67816783 +1
H -1.67904997 +1 -3.12450511 +1 -2.80178442 +1
H -1.82389918 +1 -5.11025714 +1 0.34686073 +1
H -2.21139537 +1 -6.31851376 +1 -0.91474533 +1
H -0.60404481 +1 -6.31795685 +1 -0.14082715 +1
H -3.96117934 +1 5.09158063 +1 3.80664776 +1
H -2.44676289 +1 5.61267168 +1 3.03741593 +1
H -2.55356906 +1 5.55022260 +1 4.81466910 +1
H -3.12443864 +1 3.24875344 +1 5.85279460 +1
H -4.26768073 +1 2.82654054 +1 4.55434840 +1
H -2.86953309 +1 1.77274089 +1 4.88245036 +1
H -0.79565270 +1 3.86530897 +1 5.31525865 +1
H -0.52736139 +1 2.54441307 +1 4.14818053 +1
H -0.32923494 +1 4.24632846 +1 3.63465097 +1
H -3.57955642 +1 3.08734497 +1 2.14527519 +1
H -2.19949380 +1 2.00391570 +1 2.44321310 +1
H -1.92700307 +1 3.63545069 +1 1.75503273 +1
Tv 6.36368216 +1 -0.68611192 +1 -6.68290961 +1
Tv 4.58867438 +1 -1.74096058 +1 5.73130302 +1
Tv 3.02498949 +1 16.78632060 +1 0.57518272 +1