Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10005365/Gau-30859.inp" -scrdir="/home/scan-user-1/run/10005365/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30860. 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 18-Nov-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.831300.cx1b/rwf ----------------------------------------------------------- # hf/6-31g(d,p) guess=(only,save) pop=nbo geom=connectivity ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,89=1/1,2; 4//1; 6/7=3,28=1,40=1/1,7; 99/5=5/99; ------------------------ Ammonium Ion MO analysis ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.19924 -0.34576 -0.44796 C 0.63897 -1.39689 -1.04245 C 2.09676 -1.1081 -0.79416 H 0.42636 -1.43997 -2.13811 H 0.34857 -2.37661 -0.59147 C 2.98691 -2.1753 -1.39556 H 2.36351 -0.11004 -1.23225 H 2.28669 -1.06792 0.31107 C 4.44471 -1.88645 -1.14731 H 2.72017 -3.17334 -0.95748 H 2.79777 -2.2394 -2.49977 H 5.08162 -2.68491 -1.59872 H 4.73496 -0.90666 -1.59823 H 4.65713 -1.84311 -0.05161 C 0.13994 0.95115 -1.05117 C -0.99358 1.92685 -0.86859 H 0.35167 0.79091 -2.13608 H 1.07091 1.33286 -0.56623 C -0.67333 3.27446 -1.48043 H -1.92503 1.51544 -1.34013 H -1.18951 2.07116 0.22685 C -1.8069 4.25012 -1.2979 H 0.2581 3.68586 -1.0089 H -0.45908 3.1455 -2.57434 H -1.54937 5.23543 -1.75593 H -2.73783 3.86826 -1.78278 H -2.01872 4.41006 -0.21295 C -1.61572 -0.64773 -0.69958 C -2.14825 -1.58179 0.35595 H -1.70357 -1.10734 -1.71377 H -2.18615 0.31256 -0.70063 C -3.6077 -1.91184 0.1235 H -1.5477 -2.52971 0.35853 H -2.04871 -1.10096 1.36496 C -4.1402 -2.84596 1.17902 H -4.20823 -0.96395 0.12093 H -3.72709 -2.37983 -0.88936 H -5.21625 -3.07536 0.98813 H -3.56961 -3.80616 1.18004 H -4.05202 -2.38635 2.19319 C 0.03983 -0.28957 1.00139 C 1.05376 0.77705 1.3246 H 0.40019 -1.29158 1.33849 H -0.93132 -0.07799 1.51097 C 1.32141 0.85934 2.81273 H 2.01354 0.56109 0.78478 H 0.67209 1.77316 0.97629 C 2.3354 1.92593 3.13591 H 0.36166 1.07531 3.35254 H 1.6894 -0.13484 3.18061 H 2.51704 1.96888 4.23687 H 3.30646 1.71431 2.62617 H 1.97505 2.92786 2.79849 Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 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 -0.199244 -0.345760 -0.447955 2 6 0 0.638969 -1.396890 -1.042450 3 6 0 2.096760 -1.108102 -0.794160 4 1 0 0.426361 -1.439966 -2.138108 5 1 0 0.348567 -2.376608 -0.591469 6 6 0 2.986906 -2.175298 -1.395564 7 1 0 2.363513 -0.110039 -1.232247 8 1 0 2.286689 -1.067917 0.311068 9 6 0 4.444708 -1.886451 -1.147313 10 1 0 2.720169 -3.173337 -0.957482 11 1 0 2.797773 -2.239401 -2.499772 12 1 0 5.081616 -2.684906 -1.598718 13 1 0 4.734959 -0.906660 -1.598235 14 1 0 4.657132 -1.843114 -0.051611 15 6 0 0.139945 0.951152 -1.051173 16 6 0 -0.993581 1.926850 -0.868595 17 1 0 0.351668 0.790912 -2.136079 18 1 0 1.070910 1.332858 -0.566229 19 6 0 -0.673327 3.274456 -1.480433 20 1 0 -1.925034 1.515443 -1.340132 21 1 0 -1.189511 2.071160 0.226852 22 6 0 -1.806904 4.250125 -1.297897 23 1 0 0.258098 3.685860 -1.008903 24 1 0 -0.459081 3.145504 -2.574338 25 1 0 -1.549373 5.235431 -1.755935 26 1 0 -2.737835 3.868255 -1.782776 27 1 0 -2.018721 4.410061 -0.212946 28 6 0 -1.615717 -0.647735 -0.699583 29 6 0 -2.148250 -1.581795 0.355945 30 1 0 -1.703573 -1.107337 -1.713769 31 1 0 -2.186154 0.312561 -0.700630 32 6 0 -3.607700 -1.911837 0.123500 33 1 0 -1.547705 -2.529712 0.358526 34 1 0 -2.048711 -1.100956 1.364956 35 6 0 -4.140196 -2.845959 1.179016 36 1 0 -4.208234 -0.963946 0.120929 37 1 0 -3.727085 -2.379831 -0.889361 38 1 0 -5.216247 -3.075358 0.988125 39 1 0 -3.569607 -3.806163 1.180043 40 1 0 -4.052019 -2.386354 2.193192 41 6 0 0.039826 -0.289566 1.001386 42 6 0 1.053761 0.777050 1.324596 43 1 0 0.400186 -1.291576 1.338495 44 1 0 -0.931318 -0.077991 1.510975 45 6 0 1.321405 0.859345 2.812731 46 1 0 2.013536 0.561086 0.784781 47 1 0 0.672094 1.773156 0.976285 48 6 0 2.335401 1.925935 3.135912 49 1 0 0.361658 1.075313 3.352535 50 1 0 1.689396 -0.134841 3.180612 51 1 0 2.517038 1.968879 4.236872 52 1 0 3.306457 1.714313 2.626175 53 1 0 1.975046 2.927861 2.798492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3389309 0.2849922 0.2262095 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1397.2914715810 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 1.76D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.04146 -10.00358 -10.00358 -10.00358 -10.00358 Alpha occ. eigenvalues -- -9.99778 -9.99724 -9.99664 -9.99652 -9.99630 Alpha occ. eigenvalues -- -9.99630 -9.99624 -9.99623 -9.98904 -9.98898 Alpha occ. eigenvalues -- -9.98850 -9.98801 -1.04434 -0.90639 -0.90510 Alpha occ. eigenvalues -- -0.90081 -0.89151 -0.83660 -0.83512 -0.83002 Alpha occ. eigenvalues -- -0.79799 -0.74674 -0.74080 -0.73501 -0.69128 Alpha occ. eigenvalues -- -0.68493 -0.68207 -0.67395 -0.64715 -0.61510 Alpha occ. eigenvalues -- -0.61087 -0.60240 -0.59075 -0.58166 -0.57160 Alpha occ. eigenvalues -- -0.56976 -0.55351 -0.55149 -0.54135 -0.53694 Alpha occ. eigenvalues -- -0.53520 -0.52571 -0.51846 -0.51324 -0.50865 Alpha occ. eigenvalues -- -0.50451 -0.50250 -0.50170 -0.47983 -0.47651 Alpha occ. eigenvalues -- -0.47190 -0.46492 -0.46151 -0.45793 -0.45665 Alpha occ. eigenvalues -- -0.45338 -0.44969 -0.44709 -0.44221 -0.44146 Alpha occ. eigenvalues -- -0.43075 -0.42384 -0.42180 -0.41122 Alpha virt. eigenvalues -- -0.08013 -0.07260 -0.05866 -0.05402 -0.04862 Alpha virt. eigenvalues -- -0.04262 -0.04175 -0.03408 -0.02808 -0.02246 Alpha virt. eigenvalues -- -0.01791 -0.01182 -0.00994 -0.00566 -0.00322 Alpha virt. eigenvalues -- 0.00230 0.00630 0.00804 0.01175 0.01530 Alpha virt. eigenvalues -- 0.01844 0.01890 0.02354 0.02801 0.03328 Alpha virt. eigenvalues -- 0.03713 0.03808 0.04257 0.04380 0.04513 Alpha virt. eigenvalues -- 0.04631 0.04786 0.05074 0.05211 0.05431 Alpha virt. eigenvalues -- 0.05766 0.06021 0.06464 0.06729 0.07530 Alpha virt. eigenvalues -- 0.07768 0.08164 0.08517 0.09633 0.09943 Alpha virt. eigenvalues -- 0.10812 0.11409 0.12286 0.13476 0.14475 Alpha virt. eigenvalues -- 0.14628 0.15613 0.29831 0.29863 0.30477 Alpha virt. eigenvalues -- 0.31714 0.32139 0.33112 0.33916 0.34500 Alpha virt. eigenvalues -- 0.35752 0.36804 0.37276 0.37535 0.37862 Alpha virt. eigenvalues -- 0.37994 0.38252 0.38924 0.40357 0.40724 Alpha virt. eigenvalues -- 0.40986 0.41232 0.42722 0.43163 0.43730 Alpha virt. eigenvalues -- 0.44486 0.44842 0.46287 0.47044 0.47492 Alpha virt. eigenvalues -- 0.48462 0.49479 0.50364 0.52400 0.52671 Alpha virt. eigenvalues -- 0.54197 0.54665 0.56791 0.57586 0.58841 Alpha virt. eigenvalues -- 0.60007 0.61112 0.61511 0.62406 0.63025 Alpha virt. eigenvalues -- 0.63247 0.63808 0.64129 0.65038 0.65506 Alpha virt. eigenvalues -- 0.65880 0.66658 0.67403 0.68986 0.69329 Alpha virt. eigenvalues -- 0.69644 0.69857 0.70151 0.70819 0.71474 Alpha virt. eigenvalues -- 0.71578 0.72128 0.73298 0.73965 0.74652 Alpha virt. eigenvalues -- 0.74955 0.75075 0.75303 0.75461 0.76009 Alpha virt. eigenvalues -- 0.76231 0.76763 0.77500 0.78096 0.79165 Alpha virt. eigenvalues -- 0.79551 0.80109 0.82519 0.82743 0.84037 Alpha virt. eigenvalues -- 0.84606 0.86482 0.87832 0.89324 0.90135 Alpha virt. eigenvalues -- 0.92298 0.93983 0.95710 0.96827 0.97540 Alpha virt. eigenvalues -- 0.99985 1.03519 1.06755 1.08807 1.11906 Alpha virt. eigenvalues -- 1.13000 1.13981 1.15505 1.15768 1.18587 Alpha virt. eigenvalues -- 1.20976 1.21360 1.23490 1.25449 1.27960 Alpha virt. eigenvalues -- 1.29138 1.30983 1.31793 1.34118 1.35277 Alpha virt. eigenvalues -- 1.38533 1.38913 1.40492 1.40941 1.41864 Alpha virt. eigenvalues -- 1.44314 1.44432 1.46475 1.47139 1.47648 Alpha virt. eigenvalues -- 1.48029 1.48879 1.50266 1.50707 1.51455 Alpha virt. eigenvalues -- 1.53077 1.55012 1.58073 1.60099 1.60455 Alpha virt. eigenvalues -- 1.61839 1.63496 1.64154 1.64564 1.65372 Alpha virt. eigenvalues -- 1.65731 1.67014 1.68021 1.68335 1.69089 Alpha virt. eigenvalues -- 1.69803 1.70387 1.72360 1.72645 1.73911 Alpha virt. eigenvalues -- 1.76051 1.77210 1.77751 1.79001 1.79451 Alpha virt. eigenvalues -- 1.80130 1.80695 1.80925 1.81333 1.81576 Alpha virt. eigenvalues -- 1.82686 1.82903 1.83070 1.83949 1.84320 Alpha virt. eigenvalues -- 1.84429 1.84620 1.84881 1.85005 1.85376 Alpha virt. eigenvalues -- 1.85590 1.86735 1.87632 1.88680 1.89916 Alpha virt. eigenvalues -- 1.90968 1.92162 1.93586 1.95222 1.95678 Alpha virt. eigenvalues -- 1.98939 2.00225 2.00801 2.03238 2.03862 Alpha virt. eigenvalues -- 2.04421 2.05042 2.05285 2.06553 2.07334 Alpha virt. eigenvalues -- 2.07594 2.08250 2.08738 2.09427 2.10168 Alpha virt. eigenvalues -- 2.10581 2.11113 2.12484 2.12970 2.14650 Alpha virt. eigenvalues -- 2.15593 2.18277 2.18790 2.20817 2.21053 Alpha virt. eigenvalues -- 2.21278 2.22696 2.23897 2.24220 2.24673 Alpha virt. eigenvalues -- 2.25510 2.26976 2.28102 2.29260 2.33738 Alpha virt. eigenvalues -- 2.34317 2.35681 2.37298 2.38465 2.38782 Alpha virt. eigenvalues -- 2.40310 2.41678 2.43044 2.44291 2.45517 Alpha virt. eigenvalues -- 2.46302 2.46561 2.46888 2.47036 2.47367 Alpha virt. eigenvalues -- 2.48163 2.49545 2.50409 2.51798 2.53053 Alpha virt. eigenvalues -- 2.53557 2.54836 2.55599 2.56641 2.58015 Alpha virt. eigenvalues -- 2.58583 2.59495 2.60747 2.61189 2.62414 Alpha virt. eigenvalues -- 2.63173 2.63319 2.63519 2.63831 2.64301 Alpha virt. eigenvalues -- 2.65240 2.65600 2.65986 2.66541 2.67524 Alpha virt. eigenvalues -- 2.68062 2.68783 2.69632 2.72064 2.72768 Alpha virt. eigenvalues -- 2.73970 2.75439 2.76192 2.77087 2.79243 Alpha virt. eigenvalues -- 2.81305 2.85193 2.87800 2.90867 2.91472 Alpha virt. eigenvalues -- 2.91597 2.92018 2.98239 2.99841 3.00572 Alpha virt. eigenvalues -- 3.01561 3.02410 3.03989 3.04318 3.05051 Alpha virt. eigenvalues -- 3.05419 3.05931 3.06885 3.06928 3.12079 Alpha virt. eigenvalues -- 3.13180 3.13949 3.15258 3.18468 3.19859 Alpha virt. eigenvalues -- 3.20095 3.20628 3.21013 3.21467 3.22182 Alpha virt. eigenvalues -- 3.23163 3.28623 3.29008 3.29797 3.30010 Alpha virt. eigenvalues -- 3.31089 3.33046 3.34380 3.35975 4.01615 Alpha virt. eigenvalues -- 4.04131 4.04783 4.05661 4.19104 4.20268 Alpha virt. eigenvalues -- 4.21308 4.21874 4.26671 4.33582 4.35057 Alpha virt. eigenvalues -- 4.35905 4.36495 4.49236 4.49985 4.55052 Alpha virt. eigenvalues -- 4.63408 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.04146 -10.00358 -10.00358 -10.00358 -10.00358 1 1 N 1S 0.98792 0.00000 0.00000 0.00000 0.00000 2 2S 0.04164 0.00000 -0.00001 -0.00001 -0.00001 3 2PX 0.00002 -0.00001 0.00001 -0.00001 0.00000 4 2PY -0.00006 -0.00001 0.00000 0.00000 0.00000 5 2PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 6 3S 0.04959 -0.00004 0.00005 0.00006 0.00004 7 3PX -0.00033 0.00009 -0.00009 0.00004 -0.00001 8 3PY 0.00121 0.00014 0.00004 0.00003 -0.00002 9 3PZ 0.00065 -0.00003 -0.00001 0.00002 0.00008 10 4XX -0.01871 0.00000 0.00000 0.00000 -0.00001 11 4YY -0.01870 0.00001 0.00000 -0.00001 0.00000 12 4ZZ -0.01872 -0.00001 -0.00001 -0.00001 0.00000 13 4XY 0.00002 0.00000 -0.00001 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 15 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00005 0.00000 0.00000 0.00001 0.00000 17 2S 0.00031 0.00000 0.00002 0.00007 -0.00002 18 2PX 0.00006 -0.00001 0.00000 0.00002 0.00000 19 2PY -0.00002 0.00000 0.00001 -0.00001 0.00000 20 2PZ -0.00002 0.00000 0.00000 -0.00001 0.00000 21 3S -0.01015 0.00000 -0.00003 -0.00051 0.00010 22 3PX 0.00085 -0.00004 -0.00001 -0.00043 -0.00003 23 3PY -0.00332 0.00001 -0.00006 0.00001 -0.00001 24 3PZ -0.00165 0.00002 0.00005 -0.00003 0.00001 25 4XX 0.00014 0.00000 0.00001 -0.00001 -0.00001 26 4YY 0.00035 0.00000 0.00001 0.00003 0.00000 27 4ZZ 0.00011 0.00000 0.00001 0.00003 -0.00001 28 4XY -0.00035 0.00000 0.00000 -0.00001 0.00000 29 4XZ -0.00022 0.00000 0.00000 -0.00001 0.00000 30 4YZ 0.00025 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00005 0.00000 0.00000 0.00014 0.00000 32 2S -0.00021 -0.00001 0.00000 -0.00008 0.00000 33 2PX -0.00011 0.00000 -0.00001 0.00007 0.00000 34 2PY 0.00004 0.00001 0.00001 -0.00002 0.00000 35 2PZ 0.00003 0.00000 0.00000 -0.00001 0.00000 36 3S 0.00381 0.00007 0.00004 0.00067 -0.00001 37 3PX -0.00120 -0.00002 0.00006 -0.00020 0.00000 38 3PY -0.00131 -0.00007 -0.00004 -0.00023 0.00000 39 3PZ -0.00099 -0.00002 -0.00004 -0.00015 0.00001 40 4XX 0.00006 0.00000 0.00000 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2S 0.20060 323 3PX 0.00430 324 3PY 0.00785 325 3PZ 0.00215 326 40 H 1S 0.47985 327 2S 0.20020 328 3PX 0.00236 329 3PY 0.00348 330 3PZ 0.00847 331 41 C 1S 1.98435 332 2S 0.74480 333 2PX 0.80827 334 2PY 0.80977 335 2PZ 0.69093 336 3S 0.57783 337 3PX 0.29494 338 3PY 0.27942 339 3PZ 0.14569 340 4XX -0.01301 341 4YY -0.01181 342 4ZZ -0.00764 343 4XY 0.00705 344 4XZ 0.00996 345 4YZ 0.00766 346 42 C 1S 1.98450 347 2S 0.75897 348 2PX 0.81829 349 2PY 0.81480 350 2PZ 0.77879 351 3S 0.65091 352 3PX 0.28413 353 3PY 0.28956 354 3PZ 0.24732 355 4XX -0.01306 356 4YY -0.01180 357 4ZZ -0.01109 358 4XY 0.00717 359 4XZ 0.00914 360 4YZ 0.00697 361 43 H 1S 0.48119 362 2S 0.21066 363 3PX 0.00286 364 3PY 0.00834 365 3PZ 0.00216 366 44 H 1S 0.48873 367 2S 0.21717 368 3PX 0.00839 369 3PY 0.00318 370 3PZ 0.00316 371 45 C 1S 1.98446 372 2S 0.75874 373 2PX 0.82278 374 2PY 0.81982 375 2PZ 0.77417 376 3S 0.64477 377 3PX 0.29629 378 3PY 0.29055 379 3PZ 0.22667 380 4XX -0.01226 381 4YY -0.01095 382 4ZZ -0.01038 383 4XY 0.00712 384 4XZ 0.00955 385 4YZ 0.00722 386 46 H 1S 0.47893 387 2S 0.21738 388 3PX 0.00781 389 3PY 0.00300 390 3PZ 0.00398 391 47 H 1S 0.48041 392 2S 0.21089 393 3PX 0.00327 394 3PY 0.00831 395 3PZ 0.00329 396 48 C 1S 1.98479 397 2S 0.78312 398 2PX 0.83651 399 2PY 0.83182 400 2PZ 0.87460 401 3S 0.69266 402 3PX 0.29263 403 3PY 0.28573 404 3PZ 0.35497 405 4XX -0.01301 406 4YY -0.01172 407 4ZZ -0.01354 408 4XY 0.00638 409 4XZ 0.00528 410 4YZ 0.00319 411 49 H 1S 0.48164 412 2S 0.20173 413 3PX 0.00764 414 3PY 0.00239 415 3PZ 0.00368 416 50 H 1S 0.48212 417 2S 0.20309 418 3PX 0.00296 419 3PY 0.00804 420 3PZ 0.00274 421 51 H 1S 0.47850 422 2S 0.19853 423 3PX 0.00236 424 3PY 0.00215 425 3PZ 0.00979 426 52 H 1S 0.47981 427 2S 0.20035 428 3PX 0.00796 429 3PY 0.00242 430 3PZ 0.00393 431 53 H 1S 0.47982 432 2S 0.20075 433 3PX 0.00295 434 3PY 0.00832 435 3PZ 0.00304 Condensed to atoms (all electrons): Mulliken charges: 1 1 N 0.099048 2 C -0.338895 3 C -0.598825 4 H 0.288921 5 H 0.283614 6 C -0.604422 7 H 0.301066 8 H 0.292952 9 C -0.914181 10 H 0.301859 11 H 0.301503 12 H 0.308738 13 H 0.305328 14 H 0.305148 15 C -0.340922 16 C -0.607938 17 H 0.286019 18 H 0.277895 19 C -0.603001 20 H 0.307972 21 H 0.298960 22 C -0.914049 23 H 0.301690 24 H 0.302702 25 H 0.308746 26 H 0.305623 27 H 0.305259 28 C -0.330283 29 C -0.585954 30 H 0.289820 31 H 0.264052 32 C -0.608414 33 H 0.296817 34 H 0.288889 35 C -0.915206 36 H 0.302724 37 H 0.301723 38 H 0.308701 39 H 0.305305 40 H 0.305646 41 C -0.328207 42 C -0.614600 43 H 0.294785 44 H 0.279373 45 C -0.608556 46 H 0.288894 47 H 0.293819 48 C -0.913430 49 H 0.302920 50 H 0.301051 51 H 0.308667 52 H 0.305531 53 H 0.305120 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.099048 2 C 0.233640 3 C -0.004806 6 C -0.001060 9 C 0.005033 15 C 0.222992 16 C -0.001006 19 C 0.001392 22 C 0.005579 28 C 0.223589 29 C -0.000248 32 C -0.003967 35 C 0.004446 41 C 0.245950 42 C -0.031887 45 C -0.004585 48 C 0.005889 N-N= 1.397291471581D+03 E-N=-4.380568982610D+03 KE= 6.832641738605D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.041461 21.763330 2 O -10.003583 15.717682 3 O -10.003581 15.717693 4 O -10.003581 15.717695 5 O -10.003578 15.717693 6 O -9.997785 15.715848 7 O -9.997242 15.716013 8 O -9.996643 15.716071 9 O -9.996520 15.715960 10 O -9.996303 15.716633 11 O -9.996298 15.716610 12 O -9.996240 15.716748 13 O -9.996234 15.716822 14 O -9.989044 15.715270 15 O -9.988982 15.715430 16 O -9.988504 15.715457 17 O -9.988008 15.715489 18 O -1.044340 1.697206 19 O -0.906385 1.429928 20 O -0.905105 1.441173 21 O -0.900813 1.463088 22 O -0.891510 1.484545 23 O -0.836605 1.479763 24 O -0.835125 1.492287 25 O -0.830023 1.512811 26 O -0.797987 1.575889 27 O -0.746743 1.485278 28 O -0.740800 1.509708 29 O -0.735011 1.536169 30 O -0.691278 1.483569 31 O -0.684929 1.362956 32 O -0.682067 1.362960 33 O -0.673954 1.362758 34 O -0.647146 1.373567 35 O -0.615097 1.097141 36 O -0.610867 1.151341 37 O -0.602398 1.265331 38 O -0.590750 1.021051 39 O -0.581660 1.043049 40 O -0.571602 1.029509 41 O -0.569762 1.061763 42 O -0.553515 1.127304 43 O -0.551494 1.130256 44 O -0.541353 1.229812 45 O -0.536941 1.238355 46 O -0.535201 1.261563 47 O -0.525711 1.176598 48 O -0.518463 1.183155 49 O -0.513236 1.244895 50 O -0.508650 1.324292 51 O -0.504511 1.353273 52 O -0.502499 1.205428 53 O -0.501703 1.286067 54 O -0.479830 1.325056 55 O -0.476508 1.294032 56 O -0.471897 1.337320 57 O -0.464922 1.272907 58 O -0.461506 1.342540 59 O -0.457929 1.449399 60 O -0.456649 1.335126 61 O -0.453382 1.275582 62 O -0.449693 1.334486 63 O -0.447089 1.309386 64 O -0.442208 1.315274 65 O -0.441459 1.281490 66 O -0.430750 1.240811 67 O -0.423841 1.233091 68 O -0.421801 1.244487 69 O -0.411218 1.330818 70 V -0.080134 1.266396 71 V -0.072601 1.164036 72 V -0.058660 1.035838 73 V -0.054016 1.096776 74 V -0.048617 1.201485 75 V -0.042617 1.262670 76 V -0.041752 1.126294 77 V -0.034083 1.313251 78 V -0.028080 1.384583 79 V -0.022462 1.305222 80 V -0.017914 1.465457 81 V -0.011821 1.372323 82 V -0.009939 1.485213 83 V -0.005663 1.245029 84 V -0.003216 1.137949 85 V 0.002295 1.176677 86 V 0.006296 1.132607 87 V 0.008039 1.219134 88 V 0.011747 1.315752 89 V 0.015300 1.196579 90 V 0.018444 1.268489 91 V 0.018901 1.292301 92 V 0.023538 1.226937 93 V 0.028012 1.297413 94 V 0.033279 1.205466 95 V 0.037130 1.254491 96 V 0.038076 1.260585 97 V 0.042573 1.151103 98 V 0.043800 1.353420 99 V 0.045132 1.149606 100 V 0.046310 1.128259 101 V 0.047863 1.335546 102 V 0.050741 1.309840 103 V 0.052111 1.514510 104 V 0.054311 1.560614 105 V 0.057659 1.518080 106 V 0.060209 1.293119 107 V 0.064640 1.592954 108 V 0.067292 1.704337 109 V 0.075303 1.545849 110 V 0.077683 1.689379 111 V 0.081644 1.677603 112 V 0.085174 1.466977 113 V 0.096331 1.873666 114 V 0.099430 1.869455 115 V 0.108122 1.602932 116 V 0.114089 1.732262 117 V 0.122861 1.805849 118 V 0.134759 1.880484 119 V 0.144754 1.899331 120 V 0.146278 1.755712 121 V 0.156133 1.718341 122 V 0.298307 1.749381 123 V 0.298630 1.823129 124 V 0.304765 1.884403 125 V 0.317143 1.824926 126 V 0.321389 1.803451 127 V 0.331120 1.805178 128 V 0.339164 1.992271 129 V 0.345004 1.924019 130 V 0.357521 1.883784 131 V 0.368044 1.862857 132 V 0.372757 1.687585 133 V 0.375349 1.797155 134 V 0.378616 1.798897 135 V 0.379937 1.945272 136 V 0.382522 1.777874 137 V 0.389241 1.753335 138 V 0.403571 2.055000 139 V 0.407243 2.071892 140 V 0.409859 2.207974 141 V 0.412324 2.015564 142 V 0.427224 2.156709 143 V 0.431630 2.036067 144 V 0.437296 2.251993 145 V 0.444865 2.290212 146 V 0.448419 2.201839 147 V 0.462870 2.253938 148 V 0.470436 2.321803 149 V 0.474922 2.280971 150 V 0.484621 2.276416 151 V 0.494792 2.244983 152 V 0.503641 2.300804 153 V 0.523999 2.317681 154 V 0.526713 2.337639 155 V 0.541968 2.262228 156 V 0.546649 2.274300 157 V 0.567907 2.326894 158 V 0.575857 2.230682 159 V 0.588405 2.309232 160 V 0.600070 2.297217 161 V 0.611123 2.413095 162 V 0.615111 2.304776 163 V 0.624060 2.286821 164 V 0.630252 2.288489 165 V 0.632471 2.305506 166 V 0.638084 2.312928 167 V 0.641287 2.331070 168 V 0.650376 2.271301 169 V 0.655056 2.283154 170 V 0.658796 2.269864 171 V 0.666584 2.311821 172 V 0.674030 2.272432 173 V 0.689861 2.253822 174 V 0.693287 2.257316 175 V 0.696441 2.247396 176 V 0.698567 2.222445 177 V 0.701515 2.202276 178 V 0.708191 2.263077 179 V 0.714744 2.294891 180 V 0.715783 2.308894 181 V 0.721284 2.252437 182 V 0.732985 2.302687 183 V 0.739652 2.326513 184 V 0.746516 2.353368 185 V 0.749546 2.347961 186 V 0.750750 2.243996 187 V 0.753032 2.261617 188 V 0.754614 2.233168 189 V 0.760089 2.260786 190 V 0.762305 2.309718 191 V 0.767631 2.266401 192 V 0.774996 2.211947 193 V 0.780962 2.134168 194 V 0.791655 2.234019 195 V 0.795511 2.119432 196 V 0.801093 2.206175 197 V 0.825191 2.269573 198 V 0.827431 2.290615 199 V 0.840366 2.241255 200 V 0.846059 2.267817 201 V 0.864820 2.216984 202 V 0.878318 2.254599 203 V 0.893244 2.215870 204 V 0.901349 2.271938 205 V 0.922980 2.285394 206 V 0.939827 2.290760 207 V 0.957103 2.237471 208 V 0.968270 2.339934 209 V 0.975399 2.294367 210 V 0.999848 2.385688 211 V 1.035188 2.364767 212 V 1.067550 2.480510 213 V 1.088069 2.439336 214 V 1.119056 2.487948 215 V 1.130002 2.467237 216 V 1.139812 2.514251 217 V 1.155052 2.494762 218 V 1.157679 2.478186 219 V 1.185868 2.488761 220 V 1.209757 2.419324 221 V 1.213595 2.443040 222 V 1.234901 2.481271 223 V 1.254493 2.502836 224 V 1.279602 2.544092 225 V 1.291376 2.488988 226 V 1.309832 2.574780 227 V 1.317934 2.547359 228 V 1.341185 2.531659 229 V 1.352775 2.575899 230 V 1.385333 2.654296 231 V 1.389131 2.702197 232 V 1.404916 2.635001 233 V 1.409411 2.649730 234 V 1.418642 2.687420 235 V 1.443138 2.722863 236 V 1.444320 2.694096 237 V 1.464746 2.685064 238 V 1.471387 2.747169 239 V 1.476479 2.683381 240 V 1.480286 2.698465 241 V 1.488793 2.719113 242 V 1.502665 2.767158 243 V 1.507072 2.805151 244 V 1.514551 2.776073 245 V 1.530775 2.823780 246 V 1.550116 2.888379 247 V 1.580726 3.032120 248 V 1.600986 3.004807 249 V 1.604548 3.025917 250 V 1.618389 3.110209 251 V 1.634962 3.206779 252 V 1.641538 3.240258 253 V 1.645641 3.271343 254 V 1.653721 3.323782 255 V 1.657308 3.190875 256 V 1.670140 3.201338 257 V 1.680205 3.232000 258 V 1.683345 3.214694 259 V 1.690891 3.187304 260 V 1.698026 3.256260 261 V 1.703870 3.258797 262 V 1.723605 3.253644 263 V 1.726448 3.284965 264 V 1.739110 3.353621 265 V 1.760506 3.285665 266 V 1.772095 3.393238 267 V 1.777508 3.418400 268 V 1.790012 3.262426 269 V 1.794512 3.305611 270 V 1.801299 3.229832 271 V 1.806949 3.337442 272 V 1.809254 3.287301 273 V 1.813331 3.190300 274 V 1.815759 3.228170 275 V 1.826861 3.180139 276 V 1.829030 3.219025 277 V 1.830695 3.189422 278 V 1.839489 3.132779 279 V 1.843195 2.984742 280 V 1.844286 2.942510 281 V 1.846197 2.991427 282 V 1.848808 3.193766 283 V 1.850053 3.198558 284 V 1.853760 3.133024 285 V 1.855900 3.253673 286 V 1.867349 3.264688 287 V 1.876322 3.241429 288 V 1.886797 3.250213 289 V 1.899161 3.274570 290 V 1.909676 3.299971 291 V 1.921618 3.336800 292 V 1.935860 3.381453 293 V 1.952221 3.351786 294 V 1.956779 3.365849 295 V 1.989393 3.325836 296 V 2.002248 3.262105 297 V 2.008015 3.223791 298 V 2.032379 3.232181 299 V 2.038616 3.367989 300 V 2.044209 3.176465 301 V 2.050419 3.192045 302 V 2.052847 3.256173 303 V 2.065533 3.317445 304 V 2.073341 3.265962 305 V 2.075943 3.127007 306 V 2.082497 3.412685 307 V 2.087377 3.458537 308 V 2.094266 3.276479 309 V 2.101685 3.309201 310 V 2.105815 3.320012 311 V 2.111134 3.440744 312 V 2.124841 3.243601 313 V 2.129703 3.438646 314 V 2.146503 3.334834 315 V 2.155925 3.352044 316 V 2.182774 3.346405 317 V 2.187897 3.577829 318 V 2.208168 3.402505 319 V 2.210525 3.484833 320 V 2.212778 3.575716 321 V 2.226958 3.543317 322 V 2.238971 3.585167 323 V 2.242204 3.606995 324 V 2.246731 3.595747 325 V 2.255103 3.620563 326 V 2.269756 3.597535 327 V 2.281017 3.598032 328 V 2.292598 3.601779 329 V 2.337377 3.609292 330 V 2.343172 3.592903 331 V 2.356812 3.603725 332 V 2.372981 3.658033 333 V 2.384651 3.612788 334 V 2.387825 3.665759 335 V 2.403098 3.692407 336 V 2.416778 3.747059 337 V 2.430439 3.745433 338 V 2.442913 3.821194 339 V 2.455165 3.745154 340 V 2.463017 3.773600 341 V 2.465609 3.714004 342 V 2.468878 3.630083 343 V 2.470359 3.811562 344 V 2.473673 3.714795 345 V 2.481635 3.844990 346 V 2.495453 3.889532 347 V 2.504093 3.870746 348 V 2.517976 3.811514 349 V 2.530532 3.885701 350 V 2.535566 3.832423 351 V 2.548358 3.799409 352 V 2.555986 3.874280 353 V 2.566407 3.792912 354 V 2.580150 3.831708 355 V 2.585835 3.871189 356 V 2.594948 3.831511 357 V 2.607471 3.887167 358 V 2.611885 3.875209 359 V 2.624142 3.864030 360 V 2.631727 3.889706 361 V 2.633195 3.945148 362 V 2.635189 3.901572 363 V 2.638307 3.915096 364 V 2.643009 3.924270 365 V 2.652402 3.971800 366 V 2.656003 3.929359 367 V 2.659858 3.914235 368 V 2.665410 4.020091 369 V 2.675238 3.990759 370 V 2.680616 4.006992 371 V 2.687833 3.983891 372 V 2.696320 3.935438 373 V 2.720643 4.063697 374 V 2.727680 4.014754 375 V 2.739704 4.111388 376 V 2.754391 4.134109 377 V 2.761921 4.220163 378 V 2.770875 4.098233 379 V 2.792433 4.240335 380 V 2.813053 4.286294 381 V 2.851930 4.340020 382 V 2.877999 4.373322 383 V 2.908666 4.765585 384 V 2.914718 4.747848 385 V 2.915969 4.767965 386 V 2.920183 4.732545 387 V 2.982392 4.804561 388 V 2.998412 4.784564 389 V 3.005722 4.789313 390 V 3.015614 4.812632 391 V 3.024102 4.827573 392 V 3.039889 4.837892 393 V 3.043184 4.756533 394 V 3.050507 4.758217 395 V 3.054187 4.796722 396 V 3.059309 4.748324 397 V 3.068846 4.811835 398 V 3.069281 4.777628 399 V 3.120790 4.908241 400 V 3.131796 4.933792 401 V 3.139491 4.928010 402 V 3.152583 4.915861 403 V 3.184680 4.898076 404 V 3.198593 4.924143 405 V 3.200951 4.948445 406 V 3.206282 4.975404 407 V 3.210130 4.977197 408 V 3.214668 4.977816 409 V 3.221821 4.958334 410 V 3.231633 4.940470 411 V 3.286225 5.011148 412 V 3.290081 5.011715 413 V 3.297972 5.039118 414 V 3.300103 5.030895 415 V 3.310892 5.043274 416 V 3.330456 5.050361 417 V 3.343799 5.060597 418 V 3.359750 5.063864 419 V 4.016149 10.093401 420 V 4.041313 10.143781 421 V 4.047828 10.135311 422 V 4.056608 10.163476 423 V 4.191037 10.234434 424 V 4.202681 10.246327 425 V 4.213077 10.339722 426 V 4.218738 10.247417 427 V 4.266705 10.937551 428 V 4.335822 10.244789 429 V 4.350573 10.254733 430 V 4.359046 10.267882 431 V 4.364954 10.309505 432 V 4.492364 10.559385 433 V 4.499847 10.545565 434 V 4.550525 10.714067 435 V 4.634077 11.264607 Total kinetic energy from orbitals= 6.832641738605D+02 ******************************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: Ammonium Ion MO analysis Storage needed: 576590 in NPA, 761029 in NBO ( 917489425 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99947 0.00000 2 N 1 S Val( 2S) 1.12966 0.00000 3 N 1 S Ryd( 3S) 0.00052 0.00000 4 N 1 S Ryd( 4S) 0.00006 0.00000 5 N 1 px Val( 2p) 1.27743 0.00000 6 N 1 px Ryd( 3p) 0.00161 0.00000 7 N 1 py Val( 2p) 1.27476 0.00000 8 N 1 py Ryd( 3p) 0.00135 0.00000 9 N 1 pz Val( 2p) 1.27318 0.00000 10 N 1 pz Ryd( 3p) 0.00148 0.00000 11 N 1 dxy Ryd( 3d) 0.00068 0.00000 12 N 1 dxz Ryd( 3d) 0.00062 0.00000 13 N 1 dyz Ryd( 3d) 0.00067 0.00000 14 N 1 dx2y2 Ryd( 3d) 0.00064 0.00000 15 N 1 dz2 Ryd( 3d) 0.00071 0.00000 16 C 2 S Cor( 1S) 1.99934 0.00000 17 C 2 S Val( 2S) 1.05223 0.00000 18 C 2 S Ryd( 3S) 0.00176 0.00000 19 C 2 S Ryd( 4S) 0.00005 0.00000 20 C 2 px Val( 2p) 0.99029 0.00000 21 C 2 px Ryd( 3p) 0.00323 0.00000 22 C 2 py Val( 2p) 1.13252 0.00000 23 C 2 py Ryd( 3p) 0.00326 0.00000 24 C 2 pz Val( 2p) 1.30202 0.00000 25 C 2 pz Ryd( 3p) 0.00532 0.00000 26 C 2 dxy Ryd( 3d) 0.00079 0.00000 27 C 2 dxz Ryd( 3d) 0.00057 0.00000 28 C 2 dyz Ryd( 3d) 0.00064 0.00000 29 C 2 dx2y2 Ryd( 3d) 0.00100 0.00000 30 C 2 dz2 Ryd( 3d) 0.00121 0.00000 31 C 3 S Cor( 1S) 1.99935 0.00000 32 C 3 S Val( 2S) 1.08891 0.00000 33 C 3 S Ryd( 3S) 0.00157 0.00000 34 C 3 S Ryd( 4S) 0.00003 0.00000 35 C 3 px Val( 2p) 1.08251 0.00000 36 C 3 px Ryd( 3p) 0.00293 0.00000 37 C 3 py Val( 2p) 1.26278 0.00000 38 C 3 py Ryd( 3p) 0.00213 0.00000 39 C 3 pz Val( 2p) 1.33887 0.00000 40 C 3 pz Ryd( 3p) 0.00303 0.00000 41 C 3 dxy Ryd( 3d) 0.00059 0.00000 42 C 3 dxz Ryd( 3d) 0.00047 0.00000 43 C 3 dyz Ryd( 3d) 0.00052 0.00000 44 C 3 dx2y2 Ryd( 3d) 0.00087 0.00000 45 C 3 dz2 Ryd( 3d) 0.00110 0.00000 46 H 4 S Val( 1S) 0.62069 0.00000 47 H 4 S Ryd( 2S) 0.00090 0.00000 48 H 4 px Ryd( 2p) 0.00009 0.00000 49 H 4 py Ryd( 2p) 0.00006 0.00000 50 H 4 pz Ryd( 2p) 0.00050 0.00000 51 H 5 S Val( 1S) 0.62507 0.00000 52 H 5 S Ryd( 2S) 0.00093 0.00000 53 H 5 px Ryd( 2p) 0.00010 0.00000 54 H 5 py Ryd( 2p) 0.00039 0.00000 55 H 5 pz Ryd( 2p) 0.00016 0.00000 56 C 6 S Cor( 1S) 1.99940 0.00000 57 C 6 S Val( 2S) 1.09975 0.00000 58 C 6 S Ryd( 3S) 0.00132 0.00000 59 C 6 S Ryd( 4S) 0.00003 0.00000 60 C 6 px Val( 2p) 1.05347 0.00000 61 C 6 px Ryd( 3p) 0.00232 0.00000 62 C 6 py Val( 2p) 1.24800 0.00000 63 C 6 py Ryd( 3p) 0.00194 0.00000 64 C 6 pz Val( 2p) 1.34579 0.00000 65 C 6 pz Ryd( 3p) 0.00346 0.00000 66 C 6 dxy Ryd( 3d) 0.00069 0.00000 67 C 6 dxz Ryd( 3d) 0.00053 0.00000 68 C 6 dyz Ryd( 3d) 0.00051 0.00000 69 C 6 dx2y2 Ryd( 3d) 0.00089 0.00000 70 C 6 dz2 Ryd( 3d) 0.00110 0.00000 71 H 7 S Val( 1S) 0.61486 0.00000 72 H 7 S Ryd( 2S) 0.00125 0.00000 73 H 7 px Ryd( 2p) 0.00011 0.00000 74 H 7 py Ryd( 2p) 0.00041 0.00000 75 H 7 pz Ryd( 2p) 0.00015 0.00000 76 H 8 S Val( 1S) 0.62717 0.00000 77 H 8 S Ryd( 2S) 0.00158 0.00000 78 H 8 px Ryd( 2p) 0.00011 0.00000 79 H 8 py Ryd( 2p) 0.00012 0.00000 80 H 8 pz Ryd( 2p) 0.00051 0.00000 81 C 9 S Cor( 1S) 1.99948 0.00000 82 C 9 S Val( 2S) 1.20639 0.00000 83 C 9 S Ryd( 3S) 0.00049 0.00000 84 C 9 S Ryd( 4S) 0.00002 0.00000 85 C 9 px Val( 2p) 1.14994 0.00000 86 C 9 px Ryd( 3p) 0.00164 0.00000 87 C 9 py Val( 2p) 1.39476 0.00000 88 C 9 py Ryd( 3p) 0.00204 0.00000 89 C 9 pz Val( 2p) 1.39512 0.00000 90 C 9 pz Ryd( 3p) 0.00172 0.00000 91 C 9 dxy Ryd( 3d) 0.00077 0.00000 92 C 9 dxz Ryd( 3d) 0.00049 0.00000 93 C 9 dyz Ryd( 3d) 0.00048 0.00000 94 C 9 dx2y2 Ryd( 3d) 0.00059 0.00000 95 C 9 dz2 Ryd( 3d) 0.00089 0.00000 96 H 10 S Val( 1S) 0.61120 0.00000 97 H 10 S Ryd( 2S) 0.00126 0.00000 98 H 10 px Ryd( 2p) 0.00011 0.00000 99 H 10 py Ryd( 2p) 0.00042 0.00000 100 H 10 pz Ryd( 2p) 0.00016 0.00000 101 H 11 S Val( 1S) 0.61143 0.00000 102 H 11 S Ryd( 2S) 0.00127 0.00000 103 H 11 px Ryd( 2p) 0.00010 0.00000 104 H 11 py Ryd( 2p) 0.00008 0.00000 105 H 11 pz Ryd( 2p) 0.00051 0.00000 106 H 12 S Val( 1S) 0.60305 0.00000 107 H 12 S Ryd( 2S) 0.00048 0.00000 108 H 12 px Ryd( 2p) 0.00020 0.00000 109 H 12 py Ryd( 2p) 0.00030 0.00000 110 H 12 pz Ryd( 2p) 0.00015 0.00000 111 H 13 S Val( 1S) 0.61430 0.00000 112 H 13 S Ryd( 2S) 0.00069 0.00000 113 H 13 px Ryd( 2p) 0.00011 0.00000 114 H 13 py Ryd( 2p) 0.00041 0.00000 115 H 13 pz Ryd( 2p) 0.00016 0.00000 116 H 14 S Val( 1S) 0.61449 0.00000 117 H 14 S Ryd( 2S) 0.00068 0.00000 118 H 14 px Ryd( 2p) 0.00009 0.00000 119 H 14 py Ryd( 2p) 0.00008 0.00000 120 H 14 pz Ryd( 2p) 0.00049 0.00000 121 C 15 S Cor( 1S) 1.99930 0.00000 122 C 15 S Val( 2S) 1.04316 0.00000 123 C 15 S Ryd( 3S) 0.00199 0.00000 124 C 15 S Ryd( 4S) 0.00005 0.00000 125 C 15 px Val( 2p) 1.21395 0.00000 126 C 15 px Ryd( 3p) 0.00253 0.00000 127 C 15 py Val( 2p) 0.92460 0.00000 128 C 15 py Ryd( 3p) 0.00391 0.00000 129 C 15 pz Val( 2p) 1.31261 0.00000 130 C 15 pz Ryd( 3p) 0.00594 0.00000 131 C 15 dxy Ryd( 3d) 0.00089 0.00000 132 C 15 dxz Ryd( 3d) 0.00059 0.00000 133 C 15 dyz Ryd( 3d) 0.00065 0.00000 134 C 15 dx2y2 Ryd( 3d) 0.00081 0.00000 135 C 15 dz2 Ryd( 3d) 0.00115 0.00000 136 C 16 S Cor( 1S) 1.99934 0.00000 137 C 16 S Val( 2S) 1.08781 0.00000 138 C 16 S Ryd( 3S) 0.00157 0.00000 139 C 16 S Ryd( 4S) 0.00003 0.00000 140 C 16 px Val( 2p) 1.23441 0.00000 141 C 16 px Ryd( 3p) 0.00222 0.00000 142 C 16 py Val( 2p) 1.09333 0.00000 143 C 16 py Ryd( 3p) 0.00302 0.00000 144 C 16 pz Val( 2p) 1.35125 0.00000 145 C 16 pz Ryd( 3p) 0.00338 0.00000 146 C 16 dxy Ryd( 3d) 0.00087 0.00000 147 C 16 dxz Ryd( 3d) 0.00057 0.00000 148 C 16 dyz Ryd( 3d) 0.00050 0.00000 149 C 16 dx2y2 Ryd( 3d) 0.00064 0.00000 150 C 16 dz2 Ryd( 3d) 0.00107 0.00000 151 H 17 S Val( 1S) 0.61314 0.00000 152 H 17 S Ryd( 2S) 0.00117 0.00000 153 H 17 px Ryd( 2p) 0.00009 0.00000 154 H 17 py Ryd( 2p) 0.00008 0.00000 155 H 17 pz Ryd( 2p) 0.00049 0.00000 156 H 18 S Val( 1S) 0.63133 0.00000 157 H 18 S Ryd( 2S) 0.00095 0.00000 158 H 18 px Ryd( 2p) 0.00042 0.00000 159 H 18 py Ryd( 2p) 0.00014 0.00000 160 H 18 pz Ryd( 2p) 0.00030 0.00000 161 C 19 S Cor( 1S) 1.99940 0.00000 162 C 19 S Val( 2S) 1.09836 0.00000 163 C 19 S Ryd( 3S) 0.00137 0.00000 164 C 19 S Ryd( 4S) 0.00003 0.00000 165 C 19 px Val( 2p) 1.23234 0.00000 166 C 19 px Ryd( 3p) 0.00207 0.00000 167 C 19 py Val( 2p) 1.06761 0.00000 168 C 19 py Ryd( 3p) 0.00217 0.00000 169 C 19 pz Val( 2p) 1.34769 0.00000 170 C 19 pz Ryd( 3p) 0.00354 0.00000 171 C 19 dxy Ryd( 3d) 0.00082 0.00000 172 C 19 dxz Ryd( 3d) 0.00062 0.00000 173 C 19 dyz Ryd( 3d) 0.00052 0.00000 174 C 19 dx2y2 Ryd( 3d) 0.00075 0.00000 175 C 19 dz2 Ryd( 3d) 0.00103 0.00000 176 H 20 S Val( 1S) 0.62301 0.00000 177 H 20 S Ryd( 2S) 0.00150 0.00000 178 H 20 px Ryd( 2p) 0.00035 0.00000 179 H 20 py Ryd( 2p) 0.00022 0.00000 180 H 20 pz Ryd( 2p) 0.00027 0.00000 181 H 21 S Val( 1S) 0.61338 0.00000 182 H 21 S Ryd( 2S) 0.00121 0.00000 183 H 21 px Ryd( 2p) 0.00009 0.00000 184 H 21 py Ryd( 2p) 0.00009 0.00000 185 H 21 pz Ryd( 2p) 0.00050 0.00000 186 C 22 S Cor( 1S) 1.99948 0.00000 187 C 22 S Val( 2S) 1.20626 0.00000 188 C 22 S Ryd( 3S) 0.00048 0.00000 189 C 22 S Ryd( 4S) 0.00002 0.00000 190 C 22 px Val( 2p) 1.24798 0.00000 191 C 22 px Ryd( 3p) 0.00152 0.00000 192 C 22 py Val( 2p) 1.29310 0.00000 193 C 22 py Ryd( 3p) 0.00215 0.00000 194 C 22 pz Val( 2p) 1.39873 0.00000 195 C 22 pz Ryd( 3p) 0.00176 0.00000 196 C 22 dxy Ryd( 3d) 0.00058 0.00000 197 C 22 dxz Ryd( 3d) 0.00056 0.00000 198 C 22 dyz Ryd( 3d) 0.00049 0.00000 199 C 22 dx2y2 Ryd( 3d) 0.00076 0.00000 200 C 22 dz2 Ryd( 3d) 0.00083 0.00000 201 H 23 S Val( 1S) 0.61199 0.00000 202 H 23 S Ryd( 2S) 0.00117 0.00000 203 H 23 px Ryd( 2p) 0.00036 0.00000 204 H 23 py Ryd( 2p) 0.00015 0.00000 205 H 23 pz Ryd( 2p) 0.00017 0.00000 206 H 24 S Val( 1S) 0.61092 0.00000 207 H 24 S Ryd( 2S) 0.00125 0.00000 208 H 24 px Ryd( 2p) 0.00009 0.00000 209 H 24 py Ryd( 2p) 0.00009 0.00000 210 H 24 pz Ryd( 2p) 0.00050 0.00000 211 H 25 S Val( 1S) 0.60297 0.00000 212 H 25 S Ryd( 2S) 0.00048 0.00000 213 H 25 px Ryd( 2p) 0.00011 0.00000 214 H 25 py Ryd( 2p) 0.00039 0.00000 215 H 25 pz Ryd( 2p) 0.00015 0.00000 216 H 26 S Val( 1S) 0.61425 0.00000 217 H 26 S Ryd( 2S) 0.00067 0.00000 218 H 26 px Ryd( 2p) 0.00036 0.00000 219 H 26 py Ryd( 2p) 0.00014 0.00000 220 H 26 pz Ryd( 2p) 0.00017 0.00000 221 H 27 S Val( 1S) 0.61428 0.00000 222 H 27 S Ryd( 2S) 0.00070 0.00000 223 H 27 px Ryd( 2p) 0.00009 0.00000 224 H 27 py Ryd( 2p) 0.00009 0.00000 225 H 27 pz Ryd( 2p) 0.00049 0.00000 226 C 28 S Cor( 1S) 1.99930 0.00000 227 C 28 S Val( 2S) 1.04183 0.00000 228 C 28 S Ryd( 3S) 0.00174 0.00000 229 C 28 S Ryd( 4S) 0.00005 0.00000 230 C 28 px Val( 2p) 0.92343 0.00000 231 C 28 px Ryd( 3p) 0.00326 0.00000 232 C 28 py Val( 2p) 1.25268 0.00000 233 C 28 py Ryd( 3p) 0.00497 0.00000 234 C 28 pz Val( 2p) 1.24942 0.00000 235 C 28 pz Ryd( 3p) 0.00348 0.00000 236 C 28 dxy Ryd( 3d) 0.00101 0.00000 237 C 28 dxz Ryd( 3d) 0.00057 0.00000 238 C 28 dyz Ryd( 3d) 0.00062 0.00000 239 C 28 dx2y2 Ryd( 3d) 0.00079 0.00000 240 C 28 dz2 Ryd( 3d) 0.00107 0.00000 241 C 29 S Cor( 1S) 1.99934 0.00000 242 C 29 S Val( 2S) 1.09229 0.00000 243 C 29 S Ryd( 3S) 0.00150 0.00000 244 C 29 S Ryd( 4S) 0.00003 0.00000 245 C 29 px Val( 2p) 1.13248 0.00000 246 C 29 px Ryd( 3p) 0.00262 0.00000 247 C 29 py Val( 2p) 1.28934 0.00000 248 C 29 py Ryd( 3p) 0.00378 0.00000 249 C 29 pz Val( 2p) 1.25673 0.00000 250 C 29 pz Ryd( 3p) 0.00249 0.00000 251 C 29 dxy Ryd( 3d) 0.00089 0.00000 252 C 29 dxz Ryd( 3d) 0.00045 0.00000 253 C 29 dyz Ryd( 3d) 0.00068 0.00000 254 C 29 dx2y2 Ryd( 3d) 0.00060 0.00000 255 C 29 dz2 Ryd( 3d) 0.00098 0.00000 256 H 30 S Val( 1S) 0.61444 0.00000 257 H 30 S Ryd( 2S) 0.00102 0.00000 258 H 30 px Ryd( 2p) 0.00006 0.00000 259 H 30 py Ryd( 2p) 0.00016 0.00000 260 H 30 pz Ryd( 2p) 0.00043 0.00000 261 H 31 S Val( 1S) 0.65199 0.00000 262 H 31 S Ryd( 2S) 0.00149 0.00000 263 H 31 px Ryd( 2p) 0.00024 0.00000 264 H 31 py Ryd( 2p) 0.00047 0.00000 265 H 31 pz Ryd( 2p) 0.00013 0.00000 266 C 32 S Cor( 1S) 1.99940 0.00000 267 C 32 S Val( 2S) 1.10026 0.00000 268 C 32 S Ryd( 3S) 0.00131 0.00000 269 C 32 S Ryd( 4S) 0.00003 0.00000 270 C 32 px Val( 2p) 1.10695 0.00000 271 C 32 px Ryd( 3p) 0.00170 0.00000 272 C 32 py Val( 2p) 1.28196 0.00000 273 C 32 py Ryd( 3p) 0.00335 0.00000 274 C 32 pz Val( 2p) 1.25884 0.00000 275 C 32 pz Ryd( 3p) 0.00236 0.00000 276 C 32 dxy Ryd( 3d) 0.00095 0.00000 277 C 32 dxz Ryd( 3d) 0.00047 0.00000 278 C 32 dyz Ryd( 3d) 0.00067 0.00000 279 C 32 dx2y2 Ryd( 3d) 0.00062 0.00000 280 C 32 dz2 Ryd( 3d) 0.00105 0.00000 281 H 33 S Val( 1S) 0.61211 0.00000 282 H 33 S Ryd( 2S) 0.00111 0.00000 283 H 33 px Ryd( 2p) 0.00021 0.00000 284 H 33 py Ryd( 2p) 0.00039 0.00000 285 H 33 pz Ryd( 2p) 0.00008 0.00000 286 H 34 S Val( 1S) 0.62736 0.00000 287 H 34 S Ryd( 2S) 0.00134 0.00000 288 H 34 px Ryd( 2p) 0.00017 0.00000 289 H 34 py Ryd( 2p) 0.00019 0.00000 290 H 34 pz Ryd( 2p) 0.00044 0.00000 291 C 35 S Cor( 1S) 1.99948 0.00000 292 C 35 S Val( 2S) 1.20645 0.00000 293 C 35 S Ryd( 3S) 0.00048 0.00000 294 C 35 S Ryd( 4S) 0.00002 0.00000 295 C 35 px Val( 2p) 1.37377 0.00000 296 C 35 px Ryd( 3p) 0.00233 0.00000 297 C 35 py Val( 2p) 1.29768 0.00000 298 C 35 py Ryd( 3p) 0.00152 0.00000 299 C 35 pz Val( 2p) 1.26842 0.00000 300 C 35 pz Ryd( 3p) 0.00151 0.00000 301 C 35 dxy Ryd( 3d) 0.00067 0.00000 302 C 35 dxz Ryd( 3d) 0.00024 0.00000 303 C 35 dyz Ryd( 3d) 0.00058 0.00000 304 C 35 dx2y2 Ryd( 3d) 0.00072 0.00000 305 C 35 dz2 Ryd( 3d) 0.00102 0.00000 306 H 36 S Val( 1S) 0.61181 0.00000 307 H 36 S Ryd( 2S) 0.00123 0.00000 308 H 36 px Ryd( 2p) 0.00021 0.00000 309 H 36 py Ryd( 2p) 0.00039 0.00000 310 H 36 pz Ryd( 2p) 0.00008 0.00000 311 H 37 S Val( 1S) 0.61182 0.00000 312 H 37 S Ryd( 2S) 0.00127 0.00000 313 H 37 px Ryd( 2p) 0.00009 0.00000 314 H 37 py Ryd( 2p) 0.00017 0.00000 315 H 37 pz Ryd( 2p) 0.00042 0.00000 316 H 38 S Val( 1S) 0.60312 0.00000 317 H 38 S Ryd( 2S) 0.00049 0.00000 318 H 38 px Ryd( 2p) 0.00047 0.00000 319 H 38 py Ryd( 2p) 0.00009 0.00000 320 H 38 pz Ryd( 2p) 0.00010 0.00000 321 H 39 S Val( 1S) 0.61423 0.00000 322 H 39 S Ryd( 2S) 0.00070 0.00000 323 H 39 px Ryd( 2p) 0.00020 0.00000 324 H 39 py Ryd( 2p) 0.00039 0.00000 325 H 39 pz Ryd( 2p) 0.00008 0.00000 326 H 40 S Val( 1S) 0.61445 0.00000 327 H 40 S Ryd( 2S) 0.00068 0.00000 328 H 40 px Ryd( 2p) 0.00008 0.00000 329 H 40 py Ryd( 2p) 0.00017 0.00000 330 H 40 pz Ryd( 2p) 0.00042 0.00000 331 C 41 S Cor( 1S) 1.99932 0.00000 332 C 41 S Val( 2S) 1.04294 0.00000 333 C 41 S Ryd( 3S) 0.00197 0.00000 334 C 41 S Ryd( 4S) 0.00005 0.00000 335 C 41 px Val( 2p) 1.25030 0.00000 336 C 41 px Ryd( 3p) 0.00403 0.00000 337 C 41 py Val( 2p) 1.26374 0.00000 338 C 41 py Ryd( 3p) 0.00343 0.00000 339 C 41 pz Val( 2p) 0.93402 0.00000 340 C 41 pz Ryd( 3p) 0.00362 0.00000 341 C 41 dxy Ryd( 3d) 0.00057 0.00000 342 C 41 dxz Ryd( 3d) 0.00091 0.00000 343 C 41 dyz Ryd( 3d) 0.00071 0.00000 344 C 41 dx2y2 Ryd( 3d) 0.00088 0.00000 345 C 41 dz2 Ryd( 3d) 0.00099 0.00000 346 C 42 S Cor( 1S) 1.99933 0.00000 347 C 42 S Val( 2S) 1.08510 0.00000 348 C 42 S Ryd( 3S) 0.00187 0.00000 349 C 42 S Ryd( 4S) 0.00003 0.00000 350 C 42 px Val( 2p) 1.27391 0.00000 351 C 42 px Ryd( 3p) 0.00317 0.00000 352 C 42 py Val( 2p) 1.26860 0.00000 353 C 42 py Ryd( 3p) 0.00312 0.00000 354 C 42 pz Val( 2p) 1.14801 0.00000 355 C 42 pz Ryd( 3p) 0.00281 0.00000 356 C 42 dxy Ryd( 3d) 0.00059 0.00000 357 C 42 dxz Ryd( 3d) 0.00084 0.00000 358 C 42 dyz Ryd( 3d) 0.00065 0.00000 359 C 42 dx2y2 Ryd( 3d) 0.00086 0.00000 360 C 42 dz2 Ryd( 3d) 0.00078 0.00000 361 H 43 S Val( 1S) 0.61547 0.00000 362 H 43 S Ryd( 2S) 0.00110 0.00000 363 H 43 px Ryd( 2p) 0.00013 0.00000 364 H 43 py Ryd( 2p) 0.00043 0.00000 365 H 43 pz Ryd( 2p) 0.00009 0.00000 366 H 44 S Val( 1S) 0.63570 0.00000 367 H 44 S Ryd( 2S) 0.00127 0.00000 368 H 44 px Ryd( 2p) 0.00042 0.00000 369 H 44 py Ryd( 2p) 0.00020 0.00000 370 H 44 pz Ryd( 2p) 0.00015 0.00000 371 C 45 S Cor( 1S) 1.99940 0.00000 372 C 45 S Val( 2S) 1.09647 0.00000 373 C 45 S Ryd( 3S) 0.00138 0.00000 374 C 45 S Ryd( 4S) 0.00003 0.00000 375 C 45 px Val( 2p) 1.26870 0.00000 376 C 45 px Ryd( 3p) 0.00360 0.00000 377 C 45 py Val( 2p) 1.26241 0.00000 378 C 45 py Ryd( 3p) 0.00333 0.00000 379 C 45 pz Val( 2p) 1.11677 0.00000 380 C 45 pz Ryd( 3p) 0.00147 0.00000 381 C 45 dxy Ryd( 3d) 0.00059 0.00000 382 C 45 dxz Ryd( 3d) 0.00088 0.00000 383 C 45 dyz Ryd( 3d) 0.00065 0.00000 384 C 45 dx2y2 Ryd( 3d) 0.00091 0.00000 385 C 45 dz2 Ryd( 3d) 0.00070 0.00000 386 H 46 S Val( 1S) 0.62283 0.00000 387 H 46 S Ryd( 2S) 0.00123 0.00000 388 H 46 px Ryd( 2p) 0.00041 0.00000 389 H 46 py Ryd( 2p) 0.00016 0.00000 390 H 46 pz Ryd( 2p) 0.00019 0.00000 391 H 47 S Val( 1S) 0.61791 0.00000 392 H 47 S Ryd( 2S) 0.00162 0.00000 393 H 47 px Ryd( 2p) 0.00017 0.00000 394 H 47 py Ryd( 2p) 0.00045 0.00000 395 H 47 pz Ryd( 2p) 0.00016 0.00000 396 C 48 S Cor( 1S) 1.99948 0.00000 397 C 48 S Val( 2S) 1.20616 0.00000 398 C 48 S Ryd( 3S) 0.00047 0.00000 399 C 48 S Ryd( 4S) 0.00002 0.00000 400 C 48 px Val( 2p) 1.27864 0.00000 401 C 48 px Ryd( 3p) 0.00151 0.00000 402 C 48 py Val( 2p) 1.26528 0.00000 403 C 48 py Ryd( 3p) 0.00147 0.00000 404 C 48 pz Val( 2p) 1.39551 0.00000 405 C 48 pz Ryd( 3p) 0.00243 0.00000 406 C 48 dxy Ryd( 3d) 0.00053 0.00000 407 C 48 dxz Ryd( 3d) 0.00057 0.00000 408 C 48 dyz Ryd( 3d) 0.00033 0.00000 409 C 48 dx2y2 Ryd( 3d) 0.00087 0.00000 410 C 48 dz2 Ryd( 3d) 0.00092 0.00000 411 H 49 S Val( 1S) 0.61017 0.00000 412 H 49 S Ryd( 2S) 0.00122 0.00000 413 H 49 px Ryd( 2p) 0.00040 0.00000 414 H 49 py Ryd( 2p) 0.00010 0.00000 415 H 49 pz Ryd( 2p) 0.00018 0.00000 416 H 50 S Val( 1S) 0.61153 0.00000 417 H 50 S Ryd( 2S) 0.00124 0.00000 418 H 50 px Ryd( 2p) 0.00014 0.00000 419 H 50 py Ryd( 2p) 0.00042 0.00000 420 H 50 pz Ryd( 2p) 0.00013 0.00000 421 H 51 S Val( 1S) 0.60291 0.00000 422 H 51 S Ryd( 2S) 0.00048 0.00000 423 H 51 px Ryd( 2p) 0.00009 0.00000 424 H 51 py Ryd( 2p) 0.00008 0.00000 425 H 51 pz Ryd( 2p) 0.00049 0.00000 426 H 52 S Val( 1S) 0.61434 0.00000 427 H 52 S Ryd( 2S) 0.00067 0.00000 428 H 52 px Ryd( 2p) 0.00039 0.00000 429 H 52 py Ryd( 2p) 0.00010 0.00000 430 H 52 pz Ryd( 2p) 0.00017 0.00000 431 H 53 S Val( 1S) 0.61448 0.00000 432 H 53 S Ryd( 2S) 0.00068 0.00000 433 H 53 px Ryd( 2p) 0.00014 0.00000 434 H 53 py Ryd( 2p) 0.00041 0.00000 435 H 53 pz Ryd( 2p) 0.00012 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.03715 1.99947 4.95504 0.00835 6.96285 C 2 -0.49422 1.99934 4.47706 0.01781 6.49422 C 3 -0.78565 1.99935 4.77307 0.01323 6.78565 H 4 0.37777 0.00000 0.62069 0.00155 0.62223 H 5 0.37336 0.00000 0.62507 0.00157 0.62664 C 6 -0.75921 1.99940 4.74701 0.01280 6.75921 H 7 0.38321 0.00000 0.61486 0.00192 0.61679 H 8 0.37052 0.00000 0.62717 0.00231 0.62948 C 9 -1.15482 1.99948 5.14622 0.00912 7.15482 H 10 0.38686 0.00000 0.61120 0.00194 0.61314 H 11 0.38662 0.00000 0.61143 0.00195 0.61338 H 12 0.39581 0.00000 0.60305 0.00114 0.60419 H 13 0.38434 0.00000 0.61430 0.00136 0.61566 H 14 0.38416 0.00000 0.61449 0.00135 0.61584 C 15 -0.51213 1.99930 4.49432 0.01851 6.51213 C 16 -0.78001 1.99934 4.76680 0.01387 6.78001 H 17 0.38502 0.00000 0.61314 0.00183 0.61498 H 18 0.36686 0.00000 0.63133 0.00182 0.63314 C 19 -0.75831 1.99940 4.74600 0.01291 6.75831 H 20 0.37466 0.00000 0.62301 0.00233 0.62534 H 21 0.38473 0.00000 0.61338 0.00189 0.61527 C 22 -1.15469 1.99948 5.14607 0.00914 7.15469 H 23 0.38616 0.00000 0.61199 0.00185 0.61384 H 24 0.38715 0.00000 0.61092 0.00193 0.61285 H 25 0.39590 0.00000 0.60297 0.00114 0.60410 H 26 0.38441 0.00000 0.61425 0.00134 0.61559 H 27 0.38435 0.00000 0.61428 0.00137 0.61565 C 28 -0.48422 1.99930 4.46736 0.01756 6.48422 C 29 -0.78420 1.99934 4.77083 0.01402 6.78420 H 30 0.38389 0.00000 0.61444 0.00167 0.61611 H 31 0.34567 0.00000 0.65199 0.00234 0.65433 C 32 -0.75993 1.99940 4.74802 0.01251 6.75993 H 33 0.38609 0.00000 0.61211 0.00180 0.61391 H 34 0.37051 0.00000 0.62736 0.00213 0.62949 C 35 -1.15488 1.99948 5.14631 0.00909 7.15488 H 36 0.38628 0.00000 0.61181 0.00191 0.61372 H 37 0.38623 0.00000 0.61182 0.00195 0.61377 H 38 0.39574 0.00000 0.60312 0.00114 0.60426 H 39 0.38440 0.00000 0.61423 0.00137 0.61560 H 40 0.38421 0.00000 0.61445 0.00134 0.61579 C 41 -0.50749 1.99932 4.49101 0.01716 6.50749 C 42 -0.78967 1.99933 4.77561 0.01473 6.78967 H 43 0.38278 0.00000 0.61547 0.00175 0.61722 H 44 0.36227 0.00000 0.63570 0.00203 0.63773 C 45 -0.75728 1.99940 4.74434 0.01354 6.75728 H 46 0.37518 0.00000 0.62283 0.00199 0.62482 H 47 0.37969 0.00000 0.61791 0.00240 0.62031 C 48 -1.15419 1.99948 5.14559 0.00912 7.15419 H 49 0.38793 0.00000 0.61017 0.00190 0.61207 H 50 0.38654 0.00000 0.61153 0.00193 0.61346 H 51 0.39596 0.00000 0.60291 0.00113 0.60404 H 52 0.38432 0.00000 0.61434 0.00134 0.61568 H 53 0.38417 0.00000 0.61448 0.00135 0.61583 ======================================================================= * Total * 1.00000 33.98962 103.72484 0.28555 138.00000 Natural Population -------------------------------------------------------- Core 33.98962 ( 99.9695% of 34) Valence 103.72484 ( 99.7354% of 104) Natural Minimal Basis 137.71445 ( 99.7931% of 138) Natural Rydberg Basis 0.28555 ( 0.2069% of 138) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.13)2p( 3.83) C 2 [core]2S( 1.05)2p( 3.42)3p( 0.01) C 3 [core]2S( 1.09)2p( 3.68)3p( 0.01) H 4 1S( 0.62) H 5 1S( 0.63) C 6 [core]2S( 1.10)2p( 3.65)3p( 0.01) H 7 1S( 0.61) H 8 1S( 0.63) C 9 [core]2S( 1.21)2p( 3.94)3p( 0.01) H 10 1S( 0.61) H 11 1S( 0.61) H 12 1S( 0.60) H 13 1S( 0.61) H 14 1S( 0.61) C 15 [core]2S( 1.04)2p( 3.45)3p( 0.01) C 16 [core]2S( 1.09)2p( 3.68)3p( 0.01) H 17 1S( 0.61) H 18 1S( 0.63) C 19 [core]2S( 1.10)2p( 3.65)3p( 0.01) H 20 1S( 0.62) H 21 1S( 0.61) C 22 [core]2S( 1.21)2p( 3.94)3p( 0.01) H 23 1S( 0.61) H 24 1S( 0.61) H 25 1S( 0.60) H 26 1S( 0.61) H 27 1S( 0.61) C 28 [core]2S( 1.04)2p( 3.43)3p( 0.01) C 29 [core]2S( 1.09)2p( 3.68)3p( 0.01) H 30 1S( 0.61) H 31 1S( 0.65) C 32 [core]2S( 1.10)2p( 3.65)3p( 0.01) H 33 1S( 0.61) H 34 1S( 0.63) C 35 [core]2S( 1.21)2p( 3.94)3p( 0.01) H 36 1S( 0.61) H 37 1S( 0.61) H 38 1S( 0.60) H 39 1S( 0.61) H 40 1S( 0.61) C 41 [core]2S( 1.04)2p( 3.45)3p( 0.01) C 42 [core]2S( 1.09)2p( 3.69)3p( 0.01) H 43 1S( 0.62) H 44 1S( 0.64) C 45 [core]2S( 1.10)2p( 3.65)3p( 0.01) H 46 1S( 0.62) H 47 1S( 0.62) C 48 [core]2S( 1.21)2p( 3.94)3p( 0.01) H 49 1S( 0.61) H 50 1S( 0.61) H 51 1S( 0.60) H 52 1S( 0.61) H 53 1S( 0.61) 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) 1.90 137.03536 0.96464 17 52 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 33.98961 ( 99.969% of 34) Valence Lewis 103.04576 ( 99.082% of 104) ================== ============================ Total Lewis 137.03536 ( 99.301% of 138) ----------------------------------------------------- Valence non-Lewis 0.77606 ( 0.562% of 138) Rydberg non-Lewis 0.18858 ( 0.137% of 138) ================== ============================ Total non-Lewis 0.96464 ( 0.699% of 138) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97660) BD ( 1) N 1 - C 2 ( 62.32%) 0.7895* N 1 s( 25.09%)p 2.99( 74.90%)d 0.00( 0.02%) 0.0000 0.5009 -0.0008 0.0004 0.4979 -0.0072 -0.6162 -0.0033 -0.3482 -0.0038 -0.0097 -0.0055 0.0066 -0.0023 -0.0036 ( 37.68%) 0.6138* C 2 s( 22.34%)p 3.47( 77.57%)d 0.00( 0.09%) 0.0002 0.4722 -0.0207 0.0034 -0.4939 -0.0198 0.6357 0.0146 0.3564 0.0076 -0.0201 -0.0116 0.0156 -0.0051 -0.0078 2. (1.97679) BD ( 1) N 1 - C 15 ( 61.91%) 0.7868* N 1 s( 25.00%)p 3.00( 74.98%)d 0.00( 0.02%) 0.0000 0.5000 0.0000 0.0000 0.1942 0.0020 0.7648 -0.0038 -0.3565 -0.0047 0.0049 -0.0018 -0.0085 -0.0085 -0.0032 ( 38.09%) 0.6172* C 15 s( 21.56%)p 3.63( 78.36%)d 0.00( 0.08%) 0.0001 0.4638 -0.0211 0.0032 -0.2199 -0.0064 -0.7768 -0.0284 0.3618 0.0025 0.0101 -0.0052 -0.0183 -0.0175 -0.0073 3. (1.97631) BD ( 1) N 1 - C 28 ( 62.25%) 0.7890* N 1 s( 25.16%)p 2.97( 74.82%)d 0.00( 0.02%) 0.0000 -0.5016 0.0001 0.0001 0.8328 -0.0038 0.1837 -0.0027 0.1444 0.0051 -0.0047 -0.0039 -0.0009 -0.0104 0.0061 ( 37.75%) 0.6144* C 28 s( 21.81%)p 3.58( 78.10%)d 0.00( 0.08%) -0.0002 -0.4665 0.0222 -0.0030 -0.8520 -0.0241 -0.1708 -0.0076 -0.1589 -0.0004 -0.0097 -0.0090 -0.0010 -0.0221 0.0128 4. (1.97664) BD ( 1) N 1 - C 41 ( 61.78%) 0.7860* N 1 s( 24.74%)p 3.04( 75.24%)d 0.00( 0.02%) 0.0000 0.4974 -0.0011 0.0006 0.1432 -0.0041 0.0369 -0.0026 0.8547 0.0032 0.0004 0.0035 0.0010 0.0002 0.0131 ( 38.22%) 0.6182* C 41 s( 21.76%)p 3.59( 78.16%)d 0.00( 0.09%) 0.0001 0.4660 -0.0205 0.0031 -0.1369 -0.0085 -0.0245 -0.0017 -0.8726 -0.0265 0.0013 0.0079 0.0015 0.0007 0.0281 5. (1.98339) BD ( 1) C 2 - C 3 ( 49.08%) 0.7006* C 2 s( 27.30%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0001 0.5223 -0.0158 0.0015 0.8224 0.0126 0.1697 -0.0042 0.1456 -0.0027 0.0070 0.0060 0.0008 0.0163 -0.0094 ( 50.92%) 0.7136* C 3 s( 26.19%)p 2.82( 73.77%)d 0.00( 0.04%) 0.0001 0.5115 -0.0163 0.0010 -0.8294 -0.0102 -0.1689 -0.0107 -0.1451 -0.0087 0.0066 0.0054 0.0017 0.0150 -0.0093 6. (1.98035) BD ( 1) C 2 - H 4 ( 69.08%) 0.8311* C 2 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.05%) 0.0001 -0.5012 -0.0096 0.0014 0.1632 -0.0007 0.0223 0.0231 0.8487 -0.0143 -0.0009 -0.0069 -0.0018 -0.0013 -0.0222 ( 30.92%) 0.5561* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0034 -0.0053 -0.0001 -0.0276 7. (1.97952) BD ( 1) C 2 - H 5 ( 68.85%) 0.8298* C 2 s( 25.30%)p 2.95( 74.65%)d 0.00( 0.05%) 0.0001 -0.5029 -0.0099 0.0013 0.2278 -0.0033 0.7512 -0.0008 -0.3598 0.0290 -0.0086 0.0036 0.0144 0.0140 0.0066 ( 31.15%) 0.5581* H 5 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0030 -0.0072 -0.0240 0.0122 8. (1.98280) BD ( 1) C 3 - C 6 ( 50.92%) 0.7136* C 3 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.04%) 0.0002 0.5145 -0.0178 0.0007 0.5009 0.0046 -0.6039 -0.0027 -0.3449 -0.0033 -0.0135 -0.0075 0.0101 -0.0033 -0.0052 ( 49.08%) 0.7006* C 6 s( 26.32%)p 2.80( 73.64%)d 0.00( 0.04%) 0.0002 0.5129 -0.0147 0.0011 -0.4988 -0.0056 0.6084 0.0101 0.3424 0.0051 -0.0137 -0.0076 0.0105 -0.0030 -0.0056 9. (1.97658) BD ( 1) C 3 - H 7 ( 69.42%) 0.8332* C 3 s( 23.71%)p 3.22( 76.24%)d 0.00( 0.05%) -0.0001 0.4868 0.0118 -0.0007 0.2015 0.0109 0.7772 -0.0110 -0.3428 0.0048 0.0075 -0.0035 -0.0136 -0.0135 -0.0066 ( 30.58%) 0.5530* H 7 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0034 -0.0064 -0.0245 0.0120 10. (1.97453) BD ( 1) C 3 - H 8 ( 68.81%) 0.8295* C 3 s( 23.64%)p 3.23( 76.31%)d 0.00( 0.05%) -0.0001 0.4861 0.0125 -0.0005 0.1409 0.0130 0.0387 -0.0030 0.8611 -0.0117 0.0000 0.0061 0.0010 0.0015 0.0213 ( 31.19%) 0.5584* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0035 -0.0046 0.0015 -0.0275 11. (1.99087) BD ( 1) C 6 - C 9 ( 50.20%) 0.7085* C 6 s( 26.25%)p 2.81( 73.71%)d 0.00( 0.04%) 0.0001 0.5120 -0.0187 0.0005 0.8294 0.0181 0.1678 -0.0087 0.1434 -0.0045 0.0068 0.0058 0.0017 0.0154 -0.0094 ( 49.80%) 0.7057* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0002 0.5188 -0.0156 0.0019 -0.8263 -0.0145 -0.1644 -0.0145 -0.1411 -0.0095 0.0065 0.0056 0.0012 0.0156 -0.0093 12. (1.98025) BD ( 1) C 6 - H 10 ( 69.61%) 0.8343* C 6 s( 23.77%)p 3.20( 76.18%)d 0.00( 0.05%) 0.0001 -0.4874 -0.0119 0.0005 0.2043 -0.0065 0.7736 -0.0035 -0.3481 0.0193 -0.0078 0.0038 0.0139 0.0139 0.0064 ( 30.39%) 0.5513* H 10 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0043 -0.0064 -0.0251 0.0116 13. (1.98021) BD ( 1) C 6 - H 11 ( 69.60%) 0.8343* C 6 s( 23.72%)p 3.21( 76.23%)d 0.00( 0.05%) 0.0001 -0.4869 -0.0119 0.0005 0.1429 -0.0049 0.0429 0.0156 0.8600 -0.0128 0.0001 -0.0061 -0.0020 -0.0011 -0.0214 ( 30.40%) 0.5513* H 11 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0043 -0.0044 -0.0010 -0.0280 14. (1.98754) BD ( 1) C 9 - H 12 ( 69.81%) 0.8355* C 9 s( 24.38%)p 3.10( 75.57%)d 0.00( 0.05%) 0.0000 0.4938 0.0013 -0.0007 0.4935 0.0059 -0.6228 0.0126 -0.3522 0.0080 -0.0150 -0.0085 0.0115 -0.0037 -0.0057 ( 30.19%) 0.5495* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0011 -0.0157 0.0205 0.0116 15. (1.98990) BD ( 1) C 9 - H 13 ( 69.39%) 0.8330* C 9 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4934 0.0049 -0.0003 0.2178 0.0168 0.7637 -0.0069 -0.3537 0.0041 0.0084 -0.0035 -0.0139 -0.0133 -0.0060 ( 30.61%) 0.5533* H 13 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0020 -0.0071 -0.0248 0.0117 16. (1.98989) BD ( 1) C 9 - H 14 ( 69.38%) 0.8329* C 9 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4933 0.0049 -0.0003 0.1570 0.0175 0.0322 -0.0004 0.8544 -0.0068 0.0006 0.0066 0.0015 0.0012 0.0210 ( 30.62%) 0.5534* H 14 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0020 -0.0051 -0.0008 -0.0278 17. (1.98346) BD ( 1) C 15 - C 16 ( 49.40%) 0.7028* C 15 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0001 0.5190 -0.0170 0.0016 -0.6499 -0.0072 0.5438 0.0102 0.1075 -0.0099 -0.0176 -0.0032 0.0037 0.0024 -0.0096 ( 50.60%) 0.7114* C 16 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0001 0.5113 -0.0158 0.0012 0.6498 0.0144 -0.5512 -0.0021 -0.1073 -0.0108 -0.0162 -0.0035 0.0026 0.0026 -0.0098 18. (1.97951) BD ( 1) C 15 - H 17 ( 69.49%) 0.8336* C 15 s( 25.22%)p 2.96( 74.73%)d 0.00( 0.05%) 0.0001 -0.5022 -0.0059 0.0018 -0.1488 -0.0074 0.1348 -0.0146 0.8405 -0.0145 0.0017 0.0070 -0.0044 -0.0006 -0.0210 ( 30.51%) 0.5524* H 17 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0040 0.0046 -0.0050 -0.0273 19. (1.97207) BD ( 1) C 15 - H 18 ( 68.62%) 0.8284* C 15 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5128 0.0140 -0.0007 0.7108 0.0022 0.2836 0.0090 0.3860 -0.0400 0.0114 0.0136 0.0060 0.0105 -0.0064 ( 31.38%) 0.5602* H 18 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0013 -0.0241 -0.0095 -0.0115 20. (1.98230) BD ( 1) C 16 - C 19 ( 50.99%) 0.7141* C 16 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) 0.0001 0.5126 -0.0193 0.0004 0.1832 -0.0010 0.7606 0.0052 -0.3527 -0.0030 0.0068 -0.0035 -0.0122 -0.0119 -0.0048 ( 49.01%) 0.7001* C 19 s( 26.32%)p 2.80( 73.64%)d 0.00( 0.04%) 0.0002 0.5128 -0.0151 0.0011 -0.1880 -0.0045 -0.7615 -0.0098 0.3478 0.0070 0.0068 -0.0038 -0.0125 -0.0122 -0.0056 21. (1.96309) BD ( 1) C 16 - H 20 ( 68.95%) 0.8304* C 16 s( 24.35%)p 3.10( 75.60%)d 0.00( 0.05%) -0.0001 -0.4933 -0.0124 0.0004 0.7221 -0.0027 0.3245 -0.0222 0.3587 -0.0053 -0.0115 -0.0136 -0.0065 -0.0100 0.0062 ( 31.05%) 0.5572* H 20 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0030 -0.0219 -0.0045 -0.0167 22. (1.97668) BD ( 1) C 16 - H 21 ( 69.51%) 0.8337* C 16 s( 23.22%)p 3.30( 76.73%)d 0.00( 0.05%) -0.0001 0.4817 0.0124 -0.0007 -0.1452 -0.0171 0.1081 0.0063 0.8568 -0.0098 -0.0015 -0.0063 0.0043 -0.0005 0.0207 ( 30.49%) 0.5522* H 21 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0037 0.0046 -0.0038 -0.0275 23. (1.99081) BD ( 1) C 19 - C 22 ( 50.22%) 0.7087* C 19 s( 26.26%)p 2.81( 73.70%)d 0.00( 0.04%) 0.0001 0.5121 -0.0187 0.0005 -0.6477 -0.0041 0.5531 0.0196 0.1059 -0.0049 -0.0167 -0.0038 0.0025 0.0030 -0.0098 ( 49.78%) 0.7055* C 22 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0002 0.5188 -0.0156 0.0019 0.6430 0.0208 -0.5526 -0.0026 -0.1037 -0.0086 -0.0170 -0.0033 0.0027 0.0026 -0.0097 24. (1.97971) BD ( 1) C 19 - H 23 ( 69.56%) 0.8340* C 19 s( 23.76%)p 3.21( 76.18%)d 0.00( 0.05%) -0.0001 0.4873 0.0119 -0.0005 0.7201 -0.0063 0.3207 0.0029 0.3742 -0.0202 0.0116 0.0141 0.0060 0.0102 -0.0055 ( 30.44%) 0.5517* H 23 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0040 -0.0231 -0.0106 -0.0124 25. (1.98040) BD ( 1) C 19 - H 24 ( 69.63%) 0.8345* C 19 s( 23.72%)p 3.21( 76.23%)d 0.00( 0.05%) 0.0001 -0.4869 -0.0121 0.0006 -0.1589 -0.0089 0.1011 -0.0137 0.8523 -0.0125 0.0012 0.0070 -0.0042 0.0001 -0.0208 ( 30.37%) 0.5511* H 24 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0043 0.0046 -0.0033 -0.0278 26. (1.98756) BD ( 1) C 22 - H 25 ( 69.81%) 0.8355* C 22 s( 24.39%)p 3.10( 75.57%)d 0.00( 0.05%) 0.0000 0.4938 0.0013 -0.0007 0.2029 -0.0140 0.7659 -0.0030 -0.3573 0.0074 0.0078 -0.0041 -0.0138 -0.0133 -0.0056 ( 30.19%) 0.5494* H 25 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0011 -0.0070 -0.0248 0.0117 27. (1.98983) BD ( 1) C 22 - H 26 ( 69.39%) 0.8330* C 22 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4934 -0.0049 0.0003 0.7203 0.0050 0.3044 -0.0177 0.3799 -0.0036 -0.0108 -0.0138 -0.0063 -0.0107 0.0052 ( 30.61%) 0.5533* H 26 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0020 -0.0234 -0.0098 -0.0126 28. (1.98991) BD ( 1) C 22 - H 27 ( 69.39%) 0.8330* C 22 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4933 0.0049 -0.0003 -0.1586 -0.0102 0.1190 0.0138 0.8464 -0.0075 -0.0017 -0.0068 0.0049 0.0004 0.0204 ( 30.61%) 0.5533* H 27 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0020 0.0050 -0.0040 -0.0276 29. (1.98379) BD ( 1) C 28 - C 29 ( 49.25%) 0.7018* C 28 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) 0.0001 0.5225 -0.0148 0.0015 -0.2917 -0.0068 -0.5299 -0.0102 0.6002 0.0041 0.0078 -0.0092 -0.0155 -0.0052 0.0050 ( 50.75%) 0.7124* C 29 s( 26.13%)p 2.83( 73.83%)d 0.00( 0.04%) 0.0001 0.5109 -0.0152 0.0013 0.2990 -0.0066 0.5287 0.0023 -0.6075 -0.0160 0.0073 -0.0077 -0.0154 -0.0044 0.0047 30. (1.97973) BD ( 1) C 28 - H 30 ( 69.36%) 0.8328* C 28 s( 24.91%)p 3.01( 75.04%)d 0.00( 0.05%) 0.0001 -0.4990 -0.0102 0.0015 0.0530 0.0149 0.3662 -0.0187 0.7828 -0.0051 -0.0021 -0.0035 -0.0141 0.0036 -0.0167 ( 30.64%) 0.5535* H 30 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0030 -0.0014 -0.0116 -0.0255 31. (1.97157) BD ( 1) C 28 - H 31 ( 67.86%) 0.8237* C 28 s( 26.02%)p 2.84( 73.93%)d 0.00( 0.05%) 0.0000 0.5101 0.0092 -0.0010 -0.4286 -0.0100 0.7447 -0.0238 0.0052 -0.0158 -0.0176 -0.0005 0.0003 -0.0082 -0.0112 ( 32.14%) 0.5670* H 31 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0016 0.0155 -0.0201 -0.0040 32. (1.98264) BD ( 1) C 29 - C 32 ( 50.82%) 0.7129* C 29 s( 26.33%)p 2.80( 73.63%)d 0.00( 0.04%) 0.0001 0.5128 -0.0183 0.0007 -0.8258 -0.0055 -0.1877 -0.0011 -0.1382 -0.0027 0.0064 0.0058 0.0007 0.0152 -0.0087 ( 49.18%) 0.7013* C 32 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) 0.0002 0.5128 -0.0143 0.0011 0.8273 0.0119 0.1823 -0.0007 0.1364 0.0034 0.0070 0.0059 0.0004 0.0155 -0.0088 33. (1.97754) BD ( 1) C 29 - H 33 ( 69.59%) 0.8342* C 29 s( 23.68%)p 3.22( 76.27%)d 0.00( 0.05%) 0.0001 -0.4865 -0.0105 0.0009 -0.4693 0.0086 0.7364 -0.0036 0.0014 -0.0123 0.0169 0.0007 0.0003 0.0080 0.0117 ( 30.41%) 0.5515* H 33 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0039 0.0149 -0.0238 -0.0007 34. (1.97065) BD ( 1) C 29 - H 34 ( 68.87%) 0.8299* C 29 s( 23.92%)p 3.18( 76.03%)d 0.00( 0.05%) 0.0000 0.4889 0.0130 -0.0005 0.0869 -0.0067 0.3768 -0.0215 0.7812 0.0004 0.0024 0.0022 0.0150 -0.0037 0.0157 ( 31.13%) 0.5580* H 34 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0033 0.0012 -0.0103 -0.0254 35. (1.99086) BD ( 1) C 32 - C 35 ( 50.20%) 0.7085* C 32 s( 26.27%)p 2.80( 73.69%)d 0.00( 0.04%) 0.0001 0.5122 -0.0189 0.0005 -0.2996 -0.0177 -0.5319 -0.0093 0.6031 0.0047 0.0074 -0.0081 -0.0156 -0.0044 0.0050 ( 49.80%) 0.7057* C 35 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) 0.0002 0.5188 -0.0157 0.0018 0.3012 -0.0052 0.5296 0.0115 -0.5987 -0.0187 0.0076 -0.0086 -0.0152 -0.0045 0.0048 36. (1.98028) BD ( 1) C 32 - H 36 ( 69.59%) 0.8342* C 32 s( 23.76%)p 3.21( 76.19%)d 0.00( 0.05%) -0.0001 0.4873 0.0121 -0.0005 -0.4653 -0.0042 0.7382 -0.0167 0.0063 -0.0114 -0.0172 -0.0005 -0.0001 -0.0081 -0.0117 ( 30.41%) 0.5515* H 36 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0042 0.0151 -0.0239 -0.0006 37. (1.98032) BD ( 1) C 32 - H 37 ( 69.59%) 0.8342* C 32 s( 23.72%)p 3.21( 76.23%)d 0.00( 0.05%) 0.0001 -0.4869 -0.0117 0.0006 0.0900 0.0132 0.3710 -0.0126 0.7850 -0.0096 -0.0023 -0.0033 -0.0149 0.0031 -0.0160 ( 30.41%) 0.5515* H 37 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0044 -0.0028 -0.0125 -0.0253 38. (1.98753) BD ( 1) C 35 - H 38 ( 69.80%) 0.8355* C 35 s( 24.38%)p 3.10( 75.57%)d 0.00( 0.05%) 0.0000 -0.4938 -0.0013 0.0007 0.8375 -0.0083 0.1769 0.0060 0.1508 -0.0124 -0.0073 -0.0067 -0.0009 -0.0169 0.0097 ( 30.20%) 0.5495* H 38 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0011 -0.0273 -0.0055 -0.0052 39. (1.98990) BD ( 1) C 35 - H 39 ( 69.39%) 0.8330* C 35 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4934 -0.0049 0.0003 -0.4490 0.0143 0.7444 0.0045 0.0056 -0.0111 0.0170 0.0007 0.0003 0.0089 0.0110 ( 30.61%) 0.5533* H 39 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0021 0.0145 -0.0243 -0.0003 40. (1.98991) BD ( 1) C 35 - H 40 ( 69.38%) 0.8329* C 35 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4934 0.0049 -0.0003 0.0722 -0.0109 0.3648 -0.0147 0.7858 0.0038 0.0019 0.0028 0.0143 -0.0036 0.0162 ( 30.62%) 0.5534* H 40 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0020 -0.0022 -0.0120 -0.0255 41. (1.98338) BD ( 1) C 41 - C 42 ( 49.20%) 0.7014* C 41 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.04%) 0.0001 0.5219 -0.0179 0.0015 0.5760 0.0026 0.6047 0.0054 0.1713 0.0107 0.0166 0.0053 0.0053 -0.0005 -0.0094 ( 50.80%) 0.7128* C 42 s( 25.96%)p 2.85( 74.01%)d 0.00( 0.04%) 0.0000 0.5092 -0.0170 0.0011 -0.5787 -0.0129 -0.6112 -0.0150 -0.1762 0.0118 0.0164 0.0048 0.0050 -0.0009 -0.0079 42. (1.97989) BD ( 1) C 41 - H 43 ( 69.32%) 0.8326* C 41 s( 25.34%)p 2.94( 74.61%)d 0.00( 0.05%) 0.0001 -0.5033 -0.0123 0.0012 -0.2869 0.0157 0.7767 -0.0112 -0.2445 -0.0197 0.0104 -0.0044 0.0111 0.0134 0.0082 ( 30.68%) 0.5539* H 43 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0030 0.0098 -0.0251 0.0077 43. (1.97560) BD ( 1) C 41 - H 44 ( 68.45%) 0.8274* C 41 s( 25.70%)p 2.89( 74.25%)d 0.00( 0.05%) 0.0000 -0.5069 -0.0083 0.0012 0.7523 -0.0232 -0.1708 0.0057 -0.3829 -0.0125 0.0067 0.0158 -0.0041 -0.0134 0.0036 ( 31.55%) 0.5617* H 44 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0029 -0.0221 0.0091 0.0124 44. (1.98218) BD ( 1) C 42 - C 45 ( 51.19%) 0.7155* C 42 s( 26.05%)p 2.84( 73.91%)d 0.00( 0.04%) 0.0001 0.5099 -0.0224 0.0004 0.1495 0.0013 0.0400 0.0014 0.8457 0.0033 0.0005 0.0052 0.0012 0.0004 0.0184 ( 48.81%) 0.6987* C 45 s( 26.44%)p 2.78( 73.52%)d 0.00( 0.04%) 0.0002 0.5139 -0.0156 0.0011 -0.1470 -0.0009 -0.0425 0.0006 -0.8436 -0.0128 0.0011 0.0054 0.0011 0.0003 0.0190 45. (1.97247) BD ( 1) C 42 - H 46 ( 69.08%) 0.8312* C 42 s( 24.16%)p 3.14( 75.79%)d 0.00( 0.05%) -0.0001 0.4913 0.0139 -0.0005 0.7426 0.0043 -0.1739 0.0177 -0.4189 0.0196 -0.0054 -0.0158 0.0045 0.0133 -0.0029 ( 30.92%) 0.5560* H 46 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0030 -0.0244 0.0054 0.0128 46. (1.97180) BD ( 1) C 42 - H 47 ( 69.25%) 0.8322* C 42 s( 23.88%)p 3.19( 76.07%)d 0.00( 0.05%) -0.0001 0.4884 0.0139 -0.0005 -0.2998 0.0140 0.7703 0.0008 -0.2775 0.0185 -0.0115 0.0049 -0.0108 -0.0130 -0.0079 ( 30.75%) 0.5545* H 47 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0038 0.0109 -0.0258 0.0063 47. (1.99076) BD ( 1) C 45 - C 48 ( 50.23%) 0.7087* C 45 s( 26.24%)p 2.81( 73.72%)d 0.00( 0.04%) 0.0001 0.5119 -0.0185 0.0005 0.5779 0.0091 0.6085 0.0078 0.1805 0.0174 0.0170 0.0046 0.0048 -0.0009 -0.0085 ( 49.77%) 0.7055* C 48 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) 0.0002 0.5188 -0.0154 0.0019 -0.5749 -0.0132 -0.6049 -0.0159 -0.1825 0.0093 0.0167 0.0050 0.0052 -0.0009 -0.0087 48. (1.98006) BD ( 1) C 45 - H 49 ( 69.65%) 0.8346* C 45 s( 23.73%)p 3.21( 76.22%)d 0.00( 0.05%) 0.0001 -0.4870 -0.0121 0.0005 0.7462 -0.0161 -0.1755 0.0119 -0.4173 -0.0073 0.0064 0.0157 -0.0042 -0.0136 0.0033 ( 30.35%) 0.5509* H 49 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0041 -0.0242 0.0062 0.0134 49. (1.98003) BD ( 1) C 45 - H 50 ( 69.59%) 0.8342* C 45 s( 23.66%)p 3.22( 76.29%)d 0.00( 0.05%) 0.0001 -0.4863 -0.0120 0.0005 -0.2939 0.0121 0.7719 -0.0137 -0.2833 -0.0110 0.0114 -0.0049 0.0109 0.0131 0.0076 ( 30.41%) 0.5514* H 50 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0043 0.0099 -0.0250 0.0090 50. (1.98759) BD ( 1) C 48 - H 51 ( 69.81%) 0.8355* C 48 s( 24.39%)p 3.10( 75.56%)d 0.00( 0.05%) 0.0000 0.4939 0.0012 -0.0007 0.1395 0.0073 0.0314 0.0096 0.8573 -0.0106 0.0007 0.0057 0.0010 0.0004 0.0210 ( 30.19%) 0.5494* H 51 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0011 -0.0043 -0.0007 -0.0280 51. (1.98989) BD ( 1) C 48 - H 52 ( 69.38%) 0.8330* C 48 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4933 0.0049 -0.0003 0.7524 0.0054 -0.1718 0.0136 -0.4002 0.0118 -0.0061 -0.0154 0.0040 0.0134 -0.0042 ( 30.62%) 0.5533* H 52 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0019 -0.0245 0.0057 0.0129 52. (1.98987) BD ( 1) C 48 - H 53 ( 69.38%) 0.8329* C 48 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4933 0.0049 -0.0003 -0.2877 0.0147 0.7761 0.0052 -0.2657 0.0106 -0.0109 0.0044 -0.0106 -0.0130 -0.0083 ( 30.62%) 0.5534* H 53 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0020 0.0095 -0.0253 0.0084 53. (1.99947) CR ( 1) N 1 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 54. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99935) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99940) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99948) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 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 58. (1.99930) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99934) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 60. (1.99940) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99948) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99930) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99934) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99940) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99948) CR ( 1) C 35 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99932) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99933) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.99940) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99948) CR ( 1) C 48 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00193) RY*( 1) N 1 s( 0.23%)p99.99( 84.56%)d67.46( 15.21%) 0.0000 -0.0016 0.0397 0.0259 0.0085 0.7248 -0.0064 -0.2952 0.0010 -0.4827 0.1401 0.2291 -0.1558 0.1801 0.1528 71. (0.00152) RY*( 2) N 1 s( 1.17%)p70.13( 81.95%)d14.45( 16.88%) 0.0000 -0.0043 0.1077 0.0088 -0.0095 -0.4010 -0.0044 -0.8081 -0.0012 -0.0748 0.0899 -0.1307 -0.2740 -0.2098 0.1568 72. (0.00149) RY*( 3) N 1 s( 0.96%)p85.07( 82.06%)d17.59( 16.97%) 0.0000 -0.0040 0.0981 -0.0038 -0.0036 -0.3869 0.0052 0.2702 0.0000 -0.7732 -0.2267 -0.0039 0.1521 -0.0401 0.3059 73. (0.00065) RY*( 4) N 1 s( 0.35%)p 0.60( 0.21%)d99.99( 99.44%) 0.0000 0.0003 0.0576 -0.0143 -0.0018 0.0180 0.0005 0.0414 0.0051 -0.0079 -0.7204 0.0910 -0.6242 0.0915 -0.2628 74. (0.00061) RY*( 5) N 1 s( 7.51%)p 0.05( 0.37%)d12.27( 92.12%) 0.0000 -0.0001 0.2729 0.0245 -0.0008 -0.0519 -0.0026 -0.0318 0.0012 -0.0046 0.0066 0.7497 0.1610 -0.5107 -0.2688 75. (0.00052) RY*( 6) N 1 s( 82.48%)p 0.00( 0.12%)d 0.21( 17.40%) 0.0000 0.0011 0.9076 -0.0322 0.0036 0.0218 0.0025 0.0109 0.0034 0.0236 0.0626 -0.2262 0.0976 0.2759 -0.1825 76. (0.00020) RY*( 7) N 1 s( 6.67%)p 2.46( 16.41%)d11.54( 76.93%) 0.0000 0.0023 0.2012 0.1618 -0.0043 0.0725 0.0025 -0.0131 -0.0147 0.3980 -0.3171 0.2310 0.0924 0.0604 0.7766 77. (0.00018) RY*( 8) N 1 s( 4.67%)p 3.62( 16.90%)d16.81( 78.44%) 0.0000 0.0019 0.1844 0.1126 -0.0039 0.1846 -0.0119 0.3670 0.0008 0.0055 0.2582 -0.2835 -0.4722 -0.6091 0.2083 78. (0.00014) RY*( 9) N 1 s( 0.53%)p31.41( 16.68%)d99.99( 82.79%) 0.0000 0.0000 -0.0155 0.0712 -0.0098 0.3406 0.0050 -0.2214 0.0058 -0.0397 -0.4782 -0.4184 0.4699 -0.4350 -0.1189 79. (0.00005) RY*(10) N 1 s( 95.45%)p 0.01( 0.81%)d 0.04( 3.74%) 80. (0.00548) RY*( 1) C 2 s( 0.06%)p99.99( 91.31%)d99.99( 8.63%) 0.0000 -0.0008 0.0239 0.0013 0.0022 0.0379 0.0220 0.4951 -0.0350 -0.8154 0.0309 -0.0399 -0.1316 -0.1305 -0.2223 81. (0.00301) RY*( 2) C 2 s( 3.56%)p24.52( 87.36%)d 2.55( 9.08%) 0.0000 0.0034 0.1876 0.0209 -0.0096 0.9218 0.0133 0.1085 0.0079 0.1091 0.0138 -0.0181 0.1059 -0.2575 0.1126 82. (0.00200) RY*( 3) C 2 s( 15.88%)p 4.08( 64.86%)d 1.21( 19.26%) 0.0000 0.0097 0.3971 0.0314 0.0117 -0.2791 -0.0016 0.6472 0.0016 0.3895 0.3173 0.1850 0.0174 -0.2029 0.1275 83. (0.00081) RY*( 4) C 2 s( 76.16%)p 0.31( 23.34%)d 0.01( 0.50%) 0.0000 0.0031 0.8694 0.0760 0.0025 -0.0827 0.0282 -0.4143 0.0170 -0.2320 0.0163 -0.0074 0.0018 0.0631 -0.0262 84. (0.00037) RY*( 5) C 2 s( 0.05%)p 0.36( 0.02%)d99.99( 99.93%) 0.0000 0.0002 0.0205 0.0111 -0.0005 0.0123 -0.0021 -0.0047 0.0041 -0.0013 -0.5222 0.8317 -0.1188 -0.1154 -0.0860 85. (0.00017) RY*( 6) C 2 s( 11.67%)p 1.50( 17.47%)d 6.07( 70.86%) 0.0000 0.0038 0.1587 0.3024 -0.0031 0.1085 -0.0187 0.3454 -0.0105 0.2079 -0.4459 -0.2425 -0.0593 0.6015 -0.2928 86. (0.00007) RY*( 7) C 2 s( 0.86%)p 6.34( 5.44%)d99.99( 93.70%) 87. (0.00004) RY*( 8) C 2 s( 0.16%)p28.26( 4.45%)d99.99( 95.39%) 88. (0.00003) RY*( 9) C 2 s( 5.25%)p 0.78( 4.08%)d17.29( 90.67%) 89. (0.00001) RY*(10) C 2 s( 86.28%)p 0.02( 1.98%)d 0.14( 11.74%) 90. (0.00377) RY*( 1) C 3 s( 0.01%)p 1.00( 87.40%)d 0.14( 12.59%) 0.0000 0.0025 0.0084 0.0003 -0.0009 -0.1075 -0.0121 -0.4516 0.0177 0.8112 0.0760 -0.1009 -0.1450 -0.1531 -0.2559 91. (0.00266) RY*( 2) C 3 s( 1.30%)p71.37( 92.97%)d 4.39( 5.72%) 0.0000 0.0124 0.1118 0.0195 0.0067 -0.9314 0.0056 0.2482 0.0031 0.0227 -0.0441 -0.0316 0.0704 -0.1955 0.1054 92. (0.00184) RY*( 3) C 3 s( 22.83%)p 2.84( 64.89%)d 0.54( 12.28%) 0.0000 -0.0099 0.4754 0.0471 0.0008 -0.0830 -0.0155 -0.6886 -0.0102 -0.4093 0.2017 0.1076 0.0644 -0.2404 0.0929 93. (0.00037) RY*( 4) C 3 s( 0.30%)p 0.22( 0.06%)d99.99( 99.64%) 0.0000 0.0003 0.0541 0.0062 -0.0009 -0.0005 -0.0013 0.0204 0.0014 -0.0150 -0.5081 0.7528 -0.2386 -0.1870 -0.2822 94. (0.00025) RY*( 5) C 3 s( 52.06%)p 0.69( 35.83%)d 0.23( 12.11%) 0.0000 0.0108 0.7108 -0.1232 -0.0154 0.2620 -0.0224 0.4506 -0.0157 0.2928 0.2004 0.1041 0.0556 -0.2062 0.1565 95. (0.00021) RY*( 6) C 3 s( 27.42%)p 0.02( 0.61%)d 2.62( 71.97%) 0.0000 0.0023 0.4960 0.1678 -0.0014 -0.0536 -0.0003 -0.0419 -0.0001 -0.0381 -0.5032 -0.3793 -0.1162 0.5008 -0.2416 96. (0.00009) RY*( 7) C 3 s( 1.38%)p 2.12( 2.92%)d69.45( 95.71%) 97. (0.00002) RY*( 8) C 3 s( 0.10%)p61.38( 5.90%)d99.99( 94.01%) 98. (0.00001) RY*( 9) C 3 s( 94.41%)p 0.02( 1.89%)d 0.04( 3.70%) 99. (0.00002) RY*(10) C 3 s( 0.15%)p50.30( 7.75%)d99.99( 92.10%) 100. (0.00092) RY*( 1) H 4 s( 98.48%)p 0.02( 1.52%) -0.0013 0.9924 0.0687 0.0517 -0.0883 101. (0.00006) RY*( 2) H 4 s( 0.43%)p99.99( 99.57%) 102. (0.00006) RY*( 3) H 4 s( 0.39%)p99.99( 99.61%) 103. (0.00001) RY*( 4) H 4 s( 0.78%)p99.99( 99.22%) 104. (0.00095) RY*( 1) H 5 s( 98.69%)p 0.01( 1.31%) -0.0013 0.9934 0.0678 -0.0539 0.0748 105. (0.00007) RY*( 2) H 5 s( 0.64%)p99.99( 99.36%) 106. (0.00005) RY*( 3) H 5 s( 0.12%)p99.99( 99.88%) 107. (0.00001) RY*( 4) H 5 s( 0.63%)p99.99( 99.37%) 108. (0.00407) RY*( 1) C 6 s( 0.00%)p 1.00( 88.36%)d 0.13( 11.64%) 0.0000 0.0002 0.0025 -0.0003 -0.0017 -0.0257 -0.0169 -0.4825 0.0293 0.8056 -0.0544 0.0631 0.1527 0.1344 0.2610 109. (0.00235) RY*( 2) C 6 s( 8.69%)p 8.87( 77.12%)d 1.63( 14.18%) 0.0000 -0.0065 0.2919 0.0413 -0.0010 0.8240 0.0109 0.2488 0.0059 0.1737 0.1021 0.0312 0.0995 -0.3240 0.1247 110. (0.00103) RY*( 3) C 6 s( 7.04%)p 8.47( 59.59%)d 4.74( 33.37%) 0.0000 0.0107 0.2628 0.0345 0.0145 -0.4772 0.0052 0.5290 0.0041 0.2968 0.4645 0.2582 0.0082 -0.1813 0.1354 111. (0.00039) RY*( 4) C 6 s( 0.04%)p 2.30( 0.08%)d99.99( 99.88%) 0.0000 0.0000 0.0188 0.0003 -0.0001 0.0017 -0.0014 0.0063 0.0036 -0.0275 -0.4952 0.8469 -0.1177 -0.1288 -0.0766 112. (0.00023) RY*( 5) C 6 s( 47.64%)p 0.90( 42.90%)d 0.20( 9.46%) 0.0000 0.0010 0.6832 -0.0978 0.0010 -0.0850 0.0267 -0.5543 0.0159 -0.3369 0.2510 0.1147 -0.0218 -0.1004 0.0891 113. (0.00009) RY*( 6) C 6 s( 41.86%)p 0.16( 6.84%)d 1.23( 51.30%) 114. (0.00006) RY*( 7) C 6 s( 8.87%)p 1.06( 9.41%)d 9.21( 81.71%) 115. (0.00000) RY*( 8) C 6 s( 2.25%)p 1.62( 3.65%)d41.83( 94.10%) 116. (0.00001) RY*( 9) C 6 s( 82.08%)p 0.05( 4.43%)d 0.16( 13.49%) 117. (0.00001) RY*(10) C 6 s( 1.47%)p 5.35( 7.86%)d61.81( 90.68%) 118. (0.00127) RY*( 1) H 7 s( 98.70%)p 0.01( 1.30%) -0.0018 0.9935 -0.0051 0.0112 -0.1135 119. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 120. (0.00006) RY*( 3) H 7 s( 0.72%)p99.99( 99.28%) 121. (0.00001) RY*( 4) H 7 s( 0.66%)p99.99( 99.34%) 122. (0.00160) RY*( 1) H 8 s( 99.31%)p 0.01( 0.69%) -0.0019 0.9965 0.0027 -0.0624 0.0552 123. (0.00012) RY*( 2) H 8 s( 0.16%)p99.99( 99.84%) 0.0057 0.0396 -0.3193 0.8940 0.3118 124. (0.00009) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 125. (0.00001) RY*( 4) H 8 s( 0.55%)p99.99( 99.45%) 126. (0.00229) RY*( 1) C 9 s( 2.57%)p32.24( 83.00%)d 5.60( 14.43%) 0.0000 -0.0092 0.1590 0.0189 0.0070 0.4179 -0.0199 -0.7097 -0.0114 -0.3888 0.3071 0.1641 0.0099 -0.1280 0.0807 127. (0.00194) RY*( 2) C 9 s( 0.00%)p 1.00( 77.91%)d 0.28( 22.09%) 0.0000 -0.0002 0.0042 0.0007 0.0009 0.0453 0.0087 0.4432 -0.0152 -0.7618 -0.2105 0.3417 0.0969 0.0820 0.2090 128. (0.00029) RY*( 3) C 9 s( 20.12%)p 3.72( 74.86%)d 0.25( 5.02%) 0.0000 -0.0062 0.4484 -0.0070 -0.0310 0.7712 -0.0057 0.3176 -0.0049 0.2280 -0.1462 -0.0814 -0.0568 0.1259 -0.0558 129. (0.00011) RY*( 4) C 9 s( 55.73%)p 0.38( 21.41%)d 0.41( 22.87%) 0.0000 0.0048 0.6557 0.3567 0.0018 -0.3699 0.0047 -0.2279 0.0031 -0.1589 -0.3754 -0.2181 -0.0752 0.1666 -0.0822 130. (0.00002) RY*( 5) C 9 s( 7.92%)p 0.46( 3.68%)d11.16( 88.40%) 131. (0.00000) RY*( 6) C 9 s( 14.52%)p 0.94( 13.66%)d 4.95( 71.82%) 132. (0.00000) RY*( 7) C 9 s( 3.05%)p 5.36( 16.34%)d26.46( 80.62%) 133. (0.00000) RY*( 8) C 9 s( 0.10%)p10.72( 1.06%)d99.99( 98.84%) 134. (0.00000) RY*( 9) C 9 s( 95.48%)p 0.04( 4.15%)d 0.00( 0.37%) 135. (0.00001) RY*(10) C 9 s( 0.50%)p 8.33( 4.14%)d99.99( 95.36%) 136. (0.00128) RY*( 1) H 10 s( 98.87%)p 0.01( 1.13%) -0.0028 0.9943 0.0334 -0.0213 0.0988 137. (0.00009) RY*( 2) H 10 s( 0.06%)p99.99( 99.94%) 138. (0.00007) RY*( 3) H 10 s( 0.74%)p99.99( 99.26%) 139. (0.00001) RY*( 4) H 10 s( 0.42%)p99.99( 99.58%) 140. (0.00129) RY*( 1) H 11 s( 98.84%)p 0.01( 1.16%) -0.0028 0.9942 0.0416 0.0777 -0.0619 141. (0.00009) RY*( 2) H 11 s( 0.04%)p99.99( 99.96%) 142. (0.00007) RY*( 3) H 11 s( 0.78%)p99.99( 99.22%) 143. (0.00001) RY*( 4) H 11 s( 0.42%)p99.99( 99.58%) 144. (0.00051) RY*( 1) H 12 s( 94.87%)p 0.05( 5.13%) 0.0002 0.9740 -0.1592 -0.1337 -0.0899 145. (0.00008) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 146. (0.00006) RY*( 3) H 12 s( 4.86%)p19.59( 95.14%) 147. (0.00001) RY*( 4) H 12 s( 0.35%)p99.99( 99.65%) 148. (0.00071) RY*( 1) H 13 s( 97.60%)p 0.02( 2.40%) -0.0008 0.9879 -0.1174 0.0369 -0.0942 149. (0.00007) RY*( 2) H 13 s( 1.72%)p57.21( 98.28%) 150. (0.00008) RY*( 3) H 13 s( 0.45%)p99.99( 99.55%) 151. (0.00001) RY*( 4) H 13 s( 0.32%)p99.99( 99.68%) 152. (0.00070) RY*( 1) H 14 s( 97.56%)p 0.02( 2.44%) -0.0008 0.9877 -0.1269 -0.0613 0.0672 153. (0.00007) RY*( 2) H 14 s( 1.83%)p53.70( 98.17%) 154. (0.00008) RY*( 3) H 14 s( 0.38%)p99.99( 99.62%) 155. (0.00001) RY*( 4) H 14 s( 0.31%)p99.99( 99.69%) 156. (0.00462) RY*( 1) C 15 s( 1.31%)p68.26( 89.64%)d 6.89( 9.04%) 0.0000 0.0145 0.1135 0.0071 0.0107 0.2968 0.0079 0.3464 0.0401 0.8286 -0.0952 -0.1318 -0.0570 -0.0177 0.2458 157. (0.00306) RY*( 2) C 15 s( 1.95%)p46.88( 91.50%)d 3.36( 6.55%) 0.0000 -0.0046 0.1393 0.0091 -0.0092 -0.6196 -0.0192 0.7232 0.0044 -0.0873 0.2061 -0.0077 -0.1347 0.0689 0.0086 158. (0.00207) RY*( 3) C 15 s( 3.11%)p25.23( 78.48%)d 5.92( 18.41%) 0.0000 0.0100 0.1747 0.0217 0.0064 -0.5762 0.0172 -0.5395 0.0016 0.4018 0.1683 -0.0891 0.1221 0.3532 0.0900 159. (0.00109) RY*( 4) C 15 s( 87.99%)p 0.11( 9.94%)d 0.02( 2.07%) 0.0000 0.0049 0.9358 0.0647 -0.0319 0.2319 -0.0169 -0.0042 0.0057 -0.2104 -0.0004 -0.0580 0.0802 0.1042 -0.0030 160. (0.00040) RY*( 5) C 15 s( 0.10%)p 5.74( 0.56%)d99.99( 99.34%) 0.0000 0.0005 0.0304 -0.0077 -0.0040 0.0337 -0.0019 -0.0625 -0.0037 -0.0237 -0.2626 0.5412 -0.6538 0.4140 0.1807 161. (0.00019) RY*( 6) C 15 s( 8.79%)p 1.70( 14.96%)d 8.68( 76.25%) 0.0000 0.0037 0.1968 0.2216 0.0160 -0.3238 0.0082 -0.1080 -0.0058 0.1810 -0.4731 0.2638 -0.0688 -0.6268 -0.2673 162. (0.00010) RY*( 7) C 15 s( 0.49%)p 6.39( 3.11%)d99.99( 96.41%) 163. (0.00008) RY*( 8) C 15 s( 4.34%)p 1.10( 4.78%)d20.92( 90.88%) 164. (0.00003) RY*( 9) C 15 s( 0.63%)p 9.90( 6.27%)d99.99( 93.09%) 165. (0.00002) RY*(10) C 15 s( 91.22%)p 0.01( 1.04%)d 0.08( 7.74%) 166. (0.00399) RY*( 1) C 16 s( 0.32%)p99.99( 87.91%)d37.03( 11.77%) 0.0000 -0.0041 0.0560 0.0048 -0.0115 -0.3021 -0.0052 -0.2134 -0.0217 -0.8612 -0.1083 -0.1951 0.0022 -0.0901 0.2445 167. (0.00254) RY*( 2) C 16 s( 2.89%)p31.67( 91.47%)d 1.95( 5.64%) 0.0000 0.0148 0.1665 0.0305 -0.0106 0.4547 0.0025 -0.8385 0.0010 0.0687 0.1913 -0.0306 -0.0644 0.0481 0.1115 168. (0.00172) RY*( 3) C 16 s( 17.86%)p 3.76( 67.17%)d 0.84( 14.97%) 0.0000 -0.0075 0.4208 0.0393 0.0144 0.6035 0.0132 0.4532 0.0025 -0.3190 0.2279 -0.1198 0.1012 0.2693 0.0252 169. (0.00041) RY*( 4) C 16 s( 1.10%)p 0.46( 0.50%)d89.48( 98.40%) 0.0000 0.0010 0.1047 0.0056 0.0032 -0.0346 0.0043 0.0318 -0.0073 0.0523 -0.3965 0.2531 -0.5667 0.5468 0.3777 170. (0.00027) RY*( 5) C 16 s( 56.37%)p 0.59( 33.47%)d 0.18( 10.16%) 0.0000 0.0077 0.7434 -0.1047 0.0287 -0.5140 0.0013 -0.0669 -0.0201 0.2544 0.1775 -0.1353 0.1726 0.1380 0.0542 171. (0.00019) RY*( 6) C 16 s( 25.93%)p 0.09( 2.35%)d 2.77( 71.72%) 0.0000 0.0019 0.4746 0.1843 -0.0002 0.1444 0.0027 0.0216 0.0015 -0.0471 -0.4140 0.3338 -0.1970 -0.5914 -0.2140 172. (0.00016) RY*( 7) C 16 s( 0.85%)p 3.12( 2.65%)d99.99( 96.50%) 0.0000 0.0020 0.0006 0.0922 -0.0061 0.1101 0.0195 -0.1070 -0.0068 0.0498 -0.6130 0.0523 0.7236 0.2411 0.0686 173. (0.00002) RY*( 8) C 16 s( 10.78%)p 0.49( 5.32%)d 7.78( 83.89%) 174. (0.00002) RY*( 9) C 16 s( 0.48%)p14.96( 7.15%)d99.99( 92.37%) 175. (0.00001) RY*(10) C 16 s( 83.36%)p 0.03( 2.23%)d 0.17( 14.41%) 176. (0.00120) RY*( 1) H 17 s( 98.72%)p 0.01( 1.28%) -0.0021 0.9936 -0.0724 0.0202 -0.0847 177. (0.00007) RY*( 2) H 17 s( 0.60%)p99.99( 99.40%) 178. (0.00007) RY*( 3) H 17 s( 0.02%)p99.99( 99.98%) 179. (0.00001) RY*( 4) H 17 s( 0.74%)p99.99( 99.26%) 180. (0.00100) RY*( 1) H 18 s( 94.66%)p 0.06( 5.34%) 0.0023 0.9729 0.0300 0.0322 0.2269 181. (0.00020) RY*( 2) H 18 s( 4.97%)p19.13( 95.03%) -0.0088 0.2227 0.1163 -0.0162 -0.9677 182. (0.00011) RY*( 3) H 18 s( 0.02%)p99.99( 99.98%) -0.0085 0.0130 -0.6198 0.7800 -0.0845 183. (0.00002) RY*( 4) H 18 s( 0.43%)p99.99( 99.57%) 184. (0.00412) RY*( 1) C 19 s( 0.12%)p99.99( 88.42%)d93.01( 11.45%) 0.0000 -0.0002 0.0351 0.0013 -0.0148 -0.4331 -0.0115 -0.2470 -0.0283 -0.7965 0.1445 0.1686 0.0365 0.0882 -0.2369 185. (0.00233) RY*( 2) C 19 s( 9.89%)p 7.68( 75.91%)d 1.44( 14.20%) 0.0000 -0.0066 0.3112 0.0444 -0.0074 -0.6647 -0.0061 0.5228 0.0087 0.2091 0.2747 -0.1337 -0.0100 0.1655 0.1456 186. (0.00104) RY*( 3) C 19 s( 6.64%)p 9.09( 60.37%)d 4.97( 32.99%) 0.0000 0.0109 0.2552 0.0341 -0.0127 -0.1319 0.0085 -0.6988 0.0032 0.3126 0.0657 -0.1597 0.2406 0.4819 0.0998 187. (0.00039) RY*( 4) C 19 s( 0.07%)p 4.14( 0.28%)d99.99( 99.65%) 0.0000 0.0000 0.0246 -0.0089 -0.0033 0.0472 -0.0026 0.0240 -0.0019 0.0005 -0.1792 0.4115 -0.7090 0.5171 0.1579 188. (0.00025) RY*( 5) C 19 s( 46.21%)p 0.94( 43.61%)d 0.22( 10.18%) 0.0000 0.0012 0.6720 -0.1024 -0.0221 0.5090 -0.0150 0.2455 0.0165 -0.3403 0.0408 -0.1171 0.1694 0.2163 0.1046 189. (0.00009) RY*( 6) C 19 s( 37.64%)p 0.15( 5.53%)d 1.51( 56.83%) 190. (0.00006) RY*( 7) C 19 s( 11.73%)p 0.88( 10.38%)d 6.64( 77.89%) 191. (0.00001) RY*( 8) C 19 s( 84.69%)p 0.05( 4.34%)d 0.13( 10.97%) 192. (0.00000) RY*( 9) C 19 s( 2.09%)p 2.13( 4.45%)d44.73( 93.46%) 193. (0.00000) RY*(10) C 19 s( 0.85%)p 8.13( 6.95%)d99.99( 92.20%) 194. (0.00152) RY*( 1) H 20 s( 98.55%)p 0.01( 1.45%) -0.0007 0.9927 -0.0207 -0.0776 -0.0899 195. (0.00023) RY*( 2) H 20 s( 0.15%)p99.99( 99.85%) -0.0013 0.0392 0.1614 0.9069 -0.3873 196. (0.00008) RY*( 3) H 20 s( 0.49%)p99.99( 99.51%) 197. (0.00001) RY*( 4) H 20 s( 0.89%)p99.99( 99.11%) 198. (0.00123) RY*( 1) H 21 s( 99.00%)p 0.01( 1.00%) -0.0021 0.9950 0.0323 0.0778 0.0538 199. (0.00009) RY*( 2) H 21 s( 0.04%)p99.99( 99.96%) 200. (0.00006) RY*( 3) H 21 s( 0.58%)p99.99( 99.42%) 201. (0.00001) RY*( 4) H 21 s( 0.46%)p99.99( 99.54%) 202. (0.00229) RY*( 1) C 22 s( 2.46%)p33.73( 82.96%)d 5.93( 14.58%) 0.0000 -0.0092 0.1554 0.0188 0.0114 0.3051 0.0174 0.7440 -0.0118 -0.4271 0.0407 -0.1169 0.1424 0.3223 0.0793 203. (0.00197) RY*( 2) C 22 s( 0.00%)p 1.00( 78.42%)d 0.28( 21.58%) 0.0000 -0.0003 0.0065 0.0003 0.0073 0.3596 0.0058 0.2869 0.0148 0.7565 0.0440 0.2999 -0.1997 0.2310 -0.1751 204. (0.00028) RY*( 3) C 22 s( 19.82%)p 3.83( 75.96%)d 0.21( 4.22%) 0.0000 -0.0063 0.4450 -0.0107 0.0240 -0.7387 -0.0210 0.4190 -0.0038 0.1932 -0.0802 0.0826 -0.0307 -0.1630 -0.0380 205. (0.00011) RY*( 4) C 22 s( 57.43%)p 0.35( 20.11%)d 0.39( 22.46%) 0.0000 0.0048 0.6655 0.3624 -0.0044 0.4002 -0.0017 -0.1496 0.0028 -0.1362 -0.0585 0.1850 -0.1395 -0.4050 -0.0590 206. (0.00002) RY*( 5) C 22 s( 6.85%)p 0.47( 3.24%)d13.13( 89.91%) 207. (0.00000) RY*( 6) C 22 s( 91.96%)p 0.03( 3.18%)d 0.05( 4.86%) 208. (0.00000) RY*( 7) C 22 s( 4.29%)p 2.79( 11.97%)d19.51( 83.74%) 209. (0.00001) RY*( 8) C 22 s( 0.83%)p 6.56( 5.42%)d99.99( 93.76%) 210. (0.00000) RY*( 9) C 22 s( 16.08%)p 0.99( 15.89%)d 4.23( 68.03%) 211. (0.00001) RY*(10) C 22 s( 0.27%)p11.22( 3.05%)d99.99( 96.67%) 212. (0.00119) RY*( 1) H 23 s( 98.76%)p 0.01( 1.24%) -0.0025 0.9938 -0.0120 0.0495 0.0991 213. (0.00009) RY*( 2) H 23 s( 0.06%)p99.99( 99.94%) 214. (0.00007) RY*( 3) H 23 s( 0.85%)p99.99( 99.15%) 215. (0.00001) RY*( 4) H 23 s( 0.41%)p99.99( 99.59%) 216. (0.00128) RY*( 1) H 24 s( 98.79%)p 0.01( 1.21%) -0.0028 0.9939 -0.0873 -0.0142 -0.0653 217. (0.00009) RY*( 2) H 24 s( 0.04%)p99.99( 99.96%) 218. (0.00006) RY*( 3) H 24 s( 0.84%)p99.99( 99.16%) 219. (0.00001) RY*( 4) H 24 s( 0.40%)p99.99( 99.60%) 220. (0.00050) RY*( 1) H 25 s( 94.88%)p 0.05( 5.12%) 0.0002 0.9741 0.2068 -0.0444 -0.0802 221. (0.00006) RY*( 2) H 25 s( 4.05%)p23.67( 95.95%) 222. (0.00007) RY*( 3) H 25 s( 0.79%)p99.99( 99.21%) 223. (0.00001) RY*( 4) H 25 s( 0.36%)p99.99( 99.64%) 224. (0.00069) RY*( 1) H 26 s( 97.53%)p 0.03( 2.47%) -0.0008 0.9876 0.0485 -0.1181 -0.0916 225. (0.00007) RY*( 2) H 26 s( 1.20%)p82.64( 98.80%) 226. (0.00007) RY*( 3) H 26 s( 1.04%)p95.19( 98.96%) 227. (0.00001) RY*( 4) H 26 s( 0.31%)p99.99( 99.69%) 228. (0.00072) RY*( 1) H 27 s( 97.63%)p 0.02( 2.37%) -0.0009 0.9881 0.1224 -0.0590 0.0723 229. (0.00007) RY*( 2) H 27 s( 1.73%)p56.84( 98.27%) 230. (0.00008) RY*( 3) H 27 s( 0.42%)p99.99( 99.58%) 231. (0.00000) RY*( 4) H 27 s( 0.30%)p99.99( 99.70%) 232. (0.00520) RY*( 1) C 28 s( 0.84%)p99.99( 91.44%)d 9.15( 7.71%) 0.0000 0.0038 0.0912 0.0100 -0.0060 -0.3630 0.0278 0.6378 0.0234 0.6120 0.1553 0.1047 0.0847 0.0145 0.1862 233. (0.00316) RY*( 2) C 28 s( 2.28%)p39.83( 90.91%)d 2.98( 6.81%) 0.0000 -0.0025 0.1503 0.0147 0.0216 -0.3778 -0.0078 -0.7161 -0.0035 0.5030 -0.1544 0.1825 0.0524 0.0895 -0.0134 234. (0.00195) RY*( 3) C 28 s( 9.23%)p 7.74( 71.44%)d 2.09( 19.33%) 0.0000 0.0078 0.3019 0.0338 -0.0100 0.7592 -0.0011 0.0082 0.0038 0.3712 -0.2909 0.1743 -0.0153 -0.1368 0.2436 235. (0.00085) RY*( 4) C 28 s( 81.54%)p 0.20( 16.42%)d 0.03( 2.04%) 0.0000 0.0057 0.9004 0.0681 0.0269 -0.2333 -0.0085 0.0751 0.0202 -0.3208 -0.0651 -0.0647 -0.0999 -0.0278 0.0353 236. (0.00043) RY*( 5) C 28 s( 0.18%)p 0.84( 0.16%)d99.99( 99.66%) 0.0000 0.0004 0.0409 0.0131 0.0061 0.0012 -0.0027 -0.0290 -0.0047 0.0255 0.3467 0.4424 -0.1875 -0.6969 -0.3997 237. (0.00021) RY*( 6) C 28 s( 8.82%)p 1.87( 16.47%)d 8.47( 74.72%) 0.0000 0.0025 0.1776 0.2379 -0.0124 0.2470 0.0033 -0.0937 -0.0134 0.3075 0.4960 -0.5517 -0.0351 0.1704 -0.4080 238. (0.00008) RY*( 7) C 28 s( 2.36%)p 1.85( 4.37%)d39.47( 93.27%) 239. (0.00003) RY*( 8) C 28 s( 0.23%)p 4.79( 1.11%)d99.99( 98.65%) 240. (0.00003) RY*( 9) C 28 s( 3.06%)p 2.18( 6.69%)d29.45( 90.25%) 241. (0.00002) RY*(10) C 28 s( 91.36%)p 0.01( 1.30%)d 0.08( 7.34%) 242. (0.00457) RY*( 1) C 29 s( 0.35%)p99.99( 88.92%)d30.36( 10.72%) 0.0000 0.0030 0.0593 0.0027 -0.0073 -0.3562 0.0223 0.7356 0.0115 0.4696 -0.1767 -0.0036 -0.1370 -0.0842 -0.2239 243. (0.00252) RY*( 2) C 29 s( 0.50%)p99.99( 93.50%)d12.07( 6.01%) 0.0000 0.0142 0.0682 0.0114 0.0034 0.7607 0.0034 0.5284 0.0090 -0.2773 -0.0867 0.1624 0.0992 0.1058 -0.0716 244. (0.00181) RY*( 3) C 29 s( 22.99%)p 2.75( 63.12%)d 0.60( 13.89%) 0.0000 -0.0041 0.4762 0.0559 -0.0101 -0.4377 -0.0042 0.1630 -0.0062 -0.6426 -0.2315 0.2006 0.0526 -0.0816 0.1889 245. (0.00041) RY*( 4) C 29 s( 0.29%)p 0.16( 0.05%)d99.99( 99.67%) 0.0000 0.0004 0.0535 0.0012 -0.0015 0.0204 0.0021 -0.0025 0.0019 -0.0064 -0.4934 -0.6034 -0.1078 0.5781 0.2081 246. (0.00026) RY*( 5) C 29 s( 30.45%)p 1.17( 35.71%)d 1.11( 33.84%) 0.0000 0.0058 0.5256 -0.1677 -0.0133 0.2221 0.0116 -0.2458 -0.0287 0.4962 -0.3511 0.3546 0.0510 -0.0744 0.2851 247. (0.00020) RY*( 6) C 29 s( 48.53%)p 0.02( 1.07%)d 1.04( 50.40%) 0.0000 0.0044 0.6847 0.1284 -0.0039 0.0544 0.0044 -0.0515 -0.0100 0.0703 0.4699 -0.3233 0.0669 0.1512 -0.3890 248. (0.00007) RY*( 7) C 29 s( 1.44%)p 3.41( 4.92%)d64.96( 93.64%) 249. (0.00001) RY*( 8) C 29 s( 0.25%)p 0.68( 0.17%)d99.99( 99.57%) 250. (0.00001) RY*( 9) C 29 s( 95.09%)p 0.02( 1.81%)d 0.03( 3.10%) 251. (0.00001) RY*(10) C 29 s( 0.06%)p99.99( 10.96%)d99.99( 88.98%) 252. (0.00104) RY*( 1) H 30 s( 98.94%)p 0.01( 1.06%) -0.0011 0.9947 -0.0199 -0.0968 -0.0294 253. (0.00007) RY*( 2) H 30 s( 0.02%)p99.99( 99.98%) 254. (0.00007) RY*( 3) H 30 s( 0.51%)p99.99( 99.49%) 255. (0.00001) RY*( 4) H 30 s( 0.61%)p99.99( 99.39%) 256. (0.00153) RY*( 1) H 31 s( 97.32%)p 0.03( 2.68%) 0.0015 0.9865 0.0165 0.1516 0.0596 257. (0.00032) RY*( 2) H 31 s( 1.13%)p87.46( 98.87%) -0.0093 0.1059 -0.3616 -0.8196 0.4316 258. (0.00007) RY*( 3) H 31 s( 0.89%)p99.99( 99.11%) 259. (0.00002) RY*( 4) H 31 s( 0.73%)p99.99( 99.27%) 260. (0.00397) RY*( 1) C 32 s( 0.00%)p 1.00( 87.83%)d 0.14( 12.16%) 0.0000 -0.0006 0.0000 0.0013 0.0074 0.2483 -0.0268 -0.7244 -0.0194 -0.5392 -0.1871 -0.0610 -0.1426 -0.0282 -0.2486 261. (0.00218) RY*( 2) C 32 s( 10.06%)p 7.42( 74.62%)d 1.52( 15.32%) 0.0000 -0.0067 0.3135 0.0474 0.0096 -0.2128 -0.0028 -0.5475 0.0069 0.6333 -0.2467 0.2803 0.0912 0.0106 0.0731 262. (0.00102) RY*( 3) C 32 s( 7.06%)p 8.53( 60.20%)d 4.64( 32.74%) 0.0000 0.0111 0.2635 0.0317 -0.0029 0.7477 -0.0093 0.1947 0.0123 0.0696 -0.3098 0.1828 -0.1084 -0.2973 0.3130 263. (0.00039) RY*( 4) C 32 s( 0.37%)p 0.61( 0.22%)d99.99( 99.41%) 0.0000 0.0003 0.0606 -0.0043 0.0008 -0.0135 0.0020 -0.0015 0.0035 -0.0452 -0.4235 -0.4980 0.0238 0.6051 0.4473 264. (0.00022) RY*( 5) C 32 s( 38.18%)p 1.26( 48.15%)d 0.36( 13.68%) 0.0000 0.0007 0.6025 -0.1368 0.0231 -0.4804 -0.0070 0.1912 0.0187 -0.4617 -0.2245 0.1827 -0.0101 -0.1984 0.1162 265. (0.00009) RY*( 6) C 32 s( 41.95%)p 0.06( 2.55%)d 1.32( 55.50%) 266. (0.00006) RY*( 7) C 32 s( 13.15%)p 0.80( 10.48%)d 5.81( 76.37%) 267. (0.00000) RY*( 8) C 32 s( 3.21%)p 0.09( 0.29%)d30.08( 96.51%) 268. (0.00001) RY*( 9) C 32 s( 10.36%)p 1.13( 11.70%)d 7.52( 77.94%) 269. (0.00001) RY*(10) C 32 s( 75.61%)p 0.06( 4.20%)d 0.27( 20.19%) 270. (0.00114) RY*( 1) H 33 s( 98.78%)p 0.01( 1.22%) -0.0024 0.9939 -0.0175 -0.0713 -0.0827 271. (0.00010) RY*( 2) H 33 s( 0.01%)p 1.00( 99.99%) 272. (0.00007) RY*( 3) H 33 s( 0.81%)p99.99( 99.19%) 273. (0.00001) RY*( 4) H 33 s( 0.49%)p99.99( 99.51%) 274. (0.00136) RY*( 1) H 34 s( 98.81%)p 0.01( 1.19%) -0.0012 0.9940 -0.0331 0.0958 0.0407 275. (0.00022) RY*( 2) H 34 s( 0.09%)p99.99( 99.91%) -0.0046 0.0298 -0.8014 -0.5968 0.0268 276. (0.00007) RY*( 3) H 34 s( 0.47%)p99.99( 99.53%) 277. (0.00001) RY*( 4) H 34 s( 0.71%)p99.99( 99.29%) 278. (0.00227) RY*( 1) C 35 s( 2.37%)p34.85( 82.73%)d 6.27( 14.89%) 0.0000 -0.0091 0.1527 0.0184 -0.0220 -0.8734 -0.0001 -0.0879 -0.0094 -0.2372 -0.2238 0.1312 -0.0761 -0.1886 0.2007 279. (0.00195) RY*( 2) C 35 s( 0.00%)p 1.00( 78.13%)d 0.28( 21.87%) 0.0000 -0.0003 0.0054 0.0005 0.0038 0.2072 -0.0139 -0.6945 -0.0101 -0.5057 0.0347 -0.1157 0.1337 0.2226 0.3697 280. (0.00028) RY*( 3) C 35 s( 19.58%)p 3.94( 77.10%)d 0.17( 3.32%) 0.0000 -0.0062 0.4422 -0.0141 0.0114 -0.1296 0.0199 -0.5319 -0.0227 0.6858 0.1098 -0.1146 0.0210 0.0440 -0.0749 281. (0.00011) RY*( 4) C 35 s( 60.11%)p 0.31( 18.79%)d 0.35( 21.10%) 0.0000 0.0047 0.6834 0.3661 0.0036 -0.0042 -0.0012 0.2546 0.0032 -0.3508 0.2544 -0.1845 0.1308 0.1826 -0.2485 282. (0.00000) RY*( 5) C 35 s( 95.74%)p 0.04( 3.74%)d 0.01( 0.51%) 283. (0.00001) RY*( 6) C 35 s( 9.91%)p 0.82( 8.09%)d 8.27( 82.00%) 284. (0.00001) RY*( 7) C 35 s( 4.47%)p 0.79( 3.52%)d20.59( 92.01%) 285. (0.00000) RY*( 8) C 35 s( 1.17%)p 2.25( 2.65%)d81.86( 96.18%) 286. (0.00000) RY*( 9) C 35 s( 1.87%)p 3.94( 7.36%)d48.59( 90.77%) 287. (0.00000) RY*(10) C 35 s( 4.75%)p 3.80( 18.08%)d16.23( 77.16%) 288. (0.00125) RY*( 1) H 36 s( 98.83%)p 0.01( 1.17%) -0.0027 0.9941 -0.0229 0.0445 0.0958 289. (0.00009) RY*( 2) H 36 s( 0.07%)p99.99( 99.93%) 290. (0.00006) RY*( 3) H 36 s( 0.77%)p99.99( 99.23%) 291. (0.00001) RY*( 4) H 36 s( 0.41%)p99.99( 99.59%) 292. (0.00129) RY*( 1) H 37 s( 98.83%)p 0.01( 1.17%) -0.0028 0.9941 0.0314 -0.1031 -0.0117 293. (0.00009) RY*( 2) H 37 s( 0.04%)p99.99( 99.96%) 294. (0.00007) RY*( 3) H 37 s( 0.78%)p99.99( 99.22%) 295. (0.00001) RY*( 4) H 37 s( 0.43%)p99.99( 99.57%) 296. (0.00051) RY*( 1) H 38 s( 94.96%)p 0.05( 5.04%) 0.0002 0.9745 -0.0362 0.1199 -0.1864 297. (0.00007) RY*( 2) H 38 s( 1.79%)p54.83( 98.21%) 298. (0.00007) RY*( 3) H 38 s( 2.97%)p32.66( 97.03%) 299. (0.00001) RY*( 4) H 38 s( 0.36%)p99.99( 99.64%) 300. (0.00072) RY*( 1) H 39 s( 97.66%)p 0.02( 2.34%) -0.0009 0.9882 0.0786 0.0007 -0.1313 301. (0.00008) RY*( 2) H 39 s( 0.46%)p99.99( 99.54%) 302. (0.00007) RY*( 3) H 39 s( 1.66%)p59.37( 98.34%) 303. (0.00001) RY*( 4) H 39 s( 0.31%)p99.99( 99.69%) 304. (0.00069) RY*( 1) H 40 s( 97.55%)p 0.03( 2.45%) -0.0008 0.9877 0.0314 0.1509 -0.0278 305. (0.00008) RY*( 2) H 40 s( 0.07%)p99.99( 99.93%) 306. (0.00007) RY*( 3) H 40 s( 2.15%)p45.56( 97.85%) 307. (0.00001) RY*( 4) H 40 s( 0.31%)p99.99( 99.69%) 308. (0.00465) RY*( 1) C 41 s( 0.06%)p99.99( 91.84%)d99.99( 8.10%) 0.0000 -0.0038 0.0239 -0.0009 -0.0253 -0.6160 0.0218 0.7215 0.0019 0.1314 -0.0240 0.1677 -0.1793 -0.1411 -0.0147 309. (0.00263) RY*( 2) C 41 s( 2.18%)p42.69( 93.23%)d 2.10( 4.59%) 0.0000 -0.0082 0.1473 0.0091 0.0070 0.5561 0.0006 0.3419 -0.0304 0.7107 -0.0575 -0.0226 -0.0259 0.0005 0.2035 310. (0.00208) RY*( 3) C 41 s( 1.58%)p50.58( 80.09%)d11.58( 18.33%) 0.0000 0.0044 0.1233 0.0249 0.0116 0.4432 -0.0018 0.4746 0.0065 -0.6156 -0.0802 -0.3130 -0.2667 -0.0787 -0.0392 311. (0.00115) RY*( 4) C 41 s( 90.04%)p 0.07( 6.06%)d 0.04( 3.90%) 0.0000 0.0090 0.9462 0.0702 0.0078 -0.1600 0.0197 -0.1790 -0.0235 0.0440 0.0401 -0.1127 -0.0996 -0.0159 -0.1207 312. (0.00046) RY*( 5) C 41 s( 0.07%)p 7.95( 0.53%)d99.99( 99.40%) 0.0000 -0.0002 0.0014 0.0258 0.0034 0.0612 -0.0070 0.0303 -0.0011 -0.0238 0.1346 0.3343 -0.4402 0.8098 -0.1207 313. (0.00025) RY*( 6) C 41 s( 8.40%)p 1.63( 13.66%)d 9.28( 77.94%) 0.0000 0.0024 0.2228 0.1852 0.0009 0.1490 -0.0051 0.2049 0.0142 -0.2688 -0.0651 0.5957 0.6245 0.0931 0.1469 314. (0.00008) RY*( 7) C 41 s( 0.59%)p 9.20( 5.47%)d99.99( 93.94%) 315. (0.00004) RY*( 8) C 41 s( 0.34%)p23.35( 7.96%)d99.99( 91.69%) 316. (0.00004) RY*( 9) C 41 s( 8.39%)p 0.06( 0.49%)d10.86( 91.13%) 317. (0.00002) RY*(10) C 41 s( 88.27%)p 0.01( 0.98%)d 0.12( 10.75%) 318. (0.00387) RY*( 1) C 42 s( 0.01%)p 1.00( 87.92%)d 0.14( 12.08%) 0.0000 0.0045 0.0020 0.0052 0.0167 0.6584 -0.0131 -0.6394 -0.0043 -0.1909 -0.0624 0.1881 -0.1147 -0.2592 -0.0335 319. (0.00257) RY*( 2) C 42 s( 4.97%)p17.98( 89.44%)d 1.12( 5.59%) 0.0000 0.0172 0.2197 0.0339 0.0101 -0.6248 0.0098 -0.5192 -0.0042 -0.4839 -0.1314 -0.1249 -0.1152 0.0330 0.0931 320. (0.00161) RY*( 3) C 42 s( 15.22%)p 4.56( 69.44%)d 1.01( 15.34%) 0.0000 -0.0167 0.3890 0.0247 -0.0006 -0.0976 -0.0094 -0.3187 0.0220 0.7634 -0.0073 -0.2328 -0.3040 -0.0446 -0.0691 321. (0.00044) RY*( 4) C 42 s( 32.90%)p 0.33( 10.76%)d 1.71( 56.34%) 0.0000 0.0083 0.5725 0.0328 -0.0129 0.1617 -0.0115 0.1850 0.0237 -0.2154 -0.0455 -0.4112 0.3968 -0.2957 -0.3838 322. (0.00035) RY*( 5) C 42 s( 14.07%)p 0.47( 6.54%)d 5.64( 79.39%) 0.0000 0.0065 0.3749 0.0105 -0.0060 0.1077 -0.0098 0.1550 0.0156 -0.1715 -0.0428 0.3707 -0.4061 0.5376 -0.4480 323. (0.00023) RY*( 6) C 42 s( 5.92%)p 3.29( 19.50%)d12.59( 74.58%) 0.0000 -0.0052 -0.0945 0.2243 0.0153 -0.2043 0.0173 -0.3212 0.0022 0.2226 0.1530 0.3969 0.6209 0.1414 -0.3991 324. (0.00017) RY*( 7) C 42 s( 30.50%)p 0.04( 1.34%)d 2.24( 68.16%) 0.0000 0.0018 0.5518 0.0221 -0.0102 0.0685 -0.0101 0.0741 -0.0019 0.0549 -0.0450 0.4135 0.2724 0.0609 0.6563 325. (0.00002) RY*( 8) C 42 s( 0.43%)p28.61( 12.16%)d99.99( 87.41%) 326. (0.00003) RY*( 9) C 42 s( 8.77%)p 0.17( 1.53%)d10.23( 89.70%) 327. (0.00001) RY*(10) C 42 s( 87.18%)p 0.02( 1.59%)d 0.13( 11.24%) 328. (0.00111) RY*( 1) H 43 s( 99.28%)p 0.01( 0.72%) -0.0013 0.9964 0.0724 -0.0290 0.0333 329. (0.00009) RY*( 2) H 43 s( 0.23%)p99.99( 99.77%) 330. (0.00006) RY*( 3) H 43 s( 0.10%)p99.99( 99.90%) 331. (0.00001) RY*( 4) H 43 s( 0.46%)p99.99( 99.54%) 332. (0.00128) RY*( 1) H 44 s( 99.05%)p 0.01( 0.95%) -0.0010 0.9953 -0.0548 0.0802 -0.0046 333. (0.00021) RY*( 2) H 44 s( 0.03%)p99.99( 99.97%) 0.0072 0.0164 -0.7027 -0.6931 -0.1597 334. (0.00007) RY*( 3) H 44 s( 0.42%)p99.99( 99.58%) 335. (0.00001) RY*( 4) H 44 s( 0.57%)p99.99( 99.43%) 336. (0.00455) RY*( 1) C 45 s( 0.02%)p99.99( 89.61%)d99.99( 10.37%) 0.0000 -0.0002 0.0148 0.0024 -0.0251 -0.6782 0.0230 0.6524 0.0024 0.0972 -0.0479 0.1892 -0.1549 -0.1996 -0.0415 337. (0.00248) RY*( 2) C 45 s( 9.57%)p 8.09( 77.48%)d 1.35( 12.94%) 0.0000 -0.0067 0.3067 0.0404 0.0029 0.6163 0.0033 0.6153 -0.0126 0.1276 -0.1252 -0.2224 -0.2404 -0.0085 0.0805 338. (0.00105) RY*( 3) C 45 s( 6.77%)p 8.71( 59.00%)d 5.05( 34.23%) 0.0000 0.0109 0.2573 0.0374 0.0109 -0.1394 0.0117 -0.0425 0.0011 -0.7540 0.0450 -0.3624 -0.3246 -0.0491 -0.3180 339. (0.00039) RY*( 4) C 45 s( 0.04%)p 3.06( 0.13%)d99.99( 99.83%) 0.0000 0.0001 0.0207 0.0001 0.0038 -0.0312 -0.0029 0.0091 -0.0013 0.0152 0.0194 0.3547 -0.4242 0.8256 -0.1026 340. (0.00026) RY*( 5) C 45 s( 48.00%)p 0.89( 42.69%)d 0.19( 9.31%) 0.0000 0.0011 0.6866 -0.0927 0.0081 -0.2196 0.0127 -0.3227 -0.0278 0.5230 0.0098 -0.1925 -0.1375 -0.0431 -0.1877 341. (0.00008) RY*( 6) C 45 s( 35.16%)p 0.19( 6.58%)d 1.66( 58.26%) 342. (0.00006) RY*( 7) C 45 s( 13.22%)p 0.78( 10.33%)d 5.78( 76.46%) 343. (0.00001) RY*( 8) C 45 s( 85.85%)p 0.05( 4.02%)d 0.12( 10.12%) 344. (0.00000) RY*( 9) C 45 s( 1.22%)p 0.31( 0.38%)d80.80( 98.40%) 345. (0.00000) RY*(10) C 45 s( 0.07%)p99.99( 10.03%)d99.99( 89.90%) 346. (0.00126) RY*( 1) H 46 s( 97.84%)p 0.02( 2.16%) -0.0001 0.9891 0.1002 -0.1072 0.0112 347. (0.00015) RY*( 2) H 46 s( 0.56%)p99.99( 99.44%) -0.0057 0.0745 0.1803 0.8974 0.3957 348. (0.00008) RY*( 3) H 46 s( 0.38%)p99.99( 99.62%) 349. (0.00002) RY*( 4) H 46 s( 1.31%)p75.37( 98.69%) 350. (0.00164) RY*( 1) H 47 s( 99.37%)p 0.01( 0.63%) -0.0023 0.9968 -0.0683 0.0360 0.0182 351. (0.00014) RY*( 2) H 47 s( 0.05%)p99.99( 99.95%) 0.0032 0.0216 -0.0141 -0.1227 -0.9921 352. (0.00009) RY*( 3) H 47 s( 0.26%)p99.99( 99.74%) 353. (0.00001) RY*( 4) H 47 s( 0.40%)p99.99( 99.60%) 354. (0.00229) RY*( 1) C 48 s( 2.60%)p31.91( 83.03%)d 5.52( 14.37%) 0.0000 -0.0095 0.1599 0.0188 -0.0011 0.0637 -0.0043 -0.0442 0.0236 0.9076 0.0383 -0.2333 -0.2102 -0.0293 -0.2067 355. (0.00195) RY*( 2) C 48 s( 0.00%)p 1.00( 78.12%)d 0.28( 21.88%) 0.0000 -0.0001 0.0010 -0.0005 0.0127 0.6524 -0.0117 -0.5914 -0.0014 -0.0745 -0.0456 0.0513 0.0075 -0.4626 -0.0077 356. (0.00028) RY*( 3) C 48 s( 19.06%)p 3.99( 76.02%)d 0.26( 4.92%) 0.0000 -0.0065 0.4364 -0.0107 -0.0213 0.5858 -0.0224 0.6450 -0.0072 0.0001 -0.0074 0.1518 0.1522 0.0217 0.0494 357. (0.00011) RY*( 4) C 48 s( 56.13%)p 0.36( 20.33%)d 0.42( 23.54%) 0.0000 0.0047 0.6582 0.3578 0.0023 -0.2914 0.0033 -0.3342 -0.0043 0.0817 -0.0891 0.2991 0.2959 0.0473 0.2195 358. (0.00001) RY*( 5) C 48 s( 15.63%)p 0.62( 9.62%)d 4.78( 74.75%) 359. (0.00000) RY*( 6) C 48 s( 0.38%)p 0.99( 0.37%)d99.99( 99.25%) 360. (0.00001) RY*( 7) C 48 s( 8.16%)p 0.53( 4.31%)d10.72( 87.53%) 361. (0.00000) RY*( 8) C 48 s( 95.68%)p 0.04( 3.70%)d 0.01( 0.61%) 362. (0.00000) RY*( 9) C 48 s( 0.00%)p 1.00( 21.19%)d 3.72( 78.81%) 363. (0.00000) RY*(10) C 48 s( 2.34%)p 1.49( 3.49%)d40.25( 94.17%) 364. (0.00125) RY*( 1) H 49 s( 98.76%)p 0.01( 1.24%) -0.0027 0.9938 -0.0357 0.1051 -0.0056 365. (0.00009) RY*( 2) H 49 s( 0.04%)p99.99( 99.96%) 366. (0.00006) RY*( 3) H 49 s( 0.87%)p99.99( 99.13%) 367. (0.00001) RY*( 4) H 49 s( 0.40%)p99.99( 99.60%) 368. (0.00127) RY*( 1) H 50 s( 98.86%)p 0.01( 1.14%) -0.0028 0.9943 0.1010 -0.0262 -0.0224 369. (0.00009) RY*( 2) H 50 s( 0.04%)p99.99( 99.96%) 370. (0.00007) RY*( 3) H 50 s( 0.77%)p99.99( 99.23%) 371. (0.00001) RY*( 4) H 50 s( 0.41%)p99.99( 99.59%) 372. (0.00050) RY*( 1) H 51 s( 94.84%)p 0.05( 5.16%) 0.0002 0.9739 -0.1404 -0.1634 0.0715 373. (0.00007) RY*( 2) H 51 s( 2.26%)p43.25( 97.74%) 374. (0.00007) RY*( 3) H 51 s( 2.62%)p37.17( 97.38%) 375. (0.00001) RY*( 4) H 51 s( 0.36%)p99.99( 99.64%) 376. (0.00069) RY*( 1) H 52 s( 97.49%)p 0.03( 2.51%) -0.0008 0.9874 -0.0151 -0.1492 -0.0512 377. (0.00007) RY*( 2) H 52 s( 2.03%)p48.32( 97.97%) 378. (0.00008) RY*( 3) H 52 s( 0.26%)p99.99( 99.74%) 379. (0.00001) RY*( 4) H 52 s( 0.30%)p99.99( 99.70%) 380. (0.00070) RY*( 1) H 53 s( 97.59%)p 0.02( 2.41%) -0.0008 0.9879 -0.1511 -0.0209 -0.0289 381. (0.00008) RY*( 2) H 53 s( 0.01%)p 1.00( 99.99%) 382. (0.00007) RY*( 3) H 53 s( 2.18%)p44.90( 97.82%) 383. (0.00001) RY*( 4) H 53 s( 0.30%)p99.99( 99.70%) 384. (0.02860) BD*( 1) N 1 - C 2 ( 37.68%) 0.6138* N 1 s( 25.09%)p 2.99( 74.90%)d 0.00( 0.02%) 0.0000 -0.5009 0.0008 -0.0004 -0.4979 0.0072 0.6162 0.0033 0.3482 0.0038 0.0097 0.0055 -0.0066 0.0023 0.0036 ( 62.32%) -0.7895* C 2 s( 22.34%)p 3.47( 77.57%)d 0.00( 0.09%) -0.0002 -0.4722 0.0207 -0.0034 0.4939 0.0198 -0.6357 -0.0146 -0.3564 -0.0076 0.0201 0.0116 -0.0156 0.0051 0.0078 385. (0.03407) BD*( 1) N 1 - C 15 ( 38.09%) 0.6172* N 1 s( 25.00%)p 3.00( 74.98%)d 0.00( 0.02%) 0.0000 -0.5000 0.0000 0.0000 -0.1942 -0.0020 -0.7648 0.0038 0.3565 0.0047 -0.0049 0.0018 0.0085 0.0085 0.0032 ( 61.91%) -0.7868* C 15 s( 21.56%)p 3.63( 78.36%)d 0.00( 0.08%) -0.0001 -0.4638 0.0211 -0.0032 0.2199 0.0064 0.7768 0.0284 -0.3618 -0.0025 -0.0101 0.0052 0.0183 0.0175 0.0073 386. (0.03006) BD*( 1) N 1 - C 28 ( 37.75%) 0.6144* N 1 s( 25.16%)p 2.97( 74.82%)d 0.00( 0.02%) 0.0000 0.5016 -0.0001 -0.0001 -0.8328 0.0038 -0.1837 0.0027 -0.1444 -0.0051 0.0047 0.0039 0.0009 0.0104 -0.0061 ( 62.25%) -0.7890* C 28 s( 21.81%)p 3.58( 78.10%)d 0.00( 0.08%) 0.0002 0.4665 -0.0222 0.0030 0.8520 0.0241 0.1708 0.0076 0.1589 0.0004 0.0097 0.0090 0.0010 0.0221 -0.0128 387. (0.03640) BD*( 1) N 1 - C 41 ( 38.22%) 0.6182* N 1 s( 24.74%)p 3.04( 75.24%)d 0.00( 0.02%) 0.0000 -0.4974 0.0011 -0.0006 -0.1432 0.0041 -0.0369 0.0026 -0.8547 -0.0032 -0.0004 -0.0035 -0.0010 -0.0002 -0.0131 ( 61.78%) -0.7860* C 41 s( 21.76%)p 3.59( 78.16%)d 0.00( 0.09%) -0.0001 -0.4660 0.0205 -0.0031 0.1369 0.0085 0.0245 0.0017 0.8726 0.0265 -0.0013 -0.0079 -0.0015 -0.0007 -0.0281 388. (0.01542) BD*( 1) C 2 - C 3 ( 50.92%) 0.7136* C 2 s( 27.30%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0001 0.5223 -0.0158 0.0015 0.8224 0.0126 0.1697 -0.0042 0.1456 -0.0027 0.0070 0.0060 0.0008 0.0163 -0.0094 ( 49.08%) -0.7006* C 3 s( 26.19%)p 2.82( 73.77%)d 0.00( 0.04%) 0.0001 0.5115 -0.0163 0.0010 -0.8294 -0.0102 -0.1689 -0.0107 -0.1451 -0.0087 0.0066 0.0054 0.0017 0.0150 -0.0093 389. (0.01284) BD*( 1) C 2 - H 4 ( 30.92%) 0.5561* C 2 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.05%) -0.0001 0.5012 0.0096 -0.0014 -0.1632 0.0007 -0.0223 -0.0231 -0.8487 0.0143 0.0009 0.0069 0.0018 0.0013 0.0222 ( 69.08%) -0.8311* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0034 0.0053 0.0001 0.0276 390. (0.01298) BD*( 1) C 2 - H 5 ( 31.15%) 0.5581* C 2 s( 25.30%)p 2.95( 74.65%)d 0.00( 0.05%) -0.0001 0.5029 0.0099 -0.0013 -0.2278 0.0033 -0.7512 0.0008 0.3598 -0.0290 0.0086 -0.0036 -0.0144 -0.0140 -0.0066 ( 68.85%) -0.8298* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0030 0.0072 0.0240 -0.0122 391. (0.01814) BD*( 1) C 3 - C 6 ( 49.08%) 0.7006* C 3 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.04%) -0.0002 -0.5145 0.0178 -0.0007 -0.5009 -0.0046 0.6039 0.0027 0.3449 0.0033 0.0135 0.0075 -0.0101 0.0033 0.0052 ( 50.92%) -0.7136* C 6 s( 26.32%)p 2.80( 73.64%)d 0.00( 0.04%) -0.0002 -0.5129 0.0147 -0.0011 0.4988 0.0056 -0.6084 -0.0101 -0.3424 -0.0051 0.0137 0.0076 -0.0105 0.0030 0.0056 392. (0.01583) BD*( 1) C 3 - H 7 ( 30.58%) 0.5530* C 3 s( 23.71%)p 3.22( 76.24%)d 0.00( 0.05%) 0.0001 -0.4868 -0.0118 0.0007 -0.2015 -0.0109 -0.7772 0.0110 0.3428 -0.0048 -0.0075 0.0035 0.0136 0.0135 0.0066 ( 69.42%) -0.8332* H 7 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0034 0.0064 0.0245 -0.0120 393. (0.01727) BD*( 1) C 3 - H 8 ( 31.19%) 0.5584* C 3 s( 23.64%)p 3.23( 76.31%)d 0.00( 0.05%) 0.0001 -0.4861 -0.0125 0.0005 -0.1409 -0.0130 -0.0387 0.0030 -0.8611 0.0117 0.0000 -0.0061 -0.0010 -0.0015 -0.0213 ( 68.81%) -0.8295* H 8 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0035 0.0046 -0.0015 0.0275 394. (0.00828) BD*( 1) C 6 - C 9 ( 49.80%) 0.7057* C 6 s( 26.25%)p 2.81( 73.71%)d 0.00( 0.04%) -0.0001 -0.5120 0.0187 -0.0005 -0.8294 -0.0181 -0.1678 0.0087 -0.1434 0.0045 -0.0068 -0.0058 -0.0017 -0.0154 0.0094 ( 50.20%) -0.7085* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.04%) -0.0002 -0.5188 0.0156 -0.0019 0.8263 0.0145 0.1644 0.0145 0.1411 0.0095 -0.0065 -0.0056 -0.0012 -0.0156 0.0093 395. (0.01425) BD*( 1) C 6 - H 10 ( 30.39%) 0.5513* C 6 s( 23.77%)p 3.20( 76.18%)d 0.00( 0.05%) -0.0001 0.4874 0.0119 -0.0005 -0.2043 0.0065 -0.7736 0.0035 0.3481 -0.0193 0.0078 -0.0038 -0.0139 -0.0139 -0.0064 ( 69.61%) -0.8343* H 10 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0043 0.0064 0.0251 -0.0116 396. (0.01438) BD*( 1) C 6 - H 11 ( 30.40%) 0.5513* C 6 s( 23.72%)p 3.21( 76.23%)d 0.00( 0.05%) -0.0001 0.4869 0.0119 -0.0005 -0.1429 0.0049 -0.0429 -0.0156 -0.8600 0.0128 -0.0001 0.0061 0.0020 0.0011 0.0214 ( 69.60%) -0.8343* H 11 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0043 0.0044 0.0010 0.0280 397. (0.00496) BD*( 1) C 9 - H 12 ( 30.19%) 0.5495* C 9 s( 24.38%)p 3.10( 75.57%)d 0.00( 0.05%) 0.0000 -0.4938 -0.0013 0.0007 -0.4935 -0.0059 0.6228 -0.0126 0.3522 -0.0080 0.0150 0.0085 -0.0115 0.0037 0.0057 ( 69.81%) -0.8355* H 12 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0011 0.0157 -0.0205 -0.0116 398. (0.00807) BD*( 1) C 9 - H 13 ( 30.61%) 0.5533* C 9 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4934 -0.0049 0.0003 -0.2178 -0.0168 -0.7637 0.0069 0.3537 -0.0041 -0.0084 0.0035 0.0139 0.0133 0.0060 ( 69.39%) -0.8330* H 13 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0020 0.0071 0.0248 -0.0117 399. (0.00809) BD*( 1) C 9 - H 14 ( 30.62%) 0.5534* C 9 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4933 -0.0049 0.0003 -0.1570 -0.0175 -0.0322 0.0004 -0.8544 0.0068 -0.0006 -0.0066 -0.0015 -0.0012 -0.0210 ( 69.38%) -0.8329* H 14 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0020 0.0051 0.0008 0.0278 400. (0.01663) BD*( 1) C 15 - C 16 ( 50.60%) 0.7114* C 15 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0001 0.5190 -0.0170 0.0016 -0.6499 -0.0072 0.5438 0.0102 0.1075 -0.0099 -0.0176 -0.0032 0.0037 0.0024 -0.0096 ( 49.40%) -0.7028* C 16 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0001 0.5113 -0.0158 0.0012 0.6498 0.0144 -0.5512 -0.0021 -0.1073 -0.0108 -0.0162 -0.0035 0.0026 0.0026 -0.0098 401. (0.01394) BD*( 1) C 15 - H 17 ( 30.51%) 0.5524* C 15 s( 25.22%)p 2.96( 74.73%)d 0.00( 0.05%) -0.0001 0.5022 0.0059 -0.0018 0.1488 0.0074 -0.1348 0.0146 -0.8405 0.0145 -0.0017 -0.0070 0.0044 0.0006 0.0210 ( 69.49%) -0.8336* H 17 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0040 -0.0046 0.0050 0.0273 402. (0.01886) BD*( 1) C 15 - H 18 ( 31.38%) 0.5602* C 15 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5128 -0.0140 0.0007 -0.7108 -0.0022 -0.2836 -0.0090 -0.3860 0.0400 -0.0114 -0.0136 -0.0060 -0.0105 0.0064 ( 68.62%) -0.8284* H 18 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0013 0.0241 0.0095 0.0115 403. (0.02019) BD*( 1) C 16 - C 19 ( 49.01%) 0.7001* C 16 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) -0.0001 -0.5126 0.0193 -0.0004 -0.1832 0.0010 -0.7606 -0.0052 0.3527 0.0030 -0.0068 0.0035 0.0122 0.0119 0.0048 ( 50.99%) -0.7141* C 19 s( 26.32%)p 2.80( 73.64%)d 0.00( 0.04%) -0.0002 -0.5128 0.0151 -0.0011 0.1880 0.0045 0.7615 0.0098 -0.3478 -0.0070 -0.0068 0.0038 0.0125 0.0122 0.0056 404. (0.02031) BD*( 1) C 16 - H 20 ( 31.05%) 0.5572* C 16 s( 24.35%)p 3.10( 75.60%)d 0.00( 0.05%) 0.0001 0.4933 0.0124 -0.0004 -0.7221 0.0027 -0.3245 0.0222 -0.3587 0.0053 0.0115 0.0136 0.0065 0.0100 -0.0062 ( 68.95%) -0.8304* H 20 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0030 0.0219 0.0045 0.0167 405. (0.01603) BD*( 1) C 16 - H 21 ( 30.49%) 0.5522* C 16 s( 23.22%)p 3.30( 76.73%)d 0.00( 0.05%) 0.0001 -0.4817 -0.0124 0.0007 0.1452 0.0171 -0.1081 -0.0063 -0.8568 0.0098 0.0015 0.0063 -0.0043 0.0005 -0.0207 ( 69.51%) -0.8337* H 21 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0037 -0.0046 0.0038 0.0275 406. (0.00832) BD*( 1) C 19 - C 22 ( 49.78%) 0.7055* C 19 s( 26.26%)p 2.81( 73.70%)d 0.00( 0.04%) -0.0001 -0.5121 0.0187 -0.0005 0.6477 0.0041 -0.5531 -0.0196 -0.1059 0.0049 0.0167 0.0038 -0.0025 -0.0030 0.0098 ( 50.22%) -0.7087* C 22 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.04%) -0.0002 -0.5188 0.0156 -0.0019 -0.6430 -0.0208 0.5526 0.0026 0.1037 0.0086 0.0170 0.0033 -0.0027 -0.0026 0.0097 407. (0.01413) BD*( 1) C 19 - H 23 ( 30.44%) 0.5517* C 19 s( 23.76%)p 3.21( 76.18%)d 0.00( 0.05%) 0.0001 -0.4873 -0.0119 0.0005 -0.7201 0.0063 -0.3207 -0.0029 -0.3742 0.0202 -0.0116 -0.0141 -0.0060 -0.0102 0.0055 ( 69.56%) -0.8340* H 23 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0040 0.0231 0.0106 0.0124 408. (0.01443) BD*( 1) C 19 - H 24 ( 30.37%) 0.5511* C 19 s( 23.72%)p 3.21( 76.23%)d 0.00( 0.05%) -0.0001 0.4869 0.0121 -0.0006 0.1589 0.0089 -0.1011 0.0137 -0.8523 0.0125 -0.0012 -0.0070 0.0042 -0.0001 0.0208 ( 69.63%) -0.8345* H 24 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0043 -0.0046 0.0033 0.0278 409. (0.00494) BD*( 1) C 22 - H 25 ( 30.19%) 0.5494* C 22 s( 24.39%)p 3.10( 75.57%)d 0.00( 0.05%) 0.0000 -0.4938 -0.0013 0.0007 -0.2029 0.0140 -0.7659 0.0030 0.3573 -0.0074 -0.0078 0.0041 0.0138 0.0133 0.0056 ( 69.81%) -0.8355* H 25 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0011 0.0070 0.0248 -0.0117 410. (0.00804) BD*( 1) C 22 - H 26 ( 30.61%) 0.5533* C 22 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4934 0.0049 -0.0003 -0.7203 -0.0050 -0.3044 0.0177 -0.3799 0.0036 0.0108 0.0138 0.0063 0.0107 -0.0052 ( 69.39%) -0.8330* H 26 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0020 0.0234 0.0098 0.0126 411. (0.00809) BD*( 1) C 22 - H 27 ( 30.61%) 0.5533* C 22 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4933 -0.0049 0.0003 0.1586 0.0102 -0.1190 -0.0138 -0.8464 0.0075 0.0017 0.0068 -0.0049 -0.0004 -0.0204 ( 69.39%) -0.8330* H 27 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0020 -0.0050 0.0040 0.0276 412. (0.01502) BD*( 1) C 28 - C 29 ( 50.75%) 0.7124* C 28 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) 0.0001 0.5225 -0.0148 0.0015 -0.2917 -0.0068 -0.5299 -0.0102 0.6002 0.0041 0.0078 -0.0092 -0.0155 -0.0052 0.0050 ( 49.25%) -0.7018* C 29 s( 26.13%)p 2.83( 73.83%)d 0.00( 0.04%) 0.0001 0.5109 -0.0152 0.0013 0.2990 -0.0066 0.5287 0.0023 -0.6075 -0.0160 0.0073 -0.0077 -0.0154 -0.0044 0.0047 413. (0.01201) BD*( 1) C 28 - H 30 ( 30.64%) 0.5535* C 28 s( 24.91%)p 3.01( 75.04%)d 0.00( 0.05%) -0.0001 0.4990 0.0102 -0.0015 -0.0530 -0.0149 -0.3662 0.0187 -0.7828 0.0051 0.0021 0.0035 0.0141 -0.0036 0.0167 ( 69.36%) -0.8328* H 30 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0030 0.0014 0.0116 0.0255 414. (0.02748) BD*( 1) C 28 - H 31 ( 32.14%) 0.5670* C 28 s( 26.02%)p 2.84( 73.93%)d 0.00( 0.05%) 0.0000 -0.5101 -0.0092 0.0010 0.4286 0.0100 -0.7447 0.0238 -0.0052 0.0158 0.0176 0.0005 -0.0003 0.0082 0.0112 ( 67.86%) -0.8237* H 31 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0016 -0.0155 0.0201 0.0040 415. (0.01773) BD*( 1) C 29 - C 32 ( 49.18%) 0.7013* C 29 s( 26.33%)p 2.80( 73.63%)d 0.00( 0.04%) -0.0001 -0.5128 0.0183 -0.0007 0.8258 0.0055 0.1877 0.0011 0.1382 0.0027 -0.0064 -0.0058 -0.0007 -0.0152 0.0087 ( 50.82%) -0.7129* C 32 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) -0.0002 -0.5128 0.0143 -0.0011 -0.8273 -0.0119 -0.1823 0.0007 -0.1364 -0.0034 -0.0070 -0.0059 -0.0004 -0.0155 0.0088 416. (0.01600) BD*( 1) C 29 - H 33 ( 30.41%) 0.5515* C 29 s( 23.68%)p 3.22( 76.27%)d 0.00( 0.05%) -0.0001 0.4865 0.0105 -0.0009 0.4693 -0.0086 -0.7364 0.0036 -0.0014 0.0123 -0.0169 -0.0007 -0.0003 -0.0080 -0.0117 ( 69.59%) -0.8342* H 33 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0039 -0.0149 0.0238 0.0007 417. (0.02080) BD*( 1) C 29 - H 34 ( 31.13%) 0.5580* C 29 s( 23.92%)p 3.18( 76.03%)d 0.00( 0.05%) 0.0000 -0.4889 -0.0130 0.0005 -0.0869 0.0067 -0.3768 0.0215 -0.7812 -0.0004 -0.0024 -0.0022 -0.0150 0.0037 -0.0157 ( 68.87%) -0.8299* H 34 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0033 -0.0012 0.0103 0.0254 418. (0.00830) BD*( 1) C 32 - C 35 ( 49.80%) 0.7057* C 32 s( 26.27%)p 2.80( 73.69%)d 0.00( 0.04%) -0.0001 -0.5122 0.0189 -0.0005 0.2996 0.0177 0.5319 0.0093 -0.6031 -0.0047 -0.0074 0.0081 0.0156 0.0044 -0.0050 ( 50.20%) -0.7085* C 35 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) -0.0002 -0.5188 0.0157 -0.0018 -0.3012 0.0052 -0.5296 -0.0115 0.5987 0.0187 -0.0076 0.0086 0.0152 0.0045 -0.0048 419. (0.01442) BD*( 1) C 32 - H 36 ( 30.41%) 0.5515* C 32 s( 23.76%)p 3.21( 76.19%)d 0.00( 0.05%) 0.0001 -0.4873 -0.0121 0.0005 0.4653 0.0042 -0.7382 0.0167 -0.0063 0.0114 0.0172 0.0005 0.0001 0.0081 0.0117 ( 69.59%) -0.8342* H 36 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0042 -0.0151 0.0239 0.0006 420. (0.01450) BD*( 1) C 32 - H 37 ( 30.41%) 0.5515* C 32 s( 23.72%)p 3.21( 76.23%)d 0.00( 0.05%) -0.0001 0.4869 0.0117 -0.0006 -0.0900 -0.0132 -0.3710 0.0126 -0.7850 0.0096 0.0023 0.0033 0.0149 -0.0031 0.0160 ( 69.59%) -0.8342* H 37 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0044 0.0028 0.0125 0.0253 421. (0.00495) BD*( 1) C 35 - H 38 ( 30.20%) 0.5495* C 35 s( 24.38%)p 3.10( 75.57%)d 0.00( 0.05%) 0.0000 0.4938 0.0013 -0.0007 -0.8375 0.0083 -0.1769 -0.0060 -0.1508 0.0124 0.0073 0.0067 0.0009 0.0169 -0.0097 ( 69.80%) -0.8355* H 38 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0011 0.0273 0.0055 0.0052 422. (0.00809) BD*( 1) C 35 - H 39 ( 30.61%) 0.5533* C 35 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 0.4934 0.0049 -0.0003 0.4490 -0.0143 -0.7444 -0.0045 -0.0056 0.0111 -0.0170 -0.0007 -0.0003 -0.0089 -0.0110 ( 69.39%) -0.8330* H 39 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0021 -0.0145 0.0243 0.0003 423. (0.00811) BD*( 1) C 35 - H 40 ( 30.62%) 0.5534* C 35 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4934 -0.0049 0.0003 -0.0722 0.0109 -0.3648 0.0147 -0.7858 -0.0038 -0.0019 -0.0028 -0.0143 0.0036 -0.0162 ( 69.38%) -0.8329* H 40 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0020 0.0022 0.0120 0.0255 424. (0.01682) BD*( 1) C 41 - C 42 ( 50.80%) 0.7128* C 41 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.04%) 0.0001 0.5219 -0.0179 0.0015 0.5760 0.0026 0.6047 0.0054 0.1713 0.0107 0.0166 0.0053 0.0053 -0.0005 -0.0094 ( 49.20%) -0.7014* C 42 s( 25.96%)p 2.85( 74.01%)d 0.00( 0.04%) 0.0000 0.5092 -0.0170 0.0011 -0.5787 -0.0129 -0.6112 -0.0150 -0.1762 0.0118 0.0164 0.0048 0.0050 -0.0009 -0.0079 425. (0.01227) BD*( 1) C 41 - H 43 ( 30.68%) 0.5539* C 41 s( 25.34%)p 2.94( 74.61%)d 0.00( 0.05%) -0.0001 0.5033 0.0123 -0.0012 0.2869 -0.0157 -0.7767 0.0112 0.2445 0.0197 -0.0104 0.0044 -0.0111 -0.0134 -0.0082 ( 69.32%) -0.8326* H 43 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0030 -0.0098 0.0251 -0.0077 426. (0.01883) BD*( 1) C 41 - H 44 ( 31.55%) 0.5617* C 41 s( 25.70%)p 2.89( 74.25%)d 0.00( 0.05%) 0.0000 0.5069 0.0083 -0.0012 -0.7523 0.0232 0.1708 -0.0057 0.3829 0.0125 -0.0067 -0.0158 0.0041 0.0134 -0.0036 ( 68.45%) -0.8274* H 44 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0029 0.0221 -0.0091 -0.0124 427. (0.02278) BD*( 1) C 42 - C 45 ( 48.81%) 0.6987* C 42 s( 26.05%)p 2.84( 73.91%)d 0.00( 0.04%) -0.0001 -0.5099 0.0224 -0.0004 -0.1495 -0.0013 -0.0400 -0.0014 -0.8457 -0.0033 -0.0005 -0.0052 -0.0012 -0.0004 -0.0184 ( 51.19%) -0.7155* C 45 s( 26.44%)p 2.78( 73.52%)d 0.00( 0.04%) -0.0002 -0.5139 0.0156 -0.0011 0.1470 0.0009 0.0425 -0.0006 0.8436 0.0128 -0.0011 -0.0054 -0.0011 -0.0003 -0.0190 428. (0.01946) BD*( 1) C 42 - H 46 ( 30.92%) 0.5560* C 42 s( 24.16%)p 3.14( 75.79%)d 0.00( 0.05%) 0.0001 -0.4913 -0.0139 0.0005 -0.7426 -0.0043 0.1739 -0.0177 0.4189 -0.0196 0.0054 0.0158 -0.0045 -0.0133 0.0029 ( 69.08%) -0.8312* H 46 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0030 0.0244 -0.0054 -0.0128 429. (0.01739) BD*( 1) C 42 - H 47 ( 30.75%) 0.5545* C 42 s( 23.88%)p 3.19( 76.07%)d 0.00( 0.05%) 0.0001 -0.4884 -0.0139 0.0005 0.2998 -0.0140 -0.7703 -0.0008 0.2775 -0.0185 0.0115 -0.0049 0.0108 0.0130 0.0079 ( 69.25%) -0.8322* H 47 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0038 -0.0109 0.0258 -0.0063 430. (0.00826) BD*( 1) C 45 - C 48 ( 49.77%) 0.7055* C 45 s( 26.24%)p 2.81( 73.72%)d 0.00( 0.04%) -0.0001 -0.5119 0.0185 -0.0005 -0.5779 -0.0091 -0.6085 -0.0078 -0.1805 -0.0174 -0.0170 -0.0046 -0.0048 0.0009 0.0085 ( 50.23%) -0.7087* C 48 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) -0.0002 -0.5188 0.0154 -0.0019 0.5749 0.0132 0.6049 0.0159 0.1825 -0.0093 -0.0167 -0.0050 -0.0052 0.0009 0.0087 431. (0.01395) BD*( 1) C 45 - H 49 ( 30.35%) 0.5509* C 45 s( 23.73%)p 3.21( 76.22%)d 0.00( 0.05%) -0.0001 0.4870 0.0121 -0.0005 -0.7462 0.0161 0.1755 -0.0119 0.4173 0.0073 -0.0064 -0.0157 0.0042 0.0136 -0.0033 ( 69.65%) -0.8346* H 49 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0041 0.0242 -0.0062 -0.0134 432. (0.01431) BD*( 1) C 45 - H 50 ( 30.41%) 0.5514* C 45 s( 23.66%)p 3.22( 76.29%)d 0.00( 0.05%) -0.0001 0.4863 0.0120 -0.0005 0.2939 -0.0121 -0.7719 0.0137 0.2833 0.0110 -0.0114 0.0049 -0.0109 -0.0131 -0.0076 ( 69.59%) -0.8342* H 50 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0043 -0.0099 0.0250 -0.0090 433. (0.00491) BD*( 1) C 48 - H 51 ( 30.19%) 0.5494* C 48 s( 24.39%)p 3.10( 75.56%)d 0.00( 0.05%) 0.0000 -0.4939 -0.0012 0.0007 -0.1395 -0.0073 -0.0314 -0.0096 -0.8573 0.0106 -0.0007 -0.0057 -0.0010 -0.0004 -0.0210 ( 69.81%) -0.8355* H 51 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0011 0.0043 0.0007 0.0280 434. (0.00800) BD*( 1) C 48 - H 52 ( 30.62%) 0.5533* C 48 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4933 -0.0049 0.0003 -0.7524 -0.0054 0.1718 -0.0136 0.4002 -0.0118 0.0061 0.0154 -0.0040 -0.0134 0.0042 ( 69.38%) -0.8330* H 52 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0019 0.0245 -0.0057 -0.0129 435. (0.00809) BD*( 1) C 48 - H 53 ( 30.62%) 0.5534* C 48 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0000 -0.4933 -0.0049 0.0003 0.2877 -0.0147 -0.7761 -0.0052 0.2657 -0.0106 0.0109 -0.0044 0.0106 0.0130 0.0083 ( 69.38%) -0.8329* H 53 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0020 -0.0095 0.0253 -0.0084 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 ======================================================================================== 2. BD ( 1) N 1 - C 15 114.2 75.3 -- -- -- 66.5 254.3 1.2 5. BD ( 1) C 2 - C 3 80.5 11.2 -- -- -- 100.2 192.1 1.1 17. BD ( 1) C 15 - C 16 83.0 139.3 -- -- -- 97.8 320.2 1.2 19. BD ( 1) C 15 - H 18 64.3 22.3 65.8 22.3 1.6 -- -- -- 21. BD ( 1) C 16 - H 20 114.8 203.8 114.4 202.8 1.1 -- -- -- 29. BD ( 1) C 28 - C 29 45.5 240.3 -- -- -- 135.8 61.2 1.5 34. BD ( 1) C 29 - H 34 25.9 78.3 25.0 77.3 1.1 -- -- -- 41. BD ( 1) C 41 - C 42 77.6 46.5 -- -- -- 100.8 226.6 1.6 45. BD ( 1) C 42 - H 46 118.8 347.3 117.6 348.2 1.4 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C16H36N) 1. BD ( 1) N 1 - C 2 1.97660 2. BD ( 1) N 1 - C 15 1.97679 3. BD ( 1) N 1 - C 28 1.97631 4. BD ( 1) N 1 - C 41 1.97664 5. BD ( 1) C 2 - C 3 1.98339 6. BD ( 1) C 2 - H 4 1.98035 7. BD ( 1) C 2 - H 5 1.97952 8. BD ( 1) C 3 - C 6 1.98280 9. BD ( 1) C 3 - H 7 1.97658 10. BD ( 1) C 3 - H 8 1.97453 11. BD ( 1) C 6 - C 9 1.99087 12. BD ( 1) C 6 - H 10 1.98025 13. BD ( 1) C 6 - H 11 1.98021 14. BD ( 1) C 9 - H 12 1.98754 15. BD ( 1) C 9 - H 13 1.98990 16. BD ( 1) C 9 - H 14 1.98989 17. BD ( 1) C 15 - C 16 1.98346 18. BD ( 1) C 15 - H 17 1.97951 19. BD ( 1) C 15 - H 18 1.97207 20. BD ( 1) C 16 - C 19 1.98230 21. BD ( 1) C 16 - H 20 1.96309 22. BD ( 1) C 16 - H 21 1.97668 23. BD ( 1) C 19 - C 22 1.99081 24. BD ( 1) C 19 - H 23 1.97971 25. BD ( 1) C 19 - H 24 1.98040 26. BD ( 1) C 22 - H 25 1.98756 27. BD ( 1) C 22 - H 26 1.98983 28. BD ( 1) C 22 - H 27 1.98991 29. BD ( 1) C 28 - C 29 1.98379 30. BD ( 1) C 28 - H 30 1.97973 31. BD ( 1) C 28 - H 31 1.97157 32. BD ( 1) C 29 - C 32 1.98264 33. BD ( 1) C 29 - H 33 1.97754 34. BD ( 1) C 29 - H 34 1.97065 35. BD ( 1) C 32 - C 35 1.99086 36. BD ( 1) C 32 - H 36 1.98028 37. BD ( 1) C 32 - H 37 1.98032 38. BD ( 1) C 35 - H 38 1.98753 39. BD ( 1) C 35 - H 39 1.98990 40. BD ( 1) C 35 - H 40 1.98991 41. BD ( 1) C 41 - C 42 1.98338 42. BD ( 1) C 41 - H 43 1.97989 43. BD ( 1) C 41 - H 44 1.97560 44. BD ( 1) C 42 - C 45 1.98218 45. BD ( 1) C 42 - H 46 1.97247 46. BD ( 1) C 42 - H 47 1.97180 47. BD ( 1) C 45 - C 48 1.99076 48. BD ( 1) C 45 - H 49 1.98006 49. BD ( 1) C 45 - H 50 1.98003 50. BD ( 1) C 48 - H 51 1.98759 51. BD ( 1) C 48 - H 52 1.98989 52. BD ( 1) C 48 - H 53 1.98987 53. CR ( 1) N 1 1.99947 54. CR ( 1) C 2 1.99934 55. CR ( 1) C 3 1.99935 56. CR ( 1) C 6 1.99940 57. CR ( 1) C 9 1.99948 58. CR ( 1) C 15 1.99930 59. CR ( 1) C 16 1.99934 60. CR ( 1) C 19 1.99940 61. CR ( 1) C 22 1.99948 62. CR ( 1) C 28 1.99930 63. CR ( 1) C 29 1.99934 64. CR ( 1) C 32 1.99940 65. CR ( 1) C 35 1.99948 66. CR ( 1) C 41 1.99932 67. CR ( 1) C 42 1.99933 68. CR ( 1) C 45 1.99940 69. CR ( 1) C 48 1.99948 70. RY*( 1) N 1 0.00193 71. RY*( 2) N 1 0.00152 72. RY*( 3) N 1 0.00149 73. RY*( 4) N 1 0.00065 74. RY*( 5) N 1 0.00061 75. RY*( 6) N 1 0.00052 76. RY*( 7) N 1 0.00020 77. RY*( 8) N 1 0.00018 78. RY*( 9) N 1 0.00014 79. RY*( 10) N 1 0.00005 80. RY*( 1) C 2 0.00548 81. RY*( 2) C 2 0.00301 82. RY*( 3) C 2 0.00200 83. RY*( 4) C 2 0.00081 84. RY*( 5) C 2 0.00037 85. RY*( 6) C 2 0.00017 86. RY*( 7) C 2 0.00007 87. RY*( 8) C 2 0.00004 88. RY*( 9) C 2 0.00003 89. RY*( 10) C 2 0.00001 90. RY*( 1) C 3 0.00377 91. RY*( 2) C 3 0.00266 92. RY*( 3) C 3 0.00184 93. RY*( 4) C 3 0.00037 94. RY*( 5) C 3 0.00025 95. RY*( 6) C 3 0.00021 96. RY*( 7) C 3 0.00009 97. RY*( 8) C 3 0.00002 98. RY*( 9) C 3 0.00001 99. RY*( 10) C 3 0.00002 100. RY*( 1) H 4 0.00092 101. RY*( 2) H 4 0.00006 102. RY*( 3) H 4 0.00006 103. RY*( 4) H 4 0.00001 104. RY*( 1) H 5 0.00095 105. RY*( 2) H 5 0.00007 106. RY*( 3) H 5 0.00005 107. RY*( 4) H 5 0.00001 108. RY*( 1) C 6 0.00407 109. RY*( 2) C 6 0.00235 110. RY*( 3) C 6 0.00103 111. RY*( 4) C 6 0.00039 112. RY*( 5) C 6 0.00023 113. RY*( 6) C 6 0.00009 114. RY*( 7) C 6 0.00006 115. RY*( 8) C 6 0.00000 116. RY*( 9) C 6 0.00001 117. RY*( 10) C 6 0.00001 118. RY*( 1) H 7 0.00127 119. RY*( 2) H 7 0.00009 120. RY*( 3) H 7 0.00006 121. RY*( 4) H 7 0.00001 122. RY*( 1) H 8 0.00160 123. RY*( 2) H 8 0.00012 124. RY*( 3) H 8 0.00009 125. RY*( 4) H 8 0.00001 126. RY*( 1) C 9 0.00229 127. RY*( 2) C 9 0.00194 128. RY*( 3) C 9 0.00029 129. RY*( 4) C 9 0.00011 130. RY*( 5) C 9 0.00002 131. RY*( 6) C 9 0.00000 132. RY*( 7) C 9 0.00000 133. RY*( 8) C 9 0.00000 134. RY*( 9) C 9 0.00000 135. RY*( 10) C 9 0.00001 136. RY*( 1) H 10 0.00128 137. RY*( 2) H 10 0.00009 138. RY*( 3) H 10 0.00007 139. RY*( 4) H 10 0.00001 140. RY*( 1) H 11 0.00129 141. RY*( 2) H 11 0.00009 142. RY*( 3) H 11 0.00007 143. RY*( 4) H 11 0.00001 144. RY*( 1) H 12 0.00051 145. RY*( 2) H 12 0.00008 146. RY*( 3) H 12 0.00006 147. RY*( 4) H 12 0.00001 148. RY*( 1) H 13 0.00071 149. RY*( 2) H 13 0.00007 150. RY*( 3) H 13 0.00008 151. RY*( 4) H 13 0.00001 152. RY*( 1) H 14 0.00070 153. RY*( 2) H 14 0.00007 154. RY*( 3) H 14 0.00008 155. RY*( 4) H 14 0.00001 156. RY*( 1) C 15 0.00462 157. RY*( 2) C 15 0.00306 158. RY*( 3) C 15 0.00207 159. RY*( 4) C 15 0.00109 160. RY*( 5) C 15 0.00040 161. RY*( 6) C 15 0.00019 162. RY*( 7) C 15 0.00010 163. RY*( 8) C 15 0.00008 164. RY*( 9) C 15 0.00003 165. RY*( 10) C 15 0.00002 166. RY*( 1) C 16 0.00399 167. RY*( 2) C 16 0.00254 168. RY*( 3) C 16 0.00172 169. RY*( 4) C 16 0.00041 170. RY*( 5) C 16 0.00027 171. RY*( 6) C 16 0.00019 172. RY*( 7) C 16 0.00016 173. RY*( 8) C 16 0.00002 174. RY*( 9) C 16 0.00002 175. RY*( 10) C 16 0.00001 176. RY*( 1) H 17 0.00120 177. RY*( 2) H 17 0.00007 178. RY*( 3) H 17 0.00007 179. RY*( 4) H 17 0.00001 180. RY*( 1) H 18 0.00100 181. RY*( 2) H 18 0.00020 182. RY*( 3) H 18 0.00011 183. RY*( 4) H 18 0.00002 184. RY*( 1) C 19 0.00412 185. RY*( 2) C 19 0.00233 186. RY*( 3) C 19 0.00104 187. RY*( 4) C 19 0.00039 188. RY*( 5) C 19 0.00025 189. RY*( 6) C 19 0.00009 190. RY*( 7) C 19 0.00006 191. RY*( 8) C 19 0.00001 192. RY*( 9) C 19 0.00000 193. RY*( 10) C 19 0.00000 194. RY*( 1) H 20 0.00152 195. RY*( 2) H 20 0.00023 196. RY*( 3) H 20 0.00008 197. RY*( 4) H 20 0.00001 198. RY*( 1) H 21 0.00123 199. RY*( 2) H 21 0.00009 200. RY*( 3) H 21 0.00006 201. RY*( 4) H 21 0.00001 202. RY*( 1) C 22 0.00229 203. RY*( 2) C 22 0.00197 204. RY*( 3) C 22 0.00028 205. RY*( 4) C 22 0.00011 206. RY*( 5) C 22 0.00002 207. RY*( 6) C 22 0.00000 208. RY*( 7) C 22 0.00000 209. RY*( 8) C 22 0.00001 210. RY*( 9) C 22 0.00000 211. RY*( 10) C 22 0.00001 212. RY*( 1) H 23 0.00119 213. RY*( 2) H 23 0.00009 214. RY*( 3) H 23 0.00007 215. RY*( 4) H 23 0.00001 216. RY*( 1) H 24 0.00128 217. RY*( 2) H 24 0.00009 218. RY*( 3) H 24 0.00006 219. RY*( 4) H 24 0.00001 220. RY*( 1) H 25 0.00050 221. RY*( 2) H 25 0.00006 222. RY*( 3) H 25 0.00007 223. RY*( 4) H 25 0.00001 224. RY*( 1) H 26 0.00069 225. RY*( 2) H 26 0.00007 226. RY*( 3) H 26 0.00007 227. RY*( 4) H 26 0.00001 228. RY*( 1) H 27 0.00072 229. RY*( 2) H 27 0.00007 230. RY*( 3) H 27 0.00008 231. RY*( 4) H 27 0.00000 232. RY*( 1) C 28 0.00520 233. RY*( 2) C 28 0.00316 234. RY*( 3) C 28 0.00195 235. RY*( 4) C 28 0.00085 236. RY*( 5) C 28 0.00043 237. RY*( 6) C 28 0.00021 238. RY*( 7) C 28 0.00008 239. RY*( 8) C 28 0.00003 240. RY*( 9) C 28 0.00003 241. RY*( 10) C 28 0.00002 242. RY*( 1) C 29 0.00457 243. RY*( 2) C 29 0.00252 244. RY*( 3) C 29 0.00181 245. RY*( 4) C 29 0.00041 246. RY*( 5) C 29 0.00026 247. RY*( 6) C 29 0.00020 248. RY*( 7) C 29 0.00007 249. RY*( 8) C 29 0.00001 250. RY*( 9) C 29 0.00001 251. RY*( 10) C 29 0.00001 252. RY*( 1) H 30 0.00104 253. RY*( 2) H 30 0.00007 254. RY*( 3) H 30 0.00007 255. RY*( 4) H 30 0.00001 256. RY*( 1) H 31 0.00153 257. RY*( 2) H 31 0.00032 258. RY*( 3) H 31 0.00007 259. RY*( 4) H 31 0.00002 260. RY*( 1) C 32 0.00397 261. RY*( 2) C 32 0.00218 262. RY*( 3) C 32 0.00102 263. RY*( 4) C 32 0.00039 264. RY*( 5) C 32 0.00022 265. RY*( 6) C 32 0.00009 266. RY*( 7) C 32 0.00006 267. RY*( 8) C 32 0.00000 268. RY*( 9) C 32 0.00001 269. RY*( 10) C 32 0.00001 270. RY*( 1) H 33 0.00114 271. RY*( 2) H 33 0.00010 272. RY*( 3) H 33 0.00007 273. RY*( 4) H 33 0.00001 274. RY*( 1) H 34 0.00136 275. RY*( 2) H 34 0.00022 276. RY*( 3) H 34 0.00007 277. RY*( 4) H 34 0.00001 278. RY*( 1) C 35 0.00227 279. RY*( 2) C 35 0.00195 280. RY*( 3) C 35 0.00028 281. RY*( 4) C 35 0.00011 282. RY*( 5) C 35 0.00000 283. RY*( 6) C 35 0.00001 284. RY*( 7) C 35 0.00001 285. RY*( 8) C 35 0.00000 286. RY*( 9) C 35 0.00000 287. RY*( 10) C 35 0.00000 288. RY*( 1) H 36 0.00125 289. RY*( 2) H 36 0.00009 290. RY*( 3) H 36 0.00006 291. RY*( 4) H 36 0.00001 292. RY*( 1) H 37 0.00129 293. RY*( 2) H 37 0.00009 294. RY*( 3) H 37 0.00007 295. RY*( 4) H 37 0.00001 296. RY*( 1) H 38 0.00051 297. RY*( 2) H 38 0.00007 298. RY*( 3) H 38 0.00007 299. RY*( 4) H 38 0.00001 300. RY*( 1) H 39 0.00072 301. RY*( 2) H 39 0.00008 302. RY*( 3) H 39 0.00007 303. RY*( 4) H 39 0.00001 304. RY*( 1) H 40 0.00069 305. RY*( 2) H 40 0.00008 306. RY*( 3) H 40 0.00007 307. RY*( 4) H 40 0.00001 308. RY*( 1) C 41 0.00465 309. RY*( 2) C 41 0.00263 310. RY*( 3) C 41 0.00208 311. RY*( 4) C 41 0.00115 312. RY*( 5) C 41 0.00046 313. RY*( 6) C 41 0.00025 314. RY*( 7) C 41 0.00008 315. RY*( 8) C 41 0.00004 316. RY*( 9) C 41 0.00004 317. RY*( 10) C 41 0.00002 318. RY*( 1) C 42 0.00387 319. RY*( 2) C 42 0.00257 320. RY*( 3) C 42 0.00161 321. RY*( 4) C 42 0.00044 322. RY*( 5) C 42 0.00035 323. RY*( 6) C 42 0.00023 324. RY*( 7) C 42 0.00017 325. RY*( 8) C 42 0.00002 326. RY*( 9) C 42 0.00003 327. RY*( 10) C 42 0.00001 328. RY*( 1) H 43 0.00111 329. RY*( 2) H 43 0.00009 330. RY*( 3) H 43 0.00006 331. RY*( 4) H 43 0.00001 332. RY*( 1) H 44 0.00128 333. RY*( 2) H 44 0.00021 334. RY*( 3) H 44 0.00007 335. RY*( 4) H 44 0.00001 336. RY*( 1) C 45 0.00455 337. RY*( 2) C 45 0.00248 338. RY*( 3) C 45 0.00105 339. RY*( 4) C 45 0.00039 340. RY*( 5) C 45 0.00026 341. RY*( 6) C 45 0.00008 342. RY*( 7) C 45 0.00006 343. RY*( 8) C 45 0.00001 344. RY*( 9) C 45 0.00000 345. RY*( 10) C 45 0.00000 346. RY*( 1) H 46 0.00126 347. RY*( 2) H 46 0.00015 348. RY*( 3) H 46 0.00008 349. RY*( 4) H 46 0.00002 350. RY*( 1) H 47 0.00164 351. RY*( 2) H 47 0.00014 352. RY*( 3) H 47 0.00009 353. RY*( 4) H 47 0.00001 354. RY*( 1) C 48 0.00229 355. RY*( 2) C 48 0.00195 356. RY*( 3) C 48 0.00028 357. RY*( 4) C 48 0.00011 358. RY*( 5) C 48 0.00001 359. RY*( 6) C 48 0.00000 360. RY*( 7) C 48 0.00001 361. RY*( 8) C 48 0.00000 362. RY*( 9) C 48 0.00000 363. RY*( 10) C 48 0.00000 364. RY*( 1) H 49 0.00125 365. RY*( 2) H 49 0.00009 366. RY*( 3) H 49 0.00006 367. RY*( 4) H 49 0.00001 368. RY*( 1) H 50 0.00127 369. RY*( 2) H 50 0.00009 370. RY*( 3) H 50 0.00007 371. RY*( 4) H 50 0.00001 372. RY*( 1) H 51 0.00050 373. RY*( 2) H 51 0.00007 374. RY*( 3) H 51 0.00007 375. RY*( 4) H 51 0.00001 376. RY*( 1) H 52 0.00069 377. RY*( 2) H 52 0.00007 378. RY*( 3) H 52 0.00008 379. RY*( 4) H 52 0.00001 380. RY*( 1) H 53 0.00070 381. RY*( 2) H 53 0.00008 382. RY*( 3) H 53 0.00007 383. RY*( 4) H 53 0.00001 384. BD*( 1) N 1 - C 2 0.02860 385. BD*( 1) N 1 - C 15 0.03407 386. BD*( 1) N 1 - C 28 0.03006 387. BD*( 1) N 1 - C 41 0.03640 388. BD*( 1) C 2 - C 3 0.01542 389. BD*( 1) C 2 - H 4 0.01284 390. BD*( 1) C 2 - H 5 0.01298 391. BD*( 1) C 3 - C 6 0.01814 392. BD*( 1) C 3 - H 7 0.01583 393. BD*( 1) C 3 - H 8 0.01727 394. BD*( 1) C 6 - C 9 0.00828 395. BD*( 1) C 6 - H 10 0.01425 396. BD*( 1) C 6 - H 11 0.01438 397. BD*( 1) C 9 - H 12 0.00496 398. BD*( 1) C 9 - H 13 0.00807 399. BD*( 1) C 9 - H 14 0.00809 400. BD*( 1) C 15 - C 16 0.01663 401. BD*( 1) C 15 - H 17 0.01394 402. BD*( 1) C 15 - H 18 0.01886 403. BD*( 1) C 16 - C 19 0.02019 404. BD*( 1) C 16 - H 20 0.02031 405. BD*( 1) C 16 - H 21 0.01603 406. BD*( 1) C 19 - C 22 0.00832 407. BD*( 1) C 19 - H 23 0.01413 408. BD*( 1) C 19 - H 24 0.01443 409. BD*( 1) C 22 - H 25 0.00494 410. BD*( 1) C 22 - H 26 0.00804 411. BD*( 1) C 22 - H 27 0.00809 412. BD*( 1) C 28 - C 29 0.01502 413. BD*( 1) C 28 - H 30 0.01201 414. BD*( 1) C 28 - H 31 0.02748 415. BD*( 1) C 29 - C 32 0.01773 416. BD*( 1) C 29 - H 33 0.01600 417. BD*( 1) C 29 - H 34 0.02080 418. BD*( 1) C 32 - C 35 0.00830 419. BD*( 1) C 32 - H 36 0.01442 420. BD*( 1) C 32 - H 37 0.01450 421. BD*( 1) C 35 - H 38 0.00495 422. BD*( 1) C 35 - H 39 0.00809 423. BD*( 1) C 35 - H 40 0.00811 424. BD*( 1) C 41 - C 42 0.01682 425. BD*( 1) C 41 - H 43 0.01227 426. BD*( 1) C 41 - H 44 0.01883 427. BD*( 1) C 42 - C 45 0.02278 428. BD*( 1) C 42 - H 46 0.01946 429. BD*( 1) C 42 - H 47 0.01739 430. BD*( 1) C 45 - C 48 0.00826 431. BD*( 1) C 45 - H 49 0.01395 432. BD*( 1) C 45 - H 50 0.01431 433. BD*( 1) C 48 - H 51 0.00491 434. BD*( 1) C 48 - H 52 0.00800 435. BD*( 1) C 48 - H 53 0.00809 ------------------------------- Total Lewis 137.03536 ( 99.3010%) Valence non-Lewis 0.77606 ( 0.5624%) Rydberg non-Lewis 0.18858 ( 0.1367%) ------------------------------- Total unit 1 138.00000 (100.0000%) Charge unit 1 1.00000 This type of calculation cannot be archived. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 18.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 18 21:23:08 2015.