SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:53:18 2021
No. of days remaining = 364
Empirical Formula: V18 I36 = 54 atoms
MERS=(2,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) diiodide (VI2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 411.79758 KCAL/MOL = 1722.96108 KJ/MOL
H.o.F. per unit cell = 22.87764 KCAL, for 18 unit cells, unit cell = V1 I2
TOTAL ENERGY = -10294.62604 EV
ELECTRONIC ENERGY = -20799251.68383 EV
CORE-CORE REPULSION = 20788957.05779 EV
VOLUME OF UNIT CELL = 120.319 CUBIC ANGSTROMS
DENSITY = 4.206 GRAMS/CC
A = 8.308 ANGSTROMS
B = 4.169 ANGSTROMS
C = 4.201 ANGSTROMS
ALPHA = 121.003 DEGREES
BETA = 104.035 DEGREES
GAMMA = 87.902 DEGREES
VOLUME OF CLUSTER = 2165.73869 ANGSTROMS**3 = 1304.237 CM**3/MOLE
GRADIENT NORM = 27.66059 = 3.76413 PER ATOM
(SZ) = 0.000000
(S**2) = 8.048557
NO. OF ALPHA ELECTRONS = 171
NO. OF BETA ELECTRONS = 171
IONIZATION POTENTIAL = 6.777057 EV
ALPHA SOMO LUMO (EV) = -7.109 -2.616
BETA SOMO LUMO (EV) = -6.777 -2.410
MOLECULAR WEIGHT = 5485.5090
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.14 GPa
Tv( 56) Pressure: -0.40 GPa
Tv( 57) Pressure: 0.09 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 29 MINUTES AND 8.404 SECONDS
COMPUTATION TIME = 28 MINUTES AND 41.536 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) diiodide (VI2)
V -1.33507444 +1 -0.01172919 +1 0.33111123 +1
I -0.12856446 +1 1.49251646 +1 -1.01488900 +1
I -2.72129769 +1 -1.63069349 +1 -0.47824463 +1
V 3.45294572 +1 6.71077683 +1 0.46347295 +1
I 4.15702373 +1 8.67672417 +1 -0.57341319 +1
I 1.46424883 +1 5.51085091 +1 0.03581504 +1
V -1.04461019 +1 0.36015786 +1 3.49674899 +1
I 0.44240109 +1 2.08784485 +1 3.17798150 +1
I -2.45842334 +1 -1.44654861 +1 3.83173650 +1
V 3.47210242 +1 7.29176356 +1 3.87314751 +1
I 4.76356682 +1 9.18502664 +1 3.66849150 +1
I 1.85422617 +1 5.72470001 +1 4.33453147 +1
V -0.92430014 +1 0.88367255 +1 6.89278001 +1
I 0.81450727 +1 2.24719294 +1 7.47708019 +1
I -1.81363455 +1 -0.92401755 +1 8.01563640 +1
V 3.68419996 +1 7.72681006 +1 7.24760292 +1
I 5.04570202 +1 9.44847510 +1 7.99107213 +1
I 2.31106318 +1 6.30229118 +1 8.50029033 +1
V 2.05840100 +1 -3.19741981 +1 -2.38811798 +1
I 3.71000382 +1 0.02924243 +1 -7.14015186 +1
I -0.00137851 +1 -4.17944087 +1 -2.53376395 +1
V 5.49350063 +1 4.66248731 +1 -1.32534997 +1
I 6.86524753 +1 6.09368784 +1 -2.55676125 +1
I 4.08859291 +1 2.91882795 +1 -1.97458775 +1
V 1.07693264 +1 -1.63810410 +1 1.84134113 +1
I 2.60636059 +1 -1.03075380 +1 -3.06873378 +1
I 0.29840818 +1 -3.78576962 +1 1.64986943 +1
V 5.84838479 +1 4.94392124 +1 1.89901940 +1
I 7.32432846 +1 6.80025264 +1 1.58121275 +1
I 4.26384144 +1 3.19314437 +1 2.25055278 +1
V 1.28157044 +1 -1.21460925 +1 5.11073478 +1
I 2.96848019 +1 -0.57865733 +1 1.09279494 +1
I 0.74626517 +1 -3.36793154 +1 5.84641299 +1
V 5.93375046 +1 5.45659045 +1 5.17893594 +1
I 7.61235471 +1 6.98070117 +1 5.79731875 +1
I 4.90349666 +1 3.77452130 +1 6.41154459 +1
V 4.33988317 +1 -5.46823818 +1 -4.21335614 +1
I 5.11779132 +1 -3.55239799 +1 -5.28658740 +1
I 2.49490979 +1 -6.68265893 +1 -4.75826288 +1
V 8.87772729 +1 1.45316623 +1 -4.07363356 +1
I 9.41578660 +1 3.60567652 +1 -4.79540887 +1
I 6.76306087 +1 0.46991738 +1 -4.16212305 +1
V 4.67062607 +1 -5.12068063 +1 -0.95564555 +1
I 5.77617532 +1 -3.09053642 +1 -1.12829361 +1
I 2.92656610 +1 -6.54713579 +1 -0.50950132 +1
V 7.82096405 +1 2.93250035 +1 0.25030137 +1
I 9.78336773 +1 3.92441215 +1 -0.49297685 +1
I 7.03415732 +1 0.73703049 +1 0.08490723 +1
V 4.77779432 +1 -4.54003629 +1 2.24229584 +1
I 5.83296347 +1 -2.84958869 +1 3.24534844 +1
I 3.39881555 +1 -5.65356496 +1 3.63402306 +1
V 8.11284934 +1 3.28905701 +1 3.51737558 +1
I 10.13591290 +1 4.45714220 +1 3.66297451 +1
I 7.35180843 +1 1.18581023 +1 4.20249528 +1
Tv 8.28093987 +1 14.35949617 +1 1.16144723 +1
Tv -0.38325452 +1 -0.26016951 +1 12.49873429 +1
Tv 7.81521065 +1 -7.52517147 +1 -6.41297506 +1