SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:42:14 2021
No. of days remaining = 364
Empirical Formula: V18 Cl36 = 54 atoms
RELSCF=100 MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) dichloride (VCl2)
h=-109.3 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1783.69910 KCAL/MOL = -7462.99705 KJ/MOL
H.o.F. per unit cell = -99.09439 KCAL, for 18 unit cells, unit cell = V1 Cl2
TOTAL ENERGY = -11921.81113 EV
ELECTRONIC ENERGY = -43433397.18132 EV
CORE-CORE REPULSION = 43421475.37020 EV
VOLUME OF UNIT CELL = 55.748 CUBIC ANGSTROMS
DENSITY = 3.629 GRAMS/CC
A = 3.036 ANGSTROMS
B = 3.067 ANGSTROMS
C = 6.943 ANGSTROMS
ALPHA = 96.146 DEGREES
BETA = 89.876 DEGREES
GAMMA = 119.658 DEGREES
VOLUME OF CLUSTER = 1003.46317 ANGSTROMS**3 = 604.299 CM**3/MOLE
GRADIENT NORM = 9.70580 = 1.32079 PER ATOM
NO. OF FILLED LEVELS = 171
IONIZATION POTENTIAL = 7.061108 EV
HOMO LUMO ENERGIES (EV) = -7.061 -4.979
MOLECULAR WEIGHT = 2193.2550
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.00 GPa
Tv( 56) Pressure: 0.13 GPa
Tv( 57) Pressure: 0.04 GPa
SCF CALCULATIONS = 78
WALL-CLOCK TIME = 2 HOURS 25 MINUTES AND 21.992 SECONDS
COMPUTATION TIME = 2 HOURS 22 MINUTES AND 48.582 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) dichloride (VCl2)
h=-109.3 hr=guess
V -0.24311907 +1 0.27078414 +1 -0.45786600 +1
Cl -1.97528994 +1 -1.28524938 +1 -0.53889734 +1
Cl 0.34162551 +1 -0.14677565 +1 1.72419407 +1
V 0.90524663 +1 -0.82640765 +1 -3.05237814 +1
Cl -0.83284825 +1 -2.37580110 +1 -3.12775678 +1
Cl 1.47940171 +1 -1.24541628 +1 -0.86192832 +1
V 2.03697542 +1 -1.92424344 +1 -5.63924453 +1
Cl 0.29127758 +1 -3.47803088 +1 -5.73748632 +1
Cl 2.62986432 +1 -2.32863283 +1 -3.43520987 +1
V -0.24848415 +1 3.28333748 +1 0.03793757 +1
Cl -1.99463513 +1 1.74035197 +1 -0.06838788 +1
Cl 0.39454375 +1 2.88970469 +1 2.25425101 +1
V 0.88404763 +1 2.19496077 +1 -2.55624846 +1
Cl -0.85030272 +1 0.66153922 +1 -2.65968853 +1
Cl 1.51507625 +1 1.78756618 +1 -0.35534396 +1
V 2.02892765 +1 1.08716919 +1 -5.14644705 +1
Cl 0.28529486 +1 -0.43304739 +1 -5.23531561 +1
Cl 2.66775673 +1 0.70153925 +1 -2.93709432 +1
V -0.24587548 +1 6.27493285 +1 0.54432798 +1
Cl -2.01942630 +1 4.77772875 +1 0.42567617 +1
Cl 0.36523686 +1 5.90201942 +1 2.74802453 +1
V 0.88613890 +1 5.19078720 +1 -2.04743505 +1
Cl -0.89838300 +1 3.67341391 +1 -2.17955133 +1
Cl 1.51786833 +1 4.81231776 +1 0.15551762 +1
V 2.01247558 +1 4.09097063 +1 -4.63524039 +1
Cl 0.23541811 +1 2.57216977 +1 -4.76993056 +1
Cl 2.63750690 +1 3.70056907 +1 -2.44732030 +1
V 5.85088153 +1 -0.24817021 +1 2.44078932 +1
Cl 4.10146952 +1 -1.77949394 +1 2.30279435 +1
Cl 6.48538380 +1 -0.62708897 +1 4.66800958 +1
V 6.99520973 +1 -1.34520027 +1 -0.15218775 +1
Cl 5.23244088 +1 -2.87313620 +1 -0.29326297 +1
Cl 7.59305315 +1 -1.72859465 +1 2.07821000 +1
V 8.14338851 +1 -2.43912539 +1 -2.73467890 +1
Cl 6.39840946 +1 -3.96400843 +1 -2.87556911 +1
Cl 8.76510395 +1 -2.81390877 +1 -0.50717769 +1
V 5.83894699 +1 2.78772253 +1 2.92884695 +1
Cl 4.10985750 +1 1.23580108 +1 2.80376215 +1
Cl 6.45950374 +1 2.40042027 +1 5.15660644 +1
V 6.98350706 +1 1.69104259 +1 0.33529721 +1
Cl 5.24519078 +1 0.14110661 +1 0.21585582 +1
Cl 7.56501976 +1 1.30749448 +1 2.56185704 +1
V 8.12805474 +1 0.59168857 +1 -2.25444444 +1
Cl 6.40149368 +1 -0.95742915 +1 -2.37712377 +1
Cl 8.72762467 +1 0.20754272 +1 -0.03494879 +1
V 5.83572498 +1 5.82078750 +1 3.41368094 +1
Cl 4.10985284 +1 4.27061273 +1 3.29642860 +1
Cl 6.44994145 +1 5.43391991 +1 5.64542671 +1
V 6.98837675 +1 4.73019011 +1 0.83004135 +1
Cl 5.24609240 +1 3.17345465 +1 0.70982189 +1
Cl 7.57121766 +1 4.33560805 +1 3.05504917 +1
V 8.12712376 +1 3.63346924 +1 -1.75742513 +1
Cl 6.41014840 +1 2.07695503 +1 -1.88459183 +1
Cl 8.72570508 +1 3.23615500 +1 0.46427116 +1
Tv 3.41057023 +1 -3.28990605 +1 -7.77667203 +1
Tv -0.00411351 +1 9.07901414 +1 1.48834665 +1
Tv 12.08935053 +1 -2.54074219 +1 6.34163222 +1