SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 14:41:55 2021
No. of days remaining = 364
Empirical Formula: H48 O48 Cu24 = 120 atoms
MERS=(3,1,2) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper hydroxide (Cu(OH)2)
h=-107.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2599.66915 KCAL/MOL = -10877.01574 KJ/MOL
H.o.F. per unit cell = -108.31955 KCAL, for 24 unit cells, unit cell = H2 O2 Cu1
TOTAL ENERGY = -31069.86559 EV
ELECTRONIC ENERGY = -101336306.96270 EV
CORE-CORE REPULSION = 101305237.09711 EV
VOLUME OF UNIT CELL = 175.939 CUBIC ANGSTROMS
DENSITY = 3.683 GRAMS/CC
A = 3.062 ANGSTROMS
B = 10.683 ANGSTROMS
C = 5.380 ANGSTROMS
ALPHA = 90.106 DEGREES
BETA = 90.002 DEGREES
GAMMA = 89.155 DEGREES
VOLUME OF CLUSTER = 1055.63625 ANGSTROMS**3 = 635.719 CM**3/MOLE
GRADIENT NORM = 15.78044 = 1.44055 PER ATOM
(SZ) = 12.000000
(S**2) = 156.144902
NO. OF ALPHA ELECTRONS = 312
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 8.509475 EV
ALPHA SOMO LUMO (EV) = -9.044 -1.349
BETA SOMO LUMO (EV) = -8.509 -1.154
MOLECULAR WEIGHT = 2341.4544
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.01 GPa
Tv( 122) Pressure: -0.03 GPa
Tv( 123) Pressure: 0.63 GPa
SCF CALCULATIONS = 123
WALL-CLOCK TIME = 2 HOURS 16 MINUTES AND 13.219 SECONDS
COMPUTATION TIME = 2 HOURS 15 MINUTES AND 17.568 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,2) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper hydroxide (Cu(OH)2)
h=-107.5 hr=crc
Cu -0.00472346 +1 -0.00612382 +1 0.15675576 +1
Cu -1.26631747 +1 2.86194676 +1 -1.22779304 +1
Cu -6.63652405 +1 -2.70655495 +1 -1.50362730 +1
O 0.40959724 +1 1.02440116 +1 1.74439619 +1
O -8.33449565 +1 -1.89071384 +1 -1.02527371 +1
O -4.84685253 +1 1.47717268 +1 0.13223388 +1
O -1.74112757 +1 1.66348663 +1 -2.71610973 +1
O -1.54445618 +1 1.37350901 +1 0.17208578 +1
O -6.01014710 +1 -1.13370263 +1 -0.35471490 +1
O -6.86589543 +1 -4.22613271 +1 -0.10442249 +1
O -0.78378664 +1 -1.54886394 +1 1.30486772 +1
H 0.66649007 +1 0.44993486 +1 2.45580395 +1
H -8.98280926 +1 -2.52460876 +1 -0.74360275 +1
H -4.62161466 +1 0.91575056 +1 0.86623449 +1
H -2.37931020 +1 1.01253845 +1 -2.44871746 +1
H -2.41331259 +1 1.05015659 +1 -0.02243419 +1
H -5.27801723 +1 -1.34890323 +1 0.20529908 +1
H -7.70256937 +1 -4.59489085 +1 -0.35737175 +1
H -0.08884413 +1 -1.69976052 +1 1.93375440 +1
Cu -5.25361071 +1 0.44966165 +1 -1.47157241 +1
Cu 1.26773384 +1 -2.02036801 +1 -1.76556050 +1
Cu -0.04746363 +1 0.84738611 +1 -3.18572771 +1
Cu -5.34149063 +1 -4.72004201 +1 -3.41503145 +1
O 1.65983617 +1 -0.98337856 +1 -0.18007023 +1
O -7.06164806 +1 -3.91501244 +1 -2.96060786 +1
O -3.60418548 +1 -0.52917482 +1 -1.79348532 +1
O -0.48257759 +1 -0.36030300 +1 -4.65637530 +1
O -0.29465314 +1 -0.64319370 +1 -1.76854954 +1
O -4.75575358 +1 -3.11316475 +1 -2.26858596 +1
O -5.59764409 +1 -6.23664905 +1 -2.02486511 +1
O 0.48273440 +1 -3.56252862 +1 -0.61971802 +1
H 1.91730331 +1 -1.54838640 +1 0.53777344 +1
H -7.71727269 +1 -4.54715912 +1 -2.69627105 +1
H -3.37159308 +1 -1.08113904 +1 -1.05694339 +1
H -1.12051861 +1 -1.01618491 +1 -4.39807247 +1
H -1.15790446 +1 -0.97931190 +1 -1.96561874 +1
H -4.07133214 +1 -3.27353972 +1 -1.63299304 +1
H -6.45930198 +1 -6.56570798 +1 -2.25070477 +1
H 1.17743121 +1 -3.71569654 +1 0.00722537 +1
Cu -3.99371746 +1 -1.56409519 +1 -3.39745849 +1
Cu 2.49694003 +1 -4.05070598 +1 -3.69641964 +1
Cu 1.22869665 +1 -1.16775669 +1 -5.10530044 +1
Cu -4.11284998 +1 -6.75055852 +1 -5.35050865 +1
O 2.92424593 +1 -2.99852446 +1 -2.10779402 +1
O -5.81009265 +1 -5.91472735 +1 -4.87475610 +1
O -2.33939465 +1 -2.54454056 +1 -3.72092500 +1
O 0.78434809 +1 -2.36942443 +1 -6.57572273 +1
O 0.95750098 +1 -2.66229913 +1 -3.67684978 +1
O -3.48602346 +1 -5.14978830 +1 -4.20609249 +1
O -4.37695070 +1 -8.24413515 +1 -3.96090753 +1
O 1.73799688 +1 -5.58181548 +1 -2.54595015 +1
H 3.16657167 +1 -3.56684254 +1 -1.38625289 +1
H -6.47296297 +1 -6.53392693 +1 -4.59529025 +1
H -2.11647201 +1 -3.09848304 +1 -2.98212692 +1
H 0.14651778 +1 -3.02698556 +1 -6.31721487 +1
H 0.06590568 +1 -2.93119260 +1 -3.85041168 +1
H -2.78771338 +1 -5.33236064 +1 -3.59234177 +1
H -5.24457874 +1 -8.56665735 +1 -4.15435072 +1
H 2.43395748 +1 -5.73959625 +1 -1.91886799 +1
Cu -2.73676006 +1 -3.58473054 +1 -5.32598839 +1
Cu 1.34844788 +1 4.01376803 +1 -3.15221547 +1
Cu 0.07200162 +1 6.87386888 +1 -4.54905768 +1
Cu -5.29581062 +1 1.31213874 +1 -4.81624973 +1
O 1.75691833 +1 5.04860914 +1 -1.56254451 +1
O -6.98341115 +1 2.12752053 +1 -4.33762067 +1
O -3.50611662 +1 5.50818115 +1 -3.16853305 +1
O -0.38280422 +1 5.66808561 +1 -6.04205650 +1
O -0.18885751 +1 5.38849325 +1 -3.14206603 +1
O -4.66596993 +1 2.89079155 +1 -3.66199762 +1
O -5.52600017 +1 -0.20481294 +1 -3.41736843 +1
O 0.56892859 +1 2.45773332 +1 -2.02070565 +1
H 2.02081894 +1 4.47579622 +1 -0.85276480 +1
H -7.64558945 +1 1.50376789 +1 -4.06905529 +1
H -3.27624138 +1 4.95022337 +1 -2.43452997 +1
H -1.01202144 +1 5.00579182 +1 -5.77636032 +1
H -1.05866181 +1 5.06226958 +1 -3.33854404 +1
H -3.93233068 +1 2.68062338 +1 -3.09994410 +1
H -6.38832189 +1 -0.53552407 +1 -3.63316071 +1
H 1.26779870 +1 2.29061942 +1 -1.40069631 +1
Cu -3.91511919 +1 4.47142946 +1 -4.77743813 +1
Cu 2.61690406 +1 1.99666737 +1 -5.07356932 +1
Cu 1.32363967 +1 4.86342188 +1 -6.49011479 +1
Cu -4.01320266 +1 -0.69800785 +1 -6.73409232 +1
O 3.01285073 +1 3.04048294 +1 -3.48448954 +1
O -5.73829004 +1 0.10942956 +1 -6.27637084 +1
O -2.26137599 +1 3.50350193 +1 -5.09169541 +1
O 0.88398000 +1 3.65837361 +1 -7.96213785 +1
O 1.06131878 +1 3.37436481 +1 -5.07944825 +1
O -3.42024098 +1 0.89797975 +1 -5.59333515 +1
O -4.26450272 +1 -2.21578809 +1 -5.34091623 +1
O 1.81074101 +1 0.45520608 +1 -3.94195524 +1
H 3.25492848 +1 2.46919503 +1 -2.76453626 +1
H -6.38644266 +1 -0.52754483 +1 -5.99995064 +1
H -2.03307233 +1 2.94956838 +1 -4.35385826 +1
H 0.23986349 +1 3.00980788 +1 -7.70352211 +1
H 0.19694070 +1 3.04069052 +1 -5.27746102 +1
H -2.73611369 +1 0.72478551 +1 -4.96114663 +1
H -5.12889163 +1 -2.54217947 +1 -5.55912098 +1
H 2.48068727 +1 0.32638131 +1 -3.28315980 +1
Cu -2.63941406 +1 2.46533024 +1 -6.70106719 +1
Cu 3.85049051 +1 -0.03081464 +1 -7.00747207 +1
Cu 2.59073257 +1 2.84752768 +1 -8.41192629 +1
Cu -2.76905991 +1 -2.73003750 +1 -8.66032007 +1
O 4.27130393 +1 1.02658778 +1 -5.41325062 +1
O -4.46921929 +1 -1.89477557 +1 -8.18908574 +1
O -0.99229243 +1 1.49525514 +1 -7.00872805 +1
O 2.13399234 +1 1.64830601 +1 -9.88924720 +1
O 2.31524564 +1 1.35244161 +1 -6.99054403 +1
O -2.14973401 +1 -1.12352210 +1 -7.51429088 +1
O -3.03378517 +1 -4.23101244 +1 -7.28233136 +1
O 3.07886231 +1 -1.56275675 +1 -5.86111302 +1
H 4.52583233 +1 0.46174581 +1 -4.69480044 +1
H -5.13325518 +1 -2.51449239 +1 -7.91301371 +1
H -0.78647627 +1 0.92901180 +1 -6.27214104 +1
H 1.49040620 +1 0.99800811 +1 -9.62843047 +1
H 1.42384993 +1 1.08346893 +1 -7.16411570 +1
H -1.45904740 +1 -1.30461805 +1 -6.89203106 +1
H -3.90281540 +1 -4.55357839 +1 -7.48443527 +1
H 3.75196747 +1 -1.68740468 +1 -5.20412439 +1
Cu -1.38601087 +1 0.44167684 +1 -8.62657201 +1
Tv 3.73908733 +1 -6.05084169 +1 -5.81119615 +1
Tv 9.44149567 +1 0.86762418 +1 4.92247148 +1
Tv 2.69583096 +1 8.03381929 +1 -6.63009306 +1