SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:25:03 2021
No. of days remaining = 364
Empirical Formula: H24 O12 = 36 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-III
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -894.43304 KCAL/MOL = -3742.30786 KJ/MOL
H.o.F. per unit cell = -74.53609 KCAL, for 12 unit cells, unit cell = H2 O1
TOTAL ENERGY = -3874.42734 EV
ELECTRONIC ENERGY = -7437903.05124 EV
CORE-CORE REPULSION = 7434028.62390 EV
VOLUME OF UNIT CELL = 296.778 CUBIC ANGSTROMS
DENSITY = 1.210 GRAMS/CC
A = 6.728 ANGSTROMS
B = 6.705 ANGSTROMS
C = 6.579 ANGSTROMS
ALPHA = 90.432 DEGREES
BETA = 90.546 DEGREES
GAMMA = 89.859 DEGREES
GRADIENT NORM = 7.62075 = 1.27013 PER ATOM
NO. OF FILLED LEVELS = 48
IONIZATION POTENTIAL = 12.717423 EV
HOMO LUMO ENERGIES (EV) = -12.717 0.916
MOLECULAR WEIGHT = 216.1824
Pressure required to constrain translation vectors
Tv( 37) Pressure: -0.34 GPa
Tv( 38) Pressure: 0.14 GPa
Tv( 39) Pressure: 0.19 GPa
SCF CALCULATIONS = 46
WALL-CLOCK TIME = 2 MINUTES AND 27.734 SECONDS
COMPUTATION TIME = 2 MINUTES AND 26.893 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-III
O 0.02632210 +1 0.06828667 +1 0.20389232 +1
H 1.30672668 +1 0.26785915 +1 -0.90625299 +1
H 2.05747794 +1 1.43800228 +1 -1.57872361 +1
O 1.96564200 +1 -3.44141645 +1 -1.46293918 +1
H 2.59228104 +1 -3.20379980 +1 -0.74837890 +1
H 2.21756016 +1 -2.83177496 +1 -2.18984808 +1
H -2.00505347 +1 1.50914929 +1 -3.65856398 +1
H -1.24772210 +1 0.35797287 +1 -2.96071630 +1
O -1.22895520 +1 1.32510803 +1 -3.09644118 +1
H -1.99162193 +1 -3.03337809 +1 -0.36563087 +1
O -2.77367535 +1 -2.84390801 +1 0.18393638 +1
H -2.75041798 +1 -1.87883819 +1 0.33217197 +1
H -0.96705919 +1 2.55287645 +1 -1.95128109 +1
O -0.77366328 +1 3.31643848 +1 -1.37424899 +1
H 0.19148139 +1 3.28103623 +1 -1.22609102 +1
H 2.43868305 +1 -0.75431852 +1 -2.58212395 +1
H 3.62371883 +1 -1.47259582 +1 -3.28238765 +1
O 2.65767410 +1 -1.51468837 +1 -3.15150480 +1
H 0.24338353 +1 -0.69602077 +1 0.76994080 +1
H -0.93601754 +1 0.00871761 +1 0.05525998 +1
H 1.32073058 +1 -1.75524303 +1 2.45822632 +1
O 0.55294554 +1 -1.94642278 +1 1.88729080 +1
H 0.59161229 +1 -2.91069557 +1 1.73757506 +1
H -1.12639105 +1 -1.95158646 +1 -2.44525357 +1
O -1.38042916 +1 -1.34296786 +1 -3.16996199 +1
H -0.74138425 +1 -1.55765885 +1 -3.88137623 +1
H -3.26216786 +1 0.06261295 +1 -0.53356913 +1
O -2.64065108 +1 -0.17209458 +1 0.18580213 +1
H -2.91219656 +1 0.41777172 +1 0.92090134 +1
O 3.35969870 +1 1.72995456 +1 2.00573633 +1
H 2.39245793 +1 1.76523697 +1 2.13713658 +1
H 3.56435167 +1 2.50243745 +1 1.44641993 +1
O 0.69144632 +1 1.96507452 +1 1.97069390 +1
H 0.42950134 +1 1.38388607 +1 1.22586087 +1
H 0.06964265 +1 1.70801573 +1 2.68420160 +1
O 2.08995621 +1 0.46957939 +1 -1.45199099 +1
Tv 0.06922116 +1 0.02451132 +1 -6.72762176 +1
Tv 6.70510141 +1 0.02110643 +1 0.05250646 +1
Tv -0.07094193 +1 6.57800511 +1 0.08588767 +1