Entering Gaussian System, Link 0=g09 Input=/work/rf614/BMIM_Cl/BMIM_Cl/6311plgdp/gd3bj/charges/saveNBOs/BMIM_Cl_BB_saveNBOs_tight_B3LYP_6311plgdp_gd3bj.com Output=/work/rf614/BMIM_Cl/BMIM_Cl/6311plgdp/gd3bj/charges/saveNBOs/BMIM_Cl_BB_saveNBOs_tight_B3LYP_6311plgdp_gd3bj.log Initial command: /apps/gaussian/g09_b01_nbo/g09/l1.exe /tmp/pbs.2048275.cx1b/Gau-15930.inp -scrdir=/tmp/pbs.2048275.cx1b/ Entering Link 1 = /apps/gaussian/g09_b01_nbo/g09/l1.exe PID= 15934. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 5-May-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=14400MB %chk=BMIM_Cl_BB_saveNBOs_tight_B3LYP_6311plgdp_gd3bj.chk ---------------------------------------------------------------------- # b3lyp/6-311+g(d,p) geom=connectivity pop=(full,nbo,savenbos) int=ult rafine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,73=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66173 -1.13456 -0.42287 C -1.95999 -1.02086 -0.8231 N -2.5407 -0.00513 -0.07752 C -1.61191 0.48576 0.75585 N -0.47494 -0.18362 0.56556 H 0.1766 -1.80482 -0.67219 H -2.51999 -1.57474 -1.55614 H -1.76128 1.28874 1.45621 C -3.9269 0.44242 -0.17386 H -4.13532 0.77879 -1.18967 H -4.59917 -0.37521 0.08754 H -4.08354 1.26972 0.51601 C 0.81075 0.08417 1.2507 H 0.56374 0.59864 2.18265 H 1.25992 -0.89213 1.44881 C 1.75486 0.90288 0.37535 H 2.67615 1.03257 0.95276 H 2.02988 0.28724 -0.48563 C 1.21124 2.26486 -0.05687 H 0.30082 2.12815 -0.65352 H 0.91834 2.84596 0.82825 C 2.22675 3.06264 -0.87782 H 1.82007 4.02805 -1.19004 H 3.13527 3.25225 -0.29926 H 2.51767 2.51201 -1.77651 Cl 2.10305 -2.62223 -0.18999 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661727 -1.134562 -0.422873 2 6 0 -1.959992 -1.020856 -0.823095 3 7 0 -2.540702 -0.005131 -0.077516 4 6 0 -1.611908 0.485761 0.755851 5 7 0 -0.474943 -0.183621 0.565559 6 1 0 0.176599 -1.804823 -0.672186 7 1 0 -2.519989 -1.574735 -1.556142 8 1 0 -1.761276 1.288740 1.456213 9 6 0 -3.926904 0.442424 -0.173859 10 1 0 -4.135318 0.778791 -1.189667 11 1 0 -4.599173 -0.375208 0.087535 12 1 0 -4.083544 1.269721 0.516009 13 6 0 0.810748 0.084170 1.250695 14 1 0 0.563738 0.598644 2.182654 15 1 0 1.259918 -0.892132 1.448811 16 6 0 1.754862 0.902880 0.375348 17 1 0 2.676150 1.032574 0.952764 18 1 0 2.029879 0.287242 -0.485627 19 6 0 1.211243 2.264858 -0.056870 20 1 0 0.300824 2.128149 -0.653517 21 1 0 0.918344 2.845962 0.828248 22 6 0 2.226754 3.062638 -0.877820 23 1 0 1.820069 4.028054 -1.190043 24 1 0 3.135269 3.252250 -0.299261 25 1 0 2.517669 2.512008 -1.776510 26 17 0 2.103053 -2.622226 -0.189991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363304 0.000000 3 N 2.219332 1.387375 0.000000 4 C 2.217584 2.210006 1.340945 0.000000 5 N 1.384260 2.198794 2.170890 1.333031 0.000000 6 H 1.101906 2.280877 3.313042 3.238027 2.141218 7 H 2.220628 1.075982 2.156483 3.227316 3.258685 8 H 3.257662 3.250995 2.152657 1.075915 2.148433 9 C 3.634594 2.536028 1.459844 2.495084 3.585346 10 H 4.039149 2.846954 2.096238 3.199766 4.171978 11 H 4.042353 2.865551 2.097976 3.179885 4.156259 12 H 4.286130 3.398443 2.087554 2.604055 3.890586 13 C 2.540535 3.633000 3.606153 2.505076 1.481258 14 H 3.360735 4.245765 3.887218 2.604217 2.075040 15 H 2.693454 3.942835 4.190603 3.259780 2.071682 16 C 3.260096 4.351685 4.413778 3.413783 2.487709 17 H 4.210734 5.372529 5.417920 4.327265 3.399771 18 H 3.044702 4.212372 4.598070 3.852699 2.756962 19 C 3.898465 4.630308 4.385244 3.434514 3.037382 20 H 3.409543 3.880242 3.599574 2.888304 2.726214 21 H 4.461670 5.095491 4.573198 3.460920 3.344941 22 C 5.115348 5.848655 5.725411 4.903519 4.463262 23 H 5.779314 6.317832 6.043229 5.302151 5.107585 24 H 5.803152 6.670496 6.548003 5.594856 5.058335 25 H 5.023780 5.782696 5.899973 5.250899 4.659123 26 Cl 3.148235 4.412884 5.331632 4.935092 3.628183 6 7 8 9 10 6 H 0.000000 7 H 2.847087 0.000000 8 H 4.225586 4.224857 0.000000 9 C 4.705017 2.821178 2.839600 0.000000 10 H 5.053264 2.877964 3.591212 1.090158 0.000000 11 H 5.042715 2.909217 3.563097 1.090319 1.782728 12 H 5.386413 3.850902 2.505449 1.088519 1.775675 13 C 2.769099 4.660913 2.847549 4.960146 5.558906 14 H 3.751885 5.311454 2.531727 5.073798 5.786720 15 H 2.550532 4.876821 3.726107 5.596179 6.233949 16 C 3.304527 5.305052 3.698700 5.726789 6.095809 17 H 4.115706 6.331866 4.473235 6.724424 7.144964 18 H 2.801105 5.031328 4.375682 5.966954 6.224705 19 C 4.243985 5.559891 3.475355 5.453027 5.663686 20 H 3.934978 4.741631 3.067218 4.576617 4.667717 21 H 4.942802 6.086872 3.162221 5.500695 5.821055 22 C 5.285603 6.670601 4.949627 6.725220 6.766769 23 H 6.082074 7.096575 5.228054 6.849604 6.784124 24 H 5.870842 7.540655 5.559965 7.601653 7.731252 25 H 5.033405 6.490611 5.500568 6.955874 6.900048 26 Cl 2.147530 4.933166 5.739223 6.764076 7.175203 11 12 13 14 15 11 H 0.000000 12 H 1.776304 0.000000 13 C 5.552586 5.089144 0.000000 14 H 5.656285 4.982497 1.092815 0.000000 15 H 6.037320 5.839205 1.092781 1.801556 0.000000 16 C 6.487689 5.851610 1.525736 2.185793 2.149270 17 H 7.460616 6.777939 2.113754 2.482581 2.440547 18 H 6.686680 6.272358 2.131275 3.060435 2.392867 19 C 6.383709 5.417865 2.574009 2.865484 3.498004 20 H 5.552110 4.618157 2.839700 3.233013 3.802860 21 H 6.431764 5.253657 2.795985 2.647754 3.804618 22 C 7.703504 6.706502 3.925165 4.266543 4.689157 23 H 7.888447 6.735849 4.746594 4.971348 5.611199 24 H 8.551588 7.530362 4.224037 4.451325 4.873253 25 H 7.903172 7.097530 4.239333 4.811838 4.855183 26 Cl 7.074316 7.343001 3.327192 4.286367 2.527800 16 17 18 19 20 16 C 0.000000 17 H 1.094989 0.000000 18 H 1.093582 1.744177 0.000000 19 C 1.528829 2.164217 2.182879 0.000000 20 H 2.161961 3.069625 2.531157 1.097060 0.000000 21 H 2.163434 2.528589 3.083638 1.098593 1.758469 22 C 2.541194 2.770226 2.809875 1.530253 2.152391 23 H 3.495914 3.781190 3.812335 2.182570 2.491105 24 H 2.807162 2.589463 3.169841 2.176137 3.069720 25 H 2.793145 3.108501 2.617996 2.173705 2.514530 26 Cl 3.587090 3.871936 2.925365 4.969571 5.101857 21 22 23 24 25 21 H 0.000000 22 C 2.160915 0.000000 23 H 2.506780 1.093117 0.000000 24 H 2.520139 1.093656 1.767800 0.000000 25 H 3.074757 1.093375 1.768894 1.763988 0.000000 26 Cl 5.686952 5.727660 6.731003 5.965474 5.389741 26 26 Cl 0.000000 Stoichiometry C8H15ClN2 Framework group C1[X(C8H15ClN2)] Deg. of freedom 72 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 6 0 -0.661727 -1.134562 -0.422873 2 6 0 -1.959992 -1.020856 -0.823095 3 7 0 -2.540702 -0.005131 -0.077516 4 6 0 -1.611908 0.485761 0.755851 5 7 0 -0.474943 -0.183621 0.565559 6 1 0 0.176599 -1.804823 -0.672186 7 1 0 -2.519989 -1.574735 -1.556142 8 1 0 -1.761276 1.288740 1.456213 9 6 0 -3.926904 0.442424 -0.173859 10 1 0 -4.135318 0.778791 -1.189667 11 1 0 -4.599173 -0.375208 0.087535 12 1 0 -4.083544 1.269721 0.516009 13 6 0 0.810748 0.084170 1.250695 14 1 0 0.563738 0.598644 2.182654 15 1 0 1.259918 -0.892132 1.448811 16 6 0 1.754862 0.902880 0.375348 17 1 0 2.676150 1.032574 0.952764 18 1 0 2.029879 0.287242 -0.485627 19 6 0 1.211243 2.264858 -0.056870 20 1 0 0.300824 2.128149 -0.653517 21 1 0 0.918344 2.845962 0.828248 22 6 0 2.226754 3.062638 -0.877820 23 1 0 1.820069 4.028054 -1.190043 24 1 0 3.135269 3.252250 -0.299261 25 1 0 2.517669 2.512008 -1.776510 26 17 0 2.103053 -2.622226 -0.189991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8647955 0.6209591 0.4039983 Standard basis: 6-311+G(d,p) (5D, 7F) There are 340 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 340 basis functions, 533 primitive gaussians, 351 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.6618606497 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 340 RedAO= T NBF= 340 NBsUse= 340 1.00D-06 NBFU= 340 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -883.721260861 A.U. after 16 cycles Convg = 0.4814D-09 -V/T = 2.0034 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.37796 -14.45041 -14.43281 -10.30915 -10.27795 Alpha occ. eigenvalues -- -10.25516 -10.23777 -10.22882 -10.18245 -10.17484 Alpha occ. eigenvalues -- -10.16716 -9.29185 -7.05027 -7.05005 -7.04980 Alpha occ. eigenvalues -- -1.11054 -0.99392 -0.84327 -0.81562 -0.79538 Alpha occ. eigenvalues -- -0.74967 -0.68658 -0.67027 -0.64693 -0.63580 Alpha occ. eigenvalues -- -0.61052 -0.58154 -0.54749 -0.52321 -0.52039 Alpha occ. eigenvalues -- -0.49677 -0.48398 -0.48070 -0.47195 -0.45347 Alpha occ. eigenvalues -- -0.44280 -0.43826 -0.40272 -0.37976 -0.37153 Alpha occ. eigenvalues -- -0.35027 -0.34344 -0.33058 -0.30023 -0.18370 Alpha occ. eigenvalues -- -0.18153 -0.17988 Alpha virt. eigenvalues -- -0.06643 -0.03868 -0.02000 -0.01524 -0.00269 Alpha virt. eigenvalues -- 0.00400 0.00823 0.01278 0.02106 0.03218 Alpha virt. eigenvalues -- 0.03719 0.04200 0.04904 0.05842 0.06080 Alpha virt. eigenvalues -- 0.06641 0.07349 0.07854 0.08515 0.08750 Alpha virt. eigenvalues -- 0.09082 0.10056 0.10720 0.11006 0.11699 Alpha virt. eigenvalues -- 0.12066 0.12418 0.13193 0.13640 0.14137 Alpha virt. eigenvalues -- 0.14837 0.15226 0.15443 0.15876 0.16250 Alpha virt. eigenvalues -- 0.16536 0.16709 0.17103 0.17683 0.18109 Alpha virt. eigenvalues -- 0.18383 0.18648 0.19280 0.19622 0.19687 Alpha virt. eigenvalues -- 0.20870 0.21151 0.21994 0.22307 0.22845 Alpha virt. eigenvalues -- 0.23241 0.23890 0.24094 0.24569 0.24890 Alpha virt. eigenvalues -- 0.25400 0.26447 0.27288 0.27994 0.28331 Alpha virt. eigenvalues -- 0.29076 0.30145 0.30817 0.31393 0.32820 Alpha virt. eigenvalues -- 0.33244 0.36772 0.37543 0.38691 0.39422 Alpha virt. eigenvalues -- 0.39955 0.40893 0.41596 0.42466 0.43930 Alpha virt. eigenvalues -- 0.44974 0.46211 0.46942 0.48212 0.49172 Alpha virt. eigenvalues -- 0.52733 0.52833 0.54378 0.54580 0.54957 Alpha virt. eigenvalues -- 0.55567 0.57696 0.58614 0.59092 0.59673 Alpha virt. eigenvalues -- 0.60448 0.61210 0.62040 0.62750 0.63434 Alpha virt. 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0.00000 0.00000 0.00000 0.00000 340 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 331 332 333 334 335 331 11PY 0.55595 332 11PZ 0.00000 0.55101 333 12PX 0.00000 0.00000 0.30354 334 12PY 0.26819 0.00000 0.00000 0.32414 335 12PZ 0.00000 0.26272 0.00000 0.00000 0.31363 336 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 337 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 338 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 339 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 340 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 336 337 338 339 340 336 13D 0 0.00007 337 13D+1 0.00000 0.00009 338 13D-1 0.00000 0.00000 0.00008 339 13D+2 0.00000 0.00000 0.00000 0.00018 340 13D-2 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.10338 2 2S 0.88505 3 2PX 0.25244 4 2PY 0.20193 5 2PZ 0.18709 6 3S 0.78241 7 3PX 0.53954 8 3PY 0.46884 9 3PZ 0.44546 10 4S 0.49574 11 4PX 0.14281 12 4PY 0.20512 13 4PZ 0.19730 14 5S 0.06707 15 5PX -0.03197 16 5PY 0.02785 17 5PZ 0.01905 18 6D 0 0.01510 19 6D+1 0.01119 20 6D-1 0.01450 21 6D+2 0.01626 22 6D-2 0.01498 23 2 C 1S 1.10325 24 2S 0.88523 25 2PX 0.23755 26 2PY 0.20104 27 2PZ 0.21373 28 3S 0.76364 29 3PX 0.51435 30 3PY 0.46857 31 3PZ 0.48805 32 4S 0.45991 33 4PX 0.16955 34 4PY 0.21866 35 4PZ 0.26566 36 5S 0.12780 37 5PX -0.02111 38 5PY 0.01322 39 5PZ -0.01308 40 6D 0 0.00926 41 6D+1 0.01851 42 6D-1 0.01215 43 6D+2 0.01512 44 6D-2 0.01637 45 3 N 1S 1.09452 46 2S 0.89646 47 2PX 0.25872 48 2PY 0.27387 49 2PZ 0.27437 50 3S 0.86408 51 3PX 0.58886 52 3PY 0.61388 53 3PZ 0.61384 54 4S 0.61397 55 4PX 0.31838 56 4PY 0.41851 57 4PZ 0.41980 58 5S -0.26140 59 5PX 0.06828 60 5PY -0.02730 61 5PZ -0.04103 62 6D 0 0.00893 63 6D+1 0.00948 64 6D-1 0.00442 65 6D+2 0.00854 66 6D-2 0.01007 67 4 C 1S 1.10324 68 2S 0.88536 69 2PX 0.21390 70 2PY 0.22201 71 2PZ 0.21657 72 3S 0.77155 73 3PX 0.47056 74 3PY 0.49512 75 3PZ 0.48831 76 4S 0.39018 77 4PX 0.08403 78 4PY 0.20929 79 4PZ 0.20894 80 5S 0.17146 81 5PX 0.09354 82 5PY 0.03335 83 5PZ 0.03640 84 6D 0 0.01439 85 6D+1 0.02450 86 6D-1 0.01432 87 6D+2 0.02008 88 6D-2 0.02567 89 5 N 1S 1.09456 90 2S 0.89640 91 2PX 0.26366 92 2PY 0.26796 93 2PZ 0.27095 94 3S 0.87239 95 3PX 0.59577 96 3PY 0.60194 97 3PZ 0.60751 98 4S 0.61791 99 4PX 0.31730 100 4PY 0.39946 101 4PZ 0.42797 102 5S -0.32764 103 5PX 0.08609 104 5PY -0.02161 105 5PZ -0.00180 106 6D 0 0.00801 107 6D+1 0.00882 108 6D-1 0.00529 109 6D+2 0.00894 110 6D-2 0.01064 111 6 H 1S 0.24866 112 2S 0.43325 113 3S 0.08607 114 4PX 0.02098 115 4PY 0.01227 116 4PZ 0.00513 117 7 H 1S 0.27355 118 2S 0.47498 119 3S 0.06554 120 4PX 0.00669 121 4PY 0.00873 122 4PZ 0.01126 123 8 H 1S 0.27297 124 2S 0.47482 125 3S 0.06364 126 4PX 0.00349 127 4PY 0.01253 128 4PZ 0.01087 129 9 C 1S 1.10320 130 2S 0.88556 131 2PX 0.18212 132 2PY 0.23086 133 2PZ 0.23690 134 3S 0.75357 135 3PX 0.44509 136 3PY 0.52932 137 3PZ 0.54064 138 4S 0.43162 139 4PX 0.14794 140 4PY 0.31317 141 4PZ 0.33455 142 5S 0.02690 143 5PX -0.01899 144 5PY 0.00362 145 5PZ 0.00116 146 6D 0 0.01220 147 6D+1 0.00804 148 6D-1 0.00947 149 6D+2 0.01405 150 6D-2 0.01533 151 10 H 1S 0.27600 152 2S 0.46385 153 3S 0.05040 154 4PX 0.00361 155 4PY 0.00597 156 4PZ 0.01264 157 11 H 1S 0.27594 158 2S 0.46296 159 3S 0.04603 160 4PX 0.00715 161 4PY 0.00940 162 4PZ 0.00565 163 12 H 1S 0.27633 164 2S 0.47335 165 3S 0.06528 166 4PX 0.00378 167 4PY 0.01042 168 4PZ 0.00849 169 13 C 1S 1.10331 170 2S 0.88547 171 2PX 0.18203 172 2PY 0.24357 173 2PZ 0.21211 174 3S 0.76407 175 3PX 0.44837 176 3PY 0.55616 177 3PZ 0.49908 178 4S 0.44020 179 4PX 0.15422 180 4PY 0.33499 181 4PZ 0.24778 182 5S 0.07751 183 5PX 0.01280 184 5PY 0.03982 185 5PZ 0.00612 186 6D 0 0.01219 187 6D+1 0.01852 188 6D-1 0.01064 189 6D+2 0.01703 190 6D-2 0.01349 191 14 H 1S 0.27921 192 2S 0.48177 193 3S 0.07431 194 4PX 0.00352 195 4PY 0.00677 196 4PZ 0.01122 197 15 H 1S 0.26925 198 2S 0.42224 199 3S 0.03517 200 4PX 0.00577 201 4PY 0.01518 202 4PZ 0.00444 203 16 C 1S 1.10318 204 2S 0.88559 205 2PX 0.21395 206 2PY 0.21452 207 2PZ 0.22218 208 3S 0.74981 209 3PX 0.49909 210 3PY 0.50845 211 3PZ 0.51575 212 4S 0.45675 213 4PX 0.27695 214 4PY 0.20294 215 4PZ 0.33050 216 5S -0.10407 217 5PX -0.03581 218 5PY -0.05526 219 5PZ 0.00461 220 6D 0 0.00602 221 6D+1 0.01379 222 6D-1 0.01535 223 6D+2 0.01228 224 6D-2 0.01031 225 17 H 1S 0.27647 226 2S 0.47257 227 3S 0.06981 228 4PX 0.01113 229 4PY 0.00476 230 4PZ 0.00666 231 18 H 1S 0.27442 232 2S 0.44524 233 3S 0.03811 234 4PX 0.00508 235 4PY 0.00811 236 4PZ 0.00970 237 19 C 1S 1.10319 238 2S 0.88571 239 2PX 0.21525 240 2PY 0.21388 241 2PZ 0.21755 242 3S 0.74821 243 3PX 0.50199 244 3PY 0.50393 245 3PZ 0.50479 246 4S 0.45884 247 4PX 0.31065 248 4PY 0.24895 249 4PZ 0.30562 250 5S -0.00566 251 5PX -0.05008 252 5PY -0.03441 253 5PZ 0.02013 254 6D 0 0.00750 255 6D+1 0.01409 256 6D-1 0.01464 257 6D+2 0.01340 258 6D-2 0.01041 259 20 H 1S 0.27970 260 2S 0.48400 261 3S 0.08077 262 4PX 0.01017 263 4PY 0.00491 264 4PZ 0.00703 265 21 H 1S 0.27896 266 2S 0.48511 267 3S 0.08279 268 4PX 0.00523 269 4PY 0.00669 270 4PZ 0.00963 271 22 C 1S 1.10315 272 2S 0.88563 273 2PX 0.21634 274 2PY 0.21920 275 2PZ 0.21942 276 3S 0.74662 277 3PX 0.50256 278 3PY 0.50542 279 3PZ 0.50634 280 4S 0.46572 281 4PX 0.28526 282 4PY 0.30321 283 4PZ 0.30511 284 5S 0.22358 285 5PX -0.00093 286 5PY 0.01742 287 5PZ 0.02104 288 6D 0 0.00659 289 6D+1 0.01143 290 6D-1 0.00971 291 6D+2 0.00942 292 6D-2 0.00815 293 23 H 1S 0.27743 294 2S 0.47854 295 3S 0.08753 296 4PX 0.00577 297 4PY 0.01118 298 4PZ 0.00587 299 24 H 1S 0.27692 300 2S 0.47745 301 3S 0.08189 302 4PX 0.01065 303 4PY 0.00526 304 4PZ 0.00685 305 25 H 1S 0.27651 306 2S 0.47490 307 3S 0.07687 308 4PX 0.00563 309 4PY 0.00674 310 4PZ 0.01040 311 26 Cl 1S 0.77722 312 2S 1.18781 313 3S 0.89135 314 4S 1.09287 315 5S 0.99067 316 6S 1.05612 317 7S -0.05377 318 7PX 0.00644 319 7PY -0.00478 320 7PZ 0.00275 321 8PX 1.54618 322 8PY 1.54588 323 8PZ 1.54623 324 9PX 0.42380 325 9PY 0.42427 326 9PZ 0.42364 327 10PX 0.36228 328 10PY 0.36743 329 10PZ 0.36340 330 11PX 0.97714 331 11PY 0.97629 332 11PZ 0.96760 333 12PX 0.60150 334 12PY 0.63090 335 12PZ 0.63776 336 13D 0 0.00017 337 13D+1 0.00017 338 13D-1 0.00019 339 13D+2 0.00037 340 13D-2 0.00039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.502019 -2.833538 0.933545 0.216729 -0.651378 0.461522 2 C -2.833538 8.738002 -0.597350 -0.470890 0.958489 -0.201818 3 N 0.933545 -0.597350 6.965598 0.509218 -0.664011 0.039850 4 C 0.216729 -0.470890 0.509218 5.594253 0.256672 0.043439 5 N -0.651378 0.958489 -0.664011 0.256672 7.335705 -0.068188 6 H 0.461522 -0.201818 0.039850 0.043439 -0.068188 0.446789 7 H -0.018669 0.430459 -0.079201 0.016528 0.027671 -0.002104 8 H 0.037264 -0.021225 -0.044999 0.438979 -0.036746 0.000173 9 C 0.284823 -0.359763 0.333886 -0.139781 -0.115709 0.002344 10 H 0.014039 -0.015613 -0.031984 -0.016328 -0.009515 0.000023 11 H 0.017062 -0.019933 -0.034480 -0.016273 -0.006733 0.000010 12 H -0.000970 -0.000713 -0.048640 0.030791 0.010834 0.000004 13 C -1.457253 1.047815 -0.351907 -0.525093 -0.161709 -0.044403 14 H 0.059113 -0.036161 0.020102 0.045468 -0.035525 0.000204 15 H 0.004902 0.002758 -0.006734 0.004227 -0.020934 -0.008532 16 C 0.543353 -0.510059 0.148062 0.339967 0.001780 0.041076 17 H -0.002145 0.006063 -0.000585 -0.001447 0.024814 -0.000149 18 H 0.013921 -0.009365 0.004521 0.003055 -0.011305 -0.001211 19 C -0.247037 0.296644 -0.109639 -0.249181 0.050493 -0.023650 20 H -0.018207 0.024349 -0.000758 0.001690 0.014879 0.000235 21 H 0.009091 -0.009523 0.004192 0.011344 -0.009190 0.000006 22 C 0.085394 -0.067547 0.017337 0.021431 0.034284 0.000746 23 H -0.000511 -0.000494 -0.000061 0.000742 -0.000561 -0.000001 24 H 0.000035 0.000921 -0.000019 -0.001661 0.000325 0.000000 25 H 0.001080 -0.000980 0.000059 0.002136 -0.000683 -0.000023 26 Cl 0.106969 -0.183092 0.023228 0.076760 0.086785 0.120023 7 8 9 10 11 12 1 C -0.018669 0.037264 0.284823 0.014039 0.017062 -0.000970 2 C 0.430459 -0.021225 -0.359763 -0.015613 -0.019933 -0.000713 3 N -0.079201 -0.044999 0.333886 -0.031984 -0.034480 -0.048640 4 C 0.016528 0.438979 -0.139781 -0.016328 -0.016273 0.030791 5 N 0.027671 -0.036746 -0.115709 -0.009515 -0.006733 0.010834 6 H -0.002104 0.000173 0.002344 0.000023 0.000010 0.000004 7 H 0.480743 -0.000032 -0.011968 -0.000432 -0.000376 -0.000032 8 H -0.000032 0.479362 -0.004316 -0.000030 -0.000093 0.001748 9 C -0.011968 -0.004316 5.068715 0.428012 0.427389 0.377869 10 H -0.000432 -0.000030 0.428012 0.500676 -0.033178 -0.022563 11 H -0.000376 -0.000093 0.427389 -0.033178 0.496841 -0.022209 12 H -0.000032 0.001748 0.377869 -0.022563 -0.022209 0.508298 13 C -0.003743 -0.027925 -0.139332 0.000026 -0.000723 0.003277 14 H 0.000039 0.000432 0.006064 -0.000001 -0.000005 0.000014 15 H 0.000057 0.000501 0.000633 -0.000004 -0.000006 -0.000002 16 C 0.001226 0.014834 0.058122 -0.000665 0.000388 -0.000277 17 H -0.000001 -0.000120 -0.000069 0.000000 0.000000 0.000000 18 H 0.000024 -0.000042 0.000695 0.000000 0.000000 0.000002 19 C -0.000203 -0.001092 -0.022887 -0.000066 -0.000552 0.000092 20 H -0.000039 -0.000882 -0.000923 0.000047 -0.000001 0.000000 21 H 0.000002 0.000311 0.001673 -0.000002 0.000000 0.000004 22 C 0.000099 0.001846 0.005726 0.000023 -0.000004 0.000131 23 H 0.000000 0.000001 -0.000018 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000043 0.000000 0.000000 0.000000 26 Cl 0.000696 0.000366 0.005100 0.000003 0.000005 -0.000003 13 14 15 16 17 18 1 C -1.457253 0.059113 0.004902 0.543353 -0.002145 0.013921 2 C 1.047815 -0.036161 0.002758 -0.510059 0.006063 -0.009365 3 N -0.351907 0.020102 -0.006734 0.148062 -0.000585 0.004521 4 C -0.525093 0.045468 0.004227 0.339967 -0.001447 0.003055 5 N -0.161709 -0.035525 -0.020934 0.001780 0.024814 -0.011305 6 H -0.044403 0.000204 -0.008532 0.041076 -0.000149 -0.001211 7 H -0.003743 0.000039 0.000057 0.001226 -0.000001 0.000024 8 H -0.027925 0.000432 0.000501 0.014834 -0.000120 -0.000042 9 C -0.139332 0.006064 0.000633 0.058122 -0.000069 0.000695 10 H 0.000026 -0.000001 -0.000004 -0.000665 0.000000 0.000000 11 H -0.000723 -0.000005 -0.000006 0.000388 0.000000 0.000000 12 H 0.003277 0.000014 -0.000002 -0.000277 0.000000 0.000002 13 C 10.369813 0.180216 0.321489 -2.765966 -0.043315 -0.072471 14 H 0.180216 0.562508 -0.011593 0.092380 -0.006548 0.005751 15 H 0.321489 -0.011593 0.418395 -0.017200 -0.005299 -0.005920 16 C -2.765966 0.092380 -0.017200 7.835876 0.404311 0.516038 17 H -0.043315 -0.006548 -0.005299 0.404311 0.523705 -0.020978 18 H -0.072471 0.005751 -0.005920 0.516038 -0.020978 0.429791 19 C 0.844349 -0.047764 0.027149 -0.989135 -0.027620 -0.096024 20 H 0.006648 -0.000959 -0.000672 -0.079324 0.007375 -0.004941 21 H -0.054687 0.004967 0.000072 0.008651 -0.008614 0.005398 22 C -0.419343 0.010496 0.001915 0.226183 -0.011451 0.015317 23 H 0.009234 -0.000028 0.000007 0.032828 -0.000161 -0.000269 24 H -0.002175 -0.000033 -0.000028 -0.039103 0.005012 -0.000322 25 H -0.007778 0.000020 0.000029 -0.013780 -0.001034 0.002965 26 Cl -0.425576 0.007638 0.046845 0.197303 -0.000340 0.006024 19 20 21 22 23 24 1 C -0.247037 -0.018207 0.009091 0.085394 -0.000511 0.000035 2 C 0.296644 0.024349 -0.009523 -0.067547 -0.000494 0.000921 3 N -0.109639 -0.000758 0.004192 0.017337 -0.000061 -0.000019 4 C -0.249181 0.001690 0.011344 0.021431 0.000742 -0.001661 5 N 0.050493 0.014879 -0.009190 0.034284 -0.000561 0.000325 6 H -0.023650 0.000235 0.000006 0.000746 -0.000001 0.000000 7 H -0.000203 -0.000039 0.000002 0.000099 0.000000 0.000000 8 H -0.001092 -0.000882 0.000311 0.001846 0.000001 -0.000001 9 C -0.022887 -0.000923 0.001673 0.005726 -0.000018 0.000000 10 H -0.000066 0.000047 -0.000002 0.000023 0.000000 0.000000 11 H -0.000552 -0.000001 0.000000 -0.000004 0.000000 0.000000 12 H 0.000092 0.000000 0.000004 0.000131 0.000000 0.000000 13 C 0.844349 0.006648 -0.054687 -0.419343 0.009234 -0.002175 14 H -0.047764 -0.000959 0.004967 0.010496 -0.000028 -0.000033 15 H 0.027149 -0.000672 0.000072 0.001915 0.000007 -0.000028 16 C -0.989135 -0.079324 0.008651 0.226183 0.032828 -0.039103 17 H -0.027620 0.007375 -0.008614 -0.011451 -0.000161 0.005012 18 H -0.096024 -0.004941 0.005398 0.015317 -0.000269 -0.000322 19 C 6.240845 0.455638 0.359502 -0.071955 -0.038033 -0.025387 20 H 0.455638 0.590907 -0.045970 -0.077830 -0.005894 0.008950 21 H 0.359502 -0.045970 0.589603 0.007438 -0.005159 -0.009658 22 C -0.071955 -0.077830 0.007438 5.543975 0.370087 0.431481 23 H -0.038033 -0.005894 -0.005159 0.370087 0.557993 -0.027171 24 H -0.025387 0.008950 -0.009658 0.431481 -0.027171 0.548873 25 H -0.042212 -0.008320 0.008810 0.430494 -0.026207 -0.030989 26 Cl -0.073702 0.000588 0.000144 0.014122 0.000006 -0.000029 25 26 1 C 0.001080 0.106969 2 C -0.000980 -0.183092 3 N 0.000059 0.023228 4 C 0.002136 0.076760 5 N -0.000683 0.086785 6 H -0.000023 0.120023 7 H 0.000000 0.000696 8 H 0.000000 0.000366 9 C 0.000043 0.005100 10 H 0.000000 0.000003 11 H 0.000000 0.000005 12 H 0.000000 -0.000003 13 C -0.007778 -0.425576 14 H 0.000020 0.007638 15 H 0.000029 0.046845 16 C -0.013780 0.197303 17 H -0.001034 -0.000340 18 H 0.002965 0.006024 19 C -0.042212 -0.073702 20 H -0.008320 0.000588 21 H 0.008810 0.000144 22 C 0.430494 0.014122 23 H -0.026207 0.000006 24 H -0.030989 -0.000029 25 H 0.537603 -0.000184 26 Cl -0.000184 17.732570 Mulliken atomic charges: 1 1 C -0.061153 2 C -0.167436 3 N -0.029231 4 C -0.192775 5 N -0.010544 6 H 0.193637 7 H 0.159255 8 H 0.161684 9 C -0.206328 10 H 0.187531 11 H 0.192871 12 H 0.162347 13 C -0.279467 14 H 0.143205 15 H 0.247943 16 C -0.046867 17 H 0.158597 18 H 0.219345 19 C -0.208573 20 H 0.133412 21 H 0.131594 22 C -0.570396 23 H 0.133670 24 H 0.140977 25 H 0.148951 26 Cl -0.742249 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.132484 2 C -0.008181 3 N -0.029231 4 C -0.031091 5 N -0.010544 9 C 0.336421 13 C 0.111681 16 C 0.331075 19 C 0.056433 22 C -0.146799 26 Cl -0.742249 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2841.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.6686 Y= 9.6797 Z= 1.5690 Tot= 16.0204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9900 YY= -100.6030 ZZ= -73.5918 XY= 19.5757 XZ= 4.0556 YZ= 1.9424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.0716 YY= -19.5414 ZZ= 7.4698 XY= 19.5757 XZ= 4.0556 YZ= 1.9424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -135.5393 YYY= 79.5560 ZZZ= 5.5638 XYY= -68.3176 XXY= 56.0481 XXZ= 0.0539 XZZ= -12.1504 YZZ= 5.3180 YYZ= 4.1164 XYZ= -10.6217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1848.1808 YYYY= -1758.7636 ZZZZ= -305.2951 XXXY= 99.0506 XXXZ= 42.8200 YYYX= 161.0473 YYYZ= -1.7145 ZZZX= 11.8505 ZZZY= 9.1252 XXYY= -707.4570 XXZZ= -382.7307 YYZZ= -306.5921 XXYZ= 8.8170 YYXZ= 16.8093 ZZXY= 7.8651 N-N= 7.036618606497D+02 E-N=-3.483549611884D+03 KE= 8.806895553462D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.377963 137.005715 2 O -14.450406 22.050705 3 O -14.432806 22.050581 4 O -10.309148 15.953875 5 O -10.277950 15.957340 6 O -10.255161 15.953081 7 O -10.237775 15.953211 8 O -10.228821 15.958240 9 O -10.182448 15.957964 10 O -10.174843 15.956470 11 O -10.167161 15.956355 12 O -9.291846 21.497064 13 O -7.050271 20.545298 14 O -7.050049 20.545945 15 O -7.049801 20.546423 16 O -1.110543 1.847990 17 O -0.993923 2.034696 18 O -0.843271 1.519076 19 O -0.815623 1.619519 20 O -0.795381 1.522738 21 O -0.749673 1.532447 22 O -0.686584 1.573029 23 O -0.670269 1.586991 24 O -0.646928 1.864996 25 O -0.635798 2.679290 26 O -0.610524 1.314720 27 O -0.581539 1.353250 28 O -0.547489 1.163246 29 O -0.523205 1.496221 30 O -0.520387 1.342641 31 O -0.496767 1.218070 32 O -0.483979 1.238216 33 O -0.480699 1.346370 34 O -0.471949 1.081118 35 O -0.453465 1.415266 36 O -0.442797 1.152059 37 O -0.438263 1.190888 38 O -0.402722 1.177298 39 O -0.379760 1.112635 40 O -0.371529 1.464856 41 O -0.350266 1.238795 42 O -0.343444 1.090130 43 O -0.330575 1.597313 44 O -0.300225 1.249745 45 O -0.183702 2.181688 46 O -0.181531 2.136795 47 O -0.179876 2.114414 48 V -0.066429 1.590965 49 V -0.038684 0.374113 50 V -0.020000 1.228738 51 V -0.015237 0.489216 52 V -0.002695 0.387267 53 V 0.003996 0.428593 54 V 0.008227 0.457535 55 V 0.012781 0.391352 56 V 0.021057 0.402178 57 V 0.032178 0.376540 58 V 0.037191 0.450964 59 V 0.042005 0.380515 60 V 0.049039 0.306898 61 V 0.058419 0.373639 62 V 0.060800 0.402244 63 V 0.066413 0.411390 64 V 0.073494 0.608863 65 V 0.078536 0.468693 66 V 0.085150 0.398181 67 V 0.087502 0.380577 68 V 0.090821 0.561199 69 V 0.100556 0.664202 70 V 0.107202 0.685732 71 V 0.110057 0.564453 72 V 0.116988 0.484539 73 V 0.120656 0.515451 74 V 0.124178 0.882616 75 V 0.131930 0.683960 76 V 0.136395 0.569744 77 V 0.141366 0.476774 78 V 0.148372 0.736332 79 V 0.152260 0.789622 80 V 0.154431 0.782241 81 V 0.158765 0.596669 82 V 0.162503 0.840027 83 V 0.165361 0.488179 84 V 0.167091 0.732200 85 V 0.171031 0.882174 86 V 0.176833 1.002380 87 V 0.181094 0.764600 88 V 0.183829 0.708055 89 V 0.186477 0.746350 90 V 0.192796 0.887282 91 V 0.196218 0.856501 92 V 0.196871 0.696326 93 V 0.208705 0.917479 94 V 0.211511 0.769255 95 V 0.219945 0.930429 96 V 0.223071 0.918275 97 V 0.228447 0.811509 98 V 0.232414 0.910563 99 V 0.238903 1.142873 100 V 0.240937 1.088910 101 V 0.245692 0.794431 102 V 0.248896 0.922447 103 V 0.254005 0.870112 104 V 0.264468 0.840828 105 V 0.272884 1.040223 106 V 0.279936 1.009580 107 V 0.283314 0.818079 108 V 0.290755 0.899614 109 V 0.301452 0.986752 110 V 0.308174 1.011025 111 V 0.313926 1.073305 112 V 0.328204 1.103448 113 V 0.332435 1.030060 114 V 0.367720 1.173941 115 V 0.375426 1.365746 116 V 0.386914 1.370052 117 V 0.394222 1.220625 118 V 0.399548 1.800514 119 V 0.408934 1.061267 120 V 0.415961 1.221000 121 V 0.424665 1.047285 122 V 0.439301 1.161292 123 V 0.449739 1.078121 124 V 0.462106 1.237505 125 V 0.469421 1.359593 126 V 0.482121 1.542938 127 V 0.491721 1.251204 128 V 0.527329 1.480179 129 V 0.528333 1.446900 130 V 0.543783 1.454421 131 V 0.545798 1.538570 132 V 0.549570 1.650914 133 V 0.555671 1.706820 134 V 0.576955 1.701249 135 V 0.586139 1.731694 136 V 0.590921 1.625268 137 V 0.596732 1.683479 138 V 0.604483 1.705146 139 V 0.612100 1.747280 140 V 0.620396 1.784558 141 V 0.627501 1.800993 142 V 0.634344 1.848785 143 V 0.648408 1.892109 144 V 0.658263 1.712203 145 V 0.659177 1.764821 146 V 0.665044 1.800572 147 V 0.673809 1.909061 148 V 0.680257 1.957882 149 V 0.685093 1.982718 150 V 0.696354 1.915368 151 V 0.702942 1.853714 152 V 0.710319 1.788061 153 V 0.717952 2.052726 154 V 0.730621 1.956670 155 V 0.732892 2.012815 156 V 0.748971 1.983464 157 V 0.760468 1.891611 158 V 0.776901 1.904481 159 V 0.786309 1.988514 160 V 0.791082 2.097732 161 V 0.799133 2.014418 162 V 0.843347 2.065939 163 V 0.866188 2.160228 164 V 0.883419 2.209221 165 V 0.907501 2.249330 166 V 0.920325 2.229934 167 V 0.933778 2.107731 168 V 0.946849 2.137948 169 V 0.953145 2.270778 170 V 0.968669 2.119689 171 V 0.978270 2.097906 172 V 1.007983 2.238951 173 V 1.016931 2.108375 174 V 1.028272 2.524185 175 V 1.032590 2.225009 176 V 1.043894 2.276148 177 V 1.049902 2.331808 178 V 1.054423 2.492472 179 V 1.074298 2.570308 180 V 1.075721 2.556722 181 V 1.106825 2.226059 182 V 1.116408 2.377626 183 V 1.131381 2.601865 184 V 1.159003 2.376839 185 V 1.184637 2.448853 186 V 1.216284 2.520302 187 V 1.236154 2.440005 188 V 1.255853 2.234115 189 V 1.276157 2.692635 190 V 1.299864 2.708705 191 V 1.319604 2.322194 192 V 1.337608 2.316025 193 V 1.361299 2.359038 194 V 1.368015 2.312443 195 V 1.391229 2.252638 196 V 1.413004 2.469026 197 V 1.452421 2.184496 198 V 1.466163 2.358932 199 V 1.480975 2.365993 200 V 1.484881 2.468871 201 V 1.495456 2.432836 202 V 1.518049 2.424550 203 V 1.534309 2.478707 204 V 1.551792 2.547417 205 V 1.552991 2.542892 206 V 1.564810 2.454373 207 V 1.574069 2.861887 208 V 1.580100 2.601457 209 V 1.584404 2.542216 210 V 1.594780 2.601215 211 V 1.603269 2.736151 212 V 1.612171 2.787251 213 V 1.625641 2.588089 214 V 1.633035 2.680029 215 V 1.647787 2.643574 216 V 1.659799 2.629134 217 V 1.669260 2.722204 218 V 1.701361 2.578820 219 V 1.711977 2.622547 220 V 1.723903 2.953944 221 V 1.729169 2.548245 222 V 1.736129 2.671030 223 V 1.761702 2.820156 224 V 1.767233 2.801179 225 V 1.784689 2.947513 226 V 1.790917 2.813604 227 V 1.806006 2.839010 228 V 1.815238 2.913915 229 V 1.825827 3.079001 230 V 1.865122 3.066974 231 V 1.885396 3.049566 232 V 1.910631 3.027973 233 V 1.931922 3.094651 234 V 1.962295 3.119738 235 V 1.984901 3.223526 236 V 2.009442 3.119114 237 V 2.031357 3.300158 238 V 2.055508 3.304882 239 V 2.065416 3.278004 240 V 2.076722 3.338320 241 V 2.113074 3.275178 242 V 2.137106 3.325137 243 V 2.143463 3.529223 244 V 2.169045 3.776052 245 V 2.197631 3.379484 246 V 2.214977 3.485953 247 V 2.218700 3.694755 248 V 2.252647 3.685195 249 V 2.255823 3.723695 250 V 2.303729 4.361028 251 V 2.307308 4.484467 252 V 2.333314 3.896678 253 V 2.361390 4.215609 254 V 2.366290 4.519126 255 V 2.377732 4.689826 256 V 2.403491 4.745973 257 V 2.411993 7.796998 258 V 2.426615 6.040866 259 V 2.445664 4.612915 260 V 2.453511 4.428981 261 V 2.456781 5.115830 262 V 2.465631 5.025292 263 V 2.487194 4.894337 264 V 2.502336 4.786755 265 V 2.517515 3.973709 266 V 2.525998 4.586850 267 V 2.528880 4.955004 268 V 2.546643 4.368091 269 V 2.560776 4.493189 270 V 2.564452 4.584073 271 V 2.568084 4.899123 272 V 2.577674 4.532984 273 V 2.598188 4.781877 274 V 2.600020 4.457225 275 V 2.619175 4.672342 276 V 2.628756 4.108915 277 V 2.639387 4.034745 278 V 2.681392 4.594740 279 V 2.692963 4.543071 280 V 2.713959 4.479490 281 V 2.730951 4.603861 282 V 2.743758 4.724820 283 V 2.756197 4.563358 284 V 2.770964 4.415806 285 V 2.775299 4.841652 286 V 2.793828 5.121935 287 V 2.796499 4.372164 288 V 2.852668 4.575002 289 V 2.862260 5.064258 290 V 2.897228 5.313274 291 V 2.914365 4.939391 292 V 2.920101 5.044988 293 V 2.946432 5.354854 294 V 2.956796 5.080330 295 V 2.971130 5.881665 296 V 2.991654 5.190291 297 V 3.062295 6.088753 298 V 3.106562 5.842140 299 V 3.201796 5.908419 300 V 3.252702 5.942643 301 V 3.372082 6.906585 302 V 3.396011 6.525169 303 V 3.534724 7.068832 304 V 3.566118 7.328437 305 V 3.607925 6.847714 306 V 3.652694 6.703924 307 V 3.683215 6.719343 308 V 3.703874 6.712817 309 V 3.768221 6.683111 310 V 3.782786 6.952285 311 V 3.798772 6.691082 312 V 3.807842 6.446998 313 V 3.837400 6.511011 314 V 3.859613 6.827784 315 V 3.876468 8.214822 316 V 3.886039 7.042483 317 V 3.899408 8.181901 318 V 4.075373 7.109205 319 V 4.095470 7.059623 320 V 4.196706 7.485463 321 V 4.343937 7.556133 322 V 4.688208 9.496827 323 V 4.890022 9.717130 324 V 4.924488 9.499173 325 V 5.223406 9.575423 326 V 9.853329 37.224608 327 V 23.716544 60.282760 328 V 23.846612 60.310608 329 V 23.854890 60.336420 330 V 23.869451 60.302675 331 V 23.884243 60.352412 332 V 23.934971 60.361003 333 V 23.965974 60.375577 334 V 24.151041 60.457295 335 V 25.998173 44.024918 336 V 26.059035 44.155464 337 V 26.193284 44.456718 338 V 35.418867 88.988144 339 V 35.570799 89.009781 340 V 215.835672 553.008413 Total kinetic energy from orbitals= 8.806895553462D+02 *********************************** NBO 5.9 *********************************** 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 ******************************************************************************* (c) Copyright 1996-2009 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.9. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2009); http://www.chem.wisc.edu/~nbo5 Analyzing the SCF density Job title: Title Card Required Storage needed: 579570 in NPA, 464126 in NBO ( 1887436800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99915 -10.09880 2 C 1 s Val( 2s) 0.97667 -0.21710 3 C 1 s Ryd( 3s) 0.00298 0.97235 4 C 1 s Ryd( 4s) 0.00033 4.73347 5 C 1 s Ryd( 5s) 0.00002 13.29961 6 C 1 px Val( 2p) 1.14721 -0.11448 7 C 1 px Ryd( 3p) 0.00548 1.19163 8 C 1 px Ryd( 4p) 0.00039 1.80975 9 C 1 px Ryd( 5p) 0.00017 3.00552 10 C 1 py Val( 2p) 0.97366 -0.10846 11 C 1 py Ryd( 3p) 0.00393 0.84761 12 C 1 py Ryd( 4p) 0.00036 0.86082 13 C 1 py Ryd( 5p) 0.00008 2.66064 14 C 1 pz Val( 2p) 0.88321 -0.10355 15 C 1 pz Ryd( 3p) 0.00488 0.67415 16 C 1 pz Ryd( 4p) 0.00039 0.80134 17 C 1 pz Ryd( 5p) 0.00009 2.59515 18 C 1 dxy Ryd( 3d) 0.00101 1.92943 19 C 1 dxz Ryd( 3d) 0.00080 1.88758 20 C 1 dyz Ryd( 3d) 0.00124 1.92978 21 C 1 dx2y2 Ryd( 3d) 0.00140 2.01718 22 C 1 dz2 Ryd( 3d) 0.00103 1.72116 23 C 2 s Cor( 1s) 1.99916 -10.11887 24 C 2 s Val( 2s) 0.93135 -0.22689 25 C 2 s Ryd( 3s) 0.00128 0.89039 26 C 2 s Ryd( 4s) 0.00028 5.20827 27 C 2 s Ryd( 5s) 0.00001 22.54401 28 C 2 px Val( 2p) 1.05394 -0.12538 29 C 2 px Ryd( 3p) 0.00479 0.96768 30 C 2 px Ryd( 4p) 0.00030 1.60785 31 C 2 px Ryd( 5p) 0.00019 2.45766 32 C 2 py Val( 2p) 0.97232 -0.12620 33 C 2 py Ryd( 3p) 0.00374 0.73761 34 C 2 py Ryd( 4p) 0.00028 1.10634 35 C 2 py Ryd( 5p) 0.00007 2.11392 36 C 2 pz Val( 2p) 1.07216 -0.14077 37 C 2 pz Ryd( 3p) 0.00346 0.85032 38 C 2 pz Ryd( 4p) 0.00028 1.10327 39 C 2 pz Ryd( 5p) 0.00005 2.16198 40 C 2 dxy Ryd( 3d) 0.00093 1.90707 41 C 2 dxz Ryd( 3d) 0.00118 1.94715 42 C 2 dyz Ryd( 3d) 0.00112 1.95030 43 C 2 dx2y2 Ryd( 3d) 0.00093 2.01334 44 C 2 dz2 Ryd( 3d) 0.00083 1.69630 45 N 3 s Cor( 1s) 1.99929 -14.27640 46 N 3 s Val( 2s) 1.20349 -0.60230 47 N 3 s Ryd( 4s) 0.00104 1.28131 48 N 3 s Ryd( 3s) 0.00021 1.23654 49 N 3 s Ryd( 5s) 0.00000 35.05823 50 N 3 px Val( 2p) 1.32768 -0.34415 51 N 3 px Ryd( 4p) 0.00255 1.39097 52 N 3 px Ryd( 3p) 0.00035 1.02743 53 N 3 px Ryd( 5p) 0.00002 4.29029 54 N 3 py Val( 2p) 1.41074 -0.33588 55 N 3 py Ryd( 4p) 0.00204 0.91640 56 N 3 py Ryd( 3p) 0.00035 0.49894 57 N 3 py Ryd( 5p) 0.00002 4.18608 58 N 3 pz Val( 2p) 1.41334 -0.33555 59 N 3 pz Ryd( 4p) 0.00195 0.85680 60 N 3 pz Ryd( 3p) 0.00029 0.47572 61 N 3 pz Ryd( 5p) 0.00002 4.16620 62 N 3 dxy Ryd( 3d) 0.00099 2.51738 63 N 3 dxz Ryd( 3d) 0.00102 2.51404 64 N 3 dyz Ryd( 3d) 0.00068 2.51596 65 N 3 dx2y2 Ryd( 3d) 0.00070 2.49804 66 N 3 dz2 Ryd( 3d) 0.00077 2.27300 67 C 4 s Cor( 1s) 1.99920 -10.17336 68 C 4 s Val( 2s) 0.86359 -0.22814 69 C 4 s Ryd( 3s) 0.00271 0.70512 70 C 4 s Ryd( 4s) 0.00016 1.35586 71 C 4 s Ryd( 5s) 0.00002 22.24123 72 C 4 px Val( 2p) 0.80371 -0.10731 73 C 4 px Ryd( 3p) 0.00517 0.72737 74 C 4 px Ryd( 4p) 0.00035 1.68882 75 C 4 px Ryd( 5p) 0.00019 1.95060 76 C 4 py Val( 2p) 1.03713 -0.16428 77 C 4 py Ryd( 3p) 0.00411 0.81475 78 C 4 py Ryd( 4p) 0.00060 1.17588 79 C 4 py Ryd( 5p) 0.00009 1.93770 80 C 4 pz Val( 2p) 1.00387 -0.16447 81 C 4 pz Ryd( 3p) 0.00437 0.75484 82 C 4 pz Ryd( 4p) 0.00062 1.12397 83 C 4 pz Ryd( 5p) 0.00009 1.96752 84 C 4 dxy Ryd( 3d) 0.00153 1.95271 85 C 4 dxz Ryd( 3d) 0.00146 1.90489 86 C 4 dyz Ryd( 3d) 0.00141 1.92771 87 C 4 dx2y2 Ryd( 3d) 0.00119 1.87577 88 C 4 dz2 Ryd( 3d) 0.00111 1.66186 89 N 5 s Cor( 1s) 1.99929 -14.25475 90 N 5 s Val( 2s) 1.21486 -0.58591 91 N 5 s Ryd( 4s) 0.00178 1.44134 92 N 5 s Ryd( 3s) 0.00041 1.09883 93 N 5 s Ryd( 5s) 0.00000 34.99936 94 N 5 px Val( 2p) 1.33429 -0.32189 95 N 5 px Ryd( 4p) 0.00436 1.35192 96 N 5 px Ryd( 3p) 0.00077 0.77155 97 N 5 px Ryd( 5p) 0.00004 4.50393 98 N 5 py Val( 2p) 1.37959 -0.31537 99 N 5 py Ryd( 4p) 0.00286 0.91288 100 N 5 py Ryd( 3p) 0.00068 0.56290 101 N 5 py Ryd( 5p) 0.00004 4.25919 102 N 5 pz Val( 2p) 1.40071 -0.31620 103 N 5 pz Ryd( 4p) 0.00268 0.94101 104 N 5 pz Ryd( 3p) 0.00050 0.53699 105 N 5 pz Ryd( 5p) 0.00003 4.19467 106 N 5 dxy Ryd( 3d) 0.00122 2.55828 107 N 5 dxz Ryd( 3d) 0.00080 2.48463 108 N 5 dyz Ryd( 3d) 0.00077 2.56578 109 N 5 dx2y2 Ryd( 3d) 0.00077 2.52823 110 N 5 dz2 Ryd( 3d) 0.00087 2.31956 111 H 6 s Val( 1s) 0.69023 0.07777 112 H 6 s Ryd( 2s) 0.00272 1.41914 113 H 6 s Ryd( 3s) 0.00015 1.53356 114 H 6 px Ryd( 2p) 0.00054 2.35793 115 H 6 py Ryd( 2p) 0.00028 2.14837 116 H 6 pz Ryd( 2p) 0.00019 1.83840 117 H 7 s Val( 1s) 0.76677 -0.00529 118 H 7 s Ryd( 2s) 0.00034 1.02629 119 H 7 s Ryd( 3s) 0.00028 1.68210 120 H 7 px Ryd( 2p) 0.00017 2.05756 121 H 7 py Ryd( 2p) 0.00026 1.96033 122 H 7 pz Ryd( 2p) 0.00035 2.09481 123 H 8 s Val( 1s) 0.77449 -0.04858 124 H 8 s Ryd( 2s) 0.00060 1.27598 125 H 8 s Ryd( 3s) 0.00010 1.49293 126 H 8 px Ryd( 2p) 0.00008 1.90862 127 H 8 py Ryd( 2p) 0.00041 2.18090 128 H 8 pz Ryd( 2p) 0.00036 2.06067 129 C 9 s Cor( 1s) 1.99934 -10.14267 130 C 9 s Val( 2s) 1.07407 -0.32728 131 C 9 s Ryd( 4s) 0.00095 0.80558 132 C 9 s Ryd( 3s) 0.00005 0.62246 133 C 9 s Ryd( 5s) 0.00000 23.33396 134 C 9 px Val( 2p) 0.86193 -0.14987 135 C 9 px Ryd( 3p) 0.00209 0.51265 136 C 9 px Ryd( 5p) 0.00011 1.92640 137 C 9 px Ryd( 4p) 0.00006 1.46487 138 C 9 py Val( 2p) 1.18153 -0.18009 139 C 9 py Ryd( 3p) 0.00199 0.55160 140 C 9 py Ryd( 5p) 0.00005 2.00068 141 C 9 py Ryd( 4p) 0.00002 1.40854 142 C 9 pz Val( 2p) 1.22113 -0.18392 143 C 9 pz Ryd( 3p) 0.00202 0.54362 144 C 9 pz Ryd( 5p) 0.00004 1.98459 145 C 9 pz Ryd( 4p) 0.00001 1.43202 146 C 9 dxy Ryd( 3d) 0.00145 1.85683 147 C 9 dxz Ryd( 3d) 0.00047 1.67796 148 C 9 dyz Ryd( 3d) 0.00169 1.84590 149 C 9 dx2y2 Ryd( 3d) 0.00132 1.78245 150 C 9 dz2 Ryd( 3d) 0.00175 1.84760 151 H 10 s Val( 1s) 0.78296 -0.03781 152 H 10 s Ryd( 2s) 0.00058 0.48024 153 H 10 s Ryd( 3s) 0.00013 2.21637 154 H 10 px Ryd( 2p) 0.00006 1.69951 155 H 10 py Ryd( 2p) 0.00009 1.81224 156 H 10 pz Ryd( 2p) 0.00028 2.45183 157 H 11 s Val( 1s) 0.78255 -0.03703 158 H 11 s Ryd( 2s) 0.00059 0.47188 159 H 11 s Ryd( 3s) 0.00012 2.23158 160 H 11 px Ryd( 2p) 0.00014 2.01352 161 H 11 py Ryd( 2p) 0.00022 2.16508 162 H 11 pz Ryd( 2p) 0.00008 1.78872 163 H 12 s Val( 1s) 0.78586 -0.04630 164 H 12 s Ryd( 2s) 0.00043 0.43920 165 H 12 s Ryd( 3s) 0.00012 2.20901 166 H 12 px Ryd( 2p) 0.00007 1.68452 167 H 12 py Ryd( 2p) 0.00022 2.21295 168 H 12 pz Ryd( 2p) 0.00016 2.05101 169 C 13 s Cor( 1s) 1.99922 -10.09259 170 C 13 s Val( 2s) 1.01927 -0.25484 171 C 13 s Ryd( 3s) 0.00125 0.99448 172 C 13 s Ryd( 4s) 0.00025 6.05865 173 C 13 s Ryd( 5s) 0.00003 14.08145 174 C 13 px Val( 2p) 0.86313 -0.08949 175 C 13 px Ryd( 4p) 0.00350 0.63003 176 C 13 px Ryd( 3p) 0.00019 0.52182 177 C 13 px Ryd( 5p) 0.00016 3.05874 178 C 13 py Val( 2p) 1.22016 -0.12666 179 C 13 py Ryd( 4p) 0.00544 0.74820 180 C 13 py Ryd( 3p) 0.00027 0.54582 181 C 13 py Ryd( 5p) 0.00006 3.09643 182 C 13 pz Val( 2p) 1.06315 -0.11512 183 C 13 pz Ryd( 3p) 0.00286 0.64317 184 C 13 pz Ryd( 4p) 0.00021 1.10616 185 C 13 pz Ryd( 5p) 0.00010 3.16420 186 C 13 dxy Ryd( 3d) 0.00096 1.94616 187 C 13 dxz Ryd( 3d) 0.00132 1.95236 188 C 13 dyz Ryd( 3d) 0.00122 1.94606 189 C 13 dx2y2 Ryd( 3d) 0.00148 1.91878 190 C 13 dz2 Ryd( 3d) 0.00093 1.86729 191 H 14 s Val( 1s) 0.81041 -0.00750 192 H 14 s Ryd( 2s) 0.00118 0.71146 193 H 14 s Ryd( 3s) 0.00010 2.20673 194 H 14 px Ryd( 2p) 0.00009 1.77529 195 H 14 py Ryd( 2p) 0.00016 1.95774 196 H 14 pz Ryd( 2p) 0.00039 2.46974 197 H 15 s Val( 1s) 0.71381 0.06890 198 H 15 s Ryd( 2s) 0.00173 1.04911 199 H 15 s Ryd( 3s) 0.00013 1.94808 200 H 15 px Ryd( 2p) 0.00018 1.92414 201 H 15 py Ryd( 2p) 0.00041 2.45966 202 H 15 pz Ryd( 2p) 0.00008 1.88734 203 C 16 s Cor( 1s) 1.99925 -10.03358 204 C 16 s Val( 2s) 1.03120 -0.23617 205 C 16 s Ryd( 3s) 0.00182 1.21802 206 C 16 s Ryd( 4s) 0.00026 7.74861 207 C 16 s Ryd( 5s) 0.00001 20.70089 208 C 16 px Val( 2p) 1.12152 -0.09572 209 C 16 px Ryd( 4p) 0.00238 0.61680 210 C 16 px Ryd( 3p) 0.00033 0.52480 211 C 16 px Ryd( 5p) 0.00006 3.37958 212 C 16 py Val( 2p) 1.06858 -0.08336 213 C 16 py Ryd( 3p) 0.00264 0.63553 214 C 16 py Ryd( 4p) 0.00022 0.86130 215 C 16 py Ryd( 5p) 0.00011 3.38347 216 C 16 pz Val( 2p) 1.17314 -0.09311 217 C 16 pz Ryd( 4p) 0.00291 0.65331 218 C 16 pz Ryd( 3p) 0.00017 0.50861 219 C 16 pz Ryd( 5p) 0.00005 3.35031 220 C 16 dxy Ryd( 3d) 0.00062 1.94722 221 C 16 dxz Ryd( 3d) 0.00152 2.02802 222 C 16 dyz Ryd( 3d) 0.00141 2.02652 223 C 16 dx2y2 Ryd( 3d) 0.00088 1.94488 224 C 16 dz2 Ryd( 3d) 0.00052 1.82070 225 H 17 s Val( 1s) 0.78334 0.03467 226 H 17 s Ryd( 2s) 0.00110 0.60867 227 H 17 s Ryd( 3s) 0.00010 2.32280 228 H 17 px Ryd( 2p) 0.00029 2.38216 229 H 17 py Ryd( 2p) 0.00010 1.85036 230 H 17 pz Ryd( 2p) 0.00013 2.04103 231 H 18 s Val( 1s) 0.75382 0.06818 232 H 18 s Ryd( 2s) 0.00155 0.75259 233 H 18 s Ryd( 3s) 0.00014 2.22751 234 H 18 px Ryd( 2p) 0.00009 1.91672 235 H 18 py Ryd( 2p) 0.00024 2.07005 236 H 18 pz Ryd( 2p) 0.00019 2.29816 237 C 19 s Cor( 1s) 1.99932 -10.04247 238 C 19 s Val( 2s) 1.02680 -0.24017 239 C 19 s Ryd( 3s) 0.00173 1.41268 240 C 19 s Ryd( 5s) 0.00019 10.74221 241 C 19 s Ryd( 4s) 0.00003 9.63886 242 C 19 px Val( 2p) 1.13080 -0.09927 243 C 19 px Ryd( 4p) 0.00127 0.62592 244 C 19 px Ryd( 3p) 0.00016 0.61369 245 C 19 px Ryd( 5p) 0.00007 3.03470 246 C 19 py Val( 2p) 1.07220 -0.09076 247 C 19 py Ryd( 3p) 0.00131 0.63871 248 C 19 py Ryd( 4p) 0.00036 1.00014 249 C 19 py Ryd( 5p) 0.00010 3.07549 250 C 19 pz Val( 2p) 1.14801 -0.09323 251 C 19 pz Ryd( 4p) 0.00189 0.68008 252 C 19 pz Ryd( 3p) 0.00017 0.59334 253 C 19 pz Ryd( 5p) 0.00004 3.07670 254 C 19 dxy Ryd( 3d) 0.00061 1.95071 255 C 19 dxz Ryd( 3d) 0.00141 2.02225 256 C 19 dyz Ryd( 3d) 0.00119 1.99360 257 C 19 dx2y2 Ryd( 3d) 0.00092 1.93255 258 C 19 dz2 Ryd( 3d) 0.00055 1.82885 259 H 20 s Val( 1s) 0.81726 0.01572 260 H 20 s Ryd( 2s) 0.00157 0.62038 261 H 20 s Ryd( 3s) 0.00010 2.29845 262 H 20 px Ryd( 2p) 0.00024 2.32317 263 H 20 py Ryd( 2p) 0.00010 1.76276 264 H 20 pz Ryd( 2p) 0.00017 2.06285 265 H 21 s Val( 1s) 0.81831 0.01337 266 H 21 s Ryd( 2s) 0.00185 0.52492 267 H 21 s Ryd( 3s) 0.00012 2.33365 268 H 21 px Ryd( 2p) 0.00008 1.84914 269 H 21 py Ryd( 2p) 0.00020 2.01621 270 H 21 pz Ryd( 2p) 0.00024 2.26467 271 C 22 s Cor( 1s) 1.99937 -10.02629 272 C 22 s Val( 2s) 1.08561 -0.25387 273 C 22 s Ryd( 3s) 0.00058 0.89878 274 C 22 s Ryd( 4s) 0.00002 2.44698 275 C 22 s Ryd( 5s) 0.00001 21.87578 276 C 22 px Val( 2p) 1.14018 -0.08999 277 C 22 px Ryd( 3p) 0.00124 0.54919 278 C 22 px Ryd( 4p) 0.00007 1.07665 279 C 22 px Ryd( 5p) 0.00004 2.67302 280 C 22 py Val( 2p) 1.16736 -0.09232 281 C 22 py Ryd( 3p) 0.00205 0.61655 282 C 22 py Ryd( 4p) 0.00007 1.07609 283 C 22 py Ryd( 5p) 0.00002 2.61952 284 C 22 pz Val( 2p) 1.16695 -0.09303 285 C 22 pz Ryd( 3p) 0.00100 0.55088 286 C 22 pz Ryd( 4p) 0.00008 1.04501 287 C 22 pz Ryd( 5p) 0.00003 2.67304 288 C 22 dxy Ryd( 3d) 0.00097 1.88230 289 C 22 dxz Ryd( 3d) 0.00151 1.95650 290 C 22 dyz Ryd( 3d) 0.00137 1.90472 291 C 22 dx2y2 Ryd( 3d) 0.00110 1.83671 292 C 22 dz2 Ryd( 3d) 0.00070 1.78952 293 H 23 s Val( 1s) 0.80124 0.02986 294 H 23 s Ryd( 2s) 0.00080 0.41078 295 H 23 s Ryd( 3s) 0.00010 2.32410 296 H 23 px Ryd( 2p) 0.00009 1.84697 297 H 23 py Ryd( 2p) 0.00022 2.41204 298 H 23 pz Ryd( 2p) 0.00007 1.84033 299 H 24 s Val( 1s) 0.80036 0.03247 300 H 24 s Ryd( 2s) 0.00106 0.58001 301 H 24 s Ryd( 3s) 0.00012 2.18884 302 H 24 px Ryd( 2p) 0.00020 2.31397 303 H 24 py Ryd( 2p) 0.00007 1.82852 304 H 24 pz Ryd( 2p) 0.00011 1.96159 305 H 25 s Val( 1s) 0.79517 0.03675 306 H 25 s Ryd( 2s) 0.00106 0.56552 307 H 25 s Ryd( 3s) 0.00011 2.20360 308 H 25 px Ryd( 2p) 0.00007 1.80218 309 H 25 py Ryd( 2p) 0.00012 1.94915 310 H 25 pz Ryd( 2p) 0.00019 2.34851 311 Cl 26 s Cor( 1s) 2.00000 -100.71938 312 Cl 26 s Cor( 2s) 1.99999 -9.82483 313 Cl 26 s Val( 3s) 1.98934 -0.75537 314 Cl 26 s Ryd( 5s) 0.00038 1.08313 315 Cl 26 s Ryd( 4s) 0.00001 0.99752 316 Cl 26 s Ryd( 6s) 0.00001 14.84904 317 Cl 26 s Ryd( 7s) 0.00000 208.60844 318 Cl 26 px Cor( 2p) 2.00000 -7.04931 319 Cl 26 px Val( 3p) 1.94365 -0.17685 320 Cl 26 px Ryd( 4p) 0.00023 0.44579 321 Cl 26 px Ryd( 5p) 0.00005 0.51525 322 Cl 26 px Ryd( 6p) 0.00000 5.15123 323 Cl 26 px Ryd( 7p) 0.00000 23.16975 324 Cl 26 py Cor( 2p) 2.00000 -7.04899 325 Cl 26 py Val( 3p) 1.97813 -0.18038 326 Cl 26 py Ryd( 4p) 0.00006 0.47816 327 Cl 26 py Ryd( 5p) 0.00005 0.50720 328 Cl 26 py Ryd( 6p) 0.00000 5.30676 329 Cl 26 py Ryd( 7p) 0.00000 23.16367 330 Cl 26 pz Cor( 2p) 2.00000 -7.04923 331 Cl 26 pz Val( 3p) 1.97628 -0.17949 332 Cl 26 pz Ryd( 4p) 0.00007 0.36613 333 Cl 26 pz Ryd( 5p) 0.00002 0.49280 334 Cl 26 pz Ryd( 6p) 0.00000 5.15532 335 Cl 26 pz Ryd( 7p) 0.00000 23.13757 336 Cl 26 dxy Ryd( 3d) 0.00020 1.08810 337 Cl 26 dxz Ryd( 3d) 0.00009 1.06279 338 Cl 26 dyz Ryd( 3d) 0.00009 1.06129 339 Cl 26 dx2y2 Ryd( 3d) 0.00018 1.08753 340 Cl 26 dz2 Ryd( 3d) 0.00008 1.06011 Population inversion found on atom N 3 Population inversion found on atom N 5 Population inversion found on atom C 9 Population inversion found on atom C 13 Population inversion found on atom C 16 Population inversion found on atom C 19 Population inversion found on atom Cl 26 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.00447 1.99915 3.98074 0.02458 6.00447 C 2 -0.04862 1.99916 4.02976 0.01970 6.04862 N 3 -0.36753 1.99929 5.35524 0.01299 7.36753 C 4 0.26730 1.99920 3.70829 0.02521 5.73270 N 5 -0.34731 1.99929 5.32945 0.01858 7.34731 H 6 0.30589 0.00000 0.69023 0.00388 0.69411 H 7 0.23183 0.00000 0.76677 0.00140 0.76817 H 8 0.22396 0.00000 0.77449 0.00155 0.77604 C 9 -0.35209 1.99934 4.33867 0.01409 6.35209 H 10 0.21590 0.00000 0.78296 0.00115 0.78410 H 11 0.21630 0.00000 0.78255 0.00115 0.78370 H 12 0.21314 0.00000 0.78586 0.00100 0.78686 C 13 -0.18518 1.99922 4.16571 0.02025 6.18518 H 14 0.18768 0.00000 0.81041 0.00191 0.81232 H 15 0.28367 0.00000 0.71381 0.00253 0.71633 C 16 -0.40960 1.99925 4.39443 0.01592 6.40960 H 17 0.21493 0.00000 0.78334 0.00172 0.78507 H 18 0.24399 0.00000 0.75382 0.00220 0.75601 C 19 -0.38912 1.99932 4.37781 0.01200 6.38912 H 20 0.18056 0.00000 0.81726 0.00217 0.81944 H 21 0.17920 0.00000 0.81831 0.00249 0.82080 C 22 -0.57034 1.99937 4.56010 0.01087 6.57034 H 23 0.19748 0.00000 0.80124 0.00129 0.80252 H 24 0.19809 0.00000 0.80036 0.00156 0.80191 H 25 0.20328 0.00000 0.79517 0.00155 0.79672 Cl 26 -0.88890 9.99998 7.88740 0.00153 17.88890 ==================================================================== * Total * 0.00000 29.99258 63.80417 0.20325 94.00000 Natural Population -------------------------------------------------------- Core 29.99258 ( 99.9753% of 30) Valence 63.80417 ( 99.6940% of 64) Natural Minimal Basis 93.79675 ( 99.7838% of 94) Natural Rydberg Basis 0.20325 ( 0.2162% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 3.00)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.93)2p( 3.10)3p( 0.01) N 3 [core]2s( 1.20)2p( 4.15)4p( 0.01) C 4 [core]2s( 0.86)2p( 2.84)3p( 0.01)3d( 0.01) N 5 [core]2s( 1.21)2p( 4.11)4p( 0.01) H 6 1s( 0.69) H 7 1s( 0.77) H 8 1s( 0.77) C 9 [core]2s( 1.07)2p( 3.26)3p( 0.01)3d( 0.01) H 10 1s( 0.78) H 11 1s( 0.78) H 12 1s( 0.79) C 13 [core]2s( 1.02)2p( 3.15)3d( 0.01)4p( 0.01) H 14 1s( 0.81) H 15 1s( 0.71) C 16 [core]2s( 1.03)2p( 3.36)4p( 0.01) H 17 1s( 0.78) H 18 1s( 0.75) C 19 [core]2s( 1.03)2p( 3.35) H 20 1s( 0.82) H 21 1s( 0.82) C 22 [core]2s( 1.09)2p( 3.47)3d( 0.01) H 23 1s( 0.80) H 24 1s( 0.80) H 25 1s( 0.80) Cl 26 [core]3s( 1.99)3p( 5.90) 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 91.91900 2.08100 15 26 0 6 2 2 0.61 2(2) 1.90 91.96009 2.03991 15 26 0 6 2 2 0.61 3(3) 1.90 91.96009 2.03991 15 26 0 6 2 2 0.61 4(1) 1.80 92.68046 1.31954 15 27 0 5 1 2 0.29 5(2) 1.80 92.63937 1.36063 15 27 0 5 1 2 0.33 6(3) 1.80 92.68046 1.31954 15 27 0 5 1 2 0.29 7(1) 1.70 92.68046 1.31954 15 27 0 5 1 2 0.29 8(2) 1.70 92.23039 1.76961 15 27 0 5 1 2 0.61 9(3) 1.70 92.63937 1.36063 15 27 0 5 1 2 0.33 10(4) 1.70 92.68046 1.31954 15 27 0 5 1 2 0.29 11(1) 1.60 92.68046 1.31954 15 27 0 5 1 2 0.29 12(2) 1.60 92.23039 1.76961 15 27 0 5 1 2 0.61 13(3) 1.60 92.63937 1.36063 15 27 0 5 1 2 0.33 14(4) 1.60 92.68046 1.31954 15 27 0 5 1 2 0.29 15(1) 1.50 92.68046 1.31954 15 27 0 5 0 2 0.29 16(2) 1.50 92.68046 1.31954 15 27 0 5 0 2 0.29 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 29.99257 ( 99.975% of 30) Valence Lewis 62.68789 ( 97.950% of 64) ================== ============================ Total Lewis 92.68046 ( 98.596% of 94) ----------------------------------------------------- Valence non-Lewis 1.19768 ( 1.274% of 94) Rydberg non-Lewis 0.12187 ( 0.130% of 94) ================== ============================ Total non-Lewis 1.31954 ( 1.404% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.97686) BD ( 1) C 1- C 2 ( 49.32%) 0.7023* C 1 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) 0.0000 0.6020 0.0262 -0.0033 -0.0010 -0.7417 0.0025 0.0082 -0.0036 0.0081 0.0297 -0.0064 0.0005 -0.2896 0.0287 -0.0025 -0.0013 -0.0108 0.0109 -0.0008 0.0255 -0.0145 ( 50.68%) 0.7119* C 2 s( 38.29%)p 1.61( 61.62%)d 0.00( 0.09%) 0.0000 0.6187 0.0120 -0.0016 -0.0001 0.7547 -0.0108 -0.0060 0.0045 -0.1194 0.0297 -0.0036 0.0006 0.1754 0.0237 -0.0059 0.0023 0.0002 0.0184 0.0029 0.0218 -0.0085 2. (1.80838) BD ( 2) C 1- C 2 ( 45.49%) 0.6745* C 1 s( 0.01%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0065 -0.0054 0.0013 -0.0010 0.2849 0.0046 0.0032 0.0008 0.6554 0.0136 0.0087 0.0026 -0.6982 -0.0125 -0.0091 -0.0021 -0.0143 0.0222 -0.0093 -0.0190 -0.0045 ( 54.51%) 0.7383* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0002 -0.0013 0.0027 -0.0001 0.2672 0.0102 0.0048 -0.0006 0.6600 0.0231 0.0098 0.0001 -0.7006 -0.0256 -0.0098 -0.0007 0.0146 -0.0092 0.0040 -0.0009 -0.0190 3. (1.97877) BD ( 1) C 1- N 5 ( 35.18%) 0.5931* C 1 s( 25.00%)p 2.99( 74.81%)d 0.01( 0.19%) 0.0001 -0.4996 -0.0169 -0.0135 -0.0003 -0.1683 0.0402 -0.0044 -0.0007 -0.5792 0.0201 0.0040 -0.0002 -0.6169 0.0397 -0.0004 -0.0004 -0.0003 -0.0040 -0.0395 0.0152 -0.0073 ( 64.82%) 0.8051* N 5 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.06%) 0.0000 -0.5739 0.0033 -0.0013 0.0001 0.0455 0.0252 -0.0032 -0.0010 0.5796 -0.0059 0.0021 0.0016 0.5757 0.0032 -0.0021 0.0013 -0.0052 -0.0080 -0.0202 0.0050 -0.0063 4. (1.97813) BD ( 1) C 1- H 6 ( 67.39%) 0.8209* C 1 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) -0.0002 0.6217 -0.0196 -0.0040 0.0005 0.5805 0.0199 -0.0081 -0.0042 -0.4810 -0.0066 0.0022 0.0030 -0.2086 -0.0017 -0.0026 0.0003 -0.0196 -0.0056 0.0056 0.0067 -0.0117 ( 32.61%) 0.5711* H 6 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0156 0.0009 -0.0191 0.0153 0.0035 5. (1.98218) BD ( 1) C 2- N 3 ( 35.40%) 0.5950* C 2 s( 26.29%)p 2.80( 73.54%)d 0.01( 0.17%) -0.0001 0.5124 0.0186 0.0048 0.0003 -0.4182 0.0506 -0.0048 -0.0007 0.6161 -0.0302 -0.0052 0.0005 0.4210 -0.0094 -0.0065 0.0002 -0.0203 -0.0114 0.0321 -0.0106 -0.0029 ( 64.60%) 0.8037* N 3 s( 33.26%)p 2.00( 66.68%)d 0.00( 0.05%) -0.0001 0.5767 -0.0037 -0.0013 -0.0001 0.2644 0.0213 0.0038 -0.0005 -0.6047 0.0009 -0.0033 -0.0008 -0.4803 0.0094 -0.0020 -0.0009 -0.0137 -0.0073 0.0163 -0.0039 -0.0035 6. (1.98487) BD ( 1) C 2- H 7 ( 61.66%) 0.7852* C 2 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) 0.0003 -0.5943 0.0171 0.0012 0.0002 0.4253 0.0133 -0.0040 -0.0026 0.4078 -0.0049 -0.0039 -0.0012 0.5462 0.0008 -0.0048 -0.0020 -0.0125 -0.0177 -0.0149 -0.0024 -0.0042 ( 38.34%) 0.6192* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0007 -0.0089 -0.0137 -0.0161 7. (1.98479) BD ( 1) N 3- C 4 ( 63.08%) 0.7942* N 3 s( 33.60%)p 1.97( 66.32%)d 0.00( 0.08%) 0.0000 0.5796 0.0043 -0.0024 -0.0001 0.5046 0.0113 0.0063 0.0003 0.3480 -0.0158 0.0019 0.0010 0.5356 -0.0111 0.0045 0.0011 0.0104 0.0210 0.0126 0.0095 0.0013 ( 36.92%) 0.6076* C 4 s( 30.82%)p 2.24( 69.03%)d 0.00( 0.14%) -0.0002 0.5546 0.0258 0.0001 0.0004 -0.6161 0.0473 -0.0053 -0.0019 -0.2636 -0.0093 0.0074 -0.0001 -0.4885 0.0112 0.0066 -0.0021 0.0147 0.0269 0.0199 0.0094 0.0029 8. (1.99136) BD ( 1) N 3- C 9 ( 64.71%) 0.8044* N 3 s( 33.06%)p 2.02( 66.91%)d 0.00( 0.03%) 0.0001 -0.5750 -0.0016 -0.0040 -0.0002 0.7769 0.0086 0.0057 -0.0007 -0.2503 -0.0048 -0.0017 0.0003 0.0526 -0.0015 0.0009 0.0000 0.0091 -0.0011 -0.0010 -0.0108 0.0081 ( 35.29%) 0.5941* C 9 s( 23.61%)p 3.23( 76.21%)d 0.01( 0.18%) -0.0001 -0.4848 -0.0323 -0.0005 0.0000 -0.8273 0.0427 0.0044 0.0027 0.2690 -0.0130 -0.0011 -0.0006 -0.0568 0.0034 0.0006 0.0004 0.0212 -0.0055 0.0005 -0.0303 0.0211 9. (1.98458) BD ( 1) C 4- N 5 ( 37.79%) 0.6147* C 4 s( 31.91%)p 2.13( 67.96%)d 0.00( 0.13%) 0.0002 -0.5644 -0.0227 -0.0029 -0.0010 -0.7280 0.0411 0.0015 -0.0039 0.3760 -0.0011 -0.0065 0.0023 0.0783 0.0188 -0.0084 0.0009 0.0274 0.0082 -0.0099 -0.0126 0.0159 ( 62.21%) 0.7887* N 5 s( 32.67%)p 2.06( 67.24%)d 0.00( 0.09%) 0.0000 -0.5714 -0.0122 0.0003 0.0001 0.6630 0.0008 -0.0017 0.0020 -0.4522 0.0183 0.0001 -0.0018 -0.1662 0.0174 -0.0025 -0.0008 0.0222 0.0039 -0.0048 -0.0132 0.0145 10. (1.90301) BD ( 2) C 4- N 5 ( 32.31%) 0.5684* C 4 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 -0.0026 -0.0025 -0.0029 -0.0001 0.2687 0.0082 0.0020 0.0003 0.6614 0.0124 0.0088 -0.0012 -0.6986 -0.0137 -0.0085 -0.0004 0.0138 -0.0249 0.0101 0.0254 0.0157 ( 67.69%) 0.8228* N 5 s( 0.02%)p99.99( 99.94%)d 2.29( 0.05%) 0.0000 -0.0133 -0.0002 -0.0046 -0.0003 0.2643 0.0033 0.0039 -0.0011 0.6619 -0.0049 0.0052 -0.0017 -0.7008 0.0050 -0.0098 0.0018 -0.0111 0.0137 -0.0064 -0.0097 0.0025 11. (1.98483) BD ( 1) C 4- H 8 ( 61.34%) 0.7832* C 4 s( 37.30%)p 1.68( 62.63%)d 0.00( 0.08%) -0.0004 0.6103 -0.0220 -0.0023 -0.0010 -0.1122 -0.0042 0.0005 0.0001 0.5908 0.0097 -0.0108 -0.0020 0.5140 0.0070 -0.0091 -0.0021 -0.0053 -0.0046 0.0235 -0.0127 0.0036 ( 38.66%) 0.6218* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0019 0.0001 0.0024 -0.0187 -0.0164 12. (1.98631) BD ( 1) N 5- C 13 ( 66.69%) 0.8166* N 5 s( 34.34%)p 1.91( 65.65%)d 0.00( 0.02%) -0.0001 0.5859 -0.0051 -0.0001 0.0002 0.6978 0.0185 -0.0100 -0.0002 0.1417 0.0111 -0.0054 -0.0003 0.3858 0.0071 -0.0001 -0.0005 0.0053 0.0088 0.0039 0.0070 -0.0023 ( 33.31%) 0.5772* C 13 s( 20.18%)p 3.94( 79.63%)d 0.01( 0.19%) 0.0001 0.4484 0.0285 0.0005 -0.0001 -0.7745 0.0392 0.0019 -0.0005 -0.1523 0.0171 -0.0026 -0.0010 -0.4139 0.0093 0.0036 0.0005 0.0099 0.0298 0.0050 0.0286 -0.0074 13. (1.98715) BD ( 1) C 9- H 10 ( 60.87%) 0.7802* C 9 s( 25.57%)p 2.91( 74.30%)d 0.00( 0.13%) -0.0001 0.5056 -0.0066 0.0010 -0.0001 -0.1546 0.0111 -0.0013 -0.0014 0.2604 -0.0028 0.0023 0.0008 -0.8069 -0.0126 -0.0012 -0.0002 -0.0025 0.0064 -0.0163 -0.0034 0.0304 ( 39.13%) 0.6255* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0002 0.0034 -0.0058 0.0152 14. (1.98693) BD ( 1) C 9- H 11 ( 60.90%) 0.7804* C 9 s( 25.59%)p 2.90( 74.28%)d 0.00( 0.12%) -0.0001 0.5059 -0.0068 0.0014 -0.0001 -0.5217 0.0059 -0.0025 -0.0016 -0.6543 -0.0157 -0.0006 0.0002 0.2056 0.0019 0.0016 0.0002 0.0269 -0.0094 -0.0114 -0.0106 -0.0139 ( 39.10%) 0.6253* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0001 0.0104 0.0122 -0.0045 15. (1.99032) BD ( 1) C 9- H 12 ( 60.59%) 0.7784* C 9 s( 25.33%)p 2.94( 74.54%)d 0.01( 0.13%) -0.0001 0.5033 -0.0043 -0.0027 0.0001 -0.1180 0.0139 -0.0025 -0.0015 0.6554 0.0062 -0.0003 0.0000 0.5492 0.0108 -0.0014 -0.0007 -0.0019 -0.0015 0.0307 -0.0173 0.0056 ( 39.41%) 0.6278* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0003 0.0060 -0.0138 -0.0102 16. (1.98096) BD ( 1) C 13- H 14 ( 59.53%) 0.7716* C 13 s( 23.50%)p 3.25( 76.36%)d 0.01( 0.14%) -0.0002 0.4847 -0.0104 0.0039 0.0008 -0.1994 -0.0151 0.0014 0.0015 0.4134 0.0210 0.0015 -0.0002 0.7431 -0.0044 0.0015 -0.0008 -0.0098 -0.0183 0.0254 -0.0028 0.0168 ( 40.47%) 0.6361* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0021 0.0002 -0.0005 -0.0088 -0.0198 17. (1.97449) BD ( 1) C 13- H 15 ( 64.60%) 0.8038* C 13 s( 25.76%)p 2.88( 74.13%)d 0.00( 0.11%) 0.0001 -0.5074 0.0088 -0.0019 0.0004 -0.3425 -0.0054 -0.0012 -0.0001 0.7668 0.0187 0.0023 -0.0013 -0.1884 0.0080 -0.0055 -0.0011 0.0176 -0.0022 0.0074 0.0231 0.0153 ( 35.40%) 0.5950* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0057 -0.0005 0.0128 -0.0202 0.0012 18. (1.97473) BD ( 1) C 13- C 16 ( 51.32%) 0.7164* C 13 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) 0.0001 0.5534 0.0063 -0.0066 0.0002 0.4886 -0.0196 -0.0015 0.0027 0.4642 0.0041 -0.0034 0.0015 -0.4882 -0.0127 0.0049 -0.0028 0.0112 -0.0115 -0.0151 -0.0024 0.0050 ( 48.68%) 0.6977* C 16 s( 26.64%)p 2.75( 73.29%)d 0.00( 0.07%) 0.0003 0.5158 0.0178 -0.0038 -0.0009 -0.5482 -0.0095 0.0072 -0.0008 -0.4428 0.0148 0.0004 -0.0005 0.4855 -0.0123 -0.0034 0.0006 0.0139 -0.0164 -0.0128 0.0055 -0.0008 19. (1.96871) BD ( 1) C 16- H 17 ( 60.60%) 0.7784* C 16 s( 21.50%)p 3.65( 78.38%)d 0.01( 0.12%) -0.0001 0.4635 -0.0126 0.0023 -0.0003 0.7457 0.0021 0.0081 -0.0006 0.1210 0.0140 0.0032 0.0002 0.4610 0.0154 0.0035 0.0001 0.0065 0.0287 0.0022 0.0193 0.0003 ( 39.40%) 0.6277* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0017 0.0003 -0.0163 -0.0005 -0.0074 20. (1.97544) BD ( 1) C 16- H 18 ( 62.38%) 0.7898* C 16 s( 23.19%)p 3.31( 76.69%)d 0.01( 0.12%) 0.0000 -0.4813 0.0143 -0.0016 -0.0002 -0.2136 0.0133 -0.0007 0.0005 0.4755 -0.0005 -0.0026 -0.0008 0.7034 0.0168 0.0038 -0.0001 0.0065 0.0104 -0.0278 0.0094 -0.0151 ( 37.62%) 0.6133* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0036 -0.0004 0.0076 -0.0137 -0.0118 21. (1.98490) BD ( 1) C 16- C 19 ( 49.77%) 0.7055* C 16 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0002 0.5358 0.0141 0.0001 0.0009 -0.3090 -0.0033 0.0032 -0.0010 0.7493 -0.0126 -0.0062 0.0012 -0.2344 0.0048 0.0015 -0.0005 -0.0146 0.0035 -0.0096 -0.0117 -0.0119 ( 50.23%) 0.7087* C 19 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0002 0.5332 0.0076 -0.0007 0.0008 0.2951 -0.0029 0.0004 0.0013 -0.7539 0.0023 0.0093 0.0014 0.2440 -0.0004 -0.0047 -0.0015 -0.0125 0.0030 -0.0108 -0.0131 -0.0094 22. (1.97881) BD ( 1) C 19- H 20 ( 59.22%) 0.7696* C 19 s( 21.64%)p 3.61( 78.23%)d 0.01( 0.13%) 0.0000 -0.4650 0.0143 0.0006 0.0000 0.7378 0.0049 -0.0003 -0.0006 0.1139 0.0098 -0.0033 -0.0012 0.4741 0.0041 0.0036 0.0008 -0.0078 -0.0275 -0.0048 -0.0207 0.0022 ( 40.78%) 0.6386* H 20 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0026 -0.0003 -0.0137 -0.0010 -0.0106 23. (1.98027) BD ( 1) C 19- H 21 ( 59.21%) 0.7695* C 19 s( 21.59%)p 3.63( 78.29%)d 0.01( 0.12%) 0.0000 0.4644 -0.0158 0.0020 -0.0002 -0.2381 0.0020 -0.0026 -0.0008 0.4657 -0.0031 0.0041 0.0008 0.7136 0.0110 0.0048 0.0013 -0.0084 -0.0129 0.0253 -0.0062 0.0172 ( 40.79%) 0.6387* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0031 0.0003 0.0040 -0.0112 -0.0141 24. (1.98789) BD ( 1) C 19- C 22 ( 51.14%) 0.7151* C 19 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.05%) 0.0001 0.5324 0.0241 -0.0006 -0.0006 0.5565 0.0067 -0.0020 0.0006 0.4480 -0.0165 -0.0008 -0.0003 -0.4525 0.0050 0.0007 -0.0006 0.0123 -0.0139 -0.0105 0.0040 -0.0018 ( 48.86%) 0.6990* C 22 s( 29.74%)p 2.36( 70.20%)d 0.00( 0.06%) 0.0003 0.5450 0.0187 0.0005 -0.0004 -0.5603 0.0155 0.0041 -0.0032 -0.4307 -0.0023 0.0052 -0.0016 0.4497 -0.0055 -0.0047 0.0023 0.0149 -0.0158 -0.0124 0.0039 -0.0019 25. (1.98962) BD ( 1) C 22- H 23 ( 59.88%) 0.7738* C 22 s( 23.37%)p 3.27( 76.50%)d 0.01( 0.13%) -0.0001 0.4835 -0.0028 -0.0013 -0.0001 -0.3250 -0.0135 0.0008 -0.0001 0.7724 0.0029 0.0030 -0.0017 -0.2500 0.0044 -0.0021 0.0010 -0.0211 0.0064 -0.0152 -0.0190 -0.0141 ( 40.12%) 0.6334* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0005 0.0001 0.0048 -0.0129 0.0044 26. (1.98915) BD ( 1) C 22- H 24 ( 60.01%) 0.7747* C 22 s( 23.41%)p 3.27( 76.46%)d 0.01( 0.13%) 0.0000 0.4838 -0.0068 0.0007 0.0003 0.7249 -0.0029 0.0022 -0.0008 0.1529 -0.0085 0.0023 -0.0004 0.4643 0.0136 -0.0010 0.0004 0.0086 0.0279 0.0049 0.0201 -0.0017 ( 39.99%) 0.6324* H 24 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0003 -0.0122 -0.0025 -0.0068 27. (1.98886) BD ( 1) C 22- H 25 ( 60.26%) 0.7763* C 22 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.4847 -0.0070 0.0001 0.0002 0.2303 -0.0074 0.0016 -0.0006 -0.4388 -0.0137 0.0015 -0.0001 -0.7196 0.0013 -0.0028 0.0005 -0.0079 -0.0132 0.0264 -0.0068 0.0178 ( 39.74%) 0.6304* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0002 -0.0043 0.0070 0.0115 28. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99929) CR ( 1) N 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99920) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99929) CR ( 1) N 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99933) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99922) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99925) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99931) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99937) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 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 0.0000 0.0000 38. (2.00000) CR ( 1)Cl 26 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99999) CR ( 2)Cl 26 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (2.00000) CR ( 3)Cl 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (2.00000) CR ( 4)Cl 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (2.00000) CR ( 5)Cl 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.51714) LP ( 1) N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0047 -0.0001 -0.0003 0.0000 0.2665 -0.0001 -0.0034 -0.0002 0.6707 -0.0004 -0.0087 -0.0004 -0.6920 0.0003 0.0093 0.0004 0.0080 -0.0070 0.0032 0.0034 -0.0056 44. (1.99905) LP ( 1)Cl 26 s( 86.53%)p 0.16( 13.47%)d 0.00( 0.00%) 0.0000 0.0000 0.9302 -0.0038 0.0004 -0.0001 0.0000 0.0000 0.2849 -0.0020 0.0031 0.0006 0.0000 0.0000 -0.2266 0.0004 -0.0030 -0.0005 0.0000 0.0000 0.0471 -0.0003 0.0001 0.0000 0.0000 0.0015 -0.0001 0.0006 -0.0002 0.0011 45. (1.98920) LP ( 2)Cl 26 s( 0.56%)p99.99( 99.43%)d 0.01( 0.01%) 0.0000 0.0000 0.0749 0.0026 -0.0010 -0.0009 0.0000 0.0000 0.4595 0.0023 0.0010 -0.0004 0.0000 0.0000 0.8118 0.0027 -0.0008 0.0008 0.0003 0.0000 -0.3524 -0.0030 -0.0018 0.0004 0.0000 -0.0023 0.0021 -0.0014 -0.0066 -0.0012 46. (1.97600) LP ( 3)Cl 26 s( 0.16%)p99.99( 99.83%)d 0.04( 0.01%) 0.0000 0.0000 0.0393 0.0080 0.0008 0.0006 0.0000 0.0000 0.0240 -0.0014 0.0017 0.0002 0.0001 0.0000 0.3832 0.0000 -0.0016 -0.0001 0.0000 0.0000 0.9224 0.0023 0.0013 -0.0001 0.0000 -0.0020 -0.0057 0.0053 -0.0023 0.0000 47. (1.92420) LP ( 4)Cl 26 s( 12.77%)p 6.83( 87.22%)d 0.00( 0.01%) 0.0000 0.0000 0.3572 0.0089 -0.0010 0.0004 0.0000 0.0001 -0.8408 0.0060 0.0022 0.0005 0.0003 0.0000 0.3777 -0.0013 -0.0028 -0.0001 0.0000 0.0000 -0.1503 0.0021 -0.0013 0.0003 0.0001 -0.0082 0.0018 -0.0006 0.0046 -0.0050 48. (0.00488) RY*( 1) C 1 s( 7.01%)p12.79( 89.67%)d 0.47( 3.32%) 0.0000 0.0017 0.2552 -0.0637 0.0309 0.0102 0.8550 -0.1475 0.0276 0.0356 -0.0787 0.0658 -0.0375 0.0341 0.3580 0.0209 -0.0141 -0.1347 -0.0850 0.0179 -0.0282 -0.0818 49. (0.00365) RY*( 2) C 1 s( 0.99%)p94.86( 93.77%)d 5.30( 5.24%) 0.0000 -0.0017 -0.0419 0.0901 0.0027 -0.0429 0.2065 -0.0153 -0.0110 -0.0112 -0.6469 -0.0423 0.0146 -0.0282 -0.6795 -0.0986 0.0061 -0.1508 -0.1687 0.0158 -0.0005 -0.0312 50. (0.00227) RY*( 3) C 1 s( 0.29%)p99.99( 86.83%)d44.37( 12.88%) 0.0000 0.0009 0.0487 -0.0218 -0.0074 0.0011 -0.3214 -0.0981 0.0127 0.0041 -0.6618 -0.1731 -0.0116 -0.0156 0.5073 0.1681 0.0360 0.0110 0.0758 -0.0320 -0.1811 -0.2985 51. (0.00133) RY*( 4) C 1 s( 86.40%)p 0.14( 12.10%)d 0.02( 1.49%) 0.0000 -0.0150 0.9250 -0.0906 -0.0046 0.0243 -0.2461 -0.0011 -0.0232 -0.0235 -0.0015 0.1883 0.0153 -0.0173 -0.1290 -0.0571 0.0537 -0.0753 0.0016 0.0095 0.0952 0.0101 52. (0.00061) RY*( 5) C 1 s( 3.18%)p 5.56( 17.67%)d24.89( 79.15%) 0.0000 0.0017 0.0011 0.1776 0.0156 -0.0020 -0.0389 -0.1548 0.0482 -0.0027 -0.1033 -0.0693 0.0045 0.0010 0.0725 0.3526 -0.0620 -0.4849 0.2662 -0.1672 0.1063 0.6679 53. (0.00022) RY*( 6) C 1 s( 6.25%)p12.87( 80.46%)d 2.13( 13.29%) 0.0000 -0.0018 -0.0654 0.2413 0.0014 -0.0008 0.0029 -0.0883 0.6491 0.0021 0.0375 0.3089 0.1726 0.0039 -0.0614 0.2450 0.4301 -0.0223 0.0951 -0.0114 0.2245 -0.2699 54. (0.00013) RY*( 7) C 1 s( 34.31%)p 1.44( 49.46%)d 0.47( 16.22%) 0.0000 -0.0054 0.1348 0.5663 0.0651 0.0146 0.0654 0.2229 -0.1984 0.0026 0.0758 -0.1501 -0.0234 -0.0041 -0.0541 0.4672 -0.3886 0.1500 -0.0736 -0.0592 0.2329 -0.2767 55. (0.00012) RY*( 8) C 1 s( 0.76%)p99.99( 91.26%)d10.52( 7.98%) 0.0000 -0.0050 0.0790 0.0221 -0.0289 0.0057 0.0031 -0.4615 -0.1067 0.0066 0.2094 -0.5920 0.5019 0.0095 -0.0958 -0.0629 0.1695 -0.0878 -0.0490 -0.1954 0.0289 -0.1752 56. (0.00010) RY*( 9) C 1 s( 7.60%)p 5.83( 44.28%)d 6.34( 48.12%) 57. (0.00010) RY*(10) C 1 s( 9.48%)p 4.40( 41.74%)d 5.15( 48.78%) 0.0000 -0.0060 0.0688 0.2608 -0.1484 0.0118 0.0906 -0.0250 0.1606 -0.0068 -0.0962 -0.2524 -0.2025 0.0048 0.0405 -0.5086 -0.0914 0.1997 0.5884 0.0561 0.3136 0.0124 58. (0.00007) RY*(11) C 1 s( 10.36%)p 1.16( 12.04%)d 7.49( 77.60%) 59. (0.00006) RY*(12) C 1 s( 14.14%)p 4.34( 61.40%)d 1.73( 24.45%) 60. (0.00003) RY*(13) C 1 s( 13.29%)p 4.35( 57.86%)d 2.17( 28.85%) 61. (0.00004) RY*(14) C 1 s( 10.67%)p 3.76( 40.17%)d 4.60( 49.15%) 62. (0.00001) RY*(15) C 1 s( 3.23%)p 6.04( 19.52%)d23.92( 77.25%) 63. (0.00000) RY*(16) C 1 s( 0.23%)p99.99( 97.00%)d11.92( 2.77%) 64. (0.00001) RY*(17) C 1 s( 91.78%)p 0.06( 5.25%)d 0.03( 2.97%) 65. (0.00412) RY*( 1) C 2 s( 0.88%)p99.99( 90.33%)d 9.94( 8.79%) 0.0000 0.0111 0.0712 -0.0602 0.0052 0.0043 -0.7425 0.1523 -0.0024 0.0213 -0.2478 -0.0334 0.0044 0.0211 -0.5143 0.0277 0.0018 0.1855 0.1394 0.1214 -0.0800 0.1134 66. (0.00225) RY*( 2) C 2 s( 0.05%)p99.99( 77.79%)d99.99( 22.16%) 0.0000 0.0001 -0.0069 0.0211 0.0023 -0.0079 0.2319 0.0413 0.0047 -0.0199 0.5734 0.0879 0.0274 0.0216 -0.6144 -0.0757 -0.0319 0.0504 -0.2130 0.0716 0.2868 0.2937 67. (0.00139) RY*( 3) C 2 s( 9.75%)p 8.90( 86.81%)d 0.35( 3.44%) 0.0000 -0.0039 0.2848 0.1279 0.0048 0.0388 0.5270 -0.1518 -0.0489 -0.0410 -0.6368 0.0662 0.0488 -0.0230 -0.3843 0.0252 0.0239 0.1335 0.1051 0.0557 0.0265 0.0414 68. (0.00059) RY*( 4) C 2 s( 77.42%)p 0.29( 22.27%)d 0.00( 0.31%) 0.0000 -0.0091 0.8024 -0.3607 -0.0143 -0.0162 -0.0106 0.0489 0.3864 -0.0036 0.1661 0.0324 -0.1463 -0.0123 0.1314 0.0555 0.0067 0.0349 0.0239 0.0299 -0.0065 0.0203 69. (0.00044) RY*( 5) C 2 s( 0.07%)p99.99( 15.69%)d99.99( 84.24%) 0.0000 -0.0002 0.0086 0.0221 -0.0132 -0.0010 -0.0788 -0.0423 0.0093 -0.0033 -0.1390 -0.2542 0.0484 0.0016 0.1735 0.1734 -0.0481 0.4876 -0.6077 0.2608 0.3811 -0.1483 70. (0.00026) RY*( 6) C 2 s( 62.26%)p 0.37( 23.04%)d 0.24( 14.69%) 0.0000 -0.0001 0.4641 0.6349 -0.0647 -0.0095 -0.1807 0.0808 -0.4072 -0.0086 0.0832 0.0470 -0.0356 -0.0107 0.0330 0.0136 -0.1160 -0.3113 -0.1280 -0.0106 0.1056 -0.1496 71. (0.00015) RY*( 7) C 2 s( 5.56%)p 5.16( 28.69%)d11.82( 65.75%) 0.0000 -0.0087 -0.0038 0.2337 0.0304 -0.0322 -0.1328 -0.4589 0.1620 0.0268 0.1379 0.0454 -0.0563 0.0152 0.0462 -0.0512 -0.0378 0.3145 0.5054 -0.2164 0.4822 -0.1542 72. (0.00009) RY*( 8) C 2 s( 18.16%)p 4.15( 75.31%)d 0.36( 6.53%) 73. (0.00008) RY*( 9) C 2 s( 14.09%)p 3.88( 54.65%)d 2.22( 31.27%) 74. (0.00006) RY*(10) C 2 s( 1.39%)p67.15( 93.16%)d 3.93( 5.45%) 75. (0.00004) RY*(11) C 2 s( 3.08%)p12.44( 38.27%)d19.06( 58.65%) 76. (0.00004) RY*(12) C 2 s( 1.95%)p22.40( 43.62%)d27.96( 54.43%) 77. (0.00001) RY*(13) C 2 s( 8.46%)p 8.49( 71.76%)d 2.34( 19.79%) 78. (0.00000) RY*(14) C 2 s( 92.58%)p 0.05( 4.85%)d 0.03( 2.56%) 79. (0.00001) RY*(15) C 2 s( 0.91%)p28.76( 26.29%)d79.67( 72.80%) 80. (0.00001) RY*(16) C 2 s( 1.13%)p60.79( 68.62%)d26.80( 30.25%) 81. (0.00001) RY*(17) C 2 s( 2.32%)p34.14( 79.19%)d 7.97( 18.49%) 82. (0.00246) RY*( 1) N 3 s( 17.37%)p 3.88( 67.33%)d 0.88( 15.30%) 0.0000 0.0081 0.4118 0.0640 0.0025 0.0200 -0.7997 0.0816 0.0003 -0.0088 0.0009 -0.1081 0.0006 -0.0018 -0.0285 -0.1184 0.0077 -0.2489 -0.0479 -0.1108 0.1909 -0.2001 83. (0.00226) RY*( 2) N 3 s( 0.17%)p99.99( 96.49%)d19.75( 3.34%) 0.0000 0.0025 0.0271 0.0308 0.0006 0.0045 0.0836 -0.0279 0.0108 -0.0036 0.6887 -0.0801 0.0219 0.0017 -0.6893 0.0083 -0.0216 0.0525 -0.1126 0.0073 0.1070 -0.0806 84. (0.00150) RY*( 3) N 3 s( 14.49%)p 5.04( 73.03%)d 0.86( 12.49%) 0.0000 -0.0075 0.3438 -0.1630 0.0006 -0.0135 0.2093 0.0338 -0.0198 -0.0004 -0.5990 -0.0838 -0.0001 -0.0051 -0.5606 -0.0661 -0.0161 -0.1546 -0.2056 0.1602 -0.1798 -0.0265 85. (0.00081) RY*( 4) N 3 s( 34.41%)p 1.02( 35.26%)d 0.88( 30.32%) 0.0000 -0.0084 0.5865 0.0077 -0.0071 -0.0060 0.3441 0.3066 0.0051 0.0043 0.2207 0.0366 0.0117 0.0042 0.2996 0.0137 -0.0008 0.1223 0.0904 0.1155 -0.1511 -0.4939 86. (0.00066) RY*( 5) N 3 s( 16.68%)p 0.65( 10.78%)d 4.35( 72.54%) 0.0000 -0.0063 0.3994 0.0849 -0.0062 -0.0010 0.2329 0.0887 -0.0018 0.0068 0.1323 0.0047 -0.0031 0.0007 0.1664 -0.0202 -0.0044 -0.2799 -0.1323 0.1232 0.4261 0.6579 87. (0.00041) RY*( 6) N 3 s( 0.29%)p99.99( 40.96%)d99.99( 58.75%) 0.0000 0.0010 0.0300 0.0440 0.0066 0.0062 0.1175 -0.3409 -0.0171 0.0122 0.1762 -0.4785 -0.0612 0.0108 0.1157 0.0263 -0.0335 -0.5857 0.1791 -0.1146 -0.4461 0.0166 88. (0.00034) RY*( 7) N 3 s( 4.98%)p 6.54( 32.56%)d12.54( 62.46%) 0.0000 -0.0056 0.0857 0.2058 -0.0095 -0.0083 0.0013 0.2386 0.0543 -0.0125 -0.1342 0.0176 0.0808 -0.0208 -0.2575 0.4040 0.1034 -0.0115 0.7574 -0.1714 0.0751 0.1254 89. (0.00017) RY*( 8) N 3 s( 57.88%)p 0.41( 23.93%)d 0.31( 18.19%) 0.0000 -0.0073 -0.0853 0.7559 -0.0061 -0.0026 0.0938 -0.0959 0.0469 -0.0051 -0.1732 -0.4267 0.0189 0.0061 0.0116 -0.0234 0.0773 0.1541 -0.1215 0.2413 0.2275 -0.1826 90. (0.00012) RY*( 9) N 3 s( 1.85%)p29.00( 53.68%)d24.03( 44.47%) 0.0000 -0.0022 0.0841 0.1060 0.0138 0.0093 0.2155 -0.4501 0.1289 -0.0031 -0.1079 0.3825 -0.2057 0.0019 -0.0103 0.2284 -0.1360 -0.2251 -0.0925 -0.3923 0.3556 -0.3244 91. (0.00007) RY*(10) N 3 s( 13.81%)p 3.67( 50.62%)d 2.58( 35.57%) 92. (0.00005) RY*(11) N 3 s( 12.09%)p 4.54( 54.90%)d 2.73( 33.01%) 93. (0.00003) RY*(12) N 3 s( 4.98%)p15.55( 77.41%)d 3.54( 17.61%) 94. (0.00001) RY*(13) N 3 s( 9.54%)p 2.45( 23.39%)d 7.03( 67.07%) 95. (0.00001) RY*(14) N 3 s( 5.70%)p15.88( 90.61%)d 0.65( 3.69%) 96. (0.00000) RY*(15) N 3 s( 0.75%)p99.99( 89.36%)d13.28( 9.90%) 97. (0.00000) RY*(16) N 3 s( 99.42%)p 0.00( 0.17%)d 0.00( 0.41%) 98. (0.00000) RY*(17) N 3 s( 5.67%)p14.05( 79.63%)d 2.59( 14.70%) 99. (0.00469) RY*( 1) C 4 s( 3.13%)p26.09( 81.78%)d 4.81( 15.09%) 0.0000 -0.0084 0.1762 -0.0119 -0.0099 -0.0025 -0.2394 0.0512 -0.0305 -0.0105 0.5800 -0.0727 0.0270 -0.0139 0.6432 -0.0054 0.0210 -0.0288 -0.1444 0.2653 -0.2103 0.1207 100. (0.00417) RY*( 2) C 4 s( 0.06%)p99.99( 74.84%)d99.99( 25.10%) 0.0000 -0.0006 -0.0096 0.0235 0.0007 -0.0052 0.1419 0.0391 0.0190 -0.0013 0.6495 0.0897 0.0335 -0.0066 -0.5183 -0.1631 0.0014 -0.1988 0.2919 -0.0959 -0.3286 -0.0954 101. (0.00224) RY*( 3) C 4 s( 0.90%)p22.32( 20.14%)d87.52( 78.96%) 0.0000 0.0001 0.0870 0.0380 0.0013 -0.0029 -0.2745 0.0938 -0.0336 0.0238 -0.2806 0.0428 -0.0316 -0.0205 0.1773 -0.0102 0.0440 -0.5349 0.5186 -0.2303 -0.1890 0.3818 102. (0.00203) RY*( 4) C 4 s( 3.31%)p27.61( 91.31%)d 1.63( 5.38%) 0.0000 -0.0046 0.1729 0.0543 -0.0146 0.0538 0.8550 -0.2420 -0.0735 0.0052 -0.0375 0.0621 0.0160 0.0214 0.3260 -0.0542 -0.0023 -0.2199 0.0454 -0.0356 -0.0342 0.0304 103. (0.00145) RY*( 5) C 4 s( 81.99%)p 0.15( 12.42%)d 0.07( 5.59%) 0.0000 -0.0172 0.8980 -0.1088 -0.0365 -0.0121 -0.0750 0.0694 0.0090 0.0339 -0.0329 0.1864 0.0126 0.0283 -0.1720 0.2144 -0.0054 0.0165 0.0560 0.0839 0.1523 -0.1494 104. (0.00037) RY*( 6) C 4 s( 7.31%)p 7.28( 53.23%)d 5.40( 39.46%) 0.0000 0.0050 -0.0832 0.2544 -0.0375 0.0346 0.1965 0.5662 -0.2712 -0.0011 0.0818 0.1628 -0.0079 0.0161 0.1087 0.2266 -0.0415 0.4648 0.3839 -0.0138 0.0991 0.1453 105. (0.00025) RY*( 7) C 4 s( 28.94%)p 1.74( 50.29%)d 0.72( 20.77%) 0.0000 0.0012 -0.1355 0.5033 -0.1334 -0.0253 -0.1344 -0.0839 0.0080 0.0076 0.0849 0.5740 0.1237 0.0008 0.0843 0.1467 0.3104 -0.2541 -0.1697 -0.1062 0.2097 -0.2431 106. (0.00017) RY*( 8) C 4 s( 0.74%)p99.99( 92.08%)d 9.72( 7.18%) 0.0000 0.0010 0.0391 0.0763 -0.0064 0.0123 0.1168 0.1218 0.8667 -0.0026 -0.0006 -0.0011 -0.1080 0.0070 0.0388 -0.0274 0.3565 0.1791 0.0951 0.0251 -0.0205 0.1720 107. (0.00015) RY*( 9) C 4 s( 6.35%)p10.46( 66.47%)d 4.28( 27.18%) 0.0000 0.0056 0.1097 0.1573 0.1635 -0.0061 -0.0025 0.1583 -0.0345 -0.0075 -0.1301 0.3861 -0.5745 0.0004 -0.0299 -0.3050 -0.2198 0.0742 -0.3488 -0.0789 -0.3537 0.1151 108. (0.00011) RY*(10) C 4 s( 1.82%)p29.14( 52.97%)d24.88( 45.22%) 0.0000 -0.0026 -0.0556 0.1097 0.0552 -0.0099 0.1289 0.1411 0.0710 -0.0080 0.0008 -0.0604 0.1537 0.0010 -0.2524 0.6100 -0.1577 -0.2491 -0.3851 0.1693 -0.1821 0.4242 109. (0.00010) RY*(11) C 4 s( 3.64%)p12.48( 45.40%)d14.00( 50.96%) 0.0000 0.0049 -0.0018 0.0771 0.1744 -0.0170 0.0139 0.1695 0.1775 0.0026 0.2678 -0.2463 -0.3320 0.0040 0.0896 0.1003 -0.3641 -0.2594 -0.0506 -0.3884 0.5298 -0.0907 110. (0.00006) RY*(12) C 4 s( 43.63%)p 0.79( 34.34%)d 0.50( 22.03%) 111. (0.00005) RY*(13) C 4 s( 3.39%)p 9.56( 32.46%)d18.90( 64.15%) 112. (0.00003) RY*(14) C 4 s( 11.56%)p 5.96( 68.83%)d 1.70( 19.62%) 113. (0.00001) RY*(15) C 4 s( 14.99%)p 0.90( 13.45%)d 4.78( 71.56%) 114. (0.00000) RY*(16) C 4 s( 83.67%)p 0.18( 15.18%)d 0.01( 1.15%) 115. (0.00000) RY*(17) C 4 s( 4.53%)p21.04( 95.39%)d 0.02( 0.08%) 116. (0.00412) RY*( 1) N 5 s( 0.23%)p99.99( 94.49%)d23.50( 5.29%) 0.0000 -0.0019 0.0473 0.0015 -0.0026 0.0197 -0.7706 -0.1028 -0.0083 0.0082 -0.5209 -0.1174 0.0089 0.0124 0.2220 -0.0730 0.0083 0.0085 -0.1925 0.0339 -0.0393 -0.1142 117. (0.00327) RY*( 2) N 5 s( 20.90%)p 3.33( 69.68%)d 0.45( 9.42%) 0.0000 0.0043 0.4560 0.0322 0.0008 -0.0085 0.3694 0.0937 0.0201 -0.0098 -0.3237 0.0587 -0.0076 -0.0079 0.6512 0.1364 0.0028 0.2210 0.1501 0.0028 0.1293 -0.0781 118. (0.00150) RY*( 3) N 5 s( 24.58%)p 2.86( 70.34%)d 0.21( 5.08%) 0.0000 -0.0060 0.4741 -0.1448 0.0050 0.0246 0.0237 0.3107 0.0243 -0.0073 -0.4029 0.1620 -0.0260 0.0048 -0.6269 0.1504 -0.0148 0.0218 0.0917 0.1474 -0.1339 0.0478 119. (0.00121) RY*( 4) N 5 s( 38.91%)p 1.36( 52.79%)d 0.21( 8.29%) 0.0000 -0.0055 0.6165 0.0949 -0.0009 0.0063 -0.3645 0.1270 -0.0268 0.0057 0.5985 -0.0982 0.0322 0.0028 0.0531 0.0799 -0.0031 -0.1978 0.0611 -0.0449 0.1306 -0.1449 120. (0.00077) RY*( 5) N 5 s( 14.87%)p 1.62( 24.11%)d 4.10( 61.02%) 0.0000 -0.0014 0.0213 0.3850 0.0002 0.0028 -0.0993 -0.1272 0.0085 0.0147 0.0198 0.2598 -0.0111 -0.0022 0.0081 0.3808 -0.0408 0.0434 -0.2658 0.2315 0.3023 0.6266 121. (0.00067) RY*( 6) N 5 s( 5.52%)p11.24( 62.08%)d 5.87( 32.40%) 0.0000 0.0060 -0.0844 0.2187 0.0146 -0.0059 -0.1562 0.0722 0.0283 0.0055 0.1368 0.7367 -0.0617 0.0148 0.1564 -0.0096 0.0182 0.0593 0.1483 0.0704 -0.5155 -0.1665 122. (0.00046) RY*( 7) N 5 s( 7.28%)p11.36( 82.71%)d 1.37( 10.00%) 0.0000 -0.0074 0.2362 0.1287 -0.0210 0.0008 0.0825 -0.8241 -0.1743 -0.0069 -0.0624 0.1536 0.1125 -0.0103 -0.2275 -0.1201 0.0649 0.0731 0.1617 0.0365 0.1235 -0.2280 123. (0.00035) RY*( 8) N 5 s( 22.63%)p 0.41( 9.32%)d 3.01( 68.05%) 0.0000 -0.0007 -0.0462 0.4734 -0.0050 0.0036 0.0093 0.0522 -0.0913 -0.0160 -0.2447 -0.1185 0.0086 0.0076 0.0017 -0.0449 -0.0757 -0.5389 0.4972 -0.3186 -0.0545 0.1960 124. (0.00025) RY*( 9) N 5 s( 1.49%)p42.10( 62.84%)d23.89( 35.66%) 0.0000 -0.0055 -0.0580 0.1010 -0.0367 -0.0046 0.0386 -0.1890 0.0570 0.0111 0.0459 -0.4330 0.0963 0.0003 0.0268 0.6205 -0.0558 0.0206 0.0947 0.2894 -0.4985 -0.1224 125. (0.00024) RY*(10) N 5 s( 19.49%)p 1.57( 30.50%)d 2.57( 50.02%) 0.0000 -0.0012 -0.0068 0.4414 -0.0033 -0.0114 -0.0994 0.1283 0.0708 0.0177 0.0739 -0.2698 -0.2081 0.0043 -0.1347 -0.3065 -0.1988 0.6469 0.2595 0.1136 0.0099 0.0374 126. (0.00020) RY*(11) N 5 s( 24.09%)p 0.63( 15.22%)d 2.52( 60.70%) 0.0000 0.0024 -0.0947 0.4814 0.0120 0.0145 0.1267 0.1873 -0.0237 -0.0073 -0.0981 0.0352 0.0585 -0.0173 -0.1709 0.2374 0.0078 0.0316 -0.4267 -0.2925 0.1861 -0.5510 127. (0.00007) RY*(12) N 5 s( 10.05%)p 2.99( 30.07%)d 5.96( 59.88%) 128. (0.00004) RY*(13) N 5 s( 8.33%)p 1.11( 9.28%)d 9.90( 82.39%) 129. (0.00001) RY*(14) N 5 s( 0.77%)p99.99( 96.30%)d 3.80( 2.93%) 130. (0.00000) RY*(15) N 5 s( 98.45%)p 0.01( 0.68%)d 0.01( 0.87%) 131. (0.00001) RY*(16) N 5 s( 1.64%)p58.63( 96.00%)d 1.44( 2.36%) 132. (0.00000) RY*(17) N 5 s( 0.82%)p99.99( 93.74%)d 6.58( 5.43%) 133. (0.00321) RY*( 1) H 6 s( 89.39%)p 0.12( 10.61%) -0.0215 0.9452 0.0055 -0.2910 0.1007 -0.1059 134. (0.00024) RY*( 2) H 6 s( 28.06%)p 2.56( 71.94%) -0.0067 -0.1883 0.4950 -0.1880 0.5140 -0.6480 135. (0.00016) RY*( 3) H 6 s( 28.88%)p 2.46( 71.12%) 0.0123 0.2619 0.4691 0.8421 -0.0453 0.0019 136. (0.00012) RY*( 4) H 6 s( 48.69%)p 1.05( 51.31%) -0.0001 -0.0446 0.6964 -0.4039 -0.5451 0.2297 137. (0.00006) RY*( 5) H 6 s( 5.04%)p18.84( 94.96%) 138. (0.00037) RY*( 1) H 7 s( 84.30%)p 0.19( 15.70%) -0.0058 0.7584 -0.5175 0.3535 -0.0385 0.1748 139. (0.00032) RY*( 2) H 7 s( 91.72%)p 0.09( 8.28%) 0.0049 0.6227 0.7276 -0.2021 -0.1212 -0.1651 140. (0.00022) RY*( 3) H 7 s( 0.29%)p99.99( 99.71%) -0.0002 0.0518 -0.0156 0.2833 0.6534 -0.6999 141. (0.00004) RY*( 4) H 7 s( 4.28%)p22.35( 95.72%) 142. (0.00003) RY*( 5) H 7 s( 19.46%)p 4.14( 80.54%) 143. (0.00061) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) -0.0024 0.9986 0.0008 -0.0425 -0.0303 -0.0043 144. (0.00027) RY*( 2) H 8 s( 0.68%)p99.99( 99.32%) 0.0003 -0.0296 0.0770 -0.3084 -0.6392 0.6996 145. (0.00010) RY*( 3) H 8 s( 88.09%)p 0.14( 11.91%) 0.0071 0.0011 0.9385 -0.1703 0.2880 0.0847 146. (0.00005) RY*( 4) H 8 s( 4.58%)p20.85( 95.42%) 147. (0.00003) RY*( 5) H 8 s( 6.99%)p13.30( 93.01%) 148. (0.00262) RY*( 1) C 9 s( 0.09%)p99.99( 94.37%)d63.00( 5.54%) 0.0000 0.0020 0.0042 0.0292 -0.0025 -0.0047 0.1500 0.0088 -0.0014 -0.0153 0.6552 -0.0396 -0.0075 -0.0166 0.6989 -0.0336 -0.0066 -0.1403 -0.1529 0.0658 -0.0872 -0.0212 149. (0.00139) RY*( 2) C 9 s( 0.03%)p99.99( 63.66%)d99.99( 36.31%) 0.0000 -0.0001 -0.0037 0.0165 0.0004 0.0074 -0.2009 -0.0360 0.0104 0.0175 -0.5287 -0.1020 0.0092 -0.0178 0.5398 0.1124 -0.0067 0.3566 -0.3797 0.1452 0.2412 -0.1118 150. (0.00063) RY*( 3) C 9 s( 21.24%)p 3.71( 78.72%)d 0.00( 0.04%) 0.0000 -0.0064 0.4604 -0.0097 0.0168 -0.0523 -0.8054 0.2390 -0.0975 0.0170 0.2396 -0.0784 0.0223 -0.0036 -0.0641 0.0210 -0.0172 0.0008 -0.0046 0.0141 -0.0120 0.0085 151. (0.00018) RY*( 4) C 9 s( 2.59%)p15.22( 39.45%)d22.36( 57.96%) 0.0000 0.0007 -0.0188 0.1591 0.0164 0.0037 -0.1227 0.1618 -0.0098 -0.0090 -0.4124 0.0778 0.0907 0.0105 0.4096 -0.0089 -0.0265 -0.4130 0.4427 -0.2072 -0.3260 0.2525 152. (0.00012) RY*( 5) C 9 s( 7.05%)p 8.33( 58.71%)d 4.86( 34.25%) 0.0000 0.0014 -0.0589 0.2299 0.1189 0.0389 0.2121 0.4932 -0.4845 -0.0066 0.0286 -0.1910 0.1337 0.0042 -0.0618 -0.0085 -0.0584 0.4307 -0.1101 -0.0539 -0.3011 0.2265 153. (0.00006) RY*( 6) C 9 s( 26.44%)p 1.46( 38.47%)d 1.33( 35.09%) 154. (0.00004) RY*( 7) C 9 s( 29.40%)p 1.07( 31.44%)d 1.33( 39.16%) 155. (0.00004) RY*( 8) C 9 s( 5.10%)p 8.21( 41.90%)d10.39( 53.00%) 156. (0.00002) RY*( 9) C 9 s( 60.05%)p 0.41( 24.60%)d 0.26( 15.36%) 157. (0.00000) RY*(10) C 9 s( 95.84%)p 0.03( 3.16%)d 0.01( 1.00%) 158. (0.00000) RY*(11) C 9 s( 43.49%)p 0.58( 25.04%)d 0.72( 31.48%) 159. (0.00000) RY*(12) C 9 s( 1.13%)p86.75( 98.32%)d 0.49( 0.55%) 160. (0.00001) RY*(13) C 9 s( 5.10%)p16.93( 86.41%)d 1.66( 8.48%) 161. (0.00000) RY*(14) C 9 s( 0.71%)p67.70( 47.85%)d72.79( 51.45%) 162. (0.00000) RY*(15) C 9 s( 1.40%)p 9.27( 12.95%)d61.36( 85.66%) 163. (0.00000) RY*(16) C 9 s( 0.13%)p99.99( 65.60%)d99.99( 34.27%) 164. (0.00000) RY*(17) C 9 s( 0.12%)p99.99( 90.04%)d85.21( 9.84%) 165. (0.00060) RY*( 1) H 10 s( 97.57%)p 0.02( 2.43%) -0.0038 0.9878 -0.0032 0.0108 -0.0781 0.1344 166. (0.00013) RY*( 2) H 10 s( 88.59%)p 0.13( 11.41%) 0.0024 0.0318 0.9407 0.2580 0.0262 -0.2166 167. (0.00008) RY*( 3) H 10 s( 5.92%)p15.88( 94.08%) 168. (0.00006) RY*( 4) H 10 s( 3.71%)p25.92( 96.29%) 169. (0.00005) RY*( 5) H 10 s( 4.23%)p22.63( 95.77%) 170. (0.00061) RY*( 1) H 11 s( 97.53%)p 0.03( 2.47%) -0.0039 0.9876 -0.0016 0.1035 0.0958 -0.0693 171. (0.00013) RY*( 2) H 11 s( 87.79%)p 0.14( 12.21%) 0.0024 0.0223 0.9367 0.1511 -0.2911 0.1204 172. (0.00008) RY*( 3) H 11 s( 6.87%)p13.56( 93.13%) 173. (0.00005) RY*( 4) H 11 s( 3.08%)p31.44( 96.92%) 174. (0.00005) RY*( 5) H 11 s( 4.75%)p20.06( 95.25%) 175. (0.00046) RY*( 1) H 12 s( 91.28%)p 0.10( 8.72%) -0.0050 0.9553 -0.0125 -0.0249 -0.2129 -0.2031 176. (0.00012) RY*( 2) H 12 s( 93.31%)p 0.07( 6.69%) 0.0013 0.0689 0.9635 0.1911 0.0852 0.1521 177. (0.00008) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 178. (0.00005) RY*( 4) H 12 s( 9.41%)p 9.63( 90.59%) 179. (0.00003) RY*( 5) H 12 s( 6.03%)p15.58( 93.97%) 180. (0.00661) RY*( 1) C 13 s( 0.54%)p99.99( 97.06%)d 4.41( 2.40%) 0.0000 -0.0032 -0.0305 0.0668 0.0049 0.0104 -0.4277 -0.0184 0.0117 -0.0316 0.7759 -0.0196 0.0238 -0.0123 0.4264 -0.0350 -0.0022 0.0353 -0.0408 0.0945 0.0414 0.1020 181. (0.00199) RY*( 2) C 13 s( 0.80%)p99.99( 86.25%)d16.22( 12.95%) 0.0000 0.0103 0.0618 0.0616 -0.0161 -0.0025 0.0329 -0.0426 -0.0406 0.0165 -0.4114 -0.0810 -0.0599 0.0010 0.8167 0.0739 0.0765 -0.1742 0.0672 -0.1433 -0.2147 0.1676 182. (0.00128) RY*( 3) C 13 s( 33.04%)p 1.76( 58.24%)d 0.26( 8.72%) 0.0000 -0.0060 0.5613 0.1223 -0.0182 0.0488 0.6509 -0.0181 -0.1902 0.0091 0.2896 -0.0561 -0.0677 0.0311 0.1577 0.0403 0.0268 0.1818 -0.0481 -0.0069 0.1713 -0.1497 183. (0.00072) RY*( 4) C 13 s( 20.39%)p 2.10( 42.84%)d 1.80( 36.77%) 0.0000 0.0008 0.4488 -0.0283 0.0403 -0.0056 -0.5131 -0.0587 0.1055 -0.0060 -0.2609 -0.2427 0.0185 0.0225 0.0318 0.1326 -0.0638 0.4628 0.0906 -0.0268 0.1640 -0.3430 184. (0.00048) RY*( 5) C 13 s( 4.50%)p11.83( 53.30%)d 9.37( 42.20%) 0.0000 0.0034 0.0491 0.2037 -0.0337 0.0248 -0.0658 0.5554 0.0099 0.0116 -0.0534 0.4168 -0.1266 0.0083 0.0836 -0.1330 0.0441 -0.1119 0.5423 0.1424 0.2669 -0.1544 185. (0.00028) RY*( 6) C 13 s( 27.14%)p 1.40( 37.91%)d 1.29( 34.95%) 0.0000 0.0000 0.1149 0.5014 0.0825 -0.0124 -0.2244 0.0370 -0.2568 -0.0156 -0.1435 0.2085 -0.1438 -0.0160 -0.1090 0.2352 0.3299 -0.0913 -0.5029 0.0558 0.2231 0.1881 186. (0.00023) RY*( 7) C 13 s( 11.99%)p 3.88( 46.58%)d 3.45( 41.42%) 0.0000 0.0012 0.3146 0.1439 -0.0170 -0.0188 -0.0894 -0.1329 0.0981 0.0008 0.0041 0.5576 0.0347 -0.0070 -0.0412 -0.3125 -0.1368 0.0979 -0.1440 -0.0167 -0.6101 -0.1069 187. (0.00015) RY*( 8) C 13 s( 8.98%)p 6.04( 54.25%)d 4.10( 36.77%) 0.0000 0.0030 0.2002 -0.1715 -0.1426 0.0088 0.0172 -0.0301 0.4433 -0.0097 -0.1212 0.0681 0.3376 -0.0004 0.1148 -0.4395 0.0702 -0.2187 -0.3201 0.1019 0.4459 0.0905 188. (0.00010) RY*( 9) C 13 s( 24.70%)p 2.29( 56.67%)d 0.75( 18.64%) 0.0000 0.0015 -0.2236 0.3423 -0.2825 0.0023 0.1407 -0.0956 0.4939 0.0046 0.0580 -0.0289 0.0162 0.0074 -0.0121 0.0382 0.5363 0.3598 0.1373 -0.1780 -0.0798 -0.0072 189. (0.00008) RY*(10) C 13 s( 12.44%)p 5.17( 64.37%)d 1.86( 23.19%) 190. (0.00006) RY*(11) C 13 s( 24.71%)p 1.45( 35.73%)d 1.60( 39.56%) 191. (0.00004) RY*(12) C 13 s( 11.07%)p 5.30( 58.62%)d 2.74( 30.31%) 192. (0.00002) RY*(13) C 13 s( 21.99%)p 2.01( 44.19%)d 1.54( 33.82%) 193. (0.00000) RY*(14) C 13 s( 4.51%)p19.19( 86.57%)d 1.98( 8.92%) 194. (0.00001) RY*(15) C 13 s( 75.19%)p 0.21( 15.84%)d 0.12( 8.97%) 195. (0.00001) RY*(16) C 13 s( 9.96%)p 5.81( 57.85%)d 3.23( 32.20%) 196. (0.00001) RY*(17) C 13 s( 7.98%)p 0.54( 4.31%)d10.99( 87.71%) 197. (0.00122) RY*( 1) H 14 s( 96.81%)p 0.03( 3.19%) -0.0038 0.9839 -0.0027 0.1559 -0.0568 -0.0660 198. (0.00011) RY*( 2) H 14 s( 89.16%)p 0.12( 10.84%) 0.0015 0.0587 0.9424 -0.2833 0.1660 0.0237 199. (0.00011) RY*( 3) H 14 s( 0.25%)p99.99( 99.75%) 0.0034 0.0388 0.0311 -0.3049 -0.7868 0.5343 200. (0.00004) RY*( 4) H 14 s( 5.16%)p18.37( 94.84%) 201. (0.00005) RY*( 5) H 14 s( 8.66%)p10.54( 91.34%) 202. (0.00181) RY*( 1) H 15 s( 96.62%)p 0.03( 3.38%) -0.0092 0.9829 0.0026 -0.0328 0.1626 0.0794 203. (0.00016) RY*( 2) H 15 s( 68.55%)p 0.46( 31.45%) -0.0062 -0.0640 0.8255 -0.3662 0.0980 0.4132 204. (0.00010) RY*( 3) H 15 s( 17.99%)p 4.56( 82.01%) 0.0172 0.1682 0.3890 0.2147 -0.7976 -0.3713 205. (0.00005) RY*( 4) H 15 s( 16.23%)p 5.16( 83.77%) 206. (0.00003) RY*( 5) H 15 s( 0.67%)p99.99( 99.33%) 207. (0.00317) RY*( 1) C 16 s( 20.33%)p 3.57( 72.58%)d 0.35( 7.09%) 0.0000 -0.0040 0.4508 0.0078 -0.0023 0.0202 -0.6025 0.0933 -0.0103 -0.0119 -0.4444 -0.0392 0.0160 -0.0005 0.3901 -0.0419 -0.0163 0.1241 -0.1029 -0.1731 -0.1221 0.0062 208. (0.00261) RY*( 2) C 16 s( 2.04%)p43.50( 88.86%)d 4.46( 9.10%) 0.0000 0.0047 0.1417 0.0182 -0.0006 -0.0144 0.3848 0.0674 0.0319 -0.0204 0.3241 -0.0481 0.0310 -0.0292 0.7899 -0.0059 0.0333 0.0698 0.1937 -0.1420 0.1389 -0.0956 209. (0.00175) RY*( 3) C 16 s( 1.22%)p77.51( 94.56%)d 3.46( 4.22%) 0.0000 -0.0133 0.1039 -0.0329 0.0122 0.0056 -0.5249 0.0273 0.0041 0.0134 0.8018 -0.0608 -0.0649 -0.0118 -0.1246 -0.0144 0.0491 0.0338 0.0478 -0.1450 -0.1177 -0.0626 210. (0.00052) RY*( 4) C 16 s( 65.54%)p 0.47( 30.80%)d 0.06( 3.66%) 0.0000 -0.0023 0.5406 0.6027 -0.0031 0.0145 0.2474 0.2092 0.1449 0.0018 0.0765 0.2982 -0.1689 -0.0017 -0.2191 -0.1021 -0.0089 0.0361 -0.0769 0.0867 -0.1223 -0.0830 211. (0.00035) RY*( 5) C 16 s( 41.89%)p 1.22( 51.12%)d 0.17( 6.99%) 0.0000 0.0039 0.5593 -0.3254 0.0142 0.0221 0.2622 -0.4473 -0.1821 -0.0050 0.0369 -0.2822 0.2293 -0.0026 -0.2051 0.1729 -0.0556 0.1444 -0.0210 0.0205 -0.1647 -0.1453 212. (0.00018) RY*( 6) C 16 s( 0.85%)p81.48( 69.02%)d35.58( 30.14%) 0.0000 0.0024 0.0477 -0.0415 0.0668 -0.0033 -0.0526 -0.4701 -0.1595 0.0174 0.0570 0.3487 -0.0917 -0.0063 0.0344 -0.5399 0.1215 0.3224 -0.1063 0.0753 0.3539 0.2350 213. (0.00013) RY*( 7) C 16 s( 1.72%)p51.26( 88.38%)d 5.74( 9.90%) 0.0000 -0.0015 0.0891 -0.0619 0.0739 -0.0014 0.0171 0.1391 -0.2323 -0.0016 -0.0852 -0.3397 -0.6488 -0.0060 -0.0652 0.1194 0.4980 0.0985 0.0769 0.1282 0.2309 -0.1166 214. (0.00010) RY*( 8) C 16 s( 2.69%)p23.13( 62.19%)d13.07( 35.13%) 0.0000 0.0017 -0.0036 0.1373 -0.0895 0.0109 0.1441 0.0273 0.0778 -0.0076 -0.0677 -0.5196 -0.0150 -0.0050 -0.1680 -0.5393 -0.0134 -0.0927 0.1135 -0.5368 -0.0542 0.1968 215. (0.00010) RY*( 9) C 16 s( 2.63%)p11.86( 31.25%)d25.10( 66.12%) 216. (0.00007) RY*(10) C 16 s( 7.43%)p 6.97( 51.78%)d 5.49( 40.79%) 217. (0.00005) RY*(11) C 16 s( 6.05%)p 7.80( 47.23%)d 7.72( 46.71%) 218. (0.00002) RY*(12) C 16 s( 15.63%)p 1.80( 28.09%)d 3.60( 56.29%) 219. (0.00001) RY*(13) C 16 s( 7.94%)p10.11( 80.33%)d 1.48( 11.73%) 220. (0.00001) RY*(14) C 16 s( 0.41%)p29.40( 12.11%)d99.99( 87.48%) 221. (0.00000) RY*(15) C 16 s( 91.35%)p 0.09( 8.02%)d 0.01( 0.63%) 222. (0.00000) RY*(16) C 16 s( 19.22%)p 3.45( 66.23%)d 0.76( 14.55%) 223. (0.00001) RY*(17) C 16 s( 12.99%)p 1.38( 17.91%)d 5.32( 69.11%) 224. (0.00115) RY*( 1) H 17 s( 96.17%)p 0.04( 3.83%) -0.0051 0.9806 -0.0012 -0.1896 -0.0149 -0.0464 225. (0.00012) RY*( 2) H 17 s( 66.95%)p 0.49( 33.05%) 0.0040 0.0290 0.8177 0.0038 0.0012 0.5748 226. (0.00011) RY*( 3) H 17 s( 8.27%)p11.10( 91.73%) -0.0011 0.0143 0.2872 0.1052 0.8583 -0.4117 227. (0.00005) RY*( 4) H 17 s( 24.64%)p 3.06( 75.36%) 228. (0.00004) RY*( 5) H 17 s( 4.00%)p23.97( 96.00%) 229. (0.00158) RY*( 1) H 18 s( 98.36%)p 0.02( 1.64%) -0.0061 0.9917 -0.0008 -0.0555 0.0758 0.0870 230. (0.00015) RY*( 2) H 18 s( 83.23%)p 0.20( 16.77%) 0.0015 0.0196 0.9121 0.0173 0.1847 -0.3650 231. (0.00009) RY*( 3) H 18 s( 4.69%)p20.32( 95.31%) 232. (0.00005) RY*( 4) H 18 s( 12.92%)p 6.74( 87.08%) 233. (0.00003) RY*( 5) H 18 s( 0.84%)p99.99( 99.16%) 234. (0.00227) RY*( 1) C 19 s( 14.86%)p 5.09( 75.63%)d 0.64( 9.52%) 0.0000 0.0045 0.3791 0.0631 0.0289 -0.0160 0.4278 0.0619 -0.0007 0.0094 0.1185 0.0849 0.0033 0.0168 -0.7378 -0.0428 -0.0375 0.1662 0.0477 -0.2417 -0.0610 -0.0560 235. (0.00196) RY*( 2) C 19 s( 4.24%)p19.04( 80.73%)d 3.55( 15.04%) 0.0000 0.0026 0.1996 0.0483 -0.0144 -0.0203 0.5773 -0.0891 -0.0067 -0.0080 0.4581 0.0159 0.0350 -0.0167 0.4977 -0.0653 0.0438 -0.0323 -0.2728 -0.0053 -0.2422 0.1273 236. (0.00080) RY*( 3) C 19 s( 11.26%)p 6.56( 73.90%)d 1.32( 14.84%) 0.0000 -0.0130 0.3248 -0.0650 -0.0521 -0.0185 0.1815 -0.2067 0.0459 -0.0008 -0.7400 0.0980 0.1772 0.0093 0.2340 0.0047 -0.1322 -0.0770 0.0994 -0.2048 -0.2884 -0.0861 237. (0.00041) RY*( 4) C 19 s( 31.39%)p 2.02( 63.45%)d 0.16( 5.16%) 0.0000 -0.0045 -0.3817 0.4056 -0.0610 0.0111 0.1496 0.1816 -0.3271 0.0079 -0.0953 0.5843 0.0515 -0.0083 -0.0102 -0.3182 0.1318 -0.1635 0.0655 -0.0142 -0.0883 -0.1123 238. (0.00030) RY*( 5) C 19 s( 18.44%)p 3.86( 71.15%)d 0.57( 10.42%) 0.0000 -0.0002 0.4273 0.0205 -0.0370 -0.0176 -0.5648 -0.2371 -0.0399 0.0125 0.2860 0.4665 -0.1288 0.0028 0.0811 0.0009 0.1075 0.0848 -0.0281 -0.2257 -0.1872 -0.1010 239. (0.00022) RY*( 6) C 19 s( 46.66%)p 1.04( 48.73%)d 0.10( 4.61%) 0.0000 0.0019 0.2370 0.6406 -0.0090 -0.0036 -0.1372 -0.0262 -0.2197 -0.0015 0.0749 -0.2569 0.4928 -0.0008 0.0024 0.3164 -0.0701 -0.1339 -0.0030 0.1022 0.0785 -0.1072 240. (0.00014) RY*( 7) C 19 s( 2.54%)p 4.79( 12.15%)d33.65( 85.31%) 0.0000 0.0003 0.1162 0.1073 -0.0184 -0.0032 -0.1106 0.0774 -0.0075 0.0036 0.0014 -0.1116 -0.0429 0.0011 0.0081 -0.2819 -0.0968 -0.4400 0.0413 -0.4646 0.2388 0.6204 241. (0.00009) RY*( 8) C 19 s( 13.19%)p 3.65( 48.11%)d 2.93( 38.70%) 242. (0.00007) RY*( 9) C 19 s( 11.77%)p 4.42( 52.05%)d 3.07( 36.18%) 243. (0.00005) RY*(10) C 19 s( 23.61%)p 2.31( 54.47%)d 0.93( 21.92%) 244. (0.00002) RY*(11) C 19 s( 11.59%)p 3.45( 40.04%)d 4.17( 48.37%) 245. (0.00001) RY*(12) C 19 s( 76.98%)p 0.20( 15.76%)d 0.09( 7.27%) 246. (0.00001) RY*(13) C 19 s( 14.60%)p 4.28( 62.53%)d 1.57( 22.87%) 247. (0.00000) RY*(14) C 19 s( 1.41%)p16.41( 23.12%)d53.56( 75.47%) 248. (0.00000) RY*(15) C 19 s( 12.08%)p 6.82( 82.38%)d 0.46( 5.54%) 249. (0.00000) RY*(16) C 19 s( 4.51%)p19.73( 88.94%)d 1.45( 6.55%) 250. (0.00000) RY*(17) C 19 s( 0.80%)p 9.10( 7.30%)d99.99( 91.89%) 251. (0.00163) RY*( 1) H 20 s( 96.64%)p 0.03( 3.36%) -0.0049 0.9830 0.0007 0.1808 0.0297 -0.0091 252. (0.00010) RY*( 2) H 20 s( 84.71%)p 0.18( 15.29%) 0.0027 -0.0192 0.9202 0.0813 0.0000 -0.3825 253. (0.00011) RY*( 3) H 20 s( 3.03%)p32.05( 96.97%) -0.0020 0.0477 0.1673 -0.0920 -0.9036 0.3804 254. (0.00005) RY*( 4) H 20 s( 12.61%)p 6.93( 87.39%) 255. (0.00004) RY*( 5) H 20 s( 3.05%)p31.78( 96.95%) 256. (0.00190) RY*( 1) H 21 s( 97.71%)p 0.02( 2.29%) -0.0052 0.9885 0.0004 0.1131 -0.0261 -0.0970 257. (0.00013) RY*( 2) H 21 s( 87.50%)p 0.14( 12.50%) 0.0016 0.0056 0.9354 0.1621 -0.1318 0.2853 258. (0.00011) RY*( 3) H 21 s( 3.88%)p24.76( 96.12%) 0.0037 -0.0416 0.1926 0.2487 0.8739 -0.3682 259. (0.00004) RY*( 4) H 21 s( 5.58%)p16.93( 94.42%) 260. (0.00004) RY*( 5) H 21 s( 5.36%)p17.64( 94.64%) 261. (0.00251) RY*( 1) C 22 s( 2.35%)p38.01( 89.47%)d 3.47( 8.18%) 0.0000 0.0080 0.1526 -0.0104 0.0089 0.0157 -0.4456 -0.0014 -0.0088 -0.0168 0.8073 0.0098 0.0038 0.0020 -0.2079 -0.0168 0.0101 0.0004 0.0318 -0.1790 -0.2171 -0.0396 262. (0.00105) RY*( 2) C 22 s( 0.31%)p99.99( 80.64%)d61.63( 19.05%) 0.0000 -0.0001 0.0202 0.0487 0.0176 0.0091 -0.2958 -0.0107 -0.0226 0.0112 -0.3607 -0.0149 -0.0279 0.0202 -0.7622 -0.0453 -0.0592 -0.1878 -0.2533 0.0278 -0.1030 0.2824 263. (0.00028) RY*( 3) C 22 s( 11.85%)p 7.39( 87.65%)d 0.04( 0.49%) 0.0000 0.0081 0.3315 -0.0259 -0.0889 0.0178 0.6992 -0.2144 -0.2101 0.0111 0.2071 -0.1659 -0.1221 -0.0135 -0.3810 0.2214 0.1318 -0.0107 0.0359 -0.0252 -0.0504 -0.0186 264. (0.00012) RY*( 4) C 22 s( 18.23%)p 3.53( 64.29%)d 0.96( 17.48%) 0.0000 -0.0002 0.3225 0.0306 0.2781 0.0138 0.2734 0.4460 0.3383 0.0186 0.0921 0.2018 0.1913 -0.0154 -0.1318 -0.3198 -0.2203 0.2723 -0.2526 -0.0736 0.1773 0.0051 265. (0.00004) RY*( 5) C 22 s( 43.40%)p 0.69( 29.97%)d 0.61( 26.63%) 266. (0.00001) RY*( 6) C 22 s( 9.77%)p 8.94( 87.37%)d 0.29( 2.86%) 267. (0.00001) RY*( 7) C 22 s( 98.02%)p 0.01( 0.86%)d 0.01( 1.12%) 268. (0.00000) RY*( 8) C 22 s( 78.01%)p 0.28( 21.95%)d 0.00( 0.04%) 269. (0.00001) RY*( 9) C 22 s( 2.12%)p46.00( 97.37%)d 0.24( 0.52%) 270. (0.00000) RY*(10) C 22 s( 5.17%)p18.29( 94.61%)d 0.04( 0.22%) 271. (0.00001) RY*(11) C 22 s( 11.49%)p 7.68( 88.28%)d 0.02( 0.22%) 272. (0.00000) RY*(12) C 22 s( 5.82%)p16.15( 94.04%)d 0.02( 0.14%) 273. (0.00000) RY*(13) C 22 s( 5.79%)p 3.74( 21.62%)d12.54( 72.59%) 274. (0.00000) RY*(14) C 22 s( 1.98%)p11.49( 22.72%)d38.08( 75.31%) 275. (0.00001) RY*(15) C 22 s( 0.66%)p 5.25( 3.49%)d99.99( 95.85%) 276. (0.00001) RY*(16) C 22 s( 4.28%)p 2.02( 8.64%)d20.36( 87.08%) 277. (0.00000) RY*(17) C 22 s( 0.73%)p10.26( 7.51%)d99.99( 91.76%) 278. (0.00087) RY*( 1) H 23 s( 91.85%)p 0.09( 8.15%) 0.0042 0.9584 -0.0022 0.0157 0.2519 -0.1333 279. (0.00012) RY*( 2) H 23 s( 73.79%)p 0.36( 26.21%) 0.0023 0.0167 0.8588 -0.4849 0.0561 0.1544 280. (0.00006) RY*( 3) H 23 s( 23.80%)p 3.20( 76.20%) 281. (0.00005) RY*( 4) H 23 s( 1.99%)p49.30( 98.01%) 282. (0.00002) RY*( 5) H 23 s( 8.59%)p10.63( 91.41%) 283. (0.00111) RY*( 1) H 24 s( 95.74%)p 0.04( 4.26%) -0.0041 0.9785 -0.0043 -0.1923 -0.0671 -0.0332 284. (0.00014) RY*( 2) H 24 s( 77.75%)p 0.29( 22.25%) 0.0045 0.0463 0.8805 0.1477 -0.0265 0.4472 285. (0.00007) RY*( 3) H 24 s( 6.20%)p15.14( 93.80%) 286. (0.00005) RY*( 4) H 24 s( 9.18%)p 9.89( 90.82%) 287. (0.00003) RY*( 5) H 24 s( 11.15%)p 7.97( 88.85%) 288. (0.00111) RY*( 1) H 25 s( 95.99%)p 0.04( 4.01%) -0.0040 0.9798 -0.0030 -0.1063 0.0351 0.1659 289. (0.00013) RY*( 2) H 25 s( 76.78%)p 0.30( 23.22%) 0.0045 0.0383 0.8754 -0.1585 -0.3934 -0.2287 290. (0.00007) RY*( 3) H 25 s( 5.63%)p16.77( 94.37%) 291. (0.00004) RY*( 4) H 25 s( 3.04%)p31.87( 96.96%) 292. (0.00004) RY*( 5) H 25 s( 18.58%)p 4.38( 81.42%) 293. (0.00029) RY*( 1)Cl 26 s( 15.26%)p 3.59( 54.84%)d 1.96( 29.90%) 0.0000 0.0000 0.0008 0.3858 0.0590 -0.0181 -0.0002 0.0000 -0.0068 -0.6689 0.1027 0.0025 0.0174 0.0000 0.0000 0.2200 -0.0401 -0.0212 -0.0089 0.0000 -0.0053 -0.1979 0.0085 -0.0149 0.0051 0.3470 -0.1585 0.0545 -0.3024 0.2429 294. (0.00008) RY*( 2)Cl 26 s( 3.56%)p13.24( 47.08%)d13.88( 49.36%) 295. (0.00003) RY*( 3)Cl 26 s( 61.42%)p 0.40( 24.64%)d 0.23( 13.94%) 296. (0.00001) RY*( 4)Cl 26 s( 9.96%)p 0.81( 8.09%)d 8.23( 81.95%) 297. (0.00000) RY*( 5)Cl 26 s( 98.79%)p 0.01( 1.03%)d 0.00( 0.19%) 298. (0.00001) RY*( 6)Cl 26 s( 0.29%)p99.99( 99.70%)d 0.03( 0.01%) 299. (0.00000) RY*( 7)Cl 26 s( 0.10%)p99.99( 99.88%)d 0.27( 0.03%) 300. (0.00000) RY*( 8)Cl 26 s( 0.01%)p99.99( 99.97%)d 1.71( 0.02%) 301. (0.00000) RY*( 9)Cl 26 s( 96.37%)p 0.04( 3.60%)d 0.00( 0.03%) 302. (0.00001) RY*(10)Cl 26 s( 8.66%)p10.51( 91.00%)d 0.04( 0.34%) 303. (0.00000) RY*(11)Cl 26 s( 0.62%)p99.99( 97.34%)d 3.26( 2.03%) 304. (0.00000) RY*(12)Cl 26 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 305. (0.00001) RY*(13)Cl 26 s( 2.03%)p48.22( 97.96%)d 0.00( 0.01%) 306. (0.00001) RY*(14)Cl 26 s( 0.17%)p99.99( 98.99%)d 4.99( 0.84%) 307. (0.00000) RY*(15)Cl 26 s( 0.13%)p99.99( 99.50%)d 2.79( 0.37%) 308. (0.00000) RY*(16)Cl 26 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 309. (0.00000) RY*(17)Cl 26 s( 1.31%)p15.72( 20.58%)d59.68( 78.11%) 310. (0.00000) RY*(18)Cl 26 s( 0.23%)p73.70( 16.93%)d99.99( 82.84%) 311. (0.00001) RY*(19)Cl 26 s( 0.05%)p99.99( 31.05%)d99.99( 68.90%) 312. (0.00000) RY*(20)Cl 26 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 313. (0.00001) RY*(21)Cl 26 s( 1.02%)p 8.12( 8.28%)d89.00( 90.71%) 314. (0.01140) BD*( 1) C 1- C 2 ( 50.68%) 0.7119* C 1 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) 0.0000 0.6020 0.0262 -0.0033 -0.0010 -0.7417 0.0025 0.0082 -0.0036 0.0081 0.0297 -0.0064 0.0005 -0.2896 0.0287 -0.0025 -0.0013 -0.0108 0.0109 -0.0008 0.0255 -0.0145 ( 49.32%) -0.7023* C 2 s( 38.29%)p 1.61( 61.62%)d 0.00( 0.09%) 0.0000 0.6187 0.0120 -0.0016 -0.0001 0.7547 -0.0108 -0.0060 0.0045 -0.1194 0.0297 -0.0036 0.0006 0.1754 0.0237 -0.0059 0.0023 0.0002 0.0184 0.0029 0.0218 -0.0085 315. (0.22476) BD*( 2) C 1- C 2 ( 54.51%) 0.7383* C 1 s( 0.01%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0065 -0.0054 0.0013 -0.0010 0.2849 0.0046 0.0032 0.0008 0.6554 0.0136 0.0087 0.0026 -0.6982 -0.0125 -0.0091 -0.0021 -0.0143 0.0222 -0.0093 -0.0190 -0.0045 ( 45.49%) -0.6745* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0002 -0.0013 0.0027 -0.0001 0.2672 0.0102 0.0048 -0.0006 0.6600 0.0231 0.0098 0.0001 -0.7006 -0.0256 -0.0098 -0.0007 0.0146 -0.0092 0.0040 -0.0009 -0.0190 316. (0.02282) BD*( 1) C 1- N 5 ( 64.82%) 0.8051* C 1 s( 25.00%)p 2.99( 74.81%)d 0.01( 0.19%) 0.0001 -0.4996 -0.0169 -0.0135 -0.0003 -0.1683 0.0402 -0.0044 -0.0007 -0.5792 0.0201 0.0040 -0.0002 -0.6169 0.0397 -0.0004 -0.0004 -0.0003 -0.0040 -0.0395 0.0152 -0.0073 ( 35.18%) -0.5931* N 5 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.06%) 0.0000 -0.5739 0.0033 -0.0013 0.0001 0.0455 0.0252 -0.0032 -0.0010 0.5796 -0.0059 0.0021 0.0016 0.5757 0.0032 -0.0021 0.0013 -0.0052 -0.0080 -0.0202 0.0050 -0.0063 317. (0.06703) BD*( 1) C 1- H 6 ( 32.61%) 0.5711* C 1 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 0.0002 -0.6217 0.0196 0.0040 -0.0005 -0.5805 -0.0199 0.0081 0.0042 0.4810 0.0066 -0.0022 -0.0030 0.2086 0.0017 0.0026 -0.0003 0.0196 0.0056 -0.0056 -0.0067 0.0117 ( 67.39%) -0.8209* H 6 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0156 -0.0009 0.0191 -0.0153 -0.0035 318. (0.02319) BD*( 1) C 2- N 3 ( 64.60%) 0.8037* C 2 s( 26.29%)p 2.80( 73.54%)d 0.01( 0.17%) -0.0001 0.5124 0.0186 0.0048 0.0003 -0.4182 0.0506 -0.0048 -0.0007 0.6161 -0.0302 -0.0052 0.0005 0.4210 -0.0094 -0.0065 0.0002 -0.0203 -0.0114 0.0321 -0.0106 -0.0029 ( 35.40%) -0.5950* N 3 s( 33.26%)p 2.00( 66.68%)d 0.00( 0.05%) -0.0001 0.5767 -0.0037 -0.0013 -0.0001 0.2644 0.0213 0.0038 -0.0005 -0.6047 0.0009 -0.0033 -0.0008 -0.4803 0.0094 -0.0020 -0.0009 -0.0137 -0.0073 0.0163 -0.0039 -0.0035 319. (0.01003) BD*( 1) C 2- H 7 ( 38.34%) 0.6192* C 2 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) -0.0003 0.5943 -0.0171 -0.0012 -0.0002 -0.4253 -0.0133 0.0040 0.0026 -0.4078 0.0049 0.0039 0.0012 -0.5462 -0.0008 0.0048 0.0020 0.0125 0.0177 0.0149 0.0024 0.0042 ( 61.66%) -0.7852* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0007 0.0089 0.0137 0.0161 320. (0.02000) BD*( 1) N 3- C 4 ( 36.92%) 0.6076* N 3 s( 33.60%)p 1.97( 66.32%)d 0.00( 0.08%) 0.0000 -0.5796 -0.0043 0.0024 0.0001 -0.5046 -0.0113 -0.0063 -0.0003 -0.3480 0.0158 -0.0019 -0.0010 -0.5356 0.0111 -0.0045 -0.0011 -0.0104 -0.0210 -0.0126 -0.0095 -0.0013 ( 63.08%) -0.7942* C 4 s( 30.82%)p 2.24( 69.03%)d 0.00( 0.14%) 0.0002 -0.5546 -0.0258 -0.0001 -0.0004 0.6161 -0.0473 0.0053 0.0019 0.2636 0.0093 -0.0074 0.0001 0.4885 -0.0112 -0.0066 0.0021 -0.0147 -0.0269 -0.0199 -0.0094 -0.0029 321. (0.01619) BD*( 1) N 3- C 9 ( 35.29%) 0.5941* N 3 s( 33.06%)p 2.02( 66.91%)d 0.00( 0.03%) -0.0001 0.5750 0.0016 0.0040 0.0002 -0.7769 -0.0086 -0.0057 0.0007 0.2503 0.0048 0.0017 -0.0003 -0.0526 0.0015 -0.0009 0.0000 -0.0091 0.0011 0.0010 0.0108 -0.0081 ( 64.71%) -0.8044* C 9 s( 23.61%)p 3.23( 76.21%)d 0.01( 0.18%) 0.0001 0.4848 0.0323 0.0005 0.0000 0.8273 -0.0427 -0.0044 -0.0027 -0.2690 0.0130 0.0011 0.0006 0.0568 -0.0034 -0.0006 -0.0004 -0.0212 0.0055 -0.0005 0.0303 -0.0211 322. (0.02132) BD*( 1) C 4- N 5 ( 62.21%) 0.7887* C 4 s( 31.91%)p 2.13( 67.96%)d 0.00( 0.13%) 0.0002 -0.5644 -0.0227 -0.0029 -0.0010 -0.7280 0.0411 0.0015 -0.0039 0.3760 -0.0011 -0.0065 0.0023 0.0783 0.0188 -0.0084 0.0009 0.0274 0.0082 -0.0099 -0.0126 0.0159 ( 37.79%) -0.6147* N 5 s( 32.67%)p 2.06( 67.24%)d 0.00( 0.09%) 0.0000 -0.5714 -0.0122 0.0003 0.0001 0.6630 0.0008 -0.0017 0.0020 -0.4522 0.0183 0.0001 -0.0018 -0.1662 0.0174 -0.0025 -0.0008 0.0222 0.0039 -0.0048 -0.0132 0.0145 323. (0.54948) BD*( 2) C 4- N 5 ( 67.69%) 0.8228* C 4 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 -0.0026 -0.0025 -0.0029 -0.0001 0.2687 0.0082 0.0020 0.0003 0.6614 0.0124 0.0088 -0.0012 -0.6986 -0.0137 -0.0085 -0.0004 0.0138 -0.0249 0.0101 0.0254 0.0157 ( 32.31%) -0.5684* N 5 s( 0.02%)p99.99( 99.94%)d 2.29( 0.05%) 0.0000 -0.0133 -0.0002 -0.0046 -0.0003 0.2643 0.0033 0.0039 -0.0011 0.6619 -0.0049 0.0052 -0.0017 -0.7008 0.0050 -0.0098 0.0018 -0.0111 0.0137 -0.0064 -0.0097 0.0025 324. (0.01232) BD*( 1) C 4- H 8 ( 38.66%) 0.6218* C 4 s( 37.30%)p 1.68( 62.63%)d 0.00( 0.08%) 0.0004 -0.6103 0.0220 0.0023 0.0010 0.1122 0.0042 -0.0005 -0.0001 -0.5908 -0.0097 0.0108 0.0020 -0.5140 -0.0070 0.0091 0.0021 0.0053 0.0046 -0.0235 0.0127 -0.0036 ( 61.34%) -0.7832* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0019 -0.0001 -0.0024 0.0187 0.0164 325. (0.03330) BD*( 1) N 5- C 13 ( 33.31%) 0.5772* N 5 s( 34.34%)p 1.91( 65.65%)d 0.00( 0.02%) 0.0001 -0.5859 0.0051 0.0001 -0.0002 -0.6978 -0.0185 0.0100 0.0002 -0.1417 -0.0111 0.0054 0.0003 -0.3858 -0.0071 0.0001 0.0005 -0.0053 -0.0088 -0.0039 -0.0070 0.0023 ( 66.69%) -0.8166* C 13 s( 20.18%)p 3.94( 79.63%)d 0.01( 0.19%) -0.0001 -0.4484 -0.0285 -0.0005 0.0001 0.7745 -0.0392 -0.0019 0.0005 0.1523 -0.0171 0.0026 0.0010 0.4139 -0.0093 -0.0036 -0.0005 -0.0099 -0.0298 -0.0050 -0.0286 0.0074 326. (0.00935) BD*( 1) C 9- H 10 ( 39.13%) 0.6255* C 9 s( 25.57%)p 2.91( 74.30%)d 0.00( 0.13%) 0.0001 -0.5056 0.0066 -0.0010 0.0001 0.1546 -0.0111 0.0013 0.0014 -0.2604 0.0028 -0.0023 -0.0008 0.8069 0.0126 0.0012 0.0002 0.0025 -0.0064 0.0163 0.0034 -0.0304 ( 60.87%) -0.7802* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0002 -0.0034 0.0058 -0.0152 327. (0.00975) BD*( 1) C 9- H 11 ( 39.10%) 0.6253* C 9 s( 25.59%)p 2.90( 74.28%)d 0.00( 0.12%) 0.0001 -0.5059 0.0068 -0.0014 0.0001 0.5217 -0.0059 0.0025 0.0016 0.6543 0.0157 0.0006 -0.0002 -0.2056 -0.0019 -0.0016 -0.0002 -0.0269 0.0094 0.0114 0.0106 0.0139 ( 60.90%) -0.7804* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0001 -0.0104 -0.0122 0.0045 328. (0.00290) BD*( 1) C 9- H 12 ( 39.41%) 0.6278* C 9 s( 25.33%)p 2.94( 74.54%)d 0.01( 0.13%) 0.0001 -0.5033 0.0043 0.0027 -0.0001 0.1180 -0.0139 0.0025 0.0015 -0.6554 -0.0062 0.0003 0.0000 -0.5492 -0.0108 0.0014 0.0007 0.0019 0.0015 -0.0307 0.0173 -0.0056 ( 60.59%) -0.7784* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0003 -0.0060 0.0138 0.0102 329. (0.01544) BD*( 1) C 13- H 14 ( 40.47%) 0.6361* C 13 s( 23.50%)p 3.25( 76.36%)d 0.01( 0.14%) 0.0002 -0.4847 0.0104 -0.0039 -0.0008 0.1994 0.0151 -0.0014 -0.0015 -0.4134 -0.0210 -0.0015 0.0002 -0.7431 0.0044 -0.0015 0.0008 0.0098 0.0183 -0.0254 0.0028 -0.0168 ( 59.53%) -0.7716* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0021 -0.0002 0.0005 0.0088 0.0198 330. (0.02359) BD*( 1) C 13- H 15 ( 35.40%) 0.5950* C 13 s( 25.76%)p 2.88( 74.13%)d 0.00( 0.11%) -0.0001 0.5074 -0.0088 0.0019 -0.0004 0.3425 0.0054 0.0012 0.0001 -0.7668 -0.0187 -0.0023 0.0013 0.1884 -0.0080 0.0055 0.0011 -0.0176 0.0022 -0.0074 -0.0231 -0.0153 ( 64.60%) -0.8038* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0057 0.0005 -0.0128 0.0202 -0.0012 331. (0.01456) BD*( 1) C 13- C 16 ( 48.68%) 0.6977* C 13 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) -0.0001 -0.5534 -0.0063 0.0066 -0.0002 -0.4886 0.0196 0.0015 -0.0027 -0.4642 -0.0041 0.0034 -0.0015 0.4882 0.0127 -0.0049 0.0028 -0.0112 0.0115 0.0151 0.0024 -0.0050 ( 51.32%) -0.7164* C 16 s( 26.64%)p 2.75( 73.29%)d 0.00( 0.07%) -0.0003 -0.5158 -0.0178 0.0038 0.0009 0.5482 0.0095 -0.0072 0.0008 0.4428 -0.0148 -0.0004 0.0005 -0.4855 0.0123 0.0034 -0.0006 -0.0139 0.0164 0.0128 -0.0055 0.0008 332. (0.01295) BD*( 1) C 16- H 17 ( 39.40%) 0.6277* C 16 s( 21.50%)p 3.65( 78.38%)d 0.01( 0.12%) 0.0001 -0.4635 0.0126 -0.0023 0.0003 -0.7457 -0.0021 -0.0081 0.0006 -0.1210 -0.0140 -0.0032 -0.0002 -0.4610 -0.0154 -0.0035 -0.0001 -0.0065 -0.0287 -0.0022 -0.0193 -0.0003 ( 60.60%) -0.7784* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0017 -0.0003 0.0163 0.0005 0.0074 333. (0.01755) BD*( 1) C 16- H 18 ( 37.62%) 0.6133* C 16 s( 23.19%)p 3.31( 76.69%)d 0.01( 0.12%) 0.0000 0.4813 -0.0143 0.0016 0.0002 0.2136 -0.0133 0.0007 -0.0005 -0.4755 0.0005 0.0026 0.0008 -0.7034 -0.0168 -0.0038 0.0001 -0.0065 -0.0104 0.0278 -0.0094 0.0151 ( 62.38%) -0.7898* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0036 0.0004 -0.0076 0.0137 0.0118 334. (0.01512) BD*( 1) C 16- C 19 ( 50.23%) 0.7087* C 16 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0002 0.5358 0.0141 0.0001 0.0009 -0.3090 -0.0033 0.0032 -0.0010 0.7493 -0.0126 -0.0062 0.0012 -0.2344 0.0048 0.0015 -0.0005 -0.0146 0.0035 -0.0096 -0.0117 -0.0119 ( 49.77%) -0.7055* C 19 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0002 0.5332 0.0076 -0.0007 0.0008 0.2951 -0.0029 0.0004 0.0013 -0.7539 0.0023 0.0093 0.0014 0.2440 -0.0004 -0.0047 -0.0015 -0.0125 0.0030 -0.0108 -0.0131 -0.0094 335. (0.01794) BD*( 1) C 19- H 20 ( 40.78%) 0.6386* C 19 s( 21.64%)p 3.61( 78.23%)d 0.01( 0.13%) 0.0000 0.4650 -0.0143 -0.0006 0.0000 -0.7378 -0.0049 0.0003 0.0006 -0.1139 -0.0098 0.0033 0.0012 -0.4741 -0.0041 -0.0036 -0.0008 0.0078 0.0275 0.0048 0.0207 -0.0022 ( 59.22%) -0.7696* H 20 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0026 0.0003 0.0137 0.0010 0.0106 336. (0.01832) BD*( 1) C 19- H 21 ( 40.79%) 0.6387* C 19 s( 21.59%)p 3.63( 78.29%)d 0.01( 0.12%) 0.0000 -0.4644 0.0158 -0.0020 0.0002 0.2381 -0.0020 0.0026 0.0008 -0.4657 0.0031 -0.0041 -0.0008 -0.7136 -0.0110 -0.0048 -0.0013 0.0084 0.0129 -0.0253 0.0062 -0.0172 ( 59.21%) -0.7695* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0031 -0.0003 -0.0040 0.0112 0.0141 337. (0.00638) BD*( 1) C 19- C 22 ( 48.86%) 0.6990* C 19 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.05%) -0.0001 -0.5324 -0.0241 0.0006 0.0006 -0.5565 -0.0067 0.0020 -0.0006 -0.4480 0.0165 0.0008 0.0003 0.4525 -0.0050 -0.0007 0.0006 -0.0123 0.0139 0.0105 -0.0040 0.0018 ( 51.14%) -0.7151* C 22 s( 29.74%)p 2.36( 70.20%)d 0.00( 0.06%) -0.0003 -0.5450 -0.0187 -0.0005 0.0004 0.5603 -0.0155 -0.0041 0.0032 0.4307 0.0023 -0.0052 0.0016 -0.4497 0.0055 0.0047 -0.0023 -0.0149 0.0158 0.0124 -0.0039 0.0019 338. (0.00529) BD*( 1) C 22- H 23 ( 40.12%) 0.6334* C 22 s( 23.37%)p 3.27( 76.50%)d 0.01( 0.13%) 0.0001 -0.4835 0.0028 0.0013 0.0001 0.3250 0.0135 -0.0008 0.0001 -0.7724 -0.0029 -0.0030 0.0017 0.2500 -0.0044 0.0021 -0.0010 0.0211 -0.0064 0.0152 0.0190 0.0141 ( 59.88%) -0.7738* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0005 -0.0001 -0.0048 0.0129 -0.0044 339. (0.00847) BD*( 1) C 22- H 24 ( 39.99%) 0.6324* C 22 s( 23.41%)p 3.27( 76.46%)d 0.01( 0.13%) 0.0000 -0.4838 0.0068 -0.0007 -0.0003 -0.7249 0.0029 -0.0022 0.0008 -0.1529 0.0085 -0.0023 0.0004 -0.4643 -0.0136 0.0010 -0.0004 -0.0086 -0.0279 -0.0049 -0.0201 0.0017 ( 60.01%) -0.7747* H 24 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0003 0.0122 0.0025 0.0068 340. (0.00822) BD*( 1) C 22- H 25 ( 39.74%) 0.6304* C 22 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 -0.4847 0.0070 -0.0001 -0.0002 -0.2303 0.0074 -0.0016 0.0006 0.4388 0.0137 -0.0015 0.0001 0.7196 -0.0013 0.0028 -0.0005 0.0079 0.0132 -0.0264 0.0068 -0.0178 ( 60.26%) -0.7763* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0002 0.0043 -0.0070 -0.0115 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 1. BD ( 1) C 1- C 2 107.1 175.0 109.8 177.5 3.6 75.3 352.9 3.1 2. BD ( 2) C 1- C 2 107.1 175.0 45.7 246.4 89.3 45.4 247.9 89.6 3. BD ( 1) C 1- N 5 44.4 78.9 44.7 76.6 1.6 134.9 263.4 3.3 4. BD ( 1) C 1- H 6 103.1 321.4 105.6 320.6 2.6 -- -- -- 5. BD ( 1) C 2- N 3 57.5 119.8 59.6 122.7 3.2 125.1 295.5 4.4 6. BD ( 1) C 2- H 7 132.9 224.7 132.6 222.6 1.6 -- -- -- 7. BD ( 1) N 3- C 4 51.6 27.9 49.5 32.6 4.2 126.7 204.8 3.0 9. BD ( 1) C 4- N 5 98.2 329.5 96.6 331.7 2.7 79.2 146.8 3.8 10. BD ( 2) C 4- N 5 98.2 329.5 45.7 248.0 89.7 45.4 247.7 90.0 12. BD ( 1) N 5- C13 62.4 11.8 -- -- -- 118.2 190.7 1.1 13. BD ( 1) C 9- H10 158.7 121.8 160.0 119.3 1.6 -- -- -- 14. BD ( 1) C 9- H11 76.1 230.6 76.1 232.2 1.6 -- -- -- 15. BD ( 1) C 9- H12 50.7 100.7 50.2 99.2 1.2 -- -- -- 16. BD ( 1) C13- H14 31.5 115.6 33.3 116.0 1.8 -- -- -- 17. BD ( 1) C13- H15 79.6 294.7 77.8 293.9 1.9 -- -- -- 18. BD ( 1) C13- C16 125.0 40.9 127.0 44.8 3.7 56.0 217.8 2.8 19. BD ( 1) C16- H17 58.2 8.0 58.0 10.4 2.0 -- -- -- 20. BD ( 1) C16- H18 141.9 294.1 144.7 293.0 2.8 -- -- -- 21. BD ( 1) C16- C19 106.4 111.8 106.0 113.0 1.2 -- -- -- 43. LP ( 1) N 3 -- -- 158.9 0.0 -- -- -- -- 45. LP ( 2)Cl26 -- -- 127.7 0.0 -- -- -- -- 46. LP ( 3)Cl26 -- -- 157.6 266.3 -- -- -- -- 47. LP ( 4)Cl26 -- -- 80.7 335.8 -- -- -- -- 315. BD*( 2) C 1- C 2 107.1 175.0 45.7 246.4 89.3 45.4 247.9 89.6 323. BD*( 2) C 4- N 5 98.2 329.5 45.7 248.0 89.7 45.4 247.7 90.0 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) C 1- C 2 82. RY*( 1) N 3 0.91 2.56 0.043 1. BD ( 1) C 1- C 2 116. RY*( 1) N 5 0.73 1.85 0.033 1. BD ( 1) C 1- C 2 117. RY*( 2) N 5 1.06 2.23 0.043 1. BD ( 1) C 1- C 2 317. BD*( 1) C 1- H 6 1.80 1.19 0.042 1. BD ( 1) C 1- C 2 318. BD*( 1) C 2- N 3 0.70 1.13 0.025 1. BD ( 1) C 1- C 2 319. BD*( 1) C 2- H 7 1.55 1.14 0.038 1. BD ( 1) C 1- C 2 321. BD*( 1) N 3- C 9 5.08 1.02 0.064 1. BD ( 1) C 1- C 2 325. BD*( 1) N 5- C13 4.76 1.04 0.063 2. BD ( 2) C 1- C 2 323. BD*( 2) C 4- N 5 16.48 0.21 0.058 3. BD ( 1) C 1- N 5 67. RY*( 3) C 2 0.87 1.89 0.036 3. BD ( 1) C 1- N 5 68. RY*( 4) C 2 0.66 3.11 0.041 3. BD ( 1) C 1- N 5 102. RY*( 4) C 4 1.09 1.93 0.041 3. BD ( 1) C 1- N 5 180. RY*( 1) C13 1.31 1.73 0.043 3. BD ( 1) C 1- N 5 314. BD*( 1) C 1- C 2 0.55 1.38 0.025 3. BD ( 1) C 1- N 5 317. BD*( 1) C 1- H 6 0.51 1.26 0.023 3. BD ( 1) C 1- N 5 318. BD*( 1) C 2- N 3 1.13 1.20 0.033 3. BD ( 1) C 1- N 5 319. BD*( 1) C 2- H 7 3.25 1.21 0.056 3. BD ( 1) C 1- N 5 320. BD*( 1) N 3- C 4 1.31 1.24 0.036 3. BD ( 1) C 1- N 5 322. BD*( 1) C 4- N 5 1.90 1.26 0.044 3. BD ( 1) C 1- N 5 324. BD*( 1) C 4- H 8 3.31 1.17 0.056 3. BD ( 1) C 1- N 5 325. BD*( 1) N 5- C13 1.25 1.11 0.033 4. BD ( 1) C 1- H 6 59. RY*(12) C 1 0.56 4.78 0.046 4. BD ( 1) C 1- H 6 64. RY*(17) C 1 0.63 12.18 0.079 4. BD ( 1) C 1- H 6 65. RY*( 1) C 2 1.56 2.05 0.051 4. BD ( 1) C 1- H 6 68. RY*( 4) C 2 1.13 2.83 0.051 4. BD ( 1) C 1- H 6 70. RY*( 6) C 2 1.00 3.69 0.055 4. BD ( 1) C 1- H 6 116. RY*( 1) N 5 0.58 1.64 0.028 4. BD ( 1) C 1- H 6 117. RY*( 2) N 5 0.74 2.01 0.035 4. BD ( 1) C 1- H 6 314. BD*( 1) C 1- C 2 2.33 1.10 0.045 4. BD ( 1) C 1- H 6 318. BD*( 1) C 2- N 3 1.71 0.92 0.035 4. BD ( 1) C 1- H 6 322. BD*( 1) C 4- N 5 3.83 0.98 0.055 5. BD ( 1) C 2- N 3 49. RY*( 2) C 1 0.95 1.84 0.038 5. BD ( 1) C 2- N 3 99. RY*( 1) C 4 0.53 2.00 0.029 5. BD ( 1) C 2- N 3 102. RY*( 4) C 4 1.14 1.95 0.042 5. BD ( 1) C 2- N 3 148. RY*( 1) C 9 0.83 1.48 0.031 5. BD ( 1) C 2- N 3 314. BD*( 1) C 1- C 2 0.78 1.40 0.029 5. BD ( 1) C 2- N 3 316. BD*( 1) C 1- N 5 1.07 1.25 0.033 5. BD ( 1) C 2- N 3 317. BD*( 1) C 1- H 6 2.59 1.28 0.052 5. BD ( 1) C 2- N 3 320. BD*( 1) N 3- C 4 2.02 1.26 0.045 5. BD ( 1) C 2- N 3 321. BD*( 1) N 3- C 9 1.12 1.11 0.031 5. BD ( 1) C 2- N 3 322. BD*( 1) C 4- N 5 1.14 1.28 0.034 5. BD ( 1) C 2- N 3 324. BD*( 1) C 4- H 8 3.05 1.19 0.054 6. BD ( 1) C 2- H 7 48. RY*( 1) C 1 0.96 1.90 0.038 6. BD ( 1) C 2- H 7 49. RY*( 2) C 1 0.64 1.59 0.028 6. BD ( 1) C 2- H 7 82. RY*( 1) N 3 0.81 2.40 0.039 6. BD ( 1) C 2- H 7 314. BD*( 1) C 1- C 2 1.89 1.15 0.042 6. BD ( 1) C 2- H 7 316. BD*( 1) C 1- N 5 1.51 1.00 0.035 6. BD ( 1) C 2- H 7 320. BD*( 1) N 3- C 4 3.01 1.01 0.049 7. BD ( 1) N 3- C 4 65. RY*( 1) C 2 1.58 2.40 0.055 7. BD ( 1) N 3- C 4 118. RY*( 3) N 5 0.85 2.05 0.037 7. BD ( 1) N 3- C 4 148. RY*( 1) C 9 0.69 1.53 0.029 7. BD ( 1) N 3- C 4 318. BD*( 1) C 2- N 3 1.90 1.28 0.044 7. BD ( 1) N 3- C 4 319. BD*( 1) C 2- H 7 1.97 1.29 0.045 7. BD ( 1) N 3- C 4 321. BD*( 1) N 3- C 9 1.32 1.16 0.035 7. BD ( 1) N 3- C 4 322. BD*( 1) C 4- N 5 0.64 1.34 0.026 7. BD ( 1) N 3- C 4 324. BD*( 1) C 4- H 8 0.54 1.24 0.023 7. BD ( 1) N 3- C 4 325. BD*( 1) N 5- C13 3.71 1.18 0.059 8. BD ( 1) N 3- C 9 65. RY*( 1) C 2 1.05 2.33 0.044 8. BD ( 1) N 3- C 9 99. RY*( 1) C 4 0.98 1.98 0.039 8. BD ( 1) N 3- C 9 314. BD*( 1) C 1- C 2 0.71 1.38 0.028 8. BD ( 1) N 3- C 9 318. BD*( 1) C 2- N 3 1.14 1.20 0.033 8. BD ( 1) N 3- C 9 320. BD*( 1) N 3- C 4 1.34 1.24 0.036 8. BD ( 1) N 3- C 9 322. BD*( 1) C 4- N 5 1.00 1.26 0.032 9. BD ( 1) C 4- N 5 48. RY*( 1) C 1 1.81 2.20 0.057 9. BD ( 1) C 4- N 5 84. RY*( 3) N 3 1.07 2.21 0.043 9. BD ( 1) C 4- N 5 180. RY*( 1) C13 1.23 1.80 0.042 9. BD ( 1) C 4- N 5 316. BD*( 1) C 1- N 5 1.61 1.30 0.041 9. BD ( 1) C 4- N 5 317. BD*( 1) C 1- H 6 1.73 1.33 0.043 9. BD ( 1) C 4- N 5 320. BD*( 1) N 3- C 4 0.66 1.31 0.026 9. BD ( 1) C 4- N 5 321. BD*( 1) N 3- C 9 4.19 1.16 0.062 9. BD ( 1) C 4- N 5 324. BD*( 1) C 4- H 8 0.70 1.24 0.026 9. BD ( 1) C 4- N 5 325. BD*( 1) N 5- C13 1.45 1.18 0.037 10. BD ( 2) C 4- N 5 50. RY*( 3) C 1 1.79 0.95 0.038 10. BD ( 2) C 4- N 5 181. RY*( 2) C13 0.73 1.10 0.026 10. BD ( 2) C 4- N 5 315. BD*( 2) C 1- C 2 16.83 0.39 0.075 10. BD ( 2) C 4- N 5 330. BD*( 1) C13- H15 1.23 0.82 0.029 10. BD ( 2) C 4- N 5 331. BD*( 1) C13- C16 2.62 0.79 0.041 11. BD ( 1) C 4- H 8 82. RY*( 1) N 3 0.78 2.44 0.039 11. BD ( 1) C 4- H 8 117. RY*( 2) N 5 0.53 2.10 0.030 11. BD ( 1) C 4- H 8 316. BD*( 1) C 1- N 5 3.17 1.04 0.051 11. BD ( 1) C 4- H 8 318. BD*( 1) C 2- N 3 2.91 1.01 0.048 11. BD ( 1) C 4- H 8 322. BD*( 1) C 4- N 5 0.77 1.07 0.026 12. BD ( 1) N 5- C13 48. RY*( 1) C 1 0.66 2.08 0.033 12. BD ( 1) N 5- C13 49. RY*( 2) C 1 0.81 1.77 0.034 12. BD ( 1) N 5- C13 99. RY*( 1) C 4 1.02 1.93 0.040 12. BD ( 1) N 5- C13 208. RY*( 2) C16 0.50 1.57 0.025 12. BD ( 1) N 5- C13 314. BD*( 1) C 1- C 2 0.81 1.33 0.029 12. BD ( 1) N 5- C13 316. BD*( 1) C 1- N 5 1.22 1.18 0.034 12. BD ( 1) N 5- C13 320. BD*( 1) N 3- C 4 1.22 1.19 0.034 12. BD ( 1) N 5- C13 322. BD*( 1) C 4- N 5 1.40 1.21 0.037 12. BD ( 1) N 5- C13 332. BD*( 1) C16- H17 0.85 1.17 0.028 13. BD ( 1) C 9- H10 83. RY*( 2) N 3 0.55 1.29 0.024 13. BD ( 1) C 9- H10 320. BD*( 1) N 3- C 4 2.22 1.00 0.042 14. BD ( 1) C 9- H11 83. RY*( 2) N 3 0.78 1.29 0.028 14. BD ( 1) C 9- H11 320. BD*( 1) N 3- C 4 1.98 1.00 0.040 15. BD ( 1) C 9- H12 318. BD*( 1) C 2- N 3 4.35 0.96 0.058 16. BD ( 1) C13- H14 316. BD*( 1) C 1- N 5 4.28 0.93 0.056 16. BD ( 1) C13- H14 333. BD*( 1) C16- H18 2.11 0.96 0.040 17. BD ( 1) C13- H15 322. BD*( 1) C 4- N 5 3.49 0.94 0.051 17. BD ( 1) C13- H15 323. BD*( 2) C 4- N 5 1.54 0.41 0.026 17. BD ( 1) C13- H15 331. BD*( 1) C13- C16 0.60 0.89 0.021 17. BD ( 1) C13- H15 334. BD*( 1) C16- C19 3.10 0.90 0.047 18. BD ( 1) C13- C16 116. RY*( 1) N 5 0.79 1.71 0.033 18. BD ( 1) C13- C16 234. RY*( 1) C19 0.65 1.49 0.028 18. BD ( 1) C13- C16 316. BD*( 1) C 1- N 5 0.54 1.02 0.021 18. BD ( 1) C13- C16 322. BD*( 1) C 4- N 5 1.07 1.05 0.030 18. BD ( 1) C13- C16 323. BD*( 2) C 4- N 5 1.99 0.52 0.033 18. BD ( 1) C13- C16 330. BD*( 1) C13- H15 0.77 1.04 0.025 18. BD ( 1) C13- C16 334. BD*( 1) C16- C19 0.53 1.01 0.021 18. BD ( 1) C13- C16 337. BD*( 1) C19- C22 1.90 1.00 0.039 19. BD ( 1) C16- H17 325. BD*( 1) N 5- C13 5.25 0.76 0.056 19. BD ( 1) C16- H17 335. BD*( 1) C19- H20 2.95 0.87 0.045 20. BD ( 1) C16- H18 329. BD*( 1) C13- H14 3.20 0.85 0.047 20. BD ( 1) C16- H18 336. BD*( 1) C19- H21 2.81 0.87 0.044 21. BD ( 1) C16- C19 180. RY*( 1) C13 1.38 1.51 0.041 21. BD ( 1) C16- C19 261. RY*( 1) C22 1.18 1.32 0.035 21. BD ( 1) C16- C19 330. BD*( 1) C13- H15 1.20 1.02 0.031 21. BD ( 1) C16- C19 337. BD*( 1) C19- C22 0.73 0.99 0.024 21. BD ( 1) C16- C19 338. BD*( 1) C22- H23 1.43 1.01 0.034 22. BD ( 1) C19- H20 332. BD*( 1) C16- H17 2.80 0.89 0.045 22. BD ( 1) C19- H20 339. BD*( 1) C22- H24 2.73 0.90 0.044 23. BD ( 1) C19- H21 208. RY*( 2) C16 0.53 1.29 0.023 23. BD ( 1) C19- H21 333. BD*( 1) C16- H18 2.75 0.92 0.045 23. BD ( 1) C19- H21 340. BD*( 1) C22- H25 2.67 0.90 0.044 24. BD ( 1) C19- C22 207. RY*( 1) C16 1.15 1.50 0.037 24. BD ( 1) C19- C22 331. BD*( 1) C13- C16 2.31 0.99 0.043 24. BD ( 1) C19- C22 334. BD*( 1) C16- C19 0.82 1.00 0.026 25. BD ( 1) C22- H23 334. BD*( 1) C16- C19 2.76 0.89 0.044 26. BD ( 1) C22- H24 335. BD*( 1) C19- H20 2.75 0.88 0.044 27. BD ( 1) C22- H25 336. BD*( 1) C19- H21 2.84 0.88 0.045 28. CR ( 1) C 1 65. RY*( 1) C 2 0.94 11.59 0.093 28. CR ( 1) C 1 133. RY*( 1) H 6 1.19 11.60 0.105 28. CR ( 1) C 1 314. BD*( 1) C 1- C 2 0.57 10.65 0.070 28. CR ( 1) C 1 319. BD*( 1) C 2- H 7 0.80 10.48 0.082 28. CR ( 1) C 1 322. BD*( 1) C 4- N 5 0.86 10.53 0.085 28. CR ( 1) C 1 325. BD*( 1) N 5- C13 1.19 10.37 0.100 29. CR ( 1) C 2 48. RY*( 1) C 1 1.97 11.42 0.134 29. CR ( 1) C 2 314. BD*( 1) C 1- C 2 0.71 10.67 0.078 29. CR ( 1) C 2 317. BD*( 1) C 1- H 6 0.89 10.54 0.088 29. CR ( 1) C 2 320. BD*( 1) N 3- C 4 0.78 10.53 0.081 29. CR ( 1) C 2 321. BD*( 1) N 3- C 9 1.35 10.37 0.106 30. CR ( 1) N 3 67. RY*( 3) C 2 1.88 15.33 0.152 30. CR ( 1) N 3 102. RY*( 4) C 4 1.75 15.37 0.147 30. CR ( 1) N 3 150. RY*( 3) C 9 1.36 15.31 0.129 31. CR ( 1) C 4 143. RY*( 1) H 8 0.62 11.45 0.076 31. CR ( 1) C 4 316. BD*( 1) C 1- N 5 0.92 10.57 0.089 31. CR ( 1) C 4 318. BD*( 1) C 2- N 3 0.91 10.54 0.088 31. CR ( 1) C 4 321. BD*( 1) N 3- C 9 1.49 10.43 0.112 31. CR ( 1) C 4 325. BD*( 1) N 5- C13 1.37 10.45 0.108 32. CR ( 1) N 5 49. RY*( 2) C 1 1.22 15.24 0.122 32. CR ( 1) N 5 99. RY*( 1) C 4 0.64 15.40 0.089 32. CR ( 1) N 5 102. RY*( 4) C 4 0.99 15.35 0.110 32. CR ( 1) N 5 182. RY*( 3) C13 1.38 15.31 0.130 33. CR ( 1) C 9 318. BD*( 1) C 2- N 3 0.83 10.51 0.084 33. CR ( 1) C 9 320. BD*( 1) N 3- C 4 0.84 10.55 0.084 34. CR ( 1) C13 202. RY*( 1) H15 0.78 11.20 0.083 34. CR ( 1) C13 316. BD*( 1) C 1- N 5 0.81 10.49 0.083 34. CR ( 1) C13 322. BD*( 1) C 4- N 5 0.84 10.52 0.084 35. CR ( 1) C16 183. RY*( 4) C13 0.56 11.16 0.071 35. CR ( 1) C16 238. RY*( 5) C19 0.55 11.20 0.070 36. CR ( 1) C19 209. RY*( 3) C16 0.92 10.76 0.089 36. CR ( 1) C19 263. RY*( 3) C22 0.91 11.55 0.092 43. LP ( 1) N 3 66. RY*( 2) C 2 3.22 0.99 0.058 43. LP ( 1) N 3 100. RY*( 2) C 4 0.67 1.01 0.027 43. LP ( 1) N 3 101. RY*( 3) C 4 2.44 1.67 0.065 43. LP ( 1) N 3 149. RY*( 2) C 9 1.53 1.14 0.043 43. LP ( 1) N 3 315. BD*( 2) C 1- C 2 24.41 0.31 0.084 43. LP ( 1) N 3 323. BD*( 2) C 4- N 5 70.38 0.23 0.115 43. LP ( 1) N 3 326. BD*( 1) C 9- H10 3.92 0.66 0.052 43. LP ( 1) N 3 327. BD*( 1) C 9- H11 4.24 0.66 0.054 from unit 1 to unit 2 1. BD ( 1) C 1- C 2 301. RY*( 9)Cl26 0.09 12.39 0.031 4. BD ( 1) C 1- H 6 293. RY*( 1)Cl26 0.19 1.42 0.015 from unit 2 to unit 1 38. CR ( 1)Cl26 317. BD*( 1) C 1- H 6 0.08 101.14 0.083 39. CR ( 2)Cl26 133. RY*( 1) H 6 0.05 11.33 0.021 39. CR ( 2)Cl26 317. BD*( 1) C 1- H 6 0.62 10.25 0.073 44. LP ( 1)Cl26 133. RY*( 1) H 6 0.06 2.18 0.010 44. LP ( 1)Cl26 317. BD*( 1) C 1- H 6 1.69 1.10 0.039 44. LP ( 1)Cl26 330. BD*( 1) C13- H15 0.30 1.09 0.016 45. LP ( 2)Cl26 50. RY*( 3) C 1 0.05 0.73 0.005 45. LP ( 2)Cl26 315. BD*( 2) C 1- C 2 0.32 0.17 0.007 45. LP ( 2)Cl26 329. BD*( 1) C13- H14 0.10 0.55 0.007 45. LP ( 2)Cl26 333. BD*( 1) C16- H18 0.66 0.60 0.018 45. LP ( 2)Cl26 334. BD*( 1) C16- C19 0.15 0.57 0.008 46. LP ( 3)Cl26 180. RY*( 1) C13 0.07 1.08 0.008 46. LP ( 3)Cl26 315. BD*( 2) C 1- C 2 0.10 0.16 0.004 46. LP ( 3)Cl26 316. BD*( 1) C 1- N 5 0.08 0.58 0.006 46. LP ( 3)Cl26 317. BD*( 1) C 1- H 6 0.36 0.60 0.013 46. LP ( 3)Cl26 329. BD*( 1) C13- H14 0.28 0.54 0.011 46. LP ( 3)Cl26 330. BD*( 1) C13- H15 2.90 0.59 0.037 47. LP ( 4)Cl26 49. RY*( 2) C 1 0.15 1.24 0.012 47. LP ( 4)Cl26 61. RY*(14) C 1 0.06 2.41 0.011 47. LP ( 4)Cl26 133. RY*( 1) H 6 0.09 1.76 0.012 47. LP ( 4)Cl26 134. RY*( 2) H 6 0.29 1.78 0.021 47. LP ( 4)Cl26 136. RY*( 4) H 6 0.11 1.85 0.013 47. LP ( 4)Cl26 314. BD*( 1) C 1- C 2 0.29 0.80 0.014 47. LP ( 4)Cl26 315. BD*( 2) C 1- C 2 0.07 0.23 0.004 47. LP ( 4)Cl26 317. BD*( 1) C 1- H 6 18.40 0.67 0.100 47. LP ( 4)Cl26 329. BD*( 1) C13- H14 0.26 0.61 0.012 47. LP ( 4)Cl26 330. BD*( 1) C13- H15 0.64 0.66 0.019 47. LP ( 4)Cl26 333. BD*( 1) C16- H18 0.18 0.67 0.010 within unit 2 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H15N2) 1. BD ( 1) C 1- C 2 1.97686 -0.76705 321(v),325(v),317(g),319(g) 117(v),82(v),116(v),318(g) 301(r) 2. BD ( 2) C 1- C 2 1.80838 -0.31509 323(v) 3. BD ( 1) C 1- N 5 1.97877 -0.83461 324(v),319(v),322(g),180(v) 320(v),325(g),318(v),102(v) 67(v),68(v),314(g),317(g) 4. BD ( 1) C 1- H 6 1.97813 -0.55314 322(v),314(g),318(v),65(v) 68(v),70(v),117(v),64(g) 116(v),59(g),293(r) 5. BD ( 1) C 2- N 3 1.98218 -0.85450 324(v),317(v),320(g),102(v) 322(v),321(g),316(v),49(v) 148(v),314(g),99(v) 6. BD ( 1) C 2- H 7 1.98487 -0.60344 320(v),314(g),316(v),48(v) 82(v),49(v) 7. BD ( 1) N 3- C 4 1.98479 -0.90811 325(v),319(v),318(g),65(v) 321(g),118(v),148(v),322(g) 324(g) 8. BD ( 1) N 3- C 9 1.99136 -0.83205 320(g),318(g),65(v),322(v) 99(v),314(v) 9. BD ( 1) C 4- N 5 1.98458 -0.90412 321(v),48(v),317(v),316(g) 325(g),180(v),84(v),324(g) 320(g) 10. BD ( 2) C 4- N 5 1.90301 -0.40998 315(v),331(v),50(v),330(v) 181(v) 11. BD ( 1) C 4- H 8 1.98483 -0.64152 316(v),318(v),82(v),322(g) 117(v) 12. BD ( 1) N 5- C 13 1.98631 -0.78066 322(g),316(g),320(v),99(v) 332(v),314(v),49(v),48(v) 208(v) 13. BD ( 1) C 9- H 10 1.98715 -0.58963 320(v),83(v) 14. BD ( 1) C 9- H 11 1.98693 -0.58923 320(v),83(v) 15. BD ( 1) C 9- H 12 1.99032 -0.59523 318(v) 16. BD ( 1) C 13- H 14 1.98096 -0.53680 316(v),333(v) 17. BD ( 1) C 13- H 15 1.97449 -0.51410 322(v),334(v),323(v),331(g) 18. BD ( 1) C 13- C 16 1.97473 -0.62538 323(v),337(v),322(v),116(v) 330(g),234(v),316(v),334(g) 19. BD ( 1) C 16- H 17 1.96871 -0.48903 325(v),335(v) 20. BD ( 1) C 16- H 18 1.97544 -0.48539 329(v),336(v) 21. BD ( 1) C 16- C 19 1.98490 -0.61222 338(v),180(v),330(v),261(v) 337(g) 22. BD ( 1) C 19- H 20 1.97881 -0.50074 332(v),339(v) 23. BD ( 1) C 19- H 21 1.98027 -0.49951 333(v),340(v),208(v) 24. BD ( 1) C 19- C 22 1.98789 -0.61228 331(v),207(v),334(g) 25. BD ( 1) C 22- H 23 1.98962 -0.50119 334(v) 26. BD ( 1) C 22- H 24 1.98915 -0.49956 335(v) 27. BD ( 1) C 22- H 25 1.98886 -0.49854 336(v) 28. CR ( 1) C 1 1.99915 -10.09908 325(v),133(v),65(v),322(v) 319(v),314(g) 29. CR ( 1) C 2 1.99917 -10.11920 48(v),321(v),317(v),320(v) 314(g) 30. CR ( 1) N 3 1.99929 -14.27658 67(v),102(v),150(v) 31. CR ( 1) C 4 1.99920 -10.17396 321(v),325(v),316(v),318(v) 143(v) 32. CR ( 1) N 5 1.99929 -14.25493 182(v),49(v),102(v),99(v) 33. CR ( 1) C 9 1.99933 -10.14272 320(v),318(v) 34. CR ( 1) C 13 1.99922 -10.09263 322(v),316(v),202(v) 35. CR ( 1) C 16 1.99925 -10.03331 183(v),238(v) 36. CR ( 1) C 19 1.99931 -10.04229 209(v),263(v) 37. CR ( 1) C 22 1.99937 -10.02608 43. LP ( 1) N 3 1.51714 -0.33204 323(v),315(v),327(v),326(v) 66(v),101(v),149(v),100(v) 48. RY*( 1) C 1 0.00488 1.29760 49. RY*( 2) C 1 0.00365 0.98759 50. RY*( 3) C 1 0.00227 0.54271 51. RY*( 4) C 1 0.00133 0.95628 52. RY*( 5) C 1 0.00061 1.50104 53. RY*( 6) C 1 0.00022 3.63108 54. RY*( 7) C 1 0.00013 1.15834 55. RY*( 8) C 1 0.00012 1.04833 56. RY*( 9) C 1 0.00010 1.70375 57. RY*(10) C 1 0.00010 2.83553 58. RY*(11) C 1 0.00007 2.33073 59. RY*(12) C 1 0.00006 4.22372 60. RY*(13) C 1 0.00003 1.96096 61. RY*(14) C 1 0.00004 2.16161 62. RY*(15) C 1 0.00001 2.19259 63. RY*(16) C 1 0.00000 2.74617 64. RY*(17) C 1 0.00001 11.63002 65. RY*( 1) C 2 0.00412 1.49526 66. RY*( 2) C 2 0.00225 0.66047 67. RY*( 3) C 2 0.00139 1.05694 68. RY*( 4) C 2 0.00059 2.27706 69. RY*( 5) C 2 0.00044 1.38384 70. RY*( 6) C 2 0.00026 3.13663 71. RY*( 7) C 2 0.00015 1.80366 72. RY*( 8) C 2 0.00009 2.98241 73. RY*( 9) C 2 0.00008 3.47134 74. RY*(10) C 2 0.00006 1.10434 75. RY*(11) C 2 0.00004 1.42370 76. RY*(12) C 2 0.00004 1.59347 77. RY*(13) C 2 0.00001 1.99606 78. RY*(14) C 2 0.00000 21.15121 79. RY*(15) C 2 0.00001 2.18707 80. RY*(16) C 2 0.00001 1.73982 81. RY*(17) C 2 0.00001 1.77397 82. RY*( 1) N 3 0.00246 1.79696 83. RY*( 2) N 3 0.00226 0.70287 84. RY*( 3) N 3 0.00150 1.30605 85. RY*( 4) N 3 0.00081 1.43798 86. RY*( 5) N 3 0.00066 1.85426 87. RY*( 6) N 3 0.00041 1.60139 88. RY*( 7) N 3 0.00034 1.86518 89. RY*( 8) N 3 0.00017 1.20391 90. RY*( 9) N 3 0.00012 1.78325 91. RY*(10) N 3 0.00007 1.90338 92. RY*(11) N 3 0.00005 1.87562 93. RY*(12) N 3 0.00003 1.22359 94. RY*(13) N 3 0.00001 2.68957 95. RY*(14) N 3 0.00001 3.90696 96. RY*(15) N 3 0.00000 3.76860 97. RY*(16) N 3 0.00000 35.08599 98. RY*(17) N 3 0.00000 3.69302 99. RY*( 1) C 4 0.00469 1.14981 100. RY*( 2) C 4 0.00417 0.67701 101. RY*( 3) C 4 0.00224 1.34245 102. RY*( 4) C 4 0.00203 1.09841 103. RY*( 5) C 4 0.00145 0.71938 104. RY*( 6) C 4 0.00037 1.70093 105. RY*( 7) C 4 0.00025 2.49968 106. RY*( 8) C 4 0.00017 2.26473 107. RY*( 9) C 4 0.00015 1.88931 108. RY*(10) C 4 0.00011 1.30608 109. RY*(11) C 4 0.00010 2.61103 110. RY*(12) C 4 0.00006 1.04015 111. RY*(13) C 4 0.00005 1.63701 112. RY*(14) C 4 0.00003 1.24587 113. RY*(15) C 4 0.00001 1.93265 114. RY*(16) C 4 0.00000 19.03305 115. RY*(17) C 4 0.00000 3.57816 116. RY*( 1) N 5 0.00412 1.08567 117. RY*( 2) N 5 0.00327 1.45969 118. RY*( 3) N 5 0.00150 1.14309 119. RY*( 4) N 5 0.00121 1.34313 120. RY*( 5) N 5 0.00077 1.62671 121. RY*( 6) N 5 0.00067 1.19110 122. RY*( 7) N 5 0.00046 1.11949 123. RY*( 8) N 5 0.00035 1.89650 124. RY*( 9) N 5 0.00025 1.34405 125. RY*(10) N 5 0.00024 2.04509 126. RY*(11) N 5 0.00020 1.81321 127. RY*(12) N 5 0.00007 1.93958 128. RY*(13) N 5 0.00004 2.74184 129. RY*(14) N 5 0.00001 4.58124 130. RY*(15) N 5 0.00000 34.70379 131. RY*(16) N 5 0.00001 4.02521 132. RY*(17) N 5 0.00000 3.96704 133. RY*( 1) H 6 0.00321 1.50463 134. RY*( 2) H 6 0.00024 1.52534 135. RY*( 3) H 6 0.00016 2.47721 136. RY*( 4) H 6 0.00012 1.59868 137. RY*( 5) H 6 0.00006 2.18009 138. RY*( 1) H 7 0.00037 0.71242 139. RY*( 2) H 7 0.00032 2.37530 140. RY*( 3) H 7 0.00022 1.58335 141. RY*( 4) H 7 0.00004 2.31161 142. RY*( 5) H 7 0.00003 1.83560 143. RY*( 1) H 8 0.00061 1.27761 144. RY*( 2) H 8 0.00027 1.56376 145. RY*( 3) H 8 0.00010 1.72419 146. RY*( 4) H 8 0.00005 1.90042 147. RY*( 5) H 8 0.00003 2.44960 148. RY*( 1) C 9 0.00262 0.62545 149. RY*( 2) C 9 0.00139 0.80411 150. RY*( 3) C 9 0.00063 1.03292 151. RY*( 4) C 9 0.00018 1.34795 152. RY*( 5) C 9 0.00012 2.82153 153. RY*( 6) C 9 0.00006 1.02214 154. RY*( 7) C 9 0.00004 2.26572 155. RY*( 8) C 9 0.00004 1.28904 156. RY*( 9) C 9 0.00002 0.89220 157. RY*(10) C 9 0.00000 21.95312 158. RY*(11) C 9 0.00000 1.00528 159. RY*(12) C 9 0.00000 3.11369 160. RY*(13) C 9 0.00001 0.46020 161. RY*(14) C 9 0.00000 1.09864 162. RY*(15) C 9 0.00000 1.80744 163. RY*(16) C 9 0.00000 1.65929 164. RY*(17) C 9 0.00000 2.37608 165. RY*( 1) H 10 0.00060 0.55472 166. RY*( 2) H 10 0.00013 2.23501 167. RY*( 3) H 10 0.00008 1.91406 168. RY*( 4) H 10 0.00006 2.09862 169. RY*( 5) H 10 0.00005 1.85624 170. RY*( 1) H 11 0.00061 0.54808 171. RY*( 2) H 11 0.00013 2.23116 172. RY*( 3) H 11 0.00008 1.97296 173. RY*( 4) H 11 0.00005 2.07777 174. RY*( 5) H 11 0.00005 1.83927 175. RY*( 1) H 12 0.00046 0.67040 176. RY*( 2) H 12 0.00012 2.25729 177. RY*( 3) H 12 0.00008 1.69744 178. RY*( 4) H 12 0.00005 1.70356 179. RY*( 5) H 12 0.00003 2.26665 180. RY*( 1) C 13 0.00661 0.89854 181. RY*( 2) C 13 0.00199 0.69282 182. RY*( 3) C 13 0.00128 1.05289 183. RY*( 4) C 13 0.00072 1.12794 184. RY*( 5) C 13 0.00048 1.52612 185. RY*( 6) C 13 0.00028 3.57420 186. RY*( 7) C 13 0.00023 1.64163 187. RY*( 8) C 13 0.00015 1.99666 188. RY*( 9) C 13 0.00010 2.45409 189. RY*(10) C 13 0.00008 2.03981 190. RY*(11) C 13 0.00006 2.57264 191. RY*(12) C 13 0.00004 1.96721 192. RY*(13) C 13 0.00002 4.88745 193. RY*(14) C 13 0.00000 2.61470 194. RY*(15) C 13 0.00001 11.75293 195. RY*(16) C 13 0.00001 1.68486 196. RY*(17) C 13 0.00001 1.77398 197. RY*( 1) H 14 0.00122 0.76503 198. RY*( 2) H 14 0.00011 2.28794 199. RY*( 3) H 14 0.00011 1.84247 200. RY*( 4) H 14 0.00004 1.90105 201. RY*( 5) H 14 0.00005 2.32216 202. RY*( 1) H 15 0.00181 1.10871 203. RY*( 2) H 15 0.00016 1.79056 204. RY*( 3) H 15 0.00010 2.44935 205. RY*( 4) H 15 0.00005 1.80934 206. RY*( 5) H 15 0.00003 2.10593 207. RY*( 1) C 16 0.00317 0.88556 208. RY*( 2) C 16 0.00261 0.78955 209. RY*( 3) C 16 0.00175 0.71299 210. RY*( 4) C 16 0.00052 2.66048 211. RY*( 5) C 16 0.00035 2.02163 212. RY*( 6) C 16 0.00018 1.25669 213. RY*( 7) C 16 0.00013 3.09867 214. RY*( 8) C 16 0.00010 1.30957 215. RY*( 9) C 16 0.00010 1.51870 216. RY*(10) C 16 0.00007 2.31029 217. RY*(11) C 16 0.00005 2.69529 218. RY*(12) C 16 0.00002 2.47079 219. RY*(13) C 16 0.00001 3.17732 220. RY*(14) C 16 0.00001 1.96771 221. RY*(15) C 16 0.00000 19.23384 222. RY*(16) C 16 0.00000 4.42511 223. RY*(17) C 16 0.00001 2.80064 224. RY*( 1) H 17 0.00115 0.67659 225. RY*( 2) H 17 0.00012 2.32836 226. RY*( 3) H 17 0.00011 1.86516 227. RY*( 4) H 17 0.00005 2.12562 228. RY*( 5) H 17 0.00004 2.20733 229. RY*( 1) H 18 0.00158 0.77805 230. RY*( 2) H 18 0.00015 2.25423 231. RY*( 3) H 18 0.00009 2.01023 232. RY*( 4) H 18 0.00005 2.14607 233. RY*( 5) H 18 0.00003 2.07365 234. RY*( 1) C 19 0.00227 0.85970 235. RY*( 2) C 19 0.00196 0.82935 236. RY*( 3) C 19 0.00080 1.28068 237. RY*( 4) C 19 0.00041 2.77903 238. RY*( 5) C 19 0.00030 1.16198 239. RY*( 6) C 19 0.00022 5.81102 240. RY*( 7) C 19 0.00014 1.68002 241. RY*( 8) C 19 0.00009 1.45270 242. RY*( 9) C 19 0.00007 1.23596 243. RY*(10) C 19 0.00005 1.00041 244. RY*(11) C 19 0.00002 2.59978 245. RY*(12) C 19 0.00001 10.17328 246. RY*(13) C 19 0.00001 3.71485 247. RY*(14) C 19 0.00000 1.79482 248. RY*(15) C 19 0.00000 3.60980 249. RY*(16) C 19 0.00000 2.90683 250. RY*(17) C 19 0.00000 1.96009 251. RY*( 1) H 20 0.00163 0.67668 252. RY*( 2) H 20 0.00010 2.26163 253. RY*( 3) H 20 0.00011 1.79439 254. RY*( 4) H 20 0.00005 1.92254 255. RY*( 5) H 20 0.00004 2.41008 256. RY*( 1) H 21 0.00190 0.56344 257. RY*( 2) H 21 0.00013 2.29970 258. RY*( 3) H 21 0.00011 1.82020 259. RY*( 4) H 21 0.00004 1.91390 260. RY*( 5) H 21 0.00004 2.38878 261. RY*( 1) C 22 0.00251 0.70709 262. RY*( 2) C 22 0.00105 0.69706 263. RY*( 3) C 22 0.00028 1.50805 264. RY*( 4) C 22 0.00012 3.16307 265. RY*( 5) C 22 0.00004 1.90352 266. RY*( 6) C 22 0.00001 1.43275 267. RY*( 7) C 22 0.00001 2.32492 268. RY*( 8) C 22 0.00000 17.95980 269. RY*( 9) C 22 0.00001 2.59918 270. RY*(10) C 22 0.00000 2.01531 271. RY*(11) C 22 0.00001 2.21334 272. RY*(12) C 22 0.00000 2.41106 273. RY*(13) C 22 0.00000 1.51428 274. RY*(14) C 22 0.00000 1.69879 275. RY*(15) C 22 0.00001 1.87159 276. RY*(16) C 22 0.00001 1.73404 277. RY*(17) C 22 0.00000 1.70585 278. RY*( 1) H 23 0.00087 0.60678 279. RY*( 2) H 23 0.00012 2.21618 280. RY*( 3) H 23 0.00006 1.96315 281. RY*( 4) H 23 0.00005 1.80589 282. RY*( 5) H 23 0.00002 2.24102 283. RY*( 1) H 24 0.00111 0.66769 284. RY*( 2) H 24 0.00014 2.31491 285. RY*( 3) H 24 0.00007 1.81409 286. RY*( 4) H 24 0.00005 1.82033 287. RY*( 5) H 24 0.00003 2.25434 288. RY*( 1) H 25 0.00111 0.64858 289. RY*( 2) H 25 0.00013 2.29938 290. RY*( 3) H 25 0.00007 1.81854 291. RY*( 4) H 25 0.00004 1.84886 292. RY*( 5) H 25 0.00004 2.25205 314. BD*( 1) C 1- C 2 0.01140 0.54664 315. BD*( 2) C 1- C 2 0.22476 -0.01806 323(v),50(g),69(g) 316. BD*( 1) C 1- N 5 0.02282 0.39464 317. BD*( 1) C 1- H 6 0.06703 0.42090 318. BD*( 1) C 2- N 3 0.02319 0.36771 319. BD*( 1) C 2- H 7 0.01003 0.37719 320. BD*( 1) N 3- C 4 0.02000 0.41039 321. BD*( 1) N 3- C 9 0.01619 0.25154 322. BD*( 1) C 4- N 5 0.02132 0.42908 323. BD*( 2) C 4- N 5 0.54948 -0.10464 315(v),100(g),331(v),123(g) 50(v) 324. BD*( 1) C 4- H 8 0.01232 0.33478 325. BD*( 1) N 5- C 13 0.03330 0.27275 326. BD*( 1) C 9- H 10 0.00935 0.32532 327. BD*( 1) C 9- H 11 0.00975 0.32565 328. BD*( 1) C 9- H 12 0.00290 0.32189 329. BD*( 1) C 13- H 14 0.01544 0.36242 330. BD*( 1) C 13- H 15 0.02359 0.41224 331. BD*( 1) C 13- C 16 0.01456 0.37550 332. BD*( 1) C 16- H 17 0.01295 0.39334 333. BD*( 1) C 16- H 18 0.01755 0.41893 334. BD*( 1) C 16- C 19 0.01512 0.38529 335. BD*( 1) C 19- H 20 0.01794 0.38283 336. BD*( 1) C 19- H 21 0.01832 0.37999 337. BD*( 1) C 19- C 22 0.00638 0.37777 338. BD*( 1) C 22- H 23 0.00529 0.39691 339. BD*( 1) C 22- H 24 0.00847 0.39645 340. BD*( 1) C 22- H 25 0.00822 0.39949 ------------------------------- Total Lewis 74.79203 ( 98.2669%) Valence non-Lewis 1.19768 ( 1.5736%) Rydberg non-Lewis 0.12139 ( 0.1595%) ------------------------------- Total unit 1 76.11110 (100.0000%) Charge unit 1 0.88890 Molecular unit 2 (Cl) 38. CR ( 1)Cl 26 2.00000 -100.71938 317(r) 39. CR ( 2)Cl 26 1.99999 -9.82485 317(r),330(r),133(r) 40. CR ( 3)Cl 26 2.00000 -7.04931 41. CR ( 4)Cl 26 2.00000 -7.04899 42. CR ( 5)Cl 26 2.00000 -7.04923 44. LP ( 1)Cl 26 1.99905 -0.67492 317(r),330(r),133(r) 45. LP ( 2)Cl 26 1.98920 -0.18364 333(r),315(r),334(r),329(r) 50(r) 46. LP ( 3)Cl 26 1.97600 -0.18125 330(r),317(r),329(r),315(r) 316(r),180(r) 47. LP ( 4)Cl 26 1.92420 -0.25234 317(r),330(r),314(r),134(r) 329(r),333(r),49(r),136(r) 133(r),315(r),61(r) 293. RY*( 1)Cl 26 0.00029 0.86973 294. RY*( 2)Cl 26 0.00008 0.84452 295. RY*( 3)Cl 26 0.00003 3.37602 296. RY*( 4)Cl 26 0.00001 1.32835 297. RY*( 5)Cl 26 0.00000 1.14838 298. RY*( 6)Cl 26 0.00001 0.44505 299. RY*( 7)Cl 26 0.00000 5.14303 300. RY*( 8)Cl 26 0.00000 23.16086 301. RY*( 9)Cl 26 0.00000 11.62421 302. RY*(10)Cl 26 0.00001 0.72854 303. RY*(11)Cl 26 0.00000 5.16078 304. RY*(12)Cl 26 0.00000 23.22983 305. RY*(13)Cl 26 0.00001 0.36183 306. RY*(14)Cl 26 0.00001 0.47881 307. RY*(15)Cl 26 0.00000 5.13085 308. RY*(16)Cl 26 0.00000 23.12561 309. RY*(17)Cl 26 0.00000 1.08426 310. RY*(18)Cl 26 0.00000 0.97174 311. RY*(19)Cl 26 0.00001 0.89445 312. RY*(20)Cl 26 0.00000 208.61348 313. RY*(21)Cl 26 0.00001 1.06733 ------------------------------- Total Lewis 17.88843 ( 99.9973%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00048 ( 0.0027%) ------------------------------- Total unit 2 17.88890 (100.0000%) Charge unit 2 -0.88890 1\1\GINC-CX1-9-16-3\SP\RB3LYP\6-311+G(d,p)\C8H15Cl1N2\RF614\05-May-201 6\0\\# b3lyp/6-311+g(d,p) geom=connectivity pop=(full,nbo,savenbos) in t=ultrafine scf=conver=9\\Title Card Required\\0,1\C,0,-0.661727,-1.13 4562,-0.422873\C,0,-1.959992,-1.020856,-0.823095\N,0,-2.540702,-0.0051 31,-0.077516\C,0,-1.611908,0.485761,0.755851\N,0,-0.474943,-0.183621,0 .565559\H,0,0.176599,-1.804823,-0.672186\H,0,-2.519989,-1.574735,-1.55 6142\H,0,-1.761276,1.28874,1.456213\C,0,-3.926904,0.442424,-0.173859\H ,0,-4.135318,0.778791,-1.189667\H,0,-4.599173,-0.375208,0.087535\H,0,- 4.083544,1.269721,0.516009\C,0,0.810748,0.08417,1.250695\H,0,0.563738, 0.598644,2.182654\H,0,1.259918,-0.892132,1.448811\C,0,1.754862,0.90288 ,0.375348\H,0,2.67615,1.032574,0.952764\H,0,2.029879,0.287242,-0.48562 7\C,0,1.211243,2.264858,-0.05687\H,0,0.300824,2.128149,-0.653517\H,0,0 .918344,2.845962,0.828248\C,0,2.226754,3.062638,-0.87782\H,0,1.820069, 4.028054,-1.190043\H,0,3.135269,3.25225,-0.299261\H,0,2.517669,2.51200 8,-1.77651\Cl,0,2.103053,-2.622226,-0.189991\\Version=EM64L-G09RevB.01 \State=1-A\HF=-883.7212609\RMSD=4.814e-10\Dipole=-4.9842171,3.8083037, 0.6172966\Quadrupole=8.9749475,-14.5285582,5.5536107,14.5540322,3.0152 64,1.4441341\PG=C01 [X(C8H15Cl1N2)]\\@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 26 minutes 34.8 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu May 5 12:46:40 2016.