SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:04:47 2021
No. of days remaining = 364
Empirical Formula: H56 O28 = 84 atoms
MERS=(1,1,1) P=1GP GRADIENTS CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Ice-V
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2101.53516 KCAL/MOL = -8792.82312 KJ/MOL
H.o.F. per unit cell = -75.05483 KCAL, for 28 unit cells, unit cell = H2 O1
TOTAL ENERGY = -9039.08719 EV
ELECTRONIC ENERGY = -24987516.60954 EV
CORE-CORE REPULSION = 24978477.52236 EV
ENERGY DUE TO PRESSURE = 80.66490 KCAL/MOL
PRESSURE = 1.00000 Gp
VOLUME OF UNIT CELL = 560.436 CUBIC ANGSTROMS
DENSITY = 1.495 GRAMS/CC
A = 7.116 ANGSTROMS
B = 9.747 ANGSTROMS
C = 8.662 ANGSTROMS
ALPHA = 68.879 DEGREES
BETA = 90.362 DEGREES
GAMMA = 90.075 DEGREES
GRADIENT NORM = 10.21249 = 1.11427 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 11.932097 EV
HOMO LUMO ENERGIES (EV) = -11.932 0.086
MOLECULAR WEIGHT = 504.4256
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.87 GPa
Tv( 86) Pressure: 0.84 GPa
Tv( 87) Pressure: 0.69 GPa
SCF CALCULATIONS = 185
WALL-CLOCK TIME = 39 MINUTES AND 48.352 SECONDS
COMPUTATION TIME = 39 MINUTES AND 32.687 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) P=1GP GRADIENTS CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Ice-V
O 0.01528697 +1 -0.05257188 +1 -0.08383401 +1
O 1.55550410 +1 -0.50592054 +1 3.14740372 +1
H 0.66964525 +1 -0.06719363 +1 3.06468915 +1
H 2.16960371 +1 0.18088948 +1 3.40575753 +1
O -0.75465432 +1 0.77305777 +1 3.21325254 +1
H -1.50309436 +1 0.15616214 +1 3.06338145 +1
O 0.10288269 +1 1.49368146 +1 5.60339063 +1
H -0.38238988 +1 1.87181314 +1 6.36048061 +1
O -0.21647659 +1 3.06317470 +1 2.08036651 +1
H -0.67394145 +1 2.27979355 +1 2.47141453 +1
H 0.25774597 +1 3.43282319 +1 2.86586606 +1
O 1.39622584 +1 3.29622007 +1 4.13545937 +1
H 0.89062939 +1 2.73749591 +1 4.77221880 +1
H 2.06170651 +1 2.73074783 +1 3.71609132 +1
O 2.64453925 +1 -1.56583342 +1 0.99354751 +1
H 2.16309149 +1 -1.21904493 +1 1.76700592 +1
H 3.38168675 +1 -2.10564454 +1 1.31550192 +1
H 1.68652575 +1 3.71132275 +1 -1.52955980 +1
H 2.36164548 +1 2.69760269 +1 -0.58749387 +1
O 2.53867973 +1 3.24301467 +1 -1.37909234 +1
O 1.61009352 +1 1.85255852 +1 0.67722699 +1
H 1.12950795 +1 1.04561054 +1 0.37230397 +1
H 0.90344554 +1 2.40193119 +1 1.12618087 +1
H -0.10290250 +1 -0.87239077 +1 0.45181424 +1
O -2.56864112 +1 -1.02087824 +1 2.59365830 +1
H -2.87863658 +1 -1.51708320 +1 3.38029312 +1
H -1.86933207 +1 -1.57400323 +1 2.17209698 +1
O -2.34286199 +1 -2.75535612 +1 -0.73543048 +1
H -1.86723919 +1 -2.31468167 +1 -1.45298201 +1
H -2.77242125 +1 -3.57110533 +1 -1.06891613 +1
O -0.68588717 +1 -2.27796367 +1 1.22099858 +1
H -0.01319596 +1 -2.88866433 +1 1.59038284 +1
H -1.21832969 +1 -2.73423227 +1 0.54763705 +1
O -2.20812881 +1 1.34708057 +1 0.08804725 +1
H -2.86239981 +1 0.61834429 +1 -0.00619030 +1
H -2.50253962 +1 1.77120868 +1 0.93565606 +1
H -0.78575846 +1 0.49311773 +1 0.12464601 +1
O -3.37810261 +1 2.26055631 +1 2.19884276 +1
H -4.08703071 +1 2.84646257 +1 1.86376704 +1
H -2.91152843 +1 2.71000848 +1 2.97192835 +1
O -1.08293312 +1 -1.01219361 +1 -2.32099851 +1
H -1.84731333 +1 -0.49024292 +1 -2.57933996 +1
H -0.62920838 +1 -0.58391508 +1 -1.56189245 +1
O -1.41618712 +1 2.69260038 +1 -2.05743070 +1
H -1.81582829 +1 2.30606614 +1 -1.25568343 +1
H -0.91984961 +1 3.49508318 +1 -1.78395127 +1
O 0.56271956 +1 1.54005756 +1 -3.44547475 +1
H -0.00395193 +1 1.88980231 +1 -2.74852857 +1
H 1.24476282 +1 0.95090510 +1 -3.05198084 +1
H -0.28465006 +1 -2.54412123 +1 -4.45999810 +1
H 0.03903061 +1 -1.33788450 +1 -3.56777532 +1
O 0.37548991 +1 -1.83414318 +1 -4.33923635 +1
O -3.17350077 +1 0.45165649 +1 -3.13644017 +1
H -3.73683011 +1 0.38994676 +1 -3.98293362 +1
O -2.66037398 +1 3.05015871 +1 -4.34647488 +1
H -2.29627681 +1 2.99495550 +1 -3.43835342 +1
H -2.18198546 +1 2.36945163 +1 -4.87488037 +1
O -3.78020341 +1 -0.76689734 +1 0.29461976 +1
H -3.55655350 +1 -0.85289668 +1 1.24935593 +1
H -3.35299169 +1 -1.55051073 +1 -0.11522081 +1
O 1.63791562 +1 -2.39731273 +1 -1.29326384 +1
H 1.81223876 +1 -2.15825366 +1 -0.36121828 +1
H 1.79523659 +1 -1.56216892 +1 -1.80281284 +1
O 4.07759892 +1 0.13530098 +1 -0.49178146 +1
H 3.57729622 +1 -0.38320447 +1 0.16107832 +1
H 4.42689851 +1 0.95085619 +1 -0.09379896 +1
O 2.32125798 +1 -0.14348890 +1 -2.46202494 +1
H 2.87134949 +1 0.18938072 +1 -1.72836585 +1
H 3.00050261 +1 -0.51256782 +1 -3.10429645 +1
H -0.50546773 +1 1.05907125 +1 -4.70766913 +1
O -1.17583163 +1 1.17242356 +1 -5.41528860 +1
H -0.67803831 +1 1.70777146 +1 -6.09973192 +1
H 5.04501287 +1 -2.48632838 +1 -1.43993417 +1
O 5.61495250 +1 -1.70745865 +1 -1.63405147 +1
H 5.19201142 +1 -0.97063412 +1 -1.14360954 +1
H 0.58940890 +1 4.40253608 +1 -4.46516887 +1
O 1.27377820 +1 3.77048099 +1 -4.74326864 +1
H 1.13766417 +1 2.99116771 +1 -4.17628771 +1
O 0.61012448 +1 -1.88316895 +1 5.23562540 +1
H 1.04403103 +1 -1.46894530 +1 4.48601205 +1
H 1.27681532 +1 -2.06480501 +1 5.90905121 +1
H 0.85174898 +1 0.98306783 +1 5.95053031 +1
H -0.70783945 +1 0.97107685 +1 4.16981578 +1
H -2.46110514 +1 1.05258172 +1 -3.38353838 +1
Tv -1.37768876 +1 6.98071796 +1 -0.09763390 +1
Tv -3.56125667 +1 -0.58917450 +1 9.05367459 +1
Tv 6.22568377 +1 1.25532970 +1 5.89085066 +1