******************************************************************************* ** Site#: 6211 For non-commercial use only Version 12.310L ** ******************************************************************************* ** Cite this work as: MOPAC2012, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 12.310L web: HTTP://OpenMOPAC.net Days remaining: 336 ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Wed Dec 5 11:25:40 2012 * * AM1 - The AM1 Hamiltonian to be used * SPARKLE - Use SPARKLES when they exist. * SINGLET - SPIN STATE DEFINED AS A SINGLET * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES * * * * 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 .250 * AUX - OUTPUT AUXILIARY INFORMATION ******************************************************************************* AM1 XYZ AUX GNORM=0.25 BFGS SPARKLE POLAR(E=(0.0)) CHARGE=2 Singlet Europium complex, CCDC: LOWBEE ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 * 0.00000000 * 0.00000000 * 2 O 2.37949999 * 0.00000000 * 0.00000000 * 3 O 0.95265558 * 2.18843815 * 0.00000000 * 4 O 0.89482990 * -1.01285659 * 2.06134246 * 5 O -0.52131986 * 1.21683223 * -2.09913788 * 6 O -2.08147847 * 1.35304395 * 0.09726086 * 7 O 0.57901471 * -2.43857772 * -0.12913101 * 8 O -2.02142768 * -1.26608257 * -1.15547858 * 9 O -1.86136470 * -1.49363746 * 1.20689809 * 10 N -0.52145819 * 1.35766038 * 2.34127614 * 11 N 1.04824354 * -1.04304641 * -2.36705100 * 12 S -2.44859643 * -2.05847871 * -0.00145943 * 13 N 1.82536061 * 2.53814821 * 0.94821672 * 14 N 3.05749512 * 0.64782944 * -0.95426200 * 15 O -2.37627897 * -3.47712161 * -0.16085482 * 16 C -4.24656893 * -1.75294117 * 0.14723417 * 17 F -4.73147409 * -2.34641694 * 1.22516010 * 18 F -4.87314478 * -2.24370190 * -0.90784077 * 19 F -4.53114538 * -0.46293826 * 0.22823456 * 20 C -0.64124630 * 0.48311962 * -3.34299243 * 21 H -0.83026022 * 1.08687565 * -4.07762344 * 22 H -1.35705790 * -0.17051086 * -3.28622999 * 23 C 0.68934789 * -0.20128021 * -3.54433725 * 24 H 0.64763886 * -0.75861876 * -4.33762796 * 25 H 1.37883100 * 0.46844402 * -3.68469502 * 26 C 0.42439861 * -2.39110089 * -2.51940829 * 27 H 0.78660961 * -2.82564435 * -3.30724151 * 28 H -0.53169053 * -2.28938831 * -2.64841279 * 29 C 0.67612769 * -3.26638465 * -1.30572792 * 30 H 0.01699167 * -3.97968715 * -1.26669958 * 31 H 1.55839316 * -3.66737075 * -1.35941353 * 32 C 0.83456614 * -3.15911181 * 1.10565623 * 33 H 1.33520607 * -3.96869879 * 0.92270519 * 34 H -0.00207458 * -3.40370448 * 1.53304298 * 35 C 1.62190744 * -2.25147272 * 1.99040377 * 36 H 1.71612045 * -2.63845562 * 2.87321771 * 37 H 2.50512730 * -2.10349511 * 1.62133573 * 38 C 1.31249920 * -0.13022613 * 3.12472647 * 39 H 2.01197931 * 0.46546636 * 2.81739684 * 40 H 1.64733380 * -0.64065958 * 3.87983209 * 41 C 0.08169327 * 0.65096052 * 3.51634527 * 42 H -0.57425926 * 0.04657120 * 3.89757985 * 43 H 0.31961096 * 1.30383331 * 4.19500277 * 44 C -2.00685889 * 1.33231521 * 2.48340362 * 45 H -2.25942632 * 1.83880098 * 3.27018857 * 46 H -2.30141175 * 0.41686799 * 2.61026931 * 47 C -2.69541023 * 1.91184080 * 1.27877249 * 48 H -3.63936231 * 1.69292912 * 1.29828682 * 49 H -2.60496287 * 2.87740953 * 1.27589551 * 50 C -2.61955857 * 1.87662028 * -1.13680482 * 51 H -3.21488497 * 2.62180267 * -0.95693223 * 52 H -3.11813942 * 1.18967300 * -1.60794523 * 53 C -1.44325506 * 2.32762306 * -1.95422499 * 54 H -1.74136473 * 2.62629085 * -2.82784749 * 55 H -0.99896649 * 3.07108985 * -1.51502098 * 56 C 3.56635314 * 1.90855425 * -0.64988902 * 57 C 4.44201244 * 2.49667164 * -1.51513645 * 58 H 4.82641934 * 3.31447134 * -1.29317887 * 59 C 4.77270738 * 1.88245946 * -2.74612237 * 60 C 5.67505158 * 2.47782710 * -3.66189231 * 61 H 6.10117855 * 3.27518073 * -3.44642213 * 62 C 5.91617875 * 1.87227860 * -4.86668302 * 63 H 6.51078444 * 2.26266307 * -5.46440437 * 64 C 5.27770453 * 0.67043129 * -5.21305302 * 65 H 5.45710492 * 0.27344673 * -6.03312414 * 66 C 4.39046760 * 0.07388147 * -4.34907143 * 67 H 3.96339168 * -0.71315677 * -4.59423153 * 68 C 4.12795091 * 0.65971854 * -3.08572180 * 69 C 3.25150979 * 0.05665086 * -2.14093725 * 70 C 2.52682593 * -1.23523587 * -2.33341525 * 71 H 2.81493324 * -1.64090238 * -3.16654498 * 72 H 2.75408613 * -1.84008435 * -1.61021189 * 73 C 3.17804427 * 2.50341285 * 0.63503367 * 74 C 4.08007578 * 3.05054591 * 1.49359574 * 75 H 4.97885236 * 3.08197232 * 1.25828909 * 76 C 3.66626232 * 3.57306112 * 2.74529215 * 77 C 4.58679045 * 4.15818470 * 3.64667070 * 78 H 5.48311749 * 4.23374368 * 3.40890409 * 79 C 4.16436940 * 4.61291335 * 4.86296527 * 80 H 4.76848141 * 5.01376107 * 5.44543403 * 81 C 2.81115793 * 4.47553581 * 5.23715862 * 82 H 2.53792498 * 4.77096308 * 6.07558961 * 83 C 1.88888594 * 3.91624421 * 4.38680021 * 84 H 1.00025903 * 3.83350982 * 4.65151138 * 85 C 2.29423058 * 3.46339729 * 3.10243952 * 86 C 1.37714732 * 2.92817846 * 2.14873380 * 87 C -0.09930250 * 2.78691596 * 2.33860965 * 88 H -0.35468036 * 3.19876615 * 3.17761428 * 89 H -0.55898140 * 3.25505838 * 1.62538254 * 90 O 6.62780808 * 4.56805510 * 0.59596345 * 91 H 6.77199450 * 4.90212707 * -0.30191164 * 92 H 7.40516206 * 4.85236143 * 1.09845285 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 O 2.3795 0.0000 0.0000 3 O 0.9527 2.1884 0.0000 4 O 0.8948 -1.0129 2.0613 5 O -0.5213 1.2168 -2.0991 6 O -2.0815 1.3530 0.0973 7 O 0.5790 -2.4386 -0.1291 8 O -2.0214 -1.2661 -1.1555 9 O -1.8614 -1.4936 1.2069 10 N -0.5215 1.3577 2.3413 11 N 1.0482 -1.0430 -2.3671 12 S -2.4486 -2.0585 -0.0015 13 N 1.8254 2.5381 0.9482 14 N 3.0575 0.6478 -0.9543 15 O -2.3763 -3.4771 -0.1609 16 C -4.2466 -1.7529 0.1472 17 F -4.7315 -2.3464 1.2252 18 F -4.8731 -2.2437 -0.9078 19 F -4.5311 -0.4629 0.2282 20 C -0.6412 0.4831 -3.3430 21 H -0.8303 1.0869 -4.0776 22 H -1.3571 -0.1705 -3.2862 23 C 0.6893 -0.2013 -3.5443 24 H 0.6476 -0.7586 -4.3376 25 H 1.3788 0.4684 -3.6847 26 C 0.4244 -2.3911 -2.5194 27 H 0.7866 -2.8256 -3.3072 28 H -0.5317 -2.2894 -2.6484 29 C 0.6761 -3.2664 -1.3057 30 H 0.0170 -3.9797 -1.2667 31 H 1.5584 -3.6674 -1.3594 32 C 0.8346 -3.1591 1.1057 33 H 1.3352 -3.9687 0.9227 34 H -0.0021 -3.4037 1.5330 35 C 1.6219 -2.2515 1.9904 36 H 1.7161 -2.6385 2.8732 37 H 2.5051 -2.1035 1.6213 38 C 1.3125 -0.1302 3.1247 39 H 2.0120 0.4655 2.8174 40 H 1.6473 -0.6407 3.8798 41 C 0.0817 0.6510 3.5163 42 H -0.5743 0.0466 3.8976 43 H 0.3196 1.3038 4.1950 44 C -2.0069 1.3323 2.4834 45 H -2.2594 1.8388 3.2702 46 H -2.3014 0.4169 2.6103 47 C -2.6954 1.9118 1.2788 48 H -3.6394 1.6929 1.2983 49 H -2.6050 2.8774 1.2759 50 C -2.6196 1.8766 -1.1368 51 H -3.2149 2.6218 -0.9569 52 H -3.1181 1.1897 -1.6079 53 C -1.4433 2.3276 -1.9542 54 H -1.7414 2.6263 -2.8278 55 H -0.9990 3.0711 -1.5150 56 C 3.5664 1.9086 -0.6499 57 C 4.4420 2.4967 -1.5151 58 H 4.8264 3.3145 -1.2932 59 C 4.7727 1.8825 -2.7461 60 C 5.6751 2.4778 -3.6619 61 H 6.1012 3.2752 -3.4464 62 C 5.9162 1.8723 -4.8667 63 H 6.5108 2.2627 -5.4644 64 C 5.2777 0.6704 -5.2131 65 H 5.4571 0.2734 -6.0331 66 C 4.3905 0.0739 -4.3491 67 H 3.9634 -0.7132 -4.5942 68 C 4.1280 0.6597 -3.0857 69 C 3.2515 0.0567 -2.1409 70 C 2.5268 -1.2352 -2.3334 71 H 2.8149 -1.6409 -3.1665 72 H 2.7541 -1.8401 -1.6102 73 C 3.1780 2.5034 0.6350 74 C 4.0801 3.0505 1.4936 75 H 4.9789 3.0820 1.2583 76 C 3.6663 3.5731 2.7453 77 C 4.5868 4.1582 3.6467 78 H 5.4831 4.2337 3.4089 79 C 4.1644 4.6129 4.8630 80 H 4.7685 5.0138 5.4454 81 C 2.8112 4.4755 5.2372 82 H 2.5379 4.7710 6.0756 83 C 1.8889 3.9162 4.3868 84 H 1.0003 3.8335 4.6515 85 C 2.2942 3.4634 3.1024 86 C 1.3771 2.9282 2.1487 87 C -0.0993 2.7869 2.3386 88 H -0.3547 3.1988 3.1776 89 H -0.5590 3.2551 1.6254 90 O 6.6278 4.5681 0.5960 91 H 6.7720 4.9021 -0.3019 92 H 7.4052 4.8524 1.0985 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y-C YUAN, INORGANIC CHEMISTRY, 29, 3881:3890, (1990) Eu: (AM1): R.O. FREIRE, G.B. ROCHA, A.M. SIMAS, INORG. CHEM.44 (2005) 3299. Empirical Formula: C33 H40 N4 O10 Eu S F3 = 92 atoms MOLECULAR POINT GROUP : C1 SINGLET STATE CALCULATION RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 140 Geometry optimization using BFGS CYCLE: 1 TIME: 0.566 TIME LEFT: 2.00D GRAD.: 441.913 HEAT: -750.1026 CYCLE: 224 TIME: 0.379 TIME LEFT: 2.00D GRAD.: 0.298 HEAT: -902.8998 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- AM1 XYZ AUX GNORM=0.25 BFGS SPARKLE POLAR(E=(0.0)) CHARGE=2 Singlet Europium complex, CCDC: LOWBEE PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION MOPAC2012 (Version: 12.310L) Wed Dec 5 11:26:57 2012 No. of days left = 336 FINAL HEAT OF FORMATION = -902.89989 KCAL/MOL = -3777.73312 KJ/MOL TOTAL ENERGY = -10476.84730 EV ELECTRONIC ENERGY = -122221.96701 EV POINT GROUP: C1 CORE-CORE REPULSION = 111745.11970 EV COSMO AREA = 557.33 SQUARE ANGSTROMS COSMO VOLUME = 817.41 CUBIC ANGSTROMS GRADIENT NORM = 0.20496 IONIZATION POTENTIAL = 13.906485 EV HOMO LUMO ENERGIES (EV) = -13.906 -6.212 NO. OF FILLED LEVELS = 140 MOLECULAR WEIGHT = 893.719 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance F 18 H 80 14.05323 H 45 H 65 12.57890 H 36 H 54 8.33129 SCF CALCULATIONS = 326 COMPUTATION TIME = 1 MINUTES AND 17.047 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu -0.10465817 * -0.03713184 * -0.02581559 * 2 O 2.29128691 * 0.21268274 * -0.13846906 * 3 O 1.03677432 * 2.07983041 * 0.13001908 * 4 O 1.13216613 * -1.08094860 * 1.83730230 * 5 O -0.99433908 * 1.06942146 * -2.03886886 * 6 O -2.06813657 * 1.44764362 * 0.19045232 * 7 O 0.49107338 * -2.43216703 * -0.17487340 * 8 O -1.82116455 * -1.51161717 * -0.94757980 * 9 O -1.76431155 * -1.42380315 * 1.11013817 * 10 N -0.44438066 * 1.13715411 * 2.28608439 * 11 N 0.94042422 * -0.87748759 * -2.27558942 * 12 S -2.56826976 * -2.26782447 * 0.13672652 * 13 N 1.86105163 * 2.65171809 * 0.90687243 * 14 N 3.15442471 * 0.72587903 * -0.91123477 * 15 O -2.53046296 * -3.63361503 * 0.18521039 * 16 C -4.38847401 * -1.69258833 * 0.16643889 * 17 F -5.05494750 * -2.05671151 * 1.30712589 * 18 F -5.13304145 * -2.18810986 * -0.87102999 * 19 F -4.55741472 * -0.33096061 * 0.09192335 * 20 C -0.82126959 * 0.55323111 * -3.39524902 * 21 H -0.91496058 * 1.37905940 * -4.14491201 * 22 H -1.61766784 * -0.22184572 * -3.54421193 * 23 C 0.59114097 * -0.02361670 * -3.46130578 * 24 H 0.68367900 * -0.59573059 * -4.42779440 * 25 H 1.32037854 * 0.83612677 * -3.49437800 * 26 C 0.41357977 * -2.26348654 * -2.59684364 * 27 H 0.93698927 * -2.71941671 * -3.48312853 * 28 H -0.68063539 * -2.16740938 * -2.85841496 * 29 C 0.56672089 * -3.21771763 * -1.40673163 * 30 H -0.27666617 * -3.95702700 * -1.38751039 * 31 H 1.55670913 * -3.74138155 * -1.43543489 * 32 C 0.86445292 * -3.27711288 * 0.95496449 * 33 H 1.43489125 * -4.18055860 * 0.62483737 * 34 H -0.10034314 * -3.57648636 * 1.44506565 * 35 C 1.72756718 * -2.40799253 * 1.85931548 * 36 H 1.72839909 * -2.83155796 * 2.89546530 * 37 H 2.77179308 * -2.29583612 * 1.46890056 * 38 C 1.42902620 * -0.37446927 * 3.07922405 * 39 H 2.29431144 * 0.30205360 * 2.85950458 * 40 H 1.68798985 * -1.08464505 * 3.90358903 * 41 C 0.15058935 * 0.38185862 * 3.44547481 * 42 H -0.59668084 * -0.38798257 * 3.79901106 * 43 H 0.38266077 * 1.05846992 * 4.31446966 * 44 C -1.92931716 * 1.21301711 * 2.60519251 * 45 H -2.12884440 * 1.81645830 * 3.53352891 * 46 H -2.30708639 * 0.16414307 * 2.79177087 * 47 C -2.72165435 * 1.82279740 * 1.44813261 * 48 H -3.76476911 * 1.40939035 * 1.43306071 * 49 H -2.74330634 * 2.94180280 * 1.50711925 * 50 C -2.82721778 * 2.06732743 * -0.89277993 * 51 H -3.21525092 * 3.06926114 * -0.57610742 * 52 H -3.67482404 * 1.37249536 * -1.13193207 * 53 C -1.87034626 * 2.23109605 * -2.06124641 * 54 H -2.45140377 * 2.28957750 * -3.01618778 * 55 H -1.20312206 * 3.12480258 * -1.94564807 * 56 C 3.70559845 * 1.99550349 * -0.62546520 * 57 C 4.63876586 * 2.52862417 * -1.49429071 * 58 H 5.12591490 * 3.49497905 * -1.25363592 * 59 C 4.97247340 * 1.85327648 * -2.70089819 * 60 C 5.95625846 * 2.37920647 * -3.57731723 * 61 H 6.48222906 * 3.30513743 * -3.29146361 * 62 C 6.24690762 * 1.73946974 * -4.76111230 * 63 H 7.01264978 * 2.14343685 * -5.44524419 * 64 C 5.56589883 * 0.55188333 * -5.11071913 * 65 H 5.81729979 * 0.04889384 * -6.06049865 * 66 C 4.60472404 * 0.01998554 * -4.27811103 * 67 H 4.10188176 * -0.91379689 * -4.57095059 * 68 C 4.28423433 * 0.65465809 * -3.05241710 * 69 C 3.30059971 * 0.14917197 * -2.13997831 * 70 C 2.44071929 * -1.07262229 * -2.38524657 * 71 H 2.69495630 * -1.47964674 * -3.40501204 * 72 H 2.72786214 * -1.85023041 * -1.61551150 * 73 C 3.23675833 * 2.70055316 * 0.58415848 * 74 C 4.10031128 * 3.35506094 * 1.44225646 * 75 H 5.16740326 * 3.47184421 * 1.16537222 * 76 C 3.63621653 * 3.86019679 * 2.68814673 * 77 C 4.51050849 * 4.56210658 * 3.55697987 * 78 H 5.54499070 * 4.75474235 * 3.22788098 * 79 C 4.06939139 * 4.99367667 * 4.78763456 * 80 H 4.74461268 * 5.54274395 * 5.46610039 * 81 C 2.74084273 * 4.73638886 * 5.19388395 * 82 H 2.40419342 * 5.09055483 * 6.18367841 * 83 C 1.87010334 * 4.05922879 * 4.36725504 * 84 H 0.83913640 * 3.88371626 * 4.70927364 * 85 C 2.29056154 * 3.61226037 * 3.08986038 * 86 C 1.42765076 * 2.92409201 * 2.17370138 * 87 C -0.01784356 * 2.58092980 * 2.45605779 * 88 H -0.26556216 * 2.92960886 * 3.49910752 * 89 H -0.63909518 * 3.19577914 * 1.73523926 * 90 O 6.68005275 * 4.53622275 * -0.06236854 * 91 H 6.73794923 * 5.49425379 * -0.13517681 * 92 H 7.59843226 * 4.25388899 * -0.00507272 * Empirical Formula: C33 H40 N4 O10 Eu S F3 = 92 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -55.86960 -52.76271 -52.67220 -47.71903 -46.92173 -45.56003 -45.12301 -44.84997 -44.57686 -44.31226 -43.83776 -43.81803 -43.56254 -42.57035 -41.65044 -41.55536 -41.00160 -40.45247 -40.10044 -39.50756 -38.71148 -38.04359 -37.08845 -36.80248 -36.61687 -35.90894 -35.78492 -35.67338 -35.11968 -34.55322 -34.09222 -32.68994 -32.14738 -31.45535 -31.00472 -29.75035 -29.54642 -29.25070 -29.22493 -28.99117 -28.68028 -28.40276 -28.26366 -27.96881 -27.39487 -26.97944 -25.80686 -25.15186 -24.92631 -24.81896 -24.60606 -24.21484 -23.99556 -23.85887 -23.74363 -23.65107 -23.58755 -23.24121 -23.12030 -23.00859 -22.92502 -22.75479 -22.68518 -22.62072 -22.49523 -22.43471 -22.19779 -22.06958 -21.99838 -21.94340 -21.89254 -21.74629 -21.52068 -21.35989 -21.27710 -21.20562 -21.03296 -20.82724 -20.77099 -20.63392 -20.39613 -20.24699 -20.18459 -20.13589 -20.03872 -19.95679 -19.87397 -19.61186 -19.49427 -19.44659 -19.43103 -19.38099 -19.31655 -19.18205 -19.09851 -19.03399 -18.96813 -18.88612 -18.81053 -18.78944 -18.76312 -18.68192 -18.66088 -18.52905 -18.44765 -18.41611 -18.36252 -18.20330 -18.15873 -18.13777 -18.04185 -17.91245 -17.82144 -17.64131 -17.57486 -17.51912 -17.46192 -17.38618 -17.29651 -17.23064 -17.16173 -17.10677 -17.07361 -17.03770 -16.97106 -16.88997 -16.79083 -16.74693 -16.62574 -16.58409 -16.48880 -16.40679 -16.33043 -16.07991 -15.93705 -15.91769 -14.85288 -14.56565 -14.15078 -13.90648 -6.21165 -6.19549 -6.11066 -6.00096 -5.31522 -4.32411 -4.29464 -4.17347 -4.14387 -3.68199 -3.57009 -3.40263 -3.37907 -3.30777 -3.09982 -2.91395 -2.83011 -2.55613 -2.46177 -2.39128 -2.37375 -2.32577 -2.18640 -2.17337 -2.13290 -2.08357 -1.92832 -1.89544 -1.84899 -1.79879 -1.79122 -1.74951 -1.71145 -1.66747 -1.63144 -1.60446 -1.57882 -1.56250 -1.51634 -1.49951 -1.47044 -1.44674 -1.42997 -1.41370 -1.36856 -1.35254 -1.34009 -1.28042 -1.24628 -1.23377 -1.19408 -1.18452 -1.17913 -1.16707 -1.12452 -1.10425 -1.09754 -1.07280 -1.01477 -0.98133 -0.93758 -0.92733 -0.88763 -0.87895 -0.87505 -0.81923 -0.81163 -0.73934 -0.72418 -0.69818 -0.67971 -0.66804 -0.65321 -0.62401 -0.57081 -0.56627 -0.55693 -0.52073 -0.50301 -0.48056 -0.47857 -0.43884 -0.39247 -0.34255 -0.28049 -0.26758 -0.13737 -0.08628 -0.00421 0.00232 0.01467 0.09948 0.17842 0.26120 0.29316 0.47205 0.48758 0.62953 0.64495 0.87027 0.88587 1.30253 1.44757 1.73503 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 -0.722647 6.7226 1.94168 4.78097 3 O -0.732903 6.7329 1.94095 4.79195 4 O -0.471325 6.4713 1.87780 4.59352 5 O -0.490138 6.4901 1.87813 4.61201 6 O -0.489347 6.4893 1.88086 4.60849 7 O -0.484862 6.4849 1.88006 4.60480 8 O -1.160892 7.1609 1.94327 5.21762 9 O -1.160744 7.1607 1.94334 5.21741 10 N -0.352435 5.3524 1.69119 3.66125 11 N -0.352460 5.3525 1.69204 3.66042 12 S 2.711803 3.2882 1.04784 2.24036 13 N 0.321055 4.6789 1.42135 3.25759 14 N 0.318927 4.6811 1.42056 3.26051 15 O -0.845682 6.8457 1.92896 4.91672 16 C -0.091160 4.0912 1.35812 2.73304 17 F -0.138549 7.1385 1.92548 5.21307 18 F -0.135549 7.1355 1.92537 5.21018 19 F -0.175327 7.1753 1.92403 5.25130 20 C -0.002675 4.0027 1.24943 2.75325 21 H 0.128239 0.8718 0.87176 22 H 0.131612 0.8684 0.86839 23 C -0.144127 4.1441 1.24744 2.89668 24 H 0.128151 0.8718 0.87185 25 H 0.122518 0.8775 0.87748 26 C -0.138655 4.1387 1.25265 2.88601 27 H 0.122087 0.8779 0.87791 28 H 0.154067 0.8459 0.84593 29 C -0.002744 4.0027 1.24988 2.75286 30 H 0.137976 0.8620 0.86202 31 H 0.104763 0.8952 0.89524 32 C -0.020569 4.0206 1.24962 2.77094 33 H 0.133698 0.8663 0.86630 34 H 0.134350 0.8656 0.86565 35 C -0.010835 4.0108 1.24703 2.76380 36 H 0.127917 0.8721 0.87208 37 H 0.117807 0.8822 0.88219 38 C -0.003302 4.0033 1.24739 2.75591 39 H 0.111533 0.8885 0.88847 40 H 0.131003 0.8690 0.86900 41 C -0.143538 4.1435 1.24889 2.89465 42 H 0.139476 0.8605 0.86052 43 H 0.122003 0.8780 0.87800 44 C -0.140657 4.1407 1.25301 2.88765 45 H 0.126608 0.8734 0.87339 46 H 0.157390 0.8426 0.84261 47 C -0.008929 4.0089 1.25040 2.75853 48 H 0.141679 0.8583 0.85832 49 H 0.105750 0.8942 0.89425 50 C -0.023082 4.0231 1.24943 2.77366 51 H 0.127615 0.8724 0.87238 52 H 0.137885 0.8621 0.86211 53 C -0.014241 4.0142 1.24723 2.76701 54 H 0.135650 0.8643 0.86435 55 H 0.123225 0.8768 0.87678 56 C -0.023098 4.0231 1.19779 2.82531 57 C -0.037322 4.0373 1.22972 2.80761 58 H 0.206173 0.7938 0.79383 59 C -0.039923 4.0399 1.18775 2.85218 60 C -0.098463 4.0985 1.22122 2.87725 61 H 0.162713 0.8373 0.83729 62 C -0.086599 4.0866 1.22553 2.86107 63 H 0.172697 0.8273 0.82730 64 C -0.071424 4.0714 1.22579 2.84564 65 H 0.169971 0.8300 0.83003 66 C -0.127867 4.1279 1.21629 2.91157 67 H 0.146623 0.8534 0.85338 68 C -0.025423 4.0254 1.18428 2.84114 69 C -0.043078 4.0431 1.23530 2.80778 70 C -0.067445 4.0674 1.23371 2.83374 71 H 0.122187 0.8778 0.87781 72 H 0.139839 0.8602 0.86016 73 C -0.020595 4.0206 1.19760 2.82299 74 C -0.040680 4.0407 1.23002 2.81066 75 H 0.206123 0.7939 0.79388 76 C -0.038644 4.0386 1.18782 2.85083 77 C -0.099144 4.0991 1.22124 2.87791 78 H 0.163030 0.8370 0.83697 79 C -0.085444 4.0854 1.22566 2.85979 80 H 0.173008 0.8270 0.82699 81 C -0.072110 4.0721 1.22584 2.84627 82 H 0.170297 0.8297 0.82970 83 C -0.127627 4.1276 1.21636 2.91127 84 H 0.146273 0.8537 0.85373 85 C -0.028093 4.0281 1.18449 2.84361 86 C -0.035360 4.0354 1.23579 2.79957 87 C -0.074492 4.0745 1.23426 2.84023 88 H 0.123157 0.8768 0.87684 89 H 0.138681 0.8613 0.86132 90 O -0.432051 6.4321 1.85741 4.57464 91 H 0.218485 0.7815 0.78151 92 H 0.218209 0.7818 0.78179 DIPOLE X Y Z TOTAL POINT-CHG. 14.372 8.076 -0.734 16.502 HYBRID -0.711 0.463 0.026 0.849 SUM 13.661 8.539 -0.708 16.125 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu -0.1047 -0.0371 -0.0258 2 O 2.2913 0.2127 -0.1385 3 O 1.0368 2.0798 0.1300 4 O 1.1322 -1.0809 1.8373 5 O -0.9943 1.0694 -2.0389 6 O -2.0681 1.4476 0.1905 7 O 0.4911 -2.4322 -0.1749 8 O -1.8212 -1.5116 -0.9476 9 O -1.7643 -1.4238 1.1101 10 N -0.4444 1.1372 2.2861 11 N 0.9404 -0.8775 -2.2756 12 S -2.5683 -2.2678 0.1367 13 N 1.8611 2.6517 0.9069 14 N 3.1544 0.7259 -0.9112 15 O -2.5305 -3.6336 0.1852 16 C -4.3885 -1.6926 0.1664 17 F -5.0549 -2.0567 1.3071 18 F -5.1330 -2.1881 -0.8710 19 F -4.5574 -0.3310 0.0919 20 C -0.8213 0.5532 -3.3952 21 H -0.9150 1.3791 -4.1449 22 H -1.6177 -0.2218 -3.5442 23 C 0.5911 -0.0236 -3.4613 24 H 0.6837 -0.5957 -4.4278 25 H 1.3204 0.8361 -3.4944 26 C 0.4136 -2.2635 -2.5968 27 H 0.9370 -2.7194 -3.4831 28 H -0.6806 -2.1674 -2.8584 29 C 0.5667 -3.2177 -1.4067 30 H -0.2767 -3.9570 -1.3875 31 H 1.5567 -3.7414 -1.4354 32 C 0.8645 -3.2771 0.9550 33 H 1.4349 -4.1806 0.6248 34 H -0.1003 -3.5765 1.4451 35 C 1.7276 -2.4080 1.8593 36 H 1.7284 -2.8316 2.8955 37 H 2.7718 -2.2958 1.4689 38 C 1.4290 -0.3745 3.0792 39 H 2.2943 0.3021 2.8595 40 H 1.6880 -1.0846 3.9036 41 C 0.1506 0.3819 3.4455 42 H -0.5967 -0.3880 3.7990 43 H 0.3827 1.0585 4.3145 44 C -1.9293 1.2130 2.6052 45 H -2.1288 1.8165 3.5335 46 H -2.3071 0.1641 2.7918 47 C -2.7217 1.8228 1.4481 48 H -3.7648 1.4094 1.4331 49 H -2.7433 2.9418 1.5071 50 C -2.8272 2.0673 -0.8928 51 H -3.2153 3.0693 -0.5761 52 H -3.6748 1.3725 -1.1319 53 C -1.8703 2.2311 -2.0612 54 H -2.4514 2.2896 -3.0162 55 H -1.2031 3.1248 -1.9456 56 C 3.7056 1.9955 -0.6255 57 C 4.6388 2.5286 -1.4943 58 H 5.1259 3.4950 -1.2536 59 C 4.9725 1.8533 -2.7009 60 C 5.9563 2.3792 -3.5773 61 H 6.4822 3.3051 -3.2915 62 C 6.2469 1.7395 -4.7611 63 H 7.0126 2.1434 -5.4452 64 C 5.5659 0.5519 -5.1107 65 H 5.8173 0.0489 -6.0605 66 C 4.6047 0.0200 -4.2781 67 H 4.1019 -0.9138 -4.5710 68 C 4.2842 0.6547 -3.0524 69 C 3.3006 0.1492 -2.1400 70 C 2.4407 -1.0726 -2.3852 71 H 2.6950 -1.4796 -3.4050 72 H 2.7279 -1.8502 -1.6155 73 C 3.2368 2.7006 0.5842 74 C 4.1003 3.3551 1.4423 75 H 5.1674 3.4718 1.1654 76 C 3.6362 3.8602 2.6881 77 C 4.5105 4.5621 3.5570 78 H 5.5450 4.7547 3.2279 79 C 4.0694 4.9937 4.7876 80 H 4.7446 5.5427 5.4661 81 C 2.7408 4.7364 5.1939 82 H 2.4042 5.0906 6.1837 83 C 1.8701 4.0592 4.3673 84 H 0.8391 3.8837 4.7093 85 C 2.2906 3.6123 3.0899 86 C 1.4277 2.9241 2.1737 87 C -0.0178 2.5809 2.4561 88 H -0.2656 2.9296 3.4991 89 H -0.6391 3.1958 1.7352 90 O 6.6801 4.5362 -0.0624 91 H 6.7379 5.4943 -0.1352 92 H 7.5984 4.2539 -0.0051 ATOMIC ORBITAL ELECTRON POPULATIONS 1.94168 1.46835 1.74953 1.56309 1.94095 1.52683 1.69527 1.56986 1.87780 1.80416 1.34043 1.44893 1.87813 1.72275 1.51959 1.36967 1.88086 1.60386 1.77773 1.22690 1.88006 1.91591 1.46273 1.22616 1.94327 1.70995 1.77770 1.72997 1.94334 1.69055 1.74627 1.78059 1.69119 1.10386 1.12713 1.43026 1.69204 1.11047 1.14137 1.40858 1.04784 0.75499 0.73800 0.74737 1.42135 1.02306 1.20823 1.02629 1.42056 1.15289 1.07083 1.03679 1.92896 1.80770 1.26992 1.83910 1.35812 1.15046 0.79793 0.78465 1.92548 1.81263 1.90941 1.49103 1.92537 1.77200 1.86869 1.56949 1.92403 1.96292 1.33099 1.95739 1.24943 0.96088 0.99663 0.79574 0.87176 0.86839 1.24744 0.97965 0.98410 0.93293 0.87185 0.87748 1.25265 1.05628 0.84771 0.98202 0.87791 0.84593 1.24988 1.04596 0.92790 0.77900 0.86202 0.89524 1.24962 1.01691 0.92739 0.82665 0.86630 0.86565 1.24703 0.96912 0.77457 1.02011 0.87208 0.88219 1.24739 0.96340 0.94922 0.84329 0.88847 0.86900 1.24889 0.98294 0.99355 0.91816 0.86052 0.87800 1.25301 0.82574 1.07590 0.98601 0.87339 0.84261 1.25040 0.98010 1.00582 0.77261 0.85832 0.89425 1.24943 0.93959 1.01117 0.82290 0.87238 0.86211 1.24723 0.91445 0.85082 1.00174 0.86435 0.87678 1.19779 1.02049 0.82951 0.97530 1.22972 0.91249 1.00186 0.89326 0.79383 1.18775 0.97312 0.93660 0.94246 1.22122 0.94890 0.99808 0.93027 0.83729 1.22553 0.97437 0.93296 0.95374 0.82730 1.22579 0.91745 0.94020 0.98799 0.83003 1.21629 0.99291 0.99719 0.92147 0.85338 1.18428 0.94636 0.94933 0.94545 1.23530 0.99901 0.98663 0.82213 1.23371 0.83462 0.94258 1.05653 0.87781 0.86016 1.19760 0.79778 1.05326 0.97195 1.23002 1.01249 0.90222 0.89595 0.79388 1.18782 0.92528 0.98748 0.93806 1.22124 0.99306 0.95414 0.93071 0.83697 1.22566 0.95493 0.95325 0.95161 0.82699 1.22584 0.92495 0.92665 0.99467 0.82970 1.21636 1.00255 0.99369 0.91503 0.85373 1.18449 0.91581 0.98501 0.94279 1.23579 0.96155 1.02526 0.81277 1.23426 0.90741 0.87969 1.05313 0.87684 0.86132 1.85741 1.31640 1.26697 1.99127 0.78151 0.78179 ******************** TDHF POLARIZABILITIES ******************** ENERGY OF "REORIENTED" SYSTEM WITHOUT FIELD: -902.8998861685 NFREQ= 1 IWFLB= 0 IBET= 1 IGAM= 1 ATOL= 0.10000D-02 BTOL= 0.10000D-02 MAXITU= 500 MAXITA= 150 ***************************************************************** CALCULATION OF STATIC FIELD QUANTITIES ***************************************************************** +++++ ALPHA AT 0.00000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 490.7777 70.1810 -64.4058 *=Y: 70.1810 457.4894 94.9249 *=Z: -64.4037 94.9218 543.4831 ISOTROPIC AVERAGE ALPHA = 497.25005 A.U. = 73.68485 ANG.**3 +++++ BETA (SECOND HARMONIC GENERATION) AT 0.00000 EV. COMPONENTS OF BETA *XX *XY *YY *XZ *YZ *ZZ *=X -419.23852 57.69348 -3.46518 -128.43013 55.94164 225.58886 *=Y 57.71733 -3.50258 66.82570 55.86239 123.10578 122.08184 *=Z -128.41340 55.89457 123.09076 225.56696 122.06207 5.25023 AVERAGE BETAX(SHG) VALUE AT 0.00000 EV = -118.2926 a.u. = -0.102198E-29 ESU AVERAGE BETAY(SHG) VALUE AT 0.00000 EV = 147.9575 a.u. = 0.127827E-29 ESU AVERAGE BETAZ(SHG) VALUE AT 0.00000 EV = -0.0441 a.u. = -0.381248E-33 ESU AVERAGE BETA (SHG) VALUE AT 0.00000 EV = 189.4322 a.u. = 0.163658E-29 ESU (1 a.u. = 8.639418X10-33 esu) +++++ ALPHA AT 0.00000 EV. COMPONENTS OF ALPHA *X *Y *Z *=X: 490.7777 70.1810 -64.4058 *=Y: 70.1810 457.4894 94.9249 *=Z: -64.4037 94.9218 543.4831 ISOTROPIC AVERAGE ALPHA = 497.25005 A.U. = 73.68485 ANG.**3 GAMMA (THIRD HARMONIC GENERATION) AT 0.00000 EV. GAMMA(X,X,X,X) = 65363.74061 GAMMA(Y,Y,Y,Y) = 39879.46493 GAMMA(Z,Z,Z,Z) = 269526.71504 GAMMA(X,X,Y,Y) = 18578.49701 GAMMA(X,X,Z,Z) = 40177.58418 GAMMA(Y,Y,X,X) = 18578.49725 GAMMA(Y,Y,Z,Z) = 54698.70125 GAMMA(Z,Z,X,X) = 40177.58736 GAMMA(Z,Z,Y,Y) = 54698.70579 AVERAGE GAMMA VALUE AT 0.00000 = 120335.89868 a.u. = 60609.61314 ESU (X10-39) TOTAL CPU TIME: 196.13 SECONDS == MOPAC DONE ==