******************************************************************************* ** Site#: XXXXX For non-commercial use only Version 14.014L 64BITS** ******************************************************************************* ** Cite this work as: ** ** ** ** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, ** ** Version 14.014L web: HTTP://OpenMOPAC.net Days remaining: 348 ** ** ** ** AND ** ** ** ** (b) Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. ** ** DOI: 10.1021/ct3004645. ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* RM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Fri Jan 31 11:11:06 2014 * * SPARKLE - Use SPARKLES when they exist. * RM1 - The RM1 Hamiltonian to be used * * * * CHARGE ON SYSTEM = 2 * * * * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * BFGS - USE THE BFGS GEOMETRY OPTIMIZER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 0.250 ******************************************************************************* RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 * 0.00000000 * 0.00000000 * 2 O 2.40130002 * 0.00000000 * 0.00000000 * 3 O 0.69272495 * 2.31174154 * 0.00000000 * 4 O -1.74208941 * -1.42261241 * 0.88114810 * 5 O 0.59473008 * 0.28616239 * 2.33616110 * 6 O -1.88991756 * 0.17864001 * -1.53325646 * 7 O 0.78618133 * 0.59319981 * -2.24496885 * 8 O -1.71849639 * 1.45177465 * 1.02826190 * 9 O 0.90508214 * -2.20800854 * 0.70035724 * 10 O 0.42283274 * -2.04366622 * -1.40775102 * 11 H 0.37967013 * 0.38556078 * -2.91434072 * 12 H 2.87373633 * -0.42135843 * 0.27326044 * 13 H 0.25306359 * 2.68419559 * -0.01458884 * 14 H -1.57504704 * -2.38328202 * 0.75430366 * 15 H -1.46067681 * 1.86680515 * 1.86564419 * 16 H -1.76867051 * 0.72069655 * -2.20610873 * 17 O 1.34378762 * -3.86708382 * -0.65955928 * 18 H 0.22181608 * 0.63212104 * 2.95801273 * 19 H 1.23272418 * 0.06905574 * 2.51713941 * 20 N 0.91123357 * -2.74292616 * -0.46700128 * 21 C 1.89697846 * 1.40491868 * -2.66064429 * 22 H 1.92354894 * 1.34108184 * -3.63820191 * 23 C 3.21040236 * 0.81825332 * -2.15131384 * 24 H 3.89675095 * 1.27038267 * -2.61385276 * 25 H 3.38320486 * -0.03979322 * -2.45906099 * 26 C 3.35005184 * 0.90361758 * -0.62906027 * 27 H 4.17698273 * 0.66965138 * -0.33938343 * 28 C 3.10820801 * 2.30305163 * -0.10322445 * 29 H 3.80084637 * 2.80117110 * -0.32536746 * 30 H 3.07858663 * 2.37966562 * 1.06418940 * 31 C 1.82958937 * 2.94494796 * -0.63733023 * 32 H 1.80311696 * 3.83633627 * -0.44973049 * 33 C 1.69270438 * 2.84098678 * -2.13731385 * 34 H 2.54281775 * 3.41933752 * -2.55924717 * 35 H 0.80436553 * 3.17809990 * -2.36348129 * 36 C -3.19488073 * -1.23160512 * 0.88534922 * 37 H -3.52615009 * -1.95942861 * 1.25981212 * 38 C -3.52975435 * -0.01378567 * 1.71620102 * 39 H -3.19427758 * -0.10216073 * 2.59973137 * 40 H -4.52918811 * -0.01840836 * 1.95509992 * 41 C -3.16993270 * 1.30312448 * 1.04270299 * 42 H -3.69513481 * 2.00927164 * 1.63338646 * 43 C -3.69507304 * 1.37915277 * -0.38594092 * 44 H -3.36667208 * 2.06119287 * -0.75073972 * 45 H -4.51070696 * 1.37847747 * -0.52318261 * 46 C -3.33364629 * 0.17991410 * -1.24258320 * 47 H -3.78416834 * 0.08780597 * -2.25889333 * 48 C -3.70408394 * -1.10971309 * -0.55849641 * 49 H -3.41471395 * -1.76110445 * -1.04094717 * 50 H -4.66996008 * -1.16723872 * -0.55361628 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 O 2.4013 0.0000 0.0000 3 O 0.6927 2.3117 0.0000 4 O -1.7421 -1.4226 0.8811 5 O 0.5947 0.2862 2.3362 6 O -1.8899 0.1786 -1.5333 7 O 0.7862 0.5932 -2.2450 8 O -1.7185 1.4518 1.0283 9 O 0.9051 -2.2080 0.7004 10 O 0.4228 -2.0437 -1.4078 11 H 0.3797 0.3856 -2.9143 12 H 2.8737 -0.4214 0.2733 13 H 0.2531 2.6842 -0.0146 14 H -1.5750 -2.3833 0.7543 15 H -1.4607 1.8668 1.8656 16 H -1.7687 0.7207 -2.2061 17 O 1.3438 -3.8671 -0.6596 18 H 0.2218 0.6321 2.9580 19 H 1.2327 0.0691 2.5171 20 N 0.9112 -2.7429 -0.4670 21 C 1.8970 1.4049 -2.6606 22 H 1.9235 1.3411 -3.6382 23 C 3.2104 0.8183 -2.1513 24 H 3.8968 1.2704 -2.6139 25 H 3.3832 -0.0398 -2.4591 26 C 3.3501 0.9036 -0.6291 27 H 4.1770 0.6697 -0.3394 28 C 3.1082 2.3031 -0.1032 29 H 3.8008 2.8012 -0.3254 30 H 3.0786 2.3797 1.0642 31 C 1.8296 2.9449 -0.6373 32 H 1.8031 3.8363 -0.4497 33 C 1.6927 2.8410 -2.1373 34 H 2.5428 3.4193 -2.5592 35 H 0.8044 3.1781 -2.3635 36 C -3.1949 -1.2316 0.8853 37 H -3.5262 -1.9594 1.2598 38 C -3.5298 -0.0138 1.7162 39 H -3.1943 -0.1022 2.5997 40 H -4.5292 -0.0184 1.9551 41 C -3.1699 1.3031 1.0427 42 H -3.6951 2.0093 1.6334 43 C -3.6951 1.3792 -0.3859 44 H -3.3667 2.0612 -0.7507 45 H -4.5107 1.3785 -0.5232 46 C -3.3336 0.1799 -1.2426 47 H -3.7842 0.0878 -2.2589 48 C -3.7041 -1.1097 -0.5585 49 H -3.4147 -1.7611 -1.0409 50 H -4.6700 -1.1672 -0.5536 ===================== shared-memory parallel CPU Section ====================== ** ** ** MOPAC calculations will run in shared-memory parallel CPUs ** ** ** ** Number of Threads = 12 ** ** ** ** ** ** For information on this work, see: ** ** ** ** Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. ** ** DOI: 10.1021/ct3004645. ** ** ** ===================== shared-memory parallel CPU Section ====================== H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) Eu: (RM1): Filho, M.A.M., Dutra, J.D.L., et al RSC Adv., 2013, DOI: 10.1039/C3RA41406J Empirical Formula: C12 H26 N O10 Eu = 50 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 70 Geometry optimization using BFGS CYCLE: 1 TIME: 0.066 TIME LEFT: 2.00D GRAD.: 520.417 HEAT: 347.9237 CYCLE: 581 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 0.270 HEAT: 208.0473 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- 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 RM1 CALCULATION MOPAC2012 (Version: 14.014L) Fri Jan 31 11:11:29 2014 No. of days left = 348 FINAL HEAT OF FORMATION = 208.04718 KCAL/MOL = 870.46940 KJ/MOL TOTAL ENERGY = -5263.90216 EV ELECTRONIC ENERGY = -40922.02128 EV POINT GROUP: C1 CORE-CORE REPULSION = 35658.11912 EV COSMO AREA = 320.74 SQUARE ANGSTROMS COSMO VOLUME = 417.57 CUBIC ANGSTROMS GRADIENT NORM = 0.23148 IONIZATION POTENTIAL = 17.665261 EV HOMO LUMO ENERGIES (EV) = -17.665 -5.168 NO. OF FILLED LEVELS = 70 MOLECULAR WEIGHT = 496.302 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 28.874 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.05393040 * -0.13990481 * -0.13697337 * 2 O 2.36760418 * 0.59989128 * 0.46774073 * 3 O 0.29183539 * 2.27993277 * -0.74057396 * 4 O -1.82475731 * -1.39135547 * 0.94948046 * 5 O 0.80686189 * -0.78397450 * 2.18147414 * 6 O -2.06981553 * -0.06425754 * -1.45155369 * 7 O 1.47493524 * 0.15849509 * -2.17584038 * 8 O -1.48705704 * 1.44454940 * 1.04848435 * 9 O 0.55583433 * -2.51141293 * 0.13917363 * 10 O -0.03620710 * -1.95553176 * -1.76919588 * 11 H 1.49330707 * -0.45735989 * -2.94244354 * 12 H 2.95870407 * 0.19630966 * 1.13650174 * 13 H -0.42181436 * 2.94411810 * -0.82218232 * 14 H -1.75498535 * -2.31658030 * 1.26849706 * 15 H -1.27268667 * 2.21004784 * 1.61808775 * 16 H -2.17362948 * -0.45055676 * -2.34841451 * 17 O 0.42956333 * -4.04822959 * -1.39592227 * 18 H 0.89357972 * -0.32830156 * 3.04070638 * 19 H 1.05605807 * -1.69619213 * 2.45350764 * 20 N 0.32565076 * -2.93004753 * -1.03922005 * 21 C 2.46625801 * 1.11451099 * -2.54181016 * 22 H 2.85549746 * 0.85941057 * -3.56866963 * 23 C 3.61370894 * 1.04275234 * -1.53911521 * 24 H 4.46644443 * 1.64787678 * -1.92633566 * 25 H 4.02573791 * 0.00991892 * -1.48596029 * 26 C 3.24248315 * 1.54994703 * -0.15016915 * 27 H 4.17446563 * 1.63225637 * 0.47895381 * 28 C 2.54386020 * 2.90505086 * -0.17780640 * 29 H 3.30954810 * 3.68388634 * -0.40928763 * 30 H 2.18247962 * 3.18559503 * 0.83579078 * 31 C 1.42548810 * 3.02312765 * -1.20691859 * 32 H 1.12225689 * 4.10522604 * -1.29440350 * 33 C 1.82170846 * 2.49641828 * -2.58115796 * 34 H 2.53993945 * 3.21217793 * -3.04542211 * 35 H 0.95235067 * 2.50602734 * -3.27542286 * 36 C -3.21047178 * -1.11308184 * 1.13514519 * 37 H -3.67245815 * -1.94893831 * 1.73399588 * 38 C -3.34594761 * 0.19094839 * 1.91515923 * 39 H -2.80280782 * 0.13021654 * 2.88398096 * 40 H -4.41320630 * 0.31166799 * 2.21669777 * 41 C -2.92099274 * 1.42618578 * 1.13055008 * 42 H -3.24625380 * 2.35072930 * 1.68754180 * 43 C -3.49205729 * 1.47368095 * -0.28333152 * 44 H -3.03237641 * 2.29934936 * -0.86955537 * 45 H -4.56610335 * 1.76940236 * -0.20921587 * 46 C -3.42290991 * 0.15940604 * -1.05663689 * 47 H -4.05886025 * 0.25074050 * -1.98336245 * 48 C -3.89063107 * -1.03331758 * -0.22817740 * 49 H -3.75361192 * -1.98342955 * -0.79241699 * 50 H -4.99330564 * -0.96838265 * -0.08182719 * CARTESIAN COORDINATES 1 Eu 0.053930397 -0.139904805 -0.136973367 2 O 2.367604183 0.599891281 0.467740728 3 O 0.291835386 2.279932767 -0.740573960 4 O -1.824757310 -1.391355466 0.949480460 5 O 0.806861890 -0.783974499 2.181474143 6 O -2.069815532 -0.064257535 -1.451553690 7 O 1.474935243 0.158495088 -2.175840379 8 O -1.487057040 1.444549399 1.048484347 9 O 0.555834326 -2.511412928 0.139173631 10 O -0.036207100 -1.955531756 -1.769195878 11 H 1.493307067 -0.457359886 -2.942443541 12 H 2.958704073 0.196309663 1.136501744 13 H -0.421814365 2.944118105 -0.822182322 14 H -1.754985346 -2.316580304 1.268497061 15 H -1.272686668 2.210047845 1.618087755 16 H -2.173629478 -0.450556758 -2.348414511 17 O 0.429563329 -4.048229593 -1.395922275 18 H 0.893579724 -0.328301558 3.040706377 19 H 1.056058066 -1.696192128 2.453507645 20 N 0.325650758 -2.930047533 -1.039220047 21 C 2.466258014 1.114510991 -2.541810156 22 H 2.855497463 0.859410567 -3.568669631 23 C 3.613708939 1.042752341 -1.539115213 24 H 4.466444434 1.647876779 -1.926335656 25 H 4.025737909 0.009918917 -1.485960288 26 C 3.242483148 1.549947029 -0.150169147 27 H 4.174465632 1.632256368 0.478953813 28 C 2.543860201 2.905050858 -0.177806402 29 H 3.309548101 3.683886340 -0.409287626 30 H 2.182479625 3.185595027 0.835790780 31 C 1.425488098 3.023127646 -1.206918590 32 H 1.122256886 4.105226042 -1.294403497 33 C 1.821708459 2.496418282 -2.581157961 34 H 2.539939449 3.212177929 -3.045422112 35 H 0.952350668 2.506027343 -3.275422863 36 C -3.210471785 -1.113081844 1.135145185 37 H -3.672458148 -1.948938306 1.733995879 38 C -3.345947613 0.190948393 1.915159232 39 H -2.802807818 0.130216540 2.883980955 40 H -4.413206297 0.311667993 2.216697775 41 C -2.920992736 1.426185778 1.130550076 42 H -3.246253800 2.350729304 1.687541801 43 C -3.492057292 1.473680950 -0.283331518 44 H -3.032376410 2.299349358 -0.869555370 45 H -4.566103348 1.769402360 -0.209215865 46 C -3.422909906 0.159406035 -1.056636892 47 H -4.058860250 0.250740496 -1.983362448 48 C -3.890631066 -1.033317582 -0.228177403 49 H -3.753611921 -1.983429547 -0.792416990 50 H -4.993305636 -0.968382647 -0.081827191 Empirical Formula: C12 H26 N O10 Eu = 50 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -47.90953 -45.99583 -45.83293 -44.06744 -43.89259 -43.61178 -43.48984 -43.38996 -43.16942 -41.04248 -39.91252 -39.83623 -35.91802 -35.89637 -35.86159 -35.76932 -30.75245 -29.55834 -29.51598 -29.43435 -29.37018 -27.20694 -27.06332 -26.05783 -25.98580 -25.89459 -25.77769 -25.56815 -25.50308 -25.43188 -25.41287 -24.99331 -24.83336 -23.81581 -23.59892 -23.54977 -23.29197 -23.21730 -22.75488 -22.70101 -22.65696 -22.51783 -21.66371 -21.63716 -21.46014 -21.44533 -21.11416 -20.96435 -20.91813 -19.70202 -19.68868 -19.61445 -19.48463 -19.46018 -19.39352 -19.26251 -19.22225 -19.16020 -19.15230 -19.09763 -18.96267 -18.85934 -18.48252 -18.45504 -17.89940 -17.87829 -17.87392 -17.76067 -17.69458 -17.66526 -5.16785 -4.45576 -4.20579 -4.16693 -4.08391 -3.79566 -3.70500 -3.64716 -3.47958 -3.24196 -3.23704 -3.15153 -3.12962 -3.05091 -3.00362 -2.86741 -2.84230 -2.81881 -2.78833 -2.77950 -2.68504 -2.47762 -2.36422 -2.28090 -2.25843 -2.25181 -2.23976 -2.21081 -2.19390 -2.17650 -2.11154 -2.01183 -1.84252 -1.79789 -1.75703 -1.69940 -1.68197 -1.59052 -1.56603 -1.51000 -1.39144 -1.37588 -1.30217 -1.29700 -1.18708 -1.06686 0.13047 1.26881 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 Eu 3.000000 0.0000 2 O -0.570117 6.5701 1.84648 4.72364 3 O -0.568895 6.5689 1.84710 4.72180 4 O -0.557806 6.5578 1.84512 4.71269 5 O -0.587433 6.5874 1.82244 4.76499 6 O -0.567451 6.5675 1.84514 4.72231 7 O -0.566263 6.5663 1.84523 4.72103 8 O -0.572472 6.5725 1.84769 4.72478 9 O -0.722160 6.7222 1.93652 4.78564 10 O -0.712648 6.7126 1.93662 4.77603 11 H 0.306052 0.6939 0.69395 12 H 0.288451 0.7115 0.71155 13 H 0.281002 0.7190 0.71900 14 H 0.296402 0.7036 0.70360 15 H 0.279786 0.7202 0.72021 16 H 0.299686 0.7003 0.70031 17 O -0.109556 6.1096 1.92510 4.18446 18 H 0.279538 0.7205 0.72046 19 H 0.307862 0.6921 0.69214 20 N 0.550056 4.4499 1.43429 3.01565 21 C 0.124708 3.8753 1.18668 2.68862 22 H 0.117377 0.8826 0.88262 23 C -0.225725 4.2257 1.18409 3.04164 24 H 0.141025 0.8590 0.85898 25 H 0.124954 0.8750 0.87505 26 C 0.123343 3.8767 1.19010 2.68656 27 H 0.113550 0.8865 0.88645 28 C -0.217281 4.2173 1.18223 3.03505 29 H 0.144756 0.8552 0.85524 30 H 0.109358 0.8906 0.89064 31 C 0.122123 3.8779 1.19091 2.68697 32 H 0.109947 0.8901 0.89005 33 C -0.222089 4.2221 1.18346 3.03863 34 H 0.141558 0.8584 0.85844 35 H 0.117805 0.8822 0.88220 36 C 0.126174 3.8738 1.18665 2.68718 37 H 0.114931 0.8851 0.88507 38 C -0.218193 4.2182 1.18283 3.03536 39 H 0.113499 0.8865 0.88650 40 H 0.142017 0.8580 0.85798 41 C 0.120323 3.8797 1.19266 2.68702 42 H 0.109471 0.8905 0.89053 43 C -0.214982 4.2150 1.18239 3.03259 44 H 0.103781 0.8962 0.89622 45 H 0.144082 0.8559 0.85592 46 C 0.126413 3.8736 1.18832 2.68527 47 H 0.115588 0.8844 0.88441 48 C -0.229053 4.2291 1.18499 3.04406 49 H 0.127885 0.8721 0.87211 50 H 0.138622 0.8614 0.86138 DIPOLE X Y Z TOTAL POINT-CHG. -1.032 10.672 3.850 11.392 HYBRID 0.150 -0.425 0.620 0.766 SUM -0.882 10.247 4.470 11.214 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 Eu 2 O 1.84648 1.49894 1.62312 1.60158 3 O 1.84710 1.30363 1.50818 1.90999 4 O 1.84512 1.37326 1.43444 1.90499 5 O 1.82244 1.95414 1.36508 1.44576 6 O 1.84514 1.39092 1.87754 1.45385 7 O 1.84523 1.66680 1.48962 1.56461 8 O 1.84769 1.35205 1.60475 1.76799 9 O 1.93652 1.78876 1.83706 1.15982 10 O 1.93662 1.73752 1.37326 1.66525 11 H 0.69395 12 H 0.71155 13 H 0.71900 14 H 0.70360 15 H 0.72021 16 H 0.70031 17 O 1.92510 1.41966 0.98770 1.77709 18 H 0.72046 19 H 0.69214 20 N 1.43429 1.01086 1.01815 0.98664 21 C 1.18668 0.84194 0.84776 0.99891 22 H 0.88262 23 C 1.18409 1.00597 1.09234 0.94333 24 H 0.85898 25 H 0.87505 26 C 1.19010 0.90750 0.83904 0.94002 27 H 0.88645 28 C 1.18223 1.01556 0.99504 1.02445 29 H 0.85524 30 H 0.89064 31 C 1.19091 0.80867 0.95051 0.92779 32 H 0.89005 33 C 1.18346 1.07893 0.99164 0.96806 34 H 0.85844 35 H 0.88220 36 C 1.18665 0.74680 0.97902 0.96136 37 H 0.88507 38 C 1.18283 1.09928 0.93475 1.00132 39 H 0.88650 40 H 0.85798 41 C 1.19266 0.70612 1.00958 0.97132 42 H 0.89053 43 C 1.18239 1.09210 0.98846 0.95203 44 H 0.89622 45 H 0.85592 46 C 1.18832 0.76452 0.93251 0.98824 47 H 0.88441 48 C 1.18499 1.06113 1.01443 0.96850 49 H 0.87211 50 H 0.86138 TOTAL JOB TIME: 22.64 SECONDS == MOPAC DONE ==