SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:47:35 2021
No. of days remaining = 363
Empirical Formula: Hg16 Cl16 = 32 atoms
MERS=(1,2,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
H=-63.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -314.68158 KCAL/MOL = -1316.62775 KJ/MOL
H.o.F. per unit cell = -39.33520 KCAL, for 8 unit cells, unit cell = Hg2 Cl2
TOTAL ENERGY = -4746.72090 EV
ELECTRONIC ENERGY = -7147184.48875 EV
CORE-CORE REPULSION = 7142437.76785 EV
VOLUME OF UNIT CELL = 203.073 CUBIC ANGSTROMS
DENSITY = 7.721 GRAMS/CC
A = 10.910 ANGSTROMS
B = 4.319 ANGSTROMS
C = 4.309 ANGSTROMS
ALPHA = 89.850 DEGREES
BETA = 90.091 DEGREES
GAMMA = 90.003 DEGREES
VOLUME OF CLUSTER = 812.29136 ANGSTROMS**3 = 489.173 CM**3/MOLE
GRADIENT NORM = 4.78018 = 0.84502 PER ATOM
NO. OF FILLED LEVELS = 72
IONIZATION POTENTIAL = 9.532931 EV
HOMO LUMO ENERGIES (EV) = -9.533 -2.554
MOLECULAR WEIGHT = 3776.6880
Pressure required to constrain translation vectors
Tv( 33) Pressure: 0.01 GPa
Tv( 34) Pressure: 0.05 GPa
Tv( 35) Pressure: 0.10 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 5 MINUTES AND 29.143 SECONDS
COMPUTATION TIME = 5 MINUTES AND 27.451 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
H=-63.4 hr=crc
Hg 0.01676329 +1 0.04385458 +1 -0.01211595 +1
Hg -2.60949597 +1 0.04276337 +1 -0.01330639 +1
Hg -5.43831157 +1 -3.01412836 +1 -0.01522262 +1
Hg 2.84469705 +1 -3.01564100 +1 -0.01394131 +1
Cl 2.40499930 +1 0.04052050 +1 -0.01334752 +1
Cl -4.99830247 +1 0.04196957 +1 -0.01433465 +1
Cl -3.04857765 +1 -3.01309487 +1 -0.01300053 +1
Cl 0.45522222 +1 -3.01535705 +1 -0.01135185 +1
Hg 0.01656883 +1 3.11484062 +1 3.05923663 +1
Hg -2.61002298 +1 3.11539666 +1 3.05562975 +1
Hg -5.43821166 +1 0.05799749 +1 3.03179706 +1
Hg 2.84433544 +1 0.05684808 +1 3.03149843 +1
Cl 2.40564884 +1 3.11090546 +1 3.05500965 +1
Cl -5.00063530 +1 3.11231465 +1 3.05331686 +1
Cl -3.04830864 +1 0.05801031 +1 3.03457761 +1
Cl 0.45476010 +1 0.05724830 +1 3.03439957 +1
Hg 0.01674424 +1 3.11724497 +1 -3.03145841 +1
Hg -2.61006905 +1 3.11815333 +1 -3.03210806 +1
Hg -5.43853749 +1 0.05809328 +1 -3.06044006 +1
Hg 2.84385758 +1 0.05689429 +1 -3.05988074 +1
Cl 2.40551955 +1 3.11161579 +1 -3.03313614 +1
Cl -4.99942004 +1 3.11312087 +1 -3.03353998 +1
Cl -3.04767490 +1 0.06071638 +1 -3.05886742 +1
Cl 0.45314831 +1 0.05995604 +1 -3.06042492 +1
Hg 0.01601436 +1 6.15979398 +1 0.01243822 +1
Hg -2.61181829 +1 6.15965575 +1 0.01192468 +1
Hg -5.43864770 +1 3.10331565 +1 0.01159109 +1
Hg 2.84339634 +1 3.10292288 +1 0.01316913 +1
Cl 2.40724018 +1 6.15253890 +1 0.01043834 +1
Cl -5.00246837 +1 6.15435846 +1 0.01079701 +1
Cl -3.04775212 +1 3.10389080 +1 0.01342709 +1
Cl 0.45274555 +1 3.10268492 +1 0.01528512 +1
Tv 10.91000188 +1 -0.00209700 +1 0.00051081 +1
Tv 0.00044969 +1 6.10465910 +1 6.11220009 +1
Tv -0.01222298 +1 6.11403928 +1 -6.07464063 +1