SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:23:52 2021
No. of days remaining = 365
Empirical Formula: C24 H20 O34 Be4 K8 = 90 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium beryllium bis(malonate) hemihydrate (MALBEK)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2542.55459 KCAL/MOL = -10638.04839 KJ/MOL
H.o.F. per unit cell = -1271.27729 KCAL, for 2 unit cells, unit cell = C12 H10 O17 Be2 K4
TOTAL ENERGY = -13468.83310 EV
ELECTRONIC ENERGY = -65197161.14522 EV
CORE-CORE REPULSION = 65183692.31211 EV
VOLUME OF UNIT CELL = 1138.539 CUBIC ANGSTROMS
DENSITY = 1.752 GRAMS/CC
A = 16.690 ANGSTROMS
B = 9.832 ANGSTROMS
C = 13.699 ANGSTROMS
ALPHA = 117.790 DEGREES
BETA = 141.483 DEGREES
GAMMA = 81.489 DEGREES
GRADIENT NORM = 12.36270 = 1.30314 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 10.605923 EV
HOMO LUMO ENERGIES (EV) = -10.606 0.864
MOLECULAR WEIGHT = 1201.2367
Pressure required to constrain translation vectors
Tv( 91) Pressure: 0.14 GPa
Tv( 92) Pressure: 0.08 GPa
Tv( 93) Pressure: -0.09 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 5 MINUTES AND 58.414 SECONDS
COMPUTATION TIME = 5 MINUTES AND 53.492 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium beryllium bis(malonate) hemihydrate (MALBEK)
Be 0.03504599 +1 -0.43529116 +1 0.24723045 +1
K -9.80289130 +1 4.10718534 +1 -1.11629366 +1
K 3.29727201 +1 -4.95643151 +1 1.70666792 +1
K -3.23102805 +1 -0.79845312 +1 5.15351857 +1
K -3.65278182 +1 0.34671181 +1 -5.05272995 +1
K -8.74887654 +1 1.57582933 +1 2.49396713 +1
K 2.26220945 +1 -2.42331856 +1 -1.82024354 +1
K -4.29930995 +1 1.73460109 +1 1.53400648 +1
K -2.60759444 +1 -2.19226239 +1 -1.51372835 +1
O 1.12269222 +1 -4.67062327 +1 -3.30706959 +1
O 2.04321803 +1 -6.62623724 +1 -2.91420249 +1
C 1.17974307 +1 -5.79301145 +1 -2.66579529 +1
C 0.26596751 +1 -6.02413261 +1 -1.48653944 +1
C -1.15057367 +1 -5.53448376 +1 -1.58635952 +1
O -1.48308295 +1 -4.67264874 +1 -2.48888089 +1
O -2.00143785 +1 -5.94560684 +1 -0.80157467 +1
O -0.39048834 +1 -2.53472173 +1 -3.51202729 +1
O -0.94218975 +1 -0.65415859 +1 -4.46597134 +1
C -0.72413869 +1 -1.86711401 +1 -4.55429202 +1
C -0.86461180 +1 -2.56425002 +1 -5.87842486 +1
C -1.55557153 +1 -3.89140729 +1 -5.71911094 +1
O -0.98858601 +1 -4.78404888 +1 -4.97138952 +1
O -2.63174055 +1 -4.14010727 +1 -6.25249098 +1
Be -0.38623793 +1 -4.17549147 +1 -3.58954942 +1
H 0.73426336 +1 -5.54552484 +1 -0.59151473 +1
H 0.24723699 +1 -7.12429113 +1 -1.27369427 +1
H 0.15014459 +1 -2.74265816 +1 -6.33356093 +1
H -1.38033882 +1 -1.93531966 +1 -6.63072410 +1
O 5.04899948 +1 -4.18888850 +1 -3.01285219 +1
O 4.26121538 +1 -4.41808415 +1 -0.99715654 +1
C 5.13328028 +1 -4.67545648 +1 -1.82494240 +1
C 6.22855330 +1 -5.64601772 +1 -1.46322008 +1
C 7.56258716 +1 -5.51982858 +1 -2.14918411 +1
O 7.68332472 +1 -4.86882648 +1 -3.25475095 +1
O 8.54083570 +1 -6.08809602 +1 -1.67061898 +1
O 6.18677143 +1 -4.51522336 +1 -5.36246997 +1
O 5.81255588 +1 -3.95375892 +1 -7.43503351 +1
C 5.92373216 +1 -3.62334940 +1 -6.25436351 +1
C 5.64400855 +1 -2.22002613 +1 -5.79800881 +1
C 6.61063258 +1 -1.71558854 +1 -4.76243502 +1
O 6.88761665 +1 -2.45201181 +1 -3.74463691 +1
O 7.05799187 +1 -0.56822451 +1 -4.82164194 +1
Be 6.43225232 +1 -4.01525198 +1 -3.82839449 +1
H 5.84905191 +1 -6.67772686 +1 -1.66745308 +1
H 6.39191492 +1 -5.61829946 +1 -0.35247852 +1
H 4.61301618 +1 -2.20111598 +1 -5.34143555 +1
H 5.58366814 +1 -1.50819818 +1 -6.65040606 +1
O -1.47376513 +1 0.06189216 +1 -0.03167194 +1
O -2.40248103 +1 2.01161004 +1 -0.43370559 +1
C -1.53575093 +1 1.18040874 +1 -0.67869696 +1
C -0.62165905 +1 1.41224188 +1 -1.85715897 +1
C 0.79669544 +1 0.92796745 +1 -1.75323488 +1
O 1.12963469 +1 0.06183092 +1 -0.85511343 +1
O 1.64797762 +1 1.34623998 +1 -2.53386828 +1
O 0.03311555 +1 -2.07675197 +1 0.16841237 +1
O 0.59292498 +1 -3.95917520 +1 1.11303821 +1
C 0.37343075 +1 -2.74681185 +1 1.20692215 +1
C 0.52103800 +1 -2.05282659 +1 2.53191399 +1
C 1.21545711 +1 -0.72719366 +1 2.37287077 +1
O 0.65008455 +1 0.16701226 +1 1.62665448 +1
O 2.29215777 +1 -0.48105444 +1 2.90657309 +1
H -1.08709277 +1 0.93073234 +1 -2.75204927 +1
H -0.60649471 +1 2.51193706 +1 -2.07306383 +1
H -0.49129472 +1 -1.87059242 +1 2.99089234 +1
H 1.03571978 +1 -2.68518636 +1 3.28198601 +1
O -5.38910529 +1 -0.42796624 +1 -0.33070077 +1
O -4.58299487 +1 -0.18899938 +1 -2.33739260 +1
C -5.46823132 +1 0.05733156 +1 -1.51970126 +1
C -6.57278683 +1 1.00911716 +1 -1.90089901 +1
C -7.89994647 +1 0.90545546 +1 -1.19775532 +1
O -8.01671365 +1 0.27082485 +1 -0.08335635 +1
O -8.87743210 +1 1.47704046 +1 -1.67557687 +1
O -6.52752185 +1 -0.09326898 +1 2.01874331 +1
O -6.15522047 +1 -0.66183471 +1 4.08911613 +1
C -6.27478563 +1 -0.99018421 +1 2.90875172 +1
C -6.01751614 +1 -2.39605574 +1 2.44884774 +1
C -6.98780271 +1 -2.88927834 +1 1.41026265 +1
O -7.27018941 +1 -2.14724266 +1 0.39699149 +1
O -7.43522959 +1 -4.03639258 +1 1.46962298 +1
Be -6.77110383 +1 -0.59596702 +1 0.48587785 +1
H -6.19456340 +1 2.04898433 +1 -1.74183621 +1
H -6.74935305 +1 0.94196470 +1 -3.00845866 +1
H -4.98389516 +1 -2.43141121 +1 1.99955539 +1
H -5.97142657 +1 -3.11021117 +1 3.30092166 +1
O 2.27042005 +1 -2.49702029 +1 -5.82520649 +1
H 1.93445837 +1 -3.22182247 +1 -5.27965871 +1
H 2.74261580 +1 -1.89398845 +1 -5.23058244 +1
O -2.61215273 +1 -2.15634233 +1 2.49120934 +1
H -2.28614698 +1 -1.42826348 +1 1.94358868 +1
H -3.09477014 +1 -2.75313747 +1 1.89917834 +1
Tv -12.69911891 +1 7.92663900 +1 7.37932161 +1
Tv -2.29995662 +1 6.17335608 +1 -7.29834545 +1
Tv 13.22143930 +1 -3.08726438 +1 1.82645257 +1