Entering Gaussian System, Link 0=g09 Input=/work/sl7514/MSci_project/nbo_final_complex_opt/nbo_p1113_m0cccS3/verytight_p1113m0cccS3A1_nbo_b3lyp_6311gdp_gd3bj.com Output=/work/sl7514/MSci_project/nbo_final_complex_opt/nbo_p1113_m0cccS3/verytight_p1113m0cccS3A1_nbo_b3lyp_6311gdp_gd3bj.log Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/tmp/pbs.1266082.cx1/Gau-29820.inp" -scrdir="/tmp/pbs.1266082.cx1/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29821. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Feb-2018 ****************************************** %chk=/work/sl7514/MSci_project/nbo_final_complex_opt/nbo_p1113_m0cccS3/verytight _p1113m0cccS3A1_nbo_b3lyp_6311gdp_gd3bj.chk %nprocshared=12 Will use up to 12 processors via shared memory. %mem=40800MB ---------------------------------------------------------------------- # b3lyp/6-311g(d,p) pop=(nbo,savenbo) int=ultrafine empiricaldispersio n=gd3bj scf=conver=9 ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,124=41/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7; 99/5=1,9=1/99; ------------------------------------------------ verytight_p1113m0cccS3A1_nbo_b3lyp_6311gdp_gd3bj ------------------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N 0.07673 -0.74808 0. O -2.1773 -0.74305 -1.03002 O 2.4777 -0.89753 0.5868 S -1.47923 -0.8549 0.23837 S 1.16255 -1.04604 1.14815 O -1.94396 -1.86103 1.18834 O 0.86115 -2.17819 2.00917 F -1.85948 0.55323 1.00348 F 0.96866 0.24119 2.14821 N -4.50028 -3.8271 2.56025 O -4.92734 -5.86715 1.25123 O -4.26926 -1.56484 3.52069 S -4.0011 -5.31226 2.2129 S -3.76594 -2.91114 3.65796 O -2.57313 -5.43652 1.99219 O -2.34741 -3.16413 3.83973 F -4.27062 -6.14328 3.59416 F -4.42662 -3.45554 5.05324 N -0.47898 -6.85661 -0.00856 O -1.98622 -5.84926 -1.69625 O 0.57118 -8.16383 1.81041 S -0.83096 -5.57285 -0.87107 S 0.53612 -6.84753 1.22741 O -0.75646 -4.28353 -0.18885 O 0.4674 -5.68269 2.0994 F 0.41535 -5.48499 -1.93578 F 1.9948 -6.66395 0.49191 Na -0.80182 -3.77163 2.09522 P -5.23586 -2.47584 -0.64274 C -5.05077 -0.99888 0.37692 H -6.02942 -0.52377 0.47309 H -4.68179 -1.2651 1.36734 H -4.35007 -0.31861 -0.10304 C -3.73452 -3.44667 -0.805 H -3.24338 -3.52712 0.15724 H -3.95424 -4.4396 -1.19278 H -3.05235 -2.92858 -1.47557 C -5.69115 -1.92166 -2.31271 H -5.78924 -2.78216 -2.97524 H -6.63302 -1.37139 -2.28783 H -4.89792 -1.27246 -2.68705 C -6.60644 -3.45855 0.03378 H -7.46682 -2.78404 0.10758 H -6.30167 -3.71989 1.04961 C -6.95601 -4.7141 -0.77377 H -6.06103 -5.32493 -0.89887 H -7.30991 -4.43299 -1.77191 C -8.01837 -5.54857 -0.05719 H -8.93289 -4.97143 0.11334 H -8.28028 -6.43118 -0.6456 H -7.63579 -5.88761 0.90713 Stoichiometry C6H16F6N3NaO12PS6(1-) Framework group C1[X(C6H16F6N3NaO12PS6)] Deg. of freedom 147 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.291585 2.863482 -0.980455 2 8 0 0.037559 2.868512 -2.010472 3 8 0 4.692559 2.714037 -0.393657 4 16 0 0.735631 2.756666 -0.742082 5 16 0 3.377410 2.565521 0.167698 6 8 0 0.270898 1.750537 0.207889 7 8 0 3.076013 1.433370 1.028718 8 9 0 0.355375 4.164790 0.023022 9 9 0 3.183518 3.852755 1.167752 10 7 0 -2.285421 -0.215537 1.579798 11 8 0 -2.712483 -2.255587 0.270772 12 8 0 -2.054402 2.046722 2.540239 13 16 0 -1.786237 -1.700698 1.232441 14 16 0 -1.551081 0.700422 2.677509 15 8 0 -0.358271 -1.824956 1.011730 16 8 0 -0.132555 0.447431 2.859277 17 9 0 -2.055758 -2.531715 2.613704 18 9 0 -2.211757 0.156019 4.072787 19 7 0 1.735876 -3.245051 -0.989017 20 8 0 0.228636 -2.237701 -2.676708 21 8 0 2.786042 -4.552265 0.829958 22 16 0 1.383897 -1.961290 -1.851526 23 16 0 2.750979 -3.235969 0.246950 24 8 0 1.458400 -0.671964 -1.169303 25 8 0 2.682261 -2.071128 1.118949 26 9 0 2.630208 -1.873429 -2.916234 27 9 0 4.209662 -3.052387 -0.488550 28 11 0 1.413040 -0.160069 1.114762 29 15 0 -3.021002 1.135724 -1.623197 30 6 0 -2.835914 2.612680 -0.603540 31 1 0 -3.814566 3.087796 -0.507366 32 1 0 -2.466928 2.346463 0.386881 33 1 0 -2.135210 3.292955 -1.083492 34 6 0 -1.519664 0.164889 -1.785450 35 1 0 -1.028521 0.084448 -0.823220 36 1 0 -1.739377 -0.828032 -2.173231 37 1 0 -0.837490 0.682979 -2.456022 38 6 0 -3.476291 1.689904 -3.293162 39 1 0 -3.574386 0.829404 -3.955693 40 1 0 -4.418164 2.240173 -3.268288 41 1 0 -2.683063 2.339101 -3.667506 42 6 0 -4.391579 0.153016 -0.946671 43 1 0 -5.251960 0.827528 -0.872875 44 1 0 -4.086811 -0.108330 0.069159 45 6 0 -4.741156 -1.102538 -1.754225 46 1 0 -3.846167 -1.713368 -1.879328 47 1 0 -5.095056 -0.821426 -2.752368 48 6 0 -5.803507 -1.937004 -1.037647 49 1 0 -6.718034 -1.359864 -0.867119 50 1 0 -6.065424 -2.819617 -1.626051 51 1 0 -5.420931 -2.276047 -0.073330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0906446 0.0760852 0.0617559 Standard basis: 6-311G(d,p) (5D, 7F) There are 825 symmetry adapted cartesian basis functions of A symmetry. There are 790 symmetry adapted basis functions of A symmetry. 790 basis functions, 1360 primitive gaussians, 825 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 7149.5438735848 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 7149.3915111498 Hartrees. One-electron integrals computed using PRISM. NBasis= 790 RedAO= T EigKep= 1.72D-03 NBF= 790 NBsUse= 790 1.00D-06 EigRej= -1.00D+00 NBFU= 790 ExpMin= 1.63D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -4797.81205581 A.U. after 15 cycles NFock= 15 Conv=0.92D-09 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.04251 -89.04023 -89.03517 -89.02733 -89.01894 Alpha occ. eigenvalues -- -89.01479 -77.07574 -38.30643 -24.62276 -24.61634 Alpha occ. eigenvalues -- -24.60878 -24.60322 -24.59389 -24.59006 -19.06690 Alpha occ. eigenvalues -- -19.06644 -19.06562 -19.06292 -19.06053 -19.05867 Alpha occ. eigenvalues -- -19.05257 -19.04783 -19.04456 -19.04043 -19.04043 Alpha occ. eigenvalues -- -19.03530 -14.26526 -14.25298 -14.23752 -10.15574 Alpha occ. eigenvalues -- -10.14467 -10.13295 -10.13247 -10.11906 -10.11191 Alpha occ. eigenvalues -- -8.10036 -8.09787 -8.09282 -8.08494 -8.07648 Alpha occ. eigenvalues -- -8.07235 -6.57103 -6.06509 -6.06240 -6.06186 Alpha occ. eigenvalues -- -6.06146 -6.05955 -6.05904 -6.05733 -6.05465 Alpha occ. eigenvalues -- -6.05390 -6.04955 -6.04666 -6.04603 -6.04101 Alpha occ. eigenvalues -- -6.03832 -6.03755 -6.03698 -6.03409 -6.03344 Alpha occ. eigenvalues -- -4.73193 -4.73124 -4.73080 -2.06834 -1.17545 Alpha occ. eigenvalues -- -1.16675 -1.16153 -1.15291 -1.14705 -1.13924 Alpha occ. eigenvalues -- -1.05818 -1.04756 -1.04607 -1.03446 -1.03226 Alpha occ. eigenvalues -- -1.02093 -1.00620 -1.00575 -1.00512 -0.96911 Alpha occ. eigenvalues -- -0.96492 -0.95869 -0.95108 -0.94240 -0.93750 Alpha occ. eigenvalues -- -0.86440 -0.85854 -0.84276 -0.78758 -0.73883 Alpha occ. eigenvalues -- -0.68300 -0.66927 -0.65301 -0.65057 -0.64354 Alpha occ. eigenvalues -- -0.63018 -0.56178 -0.55994 -0.54613 -0.53176 Alpha occ. eigenvalues -- -0.51895 -0.51192 -0.50553 -0.49132 -0.46987 Alpha occ. eigenvalues -- -0.46152 -0.45189 -0.44654 -0.44260 -0.44072 Alpha occ. eigenvalues -- -0.43926 -0.43584 -0.42810 -0.42709 -0.42345 Alpha occ. eigenvalues -- -0.41769 -0.41506 -0.40827 -0.40309 -0.39479 Alpha occ. eigenvalues -- -0.39360 -0.39269 -0.38309 -0.37720 -0.37263 Alpha occ. eigenvalues -- -0.37132 -0.36665 -0.36586 -0.36259 -0.36083 Alpha occ. eigenvalues -- -0.35837 -0.35508 -0.35397 -0.35143 -0.34599 Alpha occ. eigenvalues -- -0.34535 -0.34502 -0.34056 -0.33522 -0.33421 Alpha occ. eigenvalues -- -0.33121 -0.33078 -0.32277 -0.31381 -0.31072 Alpha occ. eigenvalues -- -0.30795 -0.30669 -0.29961 -0.29769 -0.29497 Alpha occ. eigenvalues -- -0.29233 -0.29077 -0.28858 -0.28418 -0.28085 Alpha occ. eigenvalues -- -0.27711 -0.27348 -0.26753 -0.26170 -0.25871 Alpha occ. eigenvalues -- -0.25665 -0.25222 -0.24957 -0.24270 -0.24135 Alpha occ. eigenvalues -- -0.23822 -0.23542 -0.22918 -0.22479 -0.22295 Alpha occ. eigenvalues -- -0.21223 -0.21190 -0.19800 Alpha virt. eigenvalues -- 0.06411 0.07314 0.08050 0.08159 0.08779 Alpha virt. eigenvalues -- 0.09026 0.09446 0.09565 0.09835 0.10243 Alpha virt. eigenvalues -- 0.10779 0.11484 0.12244 0.12507 0.13030 Alpha virt. eigenvalues -- 0.13333 0.13721 0.14289 0.14394 0.14657 Alpha virt. eigenvalues -- 0.14889 0.15160 0.15610 0.15716 0.16133 Alpha virt. eigenvalues -- 0.16498 0.16720 0.17002 0.17968 0.18080 Alpha virt. eigenvalues -- 0.18729 0.19229 0.19342 0.19814 0.20146 Alpha virt. eigenvalues -- 0.20487 0.21118 0.21425 0.21816 0.22194 Alpha virt. eigenvalues -- 0.22693 0.22871 0.23352 0.23765 0.25194 Alpha virt. eigenvalues -- 0.25750 0.26005 0.26738 0.26988 0.27763 Alpha virt. eigenvalues -- 0.27907 0.28174 0.28568 0.28717 0.29002 Alpha virt. eigenvalues -- 0.29466 0.29823 0.30093 0.30491 0.30792 Alpha virt. eigenvalues -- 0.30829 0.31656 0.31775 0.32669 0.32939 Alpha virt. eigenvalues -- 0.34151 0.34185 0.35284 0.35796 0.36360 Alpha virt. eigenvalues -- 0.37344 0.37596 0.38085 0.38516 0.38948 Alpha virt. eigenvalues -- 0.39617 0.39907 0.40936 0.41412 0.42068 Alpha virt. eigenvalues -- 0.43410 0.43726 0.45378 0.46399 0.48305 Alpha virt. eigenvalues -- 0.48989 0.49697 0.50638 0.52135 0.53027 Alpha virt. eigenvalues -- 0.53517 0.54325 0.55818 0.56407 0.56524 Alpha virt. eigenvalues -- 0.57547 0.58901 0.59098 0.59258 0.60493 Alpha virt. eigenvalues -- 0.61631 0.61991 0.62376 0.62563 0.62776 Alpha virt. eigenvalues -- 0.63219 0.63632 0.63963 0.64361 0.64833 Alpha virt. eigenvalues -- 0.65417 0.65528 0.66051 0.66288 0.66607 Alpha virt. eigenvalues -- 0.67010 0.67485 0.67854 0.68509 0.68628 Alpha virt. eigenvalues -- 0.68932 0.69229 0.69901 0.70143 0.70805 Alpha virt. eigenvalues -- 0.71454 0.71991 0.72407 0.72817 0.73756 Alpha virt. eigenvalues -- 0.73899 0.74390 0.74958 0.75629 0.77738 Alpha virt. eigenvalues -- 0.78882 0.80007 0.80170 0.81138 0.82065 Alpha virt. eigenvalues -- 0.83106 0.83978 0.85152 0.85655 0.86807 Alpha virt. eigenvalues -- 0.87087 0.88248 0.88704 0.88957 0.89807 Alpha virt. eigenvalues -- 0.90489 0.91217 0.91662 0.92211 0.92558 Alpha virt. eigenvalues -- 0.93316 0.93901 0.94657 0.94936 0.95322 Alpha virt. eigenvalues -- 0.95587 0.96020 0.96527 0.96725 0.97069 Alpha virt. eigenvalues -- 0.97135 0.97275 0.97777 0.98470 0.98589 Alpha virt. eigenvalues -- 0.98984 0.99542 1.00344 1.01005 1.01303 Alpha virt. eigenvalues -- 1.02441 1.02837 1.03209 1.04218 1.04554 Alpha virt. eigenvalues -- 1.05210 1.05555 1.06618 1.07155 1.07547 Alpha virt. eigenvalues -- 1.08905 1.09125 1.09210 1.09909 1.10125 Alpha virt. eigenvalues -- 1.10699 1.11345 1.11398 1.12241 1.12498 Alpha virt. eigenvalues -- 1.12783 1.13636 1.13771 1.14834 1.15370 Alpha virt. eigenvalues -- 1.15524 1.16246 1.16460 1.16507 1.17115 Alpha virt. eigenvalues -- 1.17430 1.18750 1.19127 1.20004 1.20281 Alpha virt. eigenvalues -- 1.20614 1.21230 1.21597 1.22264 1.23119 Alpha virt. eigenvalues -- 1.23437 1.23643 1.24011 1.24596 1.24779 Alpha virt. eigenvalues -- 1.25650 1.25708 1.25926 1.26503 1.26710 Alpha virt. eigenvalues -- 1.27342 1.28123 1.28429 1.29733 1.30443 Alpha virt. eigenvalues -- 1.30723 1.31669 1.31891 1.32180 1.32712 Alpha virt. eigenvalues -- 1.33990 1.35439 1.36308 1.37512 1.37876 Alpha virt. eigenvalues -- 1.38530 1.41749 1.45476 1.45961 1.46994 Alpha virt. eigenvalues -- 1.48439 1.48889 1.49402 1.50258 1.51621 Alpha virt. eigenvalues -- 1.52154 1.53153 1.53849 1.55066 1.55401 Alpha virt. eigenvalues -- 1.56566 1.56801 1.57793 1.58414 1.59649 Alpha virt. eigenvalues -- 1.60479 1.61016 1.61353 1.62281 1.63148 Alpha virt. eigenvalues -- 1.63719 1.64361 1.65290 1.65406 1.66463 Alpha virt. eigenvalues -- 1.68162 1.68511 1.69777 1.70406 1.70632 Alpha virt. eigenvalues -- 1.71235 1.71639 1.72711 1.73540 1.73724 Alpha virt. eigenvalues -- 1.74654 1.75069 1.75835 1.76123 1.77458 Alpha virt. eigenvalues -- 1.77997 1.78592 1.79200 1.79629 1.80115 Alpha virt. eigenvalues -- 1.81889 1.82801 1.83219 1.83936 1.84618 Alpha virt. eigenvalues -- 1.85381 1.86188 1.86801 1.87412 1.88351 Alpha virt. eigenvalues -- 1.89984 1.92475 1.92698 1.93048 1.94872 Alpha virt. eigenvalues -- 1.95933 1.96183 1.96592 1.97069 1.98306 Alpha virt. eigenvalues -- 1.98405 1.99649 2.00723 2.01112 2.02134 Alpha virt. eigenvalues -- 2.04022 2.04479 2.07284 2.10632 2.12471 Alpha virt. eigenvalues -- 2.14930 2.16608 2.17067 2.17326 2.17844 Alpha virt. eigenvalues -- 2.18299 2.21079 2.22628 2.23954 2.24681 Alpha virt. eigenvalues -- 2.24962 2.25304 2.25807 2.26933 2.28105 Alpha virt. eigenvalues -- 2.28495 2.31659 2.32916 2.34296 2.35773 Alpha virt. eigenvalues -- 2.38128 2.39089 2.44398 2.45753 2.47380 Alpha virt. eigenvalues -- 2.47710 2.50224 2.50964 2.51281 2.51847 Alpha virt. eigenvalues -- 2.52534 2.53813 2.55580 2.55984 2.58303 Alpha virt. eigenvalues -- 2.59558 2.60199 2.60657 2.61015 2.61847 Alpha virt. eigenvalues -- 2.61934 2.63027 2.63434 2.64301 2.64743 Alpha virt. eigenvalues -- 2.65585 2.66906 2.68754 2.70066 2.70872 Alpha virt. eigenvalues -- 2.73003 2.73899 2.75294 2.77543 2.80629 Alpha virt. eigenvalues -- 2.82821 2.86781 2.87149 2.87286 2.87685 Alpha virt. eigenvalues -- 2.88156 2.88565 2.88683 2.89077 2.89342 Alpha virt. eigenvalues -- 2.89477 2.89562 2.89898 2.89988 2.90138 Alpha virt. eigenvalues -- 2.90365 2.90627 2.90855 2.90968 2.91600 Alpha virt. eigenvalues -- 2.91964 2.92545 2.92982 2.93347 2.93885 Alpha virt. eigenvalues -- 2.94036 2.94289 2.94877 2.95189 2.95997 Alpha virt. eigenvalues -- 2.97072 2.97436 3.00299 3.04148 3.04572 Alpha virt. eigenvalues -- 3.04880 3.05769 3.05922 3.06821 3.07223 Alpha virt. eigenvalues -- 3.07804 3.08088 3.08544 3.09030 3.09272 Alpha virt. eigenvalues -- 3.09569 3.10259 3.11937 3.13950 3.17675 Alpha virt. eigenvalues -- 3.18854 3.19092 3.20093 3.20365 3.22134 Alpha virt. eigenvalues -- 3.30949 3.35657 3.41579 3.42961 3.47168 Alpha virt. eigenvalues -- 3.48493 3.49283 3.50509 3.51289 3.51600 Alpha virt. eigenvalues -- 3.58977 3.60179 3.61412 3.61869 3.63318 Alpha virt. eigenvalues -- 3.64022 3.75566 3.75623 3.77802 3.78301 Alpha virt. eigenvalues -- 3.79189 3.79438 3.79958 3.80353 3.83431 Alpha virt. eigenvalues -- 3.83723 3.83890 3.84127 3.84250 3.84935 Alpha virt. eigenvalues -- 3.85015 3.85421 3.85572 3.86094 3.86451 Alpha virt. eigenvalues -- 3.86646 3.86830 3.87255 3.87620 3.87996 Alpha virt. eigenvalues -- 3.88666 3.88786 3.89283 3.90175 3.90447 Alpha virt. eigenvalues -- 3.90587 3.91383 3.91633 3.92760 3.93435 Alpha virt. eigenvalues -- 3.93636 3.94729 3.94799 4.01088 4.01964 Alpha virt. eigenvalues -- 4.09652 4.14079 4.14581 4.15752 4.16093 Alpha virt. eigenvalues -- 4.18020 4.18132 4.19541 4.25585 4.27160 Alpha virt. eigenvalues -- 4.28100 4.29582 4.78473 4.81872 4.86128 Alpha virt. eigenvalues -- 4.89474 4.90642 4.91334 4.91679 4.92643 Alpha virt. eigenvalues -- 4.93388 4.94272 4.94855 4.95851 4.96891 Alpha virt. eigenvalues -- 4.97378 4.97869 4.98889 4.99385 5.00132 Alpha virt. eigenvalues -- 5.02448 5.03515 5.03891 5.04608 5.06110 Alpha virt. eigenvalues -- 5.07453 5.10181 5.11068 5.11833 5.12908 Alpha virt. eigenvalues -- 5.14317 5.15538 5.17954 5.18778 5.21121 Alpha virt. eigenvalues -- 5.29520 5.32218 5.35207 5.35289 5.36627 Alpha virt. eigenvalues -- 5.39383 6.16458 6.18131 6.18273 6.19029 Alpha virt. eigenvalues -- 6.19150 6.19325 6.19942 6.20309 6.20623 Alpha virt. eigenvalues -- 6.21069 6.21705 6.21988 6.22308 6.22676 Alpha virt. eigenvalues -- 6.22993 6.23224 6.24175 6.25770 7.19253 Alpha virt. eigenvalues -- 7.92499 7.94161 7.95345 8.00484 8.02646 Alpha virt. eigenvalues -- 8.03864 14.03932 14.08329 14.09905 17.23327 Alpha virt. eigenvalues -- 17.23742 17.24566 17.25921 17.26671 17.27856 Alpha virt. eigenvalues -- 17.30964 17.33986 17.34544 17.40478 17.42121 Alpha virt. eigenvalues -- 17.43506 17.44243 17.44412 17.45501 17.51223 Alpha virt. eigenvalues -- 17.51423 17.52018 23.87760 23.91195 23.92005 Alpha virt. eigenvalues -- 23.95972 23.98308 24.01800 35.41147 35.41820 Alpha virt. eigenvalues -- 35.42278 49.84714 49.84860 49.85161 49.86227 Alpha virt. eigenvalues -- 49.86811 49.87697 49.90678 49.91743 49.92013 Alpha virt. eigenvalues -- 49.94062 49.94573 49.95579 66.77771 66.78489 Alpha virt. eigenvalues -- 66.78853 66.79710 66.79908 66.81081 96.82435 Alpha virt. eigenvalues -- 163.32851 188.95062 188.96870 188.98359 189.03966 Alpha virt. eigenvalues -- 189.06476 189.08040 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.647894 2 O -0.511848 3 O -0.440387 4 S 1.280879 5 S 1.231945 6 O -0.564710 7 O -0.525430 8 F -0.322813 9 F -0.325826 10 N -0.754126 11 O -0.493023 12 O -0.471999 13 S 1.264109 14 S 1.259804 15 O -0.506746 16 O -0.502876 17 F -0.303912 18 F -0.313208 19 N -0.650074 20 O -0.485629 21 O -0.453152 22 S 1.245029 23 S 1.241159 24 O -0.557358 25 O -0.539223 26 F -0.319224 27 F -0.328675 28 Na 0.681213 29 P 0.724613 30 C -0.538003 31 H 0.142421 32 H 0.242307 33 H 0.184793 34 C -0.532788 35 H 0.200176 36 H 0.202110 37 H 0.200419 38 C -0.514101 39 H 0.164609 40 H 0.148197 41 H 0.185458 42 C -0.461419 43 H 0.145674 44 H 0.239459 45 C -0.228327 46 H 0.162609 47 H 0.100013 48 C -0.294610 49 H 0.089101 50 H 0.107346 51 H 0.143941 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.647894 2 O -0.511848 3 O -0.440387 4 S 1.280879 5 S 1.231945 6 O -0.564710 7 O -0.525430 8 F -0.322813 9 F -0.325826 10 N -0.754126 11 O -0.493023 12 O -0.471999 13 S 1.264109 14 S 1.259804 15 O -0.506746 16 O -0.502876 17 F -0.303912 18 F -0.313208 19 N -0.650074 20 O -0.485629 21 O -0.453152 22 S 1.245029 23 S 1.241159 24 O -0.557358 25 O -0.539223 26 F -0.319224 27 F -0.328675 28 Na 0.681213 29 P 0.724613 30 C 0.031518 34 C 0.069917 38 C -0.015836 42 C -0.076286 45 C 0.034295 48 C 0.045778 Electronic spatial extent (au): = 19324.0915 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.0135 Y= 4.5632 Z= -4.8856 Tot= 16.4346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -284.6151 YY= -321.5938 ZZ= -279.0379 XY= -9.2242 XZ= 27.9918 YZ= -7.5250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4672 YY= -26.5115 ZZ= 16.0443 XY= -9.2242 XZ= 27.9918 YZ= -7.5250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -179.3099 YYY= 70.1253 ZZZ= 2.5458 XYY= -112.0804 XXY= 29.5699 XXZ= -42.8007 XZZ= -0.8568 YZZ= 16.3970 YYZ= 3.3787 XYZ= 30.7218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11711.3211 YYYY= -8986.7442 ZZZZ= -4843.1631 XXXY= -302.6807 XXXZ= 172.4404 YYYX= 109.8999 YYYZ= 60.0583 ZZZX= 118.8029 ZZZY= -51.4635 XXYY= -3616.2750 XXZZ= -2664.4298 YYZZ= -2261.9486 XXYZ= -23.7133 YYXZ= 10.4175 ZZXY= -12.6071 N-N= 7.149391511150D+03 E-N=-2.570789094058D+04 KE= 4.788779377963D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: verytight_p1113m0cccS3A1_nbo_b3lyp_6311gdp_gd3bj Storage needed: 1880944 in NPA, 2501397 in NBO (5347724085 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99942 -14.13493 2 N 1 S Val( 2S) 1.60306 -0.61043 3 N 1 S Ryd( 3S) 0.00195 1.85802 4 N 1 S Ryd( 4S) 0.00000 35.24252 5 N 1 px Val( 2p) 1.23862 -0.23539 6 N 1 px Ryd( 3p) 0.00303 1.30638 7 N 1 px Ryd( 4p) 0.00009 4.12147 8 N 1 py Val( 2p) 1.72372 -0.19318 9 N 1 py Ryd( 3p) 0.00160 0.83744 10 N 1 py Ryd( 4p) 0.00004 3.81507 11 N 1 pz Val( 2p) 1.54794 -0.21012 12 N 1 pz Ryd( 3p) 0.00184 0.93213 13 N 1 pz Ryd( 4p) 0.00009 3.91598 14 N 1 dxy Ryd( 3d) 0.00093 2.17129 15 N 1 dxz Ryd( 3d) 0.00383 2.45224 16 N 1 dyz Ryd( 3d) 0.00261 2.12471 17 N 1 dx2y2 Ryd( 3d) 0.00249 2.48392 18 N 1 dz2 Ryd( 3d) 0.00371 2.24414 19 O 2 S Cor( 1S) 1.99979 -18.82954 20 O 2 S Val( 2S) 1.82506 -0.93582 21 O 2 S Ryd( 3S) 0.00196 1.99627 22 O 2 S Ryd( 4S) 0.00000 49.73629 23 O 2 px Val( 2p) 1.73639 -0.25177 24 O 2 px Ryd( 3p) 0.00095 1.11977 25 O 2 px Ryd( 4p) 0.00004 5.02127 26 O 2 py Val( 2p) 1.78507 -0.23881 27 O 2 py Ryd( 3p) 0.00073 1.04756 28 O 2 py Ryd( 4p) 0.00003 4.91697 29 O 2 pz Val( 2p) 1.56038 -0.27993 30 O 2 pz Ryd( 3p) 0.00114 0.95765 31 O 2 pz Ryd( 4p) 0.00007 5.02828 32 O 2 dxy Ryd( 3d) 0.00035 2.91943 33 O 2 dxz Ryd( 3d) 0.00157 3.26876 34 O 2 dyz Ryd( 3d) 0.00122 3.00117 35 O 2 dx2y2 Ryd( 3d) 0.00031 2.94319 36 O 2 dz2 Ryd( 3d) 0.00162 3.23335 37 O 3 S Cor( 1S) 1.99978 -18.80878 38 O 3 S Val( 2S) 1.82346 -0.92549 39 O 3 S Ryd( 3S) 0.00222 2.00550 40 O 3 S Ryd( 4S) 0.00000 49.72558 41 O 3 px Val( 2p) 1.52349 -0.26577 42 O 3 px Ryd( 3p) 0.00093 0.91978 43 O 3 px Ryd( 4p) 0.00008 5.07936 44 O 3 py Val( 2p) 1.76415 -0.22078 45 O 3 py Ryd( 3p) 0.00077 0.97989 46 O 3 py Ryd( 4p) 0.00003 4.89330 47 O 3 pz Val( 2p) 1.73051 -0.22885 48 O 3 pz Ryd( 3p) 0.00122 0.98183 49 O 3 pz Ryd( 4p) 0.00004 4.92379 50 O 3 dxy Ryd( 3d) 0.00146 3.03560 51 O 3 dxz Ryd( 3d) 0.00154 3.21688 52 O 3 dyz Ryd( 3d) 0.00027 2.92231 53 O 3 dx2y2 Ryd( 3d) 0.00136 3.25276 54 O 3 dz2 Ryd( 3d) 0.00088 3.00803 55 S 4 S Cor( 1S) 2.00000 -87.76618 56 S 4 S Cor( 2S) 1.99878 -9.14982 57 S 4 S Val( 3S) 0.96769 -0.44839 58 S 4 S Ryd( 4S) 0.00307 1.30820 59 S 4 S Ryd( 5S) 0.00043 13.45711 60 S 4 S Ryd( 6S) 0.00000 181.74392 61 S 4 px Cor( 2p) 1.99983 -6.04018 62 S 4 px Val( 3p) 0.83369 -0.11784 63 S 4 px Ryd( 4p) 0.01014 1.19917 64 S 4 px Ryd( 5p) 0.00063 2.06612 65 S 4 px Ryd( 6p) 0.00001 16.52953 66 S 4 py Cor( 2p) 1.99982 -6.04446 67 S 4 py Val( 3p) 0.79202 -0.13830 68 S 4 py Ryd( 4p) 0.00889 1.00707 69 S 4 py Ryd( 5p) 0.00128 1.85242 70 S 4 py Ryd( 6p) 0.00001 16.56301 71 S 4 pz Cor( 2p) 1.99982 -6.04027 72 S 4 pz Val( 3p) 0.75299 -0.09946 73 S 4 pz Ryd( 4p) 0.01690 1.01189 74 S 4 pz Ryd( 5p) 0.00100 1.82855 75 S 4 pz Ryd( 6p) 0.00001 16.58607 76 S 4 dxy Ryd( 3d) 0.02888 0.85734 77 S 4 dxz Ryd( 3d) 0.03328 1.02087 78 S 4 dyz Ryd( 3d) 0.03686 1.00123 79 S 4 dx2y2 Ryd( 3d) 0.03578 1.06309 80 S 4 dz2 Ryd( 3d) 0.03955 0.98477 81 S 5 S Cor( 1S) 2.00000 -87.76056 82 S 5 S Cor( 2S) 1.99880 -9.14382 83 S 5 S Val( 3S) 0.96773 -0.43886 84 S 5 S Ryd( 4S) 0.00316 1.20969 85 S 5 S Ryd( 5S) 0.00042 13.57905 86 S 5 S Ryd( 6S) 0.00000 181.74896 87 S 5 px Cor( 2p) 1.99986 -6.03148 88 S 5 px Val( 3p) 0.80397 -0.10349 89 S 5 px Ryd( 4p) 0.01483 0.94556 90 S 5 px Ryd( 5p) 0.00080 1.83759 91 S 5 px Ryd( 6p) 0.00001 16.60891 92 S 5 py Cor( 2p) 1.99982 -6.03563 93 S 5 py Val( 3p) 0.78534 -0.11903 94 S 5 py Ryd( 4p) 0.01053 0.94883 95 S 5 py Ryd( 5p) 0.00150 1.80524 96 S 5 py Ryd( 6p) 0.00001 16.60927 97 S 5 pz Cor( 2p) 1.99979 -6.03453 98 S 5 pz Val( 3p) 0.79077 -0.10561 99 S 5 pz Ryd( 4p) 0.01420 0.96926 100 S 5 pz Ryd( 5p) 0.00130 1.74296 101 S 5 pz Ryd( 6p) 0.00001 16.59432 102 S 5 dxy Ryd( 3d) 0.03590 0.84432 103 S 5 dxz Ryd( 3d) 0.04100 1.09044 104 S 5 dyz Ryd( 3d) 0.03355 1.05397 105 S 5 dx2y2 Ryd( 3d) 0.03526 1.09667 106 S 5 dz2 Ryd( 3d) 0.03018 0.86677 107 O 6 S Cor( 1S) 1.99978 -18.83364 108 O 6 S Val( 2S) 1.80473 -0.93102 109 O 6 S Ryd( 3S) 0.00181 2.06257 110 O 6 S Ryd( 4S) 0.00000 49.75250 111 O 6 px Val( 2p) 1.79502 -0.25423 112 O 6 px Ryd( 3p) 0.00102 1.12639 113 O 6 px Ryd( 4p) 0.00004 5.00871 114 O 6 py Val( 2p) 1.63856 -0.27187 115 O 6 py Ryd( 3p) 0.00092 1.19654 116 O 6 py Ryd( 4p) 0.00008 5.04165 117 O 6 pz Val( 2p) 1.67679 -0.26660 118 O 6 pz Ryd( 3p) 0.00106 1.14531 119 O 6 pz Ryd( 4p) 0.00007 5.02126 120 O 6 dxy Ryd( 3d) 0.00085 3.05315 121 O 6 dxz Ryd( 3d) 0.00079 3.02731 122 O 6 dyz Ryd( 3d) 0.00118 3.29172 123 O 6 dx2y2 Ryd( 3d) 0.00078 3.00399 124 O 6 dz2 Ryd( 3d) 0.00108 2.99773 125 O 7 S Cor( 1S) 1.99978 -18.82571 126 O 7 S Val( 2S) 1.80142 -0.92022 127 O 7 S Ryd( 3S) 0.00196 2.04049 128 O 7 S Ryd( 4S) 0.00000 49.74784 129 O 7 px Val( 2p) 1.80929 -0.24063 130 O 7 px Ryd( 3p) 0.00087 1.10283 131 O 7 px Ryd( 4p) 0.00004 4.96308 132 O 7 py Val( 2p) 1.59265 -0.26652 133 O 7 py Ryd( 3p) 0.00081 1.16447 134 O 7 py Ryd( 4p) 0.00008 5.05616 135 O 7 pz Val( 2p) 1.68696 -0.25170 136 O 7 pz Ryd( 3p) 0.00084 1.04993 137 O 7 pz Ryd( 4p) 0.00005 4.98143 138 O 7 dxy Ryd( 3d) 0.00089 3.02744 139 O 7 dxz Ryd( 3d) 0.00057 2.96611 140 O 7 dyz Ryd( 3d) 0.00139 3.32306 141 O 7 dx2y2 Ryd( 3d) 0.00090 3.09140 142 O 7 dz2 Ryd( 3d) 0.00107 2.98276 143 F 8 S Cor( 1S) 1.99996 -24.40462 144 F 8 S Val( 2S) 1.93687 -1.22882 145 F 8 S Ryd( 3S) 0.00088 2.02377 146 F 8 S Ryd( 4S) 0.00000 66.72400 147 F 8 px Val( 2p) 1.94613 -0.35167 148 F 8 px Ryd( 3p) 0.00025 1.34816 149 F 8 px Ryd( 4p) 0.00003 6.14209 150 F 8 py Val( 2p) 1.72960 -0.36045 151 F 8 py Ryd( 3p) 0.00064 1.36272 152 F 8 py Ryd( 4p) 0.00005 6.11870 153 F 8 pz Val( 2p) 1.89588 -0.35227 154 F 8 pz Ryd( 3p) 0.00029 1.33447 155 F 8 pz Ryd( 4p) 0.00003 6.10819 156 F 8 dxy Ryd( 3d) 0.00044 3.89020 157 F 8 dxz Ryd( 3d) 0.00015 3.86387 158 F 8 dyz Ryd( 3d) 0.00073 3.95075 159 F 8 dx2y2 Ryd( 3d) 0.00056 3.92357 160 F 8 dz2 Ryd( 3d) 0.00028 3.87421 161 F 9 S Cor( 1S) 1.99996 -24.39945 162 F 9 S Val( 2S) 1.93659 -1.22320 163 F 9 S Ryd( 3S) 0.00092 2.00359 164 F 9 S Ryd( 4S) 0.00000 66.72579 165 F 9 px Val( 2p) 1.95891 -0.34534 166 F 9 px Ryd( 3p) 0.00024 1.30608 167 F 9 px Ryd( 4p) 0.00003 6.10233 168 F 9 py Val( 2p) 1.76499 -0.35307 169 F 9 py Ryd( 3p) 0.00055 1.35204 170 F 9 py Ryd( 4p) 0.00004 6.10822 171 F 9 pz Val( 2p) 1.84342 -0.34978 172 F 9 pz Ryd( 3p) 0.00041 1.35244 173 F 9 pz Ryd( 4p) 0.00003 6.11115 174 F 9 dxy Ryd( 3d) 0.00030 3.88049 175 F 9 dxz Ryd( 3d) 0.00019 3.86781 176 F 9 dyz Ryd( 3d) 0.00091 3.98664 177 F 9 dx2y2 Ryd( 3d) 0.00046 3.91481 178 F 9 dz2 Ryd( 3d) 0.00034 3.87877 179 N 10 S Cor( 1S) 1.99948 -14.14838 180 N 10 S Val( 2S) 1.62109 -0.63388 181 N 10 S Ryd( 3S) 0.00195 1.69777 182 N 10 S Ryd( 4S) 0.00000 35.23399 183 N 10 px Val( 2p) 1.68099 -0.22363 184 N 10 px Ryd( 3p) 0.00170 0.98879 185 N 10 px Ryd( 4p) 0.00007 3.89475 186 N 10 py Val( 2p) 1.32454 -0.24580 187 N 10 py Ryd( 3p) 0.00324 1.18434 188 N 10 py Ryd( 4p) 0.00012 4.03006 189 N 10 pz Val( 2p) 1.56078 -0.22966 190 N 10 pz Ryd( 3p) 0.00202 1.06801 191 N 10 pz Ryd( 4p) 0.00009 3.97254 192 N 10 dxy Ryd( 3d) 0.00133 2.41859 193 N 10 dxz Ryd( 3d) 0.00163 2.35633 194 N 10 dyz Ryd( 3d) 0.00101 2.48966 195 N 10 dx2y2 Ryd( 3d) 0.00152 2.39240 196 N 10 dz2 Ryd( 3d) 0.00115 2.27689 197 O 11 S Cor( 1S) 1.99978 -18.83388 198 O 11 S Val( 2S) 1.82376 -0.94291 199 O 11 S Ryd( 3S) 0.00205 2.08748 200 O 11 S Ryd( 4S) 0.00000 49.72549 201 O 11 px Val( 2p) 1.68062 -0.26764 202 O 11 px Ryd( 3p) 0.00118 1.06490 203 O 11 px Ryd( 4p) 0.00005 5.00239 204 O 11 py Val( 2p) 1.74694 -0.25175 205 O 11 py Ryd( 3p) 0.00107 1.00343 206 O 11 py Ryd( 4p) 0.00005 4.94935 207 O 11 pz Val( 2p) 1.63651 -0.26775 208 O 11 pz Ryd( 3p) 0.00085 1.05275 209 O 11 pz Ryd( 4p) 0.00006 5.00638 210 O 11 dxy Ryd( 3d) 0.00093 3.04848 211 O 11 dxz Ryd( 3d) 0.00129 3.24817 212 O 11 dyz Ryd( 3d) 0.00096 3.05708 213 O 11 dx2y2 Ryd( 3d) 0.00083 2.98764 214 O 11 dz2 Ryd( 3d) 0.00126 3.00183 215 O 12 S Cor( 1S) 1.99978 -18.82883 216 O 12 S Val( 2S) 1.82361 -0.93917 217 O 12 S Ryd( 3S) 0.00208 2.02469 218 O 12 S Ryd( 4S) 0.00000 49.72751 219 O 12 px Val( 2p) 1.75955 -0.24476 220 O 12 px Ryd( 3p) 0.00090 0.98110 221 O 12 px Ryd( 4p) 0.00004 4.90350 222 O 12 py Val( 2p) 1.51805 -0.28471 223 O 12 py Ryd( 3p) 0.00103 0.95703 224 O 12 py Ryd( 4p) 0.00008 5.06787 225 O 12 pz Val( 2p) 1.76793 -0.23969 226 O 12 pz Ryd( 3p) 0.00110 1.13504 227 O 12 pz Ryd( 4p) 0.00003 4.97459 228 O 12 dxy Ryd( 3d) 0.00160 3.17233 229 O 12 dxz Ryd( 3d) 0.00021 2.90569 230 O 12 dyz Ryd( 3d) 0.00140 3.01733 231 O 12 dx2y2 Ryd( 3d) 0.00158 3.21258 232 O 12 dz2 Ryd( 3d) 0.00054 3.04349 233 S 13 S Cor( 1S) 2.00000 -87.78064 234 S 13 S Cor( 2S) 1.99878 -9.15104 235 S 13 S Val( 3S) 0.96741 -0.45470 236 S 13 S Ryd( 4S) 0.00330 1.30956 237 S 13 S Ryd( 5S) 0.00044 13.62232 238 S 13 S Ryd( 6S) 0.00000 181.70473 239 S 13 px Cor( 2p) 1.99980 -6.04584 240 S 13 px Val( 3p) 0.75070 -0.08746 241 S 13 px Ryd( 4p) 0.01867 1.02080 242 S 13 px Ryd( 5p) 0.00126 1.86716 243 S 13 px Ryd( 6p) 0.00001 16.61904 244 S 13 py Cor( 2p) 1.99984 -6.04982 245 S 13 py Val( 3p) 0.82914 -0.13975 246 S 13 py Ryd( 4p) 0.01014 1.04149 247 S 13 py Ryd( 5p) 0.00095 1.62451 248 S 13 py Ryd( 6p) 0.00001 16.61663 249 S 13 pz Cor( 2p) 1.99985 -6.05175 250 S 13 pz Val( 3p) 0.79313 -0.15098 251 S 13 pz Ryd( 4p) 0.00916 0.95111 252 S 13 pz Ryd( 5p) 0.00111 1.82680 253 S 13 pz Ryd( 6p) 0.00001 16.61640 254 S 13 dxy Ryd( 3d) 0.03761 0.91376 255 S 13 dxz Ryd( 3d) 0.03715 0.98510 256 S 13 dyz Ryd( 3d) 0.02966 0.91622 257 S 13 dx2y2 Ryd( 3d) 0.04007 1.09255 258 S 13 dz2 Ryd( 3d) 0.03289 0.91924 259 S 14 S Cor( 1S) 2.00000 -87.77271 260 S 14 S Cor( 2S) 1.99875 -9.15501 261 S 14 S Val( 3S) 0.96680 -0.45231 262 S 14 S Ryd( 4S) 0.00287 1.41230 263 S 14 S Ryd( 5S) 0.00043 13.41228 264 S 14 S Ryd( 6S) 0.00000 181.70521 265 S 14 px Cor( 2p) 1.99980 -6.04492 266 S 14 px Val( 3p) 0.76541 -0.09649 267 S 14 px Ryd( 4p) 0.01651 1.03768 268 S 14 px Ryd( 5p) 0.00136 1.74444 269 S 14 px Ryd( 6p) 0.00001 16.60457 270 S 14 py Cor( 2p) 1.99986 -6.04497 271 S 14 py Val( 3p) 0.79285 -0.11798 272 S 14 py Ryd( 4p) 0.01430 0.95114 273 S 14 py Ryd( 5p) 0.00089 1.85856 274 S 14 py Ryd( 6p) 0.00001 16.58962 275 S 14 pz Cor( 2p) 1.99982 -6.05027 276 S 14 pz Val( 3p) 0.81346 -0.15199 277 S 14 pz Ryd( 4p) 0.00823 0.97732 278 S 14 pz Ryd( 5p) 0.00113 1.82913 279 S 14 pz Ryd( 6p) 0.00001 16.56137 280 S 14 dxy Ryd( 3d) 0.04327 0.93857 281 S 14 dxz Ryd( 3d) 0.03452 0.90454 282 S 14 dyz Ryd( 3d) 0.03656 0.90937 283 S 14 dx2y2 Ryd( 3d) 0.03674 1.13139 284 S 14 dz2 Ryd( 3d) 0.02537 0.94348 285 O 15 S Cor( 1S) 1.99978 -18.83400 286 O 15 S Val( 2S) 1.80412 -0.93652 287 O 15 S Ryd( 3S) 0.00203 2.08659 288 O 15 S Ryd( 4S) 0.00000 49.74605 289 O 15 px Val( 2p) 1.49611 -0.29874 290 O 15 px Ryd( 3p) 0.00122 1.24993 291 O 15 px Ryd( 4p) 0.00011 5.12299 292 O 15 py Val( 2p) 1.80608 -0.25018 293 O 15 py Ryd( 3p) 0.00112 1.04977 294 O 15 py Ryd( 4p) 0.00004 4.95307 295 O 15 pz Val( 2p) 1.76811 -0.24639 296 O 15 pz Ryd( 3p) 0.00102 1.03375 297 O 15 pz Ryd( 4p) 0.00004 4.94645 298 O 15 dxy Ryd( 3d) 0.00144 3.03796 299 O 15 dxz Ryd( 3d) 0.00152 3.04510 300 O 15 dyz Ryd( 3d) 0.00010 2.89382 301 O 15 dx2y2 Ryd( 3d) 0.00140 3.34910 302 O 15 dz2 Ryd( 3d) 0.00051 3.03223 303 O 16 S Cor( 1S) 1.99978 -18.83596 304 O 16 S Val( 2S) 1.80349 -0.93277 305 O 16 S Ryd( 3S) 0.00194 2.06714 306 O 16 S Ryd( 4S) 0.00000 49.73961 307 O 16 px Val( 2p) 1.49280 -0.29439 308 O 16 px Ryd( 3p) 0.00093 1.19387 309 O 16 px Ryd( 4p) 0.00010 5.10900 310 O 16 py Val( 2p) 1.79658 -0.24529 311 O 16 py Ryd( 3p) 0.00075 1.04336 312 O 16 py Ryd( 4p) 0.00004 4.92463 313 O 16 pz Val( 2p) 1.78211 -0.24903 314 O 16 pz Ryd( 3p) 0.00105 1.03857 315 O 16 pz Ryd( 4p) 0.00003 4.94552 316 O 16 dxy Ryd( 3d) 0.00145 3.06251 317 O 16 dxz Ryd( 3d) 0.00144 3.03785 318 O 16 dyz Ryd( 3d) 0.00010 2.88957 319 O 16 dx2y2 Ryd( 3d) 0.00140 3.31215 320 O 16 dz2 Ryd( 3d) 0.00056 3.03715 321 F 17 S Cor( 1S) 1.99996 -24.41464 322 F 17 S Val( 2S) 1.93400 -1.24301 323 F 17 S Ryd( 3S) 0.00090 2.01637 324 F 17 S Ryd( 4S) 0.00000 66.70533 325 F 17 px Val( 2p) 1.95412 -0.36189 326 F 17 px Ryd( 3p) 0.00016 1.31010 327 F 17 px Ryd( 4p) 0.00002 6.09643 328 F 17 py Val( 2p) 1.87729 -0.36715 329 F 17 py Ryd( 3p) 0.00040 1.33117 330 F 17 py Ryd( 4p) 0.00003 6.10955 331 F 17 pz Val( 2p) 1.72995 -0.37290 332 F 17 pz Ryd( 3p) 0.00064 1.34503 333 F 17 pz Ryd( 4p) 0.00005 6.10827 334 F 17 dxy Ryd( 3d) 0.00017 3.85075 335 F 17 dxz Ryd( 3d) 0.00040 3.87406 336 F 17 dyz Ryd( 3d) 0.00085 3.95229 337 F 17 dx2y2 Ryd( 3d) 0.00018 3.84977 338 F 17 dz2 Ryd( 3d) 0.00070 3.92020 339 F 18 S Cor( 1S) 1.99996 -24.40988 340 F 18 S Val( 2S) 1.93503 -1.23708 341 F 18 S Ryd( 3S) 0.00090 2.00325 342 F 18 S Ryd( 4S) 0.00000 66.71102 343 F 18 px Val( 2p) 1.91129 -0.35913 344 F 18 px Ryd( 3p) 0.00025 1.31574 345 F 18 px Ryd( 4p) 0.00003 6.08015 346 F 18 py Val( 2p) 1.92754 -0.35874 347 F 18 py Ryd( 3p) 0.00027 1.30451 348 F 18 py Ryd( 4p) 0.00003 6.07744 349 F 18 pz Val( 2p) 1.72560 -0.36827 350 F 18 pz Ryd( 3p) 0.00069 1.38102 351 F 18 pz Ryd( 4p) 0.00004 6.11411 352 F 18 dxy Ryd( 3d) 0.00016 3.86420 353 F 18 dxz Ryd( 3d) 0.00066 3.92657 354 F 18 dyz Ryd( 3d) 0.00055 3.90425 355 F 18 dx2y2 Ryd( 3d) 0.00013 3.85163 356 F 18 dz2 Ryd( 3d) 0.00074 3.92383 357 N 19 S Cor( 1S) 1.99943 -14.12014 358 N 19 S Val( 2S) 1.60140 -0.59549 359 N 19 S Ryd( 3S) 0.00192 1.86517 360 N 19 S Ryd( 4S) 0.00000 35.26910 361 N 19 px Val( 2p) 1.55805 -0.19075 362 N 19 px Ryd( 3p) 0.00190 0.99122 363 N 19 px Ryd( 4p) 0.00006 3.92167 364 N 19 py Val( 2p) 1.52842 -0.20143 365 N 19 py Ryd( 3p) 0.00229 0.99484 366 N 19 py Ryd( 4p) 0.00009 3.96154 367 N 19 pz Val( 2p) 1.43342 -0.20448 368 N 19 pz Ryd( 3p) 0.00230 1.15094 369 N 19 pz Ryd( 4p) 0.00008 4.01207 370 N 19 dxy Ryd( 3d) 0.00273 2.17141 371 N 19 dxz Ryd( 3d) 0.00262 2.46448 372 N 19 dyz Ryd( 3d) 0.00320 2.38164 373 N 19 dx2y2 Ryd( 3d) 0.00353 2.31234 374 N 19 dz2 Ryd( 3d) 0.00137 2.21898 375 O 20 S Cor( 1S) 1.99979 -18.80757 376 O 20 S Val( 2S) 1.82419 -0.91783 377 O 20 S Ryd( 3S) 0.00206 2.03067 378 O 20 S Ryd( 4S) 0.00000 49.74474 379 O 20 px Val( 2p) 1.57336 -0.25251 380 O 20 px Ryd( 3p) 0.00082 1.02948 381 O 20 px Ryd( 4p) 0.00006 5.06743 382 O 20 py Val( 2p) 1.80324 -0.21932 383 O 20 py Ryd( 3p) 0.00099 1.04478 384 O 20 py Ryd( 4p) 0.00004 4.93512 385 O 20 pz Val( 2p) 1.68185 -0.23562 386 O 20 pz Ryd( 3p) 0.00101 0.96319 387 O 20 pz Ryd( 4p) 0.00005 4.96855 388 O 20 dxy Ryd( 3d) 0.00106 3.04585 389 O 20 dxz Ryd( 3d) 0.00149 3.31870 390 O 20 dyz Ryd( 3d) 0.00055 2.98057 391 O 20 dx2y2 Ryd( 3d) 0.00107 3.11999 392 O 20 dz2 Ryd( 3d) 0.00109 2.99264 393 O 21 S Cor( 1S) 1.99979 -18.79769 394 O 21 S Val( 2S) 1.82377 -0.91323 395 O 21 S Ryd( 3S) 0.00219 2.00638 396 O 21 S Ryd( 4S) 0.00000 49.73943 397 O 21 px Val( 2p) 1.75610 -0.20924 398 O 21 px Ryd( 3p) 0.00099 0.99373 399 O 21 px Ryd( 4p) 0.00003 4.90681 400 O 21 py Val( 2p) 1.53179 -0.25541 401 O 21 py Ryd( 3p) 0.00112 0.92227 402 O 21 py Ryd( 4p) 0.00007 5.07782 403 O 21 pz Val( 2p) 1.74073 -0.21695 404 O 21 pz Ryd( 3p) 0.00082 0.99493 405 O 21 pz Ryd( 4p) 0.00004 4.94804 406 O 21 dxy Ryd( 3d) 0.00141 3.03055 407 O 21 dxz Ryd( 3d) 0.00026 2.93644 408 O 21 dyz Ryd( 3d) 0.00165 3.24109 409 O 21 dx2y2 Ryd( 3d) 0.00129 3.26225 410 O 21 dz2 Ryd( 3d) 0.00084 3.01794 411 S 22 S Cor( 1S) 2.00000 -87.74742 412 S 22 S Cor( 2S) 1.99876 -9.13706 413 S 22 S Val( 3S) 0.96700 -0.43063 414 S 22 S Ryd( 4S) 0.00303 1.31737 415 S 22 S Ryd( 5S) 0.00044 13.45382 416 S 22 S Ryd( 6S) 0.00000 181.75045 417 S 22 px Cor( 2p) 1.99984 -6.02677 418 S 22 px Val( 3p) 0.78722 -0.11699 419 S 22 px Ryd( 4p) 0.01101 0.91526 420 S 22 px Ryd( 5p) 0.00101 2.00299 421 S 22 px Ryd( 6p) 0.00001 16.57867 422 S 22 py Cor( 2p) 1.99979 -6.02322 423 S 22 py Val( 3p) 0.78471 -0.07359 424 S 22 py Ryd( 4p) 0.01706 1.07854 425 S 22 py Ryd( 5p) 0.00113 1.73553 426 S 22 py Ryd( 6p) 0.00001 16.58531 427 S 22 pz Cor( 2p) 1.99984 -6.02601 428 S 22 pz Val( 3p) 0.80521 -0.11351 429 S 22 pz Ryd( 4p) 0.01103 0.98878 430 S 22 pz Ryd( 5p) 0.00116 1.89320 431 S 22 pz Ryd( 6p) 0.00001 16.58172 432 S 22 dxy Ryd( 3d) 0.03580 0.87049 433 S 22 dxz Ryd( 3d) 0.03424 1.05046 434 S 22 dyz Ryd( 3d) 0.03766 1.13006 435 S 22 dx2y2 Ryd( 3d) 0.03518 1.12141 436 S 22 dz2 Ryd( 3d) 0.03171 0.83080 437 S 23 S Cor( 1S) 2.00000 -87.74400 438 S 23 S Cor( 2S) 1.99878 -9.13416 439 S 23 S Val( 3S) 0.96719 -0.42616 440 S 23 S Ryd( 4S) 0.00315 1.18970 441 S 23 S Ryd( 5S) 0.00042 13.56276 442 S 23 S Ryd( 6S) 0.00000 181.76187 443 S 23 px Cor( 2p) 1.99981 -6.02529 444 S 23 px Val( 3p) 0.81727 -0.12995 445 S 23 px Ryd( 4p) 0.00815 0.92410 446 S 23 px Ryd( 5p) 0.00139 1.81787 447 S 23 px Ryd( 6p) 0.00000 16.59720 448 S 23 py Cor( 2p) 1.99981 -6.01773 449 S 23 py Val( 3p) 0.75037 -0.06280 450 S 23 py Ryd( 4p) 0.01926 0.95951 451 S 23 py Ryd( 5p) 0.00119 1.89818 452 S 23 py Ryd( 6p) 0.00001 16.64358 453 S 23 pz Cor( 2p) 1.99985 -6.02079 454 S 23 pz Val( 3p) 0.81180 -0.09781 455 S 23 pz Ryd( 4p) 0.01245 0.97395 456 S 23 pz Ryd( 5p) 0.00102 1.73804 457 S 23 pz Ryd( 6p) 0.00001 16.61264 458 S 23 dxy Ryd( 3d) 0.03547 0.83460 459 S 23 dxz Ryd( 3d) 0.03349 1.03971 460 S 23 dyz Ryd( 3d) 0.03732 1.16221 461 S 23 dx2y2 Ryd( 3d) 0.03507 1.09846 462 S 23 dz2 Ryd( 3d) 0.03349 0.88058 463 O 24 S Cor( 1S) 1.99978 -18.81783 464 O 24 S Val( 2S) 1.80482 -0.91500 465 O 24 S Ryd( 3S) 0.00189 2.09355 466 O 24 S Ryd( 4S) 0.00000 49.76527 467 O 24 px Val( 2p) 1.80106 -0.22843 468 O 24 px Ryd( 3p) 0.00065 1.08438 469 O 24 px Ryd( 4p) 0.00003 4.98026 470 O 24 py Val( 2p) 1.56517 -0.26869 471 O 24 py Ryd( 3p) 0.00124 1.20918 472 O 24 py Ryd( 4p) 0.00010 5.07894 473 O 24 pz Val( 2p) 1.74540 -0.24655 474 O 24 pz Ryd( 3p) 0.00093 1.15856 475 O 24 pz Ryd( 4p) 0.00006 5.00530 476 O 24 dxy Ryd( 3d) 0.00121 3.00264 477 O 24 dxz Ryd( 3d) 0.00024 2.93113 478 O 24 dyz Ryd( 3d) 0.00137 3.26554 479 O 24 dx2y2 Ryd( 3d) 0.00114 3.22428 480 O 24 dz2 Ryd( 3d) 0.00072 3.01377 481 O 25 S Cor( 1S) 1.99978 -18.81494 482 O 25 S Val( 2S) 1.80147 -0.90839 483 O 25 S Ryd( 3S) 0.00191 2.05690 484 O 25 S Ryd( 4S) 0.00000 49.76086 485 O 25 px Val( 2p) 1.79279 -0.22546 486 O 25 px Ryd( 3p) 0.00083 1.07083 487 O 25 px Ryd( 4p) 0.00003 4.94949 488 O 25 py Val( 2p) 1.61504 -0.26070 489 O 25 py Ryd( 3p) 0.00083 1.17788 490 O 25 py Ryd( 4p) 0.00008 5.07761 491 O 25 pz Val( 2p) 1.69160 -0.24045 492 O 25 pz Ryd( 3p) 0.00084 1.06645 493 O 25 pz Ryd( 4p) 0.00006 4.99215 494 O 25 dxy Ryd( 3d) 0.00085 3.00161 495 O 25 dxz Ryd( 3d) 0.00058 2.95021 496 O 25 dyz Ryd( 3d) 0.00141 3.36197 497 O 25 dx2y2 Ryd( 3d) 0.00080 3.12539 498 O 25 dz2 Ryd( 3d) 0.00109 3.00419 499 F 26 S Cor( 1S) 1.99996 -24.38906 500 F 26 S Val( 2S) 1.93588 -1.21384 501 F 26 S Ryd( 3S) 0.00089 2.02536 502 F 26 S Ryd( 4S) 0.00000 66.73616 503 F 26 px Val( 2p) 1.77759 -0.34307 504 F 26 px Ryd( 3p) 0.00054 1.36456 505 F 26 px Ryd( 4p) 0.00004 6.12322 506 F 26 py Val( 2p) 1.96445 -0.33458 507 F 26 py Ryd( 3p) 0.00014 1.34229 508 F 26 py Ryd( 4p) 0.00002 6.10852 509 F 26 pz Val( 2p) 1.82605 -0.34168 510 F 26 pz Ryd( 3p) 0.00050 1.36061 511 F 26 pz Ryd( 4p) 0.00003 6.12152 512 F 26 dxy Ryd( 3d) 0.00028 3.88941 513 F 26 dxz Ryd( 3d) 0.00093 4.00428 514 F 26 dyz Ryd( 3d) 0.00020 3.87642 515 F 26 dx2y2 Ryd( 3d) 0.00042 3.91982 516 F 26 dz2 Ryd( 3d) 0.00037 3.88974 517 F 27 S Cor( 1S) 1.99996 -24.38678 518 F 27 S Val( 2S) 1.93682 -1.20992 519 F 27 S Ryd( 3S) 0.00091 2.01140 520 F 27 S Ryd( 4S) 0.00000 66.74012 521 F 27 px Val( 2p) 1.70818 -0.34345 522 F 27 px Ryd( 3p) 0.00071 1.39051 523 F 27 px Ryd( 4p) 0.00004 6.13902 524 F 27 py Val( 2p) 1.95986 -0.33127 525 F 27 py Ryd( 3p) 0.00018 1.32519 526 F 27 py Ryd( 4p) 0.00002 6.11108 527 F 27 pz Val( 2p) 1.90110 -0.33455 528 F 27 pz Ryd( 3p) 0.00030 1.32855 529 F 27 pz Ryd( 4p) 0.00003 6.10930 530 F 27 dxy Ryd( 3d) 0.00040 3.89778 531 F 27 dxz Ryd( 3d) 0.00074 3.96650 532 F 27 dyz Ryd( 3d) 0.00010 3.87575 533 F 27 dx2y2 Ryd( 3d) 0.00067 3.95723 534 F 27 dz2 Ryd( 3d) 0.00027 3.89344 535 Na 28 S Cor( 1S) 2.00000 -38.17799 536 Na 28 S Cor( 2S) 1.99912 -2.19251 537 Na 28 S Val( 3S) 0.09452 0.38088 538 Na 28 S Ryd( 4S) 0.00127 0.56494 539 Na 28 S Ryd( 5S) 0.00041 2.91318 540 Na 28 S Ryd( 6S) 0.00000 94.51200 541 Na 28 px Cor( 2p) 1.99929 -1.00319 542 Na 28 px Val( 3p) 0.07140 0.23552 543 Na 28 px Ryd( 4p) 0.00111 0.24780 544 Na 28 px Ryd( 5p) 0.00035 1.25001 545 Na 28 px Ryd( 6p) 0.00001 4.78959 546 Na 28 py Cor( 2p) 1.99922 -1.00194 547 Na 28 py Val( 4p) 0.07638 0.23009 548 Na 28 py Ryd( 3p) 0.00130 0.22344 549 Na 28 py Ryd( 5p) 0.00040 1.29034 550 Na 28 py Ryd( 6p) 0.00001 4.82528 551 Na 28 pz Cor( 2p) 1.99940 -1.00365 552 Na 28 pz Val( 3p) 0.06087 0.21583 553 Na 28 pz Ryd( 4p) 0.00105 0.25003 554 Na 28 pz Ryd( 5p) 0.00033 1.20285 555 Na 28 pz Ryd( 6p) 0.00001 4.76479 556 Na 28 dxy Ryd( 3d) 0.00054 1.51820 557 Na 28 dxz Ryd( 3d) 0.00030 0.97654 558 Na 28 dyz Ryd( 3d) 0.00045 0.92790 559 Na 28 dx2y2 Ryd( 3d) 0.00044 0.95101 560 Na 28 dz2 Ryd( 3d) 0.00051 1.32949 561 P 29 S Cor( 1S) 2.00000 -76.18976 562 P 29 S Cor( 2S) 1.99849 -7.25837 563 P 29 S Val( 3S) 1.01557 -0.33095 564 P 29 S Ryd( 4S) 0.00097 1.13514 565 P 29 S Ryd( 5S) 0.00002 13.50311 566 P 29 S Ryd( 6S) 0.00000 156.45330 567 P 29 px Cor( 2p) 1.99983 -4.72068 568 P 29 px Val( 3p) 0.80990 -0.03892 569 P 29 px Ryd( 4p) 0.00117 0.62139 570 P 29 px Ryd( 5p) 0.00080 2.61698 571 P 29 px Ryd( 6p) 0.00001 12.77971 572 P 29 py Cor( 2p) 1.99985 -4.72093 573 P 29 py Val( 3p) 0.80319 -0.04250 574 P 29 py Ryd( 4p) 0.00136 0.74174 575 P 29 py Ryd( 5p) 0.00059 2.56416 576 P 29 py Ryd( 6p) 0.00001 12.81290 577 P 29 pz Cor( 2p) 1.99985 -4.72182 578 P 29 pz Val( 3p) 0.77283 -0.04429 579 P 29 pz Ryd( 4p) 0.00093 0.76025 580 P 29 pz Ryd( 5p) 0.00065 2.52405 581 P 29 pz Ryd( 6p) 0.00001 12.82757 582 P 29 dxy Ryd( 3d) 0.00871 1.33189 583 P 29 dxz Ryd( 3d) 0.00606 1.08155 584 P 29 dyz Ryd( 3d) 0.00798 1.26288 585 P 29 dx2y2 Ryd( 3d) 0.00664 1.11883 586 P 29 dz2 Ryd( 3d) 0.00781 1.22730 587 C 30 S Cor( 1S) 1.99919 -10.00002 588 C 30 S Val( 2S) 1.18107 -0.28688 589 C 30 S Ryd( 3S) 0.00264 1.12857 590 C 30 S Ryd( 4S) 0.00000 23.50677 591 C 30 px Val( 2p) 1.25666 -0.08435 592 C 30 px Ryd( 3p) 0.00195 0.72598 593 C 30 px Ryd( 4p) 0.00007 3.16244 594 C 30 py Val( 2p) 1.19900 -0.11110 595 C 30 py Ryd( 3p) 0.00180 0.64419 596 C 30 py Ryd( 4p) 0.00018 3.04579 597 C 30 pz Val( 2p) 1.27102 -0.09818 598 C 30 pz Ryd( 3p) 0.00133 0.70456 599 C 30 pz Ryd( 4p) 0.00012 3.17099 600 C 30 dxy Ryd( 3d) 0.00060 2.10538 601 C 30 dxz Ryd( 3d) 0.00060 1.96108 602 C 30 dyz Ryd( 3d) 0.00177 1.95623 603 C 30 dx2y2 Ryd( 3d) 0.00103 1.89835 604 C 30 dz2 Ryd( 3d) 0.00060 2.05525 605 H 31 S Val( 1S) 0.77281 0.06833 606 H 31 S Ryd( 2S) 0.00075 0.72411 607 H 31 S Ryd( 3S) 0.00023 1.89704 608 H 31 px Ryd( 2p) 0.00026 2.52001 609 H 31 py Ryd( 2p) 0.00016 1.92568 610 H 31 pz Ryd( 2p) 0.00010 1.79980 611 H 32 S Val( 1S) 0.70848 0.13426 612 H 32 S Ryd( 2S) 0.00183 0.99638 613 H 32 S Ryd( 3S) 0.00027 1.96530 614 H 32 px Ryd( 2p) 0.00012 1.95158 615 H 32 py Ryd( 2p) 0.00011 1.82403 616 H 32 pz Ryd( 2p) 0.00031 2.57416 617 H 33 S Val( 1S) 0.73656 0.10280 618 H 33 S Ryd( 2S) 0.00176 0.86015 619 H 33 S Ryd( 3S) 0.00026 1.84350 620 H 33 px Ryd( 2p) 0.00025 2.19408 621 H 33 py Ryd( 2p) 0.00017 2.16172 622 H 33 pz Ryd( 2p) 0.00013 1.96926 623 C 34 S Cor( 1S) 1.99919 -9.98454 624 C 34 S Val( 2S) 1.17625 -0.27041 625 C 34 S Ryd( 3S) 0.00261 1.11845 626 C 34 S Ryd( 4S) 0.00000 23.54731 627 C 34 px Val( 2p) 1.19158 -0.09949 628 C 34 px Ryd( 3p) 0.00311 0.72784 629 C 34 px Ryd( 4p) 0.00018 3.12500 630 C 34 py Val( 2p) 1.24883 -0.08526 631 C 34 py Ryd( 3p) 0.00245 0.73725 632 C 34 py Ryd( 4p) 0.00011 3.19209 633 C 34 pz Val( 2p) 1.30153 -0.07615 634 C 34 pz Ryd( 3p) 0.00131 0.70405 635 C 34 pz Ryd( 4p) 0.00007 3.22215 636 C 34 dxy Ryd( 3d) 0.00170 1.99683 637 C 34 dxz Ryd( 3d) 0.00056 2.12052 638 C 34 dyz Ryd( 3d) 0.00072 2.01494 639 C 34 dx2y2 Ryd( 3d) 0.00050 1.97269 640 C 34 dz2 Ryd( 3d) 0.00127 2.03022 641 H 35 S Val( 1S) 0.72471 0.13438 642 H 35 S Ryd( 2S) 0.00312 0.93070 643 H 35 S Ryd( 3S) 0.00043 2.66370 644 H 35 px Ryd( 2p) 0.00026 2.01600 645 H 35 py Ryd( 2p) 0.00013 1.86633 646 H 35 pz Ryd( 2p) 0.00023 2.59090 647 H 36 S Val( 1S) 0.72992 0.11888 648 H 36 S Ryd( 2S) 0.00137 0.76915 649 H 36 S Ryd( 3S) 0.00024 2.23306 650 H 36 px Ryd( 2p) 0.00020 1.84315 651 H 36 py Ryd( 2p) 0.00031 2.60301 652 H 36 pz Ryd( 2p) 0.00009 1.96103 653 H 37 S Val( 1S) 0.72549 0.12155 654 H 37 S Ryd( 2S) 0.00159 0.63793 655 H 37 S Ryd( 3S) 0.00032 2.20981 656 H 37 px Ryd( 2p) 0.00024 2.16147 657 H 37 py Ryd( 2p) 0.00022 2.04468 658 H 37 pz Ryd( 2p) 0.00013 2.22866 659 C 38 S Cor( 1S) 1.99924 -10.02400 660 C 38 S Val( 2S) 1.18377 -0.30934 661 C 38 S Ryd( 3S) 0.00312 1.04837 662 C 38 S Ryd( 4S) 0.00000 23.46055 663 C 38 px Val( 2p) 1.25072 -0.10585 664 C 38 px Ryd( 3p) 0.00077 0.73683 665 C 38 px Ryd( 4p) 0.00007 3.03248 666 C 38 py Val( 2p) 1.25101 -0.10799 667 C 38 py Ryd( 3p) 0.00079 0.72880 668 C 38 py Ryd( 4p) 0.00008 3.02667 669 C 38 pz Val( 2p) 1.21256 -0.13971 670 C 38 pz Ryd( 3p) 0.00206 0.66999 671 C 38 pz Ryd( 4p) 0.00016 2.92468 672 C 38 dxy Ryd( 3d) 0.00092 2.15663 673 C 38 dxz Ryd( 3d) 0.00048 1.80465 674 C 38 dyz Ryd( 3d) 0.00102 2.03045 675 C 38 dx2y2 Ryd( 3d) 0.00055 1.91605 676 C 38 dz2 Ryd( 3d) 0.00143 1.89941 677 H 39 S Val( 1S) 0.75999 0.06394 678 H 39 S Ryd( 2S) 0.00061 0.73681 679 H 39 S Ryd( 3S) 0.00018 1.85010 680 H 39 px Ryd( 2p) 0.00009 1.79319 681 H 39 py Ryd( 2p) 0.00025 2.31979 682 H 39 pz Ryd( 2p) 0.00016 2.08529 683 H 40 S Val( 1S) 0.77040 0.05553 684 H 40 S Ryd( 2S) 0.00074 0.53342 685 H 40 S Ryd( 3S) 0.00026 2.02690 686 H 40 px Ryd( 2p) 0.00026 2.45465 687 H 40 py Ryd( 2p) 0.00015 2.00710 688 H 40 pz Ryd( 2p) 0.00008 1.71022 689 H 41 S Val( 1S) 0.74728 0.07429 690 H 41 S Ryd( 2S) 0.00068 0.77199 691 H 41 S Ryd( 3S) 0.00021 1.79886 692 H 41 px Ryd( 2p) 0.00023 2.25116 693 H 41 py Ryd( 2p) 0.00014 2.11783 694 H 41 pz Ryd( 2p) 0.00008 1.86364 695 C 42 S Cor( 1S) 1.99915 -10.01300 696 C 42 S Val( 2S) 1.10886 -0.26118 697 C 42 S Ryd( 3S) 0.00369 1.12942 698 C 42 S Ryd( 4S) 0.00001 23.52071 699 C 42 px Val( 2p) 1.18853 -0.10505 700 C 42 px Ryd( 3p) 0.00386 0.74473 701 C 42 px Ryd( 4p) 0.00012 3.05758 702 C 42 py Val( 2p) 1.15008 -0.09169 703 C 42 py Ryd( 3p) 0.00254 0.76980 704 C 42 py Ryd( 4p) 0.00015 3.16691 705 C 42 pz Val( 2p) 1.23786 -0.08711 706 C 42 pz Ryd( 3p) 0.00188 0.68520 707 C 42 pz Ryd( 4p) 0.00012 3.18642 708 C 42 dxy Ryd( 3d) 0.00192 2.13937 709 C 42 dxz Ryd( 3d) 0.00093 1.87208 710 C 42 dyz Ryd( 3d) 0.00072 2.05752 711 C 42 dx2y2 Ryd( 3d) 0.00037 1.90611 712 C 42 dz2 Ryd( 3d) 0.00118 2.12907 713 H 43 S Val( 1S) 0.78021 0.06911 714 H 43 S Ryd( 2S) 0.00232 0.50302 715 H 43 S Ryd( 3S) 0.00024 2.28927 716 H 43 px Ryd( 2p) 0.00023 2.38669 717 H 43 py Ryd( 2p) 0.00019 2.18614 718 H 43 pz Ryd( 2p) 0.00009 1.84490 719 H 44 S Val( 1S) 0.71754 0.12898 720 H 44 S Ryd( 2S) 0.00265 1.02461 721 H 44 S Ryd( 3S) 0.00024 1.89995 722 H 44 px Ryd( 2p) 0.00016 1.94125 723 H 44 py Ryd( 2p) 0.00015 1.91277 724 H 44 pz Ryd( 2p) 0.00035 2.61194 725 C 45 S Cor( 1S) 1.99923 -9.99635 726 C 45 S Val( 2S) 1.01759 -0.17365 727 C 45 S Ryd( 3S) 0.00209 1.03551 728 C 45 S Ryd( 4S) 0.00001 23.60391 729 C 45 px Val( 2p) 1.15356 -0.04266 730 C 45 px Ryd( 3p) 0.00262 0.71947 731 C 45 px Ryd( 4p) 0.00009 3.11798 732 C 45 py Val( 2p) 1.06712 -0.03878 733 C 45 py Ryd( 3p) 0.00215 0.67583 734 C 45 py Ryd( 4p) 0.00017 3.16222 735 C 45 pz Val( 2p) 1.12706 -0.03988 736 C 45 pz Ryd( 3p) 0.00243 0.68177 737 C 45 pz Ryd( 4p) 0.00013 3.11260 738 C 45 dxy Ryd( 3d) 0.00096 2.28751 739 C 45 dxz Ryd( 3d) 0.00055 2.08923 740 C 45 dyz Ryd( 3d) 0.00060 2.18561 741 C 45 dx2y2 Ryd( 3d) 0.00048 1.99541 742 C 45 dz2 Ryd( 3d) 0.00084 2.14030 743 H 46 S Val( 1S) 0.77763 0.11464 744 H 46 S Ryd( 2S) 0.00205 0.86932 745 H 46 S Ryd( 3S) 0.00028 2.00539 746 H 46 px Ryd( 2p) 0.00027 2.44292 747 H 46 py Ryd( 2p) 0.00026 2.15002 748 H 46 pz Ryd( 2p) 0.00014 1.86987 749 H 47 S Val( 1S) 0.81948 0.07827 750 H 47 S Ryd( 2S) 0.00254 0.50006 751 H 47 S Ryd( 3S) 0.00016 2.29925 752 H 47 px Ryd( 2p) 0.00016 1.95888 753 H 47 py Ryd( 2p) 0.00014 1.85647 754 H 47 pz Ryd( 2p) 0.00027 2.58012 755 C 48 S Cor( 1S) 1.99929 -9.97442 756 C 48 S Val( 2S) 1.08156 -0.18440 757 C 48 S Ryd( 3S) 0.00101 0.98044 758 C 48 S Ryd( 4S) 0.00000 23.56446 759 C 48 px Val( 2p) 1.12716 -0.03215 760 C 48 px Ryd( 3p) 0.00100 0.57863 761 C 48 px Ryd( 4p) 0.00005 3.16453 762 C 48 py Val( 2p) 1.15703 -0.03536 763 C 48 py Ryd( 3p) 0.00231 0.63802 764 C 48 py Ryd( 4p) 0.00005 3.15534 765 C 48 pz Val( 2p) 1.18528 -0.03546 766 C 48 pz Ryd( 3p) 0.00163 0.59536 767 C 48 pz Ryd( 4p) 0.00005 3.15629 768 C 48 dxy Ryd( 3d) 0.00085 2.23782 769 C 48 dxz Ryd( 3d) 0.00052 2.09004 770 C 48 dyz Ryd( 3d) 0.00082 2.18429 771 C 48 dx2y2 Ryd( 3d) 0.00045 2.01669 772 C 48 dz2 Ryd( 3d) 0.00074 2.07900 773 H 49 S Val( 1S) 0.81812 0.07963 774 H 49 S Ryd( 2S) 0.00154 0.65434 775 H 49 S Ryd( 3S) 0.00014 1.96735 776 H 49 px Ryd( 2p) 0.00030 2.45530 777 H 49 py Ryd( 2p) 0.00018 2.03167 778 H 49 pz Ryd( 2p) 0.00010 1.81261 779 H 50 S Val( 1S) 0.80125 0.09238 780 H 50 S Ryd( 2S) 0.00109 0.50004 781 H 50 S Ryd( 3S) 0.00013 2.10602 782 H 50 px Ryd( 2p) 0.00013 1.86197 783 H 50 py Ryd( 2p) 0.00027 2.40791 784 H 50 pz Ryd( 2p) 0.00017 2.04946 785 H 51 S Val( 1S) 0.78435 0.11017 786 H 51 S Ryd( 2S) 0.00167 0.67952 787 H 51 S Ryd( 3S) 0.00016 2.06220 788 H 51 px Ryd( 2p) 0.00018 1.89716 789 H 51 py Ryd( 2p) 0.00012 1.94557 790 H 51 pz Ryd( 2p) 0.00026 2.53766 WARNING: 1 low occupancy (<1.9990e) core orbital found on S 4 1 low occupancy (<1.9990e) core orbital found on S 5 1 low occupancy (<1.9990e) core orbital found on S 13 1 low occupancy (<1.9990e) core orbital found on S 14 1 low occupancy (<1.9990e) core orbital found on S 22 1 low occupancy (<1.9990e) core orbital found on S 23 1 low occupancy (<1.9990e) core orbital found on P 29 WARNING: Population inversion found on atom Na 28 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13499 1.99942 6.11335 0.02222 8.13499 O 2 -0.91671 1.99979 6.90691 0.01001 8.91671 O 3 -0.85219 1.99978 6.84162 0.01079 8.85219 S 4 2.43865 9.99825 3.34639 0.21671 13.56135 S 5 2.43126 9.99827 3.34781 0.22265 13.56874 O 6 -0.92456 1.99978 6.91510 0.00968 8.92456 O 7 -0.89957 1.99978 6.89032 0.00947 8.89957 F 8 -0.51277 1.99996 7.50848 0.00433 9.51277 F 9 -0.50830 1.99996 7.50391 0.00443 9.50830 N 10 -1.20273 1.99948 6.18739 0.01585 8.20273 O 11 -0.89819 1.99978 6.88783 0.01058 8.89819 O 12 -0.87949 1.99978 6.86913 0.01058 8.87949 S 13 2.43891 9.99827 3.34038 0.22244 13.56109 S 14 2.44103 9.99822 3.33853 0.22221 13.55897 O 15 -0.88476 1.99978 6.87443 0.01055 8.88476 O 16 -0.88454 1.99978 6.87497 0.00978 8.88454 F 17 -0.49982 1.99996 7.49536 0.00451 9.49982 F 18 -0.50386 1.99996 7.49946 0.00444 9.50386 N 19 -1.14280 1.99943 6.12129 0.02209 8.14280 O 20 -0.89271 1.99979 6.88264 0.01029 8.89271 O 21 -0.86288 1.99979 6.85238 0.01071 8.86288 S 22 2.43715 9.99823 3.34414 0.22047 13.56285 S 23 2.43322 9.99824 3.34664 0.22190 13.56678 O 24 -0.92582 1.99978 6.91645 0.00958 8.92582 O 25 -0.90999 1.99978 6.90091 0.00930 8.90999 F 26 -0.50828 1.99996 7.50396 0.00436 9.50828 F 27 -0.51030 1.99996 7.50596 0.00437 9.51030 Na 28 0.69129 9.99704 0.30317 0.00850 10.30871 P 29 1.55677 9.99802 3.40149 0.04373 13.44323 C 30 -0.91964 1.99919 4.90776 0.01270 6.91964 H 31 0.22569 0.00000 0.77281 0.00150 0.77431 H 32 0.28888 0.00000 0.70848 0.00264 0.71112 H 33 0.26087 0.00000 0.73656 0.00257 0.73913 C 34 -0.93195 1.99919 4.91819 0.01458 6.93195 H 35 0.27111 0.00000 0.72471 0.00417 0.72889 H 36 0.26788 0.00000 0.72992 0.00221 0.73212 H 37 0.27202 0.00000 0.72549 0.00250 0.72798 C 38 -0.90874 1.99924 4.89806 0.01144 6.90874 H 39 0.23872 0.00000 0.75999 0.00129 0.76128 H 40 0.22811 0.00000 0.77040 0.00149 0.77189 H 41 0.25138 0.00000 0.74728 0.00134 0.74862 C 42 -0.70197 1.99915 4.68532 0.01750 6.70197 H 43 0.21673 0.00000 0.78021 0.00306 0.78327 H 44 0.27891 0.00000 0.71754 0.00356 0.72109 C 45 -0.37767 1.99923 4.36533 0.01311 6.37767 H 46 0.21936 0.00000 0.77763 0.00301 0.78064 H 47 0.17725 0.00000 0.81948 0.00328 0.82275 C 48 -0.55979 1.99929 4.55103 0.00947 6.55979 H 49 0.17962 0.00000 0.81812 0.00225 0.82038 H 50 0.19696 0.00000 0.80125 0.00179 0.80304 H 51 0.21327 0.00000 0.78435 0.00238 0.78673 ======================================================================= * Total * -1.00000 133.97530 210.32031 1.70438 346.00000 Natural Population -------------------------------------------------------- Core 133.97530 ( 99.9816% of 134) Valence 210.32031 ( 99.2077% of 212) Natural Minimal Basis 344.29562 ( 99.5074% of 346) Natural Rydberg Basis 1.70438 ( 0.4926% of 346) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 4.51)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.83)2p( 5.08)3d( 0.01) O 3 [core]2S( 1.82)2p( 5.02)3d( 0.01) S 4 [core]3S( 0.97)3p( 2.38)3d( 0.17)4p( 0.04) S 5 [core]3S( 0.97)3p( 2.38)3d( 0.18)4p( 0.04) O 6 [core]2S( 1.80)2p( 5.11) O 7 [core]2S( 1.80)2p( 5.09) F 8 [core]2S( 1.94)2p( 5.57) F 9 [core]2S( 1.94)2p( 5.57) N 10 [core]2S( 1.62)2p( 4.57)3p( 0.01)3d( 0.01) O 11 [core]2S( 1.82)2p( 5.06)3d( 0.01) O 12 [core]2S( 1.82)2p( 5.05)3d( 0.01) S 13 [core]3S( 0.97)3p( 2.37)3d( 0.18)4p( 0.04) S 14 [core]3S( 0.97)3p( 2.37)3d( 0.18)4p( 0.04) O 15 [core]2S( 1.80)2p( 5.07) O 16 [core]2S( 1.80)2p( 5.07) F 17 [core]2S( 1.93)2p( 5.56) F 18 [core]2S( 1.94)2p( 5.56) N 19 [core]2S( 1.60)2p( 4.52)3p( 0.01)3d( 0.01) O 20 [core]2S( 1.82)2p( 5.06)3d( 0.01) O 21 [core]2S( 1.82)2p( 5.03)3d( 0.01) S 22 [core]3S( 0.97)3p( 2.38)3d( 0.17)4p( 0.04) S 23 [core]3S( 0.97)3p( 2.38)3d( 0.17)4p( 0.04) O 24 [core]2S( 1.80)2p( 5.11) O 25 [core]2S( 1.80)2p( 5.10) F 26 [core]2S( 1.94)2p( 5.57) F 27 [core]2S( 1.94)2p( 5.57) Na 28 [core]3S( 0.09)3p( 0.13)4p( 0.08) P 29 [core]3S( 1.02)3p( 2.39)3d( 0.04) C 30 [core]2S( 1.18)2p( 3.73)3p( 0.01) H 31 1S( 0.77) H 32 1S( 0.71) H 33 1S( 0.74) C 34 [core]2S( 1.18)2p( 3.74)3p( 0.01) H 35 1S( 0.72) H 36 1S( 0.73) H 37 1S( 0.73) C 38 [core]2S( 1.18)2p( 3.71) H 39 1S( 0.76) H 40 1S( 0.77) H 41 1S( 0.75) C 42 [core]2S( 1.11)2p( 3.58)3p( 0.01)3d( 0.01) H 43 1S( 0.78) H 44 1S( 0.72) C 45 [core]2S( 1.02)2p( 3.35)3p( 0.01) H 46 1S( 0.78) H 47 1S( 0.82) C 48 [core]2S( 1.08)2p( 3.47) H 49 1S( 0.82) H 50 1S( 0.80) H 51 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 336.47826 9.52174 67 68 0 38 37 43 0.14 2(2) 1.90 336.47826 9.52174 67 68 0 38 37 43 0.14 3(1) 1.80 337.51661 8.48339 67 56 0 50 5 34 0.60 4(2) 1.80 337.61342 8.38658 67 56 0 50 5 34 0.34 5(3) 1.80 337.69953 8.30047 67 56 0 50 5 34 0.33 6(4) 1.80 337.75836 8.24164 67 56 0 50 5 34 0.31 7(5) 1.80 337.79542 8.20458 67 57 0 49 4 35 0.30 8(6) 1.80 337.78206 8.21794 67 57 0 49 4 35 0.34 9(7) 1.80 337.79542 8.20458 67 57 0 49 4 35 0.30 10(1) 1.70 338.20970 7.79030 67 46 0 60 0 24 0.39 11(2) 1.70 338.20970 7.79030 67 46 0 60 0 24 0.39 12(1) 1.60 338.20970 7.79030 67 46 0 60 0 24 0.39 13(2) 1.60 338.20970 7.79030 67 46 0 60 0 24 0.39 14(1) 1.50 335.93053 10.06947 67 40 0 66 0 24 0.60 15(2) 1.50 335.93053 10.06947 67 40 0 66 0 24 0.60 16(1) 1.70 338.20970 7.79030 67 46 0 60 0 24 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on S 4 1 low occupancy (<1.9990e) core orbital found on S 5 1 low occupancy (<1.9990e) core orbital found on S 13 1 low occupancy (<1.9990e) core orbital found on S 14 1 low occupancy (<1.9990e) core orbital found on S 22 1 low occupancy (<1.9990e) core orbital found on S 23 1 low occupancy (<1.9990e) core orbital found on P 29 -------------------------------------------------------- Core 133.97533 ( 99.982% of 134) Valence Lewis 204.23437 ( 96.337% of 212) ================== ============================ Total Lewis 338.20970 ( 97.748% of 346) ----------------------------------------------------- Valence non-Lewis 5.98304 ( 1.729% of 346) Rydberg non-Lewis 1.80726 ( 0.522% of 346) ================== ============================ Total non-Lewis 7.79030 ( 2.252% of 346) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97323) BD ( 1) N 1 - S 4 ( 59.74%) 0.7729* N 1 s( 25.29%)p 2.94( 74.44%)d 0.01( 0.27%) 0.0003 -0.5029 -0.0041 0.0007 0.8273 0.0211 0.0001 0.0484 -0.0044 -0.0001 -0.2388 0.0095 0.0020 -0.0092 0.0326 0.0055 -0.0381 0.0091 ( 40.26%) 0.6345* S 4 s( 28.01%)p 2.51( 70.27%)d 0.06( 1.72%) 0.0000 0.0000 -0.5291 0.0090 0.0068 -0.0001 -0.0002 -0.8349 -0.0287 0.0094 0.0011 -0.0001 -0.0194 -0.0142 -0.0027 0.0003 0.0000 0.0594 0.0259 0.0019 -0.0008 -0.0159 0.0025 -0.0022 -0.1125 0.0651 2. (1.96773) BD ( 1) N 1 - S 5 ( 60.64%) 0.7787* N 1 s( 24.18%)p 3.12( 75.56%)d 0.01( 0.25%) -0.0003 0.4918 0.0012 -0.0007 0.5054 0.0224 0.0011 -0.1445 0.0016 0.0003 0.6919 0.0018 -0.0024 -0.0078 0.0297 -0.0173 0.0090 0.0350 ( 39.36%) 0.6274* S 5 s( 26.01%)p 2.77( 72.12%)d 0.07( 1.87%) 0.0000 0.0000 0.5097 0.0176 -0.0078 0.0001 -0.0002 -0.6186 -0.0076 0.0101 0.0002 0.0001 0.1233 0.0152 0.0038 -0.0005 -0.0002 -0.5670 -0.0375 0.0035 0.0012 -0.0355 0.1113 -0.0268 0.0652 0.0093 3. (1.98413) BD ( 1) O 2 - S 4 ( 64.59%) 0.8037* O 2 s( 24.05%)p 3.15( 75.80%)d 0.01( 0.14%) 0.0000 0.4896 0.0286 -0.0002 0.4225 -0.0091 0.0002 -0.0446 0.0012 -0.0004 0.7597 -0.0189 0.0010 -0.0020 0.0273 -0.0035 0.0071 0.0245 ( 35.41%) 0.5951* S 4 s( 29.18%)p 2.37( 69.12%)d 0.06( 1.70%) 0.0000 -0.0003 0.5397 0.0226 0.0045 0.0001 -0.0001 -0.3917 -0.0307 0.0037 -0.0003 0.0000 0.0266 0.0083 0.0015 0.0000 0.0000 -0.7298 -0.0571 0.0099 0.0002 -0.0119 0.0928 -0.0225 0.0277 0.0837 4. (1.98532) BD ( 1) O 3 - S 5 ( 64.00%) 0.8000* O 3 s( 23.84%)p 3.19( 76.01%)d 0.01( 0.15%) 0.0000 -0.4873 -0.0314 0.0002 0.7975 -0.0163 0.0011 0.0684 -0.0025 0.0002 -0.3450 0.0101 -0.0004 -0.0053 0.0242 0.0018 -0.0280 0.0107 ( 36.00%) 0.6000* S 5 s( 30.41%)p 2.24( 68.01%)d 0.05( 1.58%) 0.0000 0.0003 -0.5507 0.0280 -0.0055 -0.0001 -0.0001 -0.7535 -0.0708 0.0095 -0.0003 0.0000 -0.0490 -0.0081 -0.0019 0.0001 -0.0001 0.3225 0.0262 -0.0092 0.0000 -0.0296 0.0755 0.0122 -0.0903 0.0307 5. (1.98398) BD ( 1) S 4 - O 6 ( 34.81%) 0.5900* S 4 s( 27.91%)p 2.52( 70.25%)d 0.07( 1.84%) 0.0000 -0.0002 0.5281 0.0143 0.0025 0.0000 -0.0001 -0.2746 -0.0234 -0.0019 0.0005 0.0000 -0.6017 -0.0395 0.0040 0.0009 0.0000 0.5109 0.0441 -0.0005 -0.0008 0.0475 -0.0492 -0.1063 -0.0421 0.0248 ( 65.19%) 0.8074* O 6 s( 24.15%)p 3.14( 75.72%)d 0.01( 0.13%) 0.0000 0.4906 0.0272 -0.0001 0.2815 -0.0060 0.0004 0.6136 -0.0126 0.0022 -0.5487 0.0125 -0.0018 0.0148 -0.0134 -0.0277 -0.0116 0.0042 6. (1.98102) BD ( 1) S 4 - F 8 ( 25.25%) 0.5025* S 4 s( 14.97%)p 5.50( 82.32%)d 0.18( 2.70%) 0.0000 -0.0004 0.3852 -0.0365 0.0055 -0.0002 -0.0001 -0.2217 0.0000 0.0010 0.0000 0.0001 0.7746 0.0206 -0.0171 0.0004 0.0000 0.4158 0.0167 -0.0107 0.0004 -0.0505 -0.0302 0.1157 -0.0956 -0.0322 ( 74.75%) 0.8646* F 8 s( 14.11%)p 6.08( 85.81%)d 0.01( 0.08%) 0.0000 0.3755 0.0091 0.0001 0.2209 -0.0002 -0.0006 -0.7913 0.0055 0.0027 -0.4280 0.0031 0.0015 -0.0100 -0.0054 0.0196 -0.0165 -0.0050 7. (1.98444) BD ( 1) S 5 - O 7 ( 35.04%) 0.5919* S 5 s( 28.50%)p 2.44( 69.69%)d 0.06( 1.81%) 0.0000 -0.0003 0.5336 -0.0161 0.0020 0.0000 0.0000 -0.1413 -0.0087 0.0036 0.0000 0.0000 -0.6703 -0.0500 0.0017 0.0010 0.0001 0.4722 0.0447 0.0025 -0.0006 0.0456 -0.0329 -0.1059 -0.0605 0.0077 ( 64.96%) 0.8060* O 7 s( 23.98%)p 3.17( 75.89%)d 0.01( 0.14%) 0.0000 0.4888 0.0287 -0.0001 0.1642 -0.0041 0.0009 0.6917 -0.0140 0.0015 -0.5032 0.0113 -0.0008 0.0083 -0.0065 -0.0297 -0.0191 0.0013 8. (1.98064) BD ( 1) S 5 - F 9 ( 25.40%) 0.5040* S 5 s( 15.15%)p 5.42( 82.17%)d 0.18( 2.68%) 0.0000 -0.0004 0.3875 0.0359 0.0054 -0.0002 0.0001 -0.0724 -0.0105 0.0088 -0.0006 0.0001 0.7049 0.0251 -0.0192 0.0004 0.0001 0.5637 0.0209 -0.0137 0.0004 -0.0337 -0.0175 0.1343 -0.0856 0.0072 ( 74.60%) 0.8637* F 9 s( 14.01%)p 6.13( 85.91%)d 0.01( 0.08%) 0.0000 0.3742 0.0078 0.0001 0.1085 -0.0021 -0.0005 -0.7259 0.0050 0.0024 -0.5660 0.0029 0.0017 -0.0042 -0.0033 0.0240 -0.0149 0.0018 9. (1.97083) BD ( 1) N 10 - S 13 ( 60.58%) 0.7783* N 10 s( 24.28%)p 3.11( 75.62%)d 0.00( 0.11%) -0.0003 0.4927 0.0046 -0.0005 0.3173 -0.0039 -0.0010 -0.8049 -0.0238 -0.0011 -0.0833 -0.0116 -0.0028 -0.0257 0.0043 -0.0019 -0.0122 -0.0149 ( 39.42%) 0.6279* S 13 s( 26.47%)p 2.70( 71.57%)d 0.07( 1.96%) 0.0000 0.0001 0.5142 -0.0181 -0.0082 0.0001 -0.0001 -0.2045 -0.0297 -0.0019 0.0004 0.0002 0.7893 0.0242 -0.0048 -0.0006 0.0001 0.2221 0.0025 -0.0029 0.0002 -0.0530 -0.0181 0.0729 -0.0948 -0.0463 10. (1.97087) BD ( 1) N 10 - S 14 ( 60.84%) 0.7800* N 10 s( 24.69%)p 3.05( 75.21%)d 0.00( 0.10%) -0.0003 0.4968 0.0063 -0.0005 0.4349 -0.0067 -0.0003 0.4094 0.0224 0.0027 0.6282 0.0103 -0.0003 0.0082 0.0270 0.0105 0.0083 0.0076 ( 39.16%) 0.6258* S 14 s( 26.33%)p 2.72( 71.75%)d 0.07( 1.92%) 0.0000 0.0000 0.5128 -0.0162 -0.0075 0.0001 -0.0002 -0.3253 -0.0340 -0.0019 0.0006 -0.0002 -0.5240 -0.0091 0.0057 0.0000 -0.0001 -0.5791 -0.0220 0.0058 0.0004 0.0650 0.0593 0.0998 -0.0352 0.0165 11. (1.98471) BD ( 1) O 11 - S 13 ( 64.50%) 0.8031* O 11 s( 24.16%)p 3.13( 75.69%)d 0.01( 0.15%) 0.0000 0.4907 0.0296 -0.0002 0.5471 -0.0128 0.0012 0.3201 -0.0053 0.0009 0.5957 -0.0124 0.0012 0.0164 0.0282 0.0170 0.0079 0.0073 ( 35.50%) 0.5958* S 13 s( 29.48%)p 2.34( 68.88%)d 0.06( 1.63%) 0.0000 -0.0003 0.5424 0.0254 0.0055 0.0001 0.0000 -0.5036 -0.0420 0.0059 0.0005 -0.0001 -0.3166 -0.0333 -0.0024 0.0004 0.0000 -0.5745 -0.0437 0.0108 0.0002 0.0556 0.0968 0.0535 0.0297 0.0120 12. (1.98460) BD ( 1) O 12 - S 14 ( 64.32%) 0.8020* O 12 s( 23.87%)p 3.18( 75.99%)d 0.01( 0.15%) 0.0000 -0.4876 -0.0300 0.0002 -0.2914 0.0086 -0.0004 0.8150 -0.0192 0.0010 -0.1015 0.0052 0.0005 0.0207 -0.0018 0.0062 0.0257 0.0183 ( 35.68%) 0.5973* S 14 s( 29.71%)p 2.31( 68.64%)d 0.06( 1.65%) 0.0000 0.0003 -0.5445 -0.0225 -0.0051 -0.0001 0.0000 0.2500 0.0229 -0.0020 -0.0002 -0.0001 -0.7813 -0.0659 0.0083 0.0005 -0.0001 0.0919 -0.0001 -0.0067 0.0000 0.0788 -0.0105 0.0146 0.0787 0.0618 13. (1.98448) BD ( 1) S 13 - O 15 ( 35.17%) 0.5930* S 13 s( 28.81%)p 2.41( 69.41%)d 0.06( 1.78%) 0.0000 -0.0002 0.5365 0.0172 0.0023 0.0000 0.0000 0.8102 0.0649 -0.0016 -0.0013 -0.0001 -0.0831 -0.0131 -0.0076 0.0004 0.0000 -0.1620 -0.0094 0.0030 0.0003 -0.0193 -0.0255 0.0007 0.1115 -0.0661 ( 64.83%) 0.8052* O 15 s( 23.91%)p 3.18( 75.96%)d 0.01( 0.14%) 0.0000 0.4881 0.0289 -0.0001 -0.8542 0.0187 -0.0025 0.0585 -0.0007 -0.0001 0.1616 -0.0022 0.0003 -0.0065 -0.0111 0.0009 0.0304 -0.0165 14. (1.98097) BD ( 1) S 13 - F 17 ( 25.59%) 0.5059* S 13 s( 15.30%)p 5.36( 82.05%)d 0.17( 2.65%) 0.0000 -0.0004 0.3898 -0.0315 0.0061 -0.0002 0.0000 -0.1459 -0.0025 0.0017 0.0003 -0.0001 -0.4897 -0.0112 0.0057 0.0002 0.0000 0.7471 0.0263 -0.0212 0.0005 0.0212 -0.0428 -0.1166 -0.0343 0.0971 ( 74.41%) 0.8626* F 17 s( 14.45%)p 5.91( 85.46%)d 0.01( 0.09%) 0.0000 0.3800 0.0083 0.0000 0.1542 -0.0014 -0.0006 0.4714 -0.0019 -0.0014 -0.7801 0.0064 0.0029 0.0044 -0.0070 -0.0220 -0.0062 0.0164 15. (1.98443) BD ( 1) S 14 - O 16 ( 35.25%) 0.5938* S 14 s( 28.67%)p 2.43( 69.54%)d 0.06( 1.79%) 0.0000 -0.0003 0.5352 0.0155 0.0025 0.0000 0.0000 0.8210 0.0639 -0.0021 -0.0014 0.0000 -0.0976 -0.0102 0.0036 -0.0002 0.0000 0.0852 0.0171 0.0060 -0.0003 -0.0471 0.0299 -0.0055 0.1047 -0.0615 ( 64.75%) 0.8046* O 16 s( 23.78%)p 3.20( 76.08%)d 0.01( 0.14%) 0.0000 0.4868 0.0285 -0.0002 -0.8552 0.0190 -0.0017 0.1421 -0.0045 0.0005 -0.0945 0.0022 0.0002 -0.0093 0.0084 -0.0014 0.0301 -0.0174 16. (1.98121) BD ( 1) S 14 - F 18 ( 25.50%) 0.5050* S 14 s( 15.33%)p 5.35( 81.99%)d 0.17( 2.67%) 0.0000 -0.0005 0.3904 -0.0293 0.0054 -0.0002 0.0000 -0.3565 -0.0076 0.0099 -0.0001 0.0000 -0.2793 -0.0143 0.0118 -0.0005 0.0001 0.7832 0.0239 -0.0179 0.0004 0.0473 -0.0961 -0.0797 0.0061 0.0943 ( 74.50%) 0.8631* F 18 s( 14.30%)p 5.99( 85.61%)d 0.01( 0.08%) 0.0000 0.3781 0.0079 0.0000 0.3746 -0.0031 -0.0014 0.3058 -0.0034 -0.0013 -0.7889 0.0046 0.0025 0.0066 -0.0173 -0.0141 0.0013 0.0174 17. (1.97215) BD ( 1) N 19 - S 22 ( 60.09%) 0.7752* N 19 s( 25.30%)p 2.94( 74.44%)d 0.01( 0.26%) -0.0003 0.5030 0.0031 -0.0007 -0.0957 -0.0108 -0.0017 0.7417 0.0065 -0.0012 -0.4297 -0.0194 -0.0007 0.0007 0.0042 -0.0307 -0.0380 -0.0151 ( 39.91%) 0.6318* S 22 s( 27.35%)p 2.59( 70.89%)d 0.06( 1.76%) 0.0000 0.0000 0.5228 -0.0132 -0.0077 0.0001 0.0001 0.2181 -0.0023 -0.0031 0.0001 -0.0002 -0.6332 -0.0423 0.0022 0.0015 0.0001 0.5085 0.0028 -0.0083 -0.0004 -0.0561 0.0433 -0.1010 -0.0483 0.0022 18. (1.96949) BD ( 1) N 19 - S 23 ( 60.47%) 0.7776* N 19 s( 24.78%)p 3.03( 74.97%)d 0.01( 0.26%) -0.0003 0.4978 0.0020 -0.0007 0.5911 0.0097 -0.0011 0.1020 -0.0149 -0.0022 0.6239 0.0141 0.0001 0.0189 0.0415 0.0151 0.0133 0.0085 ( 39.53%) 0.6288* S 23 s( 26.49%)p 2.71( 71.68%)d 0.07( 1.83%) 0.0000 0.0000 0.5144 0.0153 -0.0076 0.0001 -0.0001 -0.5379 -0.0226 0.0072 0.0008 0.0000 0.0667 -0.0217 -0.0068 0.0007 -0.0002 -0.6489 -0.0273 0.0041 0.0010 -0.0152 0.1092 -0.0230 0.0380 0.0645 19. (1.98454) BD ( 1) O 20 - S 22 ( 64.38%) 0.8023* O 20 s( 24.02%)p 3.16( 75.84%)d 0.01( 0.15%) 0.0000 0.4892 0.0297 -0.0002 0.7101 -0.0162 0.0008 0.1547 -0.0054 0.0005 0.4794 -0.0101 0.0009 0.0098 0.0299 0.0071 0.0208 -0.0009 ( 35.62%) 0.5969* S 22 s( 29.62%)p 2.32( 68.72%)d 0.06( 1.65%) 0.0000 -0.0003 0.5437 0.0246 0.0055 0.0001 0.0000 -0.6795 -0.0543 0.0101 0.0000 0.0001 -0.1476 -0.0130 0.0041 0.0001 -0.0001 -0.4456 -0.0433 0.0017 0.0000 0.0371 0.1044 0.0256 0.0600 0.0026 20. (1.98528) BD ( 1) O 21 - S 23 ( 64.08%) 0.8005* O 21 s( 23.88%)p 3.18( 75.97%)d 0.01( 0.15%) 0.0000 0.4876 0.0311 -0.0002 -0.0049 -0.0015 -0.0001 0.7899 -0.0185 0.0011 -0.3680 0.0060 -0.0004 -0.0010 0.0001 -0.0258 -0.0275 -0.0093 ( 35.92%) 0.5993* S 23 s( 30.22%)p 2.26( 68.19%)d 0.05( 1.59%) 0.0000 -0.0004 0.5490 -0.0281 0.0054 0.0001 0.0001 -0.0027 0.0050 0.0050 0.0000 0.0000 -0.7410 -0.0685 0.0112 -0.0002 0.0001 0.3562 0.0323 -0.0044 0.0002 -0.0081 0.0077 -0.0759 -0.0925 -0.0382 21. (1.98410) BD ( 1) S 22 - O 24 ( 34.87%) 0.5905* S 22 s( 27.90%)p 2.52( 70.26%)d 0.07( 1.84%) 0.0000 -0.0003 0.5280 0.0133 0.0019 0.0000 0.0000 0.0000 0.0064 0.0018 0.0000 0.0001 0.7374 0.0612 0.0012 -0.0011 0.0000 0.3929 0.0246 -0.0060 -0.0002 0.0186 0.0088 0.0973 -0.0897 -0.0214 ( 65.13%) 0.8070* O 24 s( 23.96%)p 3.17( 75.91%)d 0.01( 0.13%) 0.0000 0.4887 0.0278 -0.0002 -0.0206 0.0012 -0.0001 -0.7689 0.0166 -0.0017 -0.4089 0.0090 -0.0016 0.0019 0.0008 0.0253 -0.0250 -0.0075 22. (1.98126) BD ( 1) S 22 - F 26 ( 25.40%) 0.5039* S 22 s( 15.18%)p 5.41( 82.15%)d 0.18( 2.67%) 0.0000 -0.0004 0.3882 -0.0326 0.0062 -0.0002 0.0000 0.6750 0.0278 -0.0213 0.0010 0.0000 0.0565 0.0013 0.0020 -0.0002 -0.0001 -0.6009 -0.0138 0.0110 -0.0003 0.0052 -0.1406 -0.0118 0.0807 0.0170 ( 74.60%) 0.8637* F 26 s( 14.22%)p 6.03( 85.70%)d 0.01( 0.08%) 0.0000 0.3770 0.0083 0.0000 -0.7009 0.0052 0.0024 -0.0525 -0.0006 0.0002 0.6024 -0.0031 -0.0020 0.0022 -0.0245 -0.0020 0.0142 0.0040 23. (1.98443) BD ( 1) S 23 - O 25 ( 34.95%) 0.5912* S 23 s( 28.29%)p 2.47( 69.89%)d 0.06( 1.82%) 0.0000 -0.0003 0.5317 -0.0150 0.0020 0.0000 0.0001 -0.0622 0.0030 0.0051 0.0000 0.0000 0.6435 0.0511 -0.0019 -0.0008 0.0001 0.5259 0.0429 0.0018 -0.0009 -0.0080 -0.0040 0.1097 -0.0778 -0.0049 ( 65.05%) 0.8066* O 25 s( 24.03%)p 3.16( 75.83%)d 0.01( 0.13%) 0.0000 0.4894 0.0281 -0.0002 0.0528 -0.0005 0.0006 -0.6818 0.0150 -0.0018 -0.5389 0.0110 -0.0007 -0.0016 -0.0017 0.0311 -0.0190 0.0035 24. (1.98073) BD ( 1) S 23 - F 27 ( 25.34%) 0.5034* S 23 s( 15.07%)p 5.46( 82.25%)d 0.18( 2.68%) 0.0000 0.0004 -0.3864 -0.0371 -0.0054 0.0002 -0.0001 -0.8186 -0.0274 0.0198 -0.0005 0.0000 -0.0858 -0.0091 0.0066 -0.0005 0.0000 0.3783 0.0184 -0.0148 0.0006 -0.0290 0.1128 0.0150 -0.1112 0.0254 ( 74.66%) 0.8641* F 27 s( 14.00%)p 6.14( 85.92%)d 0.01( 0.08%) 0.0000 -0.3741 -0.0079 -0.0001 0.8231 -0.0044 -0.0026 0.1037 -0.0010 -0.0004 -0.4135 0.0039 0.0015 -0.0048 0.0194 0.0025 -0.0194 0.0060 25. (1.98321) BD ( 1) P 29 - C 30 ( 42.48%) 0.6518* P 29 s( 25.43%)p 2.91( 73.95%)d 0.02( 0.61%) 0.0000 0.0003 0.5043 0.0034 -0.0004 0.0000 0.0000 0.1155 0.0012 0.0000 -0.0001 -0.0001 0.6964 0.0016 -0.0041 0.0002 -0.0001 0.4911 0.0004 -0.0017 -0.0005 0.0101 0.0077 0.0618 -0.0464 -0.0021 ( 57.52%) 0.7584* C 30 s( 24.54%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0002 0.4951 -0.0188 -0.0007 -0.0853 -0.0011 0.0021 -0.7106 -0.0104 0.0088 -0.4904 -0.0052 0.0069 0.0063 0.0043 0.0319 -0.0212 -0.0009 26. (1.98404) BD ( 1) P 29 - C 34 ( 43.52%) 0.6597* P 29 s( 26.97%)p 2.69( 72.45%)d 0.02( 0.58%) 0.0000 0.0003 0.5193 0.0006 -0.0002 0.0000 -0.0002 0.7164 0.0011 0.0032 -0.0007 0.0001 -0.4569 0.0028 0.0015 0.0001 0.0000 -0.0511 -0.0016 0.0016 -0.0005 -0.0602 -0.0109 0.0074 0.0261 -0.0366 ( 56.48%) 0.7515* C 34 s( 24.05%)p 3.15( 75.80%)d 0.01( 0.16%) 0.0002 0.4901 -0.0162 -0.0007 -0.7322 0.0062 0.0090 0.4641 -0.0045 -0.0059 0.0794 -0.0022 0.0001 -0.0309 -0.0055 0.0032 0.0143 -0.0198 27. (1.98388) BD ( 1) P 29 - C 38 ( 40.04%) 0.6328* P 29 s( 22.39%)p 3.43( 76.89%)d 0.03( 0.72%) 0.0000 0.0004 0.4732 0.0006 0.0007 0.0000 0.0000 -0.2277 0.0030 0.0030 -0.0002 -0.0001 0.2655 0.0071 -0.0001 -0.0001 0.0001 -0.8040 -0.0092 0.0053 0.0002 -0.0110 0.0360 -0.0408 -0.0018 0.0639 ( 59.96%) 0.7743* C 38 s( 26.08%)p 2.83( 73.78%)d 0.01( 0.14%) 0.0002 0.5103 -0.0207 -0.0006 0.2005 0.0035 -0.0019 -0.2658 -0.0076 0.0027 0.7915 0.0185 -0.0082 -0.0046 0.0143 -0.0182 -0.0011 0.0285 28. (1.97564) BD ( 1) P 29 - C 42 ( 41.78%) 0.6463* P 29 s( 25.19%)p 2.94( 74.18%)d 0.02( 0.62%) 0.0000 0.0006 0.5019 -0.0028 0.0002 0.0000 0.0001 -0.6431 0.0031 -0.0001 0.0004 0.0001 -0.4771 0.0087 0.0036 0.0006 0.0000 0.3170 0.0070 0.0028 -0.0005 0.0569 -0.0357 -0.0264 0.0213 -0.0241 ( 58.22%) 0.7630* C 42 s( 22.44%)p 3.45( 77.42%)d 0.01( 0.15%) 0.0001 0.4733 -0.0204 -0.0008 0.6560 -0.0184 -0.0078 0.4685 -0.0056 -0.0059 -0.3515 0.0150 0.0026 0.0269 -0.0188 -0.0141 0.0084 -0.0108 29. (1.98366) BD ( 1) C 30 - H 31 ( 61.21%) 0.7824* C 30 s( 23.66%)p 3.22( 76.28%)d 0.00( 0.06%) 0.0001 -0.4863 -0.0095 0.0000 0.7813 -0.0021 0.0016 -0.3835 0.0138 -0.0033 -0.0705 0.0109 -0.0021 0.0120 -0.0019 -0.0008 -0.0177 0.0132 ( 38.79%) 0.6228* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0003 -0.0157 0.0100 0.0041 30. (1.98357) BD ( 1) C 30 - H 32 ( 64.67%) 0.8042* C 30 s( 26.55%)p 2.76( 73.40%)d 0.00( 0.06%) 0.0000 0.5152 0.0055 0.0003 0.2865 0.0000 0.0009 -0.2131 -0.0157 0.0016 0.7786 -0.0037 0.0044 -0.0063 0.0115 -0.0135 -0.0028 0.0141 ( 35.33%) 0.5944* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0000 -0.0063 0.0020 -0.0187 31. (1.98489) BD ( 1) C 30 - H 33 ( 63.12%) 0.7945* C 30 s( 25.20%)p 2.97( 74.74%)d 0.00( 0.06%) 0.0000 0.5019 0.0074 0.0001 0.5472 -0.0046 0.0007 0.5483 -0.0096 0.0049 -0.3836 -0.0100 0.0002 0.0132 -0.0169 -0.0111 0.0023 -0.0006 ( 36.88%) 0.6073* H 33 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0002 -0.0143 -0.0121 0.0075 32. (1.98064) BD ( 1) C 34 - H 35 ( 63.74%) 0.7984* C 34 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.06%) 0.0000 0.5106 0.0077 0.0001 0.3771 0.0127 0.0001 -0.0748 -0.0063 -0.0006 0.7685 -0.0064 0.0002 -0.0026 0.0108 0.0023 0.0025 0.0216 ( 36.26%) 0.6022* H 35 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0018 -0.0121 0.0000 -0.0121 33. (1.98101) BD ( 1) C 34 - H 36 ( 63.38%) 0.7961* C 34 s( 25.27%)p 2.96( 74.67%)d 0.00( 0.06%) 0.0001 -0.5026 -0.0068 -0.0001 0.1929 -0.0180 -0.0001 0.7807 0.0111 0.0039 0.3155 0.0007 0.0020 -0.0132 -0.0059 -0.0134 0.0093 0.0093 ( 36.62%) 0.6051* H 36 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0003 0.0026 -0.0184 -0.0059 34. (1.98117) BD ( 1) C 34 - H 37 ( 63.61%) 0.7976* C 34 s( 24.55%)p 3.07( 75.39%)d 0.00( 0.06%) 0.0000 0.4954 0.0050 0.0002 0.5316 0.0129 0.0044 0.4103 -0.0088 0.0003 -0.5502 -0.0006 -0.0032 0.0104 -0.0127 -0.0174 -0.0039 0.0007 ( 36.39%) 0.6032* H 37 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0005 -0.0154 -0.0082 0.0092 35. (1.98785) BD ( 1) C 38 - H 39 ( 61.89%) 0.7867* C 38 s( 24.66%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 -0.4965 -0.0094 -0.0002 0.0833 -0.0024 0.0007 0.6832 0.0019 0.0013 0.5282 -0.0141 0.0032 -0.0021 -0.0020 -0.0175 0.0160 0.0023 ( 38.11%) 0.6173* H 39 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0004 -0.0004 -0.0011 -0.0150 -0.0119 36. (1.98898) BD ( 1) C 38 - H 40 ( 61.39%) 0.7835* C 38 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) 0.0000 -0.4955 -0.0108 -0.0001 0.7493 -0.0067 0.0024 -0.4379 0.0063 -0.0018 -0.0178 -0.0119 0.0019 0.0177 0.0050 -0.0028 -0.0111 0.0100 ( 38.61%) 0.6214* H 40 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0003 -0.0164 0.0101 0.0002 37. (1.98735) BD ( 1) C 38 - H 41 ( 62.52%) 0.7907* C 38 s( 24.66%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 0.4965 0.0076 0.0002 0.6249 0.0017 0.0006 0.5196 -0.0039 0.0020 -0.3037 0.0124 -0.0024 0.0190 -0.0071 -0.0061 0.0062 -0.0096 ( 37.48%) 0.6122* H 41 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0003 -0.0149 -0.0109 0.0053 38. (1.97766) BD ( 1) C 42 - H 43 ( 61.00%) 0.7810* C 42 s( 22.32%)p 3.48( 77.61%)d 0.00( 0.08%) 0.0001 -0.4724 -0.0036 0.0004 0.6962 0.0073 0.0004 -0.5370 0.0000 -0.0007 -0.0519 -0.0145 0.0006 0.0232 0.0014 0.0010 0.0015 0.0157 ( 39.00%) 0.6245* H 43 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0028 -0.0006 -0.0140 0.0072 0.0031 39. (1.97438) BD ( 1) C 42 - H 44 ( 64.20%) 0.8012* C 42 s( 24.50%)p 3.08( 75.44%)d 0.00( 0.07%) 0.0000 0.4949 0.0003 -0.0001 0.2303 -0.0095 -0.0008 -0.2148 0.0040 -0.0019 0.8093 0.0044 0.0061 -0.0019 0.0162 -0.0069 0.0054 0.0180 ( 35.80%) 0.5984* H 44 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0030 0.0002 -0.0064 0.0053 -0.0196 40. (1.98235) BD ( 1) C 42 - C 45 ( 51.98%) 0.7210* C 42 s( 30.76%)p 2.25( 69.21%)d 0.00( 0.03%) 0.0002 0.5541 0.0234 0.0012 -0.1730 -0.0096 -0.0012 -0.6665 -0.0110 -0.0032 -0.4665 -0.0042 -0.0016 0.0048 -0.0011 0.0154 -0.0071 0.0025 ( 48.02%) 0.6930* C 45 s( 27.44%)p 2.64( 72.52%)d 0.00( 0.04%) 0.0003 0.5236 0.0171 0.0001 0.2048 -0.0028 -0.0014 0.7081 0.0083 0.0012 0.4262 0.0042 -0.0003 0.0070 0.0032 0.0140 -0.0113 -0.0025 41. (1.97694) BD ( 1) C 45 - H 46 ( 61.16%) 0.7820* C 45 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) -0.0001 0.4747 -0.0178 -0.0001 0.7217 -0.0142 0.0024 -0.4889 -0.0004 -0.0056 -0.1164 -0.0023 -0.0040 -0.0210 -0.0039 0.0013 0.0111 -0.0120 ( 38.84%) 0.6232* H 46 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0004 -0.0154 0.0137 0.0004 42. (1.98079) BD ( 1) C 45 - H 47 ( 59.15%) 0.7691* C 45 s( 21.63%)p 3.62( 78.29%)d 0.00( 0.07%) 0.0001 -0.4648 0.0168 0.0004 0.2835 -0.0069 -0.0013 -0.2250 0.0146 -0.0004 0.8072 -0.0017 -0.0047 0.0038 -0.0141 0.0123 0.0002 -0.0191 ( 40.85%) 0.6392* H 47 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0018 -0.0008 -0.0060 0.0025 -0.0159 43. (1.98150) BD ( 1) C 45 - C 48 ( 51.12%) 0.7150* C 45 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0002 0.5331 0.0219 0.0004 -0.5962 -0.0054 -0.0007 -0.4559 -0.0177 0.0006 0.3888 -0.0153 -0.0011 0.0123 -0.0122 -0.0074 0.0041 -0.0023 ( 48.88%) 0.6992* C 48 s( 30.00%)p 2.33( 69.96%)d 0.00( 0.04%) 0.0005 0.5472 0.0223 0.0005 0.5727 -0.0064 -0.0026 0.4594 0.0028 -0.0032 -0.4002 0.0157 0.0003 0.0130 -0.0115 -0.0090 0.0022 -0.0033 44. (1.99016) BD ( 1) C 48 - H 49 ( 59.13%) 0.7690* C 48 s( 23.15%)p 3.32( 76.78%)d 0.00( 0.07%) 0.0000 -0.4811 0.0079 0.0003 0.7326 -0.0070 0.0014 -0.4605 -0.0139 0.0007 -0.1369 0.0060 0.0002 0.0202 0.0049 -0.0041 -0.0083 0.0123 ( 40.87%) 0.6393* H 49 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0005 -0.0172 0.0099 0.0034 45. (1.98665) BD ( 1) C 48 - H 50 ( 59.82%) 0.7734* C 48 s( 23.09%)p 3.33( 76.84%)d 0.00( 0.07%) 0.0001 -0.4806 0.0023 0.0002 0.2173 -0.0048 0.0005 0.7083 0.0016 0.0009 0.4682 0.0140 0.0004 -0.0079 -0.0063 -0.0201 0.0129 0.0011 ( 40.18%) 0.6339* H 50 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0003 -0.0042 -0.0166 -0.0104 46. (1.98828) BD ( 1) C 48 - H 51 ( 60.79%) 0.7797* C 48 s( 23.80%)p 3.20( 76.13%)d 0.00( 0.07%) 0.0000 0.4877 -0.0094 0.0000 0.2943 0.0113 -0.0011 -0.2719 0.0102 -0.0015 0.7750 0.0040 0.0016 -0.0054 0.0145 -0.0111 0.0010 0.0176 ( 39.21%) 0.6262* H 51 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0004 -0.0087 0.0065 -0.0161 47. (1.99942) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99979) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (2.00000) CR ( 1) S 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99879) CR ( 2) S 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99983) CR ( 3) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99982) CR ( 4) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99982) CR ( 5) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (2.00000) CR ( 1) S 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99881) CR ( 2) S 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99986) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99982) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99979) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99978) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99978) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99996) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99996) CR ( 1) F 9 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99948) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99978) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99978) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.99879) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99980) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (1.99984) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (1.99985) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (2.00000) CR ( 1) S 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (1.99876) CR ( 2) S 14 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (1.99980) CR ( 3) S 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (1.99987) CR ( 4) S 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (1.99982) CR ( 5) S 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99978) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (1.99978) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (1.99996) CR ( 1) F 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.99996) CR ( 1) F 18 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.99943) CR ( 1) N 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. (1.99978) CR ( 1) O 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (1.99978) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. (2.00000) CR ( 1) S 22 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (1.99877) CR ( 2) S 22 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (1.99984) CR ( 3) S 22 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (1.99979) CR ( 4) S 22 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (1.99984) CR ( 5) S 22 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. (2.00000) CR ( 1) S 23 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (1.99878) CR ( 2) S 23 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (1.99981) CR ( 3) S 23 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. (1.99981) CR ( 4) S 23 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (1.99985) CR ( 5) S 23 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (1.99978) CR ( 1) O 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. (1.99978) CR ( 1) O 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. (1.99996) CR ( 1) F 26 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. (1.99996) CR ( 1) F 27 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. (2.00000) CR ( 1)Na 28 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (1.99912) CR ( 2)Na 28 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. (1.99929) CR ( 3)Na 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. (1.99922) CR ( 4)Na 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. (1.99940) CR ( 5)Na 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. (2.00000) CR ( 1) P 29 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. (1.99849) CR ( 2) P 29 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (1.99983) CR ( 3) P 29 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. (1.99985) CR ( 4) P 29 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. (1.99985) CR ( 5) P 29 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (1.99918) CR ( 1) C 30 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. (1.99918) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. (1.99924) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. (1.99914) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. (1.99922) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (1.99928) CR ( 1) C 48 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. (1.88363) LP ( 1) N 1 s( 49.10%)p 1.03( 50.77%)d 0.00( 0.14%) 0.0002 0.7007 0.0042 0.0006 0.2332 -0.0003 0.0011 0.2909 -0.0040 0.0012 -0.6072 0.0052 -0.0029 -0.0074 0.0218 0.0139 0.0087 -0.0235 115. (1.72307) LP ( 2) N 1 s( 1.32%)p74.66( 98.51%)d 0.13( 0.17%) 0.0001 0.1148 -0.0032 -0.0001 0.0368 -0.0003 0.0003 -0.9436 0.0108 0.0014 -0.3054 0.0020 -0.0007 0.0143 0.0076 -0.0311 -0.0075 -0.0195 116. (1.98116) LP ( 1) O 2 s( 75.98%)p 0.32( 24.02%)d 0.00( 0.00%) -0.0003 0.8716 -0.0100 0.0001 -0.2477 0.0004 -0.0023 0.0435 -0.0009 0.0008 -0.4206 0.0061 -0.0051 0.0005 -0.0046 0.0013 -0.0011 -0.0047 117. (1.82414) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0001 0.0023 0.0038 0.0002 0.7940 0.0067 -0.0020 0.4412 0.0033 -0.0006 -0.4173 -0.0016 0.0007 0.0038 0.0156 0.0119 0.0105 -0.0169 118. (1.77823) LP ( 3) O 2 s( 0.04%)p99.99( 99.88%)d 2.28( 0.08%) 0.0000 0.0191 -0.0006 -0.0001 0.3583 0.0024 -0.0011 -0.8948 -0.0075 0.0012 -0.2641 -0.0018 0.0002 -0.0127 0.0063 -0.0222 0.0020 -0.0116 119. (1.98149) LP ( 1) O 3 s( 76.20%)p 0.31( 23.79%)d 0.00( 0.01%) -0.0003 0.8729 -0.0109 0.0001 0.4518 -0.0035 0.0052 0.0541 -0.0004 0.0006 -0.1755 0.0032 -0.0020 -0.0012 0.0045 0.0007 -0.0057 0.0024 120. (1.80277) LP ( 2) O 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 0.0045 -0.0006 -0.0001 -0.3591 -0.0021 0.0012 0.5945 0.0036 -0.0009 -0.7188 -0.0044 0.0015 -0.0152 0.0147 0.0089 0.0113 -0.0152 121. (1.74773) LP ( 3) O 3 s( 0.04%)p99.99( 99.86%)d 2.18( 0.09%) 0.0000 0.0207 -0.0006 -0.0001 -0.1683 -0.0020 0.0009 -0.7988 -0.0063 0.0013 -0.5764 -0.0040 0.0012 0.0232 0.0135 -0.0075 0.0025 -0.0123 122. (1.94997) LP ( 1) O 6 s( 75.79%)p 0.32( 24.20%)d 0.00( 0.00%) -0.0003 0.8705 -0.0094 0.0001 -0.1881 0.0030 -0.0016 -0.3225 -0.0009 -0.0044 0.3203 -0.0029 0.0041 -0.0035 0.0033 0.0036 0.0009 -0.0018 123. (1.83214) LP ( 2) O 6 s( 0.05%)p99.99( 99.88%)d 1.37( 0.07%) -0.0001 0.0226 0.0004 -0.0001 0.9236 0.0079 -0.0023 -0.1167 -0.0010 0.0003 0.3635 0.0015 -0.0008 0.0158 -0.0129 0.0079 0.0101 -0.0108 124. (1.78836) LP ( 3) O 6 s( 0.07%)p99.99( 99.86%)d 1.14( 0.08%) 0.0000 0.0256 -0.0029 -0.0002 0.1774 0.0000 -0.0009 -0.7101 -0.0050 0.0013 -0.6803 -0.0010 0.0019 -0.0039 -0.0101 0.0006 0.0144 0.0208 125. (1.94580) LP ( 1) O 7 s( 76.03%)p 0.32( 23.96%)d 0.00( 0.00%) -0.0003 0.8719 -0.0099 0.0001 -0.0871 -0.0042 -0.0013 -0.3736 0.0011 -0.0048 0.3039 -0.0042 0.0035 0.0010 0.0007 0.0052 0.0032 -0.0017 126. (1.82487) LP ( 2) O 7 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0002 0.0093 -0.0036 -0.0002 -0.9587 -0.0078 0.0021 0.0155 -0.0033 0.0001 -0.2825 -0.0027 0.0003 -0.0202 0.0146 -0.0065 -0.0040 0.0070 127. (1.78066) LP ( 3) O 7 s( 0.04%)p99.99( 99.88%)d 1.76( 0.08%) 0.0000 0.0211 -0.0011 -0.0001 0.2134 -0.0018 -0.0007 -0.6163 -0.0026 0.0010 -0.7572 -0.0039 0.0018 0.0025 -0.0067 -0.0056 0.0136 0.0227 128. (1.99470) LP ( 1) F 8 s( 85.82%)p 0.17( 14.18%)d 0.00( 0.00%) -0.0001 0.9264 -0.0041 0.0000 -0.0639 0.0009 -0.0007 0.3318 -0.0046 0.0025 0.1659 -0.0029 0.0013 0.0006 0.0004 -0.0020 0.0020 0.0004 129. (1.96649) LP ( 2) F 8 s( 0.06%)p99.99( 99.92%)d 0.38( 0.02%) 0.0000 0.0238 0.0003 0.0000 -0.6024 -0.0016 -0.0008 -0.4951 -0.0006 -0.0002 0.6254 -0.0001 0.0004 0.0059 0.0063 -0.0041 -0.0081 -0.0077 130. (1.96419) LP ( 3) F 8 s( 0.02%)p99.99( 99.96%)d 1.35( 0.02%) 0.0000 0.0124 0.0006 0.0000 -0.7642 -0.0026 -0.0010 0.1337 0.0002 0.0002 -0.6307 -0.0005 -0.0003 0.0100 0.0030 0.0069 -0.0008 0.0072 131. (1.99457) LP ( 1) F 9 s( 85.93%)p 0.16( 14.07%)d 0.00( 0.00%) -0.0001 0.9270 -0.0037 0.0000 -0.0347 0.0008 -0.0002 0.3097 -0.0042 0.0023 0.2088 -0.0033 0.0018 0.0004 0.0003 -0.0023 0.0018 0.0001 132. (1.96648) LP ( 2) F 9 s( 0.05%)p99.99( 99.93%)d 0.47( 0.02%) 0.0000 0.0216 -0.0010 0.0000 0.2080 0.0011 0.0001 -0.5746 -0.0004 -0.0003 0.7911 0.0011 0.0006 -0.0034 -0.0005 -0.0038 -0.0064 -0.0123 133. (1.96368) LP ( 3) F 9 s( 0.02%)p99.99( 99.96%)d 1.20( 0.02%) 0.0000 0.0133 0.0012 0.0000 -0.9714 -0.0020 -0.0009 -0.2152 -0.0006 -0.0003 0.0987 -0.0010 0.0000 0.0109 0.0089 0.0009 -0.0037 -0.0018 134. (1.89816) LP ( 1) N 10 s( 49.71%)p 1.01( 50.22%)d 0.00( 0.08%) 0.0001 0.7050 0.0017 0.0005 -0.6200 0.0087 -0.0020 0.2144 -0.0013 0.0007 -0.2677 0.0086 -0.0005 0.0120 -0.0141 0.0109 -0.0162 0.0052 135. (1.75235) LP ( 2) N 10 s( 1.30%)p76.03( 98.60%)d 0.08( 0.11%) 0.0000 0.1137 -0.0071 -0.0002 0.5698 -0.0032 -0.0023 0.3689 -0.0025 0.0000 -0.7246 0.0091 0.0010 0.0032 -0.0102 0.0161 0.0181 -0.0187 136. (1.98102) LP ( 1) O 11 s( 75.85%)p 0.32( 24.14%)d 0.00( 0.01%) -0.0003 0.8709 -0.0103 0.0001 -0.3070 0.0028 -0.0035 -0.2057 0.0026 -0.0028 -0.3237 0.0034 -0.0036 -0.0035 -0.0048 -0.0041 -0.0011 -0.0011 137. (1.81804) LP ( 2) O 11 s( 0.01%)p99.99( 99.91%)d 7.20( 0.08%) -0.0001 0.0105 -0.0021 -0.0002 -0.7269 -0.0054 0.0012 0.5968 0.0033 -0.0017 0.3383 -0.0003 -0.0007 0.0026 -0.0079 0.0156 -0.0195 0.0113 138. (1.76731) LP ( 3) O 11 s( 0.05%)p99.99( 99.86%)d 1.74( 0.09%) 0.0000 0.0220 -0.0039 -0.0002 0.2766 0.0004 -0.0007 0.7057 0.0062 -0.0020 -0.6512 -0.0053 0.0011 0.0169 -0.0064 0.0056 -0.0034 -0.0225 139. (1.97947) LP ( 1) O 12 s( 76.10%)p 0.31( 23.90%)d 0.00( 0.01%) -0.0003 0.8723 -0.0103 0.0001 -0.1624 0.0015 -0.0020 0.4606 -0.0057 0.0053 -0.0188 0.0010 0.0000 0.0036 0.0002 0.0000 0.0051 0.0042 140. (1.80857) LP ( 2) O 12 s( 0.03%)p99.99( 99.88%)d 2.57( 0.08%) -0.0001 0.0180 -0.0019 -0.0001 -0.8052 -0.0049 0.0013 -0.3377 0.0003 0.0013 -0.4863 -0.0061 0.0011 0.0187 -0.0068 0.0121 -0.0170 -0.0026 141. (1.76341) LP ( 3) O 12 s( 0.08%)p99.99( 99.83%)d 1.11( 0.09%) 0.0000 0.0281 -0.0032 -0.0002 0.4893 0.0020 -0.0009 0.0837 0.0000 0.0005 -0.8671 -0.0096 0.0015 -0.0135 -0.0077 0.0242 0.0069 -0.0034 142. (1.95026) LP ( 1) O 15 s( 75.94%)p 0.32( 24.05%)d 0.00( 0.01%) -0.0003 0.8714 -0.0098 0.0001 0.4765 -0.0031 0.0062 -0.0847 0.0050 -0.0005 -0.0790 0.0005 -0.0009 0.0041 0.0018 -0.0006 -0.0051 0.0024 143. (1.81871) LP ( 2) O 15 s( 0.13%)p99.99( 99.79%)d 0.59( 0.08%) -0.0002 0.0358 -0.0031 -0.0002 0.1644 0.0016 -0.0002 0.8803 0.0078 -0.0020 0.4425 0.0018 -0.0011 -0.0231 -0.0114 0.0061 -0.0075 0.0027 144. (1.77032) LP ( 3) O 15 s( 0.09%)p99.99( 99.83%)d 0.94( 0.08%) 0.0000 0.0296 -0.0035 -0.0002 -0.1176 0.0015 0.0006 0.4621 0.0043 -0.0012 -0.8780 -0.0038 0.0021 -0.0135 0.0242 -0.0021 0.0013 -0.0077 145. (1.94871) LP ( 1) O 16 s( 76.17%)p 0.31( 23.83%)d 0.00( 0.00%) -0.0003 0.8727 -0.0097 0.0001 0.4749 -0.0045 0.0059 -0.0681 -0.0004 -0.0010 0.0896 -0.0049 0.0007 0.0005 -0.0039 0.0010 -0.0046 0.0031 146. (1.81584) LP ( 2) O 16 s( 0.06%)p99.99( 99.86%)d 1.29( 0.08%) -0.0002 0.0242 -0.0030 -0.0002 -0.0757 0.0013 0.0003 -0.8661 -0.0047 0.0019 -0.4927 -0.0064 0.0010 0.0232 0.0136 0.0022 0.0056 0.0032 147. (1.77686) LP ( 3) O 16 s( 0.06%)p99.99( 99.86%)d 1.43( 0.08%) 0.0000 0.0235 -0.0041 -0.0002 0.1870 0.0030 0.0002 0.4735 -0.0002 -0.0012 -0.8599 -0.0082 0.0017 -0.0127 0.0227 -0.0060 -0.0065 0.0077 148. (1.99432) LP ( 1) F 17 s( 85.53%)p 0.17( 14.47%)d 0.00( 0.00%) -0.0001 0.9248 -0.0039 0.0000 -0.0776 0.0007 -0.0005 -0.1908 0.0029 -0.0017 0.3197 -0.0049 0.0024 -0.0005 0.0009 0.0025 0.0005 -0.0018 149. (1.96437) LP ( 2) F 17 s( 0.02%)p99.99( 99.96%)d 1.49( 0.02%) 0.0000 0.0124 -0.0009 0.0000 0.8461 0.0010 0.0008 -0.5146 -0.0013 -0.0005 -0.1376 -0.0007 0.0001 0.0055 -0.0111 0.0055 0.0058 0.0033 150. (1.96144) LP ( 3) F 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0052 0.0010 0.0000 0.5040 0.0008 0.0006 0.6901 0.0024 0.0007 0.5191 0.0007 0.0002 0.0059 -0.0050 -0.0045 -0.0043 -0.0113 151. (1.99471) LP ( 1) F 18 s( 85.68%)p 0.17( 14.32%)d 0.00( 0.00%) -0.0001 0.9256 -0.0038 0.0000 -0.1658 0.0021 -0.0012 -0.1303 0.0020 -0.0009 0.3142 -0.0045 0.0026 -0.0008 0.0019 0.0016 -0.0002 -0.0016 152. (1.96545) LP ( 2) F 18 s( 0.02%)p99.99( 99.96%)d 1.22( 0.02%) 0.0000 0.0134 -0.0007 0.0000 0.9094 0.0012 0.0008 -0.0773 0.0005 -0.0001 0.4082 0.0006 0.0004 0.0041 -0.0092 0.0031 0.0055 -0.0088 153. (1.96357) LP ( 3) F 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0064 -0.0009 0.0000 -0.0702 0.0002 -0.0002 0.9398 0.0019 0.0006 0.3340 0.0014 0.0005 0.0053 0.0029 -0.0103 -0.0048 -0.0072 154. (1.88417) LP ( 1) N 19 s( 48.66%)p 1.05( 51.21%)d 0.00( 0.13%) 0.0002 0.6976 0.0043 0.0006 -0.2356 0.0014 -0.0012 -0.6357 0.0055 -0.0030 -0.2289 0.0037 -0.0010 -0.0218 0.0022 -0.0187 0.0159 0.0158 155. (1.72620) LP ( 2) N 19 s( 1.15%)p85.96( 98.69%)d 0.14( 0.16%) 0.0001 0.1071 -0.0030 -0.0001 -0.7638 0.0069 0.0005 0.1815 -0.0032 -0.0012 0.6086 -0.0073 -0.0011 -0.0253 0.0060 0.0208 -0.0200 0.0111 156. (1.98134) LP ( 1) O 20 s( 76.01%)p 0.32( 23.99%)d 0.00( 0.01%) -0.0003 0.8718 -0.0103 0.0001 -0.3847 0.0034 -0.0043 -0.0850 0.0025 -0.0013 -0.2909 0.0022 -0.0034 -0.0021 -0.0060 -0.0015 -0.0033 -0.0003 157. (1.81513) LP ( 2) O 20 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0001 0.0019 0.0009 0.0000 0.1391 0.0017 -0.0009 -0.9838 -0.0053 0.0023 0.1093 0.0006 -0.0006 -0.0218 0.0051 -0.0146 0.0096 0.0037 158. (1.76789) LP ( 3) O 20 s( 0.05%)p99.99( 99.86%)d 1.70( 0.09%) 0.0000 0.0225 -0.0019 -0.0002 -0.5713 -0.0051 0.0005 0.0104 0.0007 -0.0002 0.8198 0.0069 -0.0015 -0.0031 0.0096 0.0055 -0.0127 0.0239 159. (1.98175) LP ( 1) O 21 s( 76.16%)p 0.31( 23.83%)d 0.00( 0.01%) -0.0003 0.8727 -0.0108 0.0001 0.0266 0.0010 0.0002 -0.4434 0.0043 -0.0051 0.2024 -0.0009 0.0023 0.0006 -0.0003 0.0050 0.0055 0.0017 160. (1.80734) LP ( 2) O 21 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 0.0035 -0.0005 0.0000 -0.3176 -0.0018 0.0010 -0.4037 -0.0023 0.0004 -0.8575 -0.0049 0.0020 -0.0087 0.0035 -0.0184 0.0104 0.0182 161. (1.75209) LP ( 3) O 21 s( 0.04%)p99.99( 99.87%)d 2.11( 0.09%) 0.0000 0.0208 -0.0006 -0.0001 -0.9473 -0.0074 0.0018 0.1187 0.0016 -0.0005 0.2950 0.0023 0.0000 -0.0264 0.0111 0.0063 -0.0030 -0.0069 162. (1.94905) LP ( 1) O 24 s( 76.02%)p 0.32( 23.98%)d 0.00( 0.00%) -0.0003 0.8718 -0.0095 0.0001 0.0208 -0.0013 0.0004 0.4460 -0.0042 0.0054 0.2009 0.0028 0.0030 -0.0007 -0.0003 -0.0029 0.0046 0.0036 163. (1.83270) LP ( 2) O 24 s( 0.04%)p99.99( 99.89%)d 1.77( 0.07%) -0.0002 0.0196 -0.0020 -0.0001 0.5205 0.0019 -0.0013 -0.4018 -0.0032 0.0009 0.7527 0.0063 -0.0015 -0.0120 -0.0066 -0.0130 -0.0106 -0.0148 164. (1.79136) LP ( 3) O 24 s( 0.05%)p99.99( 99.88%)d 1.58( 0.08%) 0.0000 0.0215 -0.0039 -0.0002 -0.8529 -0.0036 0.0020 -0.2157 -0.0004 0.0007 0.4741 0.0049 -0.0009 0.0220 0.0082 -0.0095 -0.0040 -0.0098 165. (1.94564) LP ( 1) O 25 s( 75.98%)p 0.32( 24.01%)d 0.00( 0.00%) -0.0003 0.8716 -0.0097 0.0001 -0.0070 -0.0040 -0.0004 0.3887 0.0002 0.0049 0.2982 -0.0046 0.0036 -0.0020 -0.0002 -0.0051 0.0024 -0.0019 166. (1.82890) LP ( 2) O 25 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0002 0.0043 -0.0040 -0.0002 -0.4880 -0.0061 0.0010 0.5193 0.0060 -0.0012 -0.7010 -0.0035 0.0013 0.0099 0.0082 0.0052 0.0101 0.0203 167. (1.78502) LP ( 3) O 25 s( 0.04%)p99.99( 99.88%)d 1.85( 0.08%) 0.0000 0.0203 -0.0013 -0.0001 -0.8707 -0.0043 0.0019 -0.3356 0.0005 0.0011 0.3577 0.0002 -0.0005 0.0186 0.0153 -0.0012 -0.0068 -0.0118 168. (1.99469) LP ( 1) F 26 s( 85.73%)p 0.17( 14.27%)d 0.00( 0.00%) -0.0001 0.9259 -0.0039 0.0000 0.2864 -0.0042 0.0021 -0.0027 -0.0003 0.0002 -0.2461 0.0032 -0.0019 0.0000 0.0026 -0.0001 -0.0015 -0.0003 169. (1.96595) LP ( 2) F 26 s( 0.05%)p99.99( 99.93%)d 0.43( 0.02%) 0.0000 0.0224 -0.0007 -0.0001 -0.0405 -0.0006 -0.0001 0.9985 0.0015 0.0009 0.0260 -0.0006 -0.0003 -0.0113 -0.0009 0.0093 0.0014 0.0006 170. (1.96386) LP ( 3) F 26 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0006 0.0000 0.6514 0.0007 0.0005 0.0066 -0.0009 -0.0003 0.7585 0.0017 0.0008 -0.0006 -0.0020 -0.0005 -0.0070 0.0125 171. (1.99454) LP ( 1) F 27 s( 85.93%)p 0.16( 14.07%)d 0.00( 0.00%) -0.0001 0.9270 -0.0037 0.0000 0.3290 -0.0047 0.0026 0.0152 -0.0008 0.0002 -0.1794 0.0025 -0.0012 -0.0002 0.0022 0.0000 -0.0019 0.0005 172. (1.96694) LP ( 2) F 27 s( 0.05%)p99.99( 99.93%)d 0.44( 0.02%) 0.0000 0.0221 -0.0010 0.0000 0.3560 0.0009 0.0004 0.4710 -0.0001 0.0003 0.8067 0.0014 0.0005 -0.0068 -0.0083 0.0017 -0.0037 0.0092 173. (1.96364) LP ( 3) F 27 s( 0.03%)p99.99( 99.95%)d 0.78( 0.02%) 0.0000 0.0164 0.0011 0.0000 -0.2947 -0.0016 -0.0004 0.8758 0.0011 0.0008 -0.3818 -0.0010 -0.0004 -0.0111 0.0030 0.0059 0.0051 -0.0043 174. (0.09805) LP*( 1)Na 28 s( 92.12%)p 0.09( 7.87%)d 0.00( 0.00%) 0.0000 0.0000 0.9598 -0.0059 -0.0001 0.0000 0.0000 -0.1221 -0.0023 0.0045 -0.0003 0.0000 -0.0132 -0.0006 -0.0003 0.0000 0.0000 -0.2521 0.0020 -0.0057 0.0000 0.0012 -0.0021 -0.0008 0.0060 -0.0006 175. (0.07754) LP*( 2)Na 28 s( 0.11%)p99.99( 99.89%)d 0.07( 0.01%) 0.0000 0.0000 0.0316 -0.0073 -0.0009 0.0000 0.0000 -0.5065 0.0053 0.0008 0.0003 0.0000 0.7984 0.0038 0.0082 -0.0004 0.0000 0.3238 -0.0024 0.0009 -0.0010 -0.0043 -0.0006 0.0069 0.0021 -0.0022 176. (0.07468) LP*( 3)Na 28 s( 0.03%)p99.99( 99.97%)d 0.30( 0.01%) 0.0000 0.0000 0.0124 0.0096 -0.0031 0.0002 0.0000 0.7275 -0.0016 0.0005 0.0003 0.0000 0.5976 -0.0054 0.0010 -0.0010 0.0000 -0.3365 -0.0054 -0.0033 0.0003 0.0003 -0.0048 -0.0010 0.0019 0.0070 177. (0.05305) LP*( 4)Na 28 s( 7.90%)p11.65( 92.09%)d 0.00( 0.01%) 0.0000 0.0000 0.2784 0.0388 0.0010 -0.0001 0.0000 0.4454 0.0032 -0.0107 0.0013 0.0000 -0.0716 0.0001 0.0024 0.0006 0.0000 0.8469 0.0036 -0.0106 0.0015 -0.0010 -0.0006 0.0054 -0.0055 -0.0030 178. (0.00262) RY*( 1) N 1 s( 58.02%)p 0.68( 39.38%)d 0.04( 2.61%) 0.0000 -0.0082 0.7616 -0.0028 0.0121 -0.3941 -0.0128 -0.0043 -0.0123 -0.0293 0.0084 0.4842 0.0504 0.0179 0.0211 0.0119 0.1361 -0.0813 179. (0.00216) RY*( 2) N 1 s( 5.06%)p17.93( 90.84%)d 0.81( 4.10%) 0.0000 -0.0028 0.2250 -0.0031 -0.0387 0.8670 0.0064 0.0025 0.1312 -0.0217 -0.0098 0.3705 0.0140 -0.1035 0.1587 -0.0324 -0.0381 0.0505 180. (0.00151) RY*( 3) N 1 s( 9.28%)p 9.12( 84.63%)d 0.66( 6.10%) 0.0000 -0.0088 0.3043 -0.0088 0.0099 0.0259 -0.0086 0.0063 0.7583 -0.0470 0.0024 -0.5174 0.0187 -0.0045 0.0979 0.0524 0.1424 -0.1684 181. (0.00113) RY*( 4) N 1 s( 15.56%)p 4.78( 74.30%)d 0.65( 10.14%) 0.0000 -0.0076 0.3944 -0.0036 -0.0059 0.2023 -0.0164 -0.0097 -0.6322 0.0287 0.0049 -0.5459 0.0559 -0.0244 0.2149 0.0641 0.0878 -0.2070 182. (0.00045) RY*( 5) N 1 s( 0.13%)p28.88( 3.65%)d99.99( 96.23%) 0.0000 0.0005 0.0355 -0.0017 -0.0471 -0.1692 0.0111 0.0042 0.0406 0.0086 -0.0157 -0.0491 -0.0334 0.0986 0.7589 -0.0483 -0.2965 0.5351 183. (0.00031) RY*( 6) N 1 s( 0.23%)p17.30( 4.03%)d99.99( 95.74%) 0.0000 0.0025 0.0481 0.0032 -0.0127 -0.1135 0.1473 -0.0008 0.0067 -0.0045 -0.0032 -0.0618 0.0402 -0.8957 -0.0277 -0.3226 -0.2244 0.0040 184. (0.00026) RY*( 7) N 1 s( 8.30%)p 0.55( 4.54%)d10.50( 87.16%) 0.0000 0.0290 0.2865 -0.0068 0.0027 0.0574 0.0435 0.0046 0.0074 -0.1110 0.0000 -0.1600 0.0473 0.2347 -0.4562 0.0000 -0.7612 0.1699 185. (0.00014) RY*( 8) N 1 s( 0.57%)p41.71( 23.83%)d99.99( 75.60%) 0.0000 -0.0052 0.0688 0.0308 0.0094 0.0480 -0.1415 0.0255 -0.0033 0.2587 -0.0247 -0.1005 0.3709 0.2055 -0.1604 -0.7372 0.2508 0.2856 186. (0.00009) RY*( 9) N 1 s( 0.48%)p99.99( 72.18%)d56.78( 27.34%) 187. (0.00008) RY*(10) N 1 s( 0.21%)p99.99( 48.14%)d99.99( 51.65%) 188. (0.00002) RY*(11) N 1 s( 2.37%)p30.67( 72.67%)d10.54( 24.97%) 189. (0.00001) RY*(12) N 1 s( 0.37%)p99.99( 82.15%)d46.81( 17.48%) 190. (0.00000) RY*(13) N 1 s( 99.53%)p 0.00( 0.40%)d 0.00( 0.07%) 191. (0.00136) RY*( 1) O 2 s( 56.07%)p 0.70( 39.35%)d 0.08( 4.58%) 0.0000 -0.0095 0.7487 0.0053 -0.0219 -0.3898 0.0300 0.0003 0.2871 0.0199 -0.0348 -0.3940 0.0314 -0.0323 0.1709 -0.0610 0.0619 0.0894 192. (0.00095) RY*( 2) O 2 s( 0.64%)p99.99( 95.58%)d 5.86( 3.77%) 0.0000 -0.0003 0.0802 0.0007 -0.0059 0.7493 0.0813 -0.0002 -0.0286 -0.0066 -0.0076 -0.6193 -0.0578 0.0327 -0.0661 0.0096 -0.0903 0.1551 193. (0.00060) RY*( 3) O 2 s( 2.42%)p36.63( 88.51%)d 3.76( 9.08%) 0.0000 -0.0044 0.1553 -0.0027 -0.0069 -0.1771 -0.0359 0.0008 -0.9051 -0.1122 -0.0111 -0.1424 -0.0107 0.1600 0.1367 0.1739 0.0723 0.1049 194. (0.00010) RY*( 4) O 2 s( 34.31%)p 1.88( 64.41%)d 0.04( 1.29%) 0.0000 0.0021 0.5857 0.0045 -0.0062 0.4643 0.0953 0.0008 -0.0989 -0.0871 0.0011 0.6144 0.1565 -0.0102 0.0304 -0.0792 0.0360 -0.0653 195. (0.00006) RY*( 5) O 2 s( 0.75%)p18.21( 13.58%)d99.99( 85.67%) 196. (0.00002) RY*( 6) O 2 s( 2.02%)p 7.88( 15.96%)d40.51( 82.02%) 197. (0.00003) RY*( 7) O 2 s( 0.01%)p 1.00( 36.48%)d 1.74( 63.52%) 198. (0.00003) RY*( 8) O 2 s( 0.15%)p67.11( 10.12%)d99.99( 89.73%) 199. (0.00001) RY*( 9) O 2 s( 0.04%)p99.99( 20.98%)d99.99( 78.98%) 200. (0.00000) RY*(10) O 2 s( 0.25%)p99.99( 44.95%)d99.99( 54.79%) 201. (0.00001) RY*(11) O 2 s( 0.88%)p99.99( 90.88%)d 9.31( 8.24%) 202. (0.00001) RY*(12) O 2 s( 2.58%)p30.82( 79.56%)d 6.91( 17.85%) 203. (0.00000) RY*(13) O 2 s( 99.81%)p 0.00( 0.02%)d 0.00( 0.17%) 204. (0.00148) RY*( 1) O 3 s( 51.47%)p 0.84( 43.30%)d 0.10( 5.23%) 0.0000 -0.0095 0.7173 0.0073 0.0369 0.6196 -0.0048 0.0025 0.1645 -0.0105 -0.0166 0.1382 0.0354 0.0470 -0.0741 -0.0283 0.1802 -0.1063 205. (0.00110) RY*( 2) O 3 s( 3.89%)p23.78( 92.62%)d 0.89( 3.48%) 0.0000 -0.0036 0.1973 0.0049 0.0157 -0.1011 -0.0197 0.0016 0.2914 0.0111 -0.0064 -0.9098 -0.0500 0.0542 -0.1549 -0.0350 -0.0421 0.0699 206. (0.00067) RY*( 3) O 3 s( 1.29%)p69.45( 89.31%)d 7.32( 9.41%) 0.0000 -0.0032 0.1133 -0.0026 0.0116 0.1236 0.0578 -0.0006 -0.8870 -0.1044 -0.0038 -0.2768 -0.0045 -0.2313 -0.1287 0.0486 0.1466 -0.0132 207. (0.00007) RY*( 4) O 3 s( 36.37%)p 1.56( 56.68%)d 0.19( 6.95%) 208. (0.00005) RY*( 5) O 3 s( 2.49%)p 7.06( 17.58%)d32.10( 79.93%) 209. (0.00002) RY*( 6) O 3 s( 0.07%)p99.99( 91.30%)d99.99( 8.63%) 210. (0.00002) RY*( 7) O 3 s( 0.54%)p90.44( 48.72%)d94.20( 50.74%) 211. (0.00002) RY*( 8) O 3 s( 1.01%)p 1.12( 1.13%)d96.87( 97.86%) 212. (0.00000) RY*( 9) O 3 s( 0.16%)p99.99( 37.43%)d99.99( 62.41%) 213. (0.00001) RY*(10) O 3 s( 0.37%)p63.81( 23.70%)d99.99( 75.93%) 214. (0.00001) RY*(11) O 3 s( 1.85%)p49.72( 91.99%)d 3.33( 6.16%) 215. (0.00001) RY*(12) O 3 s( 0.48%)p13.77( 6.65%)d99.99( 92.86%) 216. (0.00000) RY*(13) O 3 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 217. (0.07446) RY*( 1) S 4 s( 3.68%)p 3.67( 13.51%)d22.51( 82.81%) 0.0000 0.0000 -0.0322 0.1891 0.0031 0.0004 0.0000 0.0129 -0.0738 -0.0224 0.0034 0.0000 0.1800 -0.2593 0.1072 -0.0015 0.0000 0.0756 -0.0967 0.0528 -0.0010 0.1669 0.0920 -0.7521 0.3084 0.3618 218. (0.06223) RY*( 2) S 4 s( 0.03%)p99.99( 19.97%)d99.99( 79.99%) 0.0000 0.0000 0.0065 -0.0114 0.0123 -0.0004 0.0000 0.1444 -0.3155 0.0200 0.0073 0.0000 0.0079 -0.1014 -0.0204 0.0018 0.0000 -0.0824 0.2430 -0.0477 -0.0020 -0.1270 -0.2027 -0.1494 -0.7507 0.3961 219. (0.05107) RY*( 3) S 4 s( 0.07%)p99.99( 23.21%)d99.99( 76.72%) 0.0000 0.0000 0.0125 0.0227 0.0031 -0.0001 0.0000 -0.0516 0.1489 -0.0034 -0.0041 0.0000 0.0585 -0.1797 0.0357 0.0001 0.0000 -0.1296 0.3901 -0.0347 -0.0057 0.3655 -0.5884 -0.2273 -0.0200 -0.4852 220. (0.03333) RY*( 4) S 4 s( 0.44%)p 3.27( 1.44%)d99.99( 98.12%) 0.0000 0.0000 -0.0005 0.0646 0.0155 -0.0002 0.0000 -0.0003 -0.0144 -0.0044 -0.0001 0.0000 0.0000 0.0586 -0.0320 0.0040 0.0000 0.0060 -0.0964 0.0192 -0.0011 0.4162 -0.4799 0.4222 0.2471 0.5817 221. (0.02521) RY*( 5) S 4 s( 0.02%)p99.99( 3.42%)d99.99( 96.56%) 0.0000 0.0000 0.0063 -0.0058 0.0102 -0.0003 0.0000 -0.0253 0.1751 -0.0307 0.0003 0.0000 -0.0206 0.0108 -0.0115 -0.0019 0.0000 -0.0154 0.0029 -0.0318 0.0015 -0.7853 -0.5017 -0.1031 0.2722 0.1118 222. (0.00839) RY*( 6) S 4 s( 0.18%)p99.99( 75.63%)d99.99( 24.18%) 0.0000 0.0000 -0.0073 0.0351 -0.0235 -0.0001 0.0000 -0.0052 -0.0419 0.0185 -0.0037 0.0000 -0.0019 0.2814 0.1087 0.0050 0.0000 -0.0026 -0.7847 -0.2167 -0.0207 0.0906 -0.2910 -0.2020 -0.2645 -0.1954 223. (0.00425) RY*( 7) S 4 s( 5.91%)p13.53( 79.95%)d 2.39( 14.14%) 0.0000 0.0000 -0.0064 0.2309 -0.0758 -0.0004 0.0000 -0.0074 -0.6516 -0.1929 -0.0151 0.0000 -0.0086 -0.5120 -0.1973 -0.0056 0.0000 0.0027 -0.1901 0.0015 -0.0121 -0.1017 -0.0858 0.2083 0.1455 -0.2431 224. (0.00279) RY*( 8) S 4 s( 6.32%)p14.12( 89.22%)d 0.71( 4.46%) 0.0000 0.0000 -0.0055 0.2443 -0.0592 0.0003 0.0000 -0.0110 -0.4887 -0.1997 -0.0088 0.0000 0.0158 0.6840 0.2286 0.0082 0.0000 0.0117 0.2801 0.1196 -0.0015 -0.0164 -0.0432 -0.0910 0.1659 -0.0816 225. (0.00096) RY*( 9) S 4 s( 75.98%)p 0.26( 19.61%)d 0.06( 4.41%) 0.0000 0.0000 0.0079 0.8529 -0.1798 -0.0030 0.0000 0.0160 0.3678 -0.1217 0.0180 0.0000 0.0012 0.0293 -0.2098 0.0158 0.0000 0.0057 0.0167 -0.0006 0.0043 -0.0316 0.0642 0.0697 -0.1845 0.0098 226. (0.00039) RY*(10) S 4 s( 55.98%)p 0.75( 41.99%)d 0.04( 2.03%) 0.0000 0.0000 0.0008 0.2467 0.7064 0.0012 0.0000 0.0052 -0.0358 0.0644 -0.0434 0.0000 -0.0047 -0.0717 0.3098 -0.0210 0.0000 0.0051 0.0871 -0.5498 0.0326 -0.0307 0.0745 0.1057 0.0506 -0.0043 227. (0.00028) RY*(11) S 4 s( 3.09%)p30.09( 92.97%)d 1.27( 3.94%) 0.0000 0.0000 0.0050 -0.0028 0.1757 -0.0026 0.0000 0.0057 0.1655 -0.5322 0.0456 0.0000 -0.0110 -0.1937 0.5704 -0.0683 0.0000 -0.0060 -0.1219 0.4828 -0.0362 -0.0274 -0.0214 0.1185 -0.1552 -0.0072 228. (0.00022) RY*(12) S 4 s( 15.53%)p 5.27( 81.76%)d 0.17( 2.71%) 0.0000 0.0000 -0.0074 -0.1892 0.3455 -0.0023 0.0000 -0.0032 0.0691 -0.6654 0.0568 0.0000 0.0043 0.1521 -0.5739 0.0562 0.0000 -0.0058 -0.0012 -0.1026 0.0252 0.0729 0.0154 -0.1432 -0.0075 0.0321 229. (0.00015) RY*(13) S 4 s( 32.45%)p 2.03( 65.76%)d 0.06( 1.79%) 0.0000 0.0000 -0.0016 0.1364 0.5531 0.0015 0.0000 0.0107 -0.0670 0.4094 -0.0654 0.0000 0.0015 0.0853 -0.2839 0.0082 0.0000 0.0032 -0.1013 0.6187 -0.0108 -0.0160 -0.0763 -0.0526 -0.0403 -0.0861 230. (0.00000) RY*(14) S 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 231. (0.00000) RY*(15) S 4 s( 0.21%)p99.99( 99.71%)d 0.37( 0.08%) 232. (0.00000) RY*(16) S 4 s( 0.04%)p99.99( 99.91%)d 1.18( 0.05%) 233. (0.00000) RY*(17) S 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 234. (0.07754) RY*( 1) S 5 s( 2.91%)p 5.33( 15.49%)d28.08( 81.61%) 0.0000 0.0000 0.0339 0.1671 0.0006 -0.0003 0.0000 0.0509 -0.1073 0.0241 0.0009 0.0000 -0.1763 0.2935 -0.0983 0.0009 0.0000 -0.0660 0.0671 -0.0666 0.0030 -0.4456 0.1382 0.7196 -0.2822 -0.0308 235. (0.06857) RY*( 2) S 5 s( 0.03%)p99.99( 22.04%)d99.99( 77.93%) 0.0000 0.0000 0.0004 -0.0006 0.0184 -0.0003 0.0000 -0.0755 0.1454 -0.0557 0.0003 0.0000 0.0196 -0.1055 -0.0293 0.0032 0.0000 -0.1529 0.3859 -0.0758 -0.0023 0.2725 -0.6511 0.1122 -0.5120 0.0798 236. (0.05114) RY*( 3) S 5 s( 0.04%)p99.99( 26.60%)d99.99( 73.36%) 0.0000 0.0000 0.0171 0.0098 -0.0011 -0.0001 0.0000 0.1209 -0.3895 0.0122 0.0066 0.0000 0.0584 -0.2086 0.0079 0.0015 0.0000 -0.0708 0.2172 0.0166 -0.0049 -0.1011 0.4564 -0.3734 -0.5973 0.1374 237. (0.03605) RY*( 4) S 5 s( 0.59%)p 1.52( 0.90%)d99.99( 98.51%) 0.0000 0.0000 0.0014 0.0752 -0.0164 0.0001 0.0000 -0.0031 -0.0360 0.0114 -0.0013 0.0000 -0.0066 -0.0459 0.0325 -0.0043 0.0000 -0.0099 0.0637 -0.0125 -0.0002 0.5371 0.2858 0.1954 -0.1036 -0.7524 238. (0.02119) RY*( 5) S 5 s( 0.29%)p12.41( 3.61%)d99.99( 96.10%) 0.0000 0.0000 0.0114 0.0518 0.0095 -0.0002 0.0000 0.0271 -0.1525 0.0147 0.0033 0.0000 -0.0309 0.0302 0.0225 -0.0089 0.0000 -0.0048 -0.0966 0.0070 -0.0002 0.6241 0.2436 0.3467 0.0657 0.6227 239. (0.00846) RY*( 6) S 5 s( 0.69%)p99.99( 74.12%)d36.56( 25.19%) 0.0000 0.0000 0.0089 0.0802 0.0195 0.0002 0.0000 -0.0022 -0.5826 -0.1525 -0.0197 0.0000 0.0049 -0.2786 -0.1538 -0.0035 0.0000 -0.0037 0.4873 0.1980 0.0111 -0.0614 -0.1602 0.1327 0.4498 -0.0505 240. (0.00431) RY*( 7) S 5 s( 7.03%)p11.03( 77.48%)d 2.20( 15.49%) 0.0000 0.0000 0.0097 0.2438 0.1036 0.0008 0.0000 -0.0006 -0.5333 -0.0766 -0.0178 0.0000 0.0063 0.5726 0.3067 0.0019 0.0000 -0.0074 -0.2201 -0.1169 0.0032 0.1018 -0.2953 -0.2192 -0.0522 -0.0810 241. (0.00268) RY*( 8) S 5 s( 6.53%)p13.42( 87.64%)d 0.89( 5.83%) 0.0000 0.0000 0.0051 0.2471 0.0649 -0.0001 0.0000 0.0008 -0.2198 -0.0311 -0.0109 0.0000 -0.0139 -0.5549 -0.2526 -0.0035 0.0000 -0.0200 -0.5956 -0.3161 0.0003 -0.0429 -0.1891 0.0935 -0.0952 -0.0535 242. (0.00083) RY*( 9) S 5 s( 74.46%)p 0.30( 22.13%)d 0.05( 3.42%) 0.0000 0.0000 -0.0107 0.8258 0.2499 0.0016 0.0000 0.0228 0.2710 0.2516 -0.0077 0.0000 -0.0052 -0.0942 0.1619 -0.0043 0.0000 0.0062 0.2204 -0.0132 -0.0048 -0.0265 0.0762 -0.1096 0.1059 0.0665 243. (0.00037) RY*(10) S 5 s( 60.78%)p 0.63( 38.26%)d 0.02( 0.96%) 0.0000 0.0000 -0.0003 -0.3758 0.6831 -0.0003 0.0000 -0.0065 -0.1131 0.5214 0.0016 0.0000 0.0023 -0.0417 0.0839 -0.0108 0.0000 -0.0078 0.0917 -0.2818 0.0335 -0.0149 -0.0089 0.0641 0.0672 -0.0270 244. (0.00018) RY*(11) S 5 s( 9.75%)p 8.79( 85.65%)d 0.47( 4.61%) 0.0000 0.0000 -0.0080 0.0919 0.2982 0.0009 0.0000 -0.0047 0.0155 0.0879 -0.0256 0.0000 0.0036 0.2864 -0.7745 0.0467 0.0000 -0.0044 -0.0963 0.3928 0.0137 0.1126 -0.0238 -0.1585 -0.0853 -0.0207 245. (0.00014) RY*(12) S 5 s( 6.16%)p14.16( 87.19%)d 1.08( 6.65%) 0.0000 0.0000 0.0041 -0.0408 0.2447 -0.0026 0.0000 -0.0131 -0.0231 0.0181 -0.0203 0.0000 -0.0083 -0.2133 0.4077 -0.0699 0.0000 -0.0114 -0.2687 0.7614 -0.0412 -0.0612 -0.1038 0.1592 -0.1603 -0.0318 246. (0.00006) RY*(13) S 5 s( 30.44%)p 2.21( 67.29%)d 0.07( 2.27%) 247. (0.00000) RY*(14) S 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 248. (0.00000) RY*(15) S 5 s( 0.07%)p99.99( 99.90%)d 0.50( 0.03%) 249. (0.00000) RY*(16) S 5 s( 0.13%)p99.99( 99.84%)d 0.21( 0.03%) 250. (0.00000) RY*(17) S 5 s( 0.04%)p99.99( 99.90%)d 1.44( 0.06%) 251. (0.00157) RY*( 1) O 6 s( 39.44%)p 1.40( 55.38%)d 0.13( 5.17%) 0.0000 -0.0086 0.6280 0.0037 -0.0117 -0.4903 -0.0095 -0.0256 -0.1645 0.0682 0.0239 0.5286 -0.0295 0.1168 -0.1325 -0.1328 -0.0028 0.0537 252. (0.00081) RY*( 2) O 6 s( 6.18%)p14.37( 88.80%)d 0.81( 5.02%) 0.0000 -0.0084 0.2485 -0.0033 -0.0074 0.4500 0.0456 -0.0114 -0.8088 -0.0482 0.0082 -0.1551 -0.0509 0.0495 0.0494 -0.1517 -0.1228 -0.0848 253. (0.00067) RY*( 3) O 6 s( 0.08%)p99.99( 94.27%)d72.74( 5.66%) 0.0000 0.0007 0.0277 0.0028 0.0008 -0.6352 -0.0420 -0.0010 -0.1946 -0.0217 -0.0015 -0.7038 -0.0616 0.1421 -0.0731 0.0515 -0.0021 -0.1684 254. (0.00040) RY*( 4) O 6 s( 41.21%)p 1.35( 55.51%)d 0.08( 3.28%) 0.0000 0.0005 0.6419 0.0058 -0.0067 0.3352 0.1228 -0.0110 0.4898 0.1193 0.0044 -0.3943 -0.1335 0.1318 -0.0606 -0.1028 -0.0116 0.0326 255. (0.00006) RY*( 5) O 6 s( 0.19%)p81.85( 15.68%)d99.99( 84.13%) 256. (0.00005) RY*( 6) O 6 s( 0.10%)p99.99( 18.88%)d99.99( 81.02%) 257. (0.00002) RY*( 7) O 6 s( 3.01%)p 8.10( 24.41%)d24.08( 72.58%) 258. (0.00003) RY*( 8) O 6 s( 3.69%)p 5.91( 21.79%)d20.22( 74.53%) 259. (0.00002) RY*( 9) O 6 s( 4.32%)p17.87( 77.21%)d 4.28( 18.47%) 260. (0.00001) RY*(10) O 6 s( 0.06%)p99.99( 77.06%)d99.99( 22.88%) 261. (0.00002) RY*(11) O 6 s( 0.92%)p15.94( 14.71%)d91.40( 84.36%) 262. (0.00000) RY*(12) O 6 s( 99.79%)p 0.00( 0.09%)d 0.00( 0.12%) 263. (0.00001) RY*(13) O 6 s( 0.95%)p59.84( 56.56%)d44.97( 42.50%) 264. (0.00135) RY*( 1) O 7 s( 56.36%)p 0.64( 36.22%)d 0.13( 7.42%) 0.0000 -0.0078 0.7507 0.0045 -0.0098 0.2493 0.0837 -0.0327 -0.2542 0.0522 0.0218 0.4729 -0.0200 -0.0091 -0.0191 -0.2442 -0.1087 0.0482 265. (0.00071) RY*( 2) O 7 s( 1.04%)p89.83( 93.16%)d 5.60( 5.80%) 0.0000 -0.0063 0.1016 -0.0034 0.0027 -0.0864 0.0287 -0.0088 -0.7696 -0.0801 0.0055 -0.5687 -0.0327 0.0298 0.0606 -0.0620 -0.1313 -0.1800 266. (0.00069) RY*( 3) O 7 s( 5.88%)p14.98( 88.03%)d 1.04( 6.09%) 0.0000 -0.0078 0.2423 0.0007 -0.0029 -0.9286 -0.0458 -0.0072 0.0341 0.0487 0.0100 0.1096 -0.0156 0.1814 -0.1454 -0.0493 0.0650 0.0159 267. (0.00020) RY*( 4) O 7 s( 24.51%)p 2.99( 73.18%)d 0.09( 2.31%) 0.0000 0.0013 0.4950 0.0013 -0.0015 0.0744 0.0008 -0.0044 0.5399 0.0884 0.0031 -0.6334 -0.1603 -0.0411 -0.0087 -0.1088 -0.0946 0.0239 268. (0.00006) RY*( 5) O 7 s( 0.61%)p40.38( 24.67%)d99.99( 74.72%) 269. (0.00004) RY*( 6) O 7 s( 0.43%)p51.72( 22.23%)d99.99( 77.34%) 270. (0.00002) RY*( 7) O 7 s( 6.25%)p 1.98( 12.36%)d13.03( 81.39%) 271. (0.00002) RY*( 8) O 7 s( 0.16%)p99.99( 39.57%)d99.99( 60.27%) 272. (0.00002) RY*( 9) O 7 s( 0.20%)p99.99( 34.51%)d99.99( 65.29%) 273. (0.00001) RY*(10) O 7 s( 1.74%)p36.31( 63.08%)d20.25( 35.18%) 274. (0.00000) RY*(11) O 7 s( 0.83%)p57.97( 48.08%)d61.58( 51.09%) 275. (0.00001) RY*(12) O 7 s( 2.19%)p29.72( 65.21%)d14.85( 32.59%) 276. (0.00000) RY*(13) O 7 s( 99.75%)p 0.00( 0.05%)d 0.00( 0.19%) 277. (0.00139) RY*( 1) F 8 s( 42.95%)p 1.29( 55.20%)d 0.04( 1.85%) 0.0000 -0.0010 0.6553 -0.0020 0.0010 0.2148 -0.0179 -0.0021 -0.6381 0.0665 -0.0014 -0.3039 0.0390 0.0674 0.0326 -0.0872 0.0696 0.0213 278. (0.00024) RY*( 2) F 8 s( 0.45%)p99.99( 96.98%)d 5.76( 2.58%) 0.0000 0.0007 0.0668 0.0034 -0.0035 0.7125 0.1788 0.0025 0.0140 -0.0187 -0.0016 0.6353 0.1610 -0.0022 -0.0275 -0.0947 -0.0167 -0.1256 279. (0.00016) RY*( 3) F 8 s( 0.15%)p99.99( 89.36%)d69.48( 10.49%) 0.0000 -0.0002 0.0385 0.0053 -0.0023 0.5471 0.1299 -0.0014 0.4839 0.1237 0.0047 -0.5537 -0.1458 -0.0063 -0.0162 0.1994 0.1720 0.1878 280. (0.00005) RY*( 4) F 8 s( 17.80%)p 1.33( 23.63%)d 3.29( 58.58%) 281. (0.00004) RY*( 5) F 8 s( 0.63%)p28.45( 17.90%)d99.99( 81.47%) 282. (0.00002) RY*( 6) F 8 s( 1.35%)p 9.97( 13.43%)d63.27( 85.22%) 283. (0.00002) RY*( 7) F 8 s( 31.61%)p 1.10( 34.82%)d 1.06( 33.56%) 284. (0.00001) RY*( 8) F 8 s( 0.23%)p99.99( 91.60%)d36.11( 8.17%) 285. (0.00001) RY*( 9) F 8 s( 2.21%)p 7.43( 16.39%)d36.88( 81.40%) 286. (0.00000) RY*(10) F 8 s( 0.26%)p14.57( 3.76%)d99.99( 95.98%) 287. (0.00001) RY*(11) F 8 s( 2.44%)p34.47( 84.08%)d 5.52( 13.48%) 288. (0.00000) RY*(12) F 8 s( 99.93%)p 0.00( 0.02%)d 0.00( 0.05%) 289. (0.00000) RY*(13) F 8 s( 0.00%)p 1.00( 72.95%)d 0.37( 27.05%) 290. (0.00149) RY*( 1) F 9 s( 46.02%)p 1.13( 52.13%)d 0.04( 1.86%) 0.0000 -0.0009 0.6784 -0.0013 0.0018 0.0223 -0.0228 -0.0025 -0.5531 0.0607 -0.0014 -0.4578 0.0325 0.0029 0.0084 -0.1179 0.0654 -0.0174 291. (0.00024) RY*( 2) F 9 s( 0.63%)p99.99( 96.94%)d 3.88( 2.43%) 0.0000 0.0005 0.0791 0.0002 0.0035 -0.9532 -0.2331 0.0022 0.0655 -0.0361 0.0009 0.0150 0.0236 0.0315 0.1264 -0.0573 -0.0319 -0.0554 292. (0.00016) RY*( 3) F 9 s( 0.32%)p99.99( 89.21%)d32.70( 10.47%) 0.0000 0.0001 0.0564 0.0049 -0.0024 -0.0180 0.0409 -0.0020 0.6329 0.1451 0.0043 -0.6677 -0.1504 -0.1488 -0.0905 0.0646 0.2260 0.1383 293. (0.00005) RY*( 4) F 9 s( 13.70%)p 1.64( 22.51%)d 4.66( 63.79%) 294. (0.00004) RY*( 5) F 9 s( 2.76%)p 5.27( 14.54%)d30.00( 82.70%) 295. (0.00002) RY*( 6) F 9 s( 22.70%)p 2.20( 50.00%)d 1.20( 27.29%) 296. (0.00002) RY*( 7) F 9 s( 2.00%)p 1.30( 2.59%)d47.79( 95.41%) 297. (0.00001) RY*( 8) F 9 s( 0.35%)p99.99( 93.19%)d18.21( 6.45%) 298. (0.00000) RY*( 9) F 9 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.03%) 299. (0.00001) RY*(10) F 9 s( 6.70%)p 3.77( 25.25%)d10.16( 68.05%) 300. (0.00000) RY*(11) F 9 s( 0.15%)p99.99( 60.80%)d99.99( 39.05%) 301. (0.00001) RY*(12) F 9 s( 0.09%)p26.01( 2.35%)d99.99( 97.56%) 302. (0.00001) RY*(13) F 9 s( 4.63%)p19.54( 90.58%)d 1.03( 4.78%) 303. (0.00265) RY*( 1) N 10 s( 62.61%)p 0.56( 35.36%)d 0.03( 2.04%) 0.0000 -0.0103 0.7912 -0.0005 0.0051 0.3361 0.0747 0.0013 -0.2531 -0.0244 0.0002 0.4115 0.0323 0.0109 0.0258 0.1063 -0.0877 -0.0247 304. (0.00233) RY*( 2) N 10 s( 0.35%)p99.99( 96.47%)d 9.00( 3.18%) 0.0000 -0.0017 0.0594 -0.0006 -0.0013 0.0567 0.0144 -0.0374 0.9028 -0.0159 -0.0189 0.3797 0.0067 0.1309 0.0748 0.0627 0.0481 0.0532 305. (0.00134) RY*( 3) N 10 s( 3.01%)p30.68( 92.39%)d 1.53( 4.60%) 0.0000 -0.0060 0.1732 -0.0093 -0.0070 -0.9102 0.0759 -0.0022 -0.0826 0.0062 -0.0030 0.2825 -0.0542 0.0538 -0.0045 0.1288 -0.1618 0.0160 306. (0.00105) RY*( 4) N 10 s( 22.77%)p 2.99( 67.98%)d 0.41( 9.25%) 0.0000 -0.0010 0.4771 -0.0063 0.0032 -0.1105 0.0446 0.0055 0.2830 -0.0843 -0.0051 -0.7553 0.0892 0.0929 -0.1299 0.2116 -0.1437 -0.0393 307. (0.00026) RY*( 5) N 10 s( 0.05%)p93.33( 4.25%)d99.99( 95.70%) 0.0000 0.0010 0.0213 -0.0016 -0.0017 -0.0129 0.0136 -0.0052 -0.0133 -0.1687 -0.0016 0.0004 -0.1162 -0.4244 -0.1890 0.4001 0.3897 0.6552 308. (0.00018) RY*( 6) N 10 s( 2.73%)p 6.99( 19.07%)d28.69( 78.21%) 0.0000 0.0091 0.1647 0.0082 -0.0194 -0.1497 0.1596 -0.0095 -0.0463 0.0499 -0.0168 -0.1089 0.3543 0.1424 0.5121 -0.2251 0.6686 0.0429 309. (0.00013) RY*( 7) N 10 s( 1.79%)p 9.06( 16.21%)d45.84( 82.00%) 0.0000 0.0082 0.1330 0.0116 -0.0108 -0.1049 0.0924 0.0213 0.1324 -0.3507 0.0094 0.0291 -0.0238 -0.6103 -0.2503 -0.4165 0.1829 -0.4218 310. (0.00012) RY*( 8) N 10 s( 0.07%)p99.99( 81.25%)d99.99( 18.68%) 0.0000 -0.0003 0.0262 0.0011 -0.0010 -0.0222 0.0197 0.0053 0.0710 0.7886 0.0054 0.0252 0.4288 -0.3607 -0.2288 0.0495 -0.0218 -0.0380 311. (0.00009) RY*( 9) N 10 s( 1.05%)p16.74( 17.50%)d77.91( 81.45%) 312. (0.00004) RY*(10) N 10 s( 0.05%)p86.24( 4.00%)d99.99( 95.96%) 313. (0.00002) RY*(11) N 10 s( 2.28%)p36.85( 83.85%)d 6.10( 13.87%) 314. (0.00001) RY*(12) N 10 s( 3.89%)p20.96( 81.46%)d 3.77( 14.65%) 315. (0.00000) RY*(13) N 10 s( 99.41%)p 0.01( 0.57%)d 0.00( 0.02%) 316. (0.00143) RY*( 1) O 11 s( 47.60%)p 0.99( 47.13%)d 0.11( 5.27%) 0.0000 -0.0078 0.6899 0.0042 -0.0234 -0.2265 0.0472 -0.0114 -0.6178 -0.0341 -0.0282 -0.1787 0.0386 0.1241 0.1229 0.1482 0.0138 0.0077 317. (0.00110) RY*( 2) O 11 s( 3.42%)p27.35( 93.39%)d 0.93( 3.19%) 0.0000 -0.0047 0.1847 0.0032 -0.0094 -0.8123 -0.0393 -0.0073 0.5158 0.0371 -0.0092 -0.0577 0.0389 -0.0031 0.0658 -0.0774 0.1424 -0.0360 318. (0.00077) RY*( 3) O 11 s( 1.95%)p46.30( 90.49%)d 3.87( 7.56%) 0.0000 -0.0042 0.1397 -0.0008 -0.0072 0.2839 0.0632 -0.0066 0.3293 -0.0059 -0.0109 -0.8369 -0.1057 -0.0642 0.1230 0.0897 -0.0018 0.2197 319. (0.00016) RY*( 4) O 11 s( 38.49%)p 1.56( 60.07%)d 0.04( 1.45%) 0.0000 -0.0007 0.6204 0.0024 -0.0086 0.4173 0.1311 -0.0016 0.4622 0.0889 -0.0059 0.4260 0.0788 0.0423 0.0543 0.0620 0.0625 -0.0446 320. (0.00006) RY*( 5) O 11 s( 2.46%)p 7.14( 17.57%)d32.51( 79.97%) 321. (0.00003) RY*( 6) O 11 s( 0.09%)p99.99( 22.40%)d99.99( 77.51%) 322. (0.00003) RY*( 7) O 11 s( 0.97%)p22.01( 21.28%)d80.41( 77.75%) 323. (0.00001) RY*( 8) O 11 s( 1.57%)p42.27( 66.22%)d20.56( 32.22%) 324. (0.00001) RY*( 9) O 11 s( 1.23%)p 4.57( 5.61%)d75.87( 93.16%) 325. (0.00001) RY*(10) O 11 s( 1.17%)p 8.63( 10.07%)d76.06( 88.76%) 326. (0.00001) RY*(11) O 11 s( 1.14%)p76.22( 87.15%)d10.24( 11.71%) 327. (0.00001) RY*(12) O 11 s( 0.29%)p99.99( 78.96%)d72.23( 20.75%) 328. (0.00000) RY*(13) O 11 s( 99.56%)p 0.00( 0.07%)d 0.00( 0.37%) 329. (0.00146) RY*( 1) O 12 s( 49.98%)p 0.89( 44.65%)d 0.11( 5.38%) 0.0000 -0.0085 0.7069 0.0051 -0.0124 -0.1538 0.0253 0.0374 0.5314 -0.0124 -0.0085 0.3675 0.0540 -0.1112 -0.0039 0.0389 -0.1507 -0.1310 330. (0.00085) RY*( 2) O 12 s( 3.79%)p24.17( 91.69%)d 1.19( 4.51%) 0.0000 -0.0041 0.1947 0.0053 -0.0054 -0.7851 -0.0502 0.0129 -0.1015 -0.0524 0.0009 -0.5333 -0.0181 -0.1354 0.0350 -0.1122 0.1139 0.0063 331. (0.00072) RY*( 3) O 12 s( 3.06%)p29.32( 89.76%)d 2.35( 7.18%) 0.0000 -0.0046 0.1749 -0.0019 -0.0032 0.4710 0.0942 0.0177 0.3668 0.0618 0.0006 -0.7254 -0.0440 0.0604 0.0774 -0.1674 -0.1754 -0.0582 332. (0.00012) RY*( 4) O 12 s( 29.91%)p 2.01( 60.11%)d 0.33( 9.97%) 0.0000 -0.0005 0.5469 0.0021 -0.0066 0.2735 0.0689 0.0067 -0.7022 -0.1424 0.0025 -0.0648 -0.0623 -0.1060 -0.0388 0.1244 -0.0012 -0.2674 333. (0.00005) RY*( 5) O 12 s( 5.19%)p 3.21( 16.67%)d15.06( 78.14%) 334. (0.00003) RY*( 6) O 12 s( 0.32%)p62.08( 19.84%)d99.99( 79.84%) 335. (0.00002) RY*( 7) O 12 s( 0.57%)p18.03( 10.21%)d99.99( 89.22%) 336. (0.00003) RY*( 8) O 12 s( 3.27%)p11.10( 36.29%)d18.49( 60.44%) 337. (0.00002) RY*( 9) O 12 s( 1.01%)p18.77( 18.93%)d79.38( 80.06%) 338. (0.00000) RY*(10) O 12 s( 0.59%)p74.22( 43.91%)d93.82( 55.50%) 339. (0.00001) RY*(11) O 12 s( 2.46%)p29.29( 71.94%)d10.42( 25.60%) 340. (0.00001) RY*(12) O 12 s( 0.06%)p99.99( 96.37%)d59.48( 3.57%) 341. (0.00000) RY*(13) O 12 s( 99.72%)p 0.00( 0.04%)d 0.00( 0.25%) 342. (0.07571) RY*( 1) S 13 s( 3.02%)p 4.28( 12.92%)d27.81( 84.06%) 0.0000 0.0000 -0.0333 0.1706 -0.0027 0.0004 0.0000 -0.0642 0.1225 -0.0269 -0.0009 0.0000 -0.0477 0.0226 -0.0291 0.0006 0.0000 0.1750 -0.2609 0.0836 0.0023 -0.0105 0.3461 0.4049 0.4434 -0.6001 343. (0.06638) RY*( 2) S 13 s( 0.06%)p99.99( 19.84%)d99.99( 80.11%) 0.0000 0.0000 -0.0001 -0.0085 0.0227 -0.0003 0.0000 -0.0651 0.2279 -0.0127 -0.0013 0.0000 0.1575 -0.3314 0.0804 0.0020 0.0000 0.0039 -0.0251 0.0148 -0.0009 0.2965 0.1055 -0.5535 0.6064 0.1671 344. (0.05208) RY*( 3) S 13 s( 0.01%)p99.99( 26.53%)d99.99( 73.45%) 0.0000 0.0000 0.0117 -0.0001 -0.0008 -0.0001 0.0000 -0.1355 0.4400 -0.0108 -0.0060 0.0000 -0.0390 0.1356 -0.0325 -0.0006 0.0000 -0.0595 0.1691 0.0089 -0.0046 -0.4182 -0.6491 -0.1318 0.1924 -0.2896 345. (0.03569) RY*( 4) S 13 s( 0.26%)p 4.13( 1.06%)d99.99( 98.69%) 0.0000 0.0000 -0.0008 0.0484 0.0145 -0.0001 0.0000 0.0009 -0.0794 0.0601 -0.0046 0.0000 0.0015 -0.0099 0.0011 -0.0001 0.0000 0.0009 -0.0199 0.0112 -0.0003 -0.8290 0.4151 -0.1269 0.1611 0.2919 346. (0.02167) RY*( 5) S 13 s( 0.29%)p12.13( 3.50%)d99.99( 96.22%) 0.0000 0.0000 -0.0102 0.0508 -0.0141 0.0003 0.0000 -0.0049 0.0039 -0.0016 -0.0031 0.0000 0.0138 -0.1536 0.0487 -0.0002 0.0000 0.0385 -0.0827 -0.0198 0.0070 0.0130 -0.3328 0.6299 0.3740 0.5608 347. (0.00824) RY*( 6) S 13 s( 0.10%)p99.99( 75.21%)d99.99( 24.69%) 0.0000 0.0000 -0.0074 0.0284 -0.0125 0.0000 0.0000 0.0007 -0.7296 -0.2736 -0.0172 0.0000 -0.0041 -0.1309 0.0070 -0.0050 0.0000 -0.0049 -0.3491 -0.0729 -0.0104 -0.1194 -0.3524 -0.1964 0.1793 -0.1942 348. (0.00474) RY*( 7) S 13 s( 6.59%)p11.85( 78.12%)d 2.32( 15.29%) 0.0000 0.0000 -0.0100 0.2428 -0.0829 -0.0008 0.0000 0.0076 0.3444 0.1350 0.0026 0.0000 -0.0031 -0.4029 -0.0421 -0.0104 0.0000 -0.0031 -0.6724 -0.1666 -0.0166 -0.0849 -0.0837 -0.0625 -0.3659 0.0293 349. (0.00300) RY*( 8) S 13 s( 10.08%)p 8.40( 84.71%)d 0.52( 5.21%) 0.0000 0.0000 -0.0078 0.3147 -0.0413 -0.0001 0.0000 0.0017 -0.1150 -0.0003 -0.0072 0.0000 -0.0149 -0.6976 -0.2422 -0.0119 0.0000 0.0185 0.5021 0.1890 0.0020 -0.0721 -0.0145 0.0952 -0.1114 -0.1587 350. (0.00105) RY*( 9) S 13 s( 73.56%)p 0.32( 23.82%)d 0.04( 2.62%) 0.0000 0.0000 0.0103 0.8428 -0.1587 -0.0016 0.0000 -0.0024 -0.0822 0.1036 -0.0044 0.0000 0.0199 0.3119 0.2536 -0.0178 0.0000 0.0077 0.1339 -0.2007 0.0098 0.0870 -0.0286 -0.1066 0.0383 0.0708 351. (0.00041) RY*(10) S 13 s( 17.48%)p 4.61( 80.67%)d 0.11( 1.85%) 0.0000 0.0000 -0.0077 -0.0406 0.4161 -0.0013 0.0000 -0.0071 -0.0865 0.3474 -0.0276 0.0000 0.0085 -0.0228 -0.3695 0.0172 0.0000 -0.0015 0.1039 -0.7247 0.0650 0.0236 0.0098 0.0278 0.1106 -0.0696 352. (0.00038) RY*(11) S 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0000 0.0026 0.2272 0.5632 -0.0007 0.0000 0.0007 0.1840 -0.7383 0.0360 0.0000 0.0089 0.0583 -0.1377 -0.0190 0.0000 -0.0012 -0.0126 -0.0271 -0.0270 0.0053 0.0676 0.0051 -0.0954 0.1137 353. (0.00025) RY*(12) S 13 s( 27.87%)p 2.48( 68.97%)d 0.11( 3.16%) 0.0000 0.0000 0.0009 0.1863 0.4939 0.0014 0.0000 0.0038 -0.1126 0.4477 -0.0040 0.0000 0.0163 0.1591 -0.2584 -0.0081 0.0000 0.0099 -0.1777 0.5896 -0.0695 0.0557 -0.1211 -0.0906 0.0228 0.0715 354. (0.00012) RY*(13) S 13 s( 23.55%)p 3.08( 72.63%)d 0.16( 3.81%) 0.0000 0.0000 -0.0020 -0.0749 0.4795 0.0054 0.0000 0.0047 -0.0291 0.1541 -0.0007 0.0000 -0.0136 -0.2287 0.7987 -0.0532 0.0000 -0.0007 0.0682 -0.0289 0.0547 -0.0702 -0.0245 0.0726 -0.0837 -0.1425 355. (0.00000) RY*(14) S 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 356. (0.00000) RY*(15) S 13 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 357. (0.00000) RY*(16) S 13 s( 0.04%)p99.99( 99.87%)d 2.04( 0.09%) 358. (0.00000) RY*(17) S 13 s( 0.14%)p99.99( 99.83%)d 0.18( 0.03%) 359. (0.07571) RY*( 1) S 14 s( 2.52%)p 5.41( 13.61%)d33.32( 83.87%) 0.0000 0.0000 -0.0321 0.1554 -0.0001 0.0003 0.0000 -0.1249 0.2242 -0.0488 -0.0019 0.0000 -0.1083 0.1814 -0.0413 -0.0028 0.0000 0.0975 -0.0896 0.0629 -0.0017 -0.6289 0.3858 0.1689 0.1595 -0.4904 360. (0.06681) RY*( 2) S 14 s( 0.22%)p93.77( 20.88%)d99.99( 78.89%) 0.0000 0.0000 -0.0044 0.0444 -0.0153 0.0003 0.0000 0.0575 -0.2320 0.0065 0.0019 0.0000 0.0450 -0.1013 0.0411 -0.0002 0.0000 0.1573 -0.3245 0.0872 0.0002 0.3566 0.4084 0.6261 -0.3113 -0.0777 361. (0.05212) RY*( 3) S 14 s( 0.02%)p99.99( 28.04%)d99.99( 71.94%) 0.0000 0.0000 0.0109 0.0109 0.0008 -0.0001 0.0000 -0.1046 0.3473 -0.0178 -0.0031 0.0000 0.1102 -0.3665 0.0262 0.0048 0.0000 -0.0099 0.0219 0.0265 -0.0021 0.3232 0.1293 0.1864 0.7504 0.0207 362. (0.03554) RY*( 4) S 14 s( 0.31%)p 3.70( 1.15%)d99.99( 98.54%) 0.0000 0.0000 0.0001 0.0526 0.0187 -0.0002 0.0000 -0.0031 -0.0577 0.0643 -0.0055 0.0000 0.0001 0.0441 -0.0369 0.0029 0.0000 0.0015 -0.0208 0.0162 -0.0017 0.1703 0.7526 -0.5996 -0.0091 0.1744 363. (0.02217) RY*( 5) S 14 s( 0.44%)p 8.00( 3.55%)d99.99( 96.01%) 0.0000 0.0000 -0.0081 0.0661 0.0014 0.0002 0.0000 -0.0214 0.0678 0.0082 -0.0044 0.0000 -0.0325 0.1244 -0.0039 -0.0033 0.0000 0.0074 0.1139 -0.0269 0.0053 0.5122 -0.1314 -0.2411 -0.0880 -0.7840 364. (0.00859) RY*( 6) S 14 s( 0.09%)p99.99( 74.64%)d99.99( 25.28%) 0.0000 0.0000 -0.0063 0.0243 -0.0152 0.0000 0.0000 0.0020 -0.5662 -0.2494 -0.0111 0.0000 0.0042 0.5631 0.1508 0.0147 0.0000 0.0025 -0.1322 -0.0766 -0.0022 0.0844 -0.0387 0.0372 0.4924 0.0172 365. (0.00438) RY*( 7) S 14 s( 6.26%)p12.49( 78.18%)d 2.49( 15.57%) 0.0000 0.0000 -0.0082 0.2340 -0.0880 -0.0006 0.0000 0.0099 0.5374 0.2436 0.0010 0.0000 0.0038 0.6308 0.1627 0.0147 0.0000 0.0025 0.0820 -0.0462 0.0050 0.2078 0.0130 0.1795 -0.0874 0.2692 366. (0.00268) RY*( 8) S 14 s( 7.14%)p12.26( 87.56%)d 0.74( 5.30%) 0.0000 0.0000 -0.0089 0.2552 -0.0787 0.0001 0.0000 -0.0029 -0.2355 -0.0714 -0.0056 0.0000 -0.0037 -0.0214 -0.0507 0.0055 0.0000 0.0239 0.8369 0.3330 0.0070 0.0029 0.1284 0.1880 -0.0116 0.0317 367. (0.00094) RY*( 9) S 14 s( 77.99%)p 0.25( 19.72%)d 0.03( 2.29%) 0.0000 0.0000 0.0094 0.8668 -0.1687 -0.0017 0.0000 -0.0051 -0.1237 0.0295 0.0071 0.0000 -0.0147 -0.2292 -0.0250 0.0011 0.0000 -0.0123 -0.1582 -0.3187 0.0279 -0.0293 -0.1191 -0.0792 0.0033 0.0396 368. (0.00037) RY*(10) S 14 s( 57.91%)p 0.69( 40.08%)d 0.03( 2.00%) 0.0000 0.0000 0.0002 0.2196 0.7286 -0.0003 0.0000 -0.0004 0.1480 -0.4757 0.0367 0.0000 -0.0061 -0.0363 0.3571 0.0047 0.0000 -0.0092 -0.0246 0.1470 0.0090 0.0255 -0.0235 -0.0467 -0.1146 0.0593 369. (0.00024) RY*(11) S 14 s( 20.52%)p 3.66( 75.20%)d 0.21( 4.28%) 0.0000 0.0000 -0.0017 0.1523 0.4266 -0.0010 0.0000 -0.0047 -0.1929 0.6939 -0.0037 0.0000 -0.0123 0.0333 -0.1057 0.0219 0.0000 -0.0116 -0.1529 0.4433 -0.0158 -0.0257 -0.1277 -0.0325 0.1546 -0.0298 370. (0.00016) RY*(12) S 14 s( 1.44%)p66.30( 95.21%)d 2.34( 3.36%) 0.0000 0.0000 0.0077 0.1192 -0.0091 0.0044 0.0000 0.0060 0.1354 -0.3720 0.0704 0.0000 -0.0056 0.1554 -0.7837 0.0851 0.0000 0.0025 -0.1908 0.3287 -0.0168 0.1164 -0.0924 -0.0201 -0.0069 0.1050 371. (0.00010) RY*(13) S 14 s( 24.83%)p 2.85( 70.69%)d 0.18( 4.48%) 0.0000 0.0000 -0.0035 -0.0778 0.4922 0.0027 0.0000 0.0040 -0.0578 0.1299 -0.0100 0.0000 0.0035 0.0703 -0.4282 -0.0009 0.0000 0.0118 0.2448 -0.6578 0.0737 0.0201 0.1108 0.1776 0.0244 -0.0002 372. (0.00000) RY*(14) S 14 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 373. (0.00000) RY*(15) S 14 s( 0.08%)p99.99( 99.86%)d 0.74( 0.06%) 374. (0.00000) RY*(16) S 14 s( 0.13%)p99.99( 99.85%)d 0.19( 0.02%) 375. (0.00000) RY*(17) S 14 s( 0.05%)p99.99( 99.87%)d 1.52( 0.08%) 376. (0.00165) RY*( 1) O 15 s( 43.48%)p 1.18( 51.21%)d 0.12( 5.31%) 0.0000 -0.0076 0.6594 0.0040 0.0384 0.5204 -0.0639 0.0001 -0.4149 -0.0376 -0.0078 -0.2477 -0.0264 -0.1053 -0.0803 0.0367 0.1631 -0.0872 377. (0.00102) RY*( 2) O 15 s( 2.46%)p37.83( 93.00%)d 1.85( 4.54%) 0.0000 0.0016 0.1568 0.0013 0.0040 -0.0264 -0.0377 0.0017 -0.3235 -0.0161 0.0013 0.9007 0.1077 -0.0605 0.1925 -0.0260 0.0240 -0.0589 378. (0.00082) RY*( 3) O 15 s( 3.87%)p23.85( 92.39%)d 0.96( 3.74%) 0.0000 -0.0089 0.1966 -0.0027 0.0146 0.4825 -0.0250 -0.0041 0.7898 0.0453 -0.0017 0.2530 0.0209 0.1255 0.0343 -0.0141 0.1163 -0.0819 379. (0.00033) RY*( 4) O 15 s( 38.93%)p 1.48( 57.66%)d 0.09( 3.41%) 0.0000 -0.0013 0.6239 0.0027 0.0118 -0.6938 -0.1526 -0.0004 0.2617 0.0471 -0.0049 -0.0331 -0.0077 -0.0674 -0.0840 0.0548 0.1116 -0.0838 380. (0.00006) RY*( 5) O 15 s( 0.38%)p89.80( 33.76%)d99.99( 65.86%) 381. (0.00005) RY*( 6) O 15 s( 0.12%)p79.93( 9.62%)d99.99( 90.26%) 382. (0.00004) RY*( 7) O 15 s( 4.69%)p 3.88( 18.17%)d16.46( 77.14%) 383. (0.00002) RY*( 8) O 15 s( 0.87%)p25.81( 22.33%)d88.76( 76.80%) 384. (0.00001) RY*( 9) O 15 s( 0.75%)p 4.06( 3.02%)d99.99( 96.23%) 385. (0.00001) RY*(10) O 15 s( 0.00%)p 1.00( 46.42%)d 1.15( 53.58%) 386. (0.00001) RY*(11) O 15 s( 4.54%)p19.28( 87.49%)d 1.76( 7.97%) 387. (0.00000) RY*(12) O 15 s( 99.60%)p 0.00( 0.15%)d 0.00( 0.25%) 388. (0.00001) RY*(13) O 15 s( 0.25%)p99.99( 85.14%)d58.40( 14.61%) 389. (0.00136) RY*( 1) O 16 s( 52.77%)p 0.77( 40.48%)d 0.13( 6.75%) 0.0000 -0.0065 0.7264 0.0042 0.0392 0.3663 -0.0614 -0.0069 0.0406 0.0319 -0.0004 0.5097 0.0531 -0.0255 0.1475 -0.0217 0.1802 -0.1101 390. (0.00077) RY*( 2) O 16 s( 1.25%)p73.77( 92.06%)d 5.36( 6.69%) 0.0000 -0.0036 0.1115 -0.0052 0.0085 0.3015 0.0573 0.0022 0.7619 0.1140 0.0011 -0.4807 -0.0419 0.1529 -0.0685 0.0580 0.1656 -0.0898 391. (0.00063) RY*( 3) O 16 s( 8.25%)p10.56( 87.14%)d 0.56( 4.61%) 0.0000 -0.0089 0.2871 0.0016 0.0180 0.3387 -0.0239 -0.0027 -0.5906 -0.0087 0.0061 -0.6366 -0.0405 -0.1367 -0.0835 0.0494 0.0770 -0.1098 392. (0.00021) RY*( 4) O 16 s( 24.75%)p 2.91( 72.11%)d 0.13( 3.14%) 0.0000 0.0001 0.4975 0.0029 0.0050 -0.7938 -0.1583 0.0017 0.0629 -0.0115 -0.0011 -0.2369 -0.0754 0.0467 0.0894 0.0200 0.1192 -0.0816 393. (0.00006) RY*( 5) O 16 s( 0.53%)p50.98( 27.08%)d99.99( 72.39%) 394. (0.00004) RY*( 6) O 16 s( 1.74%)p10.84( 18.90%)d45.53( 79.36%) 395. (0.00004) RY*( 7) O 16 s( 2.16%)p14.55( 31.40%)d30.80( 66.44%) 396. (0.00001) RY*( 8) O 16 s( 1.10%)p66.37( 73.07%)d23.46( 25.83%) 397. (0.00001) RY*( 9) O 16 s( 1.08%)p 7.15( 7.72%)d84.51( 91.20%) 398. (0.00002) RY*(10) O 16 s( 0.77%)p23.86( 18.44%)d99.99( 80.79%) 399. (0.00000) RY*(11) O 16 s( 99.73%)p 0.00( 0.07%)d 0.00( 0.20%) 400. (0.00001) RY*(12) O 16 s( 4.73%)p16.17( 76.43%)d 3.99( 18.84%) 401. (0.00000) RY*(13) O 16 s( 1.08%)p51.53( 55.47%)d40.36( 43.45%) 402. (0.00143) RY*( 1) F 17 s( 44.89%)p 1.18( 52.96%)d 0.05( 2.15%) 0.0000 -0.0008 0.6700 -0.0008 0.0005 0.1104 -0.0192 0.0009 0.4127 -0.0334 -0.0037 -0.5836 0.0703 -0.0253 0.0303 0.1186 0.0402 -0.0657 403. (0.00024) RY*( 2) F 17 s( 0.41%)p99.99( 96.87%)d 6.67( 2.72%) 0.0000 0.0007 0.0636 0.0052 -0.0020 0.2389 0.1122 -0.0029 0.6838 0.1514 -0.0016 0.6275 0.1221 -0.0010 -0.0946 0.0874 -0.0149 -0.1019 404. (0.00016) RY*( 3) F 17 s( 0.49%)p99.99( 87.41%)d24.60( 12.10%) 0.0000 0.0001 0.0701 0.0021 0.0058 -0.8544 -0.2401 -0.0007 0.2661 0.0263 0.0024 0.1210 -0.0157 -0.1354 0.2673 0.0577 -0.0862 0.1429 405. (0.00005) RY*( 4) F 17 s( 19.81%)p 1.51( 29.85%)d 2.54( 50.34%) 406. (0.00004) RY*( 5) F 17 s( 0.16%)p99.99( 17.38%)d99.99( 82.46%) 407. (0.00002) RY*( 6) F 17 s( 5.20%)p 7.37( 38.36%)d10.85( 56.44%) 408. (0.00002) RY*( 7) F 17 s( 19.29%)p 0.44( 8.51%)d 3.74( 72.20%) 409. (0.00001) RY*( 8) F 17 s( 3.08%)p25.90( 79.65%)d 5.62( 17.28%) 410. (0.00000) RY*( 9) F 17 s( 0.01%)p99.99( 5.01%)d99.99( 94.97%) 411. (0.00000) RY*(10) F 17 s( 99.88%)p 0.00( 0.02%)d 0.00( 0.10%) 412. (0.00001) RY*(11) F 17 s( 1.65%)p52.82( 87.38%)d 6.63( 10.96%) 413. (0.00000) RY*(12) F 17 s( 2.31%)p 2.07( 4.77%)d40.30( 92.92%) 414. (0.00001) RY*(13) F 17 s( 2.82%)p32.60( 91.95%)d 1.85( 5.22%) 415. (0.00150) RY*( 1) F 18 s( 44.08%)p 1.23( 54.06%)d 0.04( 1.87%) 0.0000 -0.0007 0.6639 -0.0009 0.0016 0.2848 -0.0328 0.0020 0.1706 -0.0381 -0.0026 -0.6524 0.0471 -0.0202 0.0763 0.0597 -0.0030 -0.0941 416. (0.00023) RY*( 2) F 18 s( 0.72%)p99.99( 95.07%)d 5.80( 4.21%) 0.0000 0.0008 0.0850 0.0051 -0.0027 0.2109 0.1226 0.0030 -0.9200 -0.2077 0.0015 -0.0400 -0.0027 0.0404 -0.0390 0.1405 0.1209 -0.0675 417. (0.00015) RY*( 3) F 18 s( 1.01%)p90.00( 91.02%)d 7.88( 7.97%) 0.0000 0.0003 0.1005 0.0042 0.0035 -0.8363 -0.2091 -0.0022 -0.2510 0.0296 0.0030 -0.3158 -0.0586 0.0344 0.1695 -0.0939 -0.2014 0.0205 418. (0.00004) RY*( 4) F 18 s( 2.32%)p 5.24( 12.16%)d36.85( 85.52%) 419. (0.00003) RY*( 5) F 18 s( 38.34%)p 1.35( 51.74%)d 0.26( 9.92%) 420. (0.00003) RY*( 6) F 18 s( 1.11%)p14.66( 16.22%)d74.70( 82.67%) 421. (0.00003) RY*( 7) F 18 s( 0.11%)p99.99( 17.71%)d99.99( 82.18%) 422. (0.00001) RY*( 8) F 18 s( 0.00%)p 1.00( 89.29%)d 0.12( 10.71%) 423. (0.00000) RY*( 9) F 18 s( 1.83%)p 5.29( 9.70%)d48.24( 88.47%) 424. (0.00000) RY*(10) F 18 s( 99.87%)p 0.00( 0.06%)d 0.00( 0.07%) 425. (0.00001) RY*(11) F 18 s( 6.21%)p12.18( 75.62%)d 2.93( 18.18%) 426. (0.00000) RY*(12) F 18 s( 0.01%)p99.99( 2.29%)d99.99( 97.70%) 427. (0.00000) RY*(13) F 18 s( 4.38%)p19.44( 85.21%)d 2.38( 10.41%) 428. (0.00262) RY*( 1) N 19 s( 56.66%)p 0.73( 41.51%)d 0.03( 1.82%) 0.0000 -0.0079 0.7527 -0.0027 0.0047 0.3136 0.0098 0.0017 0.5571 0.0499 0.0091 -0.0564 0.0234 -0.0615 0.0633 -0.1007 -0.0092 0.0147 429. (0.00217) RY*( 2) N 19 s( 1.77%)p53.12( 93.98%)d 2.40( 4.25%) 0.0000 -0.0022 0.1330 -0.0021 -0.0192 0.6046 -0.0051 0.0201 -0.4529 0.0052 -0.0307 0.6058 0.0177 0.0443 0.0879 0.0705 0.1154 0.1207 430. (0.00151) RY*( 3) N 19 s( 14.36%)p 5.42( 77.88%)d 0.54( 7.76%) 0.0000 -0.0103 0.3786 -0.0098 0.0070 0.0206 -0.0042 -0.0067 -0.6512 0.0402 0.0014 -0.5929 0.0310 -0.1744 0.0837 -0.1783 0.0289 0.0872 431. (0.00114) RY*( 4) N 19 s( 15.15%)p 5.02( 76.13%)d 0.58( 8.72%) 0.0000 -0.0062 0.3892 -0.0023 -0.0041 -0.7067 0.0583 0.0125 -0.1297 0.0342 0.0029 0.4900 -0.0137 -0.2028 0.0559 -0.0942 0.1178 0.1421 432. (0.00047) RY*( 5) N 19 s( 0.03%)p99.99( 3.63%)d99.99( 96.33%) 0.0000 0.0015 0.0182 -0.0037 -0.0239 -0.0636 -0.0075 0.0225 0.0658 -0.0193 -0.0372 -0.1583 -0.0054 0.0763 0.4677 0.5636 0.6490 0.0056 433. (0.00031) RY*( 6) N 19 s( 0.40%)p10.48( 4.22%)d99.99( 95.37%) 0.0000 0.0047 0.0633 -0.0003 -0.0053 -0.0675 0.0628 0.0064 0.0267 -0.0685 -0.0095 -0.0966 0.1373 0.4848 -0.2195 0.1575 -0.0781 0.7997 434. (0.00025) RY*( 7) N 19 s( 8.07%)p 0.46( 3.69%)d10.93( 88.24%) 0.0000 0.0293 0.2823 -0.0120 0.0040 -0.0706 -0.0325 -0.0038 -0.1524 0.0669 0.0005 -0.0044 0.0554 0.1337 -0.6243 0.5635 -0.0500 -0.3933 435. (0.00014) RY*( 8) N 19 s( 0.79%)p26.07( 20.62%)d99.37( 78.59%) 0.0000 -0.0052 0.0829 0.0318 -0.0016 -0.0652 0.3599 -0.0313 -0.0765 0.1952 -0.0196 0.0145 -0.1639 0.1659 0.4850 0.3259 -0.6400 -0.0852 436. (0.00010) RY*( 9) N 19 s( 0.03%)p99.99( 96.99%)d99.99( 2.98%) 437. (0.00007) RY*(10) N 19 s( 0.47%)p54.27( 25.69%)d99.99( 73.84%) 438. (0.00001) RY*(11) N 19 s( 2.75%)p26.35( 72.38%)d 9.05( 24.88%) 439. (0.00000) RY*(12) N 19 s( 99.54%)p 0.00( 0.33%)d 0.00( 0.13%) 440. (0.00001) RY*(13) N 19 s( 0.08%)p99.99( 83.65%)d99.99( 16.27%) 441. (0.00145) RY*( 1) O 20 s( 52.22%)p 0.83( 43.24%)d 0.09( 4.54%) 0.0000 -0.0092 0.7226 0.0067 -0.0330 -0.2205 0.0484 -0.0059 0.0645 0.0201 -0.0199 -0.6126 -0.0052 0.0113 0.1904 0.0159 0.0781 0.0515 442. (0.00104) RY*( 2) O 20 s( 4.21%)p21.92( 92.28%)d 0.83( 3.51%) 0.0000 -0.0035 0.2051 0.0033 -0.0136 -0.3682 -0.0224 -0.0032 -0.8363 -0.0631 -0.0097 0.2853 0.0417 0.1253 -0.0024 0.0998 0.0409 -0.0880 443. (0.00059) RY*( 3) O 20 s( 3.26%)p26.78( 87.32%)d 2.89( 9.42%) 0.0000 -0.0043 0.1805 -0.0033 -0.0102 -0.5996 -0.0625 -0.0006 0.4896 0.0549 -0.0074 0.5144 0.0482 -0.0686 0.0994 -0.1006 0.1945 -0.1779 444. (0.00011) RY*( 4) O 20 s( 27.72%)p 2.12( 58.91%)d 0.48( 13.36%) 0.0000 0.0010 0.5265 -0.0013 -0.0004 0.5355 0.0974 -0.0044 0.0691 0.0571 -0.0108 0.5025 0.1792 0.1337 0.1767 0.1109 -0.1572 0.2180 445. (0.00006) RY*( 5) O 20 s( 6.79%)p 2.54( 17.23%)d11.20( 75.99%) 446. (0.00001) RY*( 6) O 20 s( 0.66%)p99.99( 99.18%)d 0.24( 0.16%) 447. (0.00001) RY*( 7) O 20 s( 1.74%)p56.54( 98.19%)d 0.04( 0.07%) 448. (0.00001) RY*( 8) O 20 s( 0.01%)p 1.00( 78.06%)d 0.28( 21.94%) 449. (0.00002) RY*( 9) O 20 s( 2.74%)p 3.24( 8.88%)d32.22( 88.38%) 450. (0.00002) RY*(10) O 20 s( 0.03%)p99.99( 3.84%)d99.99( 96.13%) 451. (0.00002) RY*(11) O 20 s( 0.46%)p15.04( 6.94%)d99.99( 92.60%) 452. (0.00001) RY*(12) O 20 s( 0.46%)p13.77( 6.30%)d99.99( 93.24%) 453. (0.00000) RY*(13) O 20 s( 99.62%)p 0.00( 0.04%)d 0.00( 0.35%) 454. (0.00150) RY*( 1) O 21 s( 50.81%)p 0.87( 44.33%)d 0.10( 4.86%) 0.0000 -0.0095 0.7127 0.0076 -0.0006 0.3764 0.0188 -0.0362 -0.4283 0.0306 0.0171 0.3393 0.0151 -0.0696 0.0417 -0.1471 -0.1412 -0.0213 455. (0.00108) RY*( 2) O 21 s( 4.25%)p21.71( 92.27%)d 0.82( 3.48%) 0.0000 -0.0038 0.2061 0.0050 0.0004 -0.5621 -0.0395 -0.0158 -0.5706 -0.0183 0.0071 -0.5271 -0.0329 0.0833 -0.0653 0.0528 -0.1016 -0.1025 456. (0.00068) RY*( 3) O 21 s( 1.16%)p77.38( 90.06%)d 7.54( 8.78%) 0.0000 -0.0031 0.1078 -0.0025 0.0005 -0.6873 -0.0468 -0.0095 0.1302 0.0009 0.0062 0.6313 0.1021 0.1626 -0.0497 -0.2033 -0.0588 0.1186 457. (0.00007) RY*( 4) O 21 s( 37.51%)p 1.49( 55.90%)d 0.18( 6.59%) 458. (0.00005) RY*( 5) O 21 s( 1.28%)p13.97( 17.84%)d63.34( 80.88%) 459. (0.00001) RY*( 6) O 21 s( 1.14%)p84.03( 95.83%)d 2.66( 3.03%) 460. (0.00001) RY*( 7) O 21 s( 0.69%)p99.99( 75.72%)d34.43( 23.60%) 461. (0.00001) RY*( 8) O 21 s( 1.30%)p 7.30( 9.47%)d68.87( 89.24%) 462. (0.00001) RY*( 9) O 21 s( 0.50%)p 4.65( 2.33%)d99.99( 97.17%) 463. (0.00001) RY*(10) O 21 s( 0.43%)p20.94( 9.00%)d99.99( 90.57%) 464. (0.00002) RY*(11) O 21 s( 0.97%)p99.99( 98.69%)d 0.35( 0.34%) 465. (0.00000) RY*(12) O 21 s( 99.63%)p 0.00( 0.03%)d 0.00( 0.34%) 466. (0.00001) RY*(13) O 21 s( 0.25%)p35.71( 8.96%)d99.99( 90.79%) 467. (0.07531) RY*( 1) S 22 s( 3.20%)p 4.40( 14.10%)d25.80( 82.69%) 0.0000 0.0000 -0.0314 0.1762 -0.0007 0.0003 0.0000 0.1585 -0.2444 0.0748 0.0005 0.0000 -0.0516 0.1266 0.0036 -0.0026 0.0000 -0.1013 0.1281 -0.0719 0.0026 0.2128 0.6894 0.3218 -0.4500 -0.0188 468. (0.06547) RY*( 2) S 22 s( 0.04%)p99.99( 22.50%)d99.99( 77.47%) 0.0000 0.0000 0.0041 -0.0075 0.0168 -0.0004 0.0000 -0.0173 0.0397 -0.0283 0.0011 0.0000 -0.1505 0.4177 -0.0490 -0.0048 0.0000 0.0739 -0.1148 0.0639 -0.0008 0.4395 -0.3851 0.6468 0.1204 -0.0191 469. (0.05088) RY*( 3) S 22 s( 0.03%)p99.99( 26.01%)d99.99( 73.96%) 0.0000 0.0000 0.0147 0.0056 -0.0012 -0.0001 0.0000 -0.0899 0.2773 -0.0009 -0.0062 0.0000 -0.0645 0.1988 -0.0023 -0.0021 0.0000 -0.1045 0.3448 -0.0400 -0.0033 -0.3010 -0.3810 0.0178 -0.6978 -0.1292 470. (0.03404) RY*( 4) S 22 s( 0.55%)p 2.33( 1.29%)d99.99( 98.16%) 0.0000 0.0000 -0.0011 0.0721 0.0183 -0.0001 0.0000 0.0077 -0.0507 0.0038 0.0004 0.0000 0.0061 -0.0660 0.0172 -0.0006 0.0000 -0.0053 -0.0635 0.0380 -0.0056 0.3713 -0.0556 -0.2676 -0.0472 -0.8757 471. (0.02483) RY*( 5) S 22 s( 0.08%)p63.44( 5.09%)d99.99( 94.82%) 0.0000 0.0000 -0.0075 0.0266 -0.0064 0.0003 0.0000 0.0312 -0.0733 0.0471 -0.0011 0.0000 -0.0181 0.1588 -0.0310 0.0009 0.0000 -0.0005 -0.1175 0.0453 -0.0054 -0.7135 0.1537 0.3868 0.2685 -0.4403 472. (0.00847) RY*( 6) S 22 s( 0.42%)p99.99( 74.16%)d60.69( 25.42%) 0.0000 0.0000 -0.0077 0.0613 -0.0194 0.0000 0.0000 -0.0036 -0.4804 -0.1342 -0.0136 0.0000 0.0034 -0.4916 -0.2027 -0.0098 0.0000 -0.0026 -0.4375 -0.1350 -0.0121 -0.0886 -0.3003 0.2082 -0.3349 0.0269 473. (0.00433) RY*( 7) S 22 s( 6.85%)p11.20( 76.69%)d 2.40( 16.46%) 0.0000 0.0000 -0.0072 0.2482 -0.0824 -0.0006 0.0000 -0.0041 -0.5723 -0.1819 -0.0145 0.0000 0.0116 0.5768 0.2498 0.0045 0.0000 0.0027 -0.0887 0.0540 -0.0095 -0.0971 -0.1431 -0.3533 -0.0165 0.0980 474. (0.00270) RY*( 8) S 22 s( 6.93%)p12.67( 87.88%)d 0.75( 5.18%) 0.0000 0.0000 -0.0072 0.2539 -0.0694 0.0002 0.0000 0.0154 0.4521 0.2112 -0.0015 0.0000 0.0078 0.1950 0.1144 0.0002 0.0000 -0.0155 -0.7084 -0.2761 -0.0096 -0.0207 0.0974 -0.1230 -0.1550 0.0525 475. (0.00090) RY*( 9) S 22 s( 73.95%)p 0.30( 22.33%)d 0.05( 3.73%) 0.0000 0.0000 0.0081 0.8382 -0.1918 -0.0025 0.0000 0.0100 0.1603 -0.1246 0.0186 0.0000 -0.0111 -0.2713 0.1428 -0.0109 0.0000 0.0139 0.1880 0.2274 -0.0117 -0.0038 -0.0864 0.1229 0.1162 0.0347 476. (0.00036) RY*(10) S 22 s( 60.95%)p 0.62( 37.64%)d 0.02( 1.42%) 0.0000 0.0000 -0.0004 0.2596 0.7362 0.0003 0.0000 0.0008 0.0686 -0.3699 0.0083 0.0000 -0.0030 0.0868 -0.2828 0.0379 0.0000 0.0083 0.0709 -0.3750 -0.0047 -0.0177 0.0293 -0.0549 0.0999 -0.0004 477. (0.00027) RY*(11) S 22 s( 10.94%)p 7.83( 85.59%)d 0.32( 3.48%) 0.0000 0.0000 -0.0058 -0.1478 0.2958 -0.0015 0.0000 -0.0029 -0.0024 -0.1255 0.0258 0.0000 -0.0105 -0.1976 0.8807 -0.0449 0.0000 0.0066 -0.0075 -0.1489 0.0191 -0.0056 -0.0311 0.1786 -0.0265 -0.0339 478. (0.00020) RY*(12) S 22 s( 12.92%)p 6.38( 82.42%)d 0.36( 4.66%) 0.0000 0.0000 0.0069 0.1962 0.3011 0.0012 0.0000 0.0052 -0.2299 0.8470 -0.0859 0.0000 -0.0041 -0.0407 0.0239 0.0249 0.0000 0.0135 0.1542 -0.1395 0.0163 -0.0031 -0.1962 -0.0158 0.0808 0.0371 479. (0.00011) RY*(13) S 22 s( 22.83%)p 3.18( 72.72%)d 0.20( 4.45%) 0.0000 0.0000 -0.0046 -0.0171 0.4775 0.0031 0.0000 0.0061 0.0521 0.0594 0.0410 0.0000 0.0049 0.0013 -0.0103 0.0398 0.0000 -0.0049 -0.2544 0.8055 -0.0628 -0.0327 0.0588 -0.0441 -0.1839 0.0653 480. (0.00000) RY*(14) S 22 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 481. (0.00000) RY*(15) S 22 s( 0.01%)p99.99( 99.92%)d 7.36( 0.07%) 482. (0.00000) RY*(16) S 22 s( 0.06%)p99.99( 99.90%)d 0.60( 0.04%) 483. (0.00000) RY*(17) S 22 s( 0.20%)p99.99( 99.75%)d 0.26( 0.05%) 484. (0.07705) RY*( 1) S 23 s( 3.03%)p 5.24( 15.84%)d26.81( 81.13%) 0.0000 0.0000 0.0337 0.1707 0.0006 -0.0003 0.0000 -0.1404 0.1935 -0.1032 0.0031 0.0000 -0.0017 -0.0035 -0.0163 0.0010 0.0000 0.1359 -0.2593 0.0684 0.0005 0.1621 -0.4499 -0.2597 0.7033 0.1433 485. (0.06770) RY*( 2) S 23 s( 0.03%)p99.99( 22.27%)d99.99( 77.70%) 0.0000 0.0000 0.0011 0.0057 0.0163 -0.0003 0.0000 -0.1243 0.2744 -0.0829 -0.0004 0.0000 -0.0427 0.1609 0.0064 -0.0029 0.0000 -0.1078 0.2906 -0.0355 -0.0030 0.1522 -0.6302 0.3204 -0.2081 -0.4589 486. (0.05102) RY*( 3) S 23 s( 0.04%)p99.99( 26.83%)d99.99( 73.13%) 0.0000 0.0000 0.0172 0.0114 -0.0017 -0.0001 0.0000 0.0135 -0.0652 0.0214 -0.0012 0.0000 -0.1511 0.4877 -0.0053 -0.0077 0.0000 0.0165 -0.0465 0.0121 0.0011 -0.0296 0.0879 0.7244 0.2573 0.3629 487. (0.03539) RY*( 4) S 23 s( 0.64%)p 1.62( 1.04%)d99.99( 98.32%) 0.0000 0.0000 0.0019 0.0785 -0.0163 0.0001 0.0000 -0.0129 0.0006 0.0227 -0.0045 0.0000 -0.0015 0.0879 -0.0274 0.0028 0.0000 0.0003 0.0279 -0.0208 0.0023 -0.9612 -0.1717 -0.0557 0.1095 -0.1215 488. (0.02217) RY*( 5) S 23 s( 0.21%)p17.92( 3.74%)d99.99( 96.06%) 0.0000 0.0000 0.0108 0.0433 0.0098 -0.0002 0.0000 -0.0126 -0.1076 0.0257 -0.0044 0.0000 -0.0096 0.0395 -0.0173 0.0015 0.0000 0.0370 -0.1468 -0.0019 0.0082 0.0682 0.4062 0.1441 0.4137 -0.7739 489. (0.00835) RY*( 6) S 23 s( 0.88%)p84.09( 73.83%)d28.80( 25.29%) 0.0000 0.0000 0.0090 0.0907 0.0217 0.0003 0.0000 -0.0002 0.0541 0.0204 0.0010 0.0000 -0.0010 0.8038 0.2869 0.0215 0.0000 -0.0059 -0.0452 0.0639 -0.0068 0.0712 0.0947 -0.4577 -0.1558 -0.0711 490. (0.00440) RY*( 7) S 23 s( 6.98%)p11.01( 76.87%)d 2.31( 16.15%) 0.0000 0.0000 0.0093 0.2446 0.0994 0.0007 0.0000 -0.0021 -0.0103 0.0450 -0.0010 0.0000 -0.0069 0.0076 -0.1479 0.0135 0.0000 -0.0072 -0.8090 -0.2995 -0.0127 -0.0066 -0.1384 0.1145 -0.3535 -0.0653 491. (0.00271) RY*( 8) S 23 s( 5.67%)p15.62( 88.62%)d 1.01( 5.70%) 0.0000 0.0000 0.0050 0.2291 0.0651 -0.0001 0.0000 -0.0232 -0.8381 -0.4063 -0.0046 0.0000 -0.0057 0.0472 -0.0478 0.0085 0.0000 0.0046 0.0979 0.0631 -0.0040 0.0584 -0.2244 -0.0396 -0.0265 -0.0320 492. (0.00081) RY*( 9) S 23 s( 76.07%)p 0.26( 20.14%)d 0.05( 3.79%) 0.0000 0.0000 -0.0108 0.8408 0.2315 0.0021 0.0000 0.0079 0.1841 0.1359 -0.0095 0.0000 -0.0109 -0.0411 -0.2364 0.0056 0.0000 0.0199 0.2990 0.0370 -0.0050 0.0352 0.1794 0.0074 -0.0375 0.0547 493. (0.00038) RY*(10) S 23 s( 60.98%)p 0.62( 37.86%)d 0.02( 1.16%) 0.0000 0.0000 -0.0003 -0.3548 0.6957 -0.0003 0.0000 -0.0064 0.0075 0.0221 0.0165 0.0000 0.0001 0.1561 -0.5725 0.0251 0.0000 -0.0073 0.0070 0.1559 0.0231 -0.0019 -0.0092 -0.1056 0.0186 -0.0071 494. (0.00020) RY*(11) S 23 s( 10.25%)p 8.33( 85.43%)d 0.42( 4.32%) 0.0000 0.0000 -0.0070 0.0736 0.3115 -0.0007 0.0000 -0.0057 0.0240 0.0412 0.0138 0.0000 -0.0005 -0.1792 0.4555 0.0081 0.0000 -0.0090 -0.2184 0.7500 -0.0432 -0.0603 -0.0426 0.1566 -0.1106 -0.0322 495. (0.00015) RY*(12) S 23 s( 4.77%)p18.57( 88.55%)d 1.40( 6.68%) 0.0000 0.0000 0.0056 -0.0227 0.2171 -0.0036 0.0000 -0.0148 -0.3371 0.8007 -0.0789 0.0000 0.0061 -0.0354 0.2429 -0.0009 0.0000 -0.0041 0.0955 -0.2326 0.0269 0.0658 -0.2224 -0.0237 0.1115 -0.0048 496. (0.00006) RY*(13) S 23 s( 30.02%)p 2.25( 67.44%)d 0.08( 2.54%) 497. (0.00000) RY*(14) S 23 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 498. (0.00000) RY*(15) S 23 s( 0.06%)p99.99( 99.90%)d 0.78( 0.04%) 499. (0.00000) RY*(16) S 23 s( 0.06%)p99.99( 99.89%)d 0.80( 0.05%) 500. (0.00000) RY*(17) S 23 s( 0.24%)p99.99( 99.74%)d 0.12( 0.03%) 501. (0.00153) RY*( 1) O 24 s( 46.20%)p 1.04( 48.24%)d 0.12( 5.55%) 0.0000 -0.0085 0.6797 0.0041 -0.0002 0.0708 -0.0025 0.0332 0.6826 -0.0305 0.0203 -0.0602 -0.0733 0.0047 0.0095 0.1019 -0.1842 -0.1054 502. (0.00074) RY*( 2) O 24 s( 0.80%)p99.99( 94.62%)d 5.68( 4.57%) 0.0000 -0.0089 0.0891 -0.0049 -0.0008 -0.2698 -0.0327 0.0114 0.0123 0.0020 0.0030 0.9324 0.0511 -0.0919 -0.0012 0.1568 -0.0296 0.1086 503. (0.00066) RY*( 3) O 24 s( 1.51%)p61.04( 92.10%)d 4.24( 6.40%) 0.0000 -0.0011 0.1228 0.0017 0.0029 0.9008 0.0719 0.0032 -0.1801 -0.0449 0.0017 0.2636 0.0211 0.2137 0.1095 0.0395 0.0513 0.0459 504. (0.00035) RY*( 4) O 24 s( 38.17%)p 1.50( 57.19%)d 0.12( 4.64%) 0.0000 -0.0010 0.6178 0.0040 -0.0031 -0.1768 -0.0192 0.0118 -0.6937 -0.2031 0.0066 -0.1206 -0.0556 -0.0499 0.0019 0.1284 -0.1466 -0.0770 505. (0.00006) RY*( 5) O 24 s( 0.19%)p99.99( 22.67%)d99.99( 77.14%) 506. (0.00004) RY*( 6) O 24 s( 0.26%)p99.99( 28.27%)d99.99( 71.47%) 507. (0.00004) RY*( 7) O 24 s( 3.70%)p 5.79( 21.44%)d20.22( 74.86%) 508. (0.00002) RY*( 8) O 24 s( 2.93%)p 3.83( 11.22%)d29.27( 85.85%) 509. (0.00001) RY*( 9) O 24 s( 3.51%)p23.05( 80.92%)d 4.43( 15.57%) 510. (0.00002) RY*(10) O 24 s( 1.87%)p13.81( 25.81%)d38.69( 72.32%) 511. (0.00000) RY*(11) O 24 s( 99.69%)p 0.00( 0.13%)d 0.00( 0.18%) 512. (0.00001) RY*(12) O 24 s( 0.88%)p60.75( 53.37%)d52.08( 45.75%) 513. (0.00001) RY*(13) O 24 s( 0.22%)p99.99( 64.35%)d99.99( 35.42%) 514. (0.00136) RY*( 1) O 25 s( 54.88%)p 0.69( 38.13%)d 0.13( 6.99%) 0.0000 -0.0075 0.7408 0.0042 -0.0047 0.2983 0.0362 0.0321 0.1685 -0.0987 0.0225 0.5011 0.0145 0.0429 0.0343 0.2123 -0.1231 0.0818 515. (0.00071) RY*( 2) O 25 s( 0.85%)p99.99( 92.34%)d 8.00( 6.81%) 0.0000 -0.0014 0.0922 0.0023 0.0023 0.5137 0.0479 0.0045 0.5369 0.0229 -0.0012 -0.6005 -0.0879 0.1009 0.0674 -0.0596 -0.1038 -0.1976 516. (0.00066) RY*( 3) O 25 s( 7.62%)p11.41( 86.97%)d 0.71( 5.41%) 0.0000 -0.0102 0.2759 -0.0006 0.0014 -0.7669 -0.0440 0.0115 0.5007 -0.0200 0.0121 -0.1683 0.0004 -0.1445 -0.0577 0.0879 -0.1389 -0.0532 517. (0.00018) RY*( 4) O 25 s( 25.08%)p 2.90( 72.62%)d 0.09( 2.29%) 0.0000 0.0025 0.5008 0.0068 0.0004 -0.1028 -0.0794 0.0034 -0.6091 -0.1199 0.0017 -0.5481 -0.1534 0.1032 0.0329 0.0665 -0.0348 0.0746 518. (0.00004) RY*( 5) O 25 s( 0.04%)p99.99( 23.49%)d99.99( 76.46%) 519. (0.00005) RY*( 6) O 25 s( 0.19%)p99.99( 19.26%)d99.99( 80.55%) 520. (0.00002) RY*( 7) O 25 s( 5.27%)p 0.57( 3.01%)d17.42( 91.73%) 521. (0.00003) RY*( 8) O 25 s( 0.36%)p99.99( 53.80%)d99.99( 45.83%) 522. (0.00002) RY*( 9) O 25 s( 1.65%)p17.19( 28.32%)d42.49( 70.03%) 523. (0.00000) RY*(10) O 25 s( 3.92%)p16.84( 66.09%)d 7.64( 29.99%) 524. (0.00000) RY*(11) O 25 s( 0.00%)p 1.00( 41.41%)d 1.41( 58.59%) 525. (0.00001) RY*(12) O 25 s( 0.42%)p99.99( 74.69%)d58.98( 24.89%) 526. (0.00000) RY*(13) O 25 s( 99.64%)p 0.00( 0.21%)d 0.00( 0.15%) 527. (0.00146) RY*( 1) F 26 s( 43.82%)p 1.24( 54.32%)d 0.04( 1.86%) 0.0000 -0.0008 0.6620 -0.0012 -0.0027 -0.5096 0.0591 0.0001 -0.0560 -0.0042 0.0013 0.5252 -0.0322 -0.0224 0.1135 0.0201 -0.0603 -0.0339 528. (0.00022) RY*( 2) F 26 s( 0.82%)p99.99( 95.41%)d 4.58( 3.76%) 0.0000 0.0007 0.0906 0.0047 -0.0009 0.7422 0.1747 -0.0004 -0.0171 0.0091 -0.0044 0.5857 0.1714 -0.1053 -0.0250 0.0361 -0.1288 0.0896 529. (0.00015) RY*( 3) F 26 s( 0.63%)p99.99( 90.28%)d14.39( 9.09%) 0.0000 0.0000 0.0790 0.0082 0.0029 0.1178 0.0019 0.0046 -0.9138 -0.2108 0.0004 -0.0879 -0.0410 0.1137 0.0710 -0.1783 0.1177 -0.1651 530. (0.00004) RY*( 4) F 26 s( 4.70%)p 3.37( 15.85%)d16.89( 79.44%) 531. (0.00005) RY*( 5) F 26 s( 7.29%)p 2.69( 19.64%)d10.02( 73.07%) 532. (0.00002) RY*( 6) F 26 s( 1.69%)p 8.88( 15.03%)d49.23( 83.28%) 533. (0.00001) RY*( 7) F 26 s( 39.23%)p 0.87( 34.10%)d 0.68( 26.67%) 534. (0.00001) RY*( 8) F 26 s( 0.50%)p99.99( 92.60%)d13.75( 6.90%) 535. (0.00001) RY*( 9) F 26 s( 0.21%)p99.99( 84.83%)d71.98( 14.97%) 536. (0.00000) RY*(10) F 26 s( 0.25%)p99.99( 63.75%)d99.99( 36.01%) 537. (0.00001) RY*(11) F 26 s( 0.33%)p83.76( 27.53%)d99.99( 72.14%) 538. (0.00001) RY*(12) F 26 s( 0.63%)p10.71( 6.77%)d99.99( 92.60%) 539. (0.00000) RY*(13) F 26 s( 99.89%)p 0.00( 0.03%)d 0.00( 0.08%) 540. (0.00147) RY*( 1) F 27 s( 45.42%)p 1.16( 52.76%)d 0.04( 1.82%) 0.0000 -0.0009 0.6740 -0.0014 -0.0020 -0.6689 0.0533 -0.0011 -0.0485 0.0122 0.0024 0.2693 -0.0472 -0.0172 0.0788 0.0095 -0.0979 0.0445 541. (0.00023) RY*( 2) F 27 s( 0.49%)p99.99( 96.94%)d 5.18( 2.56%) 0.0000 0.0005 0.0703 0.0001 0.0031 -0.2242 -0.0796 -0.0030 0.6624 0.1989 0.0011 -0.6468 -0.1269 -0.1098 0.0569 0.0753 0.0465 0.0499 542. (0.00016) RY*( 3) F 27 s( 0.31%)p99.99( 89.47%)d32.61( 10.21%) 0.0000 0.0000 0.0556 0.0061 0.0016 -0.1569 -0.0205 0.0048 -0.6239 -0.1684 0.0012 -0.6607 -0.1246 0.2245 0.0871 -0.2086 -0.0217 -0.0133 543. (0.00004) RY*( 4) F 27 s( 0.34%)p46.28( 15.58%)d99.99( 84.08%) 544. (0.00005) RY*( 5) F 27 s( 14.55%)p 1.41( 20.48%)d 4.46( 64.97%) 545. (0.00002) RY*( 6) F 27 s( 11.54%)p 0.94( 10.89%)d 6.72( 77.58%) 546. (0.00001) RY*( 7) F 27 s( 27.01%)p 1.18( 31.90%)d 1.52( 41.09%) 547. (0.00001) RY*( 8) F 27 s( 0.08%)p99.99( 95.50%)d58.29( 4.43%) 548. (0.00001) RY*( 9) F 27 s( 0.00%)p 1.00( 88.76%)d 0.13( 11.23%) 549. (0.00000) RY*(10) F 27 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 550. (0.00000) RY*(11) F 27 s( 0.02%)p99.99( 2.53%)d99.99( 97.44%) 551. (0.00000) RY*(12) F 27 s( 0.08%)p99.99( 93.97%)d70.46( 5.95%) 552. (0.00000) RY*(13) F 27 s( 0.22%)p 6.14( 1.33%)d99.99( 98.45%) 553. (0.00152) RY*( 1)Na 28 s( 45.85%)p 1.15( 52.65%)d 0.03( 1.50%) 0.0000 0.0000 -0.0021 0.6771 -0.0108 -0.0010 0.0000 -0.0234 -0.2790 0.0524 -0.0008 0.0000 0.0002 -0.4603 0.0207 -0.0006 0.0000 -0.0131 -0.4807 0.0424 0.0010 0.0401 -0.0209 -0.0834 -0.0346 0.0692 554. (0.00126) RY*( 2)Na 28 s( 8.34%)p10.65( 88.84%)d 0.34( 2.82%) 0.0000 0.0000 0.0004 0.2866 -0.0350 -0.0016 0.0000 -0.0044 -0.1224 0.0059 0.0037 0.0000 -0.0010 0.8720 0.0046 -0.0035 0.0000 -0.0081 -0.3307 0.0593 0.0006 0.0452 -0.0006 0.0280 -0.0044 0.1592 555. (0.00116) RY*( 3)Na 28 s( 2.78%)p31.77( 88.29%)d 3.21( 8.93%) 0.0000 0.0000 -0.0004 0.1666 0.0058 0.0000 0.0000 -0.0016 0.8766 0.0592 -0.0054 0.0000 -0.0038 -0.0038 0.0620 -0.0049 0.0000 -0.0097 -0.3164 -0.0822 -0.0032 0.0626 0.1057 0.0316 0.0887 -0.2557 556. (0.00085) RY*( 4)Na 28 s( 37.76%)p 1.41( 53.23%)d 0.24( 9.00%) 0.0000 0.0000 -0.0039 0.6054 0.1057 0.0030 0.0000 -0.0164 0.1598 -0.0949 -0.0069 0.0000 0.0057 0.0664 -0.0508 -0.0003 0.0000 -0.0225 0.6935 0.0937 0.0151 0.2030 -0.1061 0.1633 -0.1039 0.0119 557. (0.00058) RY*( 5)Na 28 s( 5.28%)p 2.59( 13.65%)d15.36( 81.07%) 0.0000 0.0000 -0.0050 0.2225 0.0572 0.0006 0.0000 -0.0012 -0.1170 0.2309 0.0223 0.0000 0.0001 0.1039 0.0278 0.0230 0.0000 -0.0051 0.1852 -0.1477 -0.0275 -0.6432 0.0433 -0.2020 0.4535 -0.3856 558. (0.00054) RY*( 6)Na 28 s( 16.89%)p 0.70( 11.77%)d 4.22( 71.34%) 0.0000 0.0000 -0.0011 -0.0695 0.4051 0.0002 0.0000 0.0073 -0.2705 0.1572 -0.0038 0.0000 0.0015 0.0280 0.0499 0.0217 0.0000 0.0007 -0.0896 0.0877 -0.0162 0.4086 0.1545 0.4277 0.1676 -0.5582 559. (0.00050) RY*( 7)Na 28 s( 36.10%)p 0.64( 23.27%)d 1.13( 40.63%) 0.0000 0.0000 0.0038 -0.0449 0.5991 -0.0016 0.0000 0.0040 0.1019 0.0960 -0.0192 0.0000 -0.0040 -0.0104 0.3531 -0.0191 0.0000 -0.0020 -0.0805 0.2846 0.0022 -0.4208 -0.2488 0.1546 -0.3510 0.1422 560. (0.00046) RY*( 8)Na 28 s( 20.34%)p 1.92( 39.10%)d 1.99( 40.56%) 0.0000 0.0000 -0.0005 -0.0619 0.4467 0.0019 0.0000 0.0012 0.0932 0.3445 0.0257 0.0000 0.0037 -0.0017 -0.5089 0.0040 0.0000 0.0135 -0.0176 0.0586 -0.0095 0.2347 -0.2749 -0.3763 0.2747 0.2405 561. (0.00040) RY*( 9)Na 28 s( 2.98%)p12.22( 36.36%)d20.38( 60.67%) 0.0000 0.0000 0.0062 0.0032 0.1723 -0.0051 0.0000 0.0021 -0.0168 -0.3984 0.0267 0.0000 0.0074 0.0535 -0.1035 -0.0139 0.0000 -0.0008 0.0058 0.4339 -0.0410 0.0165 0.3558 -0.5729 -0.2285 -0.3152 562. (0.00037) RY*(10)Na 28 s( 0.72%)p72.44( 52.00%)d65.85( 47.28%) 0.0000 0.0000 -0.0020 0.0235 0.0814 0.0011 0.0000 -0.0056 -0.0461 -0.0861 -0.0280 0.0000 0.0045 0.0518 -0.5235 0.0045 0.0000 -0.0077 -0.0921 -0.4734 -0.0146 -0.1661 -0.2062 0.0857 -0.5390 -0.3237 563. (0.00032) RY*(11)Na 28 s( 1.12%)p44.82( 50.41%)d43.08( 48.46%) 0.0000 0.0000 -0.0048 -0.0085 0.1055 0.0036 0.0000 -0.0035 -0.0639 -0.1155 -0.0186 0.0000 -0.0010 0.0654 0.5469 -0.0096 0.0000 -0.0025 0.0309 -0.4265 -0.0087 0.3133 -0.4039 -0.4400 -0.0243 -0.1706 564. (0.00028) RY*(12)Na 28 s( 0.82%)p70.34( 57.59%)d50.80( 41.59%) 0.0000 0.0000 -0.0005 -0.0163 0.0890 0.0005 0.0000 -0.0026 0.0196 -0.7221 -0.0340 0.0000 -0.0023 -0.0367 -0.1434 0.0191 0.0000 -0.0038 -0.1384 0.1029 -0.0284 -0.1061 -0.4137 0.2063 0.4363 -0.0239 565. (0.00009) RY*(13)Na 28 s( 20.61%)p 1.68( 34.68%)d 2.17( 44.71%) 566. (0.00000) RY*(14)Na 28 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 567. (0.00001) RY*(15)Na 28 s( 0.02%)p99.99( 99.76%)d10.24( 0.22%) 568. (0.00001) RY*(16)Na 28 s( 0.12%)p99.99( 99.67%)d 1.82( 0.22%) 569. (0.00001) RY*(17)Na 28 s( 0.12%)p99.99( 98.92%)d 8.20( 0.96%) 570. (0.00553) RY*( 1) P 29 s( 0.63%)p19.23( 12.04%)d99.99( 87.34%) 0.0000 0.0000 0.0039 0.0785 -0.0093 -0.0005 0.0000 0.0738 -0.2636 0.1646 0.0195 0.0000 -0.0223 0.0758 -0.0304 -0.0094 0.0000 0.0336 -0.0682 0.0694 0.0092 0.6624 0.3074 -0.3980 -0.1053 0.4131 571. (0.00518) RY*( 2) P 29 s( 0.89%)p12.90( 11.47%)d98.55( 87.64%) 0.0000 0.0000 0.0012 0.0937 -0.0106 0.0002 0.0000 0.0255 -0.2052 0.1011 0.0094 0.0000 0.0223 -0.1164 0.0059 0.0088 0.0000 -0.0822 0.0423 -0.1959 -0.0230 0.5816 -0.5000 0.2353 -0.0746 -0.4767 572. (0.00487) RY*( 3) P 29 s( 0.15%)p38.93( 5.94%)d99.99( 93.91%) 0.0000 0.0000 0.0004 0.0383 -0.0078 0.0000 0.0000 -0.0199 -0.0426 -0.0772 -0.0103 0.0000 -0.0738 -0.0189 -0.1954 -0.0263 0.0000 -0.0212 -0.0495 -0.0588 -0.0104 -0.0611 0.2232 0.3441 -0.8754 0.0286 573. (0.00456) RY*( 4) P 29 s( 0.25%)p22.64( 5.56%)d99.99( 94.19%) 0.0000 0.0000 0.0027 0.0492 -0.0053 0.0000 0.0000 -0.0097 0.0245 -0.0875 -0.0004 0.0000 0.0221 -0.1623 0.0682 0.0036 0.0000 -0.0034 -0.1176 -0.0442 -0.0006 0.0230 0.5803 -0.3197 0.0025 -0.7088 574. (0.00429) RY*( 5) P 29 s( 0.01%)p 1.00( 3.70%)d26.04( 96.29%) 0.0000 0.0000 0.0008 0.0067 -0.0057 0.0000 0.0000 -0.0136 -0.0440 -0.0395 -0.0055 0.0000 -0.0285 0.0026 -0.1552 -0.0033 0.0000 -0.0176 -0.0612 -0.0654 -0.0042 0.2129 0.4711 0.7061 0.4371 0.0776 575. (0.00138) RY*( 6) P 29 s( 15.44%)p 4.94( 76.34%)d 0.53( 8.21%) 0.0000 0.0000 0.0078 0.3929 0.0064 -0.0002 0.0000 -0.0142 -0.2119 0.0663 -0.0198 0.0000 -0.0053 -0.7688 -0.0919 -0.0174 0.0000 0.0193 -0.3214 -0.0994 0.0130 -0.1840 -0.0669 -0.0341 0.0731 0.1932 576. (0.00088) RY*( 7) P 29 s( 60.51%)p 0.64( 38.91%)d 0.01( 0.58%) 0.0000 0.0000 -0.0056 0.7778 -0.0017 0.0002 0.0000 -0.0030 0.4103 0.3193 -0.0054 0.0000 -0.0058 0.2649 0.1741 -0.0068 0.0000 -0.0007 0.0787 -0.1080 0.0194 -0.0065 0.0519 0.0509 -0.0216 -0.0025 577. (0.00078) RY*( 8) P 29 s( 6.07%)p15.24( 92.46%)d 0.24( 1.47%) 0.0000 0.0000 0.0055 0.2422 0.0442 0.0010 0.0000 0.0088 -0.0935 -0.4746 0.0382 0.0000 -0.0022 -0.2388 0.0489 -0.0044 0.0000 -0.0033 0.7897 0.0732 0.0263 0.0613 0.0733 -0.0263 0.0070 0.0694 578. (0.00054) RY*( 9) P 29 s( 5.24%)p17.12( 89.74%)d 0.96( 5.01%) 0.0000 0.0000 -0.0011 0.2269 0.0307 0.0000 0.0000 -0.0188 -0.6721 -0.2482 -0.0046 0.0000 0.0004 0.3683 0.4450 -0.0151 0.0000 0.0052 -0.1858 -0.1229 0.0113 -0.2139 0.0052 0.0628 0.0170 -0.0108 579. (0.00043) RY*(10) P 29 s( 0.66%)p99.99( 92.72%)d10.03( 6.62%) 0.0000 0.0000 -0.0036 0.0675 -0.0450 -0.0021 0.0000 -0.0198 -0.3187 0.4680 -0.0434 0.0000 0.0030 -0.0264 -0.0344 0.0040 0.0000 -0.0090 0.1818 0.7510 -0.0725 -0.1386 0.0333 0.1270 -0.0107 -0.1721 580. (0.00032) RY*(11) P 29 s( 9.09%)p 9.38( 85.29%)d 0.62( 5.61%) 0.0000 0.0000 -0.0033 0.3015 -0.0001 -0.0010 0.0000 0.0119 0.1310 -0.5552 0.0260 0.0000 0.0095 0.1757 -0.3615 0.0263 0.0000 -0.0074 -0.3680 0.4722 -0.0771 0.1341 -0.1720 -0.0422 0.0487 -0.0664 581. (0.00015) RY*(12) P 29 s( 1.66%)p53.33( 88.49%)d 5.93( 9.85%) 0.0000 0.0000 -0.0004 0.1257 0.0281 -0.0019 0.0000 -0.0123 -0.3016 0.1487 -0.0162 0.0000 0.0157 0.2602 -0.7473 0.0501 0.0000 0.0101 0.1870 -0.3261 0.0330 -0.2090 -0.0085 -0.1816 0.1143 -0.0930 582. (0.00001) RY*(13) P 29 s( 98.25%)p 0.02( 1.69%)d 0.00( 0.06%) 583. (0.00000) RY*(14) P 29 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 584. (0.00000) RY*(15) P 29 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 585. (0.00000) RY*(16) P 29 s( 1.17%)p84.00( 98.52%)d 0.26( 0.30%) 586. (0.00000) RY*(17) P 29 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 587. (0.00261) RY*( 1) C 30 s( 62.03%)p 0.58( 35.69%)d 0.04( 2.28%) 0.0000 0.0151 0.7873 -0.0110 -0.0020 0.1503 0.0247 -0.0181 0.4314 0.0397 -0.0121 0.3792 0.0417 -0.0005 0.0085 -0.1236 0.0825 0.0258 588. (0.00197) RY*( 2) C 30 s( 2.81%)p33.76( 94.87%)d 0.82( 2.32%) 0.0000 -0.0010 0.1674 0.0090 -0.0023 -0.9679 -0.0894 -0.0037 0.0563 0.0241 0.0010 -0.0039 0.0047 -0.1269 -0.0616 0.0261 -0.0447 -0.0243 589. (0.00093) RY*( 3) C 30 s( 0.24%)p99.99( 87.43%)d51.91( 12.33%) 0.0000 0.0032 0.0484 0.0049 0.0009 0.0482 0.0021 -0.0072 0.5675 0.0544 0.0093 -0.7345 -0.0856 0.0991 -0.0726 -0.0657 -0.1216 -0.2986 590. (0.00051) RY*( 4) C 30 s( 26.66%)p 2.40( 64.00%)d 0.35( 9.34%) 0.0000 -0.0209 0.5159 -0.0038 0.0004 0.0415 -0.0395 -0.0232 -0.6360 -0.1127 -0.0155 -0.4660 -0.0405 -0.0061 -0.0018 -0.2724 0.1369 0.0211 591. (0.00009) RY*( 5) C 30 s( 0.37%)p46.32( 17.00%)d99.99( 82.64%) 592. (0.00009) RY*( 6) C 30 s( 5.85%)p 3.63( 21.21%)d12.47( 72.94%) 593. (0.00005) RY*( 7) C 30 s( 0.10%)p99.99( 58.72%)d99.99( 41.18%) 594. (0.00004) RY*( 8) C 30 s( 0.48%)p99.99( 65.94%)d70.00( 33.58%) 595. (0.00003) RY*( 9) C 30 s( 0.44%)p99.99( 82.51%)d39.07( 17.05%) 596. (0.00003) RY*(10) C 30 s( 0.88%)p18.71( 16.49%)d93.77( 82.63%) 597. (0.00002) RY*(11) C 30 s( 1.79%)p18.76( 33.64%)d36.01( 64.57%) 598. (0.00001) RY*(12) C 30 s( 0.11%)p99.99( 22.22%)d99.99( 77.67%) 599. (0.00000) RY*(13) C 30 s( 98.30%)p 0.01( 0.55%)d 0.01( 1.14%) 600. (0.00078) RY*( 1) H 31 s( 96.90%)p 0.03( 3.10%) -0.0020 0.9843 -0.0092 -0.0351 -0.1482 -0.0883 601. (0.00024) RY*( 2) H 31 s( 94.25%)p 0.06( 5.75%) 0.0001 0.0467 0.9697 0.0961 0.1155 0.1870 602. (0.00011) RY*( 3) H 31 s( 7.43%)p12.46( 92.57%) 0.0022 -0.1464 0.2298 -0.6151 -0.5402 -0.5055 603. (0.00007) RY*( 4) H 31 s( 0.49%)p99.99( 99.51%) 604. (0.00003) RY*( 5) H 31 s( 0.97%)p99.99( 99.03%) 605. (0.00185) RY*( 1) H 32 s( 98.96%)p 0.01( 1.04%) -0.0034 0.9948 -0.0014 -0.0092 -0.0832 -0.0584 606. (0.00027) RY*( 2) H 32 s( 98.89%)p 0.01( 1.11%) 0.0012 0.0120 0.9944 0.0020 0.0737 0.0753 607. (0.00010) RY*( 3) H 32 s( 0.20%)p99.99( 99.80%) 608. (0.00010) RY*( 4) H 32 s( 0.44%)p99.99( 99.56%) -0.0100 0.0526 -0.0398 -0.1953 0.9075 -0.3658 609. (0.00004) RY*( 5) H 32 s( 1.54%)p63.73( 98.46%) 610. (0.00178) RY*( 1) H 33 s( 98.94%)p 0.01( 1.06%) -0.0036 0.9947 -0.0017 -0.0871 -0.0306 -0.0451 611. (0.00027) RY*( 2) H 33 s( 98.34%)p 0.02( 1.66%) 0.0008 0.0143 0.9915 0.0855 0.0377 0.0888 612. (0.00014) RY*( 3) H 33 s( 0.06%)p99.99( 99.94%) 0.0075 0.0224 0.0043 0.6957 -0.5099 -0.5053 613. (0.00006) RY*( 4) H 33 s( 1.15%)p85.58( 98.85%) 614. (0.00003) RY*( 5) H 33 s( 1.55%)p63.66( 98.45%) 615. (0.00316) RY*( 1) C 34 s( 40.94%)p 1.42( 58.04%)d 0.02( 1.01%) 0.0000 0.0213 0.6394 -0.0118 -0.0106 -0.6417 0.0491 0.0033 0.4053 -0.0260 -0.0023 0.0234 0.0244 0.0719 0.0253 -0.0210 -0.0376 0.0498 616. (0.00214) RY*( 2) C 34 s( 0.01%)p 1.00( 97.42%)d 0.03( 2.57%) 0.0000 -0.0022 0.0055 -0.0051 -0.0001 0.4918 -0.0101 0.0006 0.7863 -0.0425 -0.0042 -0.3343 0.0190 -0.0937 0.0681 -0.0280 -0.1068 0.0112 617. (0.00140) RY*( 3) C 34 s( 29.69%)p 2.11( 62.76%)d 0.25( 7.55%) 0.0000 -0.0162 0.5447 -0.0031 -0.0197 0.2824 -0.0275 0.0141 -0.4397 -0.0071 -0.0012 -0.5914 0.0578 0.1601 0.1573 -0.1065 -0.0414 0.1098 618. (0.00115) RY*( 4) C 34 s( 22.99%)p 3.14( 72.11%)d 0.21( 4.90%) 0.0000 -0.0099 0.4792 0.0125 -0.0125 0.5050 0.0201 0.0118 -0.0156 0.0038 0.0066 0.6817 -0.0201 0.0906 -0.1391 0.0924 -0.0914 0.0673 619. (0.00015) RY*( 5) C 34 s( 4.44%)p 2.98( 13.22%)d18.56( 82.34%) 0.0000 -0.0109 0.2102 0.0069 0.0261 0.0574 0.3388 -0.0223 -0.0809 -0.0689 -0.0059 -0.0099 -0.0392 -0.7631 -0.0293 -0.1404 0.3544 -0.3081 620. (0.00010) RY*( 6) C 34 s( 0.01%)p 1.00( 16.07%)d 5.22( 83.92%) 0.0000 0.0023 -0.0027 0.0090 -0.0063 0.0794 0.0729 -0.0050 0.1276 0.3578 0.0040 0.0514 -0.0454 0.4359 0.0793 -0.3197 0.7248 -0.1239 621. (0.00007) RY*( 7) C 34 s( 0.83%)p26.08( 21.65%)d93.37( 77.52%) 622. (0.00007) RY*( 8) C 34 s( 0.35%)p87.61( 30.59%)d99.99( 69.06%) 623. (0.00005) RY*( 9) C 34 s( 1.02%)p77.62( 79.09%)d19.52( 19.89%) 624. (0.00003) RY*(10) C 34 s( 0.11%)p99.99( 37.10%)d99.99( 62.79%) 625. (0.00003) RY*(11) C 34 s( 0.25%)p99.99( 75.88%)d95.61( 23.87%) 626. (0.00001) RY*(12) C 34 s( 0.63%)p57.49( 36.02%)d99.99( 63.36%) 627. (0.00000) RY*(13) C 34 s( 98.80%)p 0.00( 0.31%)d 0.01( 0.88%) 628. (0.00313) RY*( 1) H 35 s( 99.55%)p 0.00( 0.45%) -0.0012 0.9977 0.0012 -0.0100 0.0652 -0.0130 629. (0.00046) RY*( 2) H 35 s( 91.22%)p 0.10( 8.78%) -0.0051 -0.0064 0.9550 -0.2929 0.0403 0.0204 630. (0.00018) RY*( 3) H 35 s( 4.94%)p19.23( 95.06%) -0.0009 0.0164 0.2217 0.6351 -0.2931 -0.6792 631. (0.00013) RY*( 4) H 35 s( 1.77%)p55.62( 98.23%) 0.0085 -0.0457 0.1245 0.5320 0.8155 0.1851 632. (0.00007) RY*( 5) H 35 s( 2.55%)p38.15( 97.45%) 633. (0.00139) RY*( 1) H 36 s( 99.01%)p 0.01( 0.99%) -0.0030 0.9951 0.0001 -0.0431 0.0842 -0.0303 634. (0.00024) RY*( 2) H 36 s( 99.92%)p 0.00( 0.08%) 0.0001 0.0006 0.9996 -0.0169 -0.0202 -0.0099 635. (0.00020) RY*( 3) H 36 s( 0.31%)p99.99( 99.69%) 0.0057 0.0537 0.0128 0.9844 -0.1541 -0.0643 636. (0.00006) RY*( 4) H 36 s( 0.18%)p99.99( 99.82%) 637. (0.00005) RY*( 5) H 36 s( 0.62%)p99.99( 99.38%) 638. (0.00162) RY*( 1) H 37 s( 98.43%)p 0.02( 1.57%) -0.0027 0.9921 0.0003 -0.1152 0.0409 -0.0271 639. (0.00032) RY*( 2) H 37 s( 99.80%)p 0.00( 0.20%) -0.0007 0.0013 0.9990 0.0013 -0.0430 -0.0128 640. (0.00016) RY*( 3) H 37 s( 0.58%)p99.99( 99.42%) -0.0062 0.0636 -0.0411 0.1793 -0.9763 0.0946 641. (0.00008) RY*( 4) H 37 s( 0.67%)p99.99( 99.33%) 642. (0.00003) RY*( 5) H 37 s( 0.56%)p99.99( 99.44%) 643. (0.00290) RY*( 1) C 38 s( 68.43%)p 0.43( 29.29%)d 0.03( 2.29%) 0.0000 0.0135 0.8271 -0.0083 0.0087 -0.0158 -0.0050 -0.0092 0.1866 0.0312 0.0272 -0.4998 -0.0778 0.0164 -0.0601 0.0871 0.0088 -0.1064 644. (0.00080) RY*( 2) C 38 s( 0.17%)p99.99( 87.33%)d72.08( 12.50%) 0.0000 0.0029 0.0414 -0.0031 0.0024 -0.9073 -0.1714 0.0011 0.0699 0.0455 -0.0011 0.1168 0.0001 -0.1888 0.2630 -0.0024 0.0745 -0.1210 645. (0.00071) RY*( 3) C 38 s( 0.00%)p 1.00( 84.73%)d 0.18( 15.27%) 0.0000 0.0007 0.0036 -0.0027 0.0008 -0.1186 -0.0231 0.0053 -0.8381 -0.1876 -0.0006 -0.2973 -0.0818 0.0761 0.1055 0.3162 0.0054 0.1890 646. (0.00027) RY*( 4) C 38 s( 14.82%)p 3.75( 55.60%)d 2.00( 29.58%) 0.0000 -0.0196 0.3842 -0.0136 0.0112 0.1425 -0.0118 -0.0066 -0.2219 -0.0896 0.0245 0.6688 0.1736 -0.0303 -0.0267 0.3437 0.0640 -0.4147 647. (0.00009) RY*( 5) C 38 s( 1.80%)p15.70( 28.31%)d38.75( 69.89%) 648. (0.00007) RY*( 6) C 38 s( 1.72%)p16.71( 28.70%)d40.52( 69.58%) 649. (0.00005) RY*( 7) C 38 s( 3.02%)p18.07( 54.63%)d14.01( 42.35%) 650. (0.00003) RY*( 8) C 38 s( 0.40%)p99.99( 85.76%)d34.77( 13.85%) 651. (0.00003) RY*( 9) C 38 s( 0.48%)p99.99( 85.50%)d28.93( 14.01%) 652. (0.00001) RY*(10) C 38 s( 10.15%)p 4.09( 41.48%)d 4.77( 48.37%) 653. (0.00000) RY*(11) C 38 s( 98.99%)p 0.00( 0.46%)d 0.01( 0.56%) 654. (0.00000) RY*(12) C 38 s( 0.01%)p99.99( 11.07%)d99.99( 88.92%) 655. (0.00001) RY*(13) C 38 s( 0.04%)p99.99( 7.43%)d99.99( 92.53%) 656. (0.00063) RY*( 1) H 39 s( 96.97%)p 0.03( 3.03%) -0.0019 0.9847 -0.0008 0.0920 -0.0222 0.1461 657. (0.00018) RY*( 2) H 39 s( 99.34%)p 0.01( 0.66%) 0.0007 0.0018 0.9967 0.0495 -0.0458 -0.0451 658. (0.00008) RY*( 3) H 39 s( 0.92%)p99.99( 99.08%) 659. (0.00008) RY*( 4) H 39 s( 0.90%)p99.99( 99.10%) 660. (0.00002) RY*( 5) H 39 s( 1.90%)p51.70( 98.10%) 661. (0.00076) RY*( 1) H 40 s( 96.41%)p 0.04( 3.59%) -0.0015 0.9819 -0.0018 0.0163 -0.0722 0.1743 662. (0.00026) RY*( 2) H 40 s( 99.90%)p 0.00( 0.10%) 0.0002 0.0064 0.9995 -0.0135 0.0258 -0.0139 663. (0.00008) RY*( 3) H 40 s( 0.04%)p99.99( 99.96%) 664. (0.00006) RY*( 4) H 40 s( 2.30%)p42.56( 97.70%) 665. (0.00003) RY*( 5) H 40 s( 1.39%)p70.81( 98.61%) 666. (0.00070) RY*( 1) H 41 s( 96.28%)p 0.04( 3.72%) -0.0009 0.9812 -0.0053 0.0799 -0.0544 0.1669 667. (0.00021) RY*( 2) H 41 s( 99.23%)p 0.01( 0.77%) -0.0003 0.0220 0.9959 -0.0320 0.0016 -0.0814 668. (0.00006) RY*( 3) H 41 s( 2.47%)p39.51( 97.53%) 669. (0.00007) RY*( 4) H 41 s( 0.18%)p99.99( 99.82%) 670. (0.00002) RY*( 5) H 41 s( 1.87%)p52.43( 98.13%) 671. (0.00417) RY*( 1) C 42 s( 0.74%)p99.99( 88.87%)d13.96( 10.38%) 0.0000 -0.0261 0.0822 0.0008 -0.0136 -0.7544 0.0347 -0.0089 -0.4518 0.0030 0.0123 0.3360 -0.0317 0.2613 -0.0037 -0.1153 -0.0004 -0.1491 672. (0.00263) RY*( 2) C 42 s( 39.94%)p 1.36( 54.46%)d 0.14( 5.61%) 0.0000 -0.0047 0.6318 -0.0139 0.0077 -0.3821 0.0087 0.0196 0.5971 -0.0277 -0.0072 -0.1971 0.0427 0.0870 0.1499 0.0102 -0.0195 0.1598 673. (0.00228) RY*( 3) C 42 s( 56.08%)p 0.67( 37.75%)d 0.11( 6.17%) 0.0000 -0.0005 0.7487 -0.0158 0.0227 0.4179 -0.0509 0.0136 -0.3742 0.0212 0.0089 0.2419 -0.0233 -0.0739 -0.0313 0.0549 -0.1066 -0.2022 674. (0.00094) RY*( 4) C 42 s( 1.76%)p51.30( 90.17%)d 4.59( 8.07%) 0.0000 0.0046 0.1324 0.0035 -0.0007 -0.0813 -0.0167 0.0191 -0.5059 -0.0537 0.0008 -0.7944 0.0680 -0.0470 -0.0058 -0.1226 0.1254 0.2184 675. (0.00023) RY*( 5) C 42 s( 0.13%)p99.99( 12.87%)d99.99( 87.01%) 0.0000 -0.0011 0.0255 0.0251 -0.0150 0.1641 -0.0519 0.0063 -0.0481 -0.2630 -0.0032 0.1145 -0.1190 0.4178 0.3314 0.2342 0.7154 0.1376 676. (0.00019) RY*( 6) C 42 s( 0.55%)p58.15( 31.94%)d99.99( 67.51%) 0.0000 -0.0011 0.0254 0.0696 -0.0209 0.1165 -0.2244 -0.0144 0.1537 -0.3770 0.0176 -0.1182 -0.2736 0.4111 -0.5092 -0.4389 -0.0173 -0.2321 677. (0.00010) RY*( 7) C 42 s( 0.43%)p99.99( 59.10%)d93.26( 40.47%) 0.0000 -0.0063 0.0072 0.0652 0.0160 -0.1678 -0.2206 0.0006 -0.0402 -0.6011 -0.0077 0.1325 -0.3653 -0.6064 0.0444 0.0590 -0.0053 0.1775 678. (0.00008) RY*( 8) C 42 s( 1.12%)p12.20( 13.61%)d76.41( 85.27%) 679. (0.00007) RY*( 9) C 42 s( 0.12%)p99.99( 15.10%)d99.99( 84.78%) 680. (0.00003) RY*(10) C 42 s( 1.11%)p 1.34( 1.49%)d87.58( 97.39%) 681. (0.00003) RY*(11) C 42 s( 0.60%)p99.99( 97.75%)d 2.77( 1.66%) 682. (0.00002) RY*(12) C 42 s( 0.11%)p99.99( 95.66%)d39.63( 4.24%) 683. (0.00000) RY*(13) C 42 s( 97.31%)p 0.02( 1.56%)d 0.01( 1.14%) 684. (0.00233) RY*( 1) H 43 s( 99.58%)p 0.00( 0.42%) -0.0032 0.9979 0.0014 -0.0004 -0.0376 -0.0526 685. (0.00025) RY*( 2) H 43 s( 91.60%)p 0.09( 8.40%) -0.0002 -0.0132 0.9570 -0.1549 -0.2391 -0.0527 686. (0.00015) RY*( 3) H 43 s( 7.17%)p12.94( 92.83%) 0.0003 0.0224 0.2669 0.3720 0.8680 -0.1911 687. (0.00007) RY*( 4) H 43 s( 1.50%)p65.50( 98.50%) 688. (0.00004) RY*( 5) H 43 s( 0.16%)p99.99( 99.84%) 689. (0.00267) RY*( 1) H 44 s( 99.55%)p 0.00( 0.45%) -0.0022 0.9977 0.0003 0.0569 -0.0330 0.0132 690. (0.00025) RY*( 2) H 44 s( 89.79%)p 0.11( 10.21%) -0.0014 0.0012 0.9476 -0.1589 -0.2647 -0.0826 691. (0.00016) RY*( 3) H 44 s( 8.99%)p10.13( 91.01%) 0.0087 -0.0275 0.2984 0.7074 0.5324 0.3554 692. (0.00010) RY*( 4) H 44 s( 1.69%)p58.30( 98.31%) 693. (0.00005) RY*( 5) H 44 s( 0.04%)p99.99( 99.96%) 694. (0.00404) RY*( 1) C 45 s( 0.03%)p99.99( 92.44%)d99.99( 7.53%) 0.0000 -0.0023 0.0177 0.0005 -0.0132 -0.5492 0.0261 0.0109 0.4926 -0.0520 -0.0170 -0.6129 0.0242 -0.0657 -0.1316 0.0700 0.0392 -0.2173 695. (0.00236) RY*( 2) C 45 s( 21.72%)p 3.25( 70.60%)d 0.35( 7.68%) 0.0000 0.0026 0.4655 -0.0212 0.0202 0.6742 -0.0008 -0.0071 0.1664 0.0255 -0.0171 -0.4705 -0.0329 0.2342 0.0310 -0.0933 -0.0472 -0.1002 696. (0.00090) RY*( 3) C 45 s( 5.99%)p13.26( 79.50%)d 2.42( 14.51%) 0.0000 -0.0136 0.2444 -0.0046 0.0163 -0.2911 -0.1289 0.0064 -0.7500 -0.1683 -0.0107 -0.3180 0.0347 0.1979 0.1547 0.1448 -0.1887 -0.1595 697. (0.00032) RY*( 4) C 45 s( 36.84%)p 1.34( 49.35%)d 0.37( 13.81%) 0.0000 0.0018 0.6045 0.0548 0.0046 -0.2602 0.0144 -0.0123 0.1949 0.2849 -0.0271 0.4599 0.3067 0.2548 0.0387 0.0633 -0.0055 -0.2602 698. (0.00021) RY*( 5) C 45 s( 0.68%)p 7.92( 5.39%)d99.99( 93.93%) 0.0000 -0.0005 0.0804 0.0185 0.0086 -0.1156 -0.1600 -0.0047 0.0455 0.1088 0.0014 0.0101 -0.0295 -0.1358 -0.1728 -0.5528 -0.7489 0.1567 699. (0.00015) RY*( 6) C 45 s( 16.76%)p 3.53( 59.08%)d 1.44( 24.16%) 0.0000 -0.0011 0.4090 0.0176 -0.0036 0.0057 -0.4237 -0.0006 0.1034 -0.6179 -0.0066 0.1304 0.0414 -0.3942 -0.1067 0.0972 0.1219 0.2248 700. (0.00013) RY*( 7) C 45 s( 0.37%)p38.90( 14.32%)d99.99( 85.31%) 0.0000 -0.0051 0.0101 0.0596 0.0132 -0.0754 -0.2186 0.0214 -0.2199 0.1164 0.0030 -0.0813 0.1435 0.1330 -0.4051 -0.5933 0.5650 0.0001 701. (0.00008) RY*( 8) C 45 s( 16.10%)p 4.63( 74.60%)d 0.58( 9.30%) 702. (0.00004) RY*( 9) C 45 s( 4.58%)p 4.95( 22.68%)d15.89( 72.74%) 703. (0.00002) RY*(10) C 45 s( 4.27%)p 7.85( 33.52%)d14.58( 62.21%) 704. (0.00001) RY*(11) C 45 s( 0.09%)p99.99( 83.99%)d99.99( 15.93%) 705. (0.00001) RY*(12) C 45 s( 1.33%)p 5.79( 7.70%)d68.38( 90.97%) 706. (0.00000) RY*(13) C 45 s( 91.14%)p 0.08( 7.16%)d 0.02( 1.70%) 707. (0.00209) RY*( 1) H 46 s( 97.98%)p 0.02( 2.02%) -0.0034 0.9899 0.0052 -0.0690 -0.0058 0.1239 708. (0.00031) RY*( 2) H 46 s( 90.42%)p 0.11( 9.58%) 0.0001 -0.0443 0.9498 -0.0115 -0.0501 0.3053 709. (0.00016) RY*( 3) H 46 s( 0.93%)p99.99( 99.07%) 0.0015 0.0117 0.0956 -0.5436 -0.7125 -0.4331 710. (0.00008) RY*( 4) H 46 s( 9.38%)p 9.66( 90.62%) 711. (0.00003) RY*( 5) H 46 s( 1.33%)p74.01( 98.67%) 712. (0.00258) RY*( 1) H 47 s( 98.56%)p 0.01( 1.44%) -0.0033 0.9928 0.0010 -0.0468 0.0061 0.1103 713. (0.00019) RY*( 2) H 47 s( 37.03%)p 1.70( 62.97%) 0.0012 -0.0242 0.6080 -0.5495 -0.5724 0.0107 714. (0.00015) RY*( 3) H 47 s( 61.02%)p 0.64( 38.98%) -0.0016 0.0057 0.7811 0.2898 0.5519 0.0344 715. (0.00009) RY*( 4) H 47 s( 2.58%)p37.77( 97.42%) 716. (0.00002) RY*( 5) H 47 s( 0.84%)p99.99( 99.16%) 717. (0.00311) RY*( 1) C 48 s( 7.93%)p10.55( 83.67%)d 1.06( 8.40%) 0.0000 0.0100 0.2814 -0.0059 -0.0006 -0.1401 -0.0092 0.0115 -0.7467 0.0023 0.0197 -0.5087 -0.0110 0.1625 0.1087 0.0758 -0.1316 -0.1507 718. (0.00134) RY*( 2) C 48 s( 0.05%)p99.99( 79.43%)d99.99( 20.52%) 0.0000 0.0001 0.0213 0.0032 0.0121 -0.6633 -0.0205 -0.0065 0.4326 0.0022 0.0096 -0.4034 -0.0617 0.0020 -0.0465 0.2130 0.2768 -0.2847 719. (0.00028) RY*( 3) C 48 s( 28.53%)p 2.40( 68.61%)d 0.10( 2.86%) 0.0000 0.0046 0.5341 -0.0040 -0.0249 -0.5305 0.1205 -0.0159 -0.1553 0.0480 0.0116 0.6001 -0.0511 -0.0492 -0.0635 -0.0440 -0.0310 0.1388 720. (0.00013) RY*( 4) C 48 s( 15.21%)p 4.97( 75.56%)d 0.61( 9.22%) 0.0000 -0.0053 0.3566 -0.1580 -0.0086 0.0722 -0.5069 -0.0089 0.0960 -0.4284 0.0015 -0.0958 0.5398 0.0209 -0.1697 -0.1513 0.1582 0.1228 721. (0.00005) RY*( 5) C 48 s( 29.89%)p 0.90( 26.93%)d 1.45( 43.19%) 722. (0.00002) RY*( 6) C 48 s( 1.90%)p11.94( 22.68%)d39.71( 75.42%) 723. (0.00001) RY*( 7) C 48 s( 1.14%)p82.39( 93.83%)d 4.42( 5.03%) 724. (0.00000) RY*( 8) C 48 s( 97.92%)p 0.02( 1.82%)d 0.00( 0.27%) 725. (0.00001) RY*( 9) C 48 s( 4.96%)p 2.82( 13.98%)d16.36( 81.07%) 726. (0.00001) RY*(10) C 48 s( 2.62%)p 5.63( 14.75%)d31.54( 82.63%) 727. (0.00000) RY*(11) C 48 s( 3.00%)p 5.26( 15.79%)d27.06( 81.21%) 728. (0.00001) RY*(12) C 48 s( 0.40%)p99.99( 90.74%)d22.41( 8.87%) 729. (0.00001) RY*(13) C 48 s( 6.42%)p 1.95( 12.49%)d12.62( 81.08%) 730. (0.00159) RY*( 1) H 49 s( 97.06%)p 0.03( 2.94%) -0.0026 0.9852 0.0028 0.1195 0.0974 -0.0748 731. (0.00015) RY*( 2) H 49 s( 87.75%)p 0.14( 12.25%) 0.0008 -0.0464 0.9356 0.0082 0.2313 -0.2625 732. (0.00009) RY*( 3) H 49 s( 0.67%)p99.99( 99.33%) 733. (0.00006) RY*( 4) H 49 s( 13.65%)p 6.32( 86.35%) 734. (0.00002) RY*( 5) H 49 s( 0.90%)p99.99( 99.10%) 735. (0.00115) RY*( 1) H 50 s( 94.56%)p 0.06( 5.44%) -0.0021 0.9724 0.0089 0.1775 0.1308 -0.0759 736. (0.00015) RY*( 2) H 50 s( 80.53%)p 0.24( 19.47%) -0.0011 -0.1004 0.8917 0.2174 0.2005 -0.3275 737. (0.00009) RY*( 3) H 50 s( 0.68%)p99.99( 99.32%) 738. (0.00006) RY*( 4) H 50 s( 18.36%)p 4.45( 81.64%) 739. (0.00001) RY*( 5) H 50 s( 5.92%)p15.91( 94.08%) 740. (0.00170) RY*( 1) H 51 s( 98.49%)p 0.02( 1.51%) -0.0026 0.9924 0.0039 0.0743 0.0577 -0.0789 741. (0.00019) RY*( 2) H 51 s( 68.75%)p 0.45( 31.25%) 0.0016 -0.0601 0.8270 0.5267 0.1552 -0.1049 742. (0.00008) RY*( 3) H 51 s( 30.42%)p 2.29( 69.58%) 743. (0.00008) RY*( 4) H 51 s( 1.69%)p58.10( 98.31%) 744. (0.00003) RY*( 5) H 51 s( 0.68%)p99.99( 99.32%) 745. (0.17578) BD*( 1) N 1 - S 4 ( 40.26%) 0.6345* N 1 s( 25.29%)p 2.94( 74.44%)d 0.01( 0.27%) -0.0003 0.5029 0.0041 -0.0007 -0.8273 -0.0211 -0.0001 -0.0484 0.0044 0.0001 0.2388 -0.0095 -0.0020 0.0092 -0.0326 -0.0055 0.0381 -0.0091 ( 59.74%) -0.7729* S 4 s( 28.01%)p 2.51( 70.27%)d 0.06( 1.72%) 0.0000 0.0000 0.5291 -0.0090 -0.0068 0.0001 0.0002 0.8349 0.0287 -0.0094 -0.0011 0.0001 0.0194 0.0142 0.0027 -0.0003 0.0000 -0.0594 -0.0259 -0.0019 0.0008 0.0159 -0.0025 0.0022 0.1125 -0.0651 746. (0.19674) BD*( 1) N 1 - S 5 ( 39.36%) 0.6274* N 1 s( 24.18%)p 3.12( 75.56%)d 0.01( 0.25%) 0.0003 -0.4918 -0.0012 0.0007 -0.5054 -0.0224 -0.0011 0.1445 -0.0016 -0.0003 -0.6919 -0.0018 0.0024 0.0078 -0.0297 0.0173 -0.0090 -0.0350 ( 60.64%) -0.7787* S 5 s( 26.01%)p 2.77( 72.12%)d 0.07( 1.87%) 0.0000 0.0000 -0.5097 -0.0176 0.0078 -0.0001 0.0002 0.6186 0.0076 -0.0101 -0.0002 -0.0001 -0.1233 -0.0152 -0.0038 0.0005 0.0002 0.5670 0.0375 -0.0035 -0.0012 0.0355 -0.1113 0.0268 -0.0652 -0.0093 747. (0.13750) BD*( 1) O 2 - S 4 ( 35.41%) 0.5951* O 2 s( 24.05%)p 3.15( 75.80%)d 0.01( 0.14%) 0.0000 -0.4896 -0.0286 0.0002 -0.4225 0.0091 -0.0002 0.0446 -0.0012 0.0004 -0.7597 0.0189 -0.0010 0.0020 -0.0273 0.0035 -0.0071 -0.0245 ( 64.59%) -0.8037* S 4 s( 29.18%)p 2.37( 69.12%)d 0.06( 1.70%) 0.0000 0.0003 -0.5397 -0.0226 -0.0045 -0.0001 0.0001 0.3917 0.0307 -0.0037 0.0003 0.0000 -0.0266 -0.0083 -0.0015 0.0000 0.0000 0.7298 0.0571 -0.0099 -0.0002 0.0119 -0.0928 0.0225 -0.0277 -0.0837 748. (0.12851) BD*( 1) O 3 - S 5 ( 36.00%) 0.6000* O 3 s( 23.84%)p 3.19( 76.01%)d 0.01( 0.15%) 0.0000 0.4873 0.0314 -0.0002 -0.7975 0.0163 -0.0011 -0.0684 0.0025 -0.0002 0.3450 -0.0101 0.0004 0.0053 -0.0242 -0.0018 0.0280 -0.0107 ( 64.00%) -0.8000* S 5 s( 30.41%)p 2.24( 68.01%)d 0.05( 1.58%) 0.0000 -0.0003 0.5507 -0.0280 0.0055 0.0001 0.0001 0.7535 0.0708 -0.0095 0.0003 0.0000 0.0490 0.0081 0.0019 -0.0001 0.0001 -0.3225 -0.0262 0.0092 0.0000 0.0296 -0.0755 -0.0122 0.0903 -0.0307 749. (0.16467) BD*( 1) S 4 - O 6 ( 65.19%) 0.8074* S 4 s( 27.91%)p 2.52( 70.25%)d 0.07( 1.84%) 0.0000 -0.0002 0.5281 0.0143 0.0025 0.0000 -0.0001 -0.2746 -0.0234 -0.0019 0.0005 0.0000 -0.6017 -0.0395 0.0040 0.0009 0.0000 0.5109 0.0441 -0.0005 -0.0008 0.0475 -0.0492 -0.1063 -0.0421 0.0248 ( 34.81%) -0.5900* O 6 s( 24.15%)p 3.14( 75.72%)d 0.01( 0.13%) 0.0000 0.4906 0.0272 -0.0001 0.2815 -0.0060 0.0004 0.6136 -0.0126 0.0022 -0.5487 0.0125 -0.0018 0.0148 -0.0134 -0.0277 -0.0116 0.0042 750. (0.41489) BD*( 1) S 4 - F 8 ( 74.75%) 0.8646* S 4 s( 14.97%)p 5.50( 82.32%)d 0.18( 2.70%) 0.0000 -0.0004 0.3852 -0.0365 0.0055 -0.0002 -0.0001 -0.2217 0.0000 0.0010 0.0000 0.0001 0.7746 0.0206 -0.0171 0.0004 0.0000 0.4158 0.0167 -0.0107 0.0004 -0.0505 -0.0302 0.1157 -0.0956 -0.0322 ( 25.25%) -0.5025* F 8 s( 14.11%)p 6.08( 85.81%)d 0.01( 0.08%) 0.0000 0.3755 0.0091 0.0001 0.2209 -0.0002 -0.0006 -0.7913 0.0055 0.0027 -0.4280 0.0031 0.0015 -0.0100 -0.0054 0.0196 -0.0165 -0.0050 751. (0.16044) BD*( 1) S 5 - O 7 ( 64.96%) 0.8060* S 5 s( 28.50%)p 2.44( 69.69%)d 0.06( 1.81%) 0.0000 -0.0003 0.5336 -0.0161 0.0020 0.0000 0.0000 -0.1413 -0.0087 0.0036 0.0000 0.0000 -0.6703 -0.0500 0.0017 0.0010 0.0001 0.4722 0.0447 0.0025 -0.0006 0.0456 -0.0329 -0.1059 -0.0605 0.0077 ( 35.04%) -0.5919* O 7 s( 23.98%)p 3.17( 75.89%)d 0.01( 0.14%) 0.0000 0.4888 0.0287 -0.0001 0.1642 -0.0041 0.0009 0.6917 -0.0140 0.0015 -0.5032 0.0113 -0.0008 0.0083 -0.0065 -0.0297 -0.0191 0.0013 752. (0.40958) BD*( 1) S 5 - F 9 ( 74.60%) 0.8637* S 5 s( 15.15%)p 5.42( 82.17%)d 0.18( 2.68%) 0.0000 -0.0004 0.3875 0.0359 0.0054 -0.0002 0.0001 -0.0724 -0.0105 0.0088 -0.0006 0.0001 0.7049 0.0251 -0.0192 0.0004 0.0001 0.5637 0.0209 -0.0137 0.0004 -0.0337 -0.0175 0.1343 -0.0856 0.0072 ( 25.40%) -0.5040* F 9 s( 14.01%)p 6.13( 85.91%)d 0.01( 0.08%) 0.0000 0.3742 0.0078 0.0001 0.1085 -0.0021 -0.0005 -0.7259 0.0050 0.0024 -0.5660 0.0029 0.0017 -0.0042 -0.0033 0.0240 -0.0149 0.0018 753. (0.19114) BD*( 1) N 10 - S 13 ( 39.42%) 0.6279* N 10 s( 24.28%)p 3.11( 75.62%)d 0.00( 0.11%) 0.0003 -0.4927 -0.0046 0.0005 -0.3173 0.0039 0.0010 0.8049 0.0238 0.0011 0.0833 0.0116 0.0028 0.0257 -0.0043 0.0019 0.0122 0.0149 ( 60.58%) -0.7783* S 13 s( 26.47%)p 2.70( 71.57%)d 0.07( 1.96%) 0.0000 -0.0001 -0.5142 0.0181 0.0082 -0.0001 0.0001 0.2045 0.0297 0.0019 -0.0004 -0.0002 -0.7893 -0.0242 0.0048 0.0006 -0.0001 -0.2221 -0.0025 0.0029 -0.0002 0.0530 0.0181 -0.0729 0.0948 0.0463 754. (0.19482) BD*( 1) N 10 - S 14 ( 39.16%) 0.6258* N 10 s( 24.69%)p 3.05( 75.21%)d 0.00( 0.10%) 0.0003 -0.4968 -0.0063 0.0005 -0.4349 0.0067 0.0003 -0.4094 -0.0224 -0.0027 -0.6282 -0.0103 0.0003 -0.0082 -0.0270 -0.0105 -0.0083 -0.0076 ( 60.84%) -0.7800* S 14 s( 26.33%)p 2.72( 71.75%)d 0.07( 1.92%) 0.0000 0.0000 -0.5128 0.0162 0.0075 -0.0001 0.0002 0.3253 0.0340 0.0019 -0.0006 0.0002 0.5240 0.0091 -0.0057 0.0000 0.0001 0.5791 0.0220 -0.0058 -0.0004 -0.0650 -0.0593 -0.0998 0.0352 -0.0165 755. (0.13587) BD*( 1) O 11 - S 13 ( 35.50%) 0.5958* O 11 s( 24.16%)p 3.13( 75.69%)d 0.01( 0.15%) 0.0000 -0.4907 -0.0296 0.0002 -0.5471 0.0128 -0.0012 -0.3201 0.0053 -0.0009 -0.5957 0.0124 -0.0012 -0.0164 -0.0282 -0.0170 -0.0079 -0.0073 ( 64.50%) -0.8031* S 13 s( 29.48%)p 2.34( 68.88%)d 0.06( 1.63%) 0.0000 0.0003 -0.5424 -0.0254 -0.0055 -0.0001 0.0000 0.5036 0.0420 -0.0059 -0.0005 0.0001 0.3166 0.0333 0.0024 -0.0004 0.0000 0.5745 0.0437 -0.0108 -0.0002 -0.0556 -0.0968 -0.0535 -0.0297 -0.0120 756. (0.13582) BD*( 1) O 12 - S 14 ( 35.68%) 0.5973* O 12 s( 23.87%)p 3.18( 75.99%)d 0.01( 0.15%) 0.0000 0.4876 0.0300 -0.0002 0.2914 -0.0086 0.0004 -0.8150 0.0192 -0.0010 0.1015 -0.0052 -0.0005 -0.0207 0.0018 -0.0062 -0.0257 -0.0183 ( 64.32%) -0.8020* S 14 s( 29.71%)p 2.31( 68.64%)d 0.06( 1.65%) 0.0000 -0.0003 0.5445 0.0225 0.0051 0.0001 0.0000 -0.2500 -0.0229 0.0020 0.0002 0.0001 0.7813 0.0659 -0.0083 -0.0005 0.0001 -0.0919 0.0001 0.0067 0.0000 -0.0788 0.0105 -0.0146 -0.0787 -0.0618 757. (0.15664) BD*( 1) S 13 - O 15 ( 64.83%) 0.8052* S 13 s( 28.81%)p 2.41( 69.41%)d 0.06( 1.78%) 0.0000 -0.0002 0.5365 0.0172 0.0023 0.0000 0.0000 0.8102 0.0649 -0.0016 -0.0013 -0.0001 -0.0831 -0.0131 -0.0076 0.0004 0.0000 -0.1620 -0.0094 0.0030 0.0003 -0.0193 -0.0255 0.0007 0.1115 -0.0661 ( 35.17%) -0.5930* O 15 s( 23.91%)p 3.18( 75.96%)d 0.01( 0.14%) 0.0000 0.4881 0.0289 -0.0001 -0.8542 0.0187 -0.0025 0.0585 -0.0007 -0.0001 0.1616 -0.0022 0.0003 -0.0065 -0.0111 0.0009 0.0304 -0.0165 758. (0.40546) BD*( 1) S 13 - F 17 ( 74.41%) 0.8626* S 13 s( 15.30%)p 5.36( 82.05%)d 0.17( 2.65%) 0.0000 -0.0004 0.3898 -0.0315 0.0061 -0.0002 0.0000 -0.1459 -0.0025 0.0017 0.0003 -0.0001 -0.4897 -0.0112 0.0057 0.0002 0.0000 0.7471 0.0263 -0.0212 0.0005 0.0212 -0.0428 -0.1166 -0.0343 0.0971 ( 25.59%) -0.5059* F 17 s( 14.45%)p 5.91( 85.46%)d 0.01( 0.09%) 0.0000 0.3800 0.0083 0.0000 0.1542 -0.0014 -0.0006 0.4714 -0.0019 -0.0014 -0.7801 0.0064 0.0029 0.0044 -0.0070 -0.0220 -0.0062 0.0164 759. (0.15701) BD*( 1) S 14 - O 16 ( 64.75%) 0.8046* S 14 s( 28.67%)p 2.43( 69.54%)d 0.06( 1.79%) 0.0000 -0.0003 0.5352 0.0155 0.0025 0.0000 0.0000 0.8210 0.0639 -0.0021 -0.0014 0.0000 -0.0976 -0.0102 0.0036 -0.0002 0.0000 0.0852 0.0171 0.0060 -0.0003 -0.0471 0.0299 -0.0055 0.1047 -0.0615 ( 35.25%) -0.5938* O 16 s( 23.78%)p 3.20( 76.08%)d 0.01( 0.14%) 0.0000 0.4868 0.0285 -0.0002 -0.8552 0.0190 -0.0017 0.1421 -0.0045 0.0005 -0.0945 0.0022 0.0002 -0.0093 0.0084 -0.0014 0.0301 -0.0174 760. (0.40076) BD*( 1) S 14 - F 18 ( 74.50%) 0.8631* S 14 s( 15.33%)p 5.35( 81.99%)d 0.17( 2.67%) 0.0000 -0.0005 0.3904 -0.0293 0.0054 -0.0002 0.0000 -0.3565 -0.0076 0.0099 -0.0001 0.0000 -0.2793 -0.0143 0.0118 -0.0005 0.0001 0.7832 0.0239 -0.0179 0.0004 0.0473 -0.0961 -0.0797 0.0061 0.0943 ( 25.50%) -0.5050* F 18 s( 14.30%)p 5.99( 85.61%)d 0.01( 0.08%) 0.0000 0.3781 0.0079 0.0000 0.3746 -0.0031 -0.0014 0.3058 -0.0034 -0.0013 -0.7889 0.0046 0.0025 0.0066 -0.0173 -0.0141 0.0013 0.0174 761. (0.18237) BD*( 1) N 19 - S 22 ( 39.91%) 0.6318* N 19 s( 25.30%)p 2.94( 74.44%)d 0.01( 0.26%) 0.0003 -0.5030 -0.0031 0.0007 0.0957 0.0108 0.0017 -0.7417 -0.0065 0.0012 0.4297 0.0194 0.0007 -0.0007 -0.0042 0.0307 0.0380 0.0151 ( 60.09%) -0.7752* S 22 s( 27.35%)p 2.59( 70.89%)d 0.06( 1.76%) 0.0000 0.0000 -0.5228 0.0132 0.0077 -0.0001 -0.0001 -0.2181 0.0023 0.0031 -0.0001 0.0002 0.6332 0.0423 -0.0022 -0.0015 -0.0001 -0.5085 -0.0028 0.0083 0.0004 0.0561 -0.0433 0.1010 0.0483 -0.0022 762. (0.19108) BD*( 1) N 19 - S 23 ( 39.53%) 0.6288* N 19 s( 24.78%)p 3.03( 74.97%)d 0.01( 0.26%) 0.0003 -0.4978 -0.0020 0.0007 -0.5911 -0.0097 0.0011 -0.1020 0.0149 0.0022 -0.6239 -0.0141 -0.0001 -0.0189 -0.0415 -0.0151 -0.0133 -0.0085 ( 60.47%) -0.7776* S 23 s( 26.49%)p 2.71( 71.68%)d 0.07( 1.83%) 0.0000 0.0000 -0.5144 -0.0153 0.0076 -0.0001 0.0001 0.5379 0.0226 -0.0072 -0.0008 0.0000 -0.0667 0.0217 0.0068 -0.0007 0.0002 0.6489 0.0273 -0.0041 -0.0010 0.0152 -0.1092 0.0230 -0.0380 -0.0645 763. (0.13385) BD*( 1) O 20 - S 22 ( 35.62%) 0.5969* O 20 s( 24.02%)p 3.16( 75.84%)d 0.01( 0.15%) 0.0000 -0.4892 -0.0297 0.0002 -0.7101 0.0162 -0.0008 -0.1547 0.0054 -0.0005 -0.4794 0.0101 -0.0009 -0.0098 -0.0299 -0.0071 -0.0208 0.0009 ( 64.38%) -0.8023* S 22 s( 29.62%)p 2.32( 68.72%)d 0.06( 1.65%) 0.0000 0.0003 -0.5437 -0.0246 -0.0055 -0.0001 0.0000 0.6795 0.0543 -0.0101 0.0000 -0.0001 0.1476 0.0130 -0.0041 -0.0001 0.0001 0.4456 0.0433 -0.0017 0.0000 -0.0371 -0.1044 -0.0256 -0.0600 -0.0026 764. (0.12866) BD*( 1) O 21 - S 23 ( 35.92%) 0.5993* O 21 s( 23.88%)p 3.18( 75.97%)d 0.01( 0.15%) 0.0000 -0.4876 -0.0311 0.0002 0.0049 0.0015 0.0001 -0.7899 0.0185 -0.0011 0.3680 -0.0060 0.0004 0.0010 -0.0001 0.0258 0.0275 0.0093 ( 64.08%) -0.8005* S 23 s( 30.22%)p 2.26( 68.19%)d 0.05( 1.59%) 0.0000 0.0004 -0.5490 0.0281 -0.0054 -0.0001 -0.0001 0.0027 -0.0050 -0.0050 0.0000 0.0000 0.7410 0.0685 -0.0112 0.0002 -0.0001 -0.3562 -0.0323 0.0044 -0.0002 0.0081 -0.0077 0.0759 0.0925 0.0382 765. (0.16429) BD*( 1) S 22 - O 24 ( 65.13%) 0.8070* S 22 s( 27.90%)p 2.52( 70.26%)d 0.07( 1.84%) 0.0000 -0.0003 0.5280 0.0133 0.0019 0.0000 0.0000 0.0000 0.0064 0.0018 0.0000 0.0001 0.7374 0.0612 0.0012 -0.0011 0.0000 0.3929 0.0246 -0.0060 -0.0002 0.0186 0.0088 0.0973 -0.0897 -0.0214 ( 34.87%) -0.5905* O 24 s( 23.96%)p 3.17( 75.91%)d 0.01( 0.13%) 0.0000 0.4887 0.0278 -0.0002 -0.0206 0.0012 -0.0001 -0.7689 0.0166 -0.0017 -0.4089 0.0090 -0.0016 0.0019 0.0008 0.0253 -0.0250 -0.0075 766. (0.40851) BD*( 1) S 22 - F 26 ( 74.60%) 0.8637* S 22 s( 15.18%)p 5.41( 82.15%)d 0.18( 2.67%) 0.0000 -0.0004 0.3882 -0.0326 0.0062 -0.0002 0.0000 0.6750 0.0278 -0.0213 0.0010 0.0000 0.0565 0.0013 0.0020 -0.0002 -0.0001 -0.6009 -0.0138 0.0110 -0.0003 0.0052 -0.1406 -0.0118 0.0807 0.0170 ( 25.40%) -0.5039* F 26 s( 14.22%)p 6.03( 85.70%)d 0.01( 0.08%) 0.0000 0.3770 0.0083 0.0000 -0.7009 0.0052 0.0024 -0.0525 -0.0006 0.0002 0.6024 -0.0031 -0.0020 0.0022 -0.0245 -0.0020 0.0142 0.0040 767. (0.16204) BD*( 1) S 23 - O 25 ( 65.05%) 0.8066* S 23 s( 28.29%)p 2.47( 69.89%)d 0.06( 1.82%) 0.0000 -0.0003 0.5317 -0.0150 0.0020 0.0000 0.0001 -0.0622 0.0030 0.0051 0.0000 0.0000 0.6435 0.0511 -0.0019 -0.0008 0.0001 0.5259 0.0429 0.0018 -0.0009 -0.0080 -0.0040 0.1097 -0.0778 -0.0049 ( 34.95%) -0.5912* O 25 s( 24.03%)p 3.16( 75.83%)d 0.01( 0.13%) 0.0000 0.4894 0.0281 -0.0002 0.0528 -0.0005 0.0006 -0.6818 0.0150 -0.0018 -0.5389 0.0110 -0.0007 -0.0016 -0.0017 0.0311 -0.0190 0.0035 768. (0.41202) BD*( 1) S 23 - F 27 ( 74.66%) 0.8641* S 23 s( 15.07%)p 5.46( 82.25%)d 0.18( 2.68%) 0.0000 0.0004 -0.3864 -0.0371 -0.0054 0.0002 -0.0001 -0.8186 -0.0274 0.0198 -0.0005 0.0000 -0.0858 -0.0091 0.0066 -0.0005 0.0000 0.3783 0.0184 -0.0148 0.0006 -0.0290 0.1128 0.0150 -0.1112 0.0254 ( 25.34%) -0.5034* F 27 s( 14.00%)p 6.14( 85.92%)d 0.01( 0.08%) 0.0000 -0.3741 -0.0079 -0.0001 0.8231 -0.0044 -0.0026 0.1037 -0.0010 -0.0004 -0.4135 0.0039 0.0015 -0.0048 0.0194 0.0025 -0.0194 0.0060 769. (0.03259) BD*( 1) P 29 - C 30 ( 57.52%) 0.7584* P 29 s( 25.43%)p 2.91( 73.95%)d 0.02( 0.61%) 0.0000 0.0003 0.5043 0.0034 -0.0004 0.0000 0.0000 0.1155 0.0012 0.0000 -0.0001 -0.0001 0.6964 0.0016 -0.0041 0.0002 -0.0001 0.4911 0.0004 -0.0017 -0.0005 0.0101 0.0077 0.0618 -0.0464 -0.0021 ( 42.48%) -0.6518* C 30 s( 24.54%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0002 0.4951 -0.0188 -0.0007 -0.0853 -0.0011 0.0021 -0.7106 -0.0104 0.0088 -0.4904 -0.0052 0.0069 0.0063 0.0043 0.0319 -0.0212 -0.0009 770. (0.03705) BD*( 1) P 29 - C 34 ( 56.48%) 0.7515* P 29 s( 26.97%)p 2.69( 72.45%)d 0.02( 0.58%) 0.0000 0.0003 0.5193 0.0006 -0.0002 0.0000 -0.0002 0.7164 0.0011 0.0032 -0.0007 0.0001 -0.4569 0.0028 0.0015 0.0001 0.0000 -0.0511 -0.0016 0.0016 -0.0005 -0.0602 -0.0109 0.0074 0.0261 -0.0366 ( 43.52%) -0.6597* C 34 s( 24.05%)p 3.15( 75.80%)d 0.01( 0.16%) 0.0002 0.4901 -0.0162 -0.0007 -0.7322 0.0062 0.0090 0.4641 -0.0045 -0.0059 0.0794 -0.0022 0.0001 -0.0309 -0.0055 0.0032 0.0143 -0.0198 771. (0.04073) BD*( 1) P 29 - C 38 ( 59.96%) 0.7743* P 29 s( 22.39%)p 3.43( 76.89%)d 0.03( 0.72%) 0.0000 0.0004 0.4732 0.0006 0.0007 0.0000 0.0000 -0.2277 0.0030 0.0030 -0.0002 -0.0001 0.2655 0.0071 -0.0001 -0.0001 0.0001 -0.8040 -0.0092 0.0053 0.0002 -0.0110 0.0360 -0.0408 -0.0018 0.0639 ( 40.04%) -0.6328* C 38 s( 26.08%)p 2.83( 73.78%)d 0.01( 0.14%) 0.0002 0.5103 -0.0207 -0.0006 0.2005 0.0035 -0.0019 -0.2658 -0.0076 0.0027 0.7915 0.0185 -0.0082 -0.0046 0.0143 -0.0182 -0.0011 0.0285 772. (0.04564) BD*( 1) P 29 - C 42 ( 58.22%) 0.7630* P 29 s( 25.19%)p 2.94( 74.18%)d 0.02( 0.62%) 0.0000 0.0006 0.5019 -0.0028 0.0002 0.0000 0.0001 -0.6431 0.0031 -0.0001 0.0004 0.0001 -0.4771 0.0087 0.0036 0.0006 0.0000 0.3170 0.0070 0.0028 -0.0005 0.0569 -0.0357 -0.0264 0.0213 -0.0241 ( 41.78%) -0.6463* C 42 s( 22.44%)p 3.45( 77.42%)d 0.01( 0.15%) 0.0001 0.4733 -0.0204 -0.0008 0.6560 -0.0184 -0.0078 0.4685 -0.0056 -0.0059 -0.3515 0.0150 0.0026 0.0269 -0.0188 -0.0141 0.0084 -0.0108 773. (0.00601) BD*( 1) C 30 - H 31 ( 38.79%) 0.6228* C 30 s( 23.66%)p 3.22( 76.28%)d 0.00( 0.06%) -0.0001 0.4863 0.0095 0.0000 -0.7813 0.0021 -0.0016 0.3835 -0.0138 0.0033 0.0705 -0.0109 0.0021 -0.0120 0.0019 0.0008 0.0177 -0.0132 ( 61.21%) -0.7824* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0003 0.0157 -0.0100 -0.0041 774. (0.01240) BD*( 1) C 30 - H 32 ( 35.33%) 0.5944* C 30 s( 26.55%)p 2.76( 73.40%)d 0.00( 0.06%) 0.0000 -0.5152 -0.0055 -0.0003 -0.2865 0.0000 -0.0009 0.2131 0.0157 -0.0016 -0.7786 0.0037 -0.0044 0.0063 -0.0115 0.0135 0.0028 -0.0141 ( 64.67%) -0.8042* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 0.0000 0.0063 -0.0020 0.0187 775. (0.00767) BD*( 1) C 30 - H 33 ( 36.88%) 0.6073* C 30 s( 25.20%)p 2.97( 74.74%)d 0.00( 0.06%) 0.0000 -0.5019 -0.0074 -0.0001 -0.5472 0.0046 -0.0007 -0.5483 0.0096 -0.0049 0.3836 0.0100 -0.0002 -0.0132 0.0169 0.0111 -0.0023 0.0006 ( 63.12%) -0.7945* H 33 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0002 0.0143 0.0121 -0.0075 776. (0.01048) BD*( 1) C 34 - H 35 ( 36.26%) 0.6022* C 34 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.06%) 0.0000 -0.5106 -0.0077 -0.0001 -0.3771 -0.0127 -0.0001 0.0748 0.0063 0.0006 -0.7685 0.0064 -0.0002 0.0026 -0.0108 -0.0023 -0.0025 -0.0216 ( 63.74%) -0.7984* H 35 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0018 0.0121 0.0000 0.0121 777. (0.00762) BD*( 1) C 34 - H 36 ( 36.62%) 0.6051* C 34 s( 25.27%)p 2.96( 74.67%)d 0.00( 0.06%) -0.0001 0.5026 0.0068 0.0001 -0.1929 0.0180 0.0001 -0.7807 -0.0111 -0.0039 -0.3155 -0.0007 -0.0020 0.0132 0.0059 0.0134 -0.0093 -0.0093 ( 63.38%) -0.7961* H 36 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0003 -0.0026 0.0184 0.0059 778. (0.00761) BD*( 1) C 34 - H 37 ( 36.39%) 0.6032* C 34 s( 24.55%)p 3.07( 75.39%)d 0.00( 0.06%) 0.0000 -0.4954 -0.0050 -0.0002 -0.5316 -0.0129 -0.0044 -0.4103 0.0088 -0.0003 0.5502 0.0006 0.0032 -0.0104 0.0127 0.0174 0.0039 -0.0007 ( 63.61%) -0.7976* H 37 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0005 0.0154 0.0082 -0.0092 779. (0.00436) BD*( 1) C 38 - H 39 ( 38.11%) 0.6173* C 38 s( 24.66%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 0.4965 0.0094 0.0002 -0.0833 0.0024 -0.0007 -0.6832 -0.0019 -0.0013 -0.5282 0.0141 -0.0032 0.0021 0.0020 0.0175 -0.0160 -0.0023 ( 61.89%) -0.7867* H 39 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0004 0.0004 0.0011 0.0150 0.0119 780. (0.00453) BD*( 1) C 38 - H 40 ( 38.61%) 0.6214* C 38 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) 0.0000 0.4955 0.0108 0.0001 -0.7493 0.0067 -0.0024 0.4379 -0.0063 0.0018 0.0178 0.0119 -0.0019 -0.0177 -0.0050 0.0028 0.0111 -0.0100 ( 61.39%) -0.7835* H 40 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0003 0.0164 -0.0101 -0.0002 781. (0.00418) BD*( 1) C 38 - H 41 ( 37.48%) 0.6122* C 38 s( 24.66%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 -0.4965 -0.0076 -0.0002 -0.6249 -0.0017 -0.0006 -0.5196 0.0039 -0.0020 0.3037 -0.0124 0.0024 -0.0190 0.0071 0.0061 -0.0062 0.0096 ( 62.52%) -0.7907* H 41 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0003 0.0149 0.0109 -0.0053 782. (0.01485) BD*( 1) C 42 - H 43 ( 39.00%) 0.6245* C 42 s( 22.32%)p 3.48( 77.61%)d 0.00( 0.08%) -0.0001 0.4724 0.0036 -0.0004 -0.6962 -0.0073 -0.0004 0.5370 0.0000 0.0007 0.0519 0.0145 -0.0006 -0.0232 -0.0014 -0.0010 -0.0015 -0.0157 ( 61.00%) -0.7810* H 43 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0028 0.0006 0.0140 -0.0072 -0.0031 783. (0.01708) BD*( 1) C 42 - H 44 ( 35.80%) 0.5984* C 42 s( 24.50%)p 3.08( 75.44%)d 0.00( 0.07%) 0.0000 -0.4949 -0.0003 0.0001 -0.2303 0.0095 0.0008 0.2148 -0.0040 0.0019 -0.8093 -0.0044 -0.0061 0.0019 -0.0162 0.0069 -0.0054 -0.0180 ( 64.20%) -0.8012* H 44 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0030 -0.0002 0.0064 -0.0053 0.0196 784. (0.01382) BD*( 1) C 42 - C 45 ( 48.02%) 0.6930* C 42 s( 30.76%)p 2.25( 69.21%)d 0.00( 0.03%) -0.0002 -0.5541 -0.0234 -0.0012 0.1730 0.0096 0.0012 0.6665 0.0110 0.0032 0.4665 0.0042 0.0016 -0.0048 0.0011 -0.0154 0.0071 -0.0025 ( 51.98%) -0.7210* C 45 s( 27.44%)p 2.64( 72.52%)d 0.00( 0.04%) -0.0003 -0.5236 -0.0171 -0.0001 -0.2048 0.0028 0.0014 -0.7081 -0.0083 -0.0012 -0.4262 -0.0042 0.0003 -0.0070 -0.0032 -0.0140 0.0113 0.0025 785. (0.01648) BD*( 1) C 45 - H 46 ( 38.84%) 0.6232* C 45 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) 0.0001 -0.4747 0.0178 0.0001 -0.7217 0.0142 -0.0024 0.4889 0.0004 0.0056 0.1164 0.0023 0.0040 0.0210 0.0039 -0.0013 -0.0111 0.0120 ( 61.16%) -0.7820* H 46 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0004 0.0154 -0.0137 -0.0004 786. (0.01780) BD*( 1) C 45 - H 47 ( 40.85%) 0.6392* C 45 s( 21.63%)p 3.62( 78.29%)d 0.00( 0.07%) -0.0001 0.4648 -0.0168 -0.0004 -0.2835 0.0069 0.0013 0.2250 -0.0146 0.0004 -0.8072 0.0017 0.0047 -0.0038 0.0141 -0.0123 -0.0002 0.0191 ( 59.15%) -0.7691* H 47 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0018 0.0008 0.0060 -0.0025 0.0159 787. (0.00780) BD*( 1) C 45 - C 48 ( 48.88%) 0.6992* C 45 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) -0.0002 -0.5331 -0.0219 -0.0004 0.5962 0.0054 0.0007 0.4559 0.0177 -0.0006 -0.3888 0.0153 0.0011 -0.0123 0.0122 0.0074 -0.0041 0.0023 ( 51.12%) -0.7150* C 48 s( 30.00%)p 2.33( 69.96%)d 0.00( 0.04%) -0.0005 -0.5472 -0.0223 -0.0005 -0.5727 0.0064 0.0026 -0.4594 -0.0028 0.0032 0.4002 -0.0157 -0.0003 -0.0130 0.0115 0.0090 -0.0022 0.0033 788. (0.00867) BD*( 1) C 48 - H 49 ( 40.87%) 0.6393* C 48 s( 23.15%)p 3.32( 76.78%)d 0.00( 0.07%) 0.0000 0.4811 -0.0079 -0.0003 -0.7326 0.0070 -0.0014 0.4605 0.0139 -0.0007 0.1369 -0.0060 -0.0002 -0.0202 -0.0049 0.0041 0.0083 -0.0123 ( 59.13%) -0.7690* H 49 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0005 0.0172 -0.0099 -0.0034 789. (0.00553) BD*( 1) C 48 - H 50 ( 40.18%) 0.6339* C 48 s( 23.09%)p 3.33( 76.84%)d 0.00( 0.07%) -0.0001 0.4806 -0.0023 -0.0002 -0.2173 0.0048 -0.0005 -0.7083 -0.0016 -0.0009 -0.4682 -0.0140 -0.0004 0.0079 0.0063 0.0201 -0.0129 -0.0011 ( 59.82%) -0.7734* H 50 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0003 0.0042 0.0166 0.0104 790. (0.00836) BD*( 1) C 48 - H 51 ( 39.21%) 0.6262* C 48 s( 23.80%)p 3.20( 76.13%)d 0.00( 0.07%) 0.0000 -0.4877 0.0094 0.0000 -0.2943 -0.0113 0.0011 0.2719 -0.0102 0.0015 -0.7750 -0.0040 -0.0016 0.0054 -0.0145 0.0111 -0.0010 -0.0176 ( 60.79%) -0.7797* H 51 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0004 0.0087 -0.0065 0.0161 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - S 4 81.3 183.9 75.0 183.0 6.4 95.8 2.4 3.3 2. BD ( 1) N 1 - S 5 44.4 344.7 38.4 344.9 6.1 133.5 167.0 2.7 3. BD ( 1) O 2 - S 4 29.1 350.9 29.3 354.0 1.5 151.6 175.0 2.1 4. BD ( 1) O 3 - S 5 67.0 186.4 66.9 184.8 1.5 112.6 4.1 2.2 5. BD ( 1) S 4 - O 6 49.4 245.2 51.8 244.8 2.4 129.0 65.4 1.6 7. BD ( 1) S 5 - O 7 53.7 255.1 54.7 258.5 2.9 125.2 76.7 1.7 8. BD ( 1) S 5 - F 9 52.5 98.6 51.4 96.0 2.3 -- -- -- 9. BD ( 1) N 10 - S 13 102.5 288.6 96.3 290.6 6.5 75.2 106.3 3.2 10. BD ( 1) N 10 - S 14 46.9 51.3 43.7 45.4 5.3 133.0 235.6 3.2 11. BD ( 1) O 11 - S 13 48.3 30.9 46.8 30.5 1.6 133.3 213.1 2.3 12. BD ( 1) O 12 - S 14 84.5 290.5 83.5 289.6 1.4 95.5 107.9 2.6 13. BD ( 1) S 13 - O 15 98.8 355.0 100.8 353.2 2.7 79.2 176.1 2.3 14. BD ( 1) S 13 - F 17 32.3 252.0 34.4 253.5 2.3 -- -- -- 15. BD ( 1) S 14 - O 16 82.8 349.9 83.1 353.2 3.3 96.2 170.6 1.2 16. BD ( 1) S 14 - F 18 31.5 219.5 29.8 218.5 1.8 -- -- -- 17. BD ( 1) N 19 - S 22 122.9 105.3 120.8 98.2 6.4 54.5 287.6 3.2 18. BD ( 1) N 19 - S 23 39.4 0.5 43.5 8.1 6.5 140.5 176.0 2.9 19. BD ( 1) O 20 - S 22 55.2 13.5 56.5 12.2 1.7 123.3 192.2 1.8 20. BD ( 1) O 21 - S 23 113.9 91.5 115.1 90.5 1.6 64.3 270.5 2.0 21. BD ( 1) S 22 - O 24 62.2 86.7 62.8 89.4 2.5 118.0 268.5 1.6 22. BD ( 1) S 22 - F 26 130.4 4.0 131.4 5.0 1.2 -- -- -- 23. BD ( 1) S 23 - O 25 53.2 93.4 50.6 94.5 2.7 128.2 274.5 1.7 24. BD ( 1) S 23 - F 27 116.6 7.2 114.7 6.1 2.1 -- -- -- 25. BD ( 1) P 29 - C 30 55.6 82.9 55.2 80.5 2.0 -- -- -- 26. BD ( 1) P 29 - C 34 95.2 327.1 93.5 327.8 1.9 -- -- -- 27. BD ( 1) P 29 - C 38 156.8 129.4 -- -- -- 22.9 306.7 1.1 28. BD ( 1) P 29 - C 42 68.1 215.6 -- -- -- 113.2 36.0 1.4 29. BD ( 1) C 30 - H 31 84.9 154.1 85.9 154.5 1.0 -- -- -- 30. BD ( 1) C 30 - H 32 24.7 324.2 25.2 321.7 1.2 -- -- -- 31. BD ( 1) C 30 - H 33 116.2 44.2 117.1 45.0 1.2 -- -- -- 32. BD ( 1) C 34 - H 35 27.3 350.7 27.6 348.2 1.2 -- -- -- 34. BD ( 1) C 34 - H 37 128.1 37.2 129.2 36.2 1.4 -- -- -- 39. BD ( 1) C 42 - H 44 21.6 319.4 20.5 315.9 1.6 -- -- -- 40. BD ( 1) C 42 - C 45 121.8 254.4 123.8 254.9 2.1 60.0 74.4 1.8 41. BD ( 1) C 45 - H 46 96.6 325.7 98.1 325.1 1.6 -- -- -- 42. BD ( 1) C 45 - H 47 155.6 141.5 156.6 142.5 1.0 -- -- -- 43. BD ( 1) C 45 - C 48 62.1 218.1 64.1 218.1 2.0 -- -- -- 114. LP ( 1) N 1 -- -- 148.5 50.9 -- -- -- -- 115. LP ( 2) N 1 -- -- 108.1 272.3 -- -- -- -- 117. LP ( 2) O 2 -- -- 114.6 29.1 -- -- -- -- 118. LP ( 3) O 2 -- -- 105.3 291.8 -- -- -- -- 120. LP ( 2) O 3 -- -- 136.0 121.1 -- -- -- -- 121. LP ( 3) O 3 -- -- 125.2 258.1 -- -- -- -- 123. LP ( 2) O 6 -- -- 68.7 352.8 -- -- -- -- 124. LP ( 3) O 6 -- -- 132.7 283.9 -- -- -- -- 126. LP ( 2) O 7 -- -- 106.5 179.3 -- -- -- -- 127. LP ( 3) O 7 -- -- 139.3 288.8 -- -- -- -- 129. LP ( 2) F 8 -- -- 51.3 219.4 -- -- -- -- 130. LP ( 3) F 8 -- -- 129.0 170.1 -- -- -- -- 132. LP ( 2) F 9 -- -- 37.7 290.0 -- -- -- -- 133. LP ( 3) F 9 -- -- 84.4 192.5 -- -- -- -- 134. LP ( 1) N 10 -- -- 111.8 160.8 -- -- -- -- 135. LP ( 2) N 10 -- -- 136.7 33.0 -- -- -- -- 137. LP ( 2) O 11 -- -- 70.3 140.7 -- -- -- -- 138. LP ( 3) O 11 -- -- 130.7 68.7 -- -- -- -- 140. LP ( 2) O 12 -- -- 119.3 202.6 -- -- -- -- 141. LP ( 3) O 12 -- -- 150.4 9.7 -- -- -- -- 143. LP ( 2) O 15 -- -- 63.8 79.4 -- -- -- -- 144. LP ( 3) O 15 -- -- 151.4 103.9 -- -- -- -- 146. LP ( 2) O 16 -- -- 119.7 265.1 -- -- -- -- 147. LP ( 3) O 16 -- -- 149.6 68.1 -- -- -- -- 149. LP ( 2) F 17 -- -- 97.9 328.7 -- -- -- -- 150. LP ( 3) F 17 -- -- 58.8 53.9 -- -- -- -- 152. LP ( 2) F 18 -- -- 65.9 355.2 -- -- -- -- 153. LP ( 3) F 18 -- -- 70.4 94.3 -- -- -- -- 154. LP ( 1) N 19 -- -- 108.5 249.6 -- -- -- -- 155. LP ( 2) N 19 -- -- 52.3 166.8 -- -- -- -- 157. LP ( 2) O 20 -- -- 83.7 278.1 -- -- -- -- 158. LP ( 3) O 20 -- -- 34.9 178.9 -- -- -- -- 160. LP ( 2) O 21 -- -- 149.1 231.9 -- -- -- -- 161. LP ( 3) O 21 -- -- 72.8 172.8 -- -- -- -- 163. LP ( 2) O 24 -- -- 41.0 322.2 -- -- -- -- 164. LP ( 3) O 24 -- -- 61.5 194.1 -- -- -- -- 166. LP ( 2) O 25 -- -- 134.3 133.3 -- -- -- -- 167. LP ( 3) O 25 -- -- 69.1 200.9 -- -- -- -- 169. LP ( 2) F 26 -- -- 88.6 92.4 -- -- -- -- 170. LP ( 3) F 26 -- -- 40.6 0.5 -- -- -- -- 172. LP ( 2) F 27 -- -- 36.2 52.8 -- -- -- -- 173. LP ( 3) F 27 -- -- 112.5 108.7 -- -- -- -- 745. BD*( 1) N 1 - S 4 81.3 183.9 75.0 183.0 6.4 95.8 2.4 3.3 746. BD*( 1) N 1 - S 5 44.4 344.7 38.4 344.9 6.1 133.5 167.0 2.7 747. BD*( 1) O 2 - S 4 29.1 350.9 29.3 354.0 1.5 151.6 175.0 2.1 748. BD*( 1) O 3 - S 5 67.0 186.4 66.9 184.8 1.5 112.6 4.1 2.2 749. BD*( 1) S 4 - O 6 49.4 245.2 51.8 244.8 2.4 129.0 65.4 1.6 751. BD*( 1) S 5 - O 7 53.7 255.1 54.7 258.5 2.9 125.2 76.7 1.7 752. BD*( 1) S 5 - F 9 52.5 98.6 51.4 96.0 2.3 -- -- -- 753. BD*( 1) N 10 - S 13 102.5 288.6 96.3 290.6 6.5 75.2 106.3 3.2 754. BD*( 1) N 10 - S 14 46.9 51.3 43.7 45.4 5.3 133.0 235.6 3.2 755. BD*( 1) O 11 - S 13 48.3 30.9 46.8 30.5 1.6 133.3 213.1 2.3 756. BD*( 1) O 12 - S 14 84.5 290.5 83.5 289.6 1.4 95.5 107.9 2.6 757. BD*( 1) S 13 - O 15 98.8 355.0 100.8 353.2 2.7 79.2 176.1 2.3 758. BD*( 1) S 13 - F 17 32.3 252.0 34.4 253.5 2.3 -- -- -- 759. BD*( 1) S 14 - O 16 82.8 349.9 83.1 353.2 3.3 96.2 170.6 1.2 760. BD*( 1) S 14 - F 18 31.5 219.5 29.8 218.5 1.8 -- -- -- 761. BD*( 1) N 19 - S 22 122.9 105.3 120.8 98.2 6.4 54.5 287.6 3.2 762. BD*( 1) N 19 - S 23 39.4 0.5 43.5 8.1 6.5 140.5 176.0 2.9 763. BD*( 1) O 20 - S 22 55.2 13.5 56.5 12.2 1.7 123.3 192.2 1.8 764. BD*( 1) O 21 - S 23 113.9 91.5 115.1 90.5 1.6 64.3 270.5 2.0 765. BD*( 1) S 22 - O 24 62.2 86.7 62.8 89.4 2.5 118.0 268.5 1.6 766. BD*( 1) S 22 - F 26 130.4 4.0 131.4 5.0 1.2 -- -- -- 767. BD*( 1) S 23 - O 25 53.2 93.4 50.6 94.5 2.7 128.2 274.5 1.7 768. BD*( 1) S 23 - F 27 116.6 7.2 114.7 6.1 2.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - S 4 /192. RY*( 2) O 2 0.50 1.89 0.028 1. BD ( 1) N 1 - S 4 /218. RY*( 2) S 4 1.02 1.68 0.037 1. BD ( 1) N 1 - S 4 /239. RY*( 6) S 5 1.04 2.42 0.045 1. BD ( 1) N 1 - S 4 /747. BD*( 1) O 2 - S 4 1.97 1.16 0.044 1. BD ( 1) N 1 - S 4 /748. BD*( 1) O 3 - S 5 0.90 1.19 0.030 1. BD ( 1) N 1 - S 4 /749. BD*( 1) S 4 - O 6 1.49 1.15 0.038 1. BD ( 1) N 1 - S 4 /750. BD*( 1) S 4 - F 8 4.72 0.87 0.064 2. BD ( 1) N 1 - S 5 /205. RY*( 2) O 3 0.76 1.82 0.034 2. BD ( 1) N 1 - S 5 /222. RY*( 6) S 4 1.20 2.41 0.048 2. BD ( 1) N 1 - S 5 /235. RY*( 2) S 5 1.06 1.63 0.038 2. BD ( 1) N 1 - S 5 /746. BD*( 1) N 1 - S 5 0.76 1.04 0.026 2. BD ( 1) N 1 - S 5 /747. BD*( 1) O 2 - S 4 1.41 1.12 0.037 2. BD ( 1) N 1 - S 5 /748. BD*( 1) O 3 - S 5 2.03 1.15 0.044 2. BD ( 1) N 1 - S 5 /751. BD*( 1) S 5 - O 7 1.76 1.13 0.041 2. BD ( 1) N 1 - S 5 /752. BD*( 1) S 5 - F 9 4.77 0.85 0.063 3. BD ( 1) O 2 - S 4 /219. RY*( 3) S 4 0.72 1.86 0.033 3. BD ( 1) O 2 - S 4 /746. BD*( 1) N 1 - S 5 1.70 1.21 0.042 3. BD ( 1) O 2 - S 4 /749. BD*( 1) S 4 - O 6 1.10 1.29 0.035 3. BD ( 1) O 2 - S 4 /750. BD*( 1) S 4 - F 8 4.79 1.01 0.069 4. BD ( 1) O 3 - S 5 /236. RY*( 3) S 5 0.80 1.86 0.035 4. BD ( 1) O 3 - S 5 /745. BD*( 1) N 1 - S 4 1.63 1.24 0.042 4. BD ( 1) O 3 - S 5 /751. BD*( 1) S 5 - O 7 0.80 1.30 0.030 4. BD ( 1) O 3 - S 5 /752. BD*( 1) S 5 - F 9 4.44 1.02 0.067 5. BD ( 1) S 4 - O 6 /745. BD*( 1) N 1 - S 4 1.03 1.23 0.033 5. BD ( 1) S 4 - O 6 /747. BD*( 1) O 2 - S 4 1.02 1.29 0.033 5. BD ( 1) S 4 - O 6 /750. BD*( 1) S 4 - F 8 4.75 1.01 0.069 6. BD ( 1) S 4 - F 8 /217. RY*( 1) S 4 1.35 1.59 0.042 6. BD ( 1) S 4 - F 8 /745. BD*( 1) N 1 - S 4 1.66 1.05 0.039 6. BD ( 1) S 4 - F 8 /747. BD*( 1) O 2 - S 4 2.52 1.11 0.049 6. BD ( 1) S 4 - F 8 /749. BD*( 1) S 4 - O 6 2.48 1.11 0.049 6. BD ( 1) S 4 - F 8 /750. BD*( 1) S 4 - F 8 3.12 0.83 0.051 7. BD ( 1) S 5 - O 7 /746. BD*( 1) N 1 - S 5 1.17 1.20 0.035 7. BD ( 1) S 5 - O 7 /748. BD*( 1) O 3 - S 5 0.81 1.31 0.030 7. BD ( 1) S 5 - O 7 /752. BD*( 1) S 5 - F 9 4.65 1.01 0.068 8. BD ( 1) S 5 - F 9 /234. RY*( 1) S 5 1.29 1.60 0.041 8. BD ( 1) S 5 - F 9 /746. BD*( 1) N 1 - S 5 2.06 1.03 0.043 8. BD ( 1) S 5 - F 9 /748. BD*( 1) O 3 - S 5 2.31 1.14 0.047 8. BD ( 1) S 5 - F 9 /751. BD*( 1) S 5 - O 7 2.45 1.12 0.048 8. BD ( 1) S 5 - F 9 /752. BD*( 1) S 5 - F 9 2.96 0.84 0.049 47. CR ( 1) N 1 /218. RY*( 2) S 4 1.19 15.01 0.121 47. CR ( 1) N 1 /235. RY*( 2) S 5 0.99 15.00 0.111 48. CR ( 1) O 2 /219. RY*( 3) S 4 1.92 19.75 0.176 48. CR ( 1) O 2 /222. RY*( 6) S 4 1.11 20.48 0.135 48. CR ( 1) O 2 /223. RY*( 7) S 4 0.52 20.61 0.092 49. CR ( 1) O 3 /236. RY*( 3) S 5 2.19 19.73 0.188 49. CR ( 1) O 3 /239. RY*( 6) S 5 1.32 20.43 0.147 49. CR ( 1) O 3 /751. BD*( 1) S 5 - O 7 0.59 19.17 0.099 50. CR ( 1) S 4 /750. BD*( 1) S 4 - F 8 0.72 87.84 0.253 51. CR ( 2) S 4 /179. RY*( 2) N 1 0.98 10.43 0.090 51. CR ( 2) S 4 /746. BD*( 1) N 1 - S 5 1.26 9.42 0.102 51. CR ( 2) S 4 /747. BD*( 1) O 2 - S 4 0.72 9.51 0.077 51. CR ( 2) S 4 /749. BD*( 1) S 4 - O 6 0.73 9.50 0.078 51. CR ( 2) S 4 /750. BD*( 1) S 4 - F 8 5.23 9.22 0.220 53. CR ( 4) S 4 /750. BD*( 1) S 4 - F 8 0.98 6.12 0.078 55. CR ( 1) S 5 /752. BD*( 1) S 5 - F 9 0.70 87.85 0.248 56. CR ( 2) S 5 /179. RY*( 2) N 1 1.09 10.42 0.095 56. CR ( 2) S 5 /745. BD*( 1) N 1 - S 4 1.22 9.44 0.100 56. CR ( 2) S 5 /748. BD*( 1) O 3 - S 5 0.60 9.53 0.070 56. CR ( 2) S 5 /751. BD*( 1) S 5 - O 7 0.63 9.51 0.072 56. CR ( 2) S 5 /752. BD*( 1) S 5 - F 9 5.07 9.23 0.216 58. CR ( 4) S 5 /752. BD*( 1) S 5 - F 9 0.77 6.12 0.069 59. CR ( 5) S 5 /752. BD*( 1) S 5 - F 9 0.50 6.12 0.056 60. CR ( 1) O 6 /217. RY*( 1) S 4 0.56 19.67 0.096 60. CR ( 1) O 6 /218. RY*( 2) S 4 0.96 19.71 0.125 60. CR ( 1) O 6 /219. RY*( 3) S 4 0.95 19.76 0.124 60. CR ( 1) O 6 /222. RY*( 6) S 4 0.90 20.48 0.122 61. CR ( 1) O 7 /234. RY*( 1) S 5 0.65 19.67 0.103 61. CR ( 1) O 7 /235. RY*( 2) S 5 0.70 19.69 0.106 61. CR ( 1) O 7 /236. RY*( 3) S 5 1.06 19.74 0.131 61. CR ( 1) O 7 /239. RY*( 6) S 5 0.79 20.45 0.114 61. CR ( 1) O 7 /240. RY*( 7) S 5 0.63 20.58 0.102 61. CR ( 1) O 7 /748. BD*( 1) O 3 - S 5 0.53 19.21 0.093 62. CR ( 1) F 8 /224. RY*( 8) S 4 0.60 26.02 0.111 63. CR ( 1) F 9 /241. RY*( 8) S 5 0.55 25.99 0.107 114. LP ( 1) N 1 /218. RY*( 2) S 4 0.80 1.26 0.029 114. LP ( 1) N 1 /219. RY*( 3) S 4 2.38 1.30 0.050 114. LP ( 1) N 1 /220. RY*( 4) S 4 1.44 1.18 0.038 114. LP ( 1) N 1 /223. RY*( 7) S 4 0.63 2.16 0.034 114. LP ( 1) N 1 /235. RY*( 2) S 5 0.53 1.24 0.023 114. LP ( 1) N 1 /236. RY*( 3) S 5 1.80 1.29 0.044 114. LP ( 1) N 1 /237. RY*( 4) S 5 1.39 1.19 0.037 114. LP ( 1) N 1 /240. RY*( 7) S 5 0.55 2.13 0.032 114. LP ( 1) N 1 /747. BD*( 1) O 2 - S 4 3.04 0.73 0.042 114. LP ( 1) N 1 /748. BD*( 1) O 3 - S 5 3.06 0.76 0.043 114. LP ( 1) N 1 /749. BD*( 1) S 4 - O 6 8.38 0.73 0.071 114. LP ( 1) N 1 /751. BD*( 1) S 5 - O 7 5.95 0.74 0.060 115. LP ( 2) N 1 /217. RY*( 1) S 4 1.42 1.03 0.036 115. LP ( 2) N 1 /221. RY*( 5) S 4 7.90 1.01 0.085 115. LP ( 2) N 1 /234. RY*( 1) S 5 0.69 1.05 0.025 115. LP ( 2) N 1 /238. RY*( 5) S 5 6.61 1.01 0.078 115. LP ( 2) N 1 /747. BD*( 1) O 2 - S 4 0.93 0.55 0.021 115. LP ( 2) N 1 /749. BD*( 1) S 4 - O 6 3.81 0.55 0.042 115. LP ( 2) N 1 /750. BD*( 1) S 4 - F 8 31.92 0.27 0.086 115. LP ( 2) N 1 /751. BD*( 1) S 5 - O 7 4.83 0.56 0.048 115. LP ( 2) N 1 /752. BD*( 1) S 5 - F 9 24.70 0.28 0.077 116. LP ( 1) O 2 /219. RY*( 3) S 4 0.78 1.69 0.033 116. LP ( 1) O 2 /222. RY*( 6) S 4 5.33 2.41 0.101 116. LP ( 1) O 2 /223. RY*( 7) S 4 2.07 2.55 0.065 116. LP ( 1) O 2 /229. RY*( 13) S 4 1.25 5.70 0.076 116. LP ( 1) O 2 /745. BD*( 1) N 1 - S 4 1.25 1.06 0.034 116. LP ( 1) O 2 /749. BD*( 1) S 4 - O 6 1.27 1.11 0.035 117. LP ( 2) O 2 /217. RY*( 1) S 4 1.65 1.07 0.039 117. LP ( 2) O 2 /218. RY*( 2) S 4 9.54 1.12 0.095 117. LP ( 2) O 2 /220. RY*( 4) S 4 0.76 1.04 0.026 117. LP ( 2) O 2 /221. RY*( 5) S 4 1.61 1.05 0.038 117. LP ( 2) O 2 /745. BD*( 1) N 1 - S 4 14.25 0.54 0.078 117. LP ( 2) O 2 /746. BD*( 1) N 1 - S 5 0.95 0.51 0.020 117. LP ( 2) O 2 /749. BD*( 1) S 4 - O 6 16.80 0.59 0.089 118. LP ( 3) O 2 /217. RY*( 1) S 4 3.89 1.07 0.060 118. LP ( 3) O 2 /220. RY*( 4) S 4 8.37 1.04 0.088 118. LP ( 3) O 2 /221. RY*( 5) S 4 1.41 1.05 0.036 118. LP ( 3) O 2 /745. BD*( 1) N 1 - S 4 2.55 0.54 0.033 118. LP ( 3) O 2 /749. BD*( 1) S 4 - O 6 3.07 0.59 0.038 118. LP ( 3) O 2 /750. BD*( 1) S 4 - F 8 37.91 0.31 0.102 119. LP ( 1) O 3 /236. RY*( 3) S 5 0.92 1.67 0.035 119. LP ( 1) O 3 /239. RY*( 6) S 5 6.63 2.37 0.112 119. LP ( 1) O 3 /240. RY*( 7) S 5 1.32 2.51 0.052 119. LP ( 1) O 3 /246. RY*( 13) S 5 1.35 6.06 0.081 119. LP ( 1) O 3 /746. BD*( 1) N 1 - S 5 1.22 1.03 0.033 119. LP ( 1) O 3 /751. BD*( 1) S 5 - O 7 1.69 1.12 0.040 120. LP ( 2) O 3 /234. RY*( 1) S 5 3.20 1.07 0.054 120. LP ( 2) O 3 /235. RY*( 2) S 5 9.88 1.09 0.096 120. LP ( 2) O 3 /236. RY*( 3) S 5 0.54 1.14 0.023 120. LP ( 2) O 3 /237. RY*( 4) S 5 0.83 1.03 0.027 120. LP ( 2) O 3 /238. RY*( 5) S 5 1.63 1.03 0.038 120. LP ( 2) O 3 /745. BD*( 1) N 1 - S 4 1.03 0.52 0.021 120. LP ( 2) O 3 /746. BD*( 1) N 1 - S 5 15.81 0.49 0.079 120. LP ( 2) O 3 /751. BD*( 1) S 5 - O 7 17.77 0.59 0.092 121. LP ( 3) O 3 /234. RY*( 1) S 5 5.36 1.07 0.071 121. LP ( 3) O 3 /235. RY*( 2) S 5 1.16 1.09 0.033 121. LP ( 3) O 3 /237. RY*( 4) S 5 8.18 1.03 0.087 121. LP ( 3) O 3 /238. RY*( 5) S 5 0.87 1.03 0.028 121. LP ( 3) O 3 /746. BD*( 1) N 1 - S 5 3.54 0.49 0.038 121. LP ( 3) O 3 /751. BD*( 1) S 5 - O 7 2.82 0.59 0.037 121. LP ( 3) O 3 /752. BD*( 1) S 5 - F 9 42.20 0.31 0.106 122. LP ( 1) O 6 /218. RY*( 2) S 4 0.70 1.64 0.030 122. LP ( 1) O 6 /222. RY*( 6) S 4 4.30 2.40 0.092 122. LP ( 1) O 6 /223. RY*( 7) S 4 2.63 2.54 0.074 122. LP ( 1) O 6 /225. RY*( 9) S 4 0.51 3.61 0.039 122. LP ( 1) O 6 /226. RY*( 10) S 4 0.94 7.23 0.075 122. LP ( 1) O 6 /745. BD*( 1) N 1 - S 4 1.39 1.06 0.035 122. LP ( 1) O 6 /747. BD*( 1) O 2 - S 4 1.21 1.12 0.034 123. LP ( 2) O 6 /218. RY*( 2) S 4 3.09 1.13 0.054 123. LP ( 2) O 6 /219. RY*( 3) S 4 5.19 1.17 0.072 123. LP ( 2) O 6 /220. RY*( 4) S 4 2.57 1.05 0.048 123. LP ( 2) O 6 /745. BD*( 1) N 1 - S 4 17.46 0.55 0.088 123. LP ( 2) O 6 /747. BD*( 1) O 2 - S 4 13.07 0.61 0.080 123. LP ( 2) O 6 /750. BD*( 1) S 4 - F 8 1.05 0.32 0.018 124. LP ( 3) O 6 /217. RY*( 1) S 4 3.50 1.08 0.057 124. LP ( 3) O 6 /219. RY*( 3) S 4 0.84 1.17 0.029 124. LP ( 3) O 6 /220. RY*( 4) S 4 5.66 1.05 0.072 124. LP ( 3) O 6 /221. RY*( 5) S 4 2.61 1.06 0.049 124. LP ( 3) O 6 /745. BD*( 1) N 1 - S 4 1.01 0.54 0.021 124. LP ( 3) O 6 /747. BD*( 1) O 2 - S 4 5.27 0.60 0.051 124. LP ( 3) O 6 /750. BD*( 1) S 4 - F 8 34.71 0.32 0.099 125. LP ( 1) O 7 /235. RY*( 2) S 5 0.53 1.61 0.026 125. LP ( 1) O 7 /239. RY*( 6) S 5 3.92 2.37 0.087 125. LP ( 1) O 7 /240. RY*( 7) S 5 3.63 2.50 0.086 125. LP ( 1) O 7 /242. RY*( 9) S 5 0.60 4.22 0.045 125. LP ( 1) O 7 /243. RY*( 10) S 5 0.66 6.42 0.059 125. LP ( 1) O 7 /746. BD*( 1) N 1 - S 5 1.17 1.02 0.032 125. LP ( 1) O 7 /748. BD*( 1) O 3 - S 5 1.47 1.14 0.037 126. LP ( 2) O 7 /234. RY*( 1) S 5 0.94 1.09 0.029 126. LP ( 2) O 7 /235. RY*( 2) S 5 3.25 1.10 0.055 126. LP ( 2) O 7 /236. RY*( 3) S 5 4.76 1.16 0.068 126. LP ( 2) O 7 /237. RY*( 4) S 5 3.08 1.05 0.053 126. LP ( 2) O 7 /238. RY*( 5) S 5 0.68 1.05 0.025 126. LP ( 2) O 7 /746. BD*( 1) N 1 - S 5 18.29 0.51 0.087 126. LP ( 2) O 7 /748. BD*( 1) O 3 - S 5 13.22 0.63 0.082 127. LP ( 3) O 7 /234. RY*( 1) S 5 3.48 1.08 0.057 127. LP ( 3) O 7 /236. RY*( 3) S 5 1.23 1.15 0.035 127. LP ( 3) O 7 /237. RY*( 4) S 5 6.75 1.05 0.079 127. LP ( 3) O 7 /238. RY*( 5) S 5 1.69 1.05 0.040 127. LP ( 3) O 7 /746. BD*( 1) N 1 - S 5 1.73 0.51 0.027 127. LP ( 3) O 7 /748. BD*( 1) O 3 - S 5 4.51 0.62 0.048 127. LP ( 3) O 7 /752. BD*( 1) S 5 - F 9 36.35 0.32 0.101 128. LP ( 1) F 8 /224. RY*( 8) S 4 3.61 2.71 0.088 129. LP ( 2) F 8 /220. RY*( 4) S 4 1.01 1.15 0.030 129. LP ( 2) F 8 /221. RY*( 5) S 4 1.45 1.17 0.037 129. LP ( 2) F 8 /745. BD*( 1) N 1 - S 4 2.25 0.65 0.035 129. LP ( 2) F 8 /749. BD*( 1) S 4 - O 6 5.04 0.70 0.055 130. LP ( 3) F 8 /220. RY*( 4) S 4 1.28 1.15 0.034 130. LP ( 3) F 8 /221. RY*( 5) S 4 1.28 1.17 0.035 130. LP ( 3) F 8 /745. BD*( 1) N 1 - S 4 2.62 0.65 0.038 130. LP ( 3) F 8 /747. BD*( 1) O 2 - S 4 5.06 0.71 0.055 131. LP ( 1) F 9 /241. RY*( 8) S 5 3.55 2.68 0.087 132. LP ( 2) F 9 /237. RY*( 4) S 5 0.68 1.16 0.025 132. LP ( 2) F 9 /238. RY*( 5) S 5 1.90 1.16 0.042 132. LP ( 2) F 9 /746. BD*( 1) N 1 - S 5 3.01 0.62 0.040 132. LP ( 2) F 9 /751. BD*( 1) S 5 - O 7 4.45 0.71 0.052 133. LP ( 3) F 9 /236. RY*( 3) S 5 0.80 1.26 0.029 133. LP ( 3) F 9 /237. RY*( 4) S 5 1.31 1.16 0.035 133. LP ( 3) F 9 /238. RY*( 5) S 5 0.97 1.16 0.030 133. LP ( 3) F 9 /746. BD*( 1) N 1 - S 5 1.94 0.62 0.032 133. LP ( 3) F 9 /748. BD*( 1) O 3 - S 5 5.48 0.73 0.058 133. LP ( 3) F 9 /751. BD*( 1) S 5 - O 7 0.87 0.71 0.023 745. BD*( 1) N 1 - S 4 /218. RY*( 2) S 4 14.81 0.58 0.240 745. BD*( 1) N 1 - S 4 /219. RY*( 3) S 4 2.92 0.63 0.113 745. BD*( 1) N 1 - S 4 /221. RY*( 5) S 4 1.27 0.52 0.072 745. BD*( 1) N 1 - S 4 /747. BD*( 1) O 2 - S 4 1.54 0.06 0.021 745. BD*( 1) N 1 - S 4 /748. BD*( 1) O 3 - S 5 6.01 0.09 0.053 745. BD*( 1) N 1 - S 4 /749. BD*( 1) S 4 - O 6 12.63 0.05 0.055 745. BD*( 1) N 1 - S 4 /751. BD*( 1) S 5 - O 7 2.75 0.07 0.030 746. BD*( 1) N 1 - S 5 /179. RY*( 2) N 1 0.63 1.00 0.071 746. BD*( 1) N 1 - S 5 /219. RY*( 3) S 4 0.54 0.65 0.048 746. BD*( 1) N 1 - S 5 /235. RY*( 2) S 5 15.77 0.59 0.237 746. BD*( 1) N 1 - S 5 /236. RY*( 3) S 5 1.61 0.64 0.082 746. BD*( 1) N 1 - S 5 /238. RY*( 5) S 5 0.85 0.54 0.058 746. BD*( 1) N 1 - S 5 /745. BD*( 1) N 1 - S 4 31.87 0.02 0.058 746. BD*( 1) N 1 - S 5 /747. BD*( 1) O 2 - S 4 7.52 0.08 0.055 746. BD*( 1) N 1 - S 5 /748. BD*( 1) O 3 - S 5 0.75 0.11 0.020 746. BD*( 1) N 1 - S 5 /749. BD*( 1) S 4 - O 6 3.86 0.08 0.036 746. BD*( 1) N 1 - S 5 /751. BD*( 1) S 5 - O 7 6.05 0.09 0.050 747. BD*( 1) O 2 - S 4 /191. RY*( 1) O 2 0.89 1.11 0.106 747. BD*( 1) O 2 - S 4 /217. RY*( 1) S 4 6.81 0.47 0.156 747. BD*( 1) O 2 - S 4 /219. RY*( 3) S 4 16.46 0.57 0.281 747. BD*( 1) O 2 - S 4 /221. RY*( 5) S 4 1.05 0.46 0.069 747. BD*( 1) O 2 - S 4 /222. RY*( 6) S 4 0.70 1.29 0.099 747. BD*( 1) O 2 - S 4 /748. BD*( 1) O 3 - S 5 1.98 0.03 0.019 748. BD*( 1) O 3 - S 5 /204. RY*( 1) O 3 0.75 1.01 0.097 748. BD*( 1) O 3 - S 5 /234. RY*( 1) S 5 6.14 0.46 0.148 748. BD*( 1) O 3 - S 5 /236. RY*( 3) S 5 18.32 0.53 0.293 748. BD*( 1) O 3 - S 5 /238. RY*( 5) S 5 1.20 0.42 0.074 748. BD*( 1) O 3 - S 5 /239. RY*( 6) S 5 0.93 1.23 0.115 749. BD*( 1) S 4 - O 6 /217. RY*( 1) S 4 11.76 0.48 0.194 749. BD*( 1) S 4 - O 6 /218. RY*( 2) S 4 8.12 0.53 0.174 749. BD*( 1) S 4 - O 6 /219. RY*( 3) S 4 7.47 0.57 0.178 749. BD*( 1) S 4 - O 6 /222. RY*( 6) S 4 0.59 1.30 0.084 749. BD*( 1) S 4 - O 6 /251. RY*( 1) O 6 0.82 1.15 0.095 750. BD*( 1) S 4 - F 8 /217. RY*( 1) S 4 17.98 0.76 0.211 750. BD*( 1) S 4 - F 8 /218. RY*( 2) S 4 2.83 0.81 0.087 750. BD*( 1) S 4 - F 8 /224. RY*( 8) S 4 0.76 1.54 0.067 750. BD*( 1) S 4 - F 8 /226. RY*( 10) S 4 0.97 6.40 0.155 750. BD*( 1) S 4 - F 8 /228. RY*( 12) S 4 0.55 2.90 0.078 750. BD*( 1) S 4 - F 8 /229. RY*( 13) S 4 0.75 4.86 0.118 750. BD*( 1) S 4 - F 8 /277. RY*( 1) F 8 0.53 1.87 0.062 750. BD*( 1) S 4 - F 8 /282. RY*( 6) F 8 0.54 4.25 0.094 750. BD*( 1) S 4 - F 8 /745. BD*( 1) N 1 - S 4 0.86 0.22 0.023 750. BD*( 1) S 4 - F 8 /747. BD*( 1) O 2 - S 4 0.60 0.28 0.022 750. BD*( 1) S 4 - F 8 /749. BD*( 1) S 4 - O 6 0.57 0.28 0.021 751. BD*( 1) S 5 - O 7 /234. RY*( 1) S 5 13.04 0.48 0.205 751. BD*( 1) S 5 - O 7 /235. RY*( 2) S 5 6.41 0.50 0.150 751. BD*( 1) S 5 - O 7 /236. RY*( 3) S 5 8.28 0.55 0.186 751. BD*( 1) S 5 - O 7 /238. RY*( 5) S 5 0.93 0.45 0.060 751. BD*( 1) S 5 - O 7 /240. RY*( 7) S 5 0.60 1.39 0.090 751. BD*( 1) S 5 - O 7 /264. RY*( 1) O 7 0.84 1.27 0.102 751. BD*( 1) S 5 - O 7 /748. BD*( 1) O 3 - S 5 32.42 0.02 0.063 752. BD*( 1) S 5 - F 9 /234. RY*( 1) S 5 16.85 0.76 0.205 752. BD*( 1) S 5 - F 9 /235. RY*( 2) S 5 3.87 0.78 0.100 752. BD*( 1) S 5 - F 9 /238. RY*( 5) S 5 0.62 0.73 0.041 752. BD*( 1) S 5 - F 9 /241. RY*( 8) S 5 0.87 1.51 0.071 752. BD*( 1) S 5 - F 9 /243. RY*( 10) S 5 1.18 5.58 0.160 752. BD*( 1) S 5 - F 9 /244. RY*( 11) S 5 0.60 2.30 0.073 752. BD*( 1) S 5 - F 9 /246. RY*( 13) S 5 0.52 5.22 0.102 752. BD*( 1) S 5 - F 9 /290. RY*( 1) F 9 0.51 1.87 0.061 752. BD*( 1) S 5 - F 9 /746. BD*( 1) N 1 - S 5 0.83 0.19 0.020 752. BD*( 1) S 5 - F 9 /748. BD*( 1) O 3 - S 5 0.85 0.30 0.028 752. BD*( 1) S 5 - F 9 /751. BD*( 1) S 5 - O 7 0.67 0.28 0.023 from unit 1 to unit 2 5. BD ( 1) S 4 - O 6 /350. RY*( 9) S 13 0.05 3.64 0.012 5. BD ( 1) S 4 - O 6 /367. RY*( 9) S 14 0.06 3.85 0.014 122. LP ( 1) O 6 /760. BD*( 1) S 14 - F 18 0.10 0.83 0.009 125. LP ( 1) O 7 /379. RY*( 4) O 15 0.09 2.34 0.013 749. BD*( 1) S 4 - O 6 /756. BD*( 1) O 12 - S 14 0.06 0.02 0.002 from unit 1 to unit 3 122. LP ( 1) O 6 /517. RY*( 4) O 25 0.08 2.27 0.012 124. LP ( 3) O 6 /765. BD*( 1) S 22 - O 24 0.09 0.61 0.007 749. BD*( 1) S 4 - O 6 /765. BD*( 1) S 22 - O 24 0.06 0.02 0.002 from unit 1 to unit 4 1. BD ( 1) N 1 - S 4 /174. LP*( 1)Na 28 0.18 1.21 0.014 1. BD ( 1) N 1 - S 4 /175. LP*( 2)Na 28 0.57 1.04 0.022 1. BD ( 1) N 1 - S 4 /176. LP*( 3)Na 28 0.61 1.02 0.023 1. BD ( 1) N 1 - S 4 /177. LP*( 4)Na 28 0.36 0.99 0.017 2. BD ( 1) N 1 - S 5 /174. LP*( 1)Na 28 0.11 1.18 0.010 2. BD ( 1) N 1 - S 5 /175. LP*( 2)Na 28 0.18 1.00 0.012 2. BD ( 1) N 1 - S 5 /176. LP*( 3)Na 28 1.66 0.99 0.037 3. BD ( 1) O 2 - S 4 /174. LP*( 1)Na 28 0.16 1.35 0.013 3. BD ( 1) O 2 - S 4 /175. LP*( 2)Na 28 0.37 1.17 0.019 3. BD ( 1) O 2 - S 4 /176. LP*( 3)Na 28 0.22 1.16 0.015 3. BD ( 1) O 2 - S 4 /177. LP*( 4)Na 28 0.16 1.13 0.012 4. BD ( 1) O 3 - S 5 /174. LP*( 1)Na 28 0.10 1.35 0.011 4. BD ( 1) O 3 - S 5 /175. LP*( 2)Na 28 0.12 1.17 0.011 4. BD ( 1) O 3 - S 5 /176. LP*( 3)Na 28 0.61 1.16 0.024 5. BD ( 1) S 4 - O 6 /174. LP*( 1)Na 28 1.64 1.35 0.043 5. BD ( 1) S 4 - O 6 /175. LP*( 2)Na 28 3.08 1.17 0.054 5. BD ( 1) S 4 - O 6 /176. LP*( 3)Na 28 0.51 1.15 0.022 5. BD ( 1) S 4 - O 6 /177. LP*( 4)Na 28 1.45 1.12 0.036 5. BD ( 1) S 4 - O 6 /560. RY*( 8)Na 28 0.09 2.48 0.013 6. BD ( 1) S 4 - F 8 /174. LP*( 1)Na 28 0.19 1.17 0.014 6. BD ( 1) S 4 - F 8 /175. LP*( 2)Na 28 0.15 0.99 0.011 6. BD ( 1) S 4 - F 8 /176. LP*( 3)Na 28 0.15 0.98 0.011 6. BD ( 1) S 4 - F 8 /177. LP*( 4)Na 28 0.16 0.95 0.011 7. BD ( 1) S 5 - O 7 /174. LP*( 1)Na 28 0.66 1.34 0.027 7. BD ( 1) S 5 - O 7 /175. LP*( 2)Na 28 0.24 1.16 0.015 7. BD ( 1) S 5 - O 7 /176. LP*( 3)Na 28 5.29 1.15 0.071 7. BD ( 1) S 5 - O 7 /177. LP*( 4)Na 28 0.56 1.12 0.023 7. BD ( 1) S 5 - O 7 /556. RY*( 4)Na 28 0.11 1.35 0.011 7. BD ( 1) S 5 - O 7 /560. RY*( 8)Na 28 0.07 2.48 0.012 7. BD ( 1) S 5 - O 7 /561. RY*( 9)Na 28 0.07 2.35 0.012 7. BD ( 1) S 5 - O 7 /564. RY*( 12)Na 28 0.09 2.02 0.012 8. BD ( 1) S 5 - F 9 /174. LP*( 1)Na 28 0.10 1.17 0.010 8. BD ( 1) S 5 - F 9 /176. LP*( 3)Na 28 0.68 0.97 0.023 47. CR ( 1) N 1 /174. LP*( 1)Na 28 0.05 14.55 0.025 47. CR ( 1) N 1 /176. LP*( 3)Na 28 0.25 14.36 0.054 50. CR ( 1) S 4 /174. LP*( 1)Na 28 0.08 88.18 0.076 50. CR ( 1) S 4 /175. LP*( 2)Na 28 0.14 88.00 0.100 50. CR ( 1) S 4 /176. LP*( 3)Na 28 0.08 87.99 0.074 50. CR ( 1) S 4 /177. LP*( 4)Na 28 0.08 87.96 0.075 51. CR ( 2) S 4 /174. LP*( 1)Na 28 0.72 9.56 0.076 51. CR ( 2) S 4 /175. LP*( 2)Na 28 1.11 9.38 0.093 51. CR ( 2) S 4 /176. LP*( 3)Na 28 0.64 9.37 0.071 51. CR ( 2) S 4 /177. LP*( 4)Na 28 0.64 9.34 0.070 55. CR ( 1) S 5 /176. LP*( 3)Na 28 0.33 87.98 0.156 56. CR ( 2) S 5 /174. LP*( 1)Na 28 0.32 9.56 0.051 56. CR ( 2) S 5 /175. LP*( 2)Na 28 0.18 9.38 0.038 56. CR ( 2) S 5 /176. LP*( 3)Na 28 2.80 9.37 0.147 58. CR ( 4) S 5 /176. LP*( 3)Na 28 0.07 6.26 0.020 60. CR ( 1) O 6 /174. LP*( 1)Na 28 1.22 19.25 0.140 60. CR ( 1) O 6 /175. LP*( 2)Na 28 1.94 19.07 0.175 60. CR ( 1) O 6 /176. LP*( 3)Na 28 0.18 19.06 0.054 60. CR ( 1) O 6 /177. LP*( 4)Na 28 0.63 19.02 0.099 61. CR ( 1) O 7 /174. LP*( 1)Na 28 0.55 19.24 0.094 61. CR ( 1) O 7 /175. LP*( 2)Na 28 0.12 19.06 0.043 61. CR ( 1) O 7 /176. LP*( 3)Na 28 3.02 19.05 0.218 61. CR ( 1) O 7 /177. LP*( 4)Na 28 0.51 19.02 0.089 114. LP ( 1) N 1 /174. LP*( 1)Na 28 0.23 0.79 0.012 114. LP ( 1) N 1 /175. LP*( 2)Na 28 0.09 0.61 0.007 114. LP ( 1) N 1 /176. LP*( 3)Na 28 0.39 0.60 0.014 114. LP ( 1) N 1 /177. LP*( 4)Na 28 0.05 0.57 0.005 115. LP ( 2) N 1 /174. LP*( 1)Na 28 0.06 0.61 0.005 115. LP ( 2) N 1 /176. LP*( 3)Na 28 0.26 0.42 0.010 115. LP ( 2) N 1 /177. LP*( 4)Na 28 0.13 0.39 0.007 119. LP ( 1) O 3 /176. LP*( 3)Na 28 0.11 0.97 0.010 122. LP ( 1) O 6 /174. LP*( 1)Na 28 9.87 1.17 0.097 122. LP ( 1) O 6 /175. LP*( 2)Na 28 10.93 0.99 0.094 122. LP ( 1) O 6 /176. LP*( 3)Na 28 0.38 0.98 0.017 122. LP ( 1) O 6 /177. LP*( 4)Na 28 2.67 0.95 0.045 122. LP ( 1) O 6 /553. RY*( 1)Na 28 0.17 1.29 0.013 122. LP ( 1) O 6 /554. RY*( 2)Na 28 0.12 1.10 0.010 122. LP ( 1) O 6 /556. RY*( 4)Na 28 0.10 1.18 0.010 122. LP ( 1) O 6 /558. RY*( 6)Na 28 0.12 2.05 0.014 122. LP ( 1) O 6 /559. RY*( 7)Na 28 0.35 2.54 0.027 122. LP ( 1) O 6 /560. RY*( 8)Na 28 0.40 2.31 0.027 122. LP ( 1) O 6 /565. RY*( 13)Na 28 0.31 2.38 0.025 122. LP ( 1) O 6 /566. RY*( 14)Na 28 0.50 95.25 0.198 123. LP ( 2) O 6 /174. LP*( 1)Na 28 0.56 0.66 0.018 123. LP ( 2) O 6 /175. LP*( 2)Na 28 0.32 0.48 0.011 123. LP ( 2) O 6 /176. LP*( 3)Na 28 0.56 0.47 0.015 124. LP ( 3) O 6 /174. LP*( 1)Na 28 0.59 0.66 0.018 124. LP ( 3) O 6 /175. LP*( 2)Na 28 0.09 0.48 0.006 124. LP ( 3) O 6 /177. LP*( 4)Na 28 0.52 0.44 0.014 124. LP ( 3) O 6 /553. RY*( 1)Na 28 0.07 0.77 0.007 125. LP ( 1) O 7 /174. LP*( 1)Na 28 5.32 1.16 0.071 125. LP ( 1) O 7 /175. LP*( 2)Na 28 0.50 0.98 0.020 125. LP ( 1) O 7 /176. LP*( 3)Na 28 14.45 0.97 0.106 125. LP ( 1) O 7 /177. LP*( 4)Na 28 4.48 0.94 0.058 125. LP ( 1) O 7 /553. RY*( 1)Na 28 0.18 1.28 0.014 125. LP ( 1) O 7 /554. RY*( 2)Na 28 0.06 1.09 0.007 125. LP ( 1) O 7 /556. RY*( 4)Na 28 0.24 1.17 0.015 125. LP ( 1) O 7 /558. RY*( 6)Na 28 0.05 2.04 0.009 125. LP ( 1) O 7 /559. RY*( 7)Na 28 0.22 2.53 0.022 125. LP ( 1) O 7 /560. RY*( 8)Na 28 0.22 2.30 0.020 125. LP ( 1) O 7 /561. RY*( 9)Na 28 0.06 2.17 0.011 125. LP ( 1) O 7 /564. RY*( 12)Na 28 0.06 1.84 0.010 125. LP ( 1) O 7 /565. RY*( 13)Na 28 0.32 2.37 0.025 125. LP ( 1) O 7 /566. RY*( 14)Na 28 0.39 95.24 0.174 126. LP ( 2) O 7 /174. LP*( 1)Na 28 0.78 0.65 0.021 126. LP ( 2) O 7 /175. LP*( 2)Na 28 0.58 0.47 0.015 126. LP ( 2) O 7 /176. LP*( 3)Na 28 0.21 0.46 0.009 126. LP ( 2) O 7 /177. LP*( 4)Na 28 0.08 0.43 0.005 126. LP ( 2) O 7 /562. RY*( 10)Na 28 0.06 1.37 0.009 127. LP ( 3) O 7 /174. LP*( 1)Na 28 0.23 0.65 0.011 127. LP ( 3) O 7 /175. LP*( 2)Na 28 1.02 0.47 0.020 127. LP ( 3) O 7 /176. LP*( 3)Na 28 0.33 0.46 0.011 127. LP ( 3) O 7 /177. LP*( 4)Na 28 0.20 0.42 0.009 128. LP ( 1) F 8 /175. LP*( 2)Na 28 0.07 1.32 0.009 130. LP ( 3) F 8 /175. LP*( 2)Na 28 0.05 0.59 0.005 131. LP ( 1) F 9 /175. LP*( 2)Na 28 0.07 1.32 0.009 131. LP ( 1) F 9 /176. LP*( 3)Na 28 0.24 1.31 0.016 133. LP ( 3) F 9 /175. LP*( 2)Na 28 0.12 0.58 0.008 133. LP ( 3) F 9 /176. LP*( 3)Na 28 0.08 0.57 0.006 748. BD*( 1) O 3 - S 5 /556. RY*( 4)Na 28 0.23 0.04 0.010 749. BD*( 1) S 4 - O 6 /174. LP*( 1)Na 28 3.54 0.06 0.037 749. BD*( 1) S 4 - O 6 /557. RY*( 5)Na 28 0.16 0.76 0.034 750. BD*( 1) S 4 - F 8 /175. LP*( 2)Na 28 0.07 0.16 0.006 750. BD*( 1) S 4 - F 8 /554. RY*( 2)Na 28 0.09 0.26 0.010 751. BD*( 1) S 5 - O 7 /174. LP*( 1)Na 28 2.49 0.05 0.027 751. BD*( 1) S 5 - O 7 /553. RY*( 1)Na 28 0.07 0.16 0.011 751. BD*( 1) S 5 - O 7 /558. RY*( 6)Na 28 0.14 0.92 0.036 751. BD*( 1) S 5 - O 7 /564. RY*( 12)Na 28 0.06 0.73 0.021 752. BD*( 1) S 5 - F 9 /176. LP*( 3)Na 28 0.07 0.14 0.006 752. BD*( 1) S 5 - F 9 /554. RY*( 2)Na 28 0.09 0.25 0.009 752. BD*( 1) S 5 - F 9 /555. RY*( 3)Na 28 0.10 0.25 0.010 from unit 1 to unit 5 3. BD ( 1) O 2 - S 4 /610. RY*( 1) H 33 0.08 1.81 0.011 3. BD ( 1) O 2 - S 4 /611. RY*( 2) H 33 0.05 2.81 0.011 3. BD ( 1) O 2 - S 4 /616. RY*( 2) C 34 0.07 1.67 0.010 116. LP ( 1) O 2 /772. BD*( 1) P 29 - C 42 0.16 1.02 0.012 116. LP ( 1) O 2 /775. BD*( 1) C 30 - H 33 0.21 1.23 0.014 116. LP ( 1) O 2 /777. BD*( 1) C 34 - H 36 0.07 1.24 0.009 116. LP ( 1) O 2 /778. BD*( 1) C 34 - H 37 0.21 1.24 0.014 117. LP ( 2) O 2 /612. RY*( 3) H 33 0.05 2.13 0.010 117. LP ( 2) O 2 /772. BD*( 1) P 29 - C 42 0.16 0.50 0.008 117. LP ( 2) O 2 /773. BD*( 1) C 30 - H 31 0.16 0.67 0.010 117. LP ( 2) O 2 /775. BD*( 1) C 30 - H 33 0.49 0.70 0.017 117. LP ( 2) O 2 /777. BD*( 1) C 34 - H 36 0.20 0.71 0.011 117. LP ( 2) O 2 /778. BD*( 1) C 34 - H 37 0.14 0.71 0.009 118. LP ( 3) O 2 /639. RY*( 2) H 37 0.06 2.44 0.012 118. LP ( 3) O 2 /775. BD*( 1) C 30 - H 33 0.54 0.70 0.018 118. LP ( 3) O 2 /777. BD*( 1) C 34 - H 36 0.08 0.72 0.007 118. LP ( 3) O 2 /778. BD*( 1) C 34 - H 37 0.61 0.71 0.020 122. LP ( 1) O 6 /628. RY*( 1) H 35 0.15 1.69 0.014 122. LP ( 1) O 6 /629. RY*( 2) H 35 0.10 3.35 0.016 122. LP ( 1) O 6 /776. BD*( 1) C 34 - H 35 0.20 1.26 0.014 123. LP ( 2) O 6 /579. RY*( 10) P 29 0.05 1.97 0.010 123. LP ( 2) O 6 /628. RY*( 1) H 35 0.07 1.18 0.009 123. LP ( 2) O 6 /773. BD*( 1) C 30 - H 31 0.18 0.68 0.010 123. LP ( 2) O 6 /774. BD*( 1) C 30 - H 32 0.10 0.74 0.008 123. LP ( 2) O 6 /776. BD*( 1) C 34 - H 35 0.33 0.75 0.015 123. LP ( 2) O 6 /777. BD*( 1) C 34 - H 36 0.15 0.73 0.010 124. LP ( 3) O 6 /628. RY*( 1) H 35 0.13 1.18 0.012 124. LP ( 3) O 6 /776. BD*( 1) C 34 - H 35 0.47 0.74 0.018 124. LP ( 3) O 6 /777. BD*( 1) C 34 - H 36 0.10 0.72 0.008 125. LP ( 1) O 7 /628. RY*( 1) H 35 0.09 1.68 0.011 130. LP ( 3) F 8 /775. BD*( 1) C 30 - H 33 0.06 0.81 0.006 745. BD*( 1) N 1 - S 4 /588. RY*( 2) C 30 0.09 0.41 0.018 747. BD*( 1) O 2 - S 4 /775. BD*( 1) C 30 - H 33 0.09 0.10 0.010 747. BD*( 1) O 2 - S 4 /778. BD*( 1) C 34 - H 37 0.11 0.12 0.012 749. BD*( 1) S 4 - O 6 /776. BD*( 1) C 34 - H 35 0.07 0.15 0.010 from unit 2 to unit 1 142. LP ( 1) O 15 /267. RY*( 4) O 7 0.07 2.20 0.012 147. LP ( 3) O 16 /749. BD*( 1) S 4 - O 6 0.12 0.60 0.008 within unit 2 9. BD ( 1) N 10 - S 13 /317. RY*( 2) O 11 0.63 1.96 0.032 9. BD ( 1) N 10 - S 13 /343. RY*( 2) S 13 1.12 1.61 0.038 9. BD ( 1) N 10 - S 13 /364. RY*( 6) S 14 1.08 2.45 0.046 9. BD ( 1) N 10 - S 13 /753. BD*( 1) N 10 - S 13 0.69 1.05 0.025 9. BD ( 1) N 10 - S 13 /755. BD*( 1) O 11 - S 13 2.13 1.15 0.045 9. BD ( 1) N 10 - S 13 /756. BD*( 1) O 12 - S 14 1.06 1.15 0.032 9. BD ( 1) N 10 - S 13 /757. BD*( 1) S 13 - O 15 1.63 1.14 0.040 9. BD ( 1) N 10 - S 13 /758. BD*( 1) S 13 - F 17 4.29 0.86 0.060 10. BD ( 1) N 10 - S 14 /330. RY*( 2) O 12 0.57 1.93 0.030 10. BD ( 1) N 10 - S 14 /347. RY*( 6) S 13 0.80 2.46 0.040 10. BD ( 1) N 10 - S 14 /360. RY*( 2) S 14 1.01 1.59 0.036 10. BD ( 1) N 10 - S 14 /754. BD*( 1) N 10 - S 14 0.67 1.04 0.025 10. BD ( 1) N 10 - S 14 /755. BD*( 1) O 11 - S 13 1.06 1.14 0.032 10. BD ( 1) N 10 - S 14 /756. BD*( 1) O 12 - S 14 2.05 1.15 0.045 10. BD ( 1) N 10 - S 14 /759. BD*( 1) S 14 - O 16 1.56 1.14 0.039 10. BD ( 1) N 10 - S 14 /760. BD*( 1) S 14 - F 18 4.74 0.86 0.063 11. BD ( 1) O 11 - S 13 /344. RY*( 3) S 13 0.76 1.84 0.034 11. BD ( 1) O 11 - S 13 /754. BD*( 1) N 10 - S 14 1.79 1.21 0.044 11. BD ( 1) O 11 - S 13 /757. BD*( 1) S 13 - O 15 0.87 1.31 0.031 11. BD ( 1) O 11 - S 13 /758. BD*( 1) S 13 - F 17 4.29 1.02 0.066 12. BD ( 1) O 12 - S 14 /361. RY*( 3) S 14 0.72 1.83 0.033 12. BD ( 1) O 12 - S 14 /753. BD*( 1) N 10 - S 13 1.67 1.21 0.042 12. BD ( 1) O 12 - S 14 /759. BD*( 1) S 14 - O 16 0.84 1.30 0.031 12. BD ( 1) O 12 - S 14 /760. BD*( 1) S 14 - F 18 4.56 1.02 0.068 13. BD ( 1) S 13 - O 15 /753. BD*( 1) N 10 - S 13 1.04 1.20 0.033 13. BD ( 1) S 13 - O 15 /755. BD*( 1) O 11 - S 13 0.86 1.30 0.031 13. BD ( 1) S 13 - O 15 /758. BD*( 1) S 13 - F 17 4.38 1.02 0.066 14. BD ( 1) S 13 - F 17 /342. RY*( 1) S 13 1.30 1.63 0.042 14. BD ( 1) S 13 - F 17 /753. BD*( 1) N 10 - S 13 2.17 1.04 0.044 14. BD ( 1) S 13 - F 17 /755. BD*( 1) O 11 - S 13 2.32 1.14 0.047 14. BD ( 1) S 13 - F 17 /757. BD*( 1) S 13 - O 15 2.58 1.14 0.050 14. BD ( 1) S 13 - F 17 /758. BD*( 1) S 13 - F 17 2.84 0.85 0.049 15. BD ( 1) S 14 - O 16 /754. BD*( 1) N 10 - S 14 1.23 1.20 0.036 15. BD ( 1) S 14 - O 16 /756. BD*( 1) O 12 - S 14 0.76 1.31 0.029 15. BD ( 1) S 14 - O 16 /760. BD*( 1) S 14 - F 18 4.69 1.02 0.069 16. BD ( 1) S 14 - F 18 /359. RY*( 1) S 14 1.14 1.64 0.039 16. BD ( 1) S 14 - F 18 /754. BD*( 1) N 10 - S 14 1.65 1.03 0.039 16. BD ( 1) S 14 - F 18 /756. BD*( 1) O 12 - S 14 2.41 1.14 0.048 16. BD ( 1) S 14 - F 18 /759. BD*( 1) S 14 - O 16 2.40 1.13 0.048 16. BD ( 1) S 14 - F 18 /760. BD*( 1) S 14 - F 18 2.93 0.85 0.049 64. CR ( 1) N 10 /343. RY*( 2) S 13 1.11 14.98 0.117 64. CR ( 1) N 10 /360. RY*( 2) S 14 1.06 14.95 0.114 65. CR ( 1) O 11 /344. RY*( 3) S 13 2.04 19.72 0.182 65. CR ( 1) O 11 /347. RY*( 6) S 13 1.22 20.51 0.141 65. CR ( 1) O 11 /757. BD*( 1) S 13 - O 15 0.53 19.19 0.094 66. CR ( 1) O 12 /361. RY*( 3) S 14 2.03 19.71 0.181 66. CR ( 1) O 12 /364. RY*( 6) S 14 1.19 20.49 0.140 66. CR ( 1) O 12 /759. BD*( 1) S 14 - O 16 0.58 19.18 0.098 67. CR ( 1) S 13 /758. BD*( 1) S 13 - F 17 0.73 87.85 0.252 68. CR ( 2) S 13 /304. RY*( 2) N 10 1.13 10.40 0.097 68. CR ( 2) S 13 /754. BD*( 1) N 10 - S 14 1.17 9.41 0.099 68. CR ( 2) S 13 /755. BD*( 1) O 11 - S 13 0.65 9.51 0.073 68. CR ( 2) S 13 /757. BD*( 1) S 13 - O 15 0.68 9.51 0.075 68. CR ( 2) S 13 /758. BD*( 1) S 13 - F 17 5.28 9.22 0.221 71. CR ( 5) S 13 /758. BD*( 1) S 13 - F 17 0.83 6.12 0.071 72. CR ( 1) S 14 /760. BD*( 1) S 14 - F 18 0.72 87.85 0.251 73. CR ( 2) S 14 /304. RY*( 2) N 10 1.00 10.40 0.091 73. CR ( 2) S 14 /753. BD*( 1) N 10 - S 13 1.13 9.42 0.097 73. CR ( 2) S 14 /756. BD*( 1) O 12 - S 14 0.65 9.52 0.072 73. CR ( 2) S 14 /759. BD*( 1) S 14 - O 16 0.69 9.51 0.075 73. CR ( 2) S 14 /760. BD*( 1) S 14 - F 18 5.18 9.23 0.218 76. CR ( 5) S 14 /760. BD*( 1) S 14 - F 18 0.97 6.13 0.077 77. CR ( 1) O 15 /342. RY*( 1) S 13 0.66 19.68 0.104 77. CR ( 1) O 15 /343. RY*( 2) S 13 0.58 19.66 0.097 77. CR ( 1) O 15 /344. RY*( 3) S 13 1.34 19.72 0.147 77. CR ( 1) O 15 /347. RY*( 6) S 13 0.88 20.51 0.120 77. CR ( 1) O 15 /348. RY*( 7) S 13 0.57 20.43 0.097 77. CR ( 1) O 15 /755. BD*( 1) O 11 - S 13 0.52 19.19 0.092 78. CR ( 1) O 16 /359. RY*( 1) S 14 0.72 19.70 0.108 78. CR ( 1) O 16 /361. RY*( 3) S 14 1.37 19.72 0.148 78. CR ( 1) O 16 /364. RY*( 6) S 14 0.95 20.50 0.125 78. CR ( 1) O 16 /756. BD*( 1) O 12 - S 14 0.59 19.20 0.098 79. CR ( 1) F 17 /349. RY*( 8) S 13 0.61 25.88 0.113 80. CR ( 1) F 18 /366. RY*( 8) S 14 0.62 26.01 0.113 134. LP ( 1) N 10 /344. RY*( 3) S 13 1.61 1.29 0.041 134. LP ( 1) N 10 /345. RY*( 4) S 13 1.31 1.22 0.036 134. LP ( 1) N 10 /350. RY*( 9) S 13 0.68 3.11 0.042 134. LP ( 1) N 10 /361. RY*( 3) S 14 1.84 1.29 0.044 134. LP ( 1) N 10 /362. RY*( 4) S 14 1.41 1.22 0.038 134. LP ( 1) N 10 /365. RY*( 7) S 14 0.65 2.14 0.034 134. LP ( 1) N 10 /367. RY*( 9) S 14 0.58 3.33 0.040 134. LP ( 1) N 10 /755. BD*( 1) O 11 - S 13 3.17 0.76 0.044 134. LP ( 1) N 10 /756. BD*( 1) O 12 - S 14 2.35 0.77 0.038 134. LP ( 1) N 10 /757. BD*( 1) S 13 - O 15 4.98 0.76 0.056 134. LP ( 1) N 10 /758. BD*( 1) S 13 - F 17 1.05 0.48 0.022 134. LP ( 1) N 10 /759. BD*( 1) S 14 - O 16 6.76 0.76 0.065 135. LP ( 2) N 10 /342. RY*( 1) S 13 0.92 1.06 0.029 135. LP ( 2) N 10 /344. RY*( 3) S 13 0.74 1.10 0.027 135. LP ( 2) N 10 /345. RY*( 4) S 13 0.56 1.03 0.023 135. LP ( 2) N 10 /346. RY*( 5) S 13 5.97 1.02 0.074 135. LP ( 2) N 10 /359. RY*( 1) S 14 0.56 1.08 0.023 135. LP ( 2) N 10 /363. RY*( 5) S 14 6.91 1.00 0.079 135. LP ( 2) N 10 /756. BD*( 1) O 12 - S 14 1.00 0.58 0.022 135. LP ( 2) N 10 /757. BD*( 1) S 13 - O 15 6.28 0.57 0.055 135. LP ( 2) N 10 /758. BD*( 1) S 13 - F 17 23.00 0.29 0.076 135. LP ( 2) N 10 /759. BD*( 1) S 14 - O 16 2.74 0.57 0.036 135. LP ( 2) N 10 /760. BD*( 1) S 14 - F 18 25.43 0.29 0.080 136. LP ( 1) O 11 /344. RY*( 3) S 13 0.87 1.65 0.034 136. LP ( 1) O 11 /347. RY*( 6) S 13 5.88 2.44 0.107 136. LP ( 1) O 11 /348. RY*( 7) S 13 1.75 2.37 0.058 136. LP ( 1) O 11 /353. RY*( 12) S 13 0.93 4.48 0.058 136. LP ( 1) O 11 /354. RY*( 13) S 13 1.05 5.22 0.066 136. LP ( 1) O 11 /753. BD*( 1) N 10 - S 13 1.05 1.03 0.031 136. LP ( 1) O 11 /757. BD*( 1) S 13 - O 15 1.52 1.12 0.038 137. LP ( 2) O 11 /342. RY*( 1) S 13 3.01 1.09 0.053 137. LP ( 2) O 11 /343. RY*( 2) S 13 8.31 1.07 0.087 137. LP ( 2) O 11 /344. RY*( 3) S 13 0.85 1.13 0.029 137. LP ( 2) O 11 /345. RY*( 4) S 13 0.88 1.05 0.028 137. LP ( 2) O 11 /346. RY*( 5) S 13 1.91 1.04 0.041 137. LP ( 2) O 11 /753. BD*( 1) N 10 - S 13 13.67 0.50 0.074 137. LP ( 2) O 11 /754. BD*( 1) N 10 - S 14 1.12 0.50 0.021 137. LP ( 2) O 11 /757. BD*( 1) S 13 - O 15 17.34 0.60 0.092 138. LP ( 3) O 11 /342. RY*( 1) S 13 4.01 1.09 0.061 138. LP ( 3) O 11 /343. RY*( 2) S 13 0.96 1.07 0.030 138. LP ( 3) O 11 /345. RY*( 4) S 13 8.98 1.06 0.092 138. LP ( 3) O 11 /346. RY*( 5) S 13 0.73 1.04 0.026 138. LP ( 3) O 11 /753. BD*( 1) N 10 - S 13 3.73 0.51 0.039 138. LP ( 3) O 11 /757. BD*( 1) S 13 - O 15 2.40 0.60 0.035 138. LP ( 3) O 11 /758. BD*( 1) S 13 - F 17 38.95 0.32 0.104 139. LP ( 1) O 12 /361. RY*( 3) S 14 0.89 1.65 0.034 139. LP ( 1) O 12 /364. RY*( 6) S 14 5.92 2.42 0.107 139. LP ( 1) O 12 /365. RY*( 7) S 14 1.85 2.50 0.061 139. LP ( 1) O 12 /369. RY*( 11) S 14 0.64 3.62 0.043 139. LP ( 1) O 12 /371. RY*( 13) S 14 0.99 5.36 0.065 139. LP ( 1) O 12 /375. RY*( 17) S 14 0.56 17.55 0.089 139. LP ( 1) O 12 /754. BD*( 1) N 10 - S 14 1.11 1.02 0.032 139. LP ( 1) O 12 /759. BD*( 1) S 14 - O 16 1.72 1.12 0.041 140. LP ( 2) O 12 /359. RY*( 1) S 14 3.99 1.11 0.061 140. LP ( 2) O 12 /360. RY*( 2) S 14 7.41 1.05 0.081 140. LP ( 2) O 12 /361. RY*( 3) S 14 0.93 1.12 0.030 140. LP ( 2) O 12 /362. RY*( 4) S 14 1.48 1.05 0.037 140. LP ( 2) O 12 /363. RY*( 5) S 14 1.57 1.02 0.037 140. LP ( 2) O 12 /753. BD*( 1) N 10 - S 13 1.19 0.50 0.022 140. LP ( 2) O 12 /754. BD*( 1) N 10 - S 14 15.47 0.50 0.078 140. LP ( 2) O 12 /759. BD*( 1) S 14 - O 16 16.72 0.59 0.090 141. LP ( 3) O 12 /359. RY*( 1) S 14 3.83 1.11 0.061 141. LP ( 3) O 12 /360. RY*( 2) S 14 1.16 1.05 0.032 141. LP ( 3) O 12 /361. RY*( 3) S 14 0.75 1.12 0.027 141. LP ( 3) O 12 /362. RY*( 4) S 14 8.13 1.05 0.087 141. LP ( 3) O 12 /363. RY*( 5) S 14 1.13 1.02 0.032 141. LP ( 3) O 12 /754. BD*( 1) N 10 - S 14 2.71 0.50 0.033 141. LP ( 3) O 12 /759. BD*( 1) S 14 - O 16 3.35 0.59 0.041 141. LP ( 3) O 12 /760. BD*( 1) S 14 - F 18 39.45 0.32 0.104 142. LP ( 1) O 15 /344. RY*( 3) S 13 0.56 1.65 0.027 142. LP ( 1) O 15 /347. RY*( 6) S 13 4.44 2.43 0.094 142. LP ( 1) O 15 /348. RY*( 7) S 13 3.14 2.36 0.078 142. LP ( 1) O 15 /352. RY*( 11) S 13 1.26 5.27 0.074 142. LP ( 1) O 15 /356. RY*( 15) S 13 0.58 17.48 0.091 142. LP ( 1) O 15 /753. BD*( 1) N 10 - S 13 1.30 1.02 0.034 142. LP ( 1) O 15 /755. BD*( 1) O 11 - S 13 1.39 1.12 0.036 143. LP ( 2) O 15 /342. RY*( 1) S 13 0.69 1.10 0.025 143. LP ( 2) O 15 /343. RY*( 2) S 13 4.79 1.08 0.066 143. LP ( 2) O 15 /344. RY*( 3) S 13 4.12 1.14 0.063 143. LP ( 2) O 15 /345. RY*( 4) S 13 3.19 1.06 0.054 143. LP ( 2) O 15 /346. RY*( 5) S 13 0.52 1.05 0.022 143. LP ( 2) O 15 /753. BD*( 1) N 10 - S 13 18.32 0.51 0.087 143. LP ( 2) O 15 /755. BD*( 1) O 11 - S 13 13.24 0.61 0.081 143. LP ( 2) O 15 /758. BD*( 1) S 13 - F 17 0.88 0.32 0.016 144. LP ( 3) O 15 /342. RY*( 1) S 13 4.51 1.09 0.065 144. LP ( 3) O 15 /344. RY*( 3) S 13 1.56 1.13 0.039 144. LP ( 3) O 15 /345. RY*( 4) S 13 5.71 1.06 0.073 144. LP ( 3) O 15 /346. RY*( 5) S 13 1.84 1.05 0.041 144. LP ( 3) O 15 /753. BD*( 1) N 10 - S 13 1.32 0.51 0.023 144. LP ( 3) O 15 /755. BD*( 1) O 11 - S 13 5.66 0.61 0.054 144. LP ( 3) O 15 /758. BD*( 1) S 13 - F 17 36.94 0.32 0.102 145. LP ( 1) O 16 /361. RY*( 3) S 14 0.67 1.64 0.030 145. LP ( 1) O 16 /364. RY*( 6) S 14 4.71 2.42 0.096 145. LP ( 1) O 16 /365. RY*( 7) S 14 2.74 2.50 0.075 145. LP ( 1) O 16 /368. RY*( 10) S 14 0.90 7.51 0.074 145. LP ( 1) O 16 /373. RY*( 15) S 14 0.56 17.46 0.090 145. LP ( 1) O 16 /754. BD*( 1) N 10 - S 14 1.18 1.02 0.032 145. LP ( 1) O 16 /756. BD*( 1) O 12 - S 14 1.76 1.12 0.041 146. LP ( 2) O 16 /359. RY*( 1) S 14 1.70 1.12 0.040 146. LP ( 2) O 16 /360. RY*( 2) S 14 3.68 1.05 0.057 146. LP ( 2) O 16 /361. RY*( 3) S 14 4.07 1.13 0.063 146. LP ( 2) O 16 /362. RY*( 4) S 14 3.21 1.06 0.054 146. LP ( 2) O 16 /363. RY*( 5) S 14 0.67 1.03 0.024 146. LP ( 2) O 16 /754. BD*( 1) N 10 - S 14 19.23 0.51 0.088 146. LP ( 2) O 16 /756. BD*( 1) O 12 - S 14 13.24 0.61 0.081 146. LP ( 2) O 16 /760. BD*( 1) S 14 - F 18 0.79 0.32 0.015 147. LP ( 3) O 16 /359. RY*( 1) S 14 3.58 1.11 0.059 147. LP ( 3) O 16 /360. RY*( 2) S 14 0.67 1.05 0.025 147. LP ( 3) O 16 /361. RY*( 3) S 14 1.34 1.13 0.036 147. LP ( 3) O 16 /362. RY*( 4) S 14 6.02 1.06 0.075 147. LP ( 3) O 16 /363. RY*( 5) S 14 1.79 1.03 0.040 147. LP ( 3) O 16 /754. BD*( 1) N 10 - S 14 1.27 0.51 0.023 147. LP ( 3) O 16 /756. BD*( 1) O 12 - S 14 5.30 0.61 0.052 147. LP ( 3) O 16 /760. BD*( 1) S 14 - F 18 36.18 0.32 0.101 148. LP ( 1) F 17 /348. RY*( 7) S 13 0.51 2.70 0.033 148. LP ( 1) F 17 /349. RY*( 8) S 13 3.69 2.57 0.087 149. LP ( 2) F 17 /344. RY*( 3) S 13 0.59 1.25 0.024 149. LP ( 2) F 17 /345. RY*( 4) S 13 0.75 1.17 0.027 149. LP ( 2) F 17 /346. RY*( 5) S 13 1.68 1.16 0.040 149. LP ( 2) F 17 /753. BD*( 1) N 10 - S 13 2.91 0.62 0.040 149. LP ( 2) F 17 /757. BD*( 1) S 13 - O 15 5.02 0.72 0.055 150. LP ( 3) F 17 /344. RY*( 3) S 13 0.63 1.25 0.025 150. LP ( 3) F 17 /345. RY*( 4) S 13 1.29 1.17 0.035 150. LP ( 3) F 17 /346. RY*( 5) S 13 1.28 1.16 0.035 150. LP ( 3) F 17 /753. BD*( 1) N 10 - S 13 2.42 0.62 0.036 150. LP ( 3) F 17 /755. BD*( 1) O 11 - S 13 5.60 0.72 0.058 150. LP ( 3) F 17 /757. BD*( 1) S 13 - O 15 0.63 0.72 0.020 151. LP ( 1) F 18 /366. RY*( 8) S 14 3.82 2.70 0.091 152. LP ( 2) F 18 /361. RY*( 3) S 14 0.77 1.24 0.028 152. LP ( 2) F 18 /362. RY*( 4) S 14 1.15 1.17 0.033 152. LP ( 2) F 18 /363. RY*( 5) S 14 1.17 1.14 0.033 152. LP ( 2) F 18 /754. BD*( 1) N 10 - S 14 1.78 0.62 0.031 152. LP ( 2) F 18 /756. BD*( 1) O 12 - S 14 0.98 0.72 0.024 152. LP ( 2) F 18 /759. BD*( 1) S 14 - O 16 5.36 0.71 0.057 153. LP ( 3) F 18 /362. RY*( 4) S 14 0.81 1.17 0.027 153. LP ( 3) F 18 /363. RY*( 5) S 14 1.87 1.14 0.041 153. LP ( 3) F 18 /754. BD*( 1) N 10 - S 14 3.20 0.62 0.041 153. LP ( 3) F 18 /756. BD*( 1) O 12 - S 14 4.72 0.72 0.054 753. BD*( 1) N 10 - S 13 /304. RY*( 2) N 10 0.52 0.99 0.065 753. BD*( 1) N 10 - S 13 /343. RY*( 2) S 13 15.77 0.57 0.236 753. BD*( 1) N 10 - S 13 /344. RY*( 3) S 13 0.84 0.62 0.059 753. BD*( 1) N 10 - S 13 /346. RY*( 5) S 13 1.13 0.54 0.067 753. BD*( 1) N 10 - S 13 /362. RY*( 4) S 14 0.51 0.55 0.045 753. BD*( 1) N 10 - S 13 /756. BD*( 1) O 12 - S 14 5.20 0.11 0.052 753. BD*( 1) N 10 - S 13 /757. BD*( 1) S 13 - O 15 4.85 0.10 0.046 753. BD*( 1) N 10 - S 13 /759. BD*( 1) S 14 - O 16 3.08 0.10 0.037 754. BD*( 1) N 10 - S 14 /304. RY*( 2) N 10 0.66 0.99 0.072 754. BD*( 1) N 10 - S 14 /360. RY*( 2) S 14 16.20 0.55 0.232 754. BD*( 1) N 10 - S 14 /361. RY*( 3) S 14 1.07 0.62 0.066 754. BD*( 1) N 10 - S 14 /363. RY*( 5) S 14 0.63 0.52 0.049 754. BD*( 1) N 10 - S 14 /755. BD*( 1) O 11 - S 13 5.83 0.10 0.053 754. BD*( 1) N 10 - S 14 /756. BD*( 1) O 12 - S 14 0.65 0.11 0.018 754. BD*( 1) N 10 - S 14 /757. BD*( 1) S 13 - O 15 1.43 0.10 0.025 754. BD*( 1) N 10 - S 14 /759. BD*( 1) S 14 - O 16 5.73 0.10 0.050 755. BD*( 1) O 11 - S 13 /316. RY*( 1) O 11 0.72 1.07 0.095 755. BD*( 1) O 11 - S 13 /342. RY*( 1) S 13 6.57 0.49 0.155 755. BD*( 1) O 11 - S 13 /344. RY*( 3) S 13 17.42 0.53 0.279 755. BD*( 1) O 11 - S 13 /346. RY*( 5) S 13 1.28 0.44 0.076 755. BD*( 1) O 11 - S 13 /347. RY*( 6) S 13 0.75 1.31 0.105 755. BD*( 1) O 11 - S 13 /353. RY*( 12) S 13 0.54 3.36 0.146 756. BD*( 1) O 12 - S 14 /329. RY*( 1) O 12 0.85 1.03 0.101 756. BD*( 1) O 12 - S 14 /359. RY*( 1) S 14 7.90 0.50 0.173 756. BD*( 1) O 12 - S 14 /361. RY*( 3) S 14 17.22 0.52 0.275 756. BD*( 1) O 12 - S 14 /363. RY*( 5) S 14 1.13 0.41 0.069 756. BD*( 1) O 12 - S 14 /364. RY*( 6) S 14 0.75 1.29 0.104 757. BD*( 1) S 13 - O 15 /342. RY*( 1) S 13 12.27 0.49 0.203 757. BD*( 1) S 13 - O 15 /343. RY*( 2) S 13 5.42 0.47 0.135 757. BD*( 1) S 13 - O 15 /344. RY*( 3) S 13 10.83 0.53 0.209 757. BD*( 1) S 13 - O 15 /346. RY*( 5) S 13 0.66 0.44 0.051 757. BD*( 1) S 13 - O 15 /347. RY*( 6) S 13 0.54 1.32 0.083 757. BD*( 1) S 13 - O 15 /348. RY*( 7) S 13 0.57 1.24 0.084 757. BD*( 1) S 13 - O 15 /376. RY*( 1) O 15 0.83 1.16 0.099 758. BD*( 1) S 13 - F 17 /342. RY*( 1) S 13 17.08 0.77 0.209 758. BD*( 1) S 13 - F 17 /343. RY*( 2) S 13 3.79 0.76 0.098 758. BD*( 1) S 13 - F 17 /346. RY*( 5) S 13 0.52 0.73 0.038 758. BD*( 1) S 13 - F 17 /349. RY*( 8) S 13 0.71 1.40 0.062 758. BD*( 1) S 13 - F 17 /351. RY*( 10) S 13 1.03 3.26 0.115 758. BD*( 1) S 13 - F 17 /352. RY*( 11) S 13 0.98 4.44 0.131 758. BD*( 1) S 13 - F 17 /353. RY*( 12) S 13 0.68 3.64 0.099 758. BD*( 1) S 13 - F 17 /354. RY*( 13) S 13 0.65 4.38 0.106 758. BD*( 1) S 13 - F 17 /402. RY*( 1) F 17 0.61 1.87 0.067 758. BD*( 1) S 13 - F 17 /753. BD*( 1) N 10 - S 13 1.13 0.19 0.024 758. BD*( 1) S 13 - F 17 /755. BD*( 1) O 11 - S 13 0.81 0.29 0.026 758. BD*( 1) S 13 - F 17 /757. BD*( 1) S 13 - O 15 0.90 0.28 0.027 759. BD*( 1) S 14 - O 16 /359. RY*( 1) S 14 13.36 0.51 0.216 759. BD*( 1) S 14 - O 16 /360. RY*( 2) S 14 3.37 0.45 0.104 759. BD*( 1) S 14 - O 16 /361. RY*( 3) S 14 10.52 0.53 0.206 759. BD*( 1) S 14 - O 16 /363. RY*( 5) S 14 0.72 0.43 0.052 759. BD*( 1) S 14 - O 16 /364. RY*( 6) S 14 0.63 1.30 0.089 759. BD*( 1) S 14 - O 16 /389. RY*( 1) O 16 0.81 1.20 0.099 759. BD*( 1) S 14 - O 16 /756. BD*( 1) O 12 - S 14 80.99 0.01 0.067 760. BD*( 1) S 14 - F 18 /359. RY*( 1) S 14 13.81 0.79 0.191 760. BD*( 1) S 14 - F 18 /360. RY*( 2) S 14 6.65 0.73 0.129 760. BD*( 1) S 14 - F 18 /363. RY*( 5) S 14 0.53 0.70 0.037 760. BD*( 1) S 14 - F 18 /366. RY*( 8) S 14 0.93 1.52 0.075 760. BD*( 1) S 14 - F 18 /368. RY*( 10) S 14 0.93 6.67 0.157 760. BD*( 1) S 14 - F 18 /369. RY*( 11) S 14 0.77 2.78 0.092 760. BD*( 1) S 14 - F 18 /371. RY*( 13) S 14 0.64 4.52 0.107 760. BD*( 1) S 14 - F 18 /415. RY*( 1) F 18 0.56 1.86 0.064 760. BD*( 1) S 14 - F 18 /754. BD*( 1) N 10 - S 14 0.60 0.18 0.017 760. BD*( 1) S 14 - F 18 /756. BD*( 1) O 12 - S 14 0.76 0.29 0.025 760. BD*( 1) S 14 - F 18 /759. BD*( 1) S 14 - O 16 0.68 0.28 0.023 from unit 2 to unit 3 144. LP ( 3) O 15 /766. BD*( 1) S 22 - F 26 0.08 0.34 0.005 from unit 2 to unit 4 9. BD ( 1) N 10 - S 13 /174. LP*( 1)Na 28 0.29 1.20 0.017 9. BD ( 1) N 10 - S 13 /175. LP*( 2)Na 28 0.09 1.02 0.009 9. BD ( 1) N 10 - S 13 /176. LP*( 3)Na 28 1.54 1.01 0.036 9. BD ( 1) N 10 - S 13 /177. LP*( 4)Na 28 0.12 0.98 0.010 9. BD ( 1) N 10 - S 13 /553. RY*( 1)Na 28 0.05 1.31 0.007 9. BD ( 1) N 10 - S 13 /565. RY*( 13)Na 28 0.06 2.41 0.011 9. BD ( 1) N 10 - S 13 /566. RY*( 14)Na 28 0.06 95.28 0.070 10. BD ( 1) N 10 - S 14 /174. LP*( 1)Na 28 0.14 1.20 0.012 10. BD ( 1) N 10 - S 14 /175. LP*( 2)Na 28 1.17 1.02 0.031 10. BD ( 1) N 10 - S 14 /176. LP*( 3)Na 28 0.95 1.01 0.028 11. BD ( 1) O 11 - S 13 /174. LP*( 1)Na 28 0.15 1.37 0.013 11. BD ( 1) O 11 - S 13 /176. LP*( 3)Na 28 0.63 1.17 0.025 12. BD ( 1) O 12 - S 14 /174. LP*( 1)Na 28 0.06 1.36 0.008 12. BD ( 1) O 12 - S 14 /175. LP*( 2)Na 28 0.47 1.18 0.021 12. BD ( 1) O 12 - S 14 /176. LP*( 3)Na 28 0.44 1.17 0.021 13. BD ( 1) S 13 - O 15 /174. LP*( 1)Na 28 1.36 1.36 0.039 13. BD ( 1) S 13 - O 15 /175. LP*( 2)Na 28 0.11 1.18 0.010 13. BD ( 1) S 13 - O 15 /176. LP*( 3)Na 28 4.63 1.17 0.067 13. BD ( 1) S 13 - O 15 /177. LP*( 4)Na 28 0.26 1.14 0.015 13. BD ( 1) S 13 - O 15 /558. RY*( 6)Na 28 0.15 2.23 0.017 14. BD ( 1) S 13 - F 17 /174. LP*( 1)Na 28 0.09 1.19 0.009 14. BD ( 1) S 13 - F 17 /176. LP*( 3)Na 28 0.41 1.00 0.018 15. BD ( 1) S 14 - O 16 /174. LP*( 1)Na 28 0.44 1.35 0.022 15. BD ( 1) S 14 - O 16 /175. LP*( 2)Na 28 3.55 1.17 0.059 15. BD ( 1) S 14 - O 16 /176. LP*( 3)Na 28 1.98 1.16 0.043 15. BD ( 1) S 14 - O 16 /177. LP*( 4)Na 28 0.77 1.13 0.027 15. BD ( 1) S 14 - O 16 /560. RY*( 8)Na 28 0.07 2.49 0.012 15. BD ( 1) S 14 - O 16 /561. RY*( 9)Na 28 0.10 2.36 0.014 16. BD ( 1) S 14 - F 18 /174. LP*( 1)Na 28 0.13 1.18 0.011 16. BD ( 1) S 14 - F 18 /175. LP*( 2)Na 28 0.40 1.01 0.018 16. BD ( 1) S 14 - F 18 /176. LP*( 3)Na 28 0.17 0.99 0.012 64. CR ( 1) N 10 /174. LP*( 1)Na 28 0.06 14.56 0.026 64. CR ( 1) N 10 /175. LP*( 2)Na 28 0.12 14.38 0.038 64. CR ( 1) N 10 /176. LP*( 3)Na 28 0.25 14.37 0.055 66. CR ( 1) O 12 /175. LP*( 2)Na 28 0.05 19.06 0.029 67. CR ( 1) S 13 /174. LP*( 1)Na 28 0.06 88.19 0.068 67. CR ( 1) S 13 /176. LP*( 3)Na 28 0.27 88.00 0.140 68. CR ( 2) S 13 /174. LP*( 1)Na 28 0.58 9.57 0.068 68. CR ( 2) S 13 /176. LP*( 3)Na 28 2.23 9.37 0.131 68. CR ( 2) S 13 /177. LP*( 4)Na 28 0.14 9.34 0.033 69. CR ( 3) S 13 /176. LP*( 3)Na 28 0.09 6.27 0.022 72. CR ( 1) S 14 /175. LP*( 2)Na 28 0.24 88.01 0.132 72. CR ( 1) S 14 /176. LP*( 3)Na 28 0.14 88.00 0.101 73. CR ( 2) S 14 /174. LP*( 1)Na 28 0.35 9.57 0.053 73. CR ( 2) S 14 /175. LP*( 2)Na 28 2.00 9.39 0.125 73. CR ( 2) S 14 /176. LP*( 3)Na 28 1.16 9.38 0.095 73. CR ( 2) S 14 /177. LP*( 4)Na 28 0.05 9.35 0.020 74. CR ( 3) S 14 /175. LP*( 2)Na 28 0.07 6.28 0.019 77. CR ( 1) O 15 /174. LP*( 1)Na 28 1.05 19.25 0.130 77. CR ( 1) O 15 /175. LP*( 2)Na 28 0.12 19.07 0.044 77. CR ( 1) O 15 /176. LP*( 3)Na 28 2.63 19.06 0.204 77. CR ( 1) O 15 /177. LP*( 4)Na 28 0.10 19.02 0.040 78. CR ( 1) O 16 /174. LP*( 1)Na 28 0.39 19.25 0.080 78. CR ( 1) O 16 /175. LP*( 2)Na 28 1.89 19.07 0.173 78. CR ( 1) O 16 /176. LP*( 3)Na 28 0.94 19.06 0.122 78. CR ( 1) O 16 /177. LP*( 4)Na 28 0.62 19.03 0.098 134. LP ( 1) N 10 /174. LP*( 1)Na 28 0.24 0.82 0.013 134. LP ( 1) N 10 /175. LP*( 2)Na 28 0.22 0.64 0.011 134. LP ( 1) N 10 /176. LP*( 3)Na 28 0.45 0.63 0.015 135. LP ( 2) N 10 /174. LP*( 1)Na 28 0.12 0.63 0.008 135. LP ( 2) N 10 /175. LP*( 2)Na 28 0.18 0.45 0.008 135. LP ( 2) N 10 /176. LP*( 3)Na 28 0.16 0.44 0.008 135. LP ( 2) N 10 /177. LP*( 4)Na 28 0.12 0.41 0.007 135. LP ( 2) N 10 /553. RY*( 1)Na 28 0.07 0.74 0.007 136. LP ( 1) O 11 /176. LP*( 3)Na 28 0.08 0.99 0.008 139. LP ( 1) O 12 /175. LP*( 2)Na 28 0.22 1.00 0.013 139. LP ( 1) O 12 /176. LP*( 3)Na 28 0.05 0.99 0.007 141. LP ( 3) O 12 /175. LP*( 2)Na 28 0.09 0.47 0.006 142. LP ( 1) O 15 /174. LP*( 1)Na 28 8.79 1.17 0.092 142. LP ( 1) O 15 /175. LP*( 2)Na 28 1.12 1.00 0.030 142. LP ( 1) O 15 /176. LP*( 3)Na 28 13.21 0.98 0.102 142. LP ( 1) O 15 /177. LP*( 4)Na 28 0.34 0.95 0.016 142. LP ( 1) O 15 /553. RY*( 1)Na 28 0.22 1.29 0.015 142. LP ( 1) O 15 /556. RY*( 4)Na 28 0.13 1.18 0.011 142. LP ( 1) O 15 /558. RY*( 6)Na 28 0.20 2.05 0.018 142. LP ( 1) O 15 /559. RY*( 7)Na 28 0.36 2.54 0.027 142. LP ( 1) O 15 /560. RY*( 8)Na 28 0.15 2.31 0.017 142. LP ( 1) O 15 /565. RY*( 13)Na 28 0.27 2.38 0.023 142. LP ( 1) O 15 /566. RY*( 14)Na 28 0.39 95.25 0.173 143. LP ( 2) O 15 /174. LP*( 1)Na 28 0.98 0.67 0.023 143. LP ( 2) O 15 /175. LP*( 2)Na 28 0.24 0.49 0.010 143. LP ( 2) O 15 /176. LP*( 3)Na 28 0.83 0.47 0.018 143. LP ( 2) O 15 /553. RY*( 1)Na 28 0.08 0.78 0.007 143. LP ( 2) O 15 /562. RY*( 10)Na 28 0.06 1.38 0.008 144. LP ( 3) O 15 /174. LP*( 1)Na 28 0.40 0.66 0.015 144. LP ( 3) O 15 /177. LP*( 4)Na 28 0.91 0.44 0.019 144. LP ( 3) O 15 /553. RY*( 1)Na 28 0.06 0.77 0.006 145. LP ( 1) O 16 /174. LP*( 1)Na 28 3.86 1.17 0.061 145. LP ( 1) O 16 /175. LP*( 2)Na 28 9.37 0.99 0.087 145. LP ( 1) O 16 /176. LP*( 3)Na 28 4.26 0.98 0.058 145. LP ( 1) O 16 /177. LP*( 4)Na 28 5.28 0.95 0.063 145. LP ( 1) O 16 /553. RY*( 1)Na 28 0.12 1.29 0.011 145. LP ( 1) O 16 /556. RY*( 4)Na 28 0.17 1.18 0.013 145. LP ( 1) O 16 /557. RY*( 5)Na 28 0.10 1.87 0.013 145. LP ( 1) O 16 /558. RY*( 6)Na 28 0.13 2.05 0.015 145. LP ( 1) O 16 /559. RY*( 7)Na 28 0.15 2.54 0.018 145. LP ( 1) O 16 /560. RY*( 8)Na 28 0.17 2.31 0.018 145. LP ( 1) O 16 /565. RY*( 13)Na 28 0.23 2.38 0.021 145. LP ( 1) O 16 /566. RY*( 14)Na 28 0.28 95.25 0.149 146. LP ( 2) O 16 /174. LP*( 1)Na 28 0.54 0.66 0.017 146. LP ( 2) O 16 /176. LP*( 3)Na 28 1.23 0.47 0.022 147. LP ( 3) O 16 /174. LP*( 1)Na 28 0.60 0.66 0.018 147. LP ( 3) O 16 /175. LP*( 2)Na 28 0.82 0.48 0.018 147. LP ( 3) O 16 /555. RY*( 3)Na 28 0.05 0.58 0.005 147. LP ( 3) O 16 /556. RY*( 4)Na 28 0.06 0.67 0.006 148. LP ( 1) F 17 /176. LP*( 3)Na 28 0.21 1.32 0.015 150. LP ( 3) F 17 /176. LP*( 3)Na 28 0.13 0.59 0.008 151. LP ( 1) F 18 /175. LP*( 2)Na 28 0.06 1.33 0.008 756. BD*( 1) O 12 - S 14 /556. RY*( 4)Na 28 0.19 0.06 0.011 757. BD*( 1) S 13 - O 15 /174. LP*( 1)Na 28 3.00 0.06 0.033 757. BD*( 1) S 13 - O 15 /556. RY*( 4)Na 28 0.23 0.07 0.013 757. BD*( 1) S 13 - O 15 /558. RY*( 6)Na 28 0.08 0.93 0.028 758. BD*( 1) S 13 - F 17 /176. LP*( 3)Na 28 0.09 0.15 0.007 758. BD*( 1) S 13 - F 17 /553. RY*( 1)Na 28 0.08 0.46 0.012 758. BD*( 1) S 13 - F 17 /556. RY*( 4)Na 28 0.08 0.35 0.011 759. BD*( 1) S 14 - O 16 /174. LP*( 1)Na 28 1.57 0.06 0.024 759. BD*( 1) S 14 - O 16 /561. RY*( 9)Na 28 0.06 1.07 0.025 760. BD*( 1) S 14 - F 18 /177. LP*( 4)Na 28 0.13 0.11 0.007 from unit 2 to unit 5 9. BD ( 1) N 10 - S 13 /628. RY*( 1) H 35 0.32 1.72 0.021 10. BD ( 1) N 10 - S 14 /605. RY*( 1) H 32 0.09 1.79 0.012 10. BD ( 1) N 10 - S 14 /606. RY*( 2) H 32 0.06 2.79 0.011 10. BD ( 1) N 10 - S 14 /689. RY*( 1) H 44 0.29 1.81 0.021 10. BD ( 1) N 10 - S 14 /690. RY*( 2) H 44 0.09 2.65 0.014 11. BD ( 1) O 11 - S 13 /689. RY*( 1) H 44 0.08 1.97 0.011 11. BD ( 1) O 11 - S 13 /694. RY*( 1) C 45 0.11 1.77 0.012 11. BD ( 1) O 11 - S 13 /707. RY*( 1) H 46 0.07 1.85 0.011 11. BD ( 1) O 11 - S 13 /708. RY*( 2) H 46 0.11 2.86 0.016 13. BD ( 1) S 13 - O 15 /628. RY*( 1) H 35 0.14 1.88 0.014 134. LP ( 1) N 10 /628. RY*( 1) H 35 0.09 1.34 0.010 134. LP ( 1) N 10 /689. RY*( 1) H 44 0.24 1.43 0.017 134. LP ( 1) N 10 /690. RY*( 2) H 44 0.09 2.27 0.013 134. LP ( 1) N 10 /691. RY*( 3) H 44 0.08 2.46 0.013 134. LP ( 1) N 10 /771. BD*( 1) P 29 - C 38 0.34 0.65 0.014 134. LP ( 1) N 10 /772. BD*( 1) P 29 - C 42 0.05 0.67 0.005 134. LP ( 1) N 10 /774. BD*( 1) C 30 - H 32 0.13 0.89 0.010 134. LP ( 1) N 10 /783. BD*( 1) C 42 - H 44 2.41 0.89 0.042 135. LP ( 2) N 10 /628. RY*( 1) H 35 0.19 1.15 0.014 135. LP ( 2) N 10 /630. RY*( 3) H 35 0.07 2.15 0.011 135. LP ( 2) N 10 /690. RY*( 2) H 44 0.08 2.08 0.012 135. LP ( 2) N 10 /771. BD*( 1) P 29 - C 38 0.28 0.46 0.011 135. LP ( 2) N 10 /774. BD*( 1) C 30 - H 32 0.16 0.71 0.010 135. LP ( 2) N 10 /776. BD*( 1) C 34 - H 35 0.43 0.72 0.017 135. LP ( 2) N 10 /778. BD*( 1) C 34 - H 37 0.06 0.69 0.006 136. LP ( 1) O 11 /782. BD*( 1) C 42 - H 43 0.07 1.20 0.008 136. LP ( 1) O 11 /783. BD*( 1) C 42 - H 44 0.06 1.25 0.008 136. LP ( 1) O 11 /785. BD*( 1) C 45 - H 46 0.08 1.25 0.009 136. LP ( 1) O 11 /786. BD*( 1) C 45 - H 47 0.25 1.22 0.016 137. LP ( 2) O 11 /782. BD*( 1) C 42 - H 43 0.10 0.68 0.008 137. LP ( 2) O 11 /783. BD*( 1) C 42 - H 44 0.29 0.73 0.013 137. LP ( 2) O 11 /786. BD*( 1) C 45 - H 47 0.09 0.70 0.007 137. LP ( 2) O 11 /790. BD*( 1) C 48 - H 51 0.14 0.72 0.009 138. LP ( 3) O 11 /778. BD*( 1) C 34 - H 37 0.14 0.72 0.009 138. LP ( 3) O 11 /782. BD*( 1) C 42 - H 43 0.12 0.68 0.008 138. LP ( 3) O 11 /785. BD*( 1) C 45 - H 46 0.15 0.73 0.010 138. LP ( 3) O 11 /786. BD*( 1) C 45 - H 47 0.08 0.70 0.007 139. LP ( 1) O 12 /590. RY*( 4) C 30 0.05 1.60 0.008 139. LP ( 1) O 12 /774. BD*( 1) C 30 - H 32 1.02 1.25 0.032 140. LP ( 2) O 12 /589. RY*( 3) C 30 0.05 1.00 0.007 140. LP ( 2) O 12 /606. RY*( 2) H 32 0.06 2.24 0.011 140. LP ( 2) O 12 /774. BD*( 1) C 30 - H 32 1.00 0.73 0.025 141. LP ( 3) O 12 /590. RY*( 4) C 30 0.09 1.08 0.010 141. LP ( 3) O 12 /605. RY*( 1) H 32 0.13 1.25 0.012 141. LP ( 3) O 12 /606. RY*( 2) H 32 0.11 2.24 0.015 141. LP ( 3) O 12 /774. BD*( 1) C 30 - H 32 1.90 0.73 0.035 142. LP ( 1) O 15 /628. RY*( 1) H 35 0.06 1.69 0.009 144. LP ( 3) O 15 /776. BD*( 1) C 34 - H 35 0.25 0.75 0.013 753. BD*( 1) N 10 - S 13 /774. BD*( 1) C 30 - H 32 0.07 0.23 0.011 754. BD*( 1) N 10 - S 14 /783. BD*( 1) C 42 - H 44 0.49 0.22 0.029 755. BD*( 1) O 11 - S 13 /694. RY*( 1) C 45 0.10 0.46 0.022 755. BD*( 1) O 11 - S 13 /707. RY*( 1) H 46 0.07 0.54 0.021 755. BD*( 1) O 11 - S 13 /740. RY*( 1) H 51 0.06 0.35 0.015 755. BD*( 1) O 11 - S 13 /785. BD*( 1) C 45 - H 46 0.20 0.12 0.016 755. BD*( 1) O 11 - S 13 /786. BD*( 1) C 45 - H 47 0.12 0.10 0.011 755. BD*( 1) O 11 - S 13 /790. BD*( 1) C 48 - H 51 0.07 0.12 0.009 756. BD*( 1) O 12 - S 14 /606. RY*( 2) H 32 0.09 1.64 0.042 756. BD*( 1) O 12 - S 14 /774. BD*( 1) C 30 - H 32 0.26 0.12 0.019 758. BD*( 1) S 13 - F 17 /776. BD*( 1) C 34 - H 35 0.06 0.43 0.010 from unit 3 to unit 1 165. LP ( 1) O 25 /254. RY*( 4) O 6 0.06 2.44 0.011 from unit 3 to unit 2 162. LP ( 1) O 24 /392. RY*( 4) O 16 0.06 2.22 0.010 167. LP ( 3) O 25 /757. BD*( 1) S 13 - O 15 0.09 0.58 0.007 within unit 3 17. BD ( 1) N 19 - S 22 /442. RY*( 2) O 20 0.66 1.85 0.031 17. BD ( 1) N 19 - S 22 /468. RY*( 2) S 22 1.04 1.66 0.037 17. BD ( 1) N 19 - S 22 /489. RY*( 6) S 23 1.07 2.40 0.046 17. BD ( 1) N 19 - S 22 /761. BD*( 1) N 19 - S 22 0.56 1.08 0.023 17. BD ( 1) N 19 - S 22 /763. BD*( 1) O 20 - S 22 1.97 1.16 0.044 17. BD ( 1) N 19 - S 22 /764. BD*( 1) O 21 - S 23 0.98 1.17 0.031 17. BD ( 1) N 19 - S 22 /765. BD*( 1) S 22 - O 24 1.59 1.14 0.039 17. BD ( 1) N 19 - S 22 /766. BD*( 1) S 22 - F 26 4.78 0.87 0.064 18. BD ( 1) N 19 - S 23 /455. RY*( 2) O 21 0.75 1.83 0.033 18. BD ( 1) N 19 - S 23 /472. RY*( 6) S 22 1.19 2.41 0.048 18. BD ( 1) N 19 - S 23 /485. RY*( 2) S 23 1.06 1.65 0.038 18. BD ( 1) N 19 - S 23 /762. BD*( 1) N 19 - S 23 0.66 1.06 0.025 18. BD ( 1) N 19 - S 23 /763. BD*( 1) O 20 - S 22 1.18 1.15 0.034 18. BD ( 1) N 19 - S 23 /764. BD*( 1) O 21 - S 23 2.03 1.16 0.044 18. BD ( 1) N 19 - S 23 /767. BD*( 1) S 23 - O 25 1.71 1.14 0.041 18. BD ( 1) N 19 - S 23 /768. BD*( 1) S 23 - F 27 4.70 0.86 0.063 19. BD ( 1) O 20 - S 22 /469. RY*( 3) S 22 0.76 1.85 0.034 19. BD ( 1) O 20 - S 22 /762. BD*( 1) N 19 - S 23 1.66 1.22 0.042 19. BD ( 1) O 20 - S 22 /765. BD*( 1) S 22 - O 24 1.00 1.29 0.033 19. BD ( 1) O 20 - S 22 /766. BD*( 1) S 22 - F 26 4.59 1.02 0.068 20. BD ( 1) O 21 - S 23 /486. RY*( 3) S 23 0.81 1.85 0.035 20. BD ( 1) O 21 - S 23 /761. BD*( 1) N 19 - S 22 1.69 1.23 0.043 20. BD ( 1) O 21 - S 23 /767. BD*( 1) S 23 - O 25 0.85 1.30 0.031 20. BD ( 1) O 21 - S 23 /768. BD*( 1) S 23 - F 27 4.46 1.02 0.067 21. BD ( 1) S 22 - O 24 /761. BD*( 1) N 19 - S 22 1.15 1.22 0.035 21. BD ( 1) S 22 - O 24 /763. BD*( 1) O 20 - S 22 0.93 1.30 0.032 21. BD ( 1) S 22 - O 24 /766. BD*( 1) S 22 - F 26 4.64 1.01 0.068 22. BD ( 1) S 22 - F 26 /467. RY*( 1) S 22 1.30 1.60 0.041 22. BD ( 1) S 22 - F 26 /761. BD*( 1) N 19 - S 22 1.67 1.05 0.039 22. BD ( 1) S 22 - F 26 /763. BD*( 1) O 20 - S 22 2.46 1.13 0.048 22. BD ( 1) S 22 - F 26 /765. BD*( 1) S 22 - O 24 2.46 1.11 0.048 22. BD ( 1) S 22 - F 26 /766. BD*( 1) S 22 - F 26 2.99 0.84 0.050 23. BD ( 1) S 23 - O 25 /762. BD*( 1) N 19 - S 23 1.11 1.21 0.034 23. BD ( 1) S 23 - O 25 /764. BD*( 1) O 21 - S 23 0.87 1.31 0.031 23. BD ( 1) S 23 - O 25 /768. BD*( 1) S 23 - F 27 4.71 1.01 0.069 24. BD ( 1) S 23 - F 27 /484. RY*( 1) S 23 1.30 1.59 0.041 24. BD ( 1) S 23 - F 27 /762. BD*( 1) N 19 - S 23 2.04 1.03 0.043 24. BD ( 1) S 23 - F 27 /764. BD*( 1) O 21 - S 23 2.34 1.13 0.047 24. BD ( 1) S 23 - F 27 /767. BD*( 1) S 23 - O 25 2.46 1.11 0.048 24. BD ( 1) S 23 - F 27 /768. BD*( 1) S 23 - F 27 3.00 0.83 0.050 81. CR ( 1) N 19 /468. RY*( 2) S 22 1.15 15.00 0.119 81. CR ( 1) N 19 /485. RY*( 2) S 23 1.06 15.00 0.114 82. CR ( 1) O 20 /469. RY*( 3) S 22 2.07 19.74 0.183 82. CR ( 1) O 20 /472. RY*( 6) S 22 1.18 20.45 0.139 83. CR ( 1) O 21 /486. RY*( 3) S 23 2.19 19.73 0.188 83. CR ( 1) O 21 /489. RY*( 6) S 23 1.32 20.42 0.147 83. CR ( 1) O 21 /767. BD*( 1) S 23 - O 25 0.54 19.17 0.095 84. CR ( 1) S 22 /766. BD*( 1) S 22 - F 26 0.72 87.84 0.251 85. CR ( 2) S 22 /429. RY*( 2) N 19 1.04 10.43 0.093 85. CR ( 2) S 22 /762. BD*( 1) N 19 - S 23 1.27 9.43 0.103 85. CR ( 2) S 22 /763. BD*( 1) O 20 - S 22 0.68 9.52 0.074 85. CR ( 2) S 22 /765. BD*( 1) S 22 - O 24 0.71 9.50 0.077 85. CR ( 2) S 22 /766. BD*( 1) S 22 - F 26 5.20 9.23 0.219 86. CR ( 3) S 22 /766. BD*( 1) S 22 - F 26 0.71 6.12 0.066 88. CR ( 5) S 22 /766. BD*( 1) S 22 - F 26 0.59 6.12 0.060 89. CR ( 1) S 23 /768. BD*( 1) S 23 - F 27 0.71 87.84 0.249 90. CR ( 2) S 23 /429. RY*( 2) N 19 1.16 10.42 0.098 90. CR ( 2) S 23 /761. BD*( 1) N 19 - S 22 1.28 9.44 0.103 90. CR ( 2) S 23 /764. BD*( 1) O 21 - S 23 0.63 9.53 0.071 90. CR ( 2) S 23 /767. BD*( 1) S 23 - O 25 0.67 9.51 0.074 90. CR ( 2) S 23 /768. BD*( 1) S 23 - F 27 5.11 9.23 0.218 91. CR ( 3) S 23 /768. BD*( 1) S 23 - F 27 1.08 6.12 0.081 94. CR ( 1) O 24 /467. RY*( 1) S 22 0.62 19.67 0.100 94. CR ( 1) O 24 /468. RY*( 2) S 22 0.84 19.70 0.117 94. CR ( 1) O 24 /469. RY*( 3) S 22 0.99 19.75 0.126 94. CR ( 1) O 24 /472. RY*( 6) S 22 0.83 20.46 0.116 94. CR ( 1) O 24 /473. RY*( 7) S 22 0.51 20.58 0.092 95. CR ( 1) O 25 /484. RY*( 1) S 23 0.64 19.67 0.102 95. CR ( 1) O 25 /485. RY*( 2) S 23 0.72 19.70 0.108 95. CR ( 1) O 25 /486. RY*( 3) S 23 1.03 19.74 0.129 95. CR ( 1) O 25 /489. RY*( 6) S 23 0.74 20.44 0.110 95. CR ( 1) O 25 /490. RY*( 7) S 23 0.66 20.55 0.104 96. CR ( 1) F 26 /474. RY*( 8) S 22 0.61 25.99 0.113 97. CR ( 1) F 27 /491. RY*( 8) S 23 0.56 26.00 0.108 154. LP ( 1) N 19 /468. RY*( 2) S 22 0.73 1.24 0.027 154. LP ( 1) N 19 /469. RY*( 3) S 22 2.27 1.29 0.049 154. LP ( 1) N 19 /470. RY*( 4) S 22 1.52 1.18 0.039 154. LP ( 1) N 19 /473. RY*( 7) S 22 0.64 2.12 0.034 154. LP ( 1) N 19 /485. RY*( 2) S 23 0.62 1.25 0.025 154. LP ( 1) N 19 /486. RY*( 3) S 23 1.91 1.29 0.045 154. LP ( 1) N 19 /487. RY*( 4) S 23 1.43 1.19 0.038 154. LP ( 1) N 19 /490. RY*( 7) S 23 0.61 2.10 0.033 154. LP ( 1) N 19 /763. BD*( 1) O 20 - S 22 2.88 0.74 0.042 154. LP ( 1) N 19 /764. BD*( 1) O 21 - S 23 3.25 0.76 0.044 154. LP ( 1) N 19 /765. BD*( 1) S 22 - O 24 8.13 0.73 0.069 154. LP ( 1) N 19 /767. BD*( 1) S 23 - O 25 6.34 0.74 0.062 154. LP ( 1) N 19 /768. BD*( 1) S 23 - F 27 0.59 0.46 0.016 155. LP ( 2) N 19 /467. RY*( 1) S 22 1.11 1.03 0.032 155. LP ( 2) N 19 /471. RY*( 5) S 22 7.92 1.00 0.085 155. LP ( 2) N 19 /484. RY*( 1) S 23 0.82 1.04 0.027 155. LP ( 2) N 19 /488. RY*( 5) S 23 6.90 1.01 0.080 155. LP ( 2) N 19 /763. BD*( 1) O 20 - S 22 1.23 0.57 0.024 155. LP ( 2) N 19 /765. BD*( 1) S 22 - O 24 3.15 0.55 0.038 155. LP ( 2) N 19 /766. BD*( 1) S 22 - F 26 30.14 0.28 0.084 155. LP ( 2) N 19 /767. BD*( 1) S 23 - O 25 5.09 0.56 0.049 155. LP ( 2) N 19 /768. BD*( 1) S 23 - F 27 26.19 0.28 0.079 156. LP ( 1) O 20 /469. RY*( 3) S 22 0.88 1.67 0.035 156. LP ( 1) O 20 /472. RY*( 6) S 22 5.74 2.39 0.105 156. LP ( 1) O 20 /473. RY*( 7) S 22 1.81 2.51 0.060 156. LP ( 1) O 20 /478. RY*( 12) S 22 0.89 2.75 0.044 156. LP ( 1) O 20 /479. RY*( 13) S 22 1.04 5.10 0.065 156. LP ( 1) O 20 /761. BD*( 1) N 19 - S 22 1.27 1.05 0.034 156. LP ( 1) O 20 /765. BD*( 1) S 22 - O 24 1.38 1.11 0.036 157. LP ( 2) O 20 /467. RY*( 1) S 22 1.92 1.07 0.042 157. LP ( 2) O 20 /468. RY*( 2) S 22 9.90 1.10 0.096 157. LP ( 2) O 20 /470. RY*( 4) S 22 0.86 1.04 0.028 157. LP ( 2) O 20 /471. RY*( 5) S 22 1.74 1.03 0.039 157. LP ( 2) O 20 /761. BD*( 1) N 19 - S 22 15.36 0.52 0.080 157. LP ( 2) O 20 /762. BD*( 1) N 19 - S 23 0.98 0.51 0.020 157. LP ( 2) O 20 /765. BD*( 1) S 22 - O 24 16.67 0.58 0.088 158. LP ( 3) O 20 /467. RY*( 1) S 22 4.72 1.07 0.066 158. LP ( 3) O 20 /468. RY*( 2) S 22 0.63 1.10 0.024 158. LP ( 3) O 20 /469. RY*( 3) S 22 0.52 1.15 0.023 158. LP ( 3) O 20 /470. RY*( 4) S 22 8.00 1.04 0.086 158. LP ( 3) O 20 /471. RY*( 5) S 22 1.22 1.03 0.034 158. LP ( 3) O 20 /761. BD*( 1) N 19 - S 22 2.38 0.52 0.032 158. LP ( 3) O 20 /765. BD*( 1) S 22 - O 24 3.61 0.58 0.042 158. LP ( 3) O 20 /766. BD*( 1) S 22 - F 26 39.15 0.31 0.103 159. LP ( 1) O 21 /486. RY*( 3) S 23 0.93 1.67 0.035 159. LP ( 1) O 21 /489. RY*( 6) S 23 6.60 2.37 0.112 159. LP ( 1) O 21 /490. RY*( 7) S 23 1.23 2.48 0.049 159. LP ( 1) O 21 /496. RY*( 13) S 23 1.35 6.31 0.083 159. LP ( 1) O 21 /762. BD*( 1) N 19 - S 23 1.25 1.03 0.034 159. LP ( 1) O 21 /767. BD*( 1) S 23 - O 25 1.56 1.11 0.039 160. LP ( 2) O 21 /484. RY*( 1) S 23 2.84 1.06 0.050 160. LP ( 2) O 21 /485. RY*( 2) S 23 10.06 1.09 0.097 160. LP ( 2) O 21 /487. RY*( 4) S 23 0.75 1.03 0.026 160. LP ( 2) O 21 /488. RY*( 5) S 23 1.67 1.03 0.039 160. LP ( 2) O 21 /761. BD*( 1) N 19 - S 22 1.03 0.51 0.021 160. LP ( 2) O 21 /762. BD*( 1) N 19 - S 23 15.44 0.50 0.079 160. LP ( 2) O 21 /767. BD*( 1) S 23 - O 25 17.73 0.58 0.091 161. LP ( 3) O 21 /484. RY*( 1) S 23 5.41 1.06 0.071 161. LP ( 3) O 21 /485. RY*( 2) S 23 1.04 1.09 0.032 161. LP ( 3) O 21 /487. RY*( 4) S 23 8.11 1.04 0.087 161. LP ( 3) O 21 /488. RY*( 5) S 23 0.92 1.04 0.029 161. LP ( 3) O 21 /762. BD*( 1) N 19 - S 23 3.32 0.51 0.037 161. LP ( 3) O 21 /767. BD*( 1) S 23 - O 25 2.86 0.58 0.037 161. LP ( 3) O 21 /768. BD*( 1) S 23 - F 27 41.70 0.31 0.105 162. LP ( 1) O 24 /468. RY*( 2) S 22 0.67 1.63 0.030 162. LP ( 1) O 24 /472. RY*( 6) S 22 4.07 2.39 0.089 162. LP ( 1) O 24 /473. RY*( 7) S 22 2.87 2.51 0.077 162. LP ( 1) O 24 /475. RY*( 9) S 22 0.59 3.68 0.042 162. LP ( 1) O 24 /476. RY*( 10) S 22 0.85 7.55 0.073 162. LP ( 1) O 24 /761. BD*( 1) N 19 - S 22 1.29 1.05 0.034 162. LP ( 1) O 24 /763. BD*( 1) O 20 - S 22 1.25 1.13 0.034 163. LP ( 2) O 24 /467. RY*( 1) S 22 0.67 1.09 0.025 163. LP ( 2) O 24 /468. RY*( 2) S 22 2.81 1.12 0.051 163. LP ( 2) O 24 /469. RY*( 3) S 22 4.72 1.16 0.068 163. LP ( 2) O 24 /470. RY*( 4) S 22 3.08 1.06 0.053 163. LP ( 2) O 24 /471. RY*( 5) S 22 0.66 1.05 0.024 163. LP ( 2) O 24 /761. BD*( 1) N 19 - S 22 17.53 0.54 0.087 163. LP ( 2) O 24 /763. BD*( 1) O 20 - S 22 12.95 0.62 0.080 163. LP ( 2) O 24 /766. BD*( 1) S 22 - F 26 0.80 0.33 0.015 164. LP ( 3) O 24 /467. RY*( 1) S 22 3.28 1.08 0.055 164. LP ( 3) O 24 /469. RY*( 3) S 22 0.90 1.16 0.030 164. LP ( 3) O 24 /470. RY*( 4) S 22 5.76 1.05 0.073 164. LP ( 3) O 24 /471. RY*( 5) S 22 2.55 1.05 0.048 164. LP ( 3) O 24 /761. BD*( 1) N 19 - S 22 1.20 0.54 0.023 164. LP ( 3) O 24 /763. BD*( 1) O 20 - S 22 5.02 0.61 0.051 164. LP ( 3) O 24 /766. BD*( 1) S 22 - F 26 34.19 0.32 0.099 165. LP ( 1) O 25 /485. RY*( 2) S 23 0.54 1.62 0.027 165. LP ( 1) O 25 /489. RY*( 6) S 23 3.66 2.36 0.084 165. LP ( 1) O 25 /490. RY*( 7) S 23 3.74 2.47 0.087 165. LP ( 1) O 25 /492. RY*( 9) S 23 0.56 4.00 0.043 165. LP ( 1) O 25 /493. RY*( 10) S 23 0.64 6.65 0.059 165. LP ( 1) O 25 /762. BD*( 1) N 19 - S 23 1.22 1.03 0.033 165. LP ( 1) O 25 /764. BD*( 1) O 21 - S 23 1.36 1.13 0.036 166. LP ( 2) O 25 /484. RY*( 1) S 23 0.80 1.08 0.027 166. LP ( 2) O 25 /485. RY*( 2) S 23 3.27 1.11 0.055 166. LP ( 2) O 25 /486. RY*( 3) S 23 4.67 1.16 0.068 166. LP ( 2) O 25 /487. RY*( 4) S 23 3.03 1.05 0.052 166. LP ( 2) O 25 /488. RY*( 5) S 23 0.63 1.05 0.024 166. LP ( 2) O 25 /762. BD*( 1) N 19 - S 23 17.86 0.52 0.087 166. LP ( 2) O 25 /764. BD*( 1) O 21 - S 23 13.03 0.63 0.081 167. LP ( 3) O 25 /484. RY*( 1) S 23 3.35 1.08 0.056 167. LP ( 3) O 25 /486. RY*( 3) S 23 1.20 1.15 0.035 167. LP ( 3) O 25 /487. RY*( 4) S 23 6.52 1.05 0.077 167. LP ( 3) O 25 /488. RY*( 5) S 23 1.90 1.05 0.042 167. LP ( 3) O 25 /762. BD*( 1) N 19 - S 23 1.60 0.52 0.026 167. LP ( 3) O 25 /764. BD*( 1) O 21 - S 23 4.55 0.62 0.048 167. LP ( 3) O 25 /768. BD*( 1) S 23 - F 27 35.71 0.32 0.100 168. LP ( 1) F 26 /474. RY*( 8) S 22 3.79 2.67 0.090 169. LP ( 2) F 26 /470. RY*( 4) S 22 0.68 1.16 0.025 169. LP ( 2) F 26 /471. RY*( 5) S 22 2.00 1.15 0.043 169. LP ( 2) F 26 /761. BD*( 1) N 19 - S 22 2.90 0.64 0.040 169. LP ( 2) F 26 /765. BD*( 1) S 22 - O 24 4.65 0.70 0.053 170. LP ( 3) F 26 /469. RY*( 3) S 22 0.75 1.26 0.028 170. LP ( 3) F 26 /470. RY*( 4) S 22 1.51 1.16 0.037 170. LP ( 3) F 26 /471. RY*( 5) S 22 0.90 1.15 0.029 170. LP ( 3) F 26 /761. BD*( 1) N 19 - S 22 1.98 0.64 0.033 170. LP ( 3) F 26 /763. BD*( 1) O 20 - S 22 5.45 0.72 0.057 170. LP ( 3) F 26 /765. BD*( 1) S 22 - O 24 0.75 0.70 0.021 171. LP ( 1) F 27 /491. RY*( 8) S 23 3.59 2.68 0.088 172. LP ( 2) F 27 /487. RY*( 4) S 23 0.52 1.16 0.022 172. LP ( 2) F 27 /488. RY*( 5) S 23 2.10 1.16 0.044 172. LP ( 2) F 27 /762. BD*( 1) N 19 - S 23 3.35 0.63 0.043 172. LP ( 2) F 27 /767. BD*( 1) S 23 - O 25 4.11 0.71 0.050 173. LP ( 3) F 27 /486. RY*( 3) S 23 0.85 1.26 0.029 173. LP ( 3) F 27 /487. RY*( 4) S 23 1.50 1.16 0.037 173. LP ( 3) F 27 /488. RY*( 5) S 23 0.73 1.16 0.026 173. LP ( 3) F 27 /762. BD*( 1) N 19 - S 23 1.55 0.63 0.029 173. LP ( 3) F 27 /764. BD*( 1) O 21 - S 23 5.54 0.73 0.058 173. LP ( 3) F 27 /767. BD*( 1) S 23 - O 25 1.17 0.71 0.026 761. BD*( 1) N 19 - S 22 /468. RY*( 2) S 22 15.68 0.58 0.241 761. BD*( 1) N 19 - S 22 /469. RY*( 3) S 22 2.52 0.62 0.104 761. BD*( 1) N 19 - S 22 /471. RY*( 5) S 22 0.88 0.51 0.059 761. BD*( 1) N 19 - S 22 /763. BD*( 1) O 20 - S 22 1.19 0.08 0.022 761. BD*( 1) N 19 - S 22 /764. BD*( 1) O 21 - S 23 6.31 0.09 0.054 761. BD*( 1) N 19 - S 22 /765. BD*( 1) S 22 - O 24 10.63 0.06 0.054 761. BD*( 1) N 19 - S 22 /767. BD*( 1) S 23 - O 25 2.92 0.07 0.030 762. BD*( 1) N 19 - S 23 /429. RY*( 2) N 19 0.59 0.99 0.070 762. BD*( 1) N 19 - S 23 /469. RY*( 3) S 22 0.57 0.63 0.049 762. BD*( 1) N 19 - S 23 /485. RY*( 2) S 23 15.87 0.59 0.240 762. BD*( 1) N 19 - S 23 /486. RY*( 3) S 23 1.74 0.63 0.085 762. BD*( 1) N 19 - S 23 /488. RY*( 5) S 23 0.94 0.53 0.061 762. BD*( 1) N 19 - S 23 /761. BD*( 1) N 19 - S 22 78.83 0.01 0.060 762. BD*( 1) N 19 - S 23 /763. BD*( 1) O 20 - S 22 6.76 0.09 0.054 762. BD*( 1) N 19 - S 23 /764. BD*( 1) O 21 - S 23 0.84 0.10 0.021 762. BD*( 1) N 19 - S 23 /765. BD*( 1) S 22 - O 24 4.52 0.07 0.038 762. BD*( 1) N 19 - S 23 /767. BD*( 1) S 23 - O 25 7.49 0.08 0.052 763. BD*( 1) O 20 - S 22 /441. RY*( 1) O 20 0.77 1.04 0.097 763. BD*( 1) O 20 - S 22 /467. RY*( 1) S 22 6.64 0.47 0.154 763. BD*( 1) O 20 - S 22 /469. RY*( 3) S 22 17.49 0.55 0.287 763. BD*( 1) O 20 - S 22 /471. RY*( 5) S 22 0.85 0.43 0.061 763. BD*( 1) O 20 - S 22 /472. RY*( 6) S 22 0.82 1.26 0.107 763. BD*( 1) O 20 - S 22 /764. BD*( 1) O 21 - S 23 4.04 0.01 0.018 764. BD*( 1) O 21 - S 23 /454. RY*( 1) O 21 0.73 1.00 0.095 764. BD*( 1) O 21 - S 23 /484. RY*( 1) S 23 5.92 0.46 0.145 764. BD*( 1) O 21 - S 23 /486. RY*( 3) S 23 18.24 0.53 0.293 764. BD*( 1) O 21 - S 23 /488. RY*( 5) S 23 1.14 0.43 0.072 764. BD*( 1) O 21 - S 23 /489. RY*( 6) S 23 0.96 1.23 0.117 765. BD*( 1) S 22 - O 24 /467. RY*( 1) S 22 12.46 0.49 0.201 765. BD*( 1) S 22 - O 24 /468. RY*( 2) S 22 7.11 0.52 0.160 765. BD*( 1) S 22 - O 24 /469. RY*( 3) S 22 7.59 0.56 0.178 765. BD*( 1) S 22 - O 24 /471. RY*( 5) S 22 0.61 0.45 0.048 765. BD*( 1) S 22 - O 24 /472. RY*( 6) S 22 0.58 1.28 0.083 765. BD*( 1) S 22 - O 24 /501. RY*( 1) O 24 0.83 1.21 0.098 765. BD*( 1) S 22 - O 24 /763. BD*( 1) O 20 - S 22 34.89 0.02 0.058 766. BD*( 1) S 22 - F 26 /467. RY*( 1) S 22 17.40 0.76 0.208 766. BD*( 1) S 22 - F 26 /468. RY*( 2) S 22 3.41 0.79 0.095 766. BD*( 1) S 22 - F 26 /474. RY*( 8) S 22 0.89 1.50 0.072 766. BD*( 1) S 22 - F 26 /476. RY*( 10) S 22 1.03 6.71 0.164 766. BD*( 1) S 22 - F 26 /479. RY*( 13) S 22 0.63 4.26 0.102 766. BD*( 1) S 22 - F 26 /527. RY*( 1) F 26 0.53 1.86 0.062 766. BD*( 1) S 22 - F 26 /532. RY*( 6) F 26 0.51 4.34 0.093 766. BD*( 1) S 22 - F 26 /761. BD*( 1) N 19 - S 22 0.75 0.21 0.021 766. BD*( 1) S 22 - F 26 /763. BD*( 1) O 20 - S 22 0.71 0.29 0.025 766. BD*( 1) S 22 - F 26 /765. BD*( 1) S 22 - O 24 0.60 0.27 0.021 767. BD*( 1) S 23 - O 25 /484. RY*( 1) S 23 12.97 0.48 0.204 767. BD*( 1) S 23 - O 25 /485. RY*( 2) S 23 6.47 0.51 0.151 767. BD*( 1) S 23 - O 25 /486. RY*( 3) S 23 8.11 0.55 0.183 767. BD*( 1) S 23 - O 25 /488. RY*( 5) S 23 0.85 0.45 0.058 767. BD*( 1) S 23 - O 25 /490. RY*( 7) S 23 0.64 1.36 0.091 767. BD*( 1) S 23 - O 25 /514. RY*( 1) O 25 0.83 1.26 0.101 767. BD*( 1) S 23 - O 25 /764. BD*( 1) O 21 - S 23 29.30 0.02 0.061 768. BD*( 1) S 23 - F 27 /484. RY*( 1) S 23 17.17 0.76 0.206 768. BD*( 1) S 23 - F 27 /485. RY*( 2) S 23 3.51 0.79 0.096 768. BD*( 1) S 23 - F 27 /488. RY*( 5) S 23 0.56 0.73 0.039 768. BD*( 1) S 23 - F 27 /491. RY*( 8) S 23 0.89 1.52 0.072 768. BD*( 1) S 23 - F 27 /493. RY*( 10) S 23 1.11 5.82 0.158 768. BD*( 1) S 23 - F 27 /494. RY*( 11) S 23 0.58 2.28 0.071 768. BD*( 1) S 23 - F 27 /540. RY*( 1) F 27 0.50 1.87 0.060 768. BD*( 1) S 23 - F 27 /545. RY*( 6) F 27 0.60 4.03 0.097 768. BD*( 1) S 23 - F 27 /762. BD*( 1) N 19 - S 23 0.88 0.20 0.022 768. BD*( 1) S 23 - F 27 /764. BD*( 1) O 21 - S 23 0.83 0.30 0.027 768. BD*( 1) S 23 - F 27 /767. BD*( 1) S 23 - O 25 0.63 0.28 0.022 from unit 3 to unit 4 17. BD ( 1) N 19 - S 22 /174. LP*( 1)Na 28 0.40 1.19 0.020 17. BD ( 1) N 19 - S 22 /175. LP*( 2)Na 28 1.05 1.01 0.030 17. BD ( 1) N 19 - S 22 /177. LP*( 4)Na 28 0.60 0.97 0.022 18. BD ( 1) N 19 - S 23 /174. LP*( 1)Na 28 0.20 1.18 0.014 18. BD ( 1) N 19 - S 23 /175. LP*( 2)Na 28 1.89 1.00 0.039 18. BD ( 1) N 19 - S 23 /553. RY*( 1)Na 28 0.05 1.29 0.007 19. BD ( 1) O 20 - S 22 /174. LP*( 1)Na 28 0.25 1.34 0.017 19. BD ( 1) O 20 - S 22 /175. LP*( 2)Na 28 0.44 1.16 0.020 19. BD ( 1) O 20 - S 22 /177. LP*( 4)Na 28 0.32 1.11 0.017 20. BD ( 1) O 21 - S 23 /174. LP*( 1)Na 28 0.14 1.34 0.013 20. BD ( 1) O 21 - S 23 /175. LP*( 2)Na 28 0.72 1.16 0.026 21. BD ( 1) S 22 - O 24 /174. LP*( 1)Na 28 2.64 1.33 0.054 21. BD ( 1) S 22 - O 24 /175. LP*( 2)Na 28 1.55 1.15 0.038 21. BD ( 1) S 22 - O 24 /176. LP*( 3)Na 28 0.18 1.14 0.013 21. BD ( 1) S 22 - O 24 /177. LP*( 4)Na 28 2.86 1.10 0.051 21. BD ( 1) S 22 - O 24 /559. RY*( 7)Na 28 0.21 2.69 0.021 21. BD ( 1) S 22 - O 24 /562. RY*( 10)Na 28 0.09 2.04 0.012 21. BD ( 1) S 22 - O 24 /566. RY*( 14)Na 28 0.06 95.40 0.068 22. BD ( 1) S 22 - F 26 /174. LP*( 1)Na 28 0.21 1.16 0.014 22. BD ( 1) S 22 - F 26 /175. LP*( 2)Na 28 0.23 0.98 0.014 22. BD ( 1) S 22 - F 26 /177. LP*( 4)Na 28 0.22 0.93 0.013 23. BD ( 1) S 23 - O 25 /174. LP*( 1)Na 28 0.82 1.32 0.030 23. BD ( 1) S 23 - O 25 /175. LP*( 2)Na 28 5.17 1.15 0.070 23. BD ( 1) S 23 - O 25 /176. LP*( 3)Na 28 0.05 1.13 0.007 23. BD ( 1) S 23 - O 25 /177. LP*( 4)Na 28 0.80 1.10 0.027 23. BD ( 1) S 23 - O 25 /559. RY*( 7)Na 28 0.19 2.69 0.020 23. BD ( 1) S 23 - O 25 /563. RY*( 11)Na 28 0.06 2.03 0.010 24. BD ( 1) S 23 - F 27 /174. LP*( 1)Na 28 0.09 1.15 0.009 24. BD ( 1) S 23 - F 27 /175. LP*( 2)Na 28 0.68 0.97 0.023 81. CR ( 1) N 19 /174. LP*( 1)Na 28 0.07 14.53 0.029 81. CR ( 1) N 19 /175. LP*( 2)Na 28 0.30 14.35 0.060 84. CR ( 1) S 22 /174. LP*( 1)Na 28 0.12 88.16 0.095 84. CR ( 1) S 22 /175. LP*( 2)Na 28 0.15 87.98 0.105 84. CR ( 1) S 22 /177. LP*( 4)Na 28 0.14 87.94 0.099 85. CR ( 2) S 22 /174. LP*( 1)Na 28 1.11 9.55 0.094 85. CR ( 2) S 22 /175. LP*( 2)Na 28 1.25 9.37 0.098 85. CR ( 2) S 22 /177. LP*( 4)Na 28 1.09 9.33 0.091 89. CR ( 1) S 23 /175. LP*( 2)Na 28 0.35 87.98 0.160 90. CR ( 2) S 23 /174. LP*( 1)Na 28 0.42 9.55 0.058 90. CR ( 2) S 23 /175. LP*( 2)Na 28 2.94 9.37 0.151 90. CR ( 2) S 23 /176. LP*( 3)Na 28 0.07 9.36 0.023 90. CR ( 2) S 23 /177. LP*( 4)Na 28 0.09 9.32 0.027 92. CR ( 4) S 23 /175. LP*( 2)Na 28 0.10 6.25 0.023 94. CR ( 1) O 24 /174. LP*( 1)Na 28 1.86 19.23 0.173 94. CR ( 1) O 24 /175. LP*( 2)Na 28 0.71 19.05 0.106 94. CR ( 1) O 24 /176. LP*( 3)Na 28 0.17 19.04 0.052 94. CR ( 1) O 24 /177. LP*( 4)Na 28 1.42 19.01 0.149 95. CR ( 1) O 25 /174. LP*( 1)Na 28 0.65 19.23 0.103 95. CR ( 1) O 25 /175. LP*( 2)Na 28 2.87 19.05 0.213 95. CR ( 1) O 25 /177. LP*( 4)Na 28 0.70 19.01 0.104 97. CR ( 1) F 27 /175. LP*( 2)Na 28 0.07 24.62 0.037 154. LP ( 1) N 19 /174. LP*( 1)Na 28 0.29 0.77 0.013 154. LP ( 1) N 19 /175. LP*( 2)Na 28 0.46 0.60 0.015 155. LP ( 2) N 19 /175. LP*( 2)Na 28 0.16 0.42 0.008 155. LP ( 2) N 19 /176. LP*( 3)Na 28 0.13 0.41 0.007 156. LP ( 1) O 20 /174. LP*( 1)Na 28 0.08 1.16 0.009 156. LP ( 1) O 20 /175. LP*( 2)Na 28 0.07 0.98 0.007 156. LP ( 1) O 20 /177. LP*( 4)Na 28 0.06 0.94 0.007 159. LP ( 1) O 21 /175. LP*( 2)Na 28 0.13 0.97 0.010 162. LP ( 1) O 24 /174. LP*( 1)Na 28 14.03 1.16 0.115 162. LP ( 1) O 24 /175. LP*( 2)Na 28 2.50 0.98 0.044 162. LP ( 1) O 24 /176. LP*( 3)Na 28 1.41 0.97 0.033 162. LP ( 1) O 24 /177. LP*( 4)Na 28 6.83 0.93 0.071 162. LP ( 1) O 24 /553. RY*( 1)Na 28 0.30 1.27 0.018 162. LP ( 1) O 24 /554. RY*( 2)Na 28 0.05 1.08 0.007 162. LP ( 1) O 24 /556. RY*( 4)Na 28 0.11 1.17 0.010 162. LP ( 1) O 24 /558. RY*( 6)Na 28 0.23 2.03 0.019 162. LP ( 1) O 24 /559. RY*( 7)Na 28 0.48 2.52 0.031 162. LP ( 1) O 24 /560. RY*( 8)Na 28 0.23 2.29 0.021 162. LP ( 1) O 24 /561. RY*( 9)Na 28 0.07 2.16 0.011 162. LP ( 1) O 24 /565. RY*( 13)Na 28 0.31 2.36 0.025 162. LP ( 1) O 24 /566. RY*( 14)Na 28 0.50 95.24 0.198 163. LP ( 2) O 24 /174. LP*( 1)Na 28 0.68 0.65 0.019 163. LP ( 2) O 24 /175. LP*( 2)Na 28 0.84 0.47 0.018 164. LP ( 3) O 24 /174. LP*( 1)Na 28 0.57 0.64 0.018 164. LP ( 3) O 24 /176. LP*( 3)Na 28 0.74 0.45 0.017 164. LP ( 3) O 24 /177. LP*( 4)Na 28 0.20 0.42 0.009 164. LP ( 3) O 24 /553. RY*( 1)Na 28 0.16 0.76 0.010 164. LP ( 3) O 24 /554. RY*( 2)Na 28 0.05 0.57 0.005 164. LP ( 3) O 24 /563. RY*( 11)Na 28 0.06 1.35 0.009 165. LP ( 1) O 25 /174. LP*( 1)Na 28 5.98 1.15 0.075 165. LP ( 1) O 25 /175. LP*( 2)Na 28 13.15 0.97 0.102 165. LP ( 1) O 25 /176. LP*( 3)Na 28 0.07 0.96 0.007 165. LP ( 1) O 25 /177. LP*( 4)Na 28 5.77 0.93 0.065 165. LP ( 1) O 25 /553. RY*( 1)Na 28 0.24 1.26 0.016 165. LP ( 1) O 25 /556. RY*( 4)Na 28 0.29 1.16 0.017 165. LP ( 1) O 25 /558. RY*( 6)Na 28 0.14 2.02 0.015 165. LP ( 1) O 25 /559. RY*( 7)Na 28 0.32 2.51 0.026 165. LP ( 1) O 25 /560. RY*( 8)Na 28 0.08 2.29 0.012 165. LP ( 1) O 25 /563. RY*( 11)Na 28 0.06 1.86 0.009 165. LP ( 1) O 25 /565. RY*( 13)Na 28 0.35 2.36 0.026 165. LP ( 1) O 25 /566. RY*( 14)Na 28 0.41 95.23 0.178 166. LP ( 2) O 25 /174. LP*( 1)Na 28 0.96 0.64 0.023 166. LP ( 2) O 25 /175. LP*( 2)Na 28 0.33 0.46 0.011 166. LP ( 2) O 25 /177. LP*( 4)Na 28 0.20 0.42 0.008 166. LP ( 2) O 25 /553. RY*( 1)Na 28 0.08 0.76 0.007 167. LP ( 3) O 25 /174. LP*( 1)Na 28 0.08 0.64 0.006 167. LP ( 3) O 25 /176. LP*( 3)Na 28 1.63 0.45 0.025 168. LP ( 1) F 26 /174. LP*( 1)Na 28 0.07 1.49 0.009 168. LP ( 1) F 26 /175. LP*( 2)Na 28 0.09 1.31 0.010 171. LP ( 1) F 27 /175. LP*( 2)Na 28 0.36 1.31 0.020 172. LP ( 2) F 27 /175. LP*( 2)Na 28 0.05 0.57 0.005 173. LP ( 3) F 27 /175. LP*( 2)Na 28 0.20 0.57 0.010 173. LP ( 3) F 27 /176. LP*( 3)Na 28 0.06 0.56 0.005 761. BD*( 1) N 19 - S 22 /555. RY*( 3)Na 28 0.08 0.03 0.004 764. BD*( 1) O 21 - S 23 /174. LP*( 1)Na 28 0.07 0.02 0.003 764. BD*( 1) O 21 - S 23 /556. RY*( 4)Na 28 0.09 0.03 0.005 765. BD*( 1) S 22 - O 24 /174. LP*( 1)Na 28 6.17 0.05 0.043 765. BD*( 1) S 22 - O 24 /553. RY*( 1)Na 28 0.07 0.16 0.011 765. BD*( 1) S 22 - O 24 /556. RY*( 4)Na 28 0.31 0.06 0.013 765. BD*( 1) S 22 - O 24 /560. RY*( 8)Na 28 0.07 1.18 0.028 765. BD*( 1) S 22 - O 24 /562. RY*( 10)Na 28 0.06 0.76 0.020 766. BD*( 1) S 22 - F 26 /176. LP*( 3)Na 28 0.07 0.13 0.006 766. BD*( 1) S 22 - F 26 /553. RY*( 1)Na 28 0.09 0.43 0.013 767. BD*( 1) S 23 - O 25 /174. LP*( 1)Na 28 3.59 0.04 0.030 767. BD*( 1) S 23 - O 25 /553. RY*( 1)Na 28 0.08 0.15 0.011 767. BD*( 1) S 23 - O 25 /556. RY*( 4)Na 28 0.35 0.05 0.013 767. BD*( 1) S 23 - O 25 /557. RY*( 5)Na 28 0.12 0.74 0.029 767. BD*( 1) S 23 - O 25 /561. RY*( 9)Na 28 0.07 1.05 0.028 768. BD*( 1) S 23 - F 27 /175. LP*( 2)Na 28 0.13 0.14 0.008 768. BD*( 1) S 23 - F 27 /553. RY*( 1)Na 28 0.06 0.43 0.010 768. BD*( 1) S 23 - F 27 /555. RY*( 3)Na 28 0.06 0.24 0.007 from unit 3 to unit 5 19. BD ( 1) O 20 - S 22 /617. RY*( 3) C 34 0.08 1.79 0.011 19. BD ( 1) O 20 - S 22 /634. RY*( 2) H 36 0.07 3.17 0.013 156. LP ( 1) O 20 /770. BD*( 1) P 29 - C 34 0.17 1.02 0.012 156. LP ( 1) O 20 /777. BD*( 1) C 34 - H 36 0.16 1.22 0.013 157. LP ( 2) O 20 /638. RY*( 1) H 37 0.07 0.87 0.007 157. LP ( 2) O 20 /770. BD*( 1) P 29 - C 34 0.37 0.49 0.013 157. LP ( 2) O 20 /777. BD*( 1) C 34 - H 36 0.08 0.69 0.007 158. LP ( 3) O 20 /770. BD*( 1) P 29 - C 34 0.17 0.49 0.009 158. LP ( 3) O 20 /777. BD*( 1) C 34 - H 36 0.23 0.69 0.012 162. LP ( 1) O 24 /628. RY*( 1) H 35 0.08 1.68 0.011 162. LP ( 1) O 24 /629. RY*( 2) H 35 0.08 3.34 0.015 162. LP ( 1) O 24 /770. BD*( 1) P 29 - C 34 0.06 1.02 0.007 163. LP ( 2) O 24 /638. RY*( 1) H 37 0.06 0.89 0.007 163. LP ( 2) O 24 /770. BD*( 1) P 29 - C 34 0.26 0.51 0.011 164. LP ( 3) O 24 /629. RY*( 2) H 35 0.07 2.83 0.013 164. LP ( 3) O 24 /770. BD*( 1) P 29 - C 34 0.17 0.51 0.009 164. LP ( 3) O 24 /776. BD*( 1) C 34 - H 35 0.13 0.73 0.009 165. LP ( 1) O 25 /628. RY*( 1) H 35 0.09 1.67 0.011 763. BD*( 1) O 20 - S 22 /633. RY*( 1) H 36 0.14 0.40 0.025 763. BD*( 1) O 20 - S 22 /777. BD*( 1) C 34 - H 36 0.16 0.09 0.013 from unit 4 to unit 1 99. CR ( 2)Na 28 /749. BD*( 1) S 4 - O 6 0.13 2.54 0.017 99. CR ( 2)Na 28 /751. BD*( 1) S 5 - O 7 0.22 2.56 0.022 100. CR ( 3)Na 28 /749. BD*( 1) S 4 - O 6 0.05 1.35 0.008 100. CR ( 3)Na 28 /751. BD*( 1) S 5 - O 7 0.15 1.37 0.013 101. CR ( 4)Na 28 /749. BD*( 1) S 4 - O 6 0.09 1.35 0.010 101. CR ( 4)Na 28 /751. BD*( 1) S 5 - O 7 0.10 1.37 0.011 from unit 4 to unit 2 99. CR ( 2)Na 28 /757. BD*( 1) S 13 - O 15 0.11 2.55 0.016 99. CR ( 2)Na 28 /759. BD*( 1) S 14 - O 16 0.12 2.55 0.016 100. CR ( 3)Na 28 /757. BD*( 1) S 13 - O 15 0.06 1.36 0.008 101. CR ( 4)Na 28 /757. BD*( 1) S 13 - O 15 0.08 1.36 0.010 102. CR ( 5)Na 28 /759. BD*( 1) S 14 - O 16 0.09 1.36 0.010 from unit 4 to unit 3 99. CR ( 2)Na 28 /765. BD*( 1) S 22 - O 24 0.18 2.56 0.020 99. CR ( 2)Na 28 /767. BD*( 1) S 23 - O 25 0.23 2.57 0.022 100. CR ( 3)Na 28 /767. BD*( 1) S 23 - O 25 0.09 1.38 0.011 101. CR ( 4)Na 28 /767. BD*( 1) S 23 - O 25 0.15 1.38 0.013 102. CR ( 5)Na 28 /765. BD*( 1) S 22 - O 24 0.19 1.37 0.015 within unit 4 None above threshold from unit 4 to unit 5 99. CR ( 2)Na 28 /628. RY*( 1) H 35 0.06 3.12 0.012 from unit 5 to unit 1 31. BD ( 1) C 30 - H 33 /224. RY*( 8) S 4 0.05 2.09 0.009 from unit 5 to unit 2 32. BD ( 1) C 34 - H 35 /758. BD*( 1) S 13 - F 17 0.13 0.54 0.008 39. BD ( 1) C 42 - H 44 /754. BD*( 1) N 10 - S 14 0.11 0.73 0.008 46. BD ( 1) C 48 - H 51 /317. RY*( 2) O 11 0.06 1.61 0.009 from unit 5 to unit 3 None above threshold from unit 5 to unit 4 32. BD ( 1) C 34 - H 35 /174. LP*( 1)Na 28 0.10 0.88 0.009 32. BD ( 1) C 34 - H 35 /175. LP*( 2)Na 28 0.06 0.70 0.006 32. BD ( 1) C 34 - H 35 /176. LP*( 3)Na 28 0.08 0.69 0.007 32. BD ( 1) C 34 - H 35 /177. LP*( 4)Na 28 0.57 0.66 0.017 within unit 5 25. BD ( 1) P 29 - C 30 /770. BD*( 1) P 29 - C 34 0.83 0.85 0.024 25. BD ( 1) P 29 - C 30 /771. BD*( 1) P 29 - C 38 1.04 0.82 0.026 25. BD ( 1) P 29 - C 30 /772. BD*( 1) P 29 - C 42 0.89 0.83 0.024 25. BD ( 1) P 29 - C 30 /777. BD*( 1) C 34 - H 36 0.96 1.05 0.028 25. BD ( 1) P 29 - C 30 /779. BD*( 1) C 38 - H 39 1.11 1.00 0.030 25. BD ( 1) P 29 - C 30 /784. BD*( 1) C 42 - C 45 1.33 0.99 0.032 26. BD ( 1) P 29 - C 34 /769. BD*( 1) P 29 - C 30 0.85 0.84 0.024 26. BD ( 1) P 29 - C 34 /771. BD*( 1) P 29 - C 38 1.03 0.82 0.026 26. BD ( 1) P 29 - C 34 /772. BD*( 1) P 29 - C 42 0.90 0.83 0.025 26. BD ( 1) P 29 - C 34 /773. BD*( 1) C 30 - H 31 0.91 1.00 0.027 26. BD ( 1) P 29 - C 34 /780. BD*( 1) C 38 - H 40 1.16 0.99 0.030 26. BD ( 1) P 29 - C 34 /782. BD*( 1) C 42 - H 43 1.03 1.01 0.029 27. BD ( 1) P 29 - C 38 /672. RY*( 2) C 42 0.51 1.57 0.025 27. BD ( 1) P 29 - C 38 /769. BD*( 1) P 29 - C 30 0.96 0.83 0.025 27. BD ( 1) P 29 - C 38 /770. BD*( 1) P 29 - C 34 0.91 0.85 0.025 27. BD ( 1) P 29 - C 38 /772. BD*( 1) P 29 - C 42 0.97 0.83 0.026 27. BD ( 1) P 29 - C 38 /774. BD*( 1) C 30 - H 32 1.02 1.06 0.029 27. BD ( 1) P 29 - C 38 /776. BD*( 1) C 34 - H 35 0.97 1.07 0.029 27. BD ( 1) P 29 - C 38 /783. BD*( 1) C 42 - H 44 0.95 1.05 0.028 28. BD ( 1) P 29 - C 42 /695. RY*( 2) C 45 0.84 1.43 0.031 28. BD ( 1) P 29 - C 42 /769. BD*( 1) P 29 - C 30 0.97 0.82 0.025 28. BD ( 1) P 29 - C 42 /770. BD*( 1) P 29 - C 34 0.87 0.84 0.024 28. BD ( 1) P 29 - C 42 /771. BD*( 1) P 29 - C 38 1.09 0.81 0.027 28. BD ( 1) P 29 - C 42 /775. BD*( 1) C 30 - H 33 0.92 1.02 0.027 28. BD ( 1) P 29 - C 42 /778. BD*( 1) C 34 - H 37 0.88 1.03 0.027 28. BD ( 1) P 29 - C 42 /781. BD*( 1) C 38 - H 41 0.94 0.99 0.027 28. BD ( 1) P 29 - C 42 /787. BD*( 1) C 45 - C 48 2.26 1.00 0.043 29. BD ( 1) C 30 - H 31 /770. BD*( 1) P 29 - C 34 2.64 0.76 0.040 30. BD ( 1) C 30 - H 32 /771. BD*( 1) P 29 - C 38 2.19 0.72 0.036 30. BD ( 1) C 30 - H 32 /773. BD*( 1) C 30 - H 31 0.53 0.91 0.020 30. BD ( 1) C 30 - H 32 /775. BD*( 1) C 30 - H 33 0.62 0.94 0.022 31. BD ( 1) C 30 - H 33 /772. BD*( 1) P 29 - C 42 2.05 0.74 0.035 31. BD ( 1) C 30 - H 33 /774. BD*( 1) C 30 - H 32 0.60 0.97 0.022 32. BD ( 1) C 34 - H 35 /573. RY*( 4) P 29 0.55 1.49 0.026 32. BD ( 1) C 34 - H 35 /771. BD*( 1) P 29 - C 38 2.09 0.71 0.035 32. BD ( 1) C 34 - H 35 /777. BD*( 1) C 34 - H 36 0.68 0.94 0.023 32. BD ( 1) C 34 - H 35 /778. BD*( 1) C 34 - H 37 0.67 0.94 0.023 33. BD ( 1) C 34 - H 36 /572. RY*( 3) P 29 0.56 1.95 0.029 33. BD ( 1) C 34 - H 36 /769. BD*( 1) P 29 - C 30 2.63 0.73 0.039 33. BD ( 1) C 34 - H 36 /776. BD*( 1) C 34 - H 35 0.62 0.96 0.022 33. BD ( 1) C 34 - H 36 /778. BD*( 1) C 34 - H 37 0.50 0.94 0.019 34. BD ( 1) C 34 - H 37 /771. BD*( 1) P 29 - C 38 0.63 0.71 0.019 34. BD ( 1) C 34 - H 37 /772. BD*( 1) P 29 - C 42 2.51 0.72 0.038 34. BD ( 1) C 34 - H 37 /776. BD*( 1) C 34 - H 35 0.70 0.96 0.023 35. BD ( 1) C 38 - H 39 /574. RY*( 5) P 29 0.53 1.66 0.026 35. BD ( 1) C 38 - H 39 /769. BD*( 1) P 29 - C 30 1.83 0.76 0.034 36. BD ( 1) C 38 - H 40 /770. BD*( 1) P 29 - C 34 1.66 0.78 0.032 37. BD ( 1) C 38 - H 41 /574. RY*( 5) P 29 0.61 1.66 0.028 37. BD ( 1) C 38 - H 41 /772. BD*( 1) P 29 - C 42 2.00 0.76 0.035 38. BD ( 1) C 42 - H 43 /694. RY*( 1) C 45 0.66 1.29 0.026 38. BD ( 1) C 42 - H 43 /770. BD*( 1) P 29 - C 34 2.30 0.75 0.037 38. BD ( 1) C 42 - H 43 /785. BD*( 1) C 45 - H 46 2.43 0.96 0.043 39. BD ( 1) C 42 - H 44 /574. RY*( 5) P 29 0.65 1.63 0.029 39. BD ( 1) C 42 - H 44 /694. RY*( 1) C 45 0.80 1.28 0.029 39. BD ( 1) C 42 - H 44 /771. BD*( 1) P 29 - C 38 2.32 0.71 0.036 39. BD ( 1) C 42 - H 44 /784. BD*( 1) C 42 - C 45 0.63 0.88 0.021 39. BD ( 1) C 42 - H 44 /786. BD*( 1) C 45 - H 47 2.65 0.92 0.044 40. BD ( 1) C 42 - C 45 /717. RY*( 1) C 48 1.17 1.36 0.036 40. BD ( 1) C 42 - C 45 /769. BD*( 1) P 29 - C 30 0.84 0.84 0.024 40. BD ( 1) C 42 - C 45 /782. BD*( 1) C 42 - H 43 0.76 1.01 0.025 40. BD ( 1) C 42 - C 45 /783. BD*( 1) C 42 - H 44 1.00 1.06 0.029 40. BD ( 1) C 42 - C 45 /787. BD*( 1) C 45 - C 48 0.69 1.01 0.024 40. BD ( 1) C 42 - C 45 /789. BD*( 1) C 48 - H 50 1.42 1.04 0.034 41. BD ( 1) C 45 - H 46 /782. BD*( 1) C 42 - H 43 3.16 0.87 0.047 41. BD ( 1) C 45 - H 46 /788. BD*( 1) C 48 - H 49 2.78 0.89 0.045 42. BD ( 1) C 45 - H 47 /783. BD*( 1) C 42 - H 44 2.83 0.93 0.046 42. BD ( 1) C 45 - H 47 /790. BD*( 1) C 48 - H 51 2.38 0.92 0.042 43. BD ( 1) C 45 - C 48 /671. RY*( 1) C 42 1.37 1.41 0.039 43. BD ( 1) C 45 - C 48 /772. BD*( 1) P 29 - C 42 3.28 0.82 0.046 43. BD ( 1) C 45 - C 48 /784. BD*( 1) C 42 - C 45 1.08 0.97 0.029 43. BD ( 1) C 45 - C 48 /785. BD*( 1) C 45 - H 46 0.71 1.04 0.024 43. BD ( 1) C 45 - C 48 /786. BD*( 1) C 45 - H 47 0.57 1.01 0.021 43. BD ( 1) C 45 - C 48 /789. BD*( 1) C 48 - H 50 0.52 1.02 0.021 44. BD ( 1) C 48 - H 49 /785. BD*( 1) C 45 - H 46 2.45 0.93 0.043 45. BD ( 1) C 48 - H 50 /784. BD*( 1) C 42 - C 45 3.46 0.86 0.049 46. BD ( 1) C 48 - H 51 /694. RY*( 1) C 45 0.58 1.26 0.024 46. BD ( 1) C 48 - H 51 /786. BD*( 1) C 45 - H 47 2.92 0.89 0.046 104. CR ( 2) P 29 /615. RY*( 1) C 34 0.72 8.25 0.069 104. CR ( 2) P 29 /671. RY*( 1) C 42 0.60 8.11 0.062 108. CR ( 1) C 30 /605. RY*( 1) H 32 1.09 11.01 0.098 108. CR ( 1) C 30 /610. RY*( 1) H 33 0.76 10.87 0.081 109. CR ( 1) C 34 /628. RY*( 1) H 35 0.62 10.92 0.073 109. CR ( 1) C 34 /633. RY*( 1) H 36 0.61 10.77 0.073 109. CR ( 1) C 34 /638. RY*( 1) H 37 0.54 10.64 0.067 109. CR ( 1) C 34 /639. RY*( 2) H 37 0.51 12.19 0.071 110. CR ( 1) C 38 /656. RY*( 1) H 39 0.54 10.79 0.068 110. CR ( 1) C 38 /662. RY*( 2) H 40 0.61 12.06 0.076 110. CR ( 1) C 38 /666. RY*( 1) H 41 0.57 10.80 0.070 111. CR ( 1) C 42 /685. RY*( 2) H 43 0.50 12.24 0.070 111. CR ( 1) C 42 /689. RY*( 1) H 44 0.93 11.03 0.090 111. CR ( 1) C 42 /696. RY*( 3) C 45 0.53 11.18 0.069 111. CR ( 1) C 42 /697. RY*( 4) C 45 0.56 11.60 0.072 112. CR ( 1) C 45 /674. RY*( 4) C 42 0.73 10.80 0.079 112. CR ( 1) C 45 /707. RY*( 1) H 46 0.54 10.90 0.069 112. CR ( 1) C 45 /719. RY*( 3) C 48 0.89 10.90 0.088 113. CR ( 1) C 48 /696. RY*( 3) C 45 0.53 11.14 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2NO4S2) 1. BD ( 1) N 1 - S 4 1.97323 -0.80147 750(g),747(g),749(g),239(v) 218(g),748(v),176(r),175(r) 745(g),192(v),177(r),174(r) 2. BD ( 1) N 1 - S 5 1.96773 -0.76713 752(g),748(g),751(g),176(r) 747(v),222(v),235(g),746(g) 205(v),175(r),174(r) 3. BD ( 1) O 2 - S 4 1.98413 -0.93797 750(g),746(v),749(g),219(g) 175(r),176(r),174(r),177(r) 610(r),616(r),611(r) 4. BD ( 1) O 3 - S 5 1.98532 -0.93866 752(g),745(v),751(g),236(g) 176(r),175(r),174(r) 5. BD ( 1) S 4 - O 6 1.98398 -0.93246 750(g),175(r),174(r),177(r) 745(g),747(g),176(r),560(r) 367(r),350(r) 6. BD ( 1) S 4 - F 8 1.98102 -0.75621 750(g),747(g),749(g),745(g) 217(g),174(r),177(r),176(r) 175(r) 7. BD ( 1) S 5 - O 7 1.98444 -0.92606 752(g),176(r),746(g),748(g) 174(r),177(r),175(r),556(r) 564(r),560(r),561(r) 8. BD ( 1) S 5 - F 9 1.98064 -0.75222 752(g),751(g),748(g),746(g) 234(g),176(r),174(r) 47. CR ( 1) N 1 1.99942 -14.13520 218(v),235(v),176(r),174(r) 175(r) 48. CR ( 1) O 2 1.99979 -18.83050 219(v),222(v),223(v),745(v) 49. CR ( 1) O 3 1.99978 -18.80989 236(v),239(v),751(v) 50. CR ( 1) S 4 2.00000 -87.76619 750(g),175(r),174(r),177(r) 176(r) 51. CR ( 2) S 4 1.99879 -9.15066 750(g),746(v),175(r),179(v) 749(g),747(g),174(r),176(r) 177(r) 52. CR ( 3) S 4 1.99983 -6.04010 53. CR ( 4) S 4 1.99982 -6.04444 750(g) 54. CR ( 5) S 4 1.99982 -6.04026 55. CR ( 1) S 5 2.00000 -87.76056 752(g),176(r) 56. CR ( 2) S 5 1.99881 -9.14470 752(g),176(r),745(v),179(v) 751(g),748(g),174(r),175(r) 57. CR ( 3) S 5 1.99986 -6.03142 58. CR ( 4) S 5 1.99982 -6.03560 752(g),176(r) 59. CR ( 5) S 5 1.99979 -6.03448 752(g) 60. CR ( 1) O 6 1.99978 -18.83480 175(r),174(r),218(v),219(v) 222(v),177(r),217(v),176(r) 61. CR ( 1) O 7 1.99978 -18.82685 176(r),236(v),239(v),235(v) 234(v),240(v),174(r),748(v) 177(r),175(r) 62. CR ( 1) F 8 1.99996 -24.40491 224(v) 63. CR ( 1) F 9 1.99996 -24.39974 241(v) 114. LP ( 1) N 1 1.88363 -0.37776 749(v),751(v),747(v),748(v) 219(v),236(v),220(v),237(v) 218(v),223(v),240(v),752(v) 235(v),176(r),174(r),175(r) 177(r) 115. LP ( 2) N 1 1.72307 -0.19770 750(v),752(v),221(v),238(v) 751(v),749(v),217(v),747(v) 234(v),176(r),177(r),174(r) 116. LP ( 1) O 2 1.98116 -0.76483 222(v),223(v),749(v),745(v) 229(v),219(v),775(r),778(r) 772(r),777(r),175(r) 117. LP ( 2) O 2 1.82414 -0.23948 749(v),745(v),218(v),221(v) 217(v),746(r),220(v),775(r) 777(r),773(r),772(r),778(r) 612(r) 118. LP ( 3) O 2 1.77823 -0.23966 750(v),220(v),217(v),749(v) 745(v),221(v),778(r),775(r) 777(r),639(r) 119. LP ( 1) O 3 1.98149 -0.75193 239(v),751(v),246(v),746(v) 240(v),236(v),176(r) 120. LP ( 2) O 3 1.80277 -0.22075 751(v),746(v),235(v),234(v) 238(v),745(r),237(v),236(v) 121. LP ( 3) O 3 1.74773 -0.22168 752(v),237(v),234(v),746(v) 751(v),235(v),238(v) 122. LP ( 1) O 6 1.94997 -0.75885 175(r),174(r),222(v),223(v) 177(r),745(v),747(v),226(v) 218(v),225(v),566(r),560(r) 176(r),559(r),565(r),776(r) 553(r),628(r),558(r),760(r) 554(r),556(r),629(r),517(r) 123. LP ( 2) O 6 1.83214 -0.25066 745(v),747(v),219(v),218(v) 220(v),750(v),176(r),174(r) 776(r),175(r),773(r),777(r) 774(r),628(r),579(r) 124. LP ( 3) O 6 1.78836 -0.24582 750(v),220(v),747(v),217(v) 221(v),745(v),219(v),174(r) 177(r),776(r),628(r),777(r) 765(r),175(r),553(r) 125. LP ( 1) O 7 1.94580 -0.74912 176(r),174(r),177(r),239(v) 240(v),748(v),746(v),243(v) 242(v),235(v),175(r),566(r) 565(r),556(r),559(r),560(r) 553(r),379(r),628(r),561(r) 554(r),564(r),558(r) 126. LP ( 2) O 7 1.82487 -0.23931 746(v),748(v),236(v),235(v) 237(v),234(v),174(r),238(v) 175(r),176(r),177(r),562(r) 127. LP ( 3) O 7 1.78066 -0.23442 752(v),237(v),748(v),234(v) 238(v),746(v),236(v),175(r) 176(r),174(r),177(r) 128. LP ( 1) F 8 1.99470 -1.09095 224(v),175(r) 129. LP ( 2) F 8 1.96649 -0.35042 749(v),745(v),221(v),220(v) 130. LP ( 3) F 8 1.96419 -0.35142 747(v),745(v),221(v),220(v) 775(r),175(r) 131. LP ( 1) F 9 1.99457 -1.08593 241(v),176(r),175(r) 132. LP ( 2) F 9 1.96648 -0.34538 751(v),746(v),238(v),237(v) 133. LP ( 3) F 9 1.96368 -0.34579 748(v),746(v),237(v),238(v) 751(v),236(v),175(r),176(r) 178. RY*( 1) N 1 0.00262 1.63331 179. RY*( 2) N 1 0.00216 1.27617 180. RY*( 3) N 1 0.00151 0.91681 181. RY*( 4) N 1 0.00113 0.99561 182. RY*( 5) N 1 0.00045 2.62903 183. RY*( 6) N 1 0.00031 2.25229 184. RY*( 7) N 1 0.00026 2.62733 185. RY*( 8) N 1 0.00014 2.51383 186. RY*( 9) N 1 0.00009 3.55861 187. RY*( 10) N 1 0.00008 3.05752 188. RY*( 11) N 1 0.00002 3.43574 189. RY*( 12) N 1 0.00001 3.55633 190. RY*( 13) N 1 0.00000 35.04896 191. RY*( 1) O 2 0.00136 1.46569 192. RY*( 2) O 2 0.00095 1.08561 193. RY*( 3) O 2 0.00060 1.23170 194. RY*( 4) O 2 0.00010 1.48422 195. RY*( 5) O 2 0.00006 3.37018 196. RY*( 6) O 2 0.00002 3.71588 197. RY*( 7) O 2 0.00003 3.60353 198. RY*( 8) O 2 0.00003 3.07875 199. RY*( 9) O 2 0.00001 3.37758 200. RY*( 10) O 2 0.00000 3.71166 201. RY*( 11) O 2 0.00001 4.78609 202. RY*( 12) O 2 0.00001 4.57401 203. RY*( 13) O 2 0.00000 49.70416 204. RY*( 1) O 3 0.00148 1.40150 205. RY*( 2) O 3 0.00110 1.04997 206. RY*( 3) O 3 0.00067 1.16530 207. RY*( 4) O 3 0.00007 1.70815 208. RY*( 5) O 3 0.00005 3.54590 209. RY*( 6) O 3 0.00002 4.79741 210. RY*( 7) O 3 0.00002 3.74486 211. RY*( 8) O 3 0.00002 3.03623 212. RY*( 9) O 3 0.00000 3.57152 213. RY*( 10) O 3 0.00001 3.25759 214. RY*( 11) O 3 0.00001 4.81783 215. RY*( 12) O 3 0.00001 3.11766 216. RY*( 13) O 3 0.00000 49.73026 217. RY*( 1) S 4 0.07446 0.83038 218. RY*( 2) S 4 0.06223 0.87974 219. RY*( 3) S 4 0.05107 0.92302 220. RY*( 4) S 4 0.03333 0.80114 221. RY*( 5) S 4 0.02521 0.81523 222. RY*( 6) S 4 0.00839 1.64476 223. RY*( 7) S 4 0.00425 1.78306 224. RY*( 8) S 4 0.00279 1.61646 225. RY*( 9) S 4 0.00096 2.85463 226. RY*( 10) S 4 0.00039 6.46843 227. RY*( 11) S 4 0.00028 1.35353 228. RY*( 12) S 4 0.00022 2.96911 229. RY*( 13) S 4 0.00015 4.93277 230. RY*( 14) S 4 0.00000 181.63791 231. RY*( 15) S 4 0.00000 16.80786 232. RY*( 16) S 4 0.00000 16.71253 233. RY*( 17) S 4 0.00000 16.83127 234. RY*( 1) S 5 0.07754 0.84759 235. RY*( 2) S 5 0.06857 0.86567 236. RY*( 3) S 5 0.05114 0.91642 237. RY*( 4) S 5 0.03605 0.81308 238. RY*( 5) S 5 0.02119 0.81118 239. RY*( 6) S 5 0.00846 1.62053 240. RY*( 7) S 5 0.00431 1.75334 241. RY*( 8) S 5 0.00268 1.59483 242. RY*( 9) S 5 0.00083 3.47017 243. RY*( 10) S 5 0.00037 5.66608 244. RY*( 11) S 5 0.00018 2.38843 245. RY*( 12) S 5 0.00014 1.55264 246. RY*( 13) S 5 0.00006 5.30681 247. RY*( 14) S 5 0.00000 181.68000 248. RY*( 15) S 5 0.00000 16.51136 249. RY*( 16) S 5 0.00000 16.73177 250. RY*( 17) S 5 0.00000 16.80204 251. RY*( 1) O 6 0.00157 1.50348 252. RY*( 2) O 6 0.00081 1.22870 253. RY*( 3) O 6 0.00067 1.22029 254. RY*( 4) O 6 0.00040 1.70208 255. RY*( 5) O 6 0.00006 3.37370 256. RY*( 6) O 6 0.00005 3.29945 257. RY*( 7) O 6 0.00002 3.49886 258. RY*( 8) O 6 0.00003 3.68158 259. RY*( 9) O 6 0.00002 4.65967 260. RY*( 10) O 6 0.00001 4.44612 261. RY*( 11) O 6 0.00002 3.43335 262. RY*( 12) O 6 0.00000 49.70942 263. RY*( 13) O 6 0.00001 3.97121 264. RY*( 1) O 7 0.00135 1.63028 265. RY*( 2) O 7 0.00071 1.19089 266. RY*( 3) O 7 0.00069 1.20781 267. RY*( 4) O 7 0.00020 1.44312 268. RY*( 5) O 7 0.00006 3.57636 269. RY*( 6) O 7 0.00004 3.37417 270. RY*( 7) O 7 0.00002 3.71061 271. RY*( 8) O 7 0.00002 3.67403 272. RY*( 9) O 7 0.00002 3.69781 273. RY*( 10) O 7 0.00001 4.24050 274. RY*( 11) O 7 0.00000 3.84230 275. RY*( 12) O 7 0.00001 4.22326 276. RY*( 13) O 7 0.00000 49.68515 277. RY*( 1) F 8 0.00139 1.94595 278. RY*( 2) F 8 0.00024 1.47137 279. RY*( 3) F 8 0.00016 1.73024 280. RY*( 4) F 8 0.00005 3.17375 281. RY*( 5) F 8 0.00004 3.70348 282. RY*( 6) F 8 0.00002 4.32429 283. RY*( 7) F 8 0.00002 2.77199 284. RY*( 8) F 8 0.00001 5.91900 285. RY*( 9) F 8 0.00001 3.92043 286. RY*( 10) F 8 0.00000 3.82938 287. RY*( 11) F 8 0.00001 5.73119 288. RY*( 12) F 8 0.00000 66.68932 289. RY*( 13) F 8 0.00000 5.45695 290. RY*( 1) F 9 0.00149 1.95845 291. RY*( 2) F 9 0.00024 1.42934 292. RY*( 3) F 9 0.00016 1.66661 293. RY*( 4) F 9 0.00005 3.22366 294. RY*( 5) F 9 0.00004 3.63845 295. RY*( 6) F 9 0.00002 3.26451 296. RY*( 7) F 9 0.00002 4.06200 297. RY*( 8) F 9 0.00001 5.81633 298. RY*( 9) F 9 0.00000 66.67644 299. RY*( 10) F 9 0.00001 3.91834 300. RY*( 11) F 9 0.00000 5.16919 301. RY*( 12) F 9 0.00001 3.91713 302. RY*( 13) F 9 0.00001 5.85223 745. BD*( 1) N 1 - S 4 0.17578 0.29768 746(g),218(g),749(g),748(v) 219(g),751(v),221(g),747(g) 176(r),588(r) 746. BD*( 1) N 1 - S 5 0.19674 0.27310 745(g),235(g),747(v),751(g) 749(v),236(g),238(g),179(g) 175(r),176(r) 747. BD*( 1) O 2 - S 4 0.13750 0.35653 749(g),219(g),217(g),746(v) 748(r),221(g),191(g),745(g) 222(g),751(r),554(r),778(r) 775(r) 748. BD*( 1) O 3 - S 5 0.12851 0.38719 751(g),236(g),234(g),745(v) 238(g),747(r),239(g),204(g) 556(r),555(r) 749. BD*( 1) S 4 - O 6 0.16467 0.34906 747(g),217(g),745(g),218(g) 219(g),174(r),746(v),175(r) 251(g),222(g),554(r),555(r) 759(r),557(r),177(r),776(r) 750. BD*( 1) S 4 - F 8 0.41489 0.07299 217(g),218(g),226(g),224(g) 229(g),745(g),228(g),282(g) 277(g),554(r),175(r) 751. BD*( 1) S 5 - O 7 0.16044 0.36467 748(g),234(g),236(g),235(g) 746(g),174(r),745(v),176(r) 264(g),238(g),765(r),747(r) 240(g),177(r),555(r),554(r) 558(r),553(r),767(r),564(r) 752. BD*( 1) S 5 - F 9 0.40958 0.08480 234(g),235(g),243(g),241(g) 748(g),244(g),238(g),746(g) 246(g),290(g),555(r),554(r) 176(r) ------------------------------- Total Lewis 87.52963 ( 97.3859%) Valence non-Lewis 1.78811 ( 1.9895%) Rydberg non-Lewis 0.56144 ( 0.6247%) ------------------------------- Total unit 1 89.87918 (100.0000%) Charge unit 1 -0.87918 Molecular unit 2 (F2NO4S2) 9. BD ( 1) N 10 - S 13 1.97083 -0.78727 758(g),755(g),757(g),176(r) 343(g),756(v),364(v),753(g) 317(v),628(r),174(r),177(r) 175(r),566(r),565(r),553(r) 10. BD ( 1) N 10 - S 14 1.97087 -0.78591 760(g),756(g),759(g),175(r) 755(v),360(g),176(r),347(v) 754(g),330(v),689(r),174(r) 605(r),690(r),606(r) 11. BD ( 1) O 11 - S 13 1.98471 -0.95178 758(g),754(v),757(g),344(g) 176(r),174(r),694(r),708(r) 689(r),707(r) 12. BD ( 1) O 12 - S 14 1.98460 -0.94791 760(g),753(v),759(g),361(g) 175(r),176(r),174(r) 13. BD ( 1) S 13 - O 15 1.98448 -0.94582 758(g),176(r),174(r),753(g) 755(g),177(r),558(r),628(r) 175(r) 14. BD ( 1) S 13 - F 17 1.98097 -0.78063 758(g),757(g),755(g),753(g) 342(g),176(r),174(r) 15. BD ( 1) S 14 - O 16 1.98443 -0.94024 760(g),175(r),176(r),754(g) 756(g),177(r),174(r),561(r) 560(r) 16. BD ( 1) S 14 - F 18 1.98121 -0.77151 760(g),759(g),756(g),754(g) 359(g),175(r),176(r),174(r) 64. CR ( 1) N 10 1.99948 -14.14873 343(v),360(v),176(r),175(r) 174(r) 65. CR ( 1) O 11 1.99978 -18.83488 344(v),347(v),757(v) 66. CR ( 1) O 12 1.99978 -18.82982 361(v),364(v),759(v),175(r) 67. CR ( 1) S 13 2.00000 -87.78065 758(g),176(r),174(r) 68. CR ( 2) S 13 1.99879 -9.15175 758(g),176(r),754(v),304(v) 757(g),755(g),174(r),177(r) 69. CR ( 3) S 13 1.99980 -6.04582 176(r) 70. CR ( 4) S 13 1.99984 -6.04974 71. CR ( 5) S 13 1.99985 -6.05172 758(g) 72. CR ( 1) S 14 2.00000 -87.77272 760(g),175(r),176(r) 73. CR ( 2) S 14 1.99876 -9.15587 760(g),175(r),753(v),176(r) 304(v),759(g),756(g),174(r) 177(r) 74. CR ( 3) S 14 1.99980 -6.04489 175(r) 75. CR ( 4) S 14 1.99987 -6.04493 76. CR ( 5) S 14 1.99982 -6.05022 760(g) 77. CR ( 1) O 15 1.99978 -18.83520 176(r),344(v),174(r),347(v) 342(v),343(v),348(v),755(v) 175(r),177(r) 78. CR ( 1) O 16 1.99978 -18.83709 175(r),361(v),176(r),364(v) 359(v),177(r),756(v),174(r) 79. CR ( 1) F 17 1.99996 -24.41496 349(v) 80. CR ( 1) F 18 1.99996 -24.41019 366(v) 134. LP ( 1) N 10 1.89816 -0.40630 759(v),757(v),755(v),783(r) 756(v),361(v),344(v),362(v) 345(v),758(v),350(v),365(v) 367(v),176(r),771(r),689(r) 174(r),175(r),774(r),628(r) 690(r),691(r) 135. LP ( 2) N 10 1.75235 -0.21775 760(v),758(v),363(v),346(v) 757(v),759(v),756(v),342(v) 344(v),345(v),359(v),776(r) 771(r),628(r),175(r),774(r) 176(r),177(r),174(r),690(r) 553(r),630(r),778(r) 136. LP ( 1) O 11 1.98102 -0.76956 347(v),348(v),757(v),753(v) 354(v),353(v),344(v),786(r) 176(r),785(r),782(r),783(r) 137. LP ( 2) O 11 1.81804 -0.24427 757(v),753(v),343(v),342(v) 346(v),754(r),345(v),344(v) 783(r),790(r),782(r),786(r) 138. LP ( 3) O 11 1.76731 -0.24590 758(v),345(v),342(v),753(v) 757(v),343(v),346(v),785(r) 778(r),782(r),786(r) 139. LP ( 1) O 12 1.97947 -0.76610 364(v),365(v),759(v),754(v) 774(r),371(v),361(v),369(v) 375(v),175(r),590(r),176(r) 140. LP ( 2) O 12 1.80857 -0.23927 759(v),754(v),360(v),359(v) 363(v),362(v),753(r),774(r) 361(v),606(r),589(r) 141. LP ( 3) O 12 1.76341 -0.23999 760(v),362(v),359(v),759(v) 754(v),774(r),363(v),360(v) 361(v),605(r),606(r),590(r) 175(r) 142. LP ( 1) O 15 1.95026 -0.76123 176(r),174(r),347(v),348(v) 755(v),753(v),352(v),175(r) 356(v),344(v),566(r),559(r) 177(r),565(r),553(r),558(r) 560(r),556(r),267(r),628(r) 143. LP ( 2) O 15 1.81871 -0.25204 753(v),755(v),343(v),344(v) 345(v),174(r),758(v),176(r) 342(v),346(v),175(r),553(r) 562(r) 144. LP ( 3) O 15 1.77032 -0.24763 758(v),345(v),755(v),342(v) 346(v),344(v),753(v),177(r) 174(r),776(r),766(r),553(r) 145. LP ( 1) O 16 1.94871 -0.75987 175(r),177(r),364(v),176(r) 174(r),365(v),756(v),754(v) 368(v),361(v),373(v),566(r) 565(r),560(r),556(r),559(r) 558(r),553(r),557(r) 146. LP ( 2) O 16 1.81584 -0.24822 754(v),756(v),361(v),360(v) 362(v),359(v),176(r),760(v) 363(v),174(r) 147. LP ( 3) O 16 1.77686 -0.24723 760(v),362(v),756(v),359(v) 363(v),361(v),754(v),175(r) 360(v),174(r),749(r),556(r) 555(r) 148. LP ( 1) F 17 1.99432 -1.10170 349(v),348(v),176(r) 149. LP ( 2) F 17 1.96437 -0.36247 757(v),753(v),346(v),345(v) 344(v) 150. LP ( 3) F 17 1.96144 -0.36331 755(v),753(v),346(v),345(v) 757(v),344(v),176(r) 151. LP ( 1) F 18 1.99471 -1.09761 366(v),175(r) 152. LP ( 2) F 18 1.96545 -0.35736 759(v),754(v),363(v),362(v) 756(v),361(v) 153. LP ( 3) F 18 1.96357 -0.35808 756(v),754(v),363(v),362(v) 303. RY*( 1) N 10 0.00265 1.60063 304. RY*( 2) N 10 0.00233 1.24443 305. RY*( 3) N 10 0.00134 0.95494 306. RY*( 4) N 10 0.00105 1.14551 307. RY*( 5) N 10 0.00026 2.29660 308. RY*( 6) N 10 0.00018 2.70716 309. RY*( 7) N 10 0.00013 2.75287 310. RY*( 8) N 10 0.00012 3.88234 311. RY*( 9) N 10 0.00009 2.56745 312. RY*( 10) N 10 0.00004 2.34620 313. RY*( 11) N 10 0.00002 3.73297 314. RY*( 12) N 10 0.00001 3.79282 315. RY*( 13) N 10 0.00000 34.97461 316. RY*( 1) O 11 0.00143 1.42756 317. RY*( 2) O 11 0.00110 1.16888 318. RY*( 3) O 11 0.00077 1.20002 319. RY*( 4) O 11 0.00016 1.48201 320. RY*( 5) O 11 0.00006 3.57123 321. RY*( 6) O 11 0.00003 3.32064 322. RY*( 7) O 11 0.00003 3.56464 323. RY*( 8) O 11 0.00001 4.32608 324. RY*( 9) O 11 0.00001 3.23092 325. RY*( 10) O 11 0.00001 3.14628 326. RY*( 11) O 11 0.00001 4.77465 327. RY*( 12) O 11 0.00001 4.45798 328. RY*( 13) O 11 0.00000 49.56377 329. RY*( 1) O 12 0.00146 1.39558 330. RY*( 2) O 12 0.00085 1.14086 331. RY*( 3) O 12 0.00072 1.21437 332. RY*( 4) O 12 0.00012 1.53783 333. RY*( 5) O 12 0.00005 3.54287 334. RY*( 6) O 12 0.00003 3.26022 335. RY*( 7) O 12 0.00002 3.10736 336. RY*( 8) O 12 0.00003 3.70263 337. RY*( 9) O 12 0.00002 3.48008 338. RY*( 10) O 12 0.00000 3.70476 339. RY*( 11) O 12 0.00001 4.46941 340. RY*( 12) O 12 0.00001 4.91838 341. RY*( 13) O 12 0.00000 49.64770 342. RY*( 1) S 13 0.07571 0.84561 343. RY*( 2) S 13 0.06638 0.82759 344. RY*( 3) S 13 0.05208 0.88386 345. RY*( 4) S 13 0.03569 0.80992 346. RY*( 5) S 13 0.02167 0.79753 347. RY*( 6) S 13 0.00824 1.67302 348. RY*( 7) S 13 0.00474 1.59676 349. RY*( 8) S 13 0.00300 1.46854 350. RY*( 9) S 13 0.00105 2.70806 351. RY*( 10) S 13 0.00041 3.32728 352. RY*( 11) S 13 0.00038 4.51350 353. RY*( 12) S 13 0.00025 3.71417 354. RY*( 13) S 13 0.00012 4.45251 355. RY*( 14) S 13 0.00000 181.49204 356. RY*( 15) S 13 0.00000 16.71464 357. RY*( 16) S 13 0.00000 16.81921 358. RY*( 17) S 13 0.00000 16.78442 359. RY*( 1) S 14 0.07571 0.86701 360. RY*( 2) S 14 0.06681 0.80623 361. RY*( 3) S 14 0.05212 0.88385 362. RY*( 4) S 14 0.03554 0.81310 363. RY*( 5) S 14 0.02217 0.77993 364. RY*( 6) S 14 0.00859 1.65793 365. RY*( 7) S 14 0.00438 1.73865 366. RY*( 8) S 14 0.00268 1.59821 367. RY*( 9) S 14 0.00094 2.92029 368. RY*( 10) S 14 0.00037 6.74862 369. RY*( 11) S 14 0.00024 2.85729 370. RY*( 12) S 14 0.00016 1.12993 371. RY*( 13) S 14 0.00010 4.59123 372. RY*( 14) S 14 0.00000 181.61081 373. RY*( 15) S 14 0.00000 16.70056 374. RY*( 16) S 14 0.00000 16.80750 375. RY*( 17) S 14 0.00000 16.78233 376. RY*( 1) O 15 0.00165 1.51393 377. RY*( 2) O 15 0.00102 1.15974 378. RY*( 3) O 15 0.00082 1.18529 379. RY*( 4) O 15 0.00033 1.59551 380. RY*( 5) O 15 0.00006 3.85708 381. RY*( 6) O 15 0.00005 3.12664 382. RY*( 7) O 15 0.00004 3.74579 383. RY*( 8) O 15 0.00002 3.41234 384. RY*( 9) O 15 0.00001 2.95969 385. RY*( 10) O 15 0.00001 3.79099 386. RY*( 11) O 15 0.00001 4.94229 387. RY*( 12) O 15 0.00000 49.58947 388. RY*( 13) O 15 0.00001 4.66724 389. RY*( 1) O 16 0.00136 1.55531 390. RY*( 2) O 16 0.00077 1.19365 391. RY*( 3) O 16 0.00063 1.23001 392. RY*( 4) O 16 0.00021 1.47456 393. RY*( 5) O 16 0.00006 3.68800 394. RY*( 6) O 16 0.00004 3.33298 395. RY*( 7) O 16 0.00004 3.80629 396. RY*( 8) O 16 0.00001 4.47522 397. RY*( 9) O 16 0.00001 3.13309 398. RY*( 10) O 16 0.00002 3.32400 399. RY*( 11) O 16 0.00000 49.67309 400. RY*( 12) O 16 0.00001 4.60050 401. RY*( 13) O 16 0.00000 3.91362 402. RY*( 1) F 17 0.00143 1.94322 403. RY*( 2) F 17 0.00024 1.42723 404. RY*( 3) F 17 0.00016 1.77254 405. RY*( 4) F 17 0.00005 3.06305 406. RY*( 5) F 17 0.00004 3.54006 407. RY*( 6) F 17 0.00002 3.93567 408. RY*( 7) F 17 0.00002 3.38610 409. RY*( 8) F 17 0.00001 5.60784 410. RY*( 9) F 17 0.00000 3.89835 411. RY*( 10) F 17 0.00000 66.64159 412. RY*( 11) F 17 0.00001 5.70221 413. RY*( 12) F 17 0.00000 3.71366 414. RY*( 13) F 17 0.00001 5.84047 415. RY*( 1) F 18 0.00150 1.93097 416. RY*( 2) F 18 0.00023 1.48384 417. RY*( 3) F 18 0.00015 1.58155 418. RY*( 4) F 18 0.00004 3.87086 419. RY*( 5) F 18 0.00003 2.27656 420. RY*( 6) F 18 0.00003 4.07004 421. RY*( 7) F 18 0.00003 4.37249 422. RY*( 8) F 18 0.00001 5.81998 423. RY*( 9) F 18 0.00000 3.81690 424. RY*( 10) F 18 0.00000 66.60334 425. RY*( 11) F 18 0.00001 5.26322 426. RY*( 12) F 18 0.00000 3.85148 427. RY*( 13) F 18 0.00000 5.51903 753. BD*( 1) N 10 - S 13 0.19114 0.25917 754(g),343(g),756(v),757(g) 759(v),346(g),344(g),772(r) 304(g),176(r),175(r),771(r) 774(r) 754. BD*( 1) N 10 - S 14 0.19482 0.25888 753(g),360(g),772(r),755(v) 759(g),361(g),757(v),304(g) 363(g),783(r),176(r),771(r) 175(r) 755. BD*( 1) O 11 - S 13 0.13587 0.35817 757(g),344(g),756(r),342(g) 754(v),759(r),346(g),316(g) 347(g),353(g),785(r),786(r) 694(r),707(r),554(r),790(r) 555(r),740(r) 756. BD*( 1) O 12 - S 14 0.13582 0.36502 759(g),361(g),359(g),755(r) 753(v),363(g),329(g),364(g) 774(r),556(r),554(r),555(r) 606(r) 757. BD*( 1) S 13 - O 15 0.15664 0.35530 755(g),342(g),344(g),343(g) 753(g),174(r),176(r),376(g) 754(v),346(g),348(g),347(g) 555(r),556(r),175(r),558(r) 554(r) 758. BD*( 1) S 13 - F 17 0.40546 0.07169 342(g),343(g),351(g),352(g) 760(r),753(g),349(g),353(g) 354(g),757(g),402(g),755(g) 553(r),556(r),176(r),776(r) 759. BD*( 1) S 14 - O 16 0.15701 0.35493 756(g),359(g),361(g),754(g) 360(g),755(r),753(v),175(r) 174(r),389(g),363(g),364(g) 177(r),176(r),555(r),554(r) 749(r),561(r) 760. BD*( 1) S 14 - F 18 0.40076 0.07545 359(g),360(g),368(g),366(g) 758(r),369(g),371(g),756(g) 415(g),363(g),177(r) ------------------------------- Total Lewis 87.53001 ( 97.3925%) Valence non-Lewis 1.77754 ( 1.9778%) Rydberg non-Lewis 0.56589 ( 0.6297%) ------------------------------- Total unit 2 89.87344 (100.0000%) Charge unit 2 -0.87344 Molecular unit 3 (F2NO4S2) 17. BD ( 1) N 19 - S 22 1.97215 -0.77785 766(g),763(g),765(g),489(v) 175(r),468(g),764(v),442(v) 177(r),761(g),174(r) 18. BD ( 1) N 19 - S 23 1.96949 -0.76247 768(g),764(g),175(r),767(g) 763(v),472(v),485(g),455(v) 762(g),174(r),553(r) 19. BD ( 1) O 20 - S 22 1.98454 -0.92448 766(g),762(v),765(g),469(g) 175(r),177(r),174(r),617(r) 634(r) 20. BD ( 1) O 21 - S 23 1.98528 -0.92421 768(g),761(v),767(g),486(g) 175(r),174(r) 21. BD ( 1) S 22 - O 24 1.98410 -0.91345 766(g),177(r),174(r),175(r) 761(g),763(g),559(r),176(r) 562(r),566(r) 22. BD ( 1) S 22 - F 26 1.98126 -0.74528 766(g),765(g),763(g),761(g) 467(g),175(r),177(r),174(r) 23. BD ( 1) S 23 - O 25 1.98443 -0.91167 768(g),175(r),762(g),764(g) 174(r),177(r),559(r),563(r) 176(r) 24. BD ( 1) S 23 - F 27 1.98073 -0.73753 768(g),767(g),764(g),762(g) 484(g),175(r),174(r) 81. CR ( 1) N 19 1.99943 -14.12044 468(v),485(v),175(r),174(r) 82. CR ( 1) O 20 1.99978 -18.80861 469(v),472(v),765(v) 83. CR ( 1) O 21 1.99978 -18.79879 486(v),489(v),767(v) 84. CR ( 1) S 22 2.00000 -87.74742 766(g),175(r),177(r),174(r) 85. CR ( 2) S 22 1.99877 -9.13798 766(g),762(v),175(r),174(r) 177(r),429(v),765(g),763(g) 86. CR ( 3) S 22 1.99984 -6.02675 766(g) 87. CR ( 4) S 22 1.99979 -6.02317 88. CR ( 5) S 22 1.99984 -6.02596 766(g) 89. CR ( 1) S 23 2.00000 -87.74400 768(g),175(r) 90. CR ( 2) S 23 1.99878 -9.13510 768(g),175(r),761(v),429(v) 767(g),764(g),174(r),177(r) 176(r) 91. CR ( 3) S 23 1.99981 -6.02524 768(g) 92. CR ( 4) S 23 1.99981 -6.01772 175(r) 93. CR ( 5) S 23 1.99985 -6.02073 94. CR ( 1) O 24 1.99978 -18.81901 174(r),177(r),469(v),468(v) 472(v),175(r),467(v),473(v) 176(r) 95. CR ( 1) O 25 1.99978 -18.81607 175(r),486(v),485(v),489(v) 177(r),174(r),484(v),490(v) 764(v) 96. CR ( 1) F 26 1.99996 -24.38936 474(v) 97. CR ( 1) F 27 1.99996 -24.38707 491(v),175(r) 154. LP ( 1) N 19 1.88417 -0.36162 765(v),767(v),764(v),763(v) 469(v),486(v),470(v),487(v) 468(v),768(v),473(v),490(v) 485(v),175(r),174(r) 155. LP ( 2) N 19 1.72620 -0.18283 766(v),768(v),471(v),488(v) 767(v),765(v),763(v),467(v) 484(v),175(r),176(r) 156. LP ( 1) O 20 1.98134 -0.74570 472(v),473(v),765(v),761(v) 479(v),478(v),469(v),770(r) 777(r),174(r),175(r),177(r) 157. LP ( 2) O 20 1.81513 -0.21814 765(v),761(v),468(v),467(v) 471(v),762(r),470(v),770(r) 777(r),638(r) 158. LP ( 3) O 20 1.76789 -0.21916 766(v),470(v),467(v),765(v) 761(v),471(v),468(v),469(v) 777(r),770(r) 159. LP ( 1) O 21 1.98175 -0.74016 489(v),767(v),762(v),496(v) 490(v),486(v),175(r) 160. LP ( 2) O 21 1.80734 -0.20952 767(v),762(v),485(v),484(v) 488(v),761(r),487(v) 161. LP ( 3) O 21 1.75209 -0.21048 768(v),487(v),484(v),762(v) 767(v),485(v),488(v) 162. LP ( 1) O 24 1.94905 -0.74390 174(r),177(r),472(v),473(v) 175(r),176(r),761(v),763(v) 476(v),468(v),475(v),566(r) 559(r),565(r),553(r),560(r) 558(r),556(r),628(r),629(r) 561(r),770(r),392(r),554(r) 163. LP ( 2) O 24 1.83270 -0.23415 761(v),763(v),469(v),470(v) 468(v),766(v),175(r),471(v) 467(v),174(r),770(r),638(r) 164. LP ( 3) O 24 1.79136 -0.23094 766(v),470(v),763(v),467(v) 471(v),761(v),469(v),176(r) 174(r),177(r),770(r),553(r) 776(r),629(r),563(r),554(r) 165. LP ( 1) O 25 1.94564 -0.73807 175(r),174(r),177(r),490(v) 489(v),764(v),762(v),493(v) 492(v),485(v),566(r),565(r) 559(r),556(r),553(r),558(r) 628(r),560(r),176(r),254(r) 563(r) 166. LP ( 2) O 25 1.82890 -0.22887 762(v),764(v),486(v),485(v) 487(v),174(r),484(v),488(v) 768(v),175(r),177(r),553(r) 167. LP ( 3) O 25 1.78502 -0.22328 768(v),487(v),764(v),484(v) 488(v),176(r),762(v),486(v) 757(r),174(r) 168. LP ( 1) F 26 1.99469 -1.07530 474(v),175(r),174(r) 169. LP ( 2) F 26 1.96595 -0.33556 765(v),761(v),471(v),470(v) 170. LP ( 3) F 26 1.96386 -0.33569 763(v),761(v),470(v),471(v) 765(v),469(v) 171. LP ( 1) F 27 1.99454 -1.07293 491(v),175(r) 172. LP ( 2) F 27 1.96694 -0.33252 767(v),762(v),488(v),487(v) 175(r) 173. LP ( 3) F 27 1.96364 -0.33279 764(v),762(v),487(v),767(v) 486(v),488(v),175(r),176(r) 428. RY*( 1) N 19 0.00262 1.63856 429. RY*( 2) N 19 0.00217 1.28918 430. RY*( 3) N 19 0.00151 0.95452 431. RY*( 4) N 19 0.00114 1.01057 432. RY*( 5) N 19 0.00047 2.64202 433. RY*( 6) N 19 0.00031 2.28220 434. RY*( 7) N 19 0.00025 2.64777 435. RY*( 8) N 19 0.00014 2.46841 436. RY*( 9) N 19 0.00010 4.10427 437. RY*( 10) N 19 0.00007 2.59853 438. RY*( 11) N 19 0.00001 3.42259 439. RY*( 12) N 19 0.00000 35.07400 440. RY*( 13) N 19 0.00001 3.57904 441. RY*( 1) O 20 0.00145 1.42682 442. RY*( 2) O 20 0.00104 1.06804 443. RY*( 3) O 20 0.00059 1.25012 444. RY*( 4) O 20 0.00011 1.66789 445. RY*( 5) O 20 0.00006 3.33946 446. RY*( 6) O 20 0.00001 5.04553 447. RY*( 7) O 20 0.00001 4.85972 448. RY*( 8) O 20 0.00001 4.45559 449. RY*( 9) O 20 0.00002 3.43084 450. RY*( 10) O 20 0.00002 2.95686 451. RY*( 11) O 20 0.00002 3.17505 452. RY*( 12) O 20 0.00001 2.93303 453. RY*( 13) O 20 0.00000 49.63210 454. RY*( 1) O 21 0.00150 1.39763 455. RY*( 2) O 21 0.00108 1.06276 456. RY*( 3) O 21 0.00068 1.15858 457. RY*( 4) O 21 0.00007 1.76149 458. RY*( 5) O 21 0.00005 3.53523 459. RY*( 6) O 21 0.00001 4.98038 460. RY*( 7) O 21 0.00001 4.46785 461. RY*( 8) O 21 0.00001 2.93473 462. RY*( 9) O 21 0.00001 3.00511 463. RY*( 10) O 21 0.00001 3.23980 464. RY*( 11) O 21 0.00002 4.83908 465. RY*( 12) O 21 0.00000 49.63699 466. RY*( 13) O 21 0.00001 3.05757 467. RY*( 1) S 22 0.07531 0.85194 468. RY*( 2) S 22 0.06547 0.88289 469. RY*( 3) S 22 0.05088 0.92813 470. RY*( 4) S 22 0.03404 0.82143 471. RY*( 5) S 22 0.02483 0.81517 472. RY*( 6) S 22 0.00847 1.64487 473. RY*( 7) S 22 0.00433 1.76283 474. RY*( 8) S 22 0.00270 1.59620 475. RY*( 9) S 22 0.00090 2.93421 476. RY*( 10) S 22 0.00036 6.80238 477. RY*( 11) S 22 0.00027 2.37172 478. RY*( 12) S 22 0.00020 2.00511 479. RY*( 13) S 22 0.00011 4.35550 480. RY*( 14) S 22 0.00000 181.57921 481. RY*( 15) S 22 0.00000 16.80337 482. RY*( 16) S 22 0.00000 16.77023 483. RY*( 17) S 22 0.00000 16.73997 484. RY*( 1) S 23 0.07705 0.85282 485. RY*( 2) S 23 0.06770 0.88407 486. RY*( 3) S 23 0.05102 0.92706 487. RY*( 4) S 23 0.03539 0.82511 488. RY*( 5) S 23 0.02217 0.82489 489. RY*( 6) S 23 0.00835 1.62490 490. RY*( 7) S 23 0.00440 1.73607 491. RY*( 8) S 23 0.00271 1.61179 492. RY*( 9) S 23 0.00081 3.26465 493. RY*( 10) S 23 0.00038 5.91177 494. RY*( 11) S 23 0.00020 2.37072 495. RY*( 12) S 23 0.00015 1.43288 496. RY*( 13) S 23 0.00006 5.56556 497. RY*( 14) S 23 0.00000 181.54598 498. RY*( 15) S 23 0.00000 16.85128 499. RY*( 16) S 23 0.00000 16.73595 500. RY*( 17) S 23 0.00000 16.50970 501. RY*( 1) O 24 0.00153 1.57238 502. RY*( 2) O 24 0.00074 1.20821 503. RY*( 3) O 24 0.00066 1.19899 504. RY*( 4) O 24 0.00035 1.69527 505. RY*( 5) O 24 0.00006 3.53854 506. RY*( 6) O 24 0.00004 3.59806 507. RY*( 7) O 24 0.00004 3.57472 508. RY*( 8) O 24 0.00002 3.31873 509. RY*( 9) O 24 0.00001 4.68101 510. RY*( 10) O 24 0.00002 3.60784 511. RY*( 11) O 24 0.00000 49.65760 512. RY*( 12) O 24 0.00001 3.97851 513. RY*( 13) O 24 0.00001 4.18213 514. RY*( 1) O 25 0.00136 1.62994 515. RY*( 2) O 25 0.00071 1.15473 516. RY*( 3) O 25 0.00066 1.23930 517. RY*( 4) O 25 0.00018 1.51591 518. RY*( 5) O 25 0.00004 3.39718 519. RY*( 6) O 25 0.00005 3.31227 520. RY*( 7) O 25 0.00002 3.35949 521. RY*( 8) O 25 0.00003 4.00197 522. RY*( 9) O 25 0.00002 3.78333 523. RY*( 10) O 25 0.00000 4.28552 524. RY*( 11) O 25 0.00000 3.72501 525. RY*( 12) O 25 0.00001 4.55216 526. RY*( 13) O 25 0.00000 49.63792 527. RY*( 1) F 26 0.00146 1.95182 528. RY*( 2) F 26 0.00022 1.49331 529. RY*( 3) F 26 0.00015 1.64420 530. RY*( 4) F 26 0.00004 3.67704 531. RY*( 5) F 26 0.00005 3.51018 532. RY*( 6) F 26 0.00002 4.43133 533. RY*( 7) F 26 0.00001 2.24194 534. RY*( 8) F 26 0.00001 5.93368 535. RY*( 9) F 26 0.00001 5.63093 536. RY*( 10) F 26 0.00000 5.27566 537. RY*( 11) F 26 0.00001 4.44290 538. RY*( 12) F 26 0.00001 3.86375 539. RY*( 13) F 26 0.00000 66.66770 540. RY*( 1) F 27 0.00147 1.96321 541. RY*( 2) F 27 0.00023 1.45946 542. RY*( 3) F 27 0.00016 1.66933 543. RY*( 4) F 27 0.00004 3.60578 544. RY*( 5) F 27 0.00005 3.38144 545. RY*( 6) F 27 0.00002 4.12611 546. RY*( 7) F 27 0.00001 2.44340 547. RY*( 8) F 27 0.00001 5.93042 548. RY*( 9) F 27 0.00001 5.80354 549. RY*( 10) F 27 0.00000 66.70313 550. RY*( 11) F 27 0.00000 3.85445 551. RY*( 12) F 27 0.00000 5.95697 552. RY*( 13) F 27 0.00000 3.85113 761. BD*( 1) N 19 - S 22 0.18237 0.30534 762(g),468(g),765(g),764(v) 469(g),767(v),471(g),763(g) 175(r),555(r) 762. BD*( 1) N 19 - S 23 0.19108 0.29472 761(g),485(g),767(g),763(v) 765(v),486(g),488(g),429(g) 764(g),175(r) 763. BD*( 1) O 20 - S 22 0.13385 0.38286 765(g),469(g),467(g),762(v) 764(r),472(g),441(g),471(g) 761(g),777(r),633(r) 764. BD*( 1) O 21 - S 23 0.12866 0.39650 486(g),767(g),484(g),761(v) 763(r),488(g),489(g),454(g) 556(r),555(r) 765. BD*( 1) S 22 - O 24 0.16429 0.36482 763(g),467(g),469(g),468(g) 761(g),174(r),762(v),501(g) 751(r),472(g),471(g),555(r) 177(r),556(r),554(r),175(r) 176(r),553(r),560(r),562(r) 766. BD*( 1) S 22 - F 26 0.40851 0.09353 467(g),468(g),768(r),476(g) 474(g),479(g),763(g),527(g) 761(g),532(g),553(r),176(r) 767. BD*( 1) S 23 - O 25 0.16204 0.37340 764(g),484(g),486(g),485(g) 762(g),174(r),761(v),175(r) 514(g),488(g),490(g),763(r) 177(r),556(r),554(r),557(r) 553(r),561(r),751(r),555(r) 768. BD*( 1) S 23 - F 27 0.41202 0.09557 484(g),485(g),766(r),493(g) 491(g),764(g),762(g),545(g) 494(g),488(g),175(r),553(r) 555(r) ------------------------------- Total Lewis 87.53515 ( 97.3885%) Valence non-Lewis 1.78281 ( 1.9835%) Rydberg non-Lewis 0.56445 ( 0.6280%) ------------------------------- Total unit 3 89.88241 (100.0000%) Charge unit 3 -0.88241 Molecular unit 4 (Na) 98. CR ( 1)Na 28 2.00000 -38.17799 99. CR ( 2)Na 28 1.99912 -2.19251 767(r),751(r),765(r),749(r) 759(r),757(r),628(r) 100. CR ( 3)Na 28 1.99929 -1.00319 751(r),767(r),757(r),749(r) 101. CR ( 4)Na 28 1.99922 -1.00194 767(r),751(r),749(r),757(r) 102. CR ( 5)Na 28 1.99940 -1.00365 765(r),759(r) 174. LP*( 1)Na 28 0.09805 0.41332 175. LP*( 2)Na 28 0.07754 0.23397 176. LP*( 3)Na 28 0.07468 0.22243 177. LP*( 4)Na 28 0.05305 0.18957 553. RY*( 1)Na 28 0.00152 0.52684 554. RY*( 2)Na 28 0.00126 0.33713 555. RY*( 3)Na 28 0.00116 0.33411 556. RY*( 4)Na 28 0.00085 0.42338 557. RY*( 5)Na 28 0.00058 1.11388 558. RY*( 6)Na 28 0.00054 1.28643 559. RY*( 7)Na 28 0.00050 1.77685 560. RY*( 8)Na 28 0.00046 1.54948 561. RY*( 9)Na 28 0.00040 1.42044 562. RY*( 10)Na 28 0.00037 1.12960 563. RY*( 11)Na 28 0.00032 1.11887 564. RY*( 12)Na 28 0.00028 1.09495 565. RY*( 13)Na 28 0.00009 1.61800 566. RY*( 14)Na 28 0.00000 94.49115 567. RY*( 15)Na 28 0.00001 4.80125 568. RY*( 16)Na 28 0.00001 4.76275 569. RY*( 17)Na 28 0.00001 4.75534 ------------------------------- Total Lewis 9.99704 ( 96.9766%) Valence non-Lewis 0.30332 ( 2.9424%) Rydberg non-Lewis 0.00835 ( 0.0810%) ------------------------------- Total unit 4 10.30871 (100.0000%) Charge unit 4 0.69129 Molecular unit 5 (C6H16P) 25. BD ( 1) P 29 - C 30 1.98321 -0.57055 784(v),779(v),771(g),777(v) 772(g),770(g) 26. BD ( 1) P 29 - C 34 1.98404 -0.57254 780(v),771(g),782(v),773(v) 772(g),769(g) 27. BD ( 1) P 29 - C 38 1.98388 -0.57109 774(v),772(g),776(v),769(g) 783(v),770(g),672(v) 28. BD ( 1) P 29 - C 42 1.97564 -0.55972 787(v),771(g),769(g),781(v) 775(v),778(v),770(g),695(v) 29. BD ( 1) C 30 - H 31 1.98366 -0.48090 770(v) 30. BD ( 1) C 30 - H 32 1.98357 -0.47369 771(v),775(g),773(g) 31. BD ( 1) C 30 - H 33 1.98489 -0.47762 772(v),774(g),224(r) 32. BD ( 1) C 34 - H 35 1.98064 -0.46800 771(v),777(g),778(g),177(r) 573(v),758(r),174(r),176(r) 175(r),749(r) 33. BD ( 1) C 34 - H 36 1.98101 -0.46512 769(v),776(g),572(v) 34. BD ( 1) C 34 - H 37 1.98117 -0.46043 772(v),776(g),771(v) 35. BD ( 1) C 38 - H 39 1.98785 -0.50081 769(v),574(v) 36. BD ( 1) C 38 - H 40 1.98898 -0.50311 770(v) 37. BD ( 1) C 38 - H 41 1.98735 -0.49658 772(v),574(v) 38. BD ( 1) C 42 - H 43 1.97766 -0.47450 785(v),770(v),694(v) 39. BD ( 1) C 42 - H 44 1.97438 -0.46678 786(v),771(v),694(v),574(v) 784(g),754(r) 40. BD ( 1) C 42 - C 45 1.98235 -0.57828 789(v),717(v),783(g),769(v) 782(g),787(g) 41. BD ( 1) C 45 - H 46 1.97694 -0.44112 782(v),788(v) 42. BD ( 1) C 45 - H 47 1.98079 -0.44854 783(v),790(v) 43. BD ( 1) C 45 - C 48 1.98150 -0.55701 772(v),671(v),784(g),785(g) 786(g),789(g) 44. BD ( 1) C 48 - H 49 1.99016 -0.44689 785(v) 45. BD ( 1) C 48 - H 50 1.98665 -0.44347 784(v) 46. BD ( 1) C 48 - H 51 1.98828 -0.43908 786(v),694(v),317(r) 103. CR ( 1) P 29 2.00000 -76.18977 104. CR ( 2) P 29 1.99849 -7.25712 615(v),671(v) 105. CR ( 3) P 29 1.99983 -4.72072 106. CR ( 4) P 29 1.99985 -4.72098 107. CR ( 5) P 29 1.99985 -4.72187 108. CR ( 1) C 30 1.99918 -9.99991 605(v),610(v) 109. CR ( 1) C 34 1.99918 -9.98445 628(v),633(v),638(v),639(v) 110. CR ( 1) C 38 1.99924 -10.02385 662(v),666(v),656(v) 111. CR ( 1) C 42 1.99914 -10.01279 689(v),697(v),696(v),685(v) 112. CR ( 1) C 45 1.99922 -9.99601 719(v),674(v),707(v) 113. CR ( 1) C 48 1.99928 -9.97409 696(v) 570. RY*( 1) P 29 0.00553 1.47834 571. RY*( 2) P 29 0.00518 1.58751 572. RY*( 3) P 29 0.00487 1.48573 573. RY*( 4) P 29 0.00456 1.02682 574. RY*( 5) P 29 0.00429 1.15940 575. RY*( 6) P 29 0.00138 0.91039 576. RY*( 7) P 29 0.00088 1.08173 577. RY*( 8) P 29 0.00078 1.14749 578. RY*( 9) P 29 0.00054 1.14719 579. RY*( 10) P 29 0.00043 1.71972 580. RY*( 11) P 29 0.00032 1.76253 581. RY*( 12) P 29 0.00015 1.61577 582. RY*( 13) P 29 0.00001 12.99293 583. RY*( 14) P 29 0.00000 13.03896 584. RY*( 15) P 29 0.00000 13.03231 585. RY*( 16) P 29 0.00000 13.28476 586. RY*( 17) P 29 0.00000 156.81908 587. RY*( 1) C 30 0.00261 1.10185 588. RY*( 2) C 30 0.00197 0.70510 589. RY*( 3) C 30 0.00093 0.75907 590. RY*( 4) C 30 0.00051 0.83652 591. RY*( 5) C 30 0.00009 2.02973 592. RY*( 6) C 30 0.00009 2.18290 593. RY*( 7) C 30 0.00005 2.66281 594. RY*( 8) C 30 0.00004 2.52114 595. RY*( 9) C 30 0.00003 2.92851 596. RY*( 10) C 30 0.00003 2.14369 597. RY*( 11) C 30 0.00002 2.49397 598. RY*( 12) C 30 0.00001 2.59504 599. RY*( 13) C 30 0.00000 23.09583 600. RY*( 1) H 31 0.00078 0.73521 601. RY*( 2) H 31 0.00024 1.93273 602. RY*( 3) H 31 0.00011 1.78622 603. RY*( 4) H 31 0.00007 1.81639 604. RY*( 5) H 31 0.00003 2.59446 605. RY*( 1) H 32 0.00185 1.00586 606. RY*( 2) H 32 0.00027 2.00134 607. RY*( 3) H 32 0.00010 1.85877 608. RY*( 4) H 32 0.00010 2.14046 609. RY*( 5) H 32 0.00004 2.30256 610. RY*( 1) H 33 0.00178 0.87421 611. RY*( 2) H 33 0.00027 1.87429 612. RY*( 3) H 33 0.00014 1.88697 613. RY*( 4) H 33 0.00006 1.99353 614. RY*( 5) H 33 0.00003 2.39722 615. RY*( 1) C 34 0.00316 0.99574 616. RY*( 2) C 34 0.00214 0.73183 617. RY*( 3) C 34 0.00140 0.86315 618. RY*( 4) C 34 0.00115 0.82721 619. RY*( 5) C 34 0.00015 2.17241 620. RY*( 6) C 34 0.00010 1.94713 621. RY*( 7) C 34 0.00007 2.13492 622. RY*( 8) C 34 0.00007 2.08071 623. RY*( 9) C 34 0.00005 2.83095 624. RY*( 10) C 34 0.00003 2.80456 625. RY*( 11) C 34 0.00003 2.92860 626. RY*( 12) C 34 0.00001 2.87828 627. RY*( 13) C 34 0.00000 23.30419 628. RY*( 1) H 35 0.00313 0.93161 629. RY*( 2) H 35 0.00046 2.59496 630. RY*( 3) H 35 0.00018 1.92806 631. RY*( 4) H 35 0.00013 1.99596 632. RY*( 5) H 35 0.00007 2.61471 633. RY*( 1) H 36 0.00139 0.78501 634. RY*( 2) H 36 0.00024 2.24137 635. RY*( 3) H 36 0.00020 1.80132 636. RY*( 4) H 36 0.00006 1.90937 637. RY*( 5) H 36 0.00005 2.67042 638. RY*( 1) H 37 0.00162 0.65559 639. RY*( 2) H 37 0.00032 2.20432 640. RY*( 3) H 37 0.00016 1.99733 641. RY*( 4) H 37 0.00008 1.84875 642. RY*( 5) H 37 0.00003 2.57453 643. RY*( 1) C 38 0.00290 1.08871 644. RY*( 2) C 38 0.00080 0.71851 645. RY*( 3) C 38 0.00071 0.72841 646. RY*( 4) C 38 0.00027 1.05001 647. RY*( 5) C 38 0.00009 1.88979 648. RY*( 6) C 38 0.00007 1.97122 649. RY*( 7) C 38 0.00005 2.42392 650. RY*( 8) C 38 0.00003 2.93582 651. RY*( 9) C 38 0.00003 2.80236 652. RY*( 10) C 38 0.00001 2.01344 653. RY*( 11) C 38 0.00000 23.18750 654. RY*( 12) C 38 0.00000 2.35556 655. RY*( 13) C 38 0.00001 2.26114 656. RY*( 1) H 39 0.00063 0.76431 657. RY*( 2) H 39 0.00018 1.87301 658. RY*( 3) H 39 0.00008 1.78885 659. RY*( 4) H 39 0.00008 1.85114 660. RY*( 5) H 39 0.00002 2.50628 661. RY*( 1) H 40 0.00076 0.56020 662. RY*( 2) H 40 0.00026 2.03753 663. RY*( 3) H 40 0.00008 1.77952 664. RY*( 4) H 40 0.00006 1.84735 665. RY*( 5) H 40 0.00003 2.50602 666. RY*( 1) H 41 0.00070 0.78003 667. RY*( 2) H 41 0.00021 1.82502 668. RY*( 3) H 41 0.00006 1.97945 669. RY*( 4) H 41 0.00007 1.81455 670. RY*( 5) H 41 0.00002 2.40279 671. RY*( 1) C 42 0.00417 0.85624 672. RY*( 2) C 42 0.00263 1.00172 673. RY*( 3) C 42 0.00228 1.08884 674. RY*( 4) C 42 0.00094 0.80371 675. RY*( 5) C 42 0.00023 1.92313 676. RY*( 6) C 42 0.00019 2.39135 677. RY*( 7) C 42 0.00010 2.82538 678. RY*( 8) C 42 0.00008 2.09930 679. RY*( 9) C 42 0.00007 1.96434 680. RY*( 10) C 42 0.00003 2.13175 681. RY*( 11) C 42 0.00003 3.16478 682. RY*( 12) C 42 0.00002 3.23244 683. RY*( 13) C 42 0.00000 22.87164 684. RY*( 1) H 43 0.00233 0.50788 685. RY*( 2) H 43 0.00025 2.22667 686. RY*( 3) H 43 0.00015 1.94776 687. RY*( 4) H 43 0.00007 1.85067 688. RY*( 5) H 43 0.00004 2.67469 689. RY*( 1) H 44 0.00267 1.02096 690. RY*( 2) H 44 0.00025 1.86291 691. RY*( 3) H 44 0.00016 2.04888 692. RY*( 4) H 44 0.00010 2.11752 693. RY*( 5) H 44 0.00005 2.33731 694. RY*( 1) C 45 0.00404 0.81623 695. RY*( 2) C 45 0.00236 0.86992 696. RY*( 3) C 45 0.00090 1.16640 697. RY*( 4) C 45 0.00032 1.58980 698. RY*( 5) C 45 0.00021 1.91002 699. RY*( 6) C 45 0.00015 2.54709 700. RY*( 7) C 45 0.00013 2.29676 701. RY*( 8) C 45 0.00008 3.33448 702. RY*( 9) C 45 0.00004 2.36497 703. RY*( 10) C 45 0.00002 2.83728 704. RY*( 11) C 45 0.00001 3.08152 705. RY*( 12) C 45 0.00001 2.20794 706. RY*( 13) C 45 0.00000 21.77250 707. RY*( 1) H 46 0.00209 0.90208 708. RY*( 2) H 46 0.00031 1.90993 709. RY*( 3) H 46 0.00016 1.82573 710. RY*( 4) H 46 0.00008 1.95629 711. RY*( 5) H 46 0.00003 2.74109 712. RY*( 1) H 47 0.00258 0.52506 713. RY*( 2) H 47 0.00019 2.02470 714. RY*( 3) H 47 0.00015 2.09339 715. RY*( 4) H 47 0.00009 1.83329 716. RY*( 5) H 47 0.00002 2.71614 717. RY*( 1) C 48 0.00311 0.78602 718. RY*( 2) C 48 0.00134 0.78252 719. RY*( 3) C 48 0.00028 0.90711 720. RY*( 4) C 48 0.00013 3.27308 721. RY*( 5) C 48 0.00005 1.77050 722. RY*( 6) C 48 0.00002 1.96425 723. RY*( 7) C 48 0.00001 3.13877 724. RY*( 8) C 48 0.00000 23.01592 725. RY*( 9) C 48 0.00001 1.91172 726. RY*( 10) C 48 0.00001 1.85409 727. RY*( 11) C 48 0.00000 2.14278 728. RY*( 12) C 48 0.00001 3.04650 729. RY*( 13) C 48 0.00001 1.83557 730. RY*( 1) H 49 0.00159 0.70022 731. RY*( 2) H 49 0.00015 1.91498 732. RY*( 3) H 49 0.00009 1.82197 733. RY*( 4) H 49 0.00006 1.81485 734. RY*( 5) H 49 0.00002 2.66732 735. RY*( 1) H 50 0.00115 0.60803 736. RY*( 2) H 50 0.00015 1.91650 737. RY*( 3) H 50 0.00009 1.82608 738. RY*( 4) H 50 0.00006 1.93086 739. RY*( 5) H 50 0.00001 2.64264 740. RY*( 1) H 51 0.00170 0.70983 741. RY*( 2) H 51 0.00019 1.91570 742. RY*( 3) H 51 0.00008 1.90137 743. RY*( 4) H 51 0.00008 1.86152 744. RY*( 5) H 51 0.00003 2.73178 769. BD*( 1) P 29 - C 30 0.03259 0.26277 770. BD*( 1) P 29 - C 34 0.03705 0.27572 771. BD*( 1) P 29 - C 38 0.04073 0.24621 772. BD*( 1) P 29 - C 42 0.04564 0.25896 773. BD*( 1) C 30 - H 31 0.00601 0.43220 774. BD*( 1) C 30 - H 32 0.01240 0.48740 775. BD*( 1) C 30 - H 33 0.00767 0.46142 776. BD*( 1) C 34 - H 35 0.01048 0.49776 777. BD*( 1) C 34 - H 36 0.00762 0.47542 778. BD*( 1) C 34 - H 37 0.00761 0.47524 779. BD*( 1) C 38 - H 39 0.00436 0.42622 780. BD*( 1) C 38 - H 40 0.00453 0.42055 781. BD*( 1) C 38 - H 41 0.00418 0.43155 782. BD*( 1) C 42 - H 43 0.01485 0.43359 783. BD*( 1) C 42 - H 44 0.01708 0.48231 784. BD*( 1) C 42 - C 45 0.01382 0.41641 785. BD*( 1) C 45 - H 46 0.01648 0.48216 786. BD*( 1) C 45 - H 47 0.01780 0.45403 787. BD*( 1) C 45 - C 48 0.00780 0.43615 788. BD*( 1) C 48 - H 49 0.00867 0.45322 789. BD*( 1) C 48 - H 50 0.00553 0.46460 790. BD*( 1) C 48 - H 51 0.00836 0.47590 ------------------------------- Total Lewis 65.61788 ( 99.3364%) Valence non-Lewis 0.33126 ( 0.5015%) Rydberg non-Lewis 0.10712 ( 0.1622%) ------------------------------- Total unit 5 66.05626 (100.0000%) Charge unit 5 0.94374 Sorting of NBOs: 67 72 50 55 84 89 103 98 79 80 Sorting of NBOs: 62 63 96 97 78 77 65 60 48 66 Sorting of NBOs: 61 94 95 49 82 83 64 47 81 110 Sorting of NBOs: 111 108 112 109 113 73 68 51 56 85 Sorting of NBOs: 90 104 71 76 70 69 75 74 53 54 Sorting of NBOs: 52 58 59 57 86 88 91 87 93 92 Sorting of NBOs: 107 106 105 99 148 151 128 131 168 171 Sorting of NBOs: 102 100 101 11 12 13 15 4 3 5 Sorting of NBOs: 7 19 20 21 23 1 9 10 14 17 Sorting of NBOs: 16 136 2 139 116 18 142 145 122 6 Sorting of NBOs: 8 119 125 156 22 162 159 165 24 40 Sorting of NBOs: 26 27 25 28 43 36 35 37 29 31 Sorting of NBOs: 38 30 32 39 33 34 42 44 45 41 Sorting of NBOs: 46 134 114 150 149 154 153 152 130 129 Sorting of NBOs: 133 132 170 169 173 172 143 123 146 144 Sorting of NBOs: 147 138 124 137 141 118 117 126 140 127 Sorting of NBOs: 163 164 166 167 121 120 158 157 135 161 Sorting of NBOs: 160 115 155 758 750 760 752 766 768 177 Sorting of NBOs: 176 175 771 754 772 753 769 746 770 762 Sorting of NBOs: 745 761 555 554 749 759 757 747 755 751 Sorting of NBOs: 765 756 767 763 748 764 174 784 780 556 Sorting of NBOs: 779 781 773 782 787 788 786 775 789 778 Sorting of NBOs: 777 790 785 783 774 776 684 712 553 661 Sorting of NBOs: 735 638 730 588 740 644 645 616 600 589 Sorting of NBOs: 656 363 666 718 633 717 346 220 674 360 Sorting of NBOs: 345 238 237 362 471 221 694 470 488 487 Sorting of NBOs: 618 343 217 590 342 234 467 484 671 617 Sorting of NBOs: 235 359 695 610 218 468 361 344 485 707 Sorting of NBOs: 719 575 236 180 219 486 469 628 430 305 Sorting of NBOs: 181 615 672 605 431 689 573 205 646 455 Sorting of NBOs: 442 576 192 643 673 564 587 557 563 562 Sorting of NBOs: 370 330 306 578 577 515 456 574 377 206 Sorting of NBOs: 696 317 378 265 390 503 318 266 502 331 Sorting of NBOs: 253 252 391 193 516 304 443 179 558 429 Sorting of NBOs: 227 329 454 204 561 441 403 316 291 495 Sorting of NBOs: 267 541 191 349 278 392 570 319 416 194 Sorting of NBOs: 572 528 251 376 517 332 560 245 389 501 Sorting of NBOs: 417 571 697 241 379 474 348 366 303 491 Sorting of NBOs: 581 224 565 239 489 514 264 178 428 529 Sorting of NBOs: 222 472 364 292 444 542 347 504 254 207 Sorting of NBOs: 579 279 490 365 240 457 580 473 721 404 Sorting of NBOs: 559 663 223 602 658 635 669 733 603 732 Sorting of NBOs: 667 709 737 715 729 664 641 687 659 726 Sorting of NBOs: 607 743 690 657 611 612 647 742 636 708 Sorting of NBOs: 698 725 731 741 736 675 630 738 415 601 Sorting of NBOs: 402 277 620 686 527 710 290 540 722 679 Sorting of NBOs: 648 668 613 631 640 606 478 652 713 591 Sorting of NBOs: 662 691 622 714 678 692 680 621 608 727 Sorting of NBOs: 596 619 592 639 705 685 634 533 183 655 Sorting of NBOs: 419 433 307 700 609 693 312 654 702 494 Sorting of NBOs: 477 244 676 614 670 649 546 435 597 665 Sorting of NBOs: 660 185 594 699 311 642 604 629 598 437 Sorting of NBOs: 632 184 182 432 739 434 593 734 637 688 Sorting of NBOs: 308 350 716 744 711 309 283 651 624 677 Sorting of NBOs: 623 703 225 369 626 367 595 625 452 475 Sorting of NBOs: 461 650 450 384 228 462 211 728 187 466 Sorting of NBOs: 405 198 704 335 215 381 397 723 325 681 Sorting of NBOs: 280 451 293 324 682 463 213 334 295 492 Sorting of NBOs: 720 256 519 508 321 398 351 394 701 445 Sorting of NBOs: 520 195 255 269 199 544 408 518 383 438 Sorting of NBOs: 449 261 188 242 337 257 531 458 505 406 Sorting of NBOs: 333 208 189 186 322 320 212 507 268 440 Sorting of NBOs: 506 197 543 510 294 271 530 258 393 272 Sorting of NBOs: 336 281 338 270 200 413 353 196 524 313 Sorting of NBOs: 210 382 522 385 314 395 423 286 274 552 Sorting of NBOs: 426 550 380 538 418 310 410 401 301 299 Sorting of NBOs: 285 407 263 512 521 296 420 436 545 513 Sorting of NBOs: 275 273 523 282 323 479 421 532 537 260 Sorting of NBOs: 354 448 327 460 339 396 352 525 202 371 Sorting of NBOs: 400 259 388 509 569 568 326 201 209 567 Sorting of NBOs: 214 464 447 340 229 386 459 446 300 425 Sorting of NBOs: 536 246 289 427 496 409 535 243 412 287 Sorting of NBOs: 548 297 422 414 302 493 284 547 534 551 Sorting of NBOs: 226 368 476 582 584 583 585 500 248 373 Sorting of NBOs: 232 356 249 499 483 482 375 358 250 481 Sorting of NBOs: 374 231 357 233 498 706 683 724 599 653 Sorting of NBOs: 627 315 190 439 328 387 453 465 526 341 Sorting of NBOs: 511 399 276 203 262 216 424 411 539 298 Sorting of NBOs: 288 549 566 586 355 497 480 372 230 247 Reordering of NBOs for storage: 67 72 50 55 84 89 103 98 79 80 Reordering of NBOs for storage: 62 63 96 97 78 77 65 60 48 66 Reordering of NBOs for storage: 61 94 95 49 82 83 64 47 81 110 Reordering of NBOs for storage: 111 108 112 109 113 73 68 51 56 85 Reordering of NBOs for storage: 90 104 71 76 70 69 75 74 53 54 Reordering of NBOs for storage: 52 58 59 57 86 88 91 87 93 92 Reordering of NBOs for storage: 107 106 105 99 102 100 101 148 151 128 Reordering of NBOs for storage: 131 168 171 11 12 13 15 4 3 5 Reordering of NBOs for storage: 7 19 20 21 23 1 9 10 14 17 Reordering of NBOs for storage: 16 136 2 139 116 18 142 145 122 6 Reordering of NBOs for storage: 8 119 125 156 22 162 159 165 24 40 Reordering of NBOs for storage: 26 27 25 28 43 36 35 37 29 31 Reordering of NBOs for storage: 38 30 32 39 33 34 42 44 45 41 Reordering of NBOs for storage: 46 134 114 150 149 154 153 152 130 129 Reordering of NBOs for storage: 133 132 170 169 173 172 143 123 146 144 Reordering of NBOs for storage: 147 138 124 137 141 118 117 126 140 127 Reordering of NBOs for storage: 163 164 166 167 121 120 158 157 135 161 Reordering of NBOs for storage: 160 115 155 758 750 760 752 766 768 177 Reordering of NBOs for storage: 176 175 771 754 772 753 769 746 770 762 Reordering of NBOs for storage: 745 761 749 759 757 747 755 751 765 756 Reordering of NBOs for storage: 767 763 748 764 174 784 780 779 781 773 Reordering of NBOs for storage: 782 787 788 786 775 789 778 777 790 785 Reordering of NBOs for storage: 783 774 776 555 554 556 684 712 553 661 Reordering of NBOs for storage: 735 638 730 588 740 644 645 616 600 589 Reordering of NBOs for storage: 656 363 666 718 633 717 346 220 674 360 Reordering of NBOs for storage: 345 238 237 362 471 221 694 470 488 487 Reordering of NBOs for storage: 618 343 217 590 342 234 467 484 671 617 Reordering of NBOs for storage: 235 359 695 610 218 468 361 344 485 707 Reordering of NBOs for storage: 719 575 236 180 219 486 469 628 430 305 Reordering of NBOs for storage: 181 615 672 605 431 689 573 205 646 455 Reordering of NBOs for storage: 442 576 192 643 673 564 587 557 563 562 Reordering of NBOs for storage: 370 330 306 578 577 515 456 574 377 206 Reordering of NBOs for storage: 696 317 378 265 390 503 318 266 502 331 Reordering of NBOs for storage: 253 252 391 193 516 304 443 179 558 429 Reordering of NBOs for storage: 227 329 454 204 561 441 403 316 291 495 Reordering of NBOs for storage: 267 541 191 349 278 392 570 319 416 194 Reordering of NBOs for storage: 572 528 251 376 517 332 560 245 389 501 Reordering of NBOs for storage: 417 571 697 241 379 474 348 366 303 491 Reordering of NBOs for storage: 581 224 565 239 489 514 264 178 428 529 Reordering of NBOs for storage: 222 472 364 292 444 542 347 504 254 207 Reordering of NBOs for storage: 579 279 490 365 240 457 580 473 721 404 Reordering of NBOs for storage: 559 663 223 602 658 635 669 733 603 732 Reordering of NBOs for storage: 667 709 737 715 729 664 641 687 659 726 Reordering of NBOs for storage: 607 743 690 657 611 612 647 742 636 708 Reordering of NBOs for storage: 698 725 731 741 736 675 630 738 415 601 Reordering of NBOs for storage: 402 277 620 686 527 710 290 540 722 679 Reordering of NBOs for storage: 648 668 613 631 640 606 478 652 713 591 Reordering of NBOs for storage: 662 691 622 714 678 692 680 621 608 727 Reordering of NBOs for storage: 596 619 592 639 705 685 634 533 183 655 Reordering of NBOs for storage: 419 433 307 700 609 693 312 654 702 494 Reordering of NBOs for storage: 477 244 676 614 670 649 546 435 597 665 Reordering of NBOs for storage: 660 185 594 699 311 642 604 629 598 437 Reordering of NBOs for storage: 632 184 182 432 739 434 593 734 637 688 Reordering of NBOs for storage: 308 350 716 744 711 309 283 651 624 677 Reordering of NBOs for storage: 623 703 225 369 626 367 595 625 452 475 Reordering of NBOs for storage: 461 650 450 384 228 462 211 728 187 466 Reordering of NBOs for storage: 405 198 704 335 215 381 397 723 325 681 Reordering of NBOs for storage: 280 451 293 324 682 463 213 334 295 492 Reordering of NBOs for storage: 720 256 519 508 321 398 351 394 701 445 Reordering of NBOs for storage: 520 195 255 269 199 544 408 518 383 438 Reordering of NBOs for storage: 449 261 188 242 337 257 531 458 505 406 Reordering of NBOs for storage: 333 208 189 186 322 320 212 507 268 440 Reordering of NBOs for storage: 506 197 543 510 294 271 530 258 393 272 Reordering of NBOs for storage: 336 281 338 270 200 413 353 196 524 313 Reordering of NBOs for storage: 210 382 522 385 314 395 423 286 274 552 Reordering of NBOs for storage: 426 550 380 538 418 310 410 401 301 299 Reordering of NBOs for storage: 285 407 263 512 521 296 420 436 545 513 Reordering of NBOs for storage: 275 273 523 282 323 479 421 532 537 260 Reordering of NBOs for storage: 354 448 327 460 339 396 352 525 202 371 Reordering of NBOs for storage: 400 259 388 509 569 568 326 201 209 567 Reordering of NBOs for storage: 214 464 447 340 229 386 459 446 300 425 Reordering of NBOs for storage: 536 246 289 427 496 409 535 243 412 287 Reordering of NBOs for storage: 548 297 422 414 302 493 284 547 534 551 Reordering of NBOs for storage: 226 368 476 582 584 583 585 500 248 373 Reordering of NBOs for storage: 232 356 249 499 483 482 375 358 250 481 Reordering of NBOs for storage: 374 231 357 233 498 706 683 724 599 653 Reordering of NBOs for storage: 627 315 190 439 328 387 453 465 526 341 Reordering of NBOs for storage: 511 399 276 203 262 216 424 411 539 298 Reordering of NBOs for storage: 288 549 566 586 355 497 480 372 230 247 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR LP LP LP LP LP LP BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD LP BD LP LP BD LP LP LP BD Labels of output orbitals: BD LP LP LP BD LP LP LP BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD LP LP LP LP LP LP LP LP LP Labels of output orbitals: LP LP LP LP LP LP LP LP LP LP LP LP LP LP LP LP LP LP LP LP Labels of output orbitals: LP LP LP LP LP LP LP LP LP LP LP LP LP BD* BD* BD* BD* BD* BD* LP* Labels of output orbitals: LP* LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 1\1\GINC-CX1-138-5-1\SP\RB3LYP\6-311G(d,p)\C6H16F6N3Na1O12P1S6(1-)\SL7 514\22-Feb-2018\0\\# b3lyp/6-311g(d,p) pop=(nbo,savenbo) int=ultrafine empiricaldispersion=gd3bj scf=conver=9\\verytight_p1113m0cccS3A1_nbo_ b3lyp_6311gdp_gd3bj\\-1,1\N,0,0.07672634,-0.74808188,0.\O,0,-2.1772996 6,-0.74305188,-1.030017\O,0,2.47770034,-0.89752688,0.586798\S,0,-1.479 22766,-0.85489788,0.238373\S,0,1.16255134,-1.04604288,1.148153\O,0,-1. 94396066,-1.86102688,1.188344\O,0,0.86115434,-2.17819388,2.009173\F,0, -1.85948366,0.55322612,1.003477\F,0,0.96865934,0.24119112,2.148207\N,0 ,-4.50027966,-3.82710088,2.560253\O,0,-4.92734166,-5.86715088,1.251227 \O,0,-4.26926066,-1.56484188,3.520694\S,0,-4.00109566,-5.31226188,2.21 2896\S,0,-3.76593966,-2.91114188,3.657964\O,0,-2.57312966,-5.43651988, 1.992185\O,0,-2.34741366,-3.16413288,3.839732\F,0,-4.27061666,-6.14327 888,3.594159\F,0,-4.42661566,-3.45554488,5.053242\N,0,-0.47898266,-6.8 5661488,-0.008562\O,0,-1.98622266,-5.84926488,-1.696253\O,0,0.57118334 ,-8.16382888,1.810413\S,0,-0.83096166,-5.57285388,-0.871071\S,0,0.5361 2034,-6.84753288,1.227405\O,0,-0.75645866,-4.28352788,-0.188848\O,0,0. 46740234,-5.68269188,2.099404\F,0,0.41534934,-5.48499288,-1.935779\F,0 ,1.99480334,-6.66395088,0.491905\Na,0,-0.80181866,-3.77163288,2.095217 \P,0,-5.23586066,-2.47583988,-0.642742\C,0,-5.05077266,-0.99888388,0.3 76915\H,0,-6.02942466,-0.52376788,0.473089\H,0,-4.68178666,-1.26510088 ,1.367336\H,0,-4.35006866,-0.31860888,-0.103037\C,0,-3.73452266,-3.446 67488,-0.804995\H,0,-3.24337966,-3.52711588,0.157235\H,0,-3.95423566,- 4.43959588,-1.192776\H,0,-3.05234866,-2.92858488,-1.475567\C,0,-5.6911 4966,-1.92165988,-2.312707\H,0,-5.78924466,-2.78215988,-2.975238\H,0,- 6.63302266,-1.37139088,-2.287833\H,0,-4.89792166,-1.27246288,-2.687051 \C,0,-6.60643766,-3.45854788,0.033784\H,0,-7.46681866,-2.78403588,0.10 758\H,0,-6.30166966,-3.71989388,1.049614\C,0,-6.95601466,-4.71410188,- 0.77377\H,0,-6.06102566,-5.32493188,-0.898873\H,0,-7.30991466,-4.43298 988,-1.771913\C,0,-8.01836566,-5.54856788,-0.057192\H,0,-8.93289266,-4 .97142788,0.113336\H,0,-8.28028266,-6.43118088,-0.645596\H,0,-7.635789 66,-5.88761088,0.907125\\Version=ES64L-G09RevD.01\State=1-A\HF=-4797.8 120558\RMSD=9.182e-10\Dipole=-5.9067469,1.7953203,-1.9221543\Quadrupol e=7.7821063,-19.7106779,11.9285716,-6.8579752,20.8112185,-5.5946372\PG =C01 [X(C6H16F6N3Na1O12P1S6)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 1 hours 44 minutes 54.4 seconds. File lengths (MBytes): RWF= 322 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:01:50 2018.