SUMMARY OF RM1 CALCULATION, Site No: XXXXX
MOPAC2012 (Version: 14.014L)
Fri Jan 31 11:11:29 2014
No. of days left = 348
Empirical Formula: C12 H26 N O10 Eu = 50 atoms
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
Europium complex, CCDC: FOCQOD
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 208.04718 KCAL/MOL = 870.46940 KJ/MOL
TOTAL ENERGY = -5263.90216 EV
ELECTRONIC ENERGY = -40922.02128 EV
CORE-CORE REPULSION = 35658.11912 EV
GRADIENT NORM = 0.23148
DIPOLE = 11.21428 DEBYE POINT GROUP: C1
NO. OF FILLED LEVELS = 70
CHARGE ON SYSTEM = 2
IONIZATION POTENTIAL = 17.665261 EV
HOMO LUMO ENERGIES (EV) = -17.665 -5.168
MOLECULAR WEIGHT = 496.302
COSMO AREA = 320.74 SQUARE ANGSTROMS
COSMO VOLUME = 417.57 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 24 H 40 9.88931
H 32 O 17 8.00892
H 47 H 18 6.68211
SCF CALCULATIONS = 1004
WALL-CLOCK TIME = 22.637 SECONDS
COMPUTATION TIME = 4 MINUTES AND 28.886 SECONDS
FINAL GEOMETRY OBTAINED
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
Europium complex, CCDC: FOCQOD
Eu 0.05393040 +1 -0.13990481 +1 -0.13697337 +1
O 2.36760418 +1 0.59989128 +1 0.46774073 +1
O 0.29183539 +1 2.27993277 +1 -0.74057396 +1
O -1.82475731 +1 -1.39135547 +1 0.94948046 +1
O 0.80686189 +1 -0.78397450 +1 2.18147414 +1
O -2.06981553 +1 -0.06425754 +1 -1.45155369 +1
O 1.47493524 +1 0.15849509 +1 -2.17584038 +1
O -1.48705704 +1 1.44454940 +1 1.04848435 +1
O 0.55583433 +1 -2.51141293 +1 0.13917363 +1
O -0.03620710 +1 -1.95553176 +1 -1.76919588 +1
H 1.49330707 +1 -0.45735989 +1 -2.94244354 +1
H 2.95870407 +1 0.19630966 +1 1.13650174 +1
H -0.42181436 +1 2.94411810 +1 -0.82218232 +1
H -1.75498535 +1 -2.31658030 +1 1.26849706 +1
H -1.27268667 +1 2.21004784 +1 1.61808775 +1
H -2.17362948 +1 -0.45055676 +1 -2.34841451 +1
O 0.42956333 +1 -4.04822959 +1 -1.39592227 +1
H 0.89357972 +1 -0.32830156 +1 3.04070638 +1
H 1.05605807 +1 -1.69619213 +1 2.45350764 +1
N 0.32565076 +1 -2.93004753 +1 -1.03922005 +1
C 2.46625801 +1 1.11451099 +1 -2.54181016 +1
H 2.85549746 +1 0.85941057 +1 -3.56866963 +1
C 3.61370894 +1 1.04275234 +1 -1.53911521 +1
H 4.46644443 +1 1.64787678 +1 -1.92633566 +1
H 4.02573791 +1 0.00991892 +1 -1.48596029 +1
C 3.24248315 +1 1.54994703 +1 -0.15016915 +1
H 4.17446563 +1 1.63225637 +1 0.47895381 +1
C 2.54386020 +1 2.90505086 +1 -0.17780640 +1
H 3.30954810 +1 3.68388634 +1 -0.40928763 +1
H 2.18247962 +1 3.18559503 +1 0.83579078 +1
C 1.42548810 +1 3.02312765 +1 -1.20691859 +1
H 1.12225689 +1 4.10522604 +1 -1.29440350 +1
C 1.82170846 +1 2.49641828 +1 -2.58115796 +1
H 2.53993945 +1 3.21217793 +1 -3.04542211 +1
H 0.95235067 +1 2.50602734 +1 -3.27542286 +1
C -3.21047178 +1 -1.11308184 +1 1.13514519 +1
H -3.67245815 +1 -1.94893831 +1 1.73399588 +1
C -3.34594761 +1 0.19094839 +1 1.91515923 +1
H -2.80280782 +1 0.13021654 +1 2.88398096 +1
H -4.41320630 +1 0.31166799 +1 2.21669777 +1
C -2.92099274 +1 1.42618578 +1 1.13055008 +1
H -3.24625380 +1 2.35072930 +1 1.68754180 +1
C -3.49205729 +1 1.47368095 +1 -0.28333152 +1
H -3.03237641 +1 2.29934936 +1 -0.86955537 +1
H -4.56610335 +1 1.76940236 +1 -0.20921587 +1
C -3.42290991 +1 0.15940604 +1 -1.05663689 +1
H -4.05886025 +1 0.25074050 +1 -1.98336245 +1
C -3.89063107 +1 -1.03331758 +1 -0.22817740 +1
H -3.75361192 +1 -1.98342955 +1 -0.79241699 +1
H -4.99330564 +1 -0.96838265 +1 -0.08182719 +1