*********************************** NBO 6.0 *********************************** 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 ************************* Andrii Kovalevskyi (101084) ************************* (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /CYCLES / : Terminate NBO search after 20 cycle(s) Filename set to llp.SB_N Job title: internal NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.13847 2 C 1 s Val( 2s) 1.11139 -0.20425 3 C 1 s Ryd( 3s) 0.00047 1.37072 4 C 1 s Ryd( 4s) 0.00000 4.23888 5 C 1 s Ryd( 5s) 0.00000 20.32059 6 C 1 px Val( 2p) 1.11255 -0.07047 7 C 1 px Ryd( 3p) 0.00067 0.79015 8 C 1 px Ryd( 4p) 0.00009 2.00365 9 C 1 py Val( 2p) 1.17597 -0.07792 10 C 1 py Ryd( 3p) 0.00037 0.79035 11 C 1 py Ryd( 4p) 0.00002 1.77334 12 C 1 pz Val( 2p) 1.19807 -0.08198 13 C 1 pz Ryd( 3p) 0.00045 0.81182 14 C 1 pz Ryd( 4p) 0.00003 1.73640 15 C 1 dxy Ryd( 3d) 0.00136 2.05196 16 C 1 dxy Ryd( 4d) 0.00004 3.43239 17 C 1 dxz Ryd( 3d) 0.00081 1.91544 18 C 1 dxz Ryd( 4d) 0.00005 3.30935 19 C 1 dyz Ryd( 3d) 0.00074 1.88129 20 C 1 dyz Ryd( 4d) 0.00002 3.29665 21 C 1 dx2y2 Ryd( 3d) 0.00142 1.83236 22 C 1 dx2y2 Ryd( 4d) 0.00005 3.55335 23 C 1 dz2 Ryd( 3d) 0.00229 1.80984 24 C 1 dz2 Ryd( 4d) 0.00002 3.77969 25 C 1 f(0) Ryd( 4f) 0.00052 3.63878 26 C 1 f(c1) Ryd( 4f) 0.00004 3.41953 27 C 1 f(s1) Ryd( 4f) 0.00001 3.32131 28 C 1 f(c2) Ryd( 4f) 0.00002 3.47929 29 C 1 f(s2) Ryd( 4f) 0.00003 3.44670 30 C 1 f(c3) Ryd( 4f) 0.00002 3.49363 31 C 1 f(s3) Ryd( 4f) 0.00044 3.59826 32 C 2 s Cor( 1s) 1.99999 -10.14671 33 C 2 s Val( 2s) 1.05317 -0.18766 34 C 2 s Ryd( 3s) 0.00181 1.51736 35 C 2 s Ryd( 4s) 0.00003 7.37538 36 C 2 s Ryd( 5s) 0.00000 15.40910 37 C 2 px Val( 2p) 1.01786 -0.04931 38 C 2 px Ryd( 3p) 0.00094 0.96941 39 C 2 px Ryd( 4p) 0.00012 1.64980 40 C 2 py Val( 2p) 1.14438 -0.07103 41 C 2 py Ryd( 3p) 0.00085 0.99420 42 C 2 py Ryd( 4p) 0.00007 1.53789 43 C 2 pz Val( 2p) 1.16958 -0.07390 44 C 2 pz Ryd( 3p) 0.00099 1.04866 45 C 2 pz Ryd( 4p) 0.00009 1.54124 46 C 2 dxy Ryd( 3d) 0.00063 2.29901 47 C 2 dxy Ryd( 4d) 0.00016 3.52825 48 C 2 dxz Ryd( 3d) 0.00042 2.19293 49 C 2 dxz Ryd( 4d) 0.00021 3.35262 50 C 2 dyz Ryd( 3d) 0.00062 2.12102 51 C 2 dyz Ryd( 4d) 0.00012 3.32267 52 C 2 dx2y2 Ryd( 3d) 0.00105 2.20366 53 C 2 dx2y2 Ryd( 4d) 0.00028 3.61734 54 C 2 dz2 Ryd( 3d) 0.00189 2.09907 55 C 2 dz2 Ryd( 4d) 0.00008 3.79738 56 C 2 f(0) Ryd( 4f) 0.00049 3.71700 57 C 2 f(c1) Ryd( 4f) 0.00003 3.58612 58 C 2 f(s1) Ryd( 4f) 0.00001 3.40850 59 C 2 f(c2) Ryd( 4f) 0.00002 3.52655 60 C 2 f(s2) Ryd( 4f) 0.00003 3.45468 61 C 2 f(c3) Ryd( 4f) 0.00002 3.68400 62 C 2 f(s3) Ryd( 4f) 0.00041 3.67825 63 C 3 s Cor( 1s) 1.99999 -10.14429 64 C 3 s Val( 2s) 1.06028 -0.18633 65 C 3 s Ryd( 3s) 0.00190 1.49835 66 C 3 s Ryd( 4s) 0.00004 4.60775 67 C 3 s Ryd( 5s) 0.00000 18.92883 68 C 3 px Val( 2p) 1.00805 -0.04867 69 C 3 px Ryd( 3p) 0.00233 0.88765 70 C 3 px Ryd( 4p) 0.00013 1.86903 71 C 3 py Val( 2p) 1.14824 -0.06943 72 C 3 py Ryd( 3p) 0.00091 0.89763 73 C 3 py Ryd( 4p) 0.00007 1.67117 74 C 3 pz Val( 2p) 1.16915 -0.07310 75 C 3 pz Ryd( 3p) 0.00126 0.98236 76 C 3 pz Ryd( 4p) 0.00011 1.62918 77 C 3 dxy Ryd( 3d) 0.00091 2.29887 78 C 3 dxy Ryd( 4d) 0.00015 3.62334 79 C 3 dxz Ryd( 3d) 0.00047 2.17015 80 C 3 dxz Ryd( 4d) 0.00019 3.44154 81 C 3 dyz Ryd( 3d) 0.00071 2.08605 82 C 3 dyz Ryd( 4d) 0.00013 3.40886 83 C 3 dx2y2 Ryd( 3d) 0.00100 2.21044 84 C 3 dx2y2 Ryd( 4d) 0.00023 3.68603 85 C 3 dz2 Ryd( 3d) 0.00189 2.10582 86 C 3 dz2 Ryd( 4d) 0.00009 3.84811 87 C 3 f(0) Ryd( 4f) 0.00052 3.72563 88 C 3 f(c1) Ryd( 4f) 0.00003 3.60131 89 C 3 f(s1) Ryd( 4f) 0.00001 3.40603 90 C 3 f(c2) Ryd( 4f) 0.00002 3.53370 91 C 3 f(s2) Ryd( 4f) 0.00003 3.46468 92 C 3 f(c3) Ryd( 4f) 0.00003 3.70169 93 C 3 f(s3) Ryd( 4f) 0.00046 3.66600 94 C 4 s Cor( 1s) 1.99999 -10.17040 95 C 4 s Val( 2s) 1.03925 -0.18606 96 C 4 s Ryd( 3s) 0.00368 1.39563 97 C 4 s Ryd( 4s) 0.00005 5.13069 98 C 4 s Ryd( 5s) 0.00000 18.36974 99 C 4 px Val( 2p) 0.93191 -0.04859 100 C 4 px Ryd( 3p) 0.00234 1.01002 101 C 4 px Ryd( 4p) 0.00014 1.43662 102 C 4 py Val( 2p) 1.10005 -0.07239 103 C 4 py Ryd( 3p) 0.00187 1.05342 104 C 4 py Ryd( 4p) 0.00028 1.27999 105 C 4 pz Val( 2p) 1.15698 -0.08618 106 C 4 pz Ryd( 3p) 0.00153 1.09362 107 C 4 pz Ryd( 4p) 0.00025 1.48503 108 C 4 dxy Ryd( 3d) 0.00077 2.83134 109 C 4 dxy Ryd( 4d) 0.00020 3.45476 110 C 4 dxz Ryd( 3d) 0.00045 2.43374 111 C 4 dxz Ryd( 4d) 0.00014 3.24670 112 C 4 dyz Ryd( 3d) 0.00056 2.37142 113 C 4 dyz Ryd( 4d) 0.00009 3.18084 114 C 4 dx2y2 Ryd( 3d) 0.00095 2.40095 115 C 4 dx2y2 Ryd( 4d) 0.00033 3.41732 116 C 4 dz2 Ryd( 3d) 0.00211 2.36297 117 C 4 dz2 Ryd( 4d) 0.00007 3.60932 118 C 4 f(0) Ryd( 4f) 0.00044 3.79842 119 C 4 f(c1) Ryd( 4f) 0.00003 3.57454 120 C 4 f(s1) Ryd( 4f) 0.00001 3.43778 121 C 4 f(c2) Ryd( 4f) 0.00002 3.61981 122 C 4 f(s2) Ryd( 4f) 0.00002 3.53244 123 C 4 f(c3) Ryd( 4f) 0.00002 3.73799 124 C 4 f(s3) Ryd( 4f) 0.00040 3.77041 125 N 5 s Cor( 1s) 1.99999 -14.29534 126 N 5 s Val( 2s) 1.39716 -0.38791 127 N 5 s Ryd( 3s) 0.00154 1.41096 128 N 5 s Ryd( 4s) 0.00007 4.88365 129 N 5 s Ryd( 5s) 0.00000 28.36639 130 N 5 px Val( 2p) 1.16489 -0.12050 131 N 5 px Ryd( 3p) 0.00280 0.88042 132 N 5 px Ryd( 4p) 0.00008 3.23991 133 N 5 py Val( 2p) 1.59804 -0.18377 134 N 5 py Ryd( 3p) 0.00569 0.67634 135 N 5 py Ryd( 4p) 0.00026 3.05043 136 N 5 pz Val( 2p) 1.18712 -0.15147 137 N 5 pz Ryd( 3p) 0.00199 0.73679 138 N 5 pz Ryd( 4p) 0.00005 2.78315 139 N 5 dxy Ryd( 3d) 0.00514 1.82415 140 N 5 dxy Ryd( 4d) 0.00007 5.13793 141 N 5 dxz Ryd( 3d) 0.00250 2.02314 142 N 5 dxz Ryd( 4d) 0.00009 5.12876 143 N 5 dyz Ryd( 3d) 0.00442 1.69345 144 N 5 dyz Ryd( 4d) 0.00006 4.98345 145 N 5 dx2y2 Ryd( 3d) 0.00225 1.80009 146 N 5 dx2y2 Ryd( 4d) 0.00017 5.05940 147 N 5 dz2 Ryd( 3d) 0.00264 1.59586 148 N 5 dz2 Ryd( 4d) 0.00006 4.91467 149 N 5 f(0) Ryd( 4f) 0.00008 4.52760 150 N 5 f(c1) Ryd( 4f) 0.00016 4.66494 151 N 5 f(s1) Ryd( 4f) 0.00005 4.50413 152 N 5 f(c2) Ryd( 4f) 0.00015 4.59269 153 N 5 f(s2) Ryd( 4f) 0.00020 4.79481 154 N 5 f(c3) Ryd( 4f) 0.00003 4.78793 155 N 5 f(s3) Ryd( 4f) 0.00011 4.68651 156 N 6 s Cor( 1s) 1.99999 -14.40024 157 N 6 s Val( 2s) 1.23040 -0.45502 158 N 6 s Ryd( 3s) 0.00055 2.15996 159 N 6 s Ryd( 4s) 0.00002 2.40766 160 N 6 s Ryd( 5s) 0.00000 27.85633 161 N 6 px Val( 2p) 1.40339 -0.27353 162 N 6 px Ryd( 3p) 0.00331 1.15254 163 N 6 px Ryd( 4p) 0.00014 2.79810 164 N 6 py Val( 2p) 1.41408 -0.27701 165 N 6 py Ryd( 3p) 0.00129 0.87231 166 N 6 py Ryd( 4p) 0.00016 2.37263 167 N 6 pz Val( 2p) 1.32689 -0.24903 168 N 6 pz Ryd( 3p) 0.00193 1.07233 169 N 6 pz Ryd( 4p) 0.00010 2.82799 170 N 6 dxy Ryd( 3d) 0.00184 1.96601 171 N 6 dxy Ryd( 4d) 0.00004 5.07151 172 N 6 dxz Ryd( 3d) 0.00188 2.06314 173 N 6 dxz Ryd( 4d) 0.00021 5.28722 174 N 6 dyz Ryd( 3d) 0.00152 2.05529 175 N 6 dyz Ryd( 4d) 0.00010 5.02680 176 N 6 dx2y2 Ryd( 3d) 0.00098 1.71739 177 N 6 dx2y2 Ryd( 4d) 0.00008 4.97447 178 N 6 dz2 Ryd( 3d) 0.00254 2.12398 179 N 6 dz2 Ryd( 4d) 0.00013 5.26355 180 N 6 f(0) Ryd( 4f) 0.00040 4.75692 181 N 6 f(c1) Ryd( 4f) 0.00011 4.78953 182 N 6 f(s1) Ryd( 4f) 0.00027 4.60490 183 N 6 f(c2) Ryd( 4f) 0.00020 4.53889 184 N 6 f(s2) Ryd( 4f) 0.00032 4.56265 185 N 6 f(c3) Ryd( 4f) 0.00025 4.31311 186 N 6 f(s3) Ryd( 4f) 0.00027 4.39340 187 C 7 s Cor( 1s) 1.99999 -10.21966 188 C 7 s Val( 2s) 0.92151 -0.14132 189 C 7 s Ryd( 3s) 0.00200 1.51987 190 C 7 s Ryd( 4s) 0.00021 1.51150 191 C 7 s Ryd( 5s) 0.00000 21.11760 192 C 7 px Val( 2p) 1.04110 -0.06588 193 C 7 px Ryd( 3p) 0.00326 1.18487 194 C 7 px Ryd( 4p) 0.00030 1.66581 195 C 7 py Val( 2p) 0.96983 -0.10704 196 C 7 py Ryd( 3p) 0.00293 0.98887 197 C 7 py Ryd( 4p) 0.00024 1.36439 198 C 7 pz Val( 2p) 0.87009 -0.00993 199 C 7 pz Ryd( 3p) 0.00372 1.16368 200 C 7 pz Ryd( 4p) 0.00043 1.47334 201 C 7 dxy Ryd( 3d) 0.00051 3.05307 202 C 7 dxy Ryd( 4d) 0.00017 3.06680 203 C 7 dxz Ryd( 4d) 0.00051 3.14931 204 C 7 dxz Ryd( 3d) 0.00062 3.50656 205 C 7 dyz Ryd( 3d) 0.00059 3.10666 206 C 7 dyz Ryd( 4d) 0.00028 2.93458 207 C 7 dx2y2 Ryd( 3d) 0.00055 2.76858 208 C 7 dx2y2 Ryd( 4d) 0.00026 2.79425 209 C 7 dz2 Ryd( 4d) 0.00048 3.79443 210 C 7 dz2 Ryd( 3d) 0.00057 3.50515 211 C 7 f(0) Ryd( 4f) 0.00036 3.62832 212 C 7 f(c1) Ryd( 4f) 0.00015 3.85308 213 C 7 f(s1) Ryd( 4f) 0.00013 3.50731 214 C 7 f(c2) Ryd( 4f) 0.00020 3.52172 215 C 7 f(s2) Ryd( 4f) 0.00033 3.51744 216 C 7 f(c3) Ryd( 4f) 0.00031 3.32230 217 C 7 f(s3) Ryd( 4f) 0.00030 3.40282 218 C 8 s Cor( 1s) 1.99999 -10.16269 219 C 8 s Val( 2s) 1.11822 -0.22119 220 C 8 s Ryd( 3s) 0.00072 1.62543 221 C 8 s Ryd( 4s) 0.00000 1.66022 222 C 8 s Ryd( 5s) 0.00000 21.58120 223 C 8 px Val( 2p) 1.13548 -0.09559 224 C 8 px Ryd( 3p) 0.00101 0.72557 225 C 8 px Ryd( 4p) 0.00015 1.74990 226 C 8 py Val( 2p) 1.19059 -0.10773 227 C 8 py Ryd( 3p) 0.00058 0.66318 228 C 8 py Ryd( 4p) 0.00016 1.66180 229 C 8 pz Val( 2p) 1.20271 -0.10555 230 C 8 pz Ryd( 3p) 0.00184 0.75048 231 C 8 pz Ryd( 4p) 0.00008 1.68015 232 C 8 dxy Ryd( 3d) 0.00171 1.92239 233 C 8 dxy Ryd( 4d) 0.00003 3.61306 234 C 8 dxz Ryd( 3d) 0.00238 1.76861 235 C 8 dxz Ryd( 4d) 0.00006 3.85000 236 C 8 dyz Ryd( 3d) 0.00190 1.76801 237 C 8 dyz Ryd( 4d) 0.00005 3.68191 238 C 8 dx2y2 Ryd( 3d) 0.00085 1.71712 239 C 8 dx2y2 Ryd( 4d) 0.00005 3.44330 240 C 8 dz2 Ryd( 3d) 0.00073 1.83940 241 C 8 dz2 Ryd( 4d) 0.00006 3.42134 242 C 8 f(0) Ryd( 4f) 0.00005 3.40193 243 C 8 f(c1) Ryd( 4f) 0.00011 3.58247 244 C 8 f(s1) Ryd( 4f) 0.00009 3.51341 245 C 8 f(c2) Ryd( 4f) 0.00027 3.50758 246 C 8 f(s2) Ryd( 4f) 0.00041 3.48871 247 C 8 f(c3) Ryd( 4f) 0.00009 3.52109 248 C 8 f(s3) Ryd( 4f) 0.00004 3.44902 249 C 9 s Cor( 1s) 1.99999 -10.21904 250 C 9 s Val( 2s) 0.84972 -0.08362 251 C 9 s Ryd( 3s) 0.00509 1.88064 252 C 9 s Ryd( 4s) 0.00027 1.99563 253 C 9 s Ryd( 5s) 0.00000 20.21855 254 C 9 px Val( 2p) 0.98627 -0.03140 255 C 9 px Ryd( 3p) 0.00248 1.28658 256 C 9 px Ryd( 4p) 0.00056 1.37073 257 C 9 py Val( 2p) 0.91070 -0.07653 258 C 9 py Ryd( 3p) 0.00142 1.12205 259 C 9 py Ryd( 4p) 0.00018 1.10186 260 C 9 pz Val( 2p) 0.86015 0.01561 261 C 9 pz Ryd( 3p) 0.01093 1.36379 262 C 9 pz Ryd( 4p) 0.00026 1.29548 263 C 9 dxy Ryd( 3d) 0.00046 2.84954 264 C 9 dxy Ryd( 4d) 0.00016 2.91509 265 C 9 dxz Ryd( 3d) 0.00233 2.93993 266 C 9 dxz Ryd( 4d) 0.00040 3.23219 267 C 9 dyz Ryd( 3d) 0.00194 2.81645 268 C 9 dyz Ryd( 4d) 0.00029 2.84651 269 C 9 dx2y2 Ryd( 3d) 0.00046 2.63400 270 C 9 dx2y2 Ryd( 4d) 0.00013 2.69962 271 C 9 dz2 Ryd( 4d) 0.00071 3.10719 272 C 9 dz2 Ryd( 3d) 0.00083 3.57874 273 C 9 f(0) Ryd( 4f) 0.00034 3.70583 274 C 9 f(c1) Ryd( 4f) 0.00012 3.82813 275 C 9 f(s1) Ryd( 4f) 0.00020 3.59004 276 C 9 f(c2) Ryd( 4f) 0.00017 3.44527 277 C 9 f(s2) Ryd( 4f) 0.00030 3.46268 278 C 9 f(c3) Ryd( 4f) 0.00017 3.32356 279 C 9 f(s3) Ryd( 4f) 0.00017 3.41969 280 O 10 s Cor( 1s) 2.00000 -19.05159 281 O 10 s Val( 2s) 1.70577 -0.63594 282 O 10 s Ryd( 3s) 0.00024 1.50333 283 O 10 s Ryd( 4s) 0.00002 6.46071 284 O 10 s Ryd( 5s) 0.00000 40.14144 285 O 10 px Val( 2p) 1.82913 -0.22301 286 O 10 px Ryd( 3p) 0.00176 0.77009 287 O 10 px Ryd( 4p) 0.00004 3.27863 288 O 10 py Val( 2p) 1.64295 -0.22135 289 O 10 py Ryd( 3p) 0.00231 0.65890 290 O 10 py Ryd( 4p) 0.00002 3.06836 291 O 10 pz Val( 2p) 1.51684 -0.22127 292 O 10 pz Ryd( 3p) 0.00116 0.61695 293 O 10 pz Ryd( 4p) 0.00015 3.72982 294 O 10 dxy Ryd( 3d) 0.00027 1.69823 295 O 10 dxy Ryd( 4d) 0.00000 6.46165 296 O 10 dxz Ryd( 3d) 0.00306 2.12370 297 O 10 dxz Ryd( 4d) 0.00005 6.71786 298 O 10 dyz Ryd( 3d) 0.00380 2.02542 299 O 10 dyz Ryd( 4d) 0.00003 6.64005 300 O 10 dx2y2 Ryd( 3d) 0.00025 1.69329 301 O 10 dx2y2 Ryd( 4d) 0.00000 6.42876 302 O 10 dz2 Ryd( 3d) 0.00680 2.22431 303 O 10 dz2 Ryd( 4d) 0.00001 6.73996 304 O 10 f(0) Ryd( 4f) 0.00011 6.19273 305 O 10 f(c1) Ryd( 4f) 0.00010 6.16852 306 O 10 f(s1) Ryd( 4f) 0.00010 6.05985 307 O 10 f(c2) Ryd( 4f) 0.00002 5.57101 308 O 10 f(s2) Ryd( 4f) 0.00002 5.59085 309 O 10 f(c3) Ryd( 4f) 0.00000 5.23653 310 O 10 f(s3) Ryd( 4f) 0.00000 5.24525 311 C 11 s Cor( 1s) 1.99999 -10.17284 312 C 11 s Val( 2s) 0.95021 -0.11414 313 C 11 s Ryd( 3s) 0.00067 1.44893 314 C 11 s Ryd( 4s) 0.00020 1.81198 315 C 11 s Ryd( 5s) 0.00000 19.74092 316 C 11 px Val( 2p) 1.06611 -0.04482 317 C 11 px Ryd( 3p) 0.00374 1.01737 318 C 11 px Ryd( 4p) 0.00035 2.07501 319 C 11 py Val( 2p) 1.04830 -0.08540 320 C 11 py Ryd( 3p) 0.00392 0.80713 321 C 11 py Ryd( 4p) 0.00018 1.71507 322 C 11 pz Val( 2p) 1.06369 -0.03007 323 C 11 pz Ryd( 3p) 0.00441 0.96298 324 C 11 pz Ryd( 4p) 0.00024 2.07419 325 C 11 dxy Ryd( 3d) 0.00098 3.20214 326 C 11 dxy Ryd( 4d) 0.00018 3.69770 327 C 11 dxz Ryd( 3d) 0.00072 3.09042 328 C 11 dxz Ryd( 4d) 0.00037 4.03402 329 C 11 dyz Ryd( 3d) 0.00057 2.36653 330 C 11 dyz Ryd( 4d) 0.00021 3.62441 331 C 11 dx2y2 Ryd( 3d) 0.00059 2.55251 332 C 11 dx2y2 Ryd( 4d) 0.00016 3.47998 333 C 11 dz2 Ryd( 3d) 0.00089 2.62042 334 C 11 dz2 Ryd( 4d) 0.00022 4.05851 335 C 11 f(0) Ryd( 4f) 0.00041 3.64485 336 C 11 f(c1) Ryd( 4f) 0.00016 3.71680 337 C 11 f(s1) Ryd( 4f) 0.00022 3.50106 338 C 11 f(c2) Ryd( 4f) 0.00020 3.49309 339 C 11 f(s2) Ryd( 4f) 0.00044 3.56362 340 C 11 f(c3) Ryd( 4f) 0.00040 3.36355 341 C 11 f(s3) Ryd( 4f) 0.00037 3.43063 342 C 12 s Cor( 1s) 1.99999 -10.19442 343 C 12 s Val( 2s) 0.94996 -0.12555 344 C 12 s Ryd( 3s) 0.00636 1.26166 345 C 12 s Ryd( 4s) 0.00018 1.55374 346 C 12 s Ryd( 5s) 0.00001 21.71331 347 C 12 px Val( 2p) 0.95962 -0.03274 348 C 12 px Ryd( 3p) 0.00280 0.98984 349 C 12 px Ryd( 4p) 0.00030 1.58185 350 C 12 py Val( 2p) 1.07552 -0.04414 351 C 12 py Ryd( 3p) 0.00326 1.12547 352 C 12 py Ryd( 4p) 0.00054 1.30177 353 C 12 pz Val( 2p) 0.90338 -0.06471 354 C 12 pz Ryd( 3p) 0.00276 0.98836 355 C 12 pz Ryd( 4p) 0.00023 1.37771 356 C 12 dxy Ryd( 3d) 0.00096 2.95681 357 C 12 dxy Ryd( 4d) 0.00028 2.98601 358 C 12 dxz Ryd( 3d) 0.00055 3.13954 359 C 12 dxz Ryd( 4d) 0.00034 3.02414 360 C 12 dyz Ryd( 3d) 0.00066 2.85235 361 C 12 dyz Ryd( 4d) 0.00021 2.69581 362 C 12 dx2y2 Ryd( 3d) 0.00105 2.81900 363 C 12 dx2y2 Ryd( 4d) 0.00025 3.01294 364 C 12 dz2 Ryd( 3d) 0.00079 2.68582 365 C 12 dz2 Ryd( 4d) 0.00014 2.63054 366 C 12 f(0) Ryd( 4f) 0.00022 3.39289 367 C 12 f(c1) Ryd( 4f) 0.00028 3.55812 368 C 12 f(s1) Ryd( 4f) 0.00016 3.35694 369 C 12 f(c2) Ryd( 4f) 0.00036 3.56793 370 C 12 f(s2) Ryd( 4f) 0.00036 3.50936 371 C 12 f(c3) Ryd( 4f) 0.00013 3.55427 372 C 12 f(s3) Ryd( 4f) 0.00023 3.57036 373 C 13 s Cor( 1s) 1.99999 -10.18964 374 C 13 s Val( 2s) 0.91826 -0.11403 375 C 13 s Ryd( 3s) 0.00058 1.54396 376 C 13 s Ryd( 4s) 0.00007 1.38985 377 C 13 s Ryd( 5s) 0.00000 19.87703 378 C 13 px Val( 2p) 1.03102 -0.04527 379 C 13 px Ryd( 3p) 0.00287 1.06824 380 C 13 px Ryd( 4p) 0.00019 2.03885 381 C 13 py Val( 2p) 0.99599 -0.09079 382 C 13 py Ryd( 3p) 0.00183 0.93373 383 C 13 py Ryd( 4p) 0.00012 1.61126 384 C 13 pz Val( 2p) 1.04721 -0.02919 385 C 13 pz Ryd( 3p) 0.00217 1.08719 386 C 13 pz Ryd( 4p) 0.00018 2.11704 387 C 13 dxy Ryd( 3d) 0.00071 3.01079 388 C 13 dxy Ryd( 4d) 0.00020 3.43540 389 C 13 dxz Ryd( 4d) 0.00051 2.95471 390 C 13 dxz Ryd( 3d) 0.00054 3.78920 391 C 13 dyz Ryd( 3d) 0.00059 2.77781 392 C 13 dyz Ryd( 4d) 0.00023 3.35361 393 C 13 dx2y2 Ryd( 3d) 0.00065 2.52392 394 C 13 dx2y2 Ryd( 4d) 0.00018 3.20290 395 C 13 dz2 Ryd( 3d) 0.00087 2.83692 396 C 13 dz2 Ryd( 4d) 0.00034 3.77687 397 C 13 f(0) Ryd( 4f) 0.00041 3.63319 398 C 13 f(c1) Ryd( 4f) 0.00022 3.68622 399 C 13 f(s1) Ryd( 4f) 0.00023 3.46253 400 C 13 f(c2) Ryd( 4f) 0.00023 3.49632 401 C 13 f(s2) Ryd( 4f) 0.00041 3.51033 402 C 13 f(c3) Ryd( 4f) 0.00026 3.33450 403 C 13 f(s3) Ryd( 4f) 0.00033 3.38437 404 C 14 s Cor( 1s) 1.99999 -10.15980 405 C 14 s Val( 2s) 1.10971 -0.21442 406 C 14 s Ryd( 3s) 0.00046 1.60729 407 C 14 s Ryd( 4s) 0.00001 1.65101 408 C 14 s Ryd( 5s) 0.00000 21.69096 409 C 14 px Val( 2p) 1.16392 -0.09560 410 C 14 px Ryd( 3p) 0.00097 0.69953 411 C 14 px Ryd( 4p) 0.00008 1.76564 412 C 14 py Val( 2p) 1.18209 -0.10053 413 C 14 py Ryd( 3p) 0.00067 0.65696 414 C 14 py Ryd( 4p) 0.00011 1.68265 415 C 14 pz Val( 2p) 1.17701 -0.09783 416 C 14 pz Ryd( 3p) 0.00120 0.79606 417 C 14 pz Ryd( 4p) 0.00014 1.77600 418 C 14 dxy Ryd( 3d) 0.00154 2.09839 419 C 14 dxy Ryd( 4d) 0.00004 3.52001 420 C 14 dxz Ryd( 3d) 0.00134 2.13994 421 C 14 dxz Ryd( 4d) 0.00002 3.44033 422 C 14 dyz Ryd( 3d) 0.00116 2.05211 423 C 14 dyz Ryd( 4d) 0.00003 3.40594 424 C 14 dx2y2 Ryd( 3d) 0.00128 1.79141 425 C 14 dx2y2 Ryd( 4d) 0.00005 3.48285 426 C 14 dz2 Ryd( 3d) 0.00130 1.78896 427 C 14 dz2 Ryd( 4d) 0.00010 3.67524 428 C 14 f(0) Ryd( 4f) 0.00023 3.52030 429 C 14 f(c1) Ryd( 4f) 0.00024 3.74060 430 C 14 f(s1) Ryd( 4f) 0.00003 3.44223 431 C 14 f(c2) Ryd( 4f) 0.00006 3.52732 432 C 14 f(s2) Ryd( 4f) 0.00010 3.35193 433 C 14 f(c3) Ryd( 4f) 0.00002 3.36344 434 C 14 f(s3) Ryd( 4f) 0.00031 3.69953 435 C 15 s Cor( 1s) 1.99999 -10.20259 436 C 15 s Val( 2s) 0.93824 -0.14044 437 C 15 s Ryd( 3s) 0.00152 1.65693 438 C 15 s Ryd( 4s) 0.00004 1.63032 439 C 15 s Ryd( 5s) 0.00000 20.59500 440 C 15 px Val( 2p) 0.98016 -0.05140 441 C 15 px Ryd( 3p) 0.00444 0.95007 442 C 15 px Ryd( 4p) 0.00037 1.42474 443 C 15 py Val( 2p) 1.01607 -0.10522 444 C 15 py Ryd( 3p) 0.00424 0.80345 445 C 15 py Ryd( 4p) 0.00034 1.20212 446 C 15 pz Val( 2p) 1.10847 -0.07095 447 C 15 pz Ryd( 3p) 0.00334 1.15604 448 C 15 pz Ryd( 4p) 0.00044 1.52182 449 C 15 dxy Ryd( 3d) 0.00049 3.00566 450 C 15 dxy Ryd( 4d) 0.00018 3.01833 451 C 15 dxz Ryd( 3d) 0.00087 3.18426 452 C 15 dxz Ryd( 4d) 0.00032 3.47047 453 C 15 dyz Ryd( 3d) 0.00053 2.83278 454 C 15 dyz Ryd( 4d) 0.00019 2.88949 455 C 15 dx2y2 Ryd( 3d) 0.00061 2.52085 456 C 15 dx2y2 Ryd( 4d) 0.00009 2.76977 457 C 15 dz2 Ryd( 3d) 0.00076 2.70059 458 C 15 dz2 Ryd( 4d) 0.00046 3.45422 459 C 15 f(0) Ryd( 4f) 0.00035 3.58578 460 C 15 f(c1) Ryd( 4f) 0.00021 3.75721 461 C 15 f(s1) Ryd( 4f) 0.00018 3.42022 462 C 15 f(c2) Ryd( 4f) 0.00017 3.50446 463 C 15 f(s2) Ryd( 4f) 0.00031 3.49774 464 C 15 f(c3) Ryd( 4f) 0.00039 3.42024 465 C 15 f(s3) Ryd( 4f) 0.00024 3.58450 466 H 16 s Val( 1s) 0.79612 0.04895 467 H 16 s Ryd( 2s) 0.00066 0.88478 468 H 16 s Ryd( 3s) 0.00002 1.88233 469 H 16 px Ryd( 3p) 0.00007 3.92497 470 H 16 px Ryd( 2p) 0.00008 1.54476 471 H 16 py Ryd( 2p) 0.00006 3.88937 472 H 16 py Ryd( 3p) 0.00003 1.51395 473 H 16 pz Ryd( 2p) 0.00032 4.35334 474 H 16 pz Ryd( 3p) 0.00001 2.20382 475 H 16 dxy Ryd( 3d) 0.00000 3.64867 476 H 16 dxz Ryd( 3d) 0.00002 4.41035 477 H 16 dyz Ryd( 3d) 0.00002 4.38640 478 H 16 dx2y2 Ryd( 3d) 0.00000 3.67723 479 H 16 dz2 Ryd( 3d) 0.00007 4.73326 480 H 17 s Val( 1s) 0.76409 0.04479 481 H 17 s Ryd( 2s) 0.00055 0.81614 482 H 17 s Ryd( 3s) 0.00003 1.94224 483 H 17 px Ryd( 2p) 0.00025 4.36847 484 H 17 px Ryd( 3p) 0.00003 2.19288 485 H 17 py Ryd( 2p) 0.00012 4.05769 486 H 17 py Ryd( 3p) 0.00003 1.64776 487 H 17 pz Ryd( 2p) 0.00010 4.01076 488 H 17 pz Ryd( 3p) 0.00007 1.57294 489 H 17 dxy Ryd( 3d) 0.00004 4.47543 490 H 17 dxz Ryd( 3d) 0.00002 4.31177 491 H 17 dyz Ryd( 3d) 0.00000 3.76797 492 H 17 dx2y2 Ryd( 3d) 0.00002 4.46196 493 H 17 dz2 Ryd( 3d) 0.00001 3.96329 494 H 18 s Val( 1s) 0.78814 0.05245 495 H 18 s Ryd( 2s) 0.00028 0.77985 496 H 18 s Ryd( 3s) 0.00002 1.95408 497 H 18 px Ryd( 2p) 0.00029 4.18422 498 H 18 px Ryd( 3p) 0.00005 2.13062 499 H 18 py Ryd( 2p) 0.00011 3.84258 500 H 18 py Ryd( 3p) 0.00004 1.83068 501 H 18 pz Ryd( 2p) 0.00011 3.82066 502 H 18 pz Ryd( 3p) 0.00002 1.81886 503 H 18 dxy Ryd( 3d) 0.00004 4.30579 504 H 18 dxz Ryd( 3d) 0.00004 4.23959 505 H 18 dyz Ryd( 3d) 0.00001 3.83392 506 H 18 dx2y2 Ryd( 3d) 0.00003 4.31194 507 H 18 dz2 Ryd( 3d) 0.00001 4.08146 508 H 19 s Val( 1s) 0.80197 0.04362 509 H 19 s Ryd( 2s) 0.00099 0.86353 510 H 19 s Ryd( 3s) 0.00001 1.98389 511 H 19 px Ryd( 3p) 0.00008 4.09273 512 H 19 px Ryd( 2p) 0.00011 1.53934 513 H 19 py Ryd( 2p) 0.00030 3.91748 514 H 19 py Ryd( 3p) 0.00003 2.68093 515 H 19 pz Ryd( 2p) 0.00009 4.05608 516 H 19 pz Ryd( 3p) 0.00002 1.62751 517 H 19 dxy Ryd( 3d) 0.00003 4.37081 518 H 19 dxz Ryd( 3d) 0.00001 3.67160 519 H 19 dyz Ryd( 3d) 0.00005 4.33986 520 H 19 dx2y2 Ryd( 3d) 0.00006 4.36619 521 H 19 dz2 Ryd( 3d) 0.00002 4.05349 522 H 20 s Val( 1s) 0.79020 0.05241 523 H 20 s Ryd( 2s) 0.00110 0.85289 524 H 20 s Ryd( 3s) 0.00001 1.98641 525 H 20 px Ryd( 2p) 0.00008 4.11760 526 H 20 px Ryd( 3p) 0.00008 1.58230 527 H 20 py Ryd( 2p) 0.00030 3.94399 528 H 20 py Ryd( 3p) 0.00002 2.71730 529 H 20 pz Ryd( 2p) 0.00010 4.07019 530 H 20 pz Ryd( 3p) 0.00002 1.66723 531 H 20 dxy Ryd( 3d) 0.00003 4.37397 532 H 20 dxz Ryd( 3d) 0.00001 3.68860 533 H 20 dyz Ryd( 3d) 0.00005 4.35115 534 H 20 dx2y2 Ryd( 3d) 0.00005 4.37827 535 H 20 dz2 Ryd( 3d) 0.00002 4.07430 536 H 21 s Val( 1s) 0.83113 0.02637 537 H 21 s Ryd( 2s) 0.00242 0.65018 538 H 21 s Ryd( 3s) 0.00005 2.26025 539 H 21 px Ryd( 2p) 0.00017 3.04992 540 H 21 px Ryd( 3p) 0.00010 2.64330 541 H 21 py Ryd( 2p) 0.00029 2.96752 542 H 21 py Ryd( 3p) 0.00005 3.79832 543 H 21 pz Ryd( 2p) 0.00009 3.01311 544 H 21 pz Ryd( 3p) 0.00004 2.71121 545 H 21 dxy Ryd( 3d) 0.00003 4.39079 546 H 21 dxz Ryd( 3d) 0.00001 3.68943 547 H 21 dyz Ryd( 3d) 0.00005 4.33890 548 H 21 dx2y2 Ryd( 3d) 0.00005 4.34785 549 H 21 dz2 Ryd( 3d) 0.00002 4.05464 550 H 22 s Val( 1s) 0.74652 0.04829 551 H 22 s Ryd( 2s) 0.00082 0.74315 552 H 22 s Ryd( 3s) 0.00003 1.93091 553 H 22 px Ryd( 2p) 0.00010 3.88629 554 H 22 px Ryd( 3p) 0.00006 1.72210 555 H 22 py Ryd( 2p) 0.00028 4.26192 556 H 22 py Ryd( 3p) 0.00003 2.18111 557 H 22 pz Ryd( 2p) 0.00012 3.89570 558 H 22 pz Ryd( 3p) 0.00004 1.74798 559 H 22 dxy Ryd( 3d) 0.00003 4.35920 560 H 22 dxz Ryd( 3d) 0.00001 3.91080 561 H 22 dyz Ryd( 3d) 0.00003 4.36343 562 H 22 dx2y2 Ryd( 3d) 0.00002 4.30561 563 H 22 dz2 Ryd( 3d) 0.00001 3.93798 564 H 23 s Val( 1s) 0.83827 0.02231 565 H 23 s Ryd( 2s) 0.00363 0.64446 566 H 23 s Ryd( 3s) 0.00011 2.23848 567 H 23 px Ryd( 2p) 0.00020 2.36493 568 H 23 px Ryd( 3p) 0.00007 3.42368 569 H 23 py Ryd( 2p) 0.00024 2.61816 570 H 23 py Ryd( 3p) 0.00005 4.20803 571 H 23 pz Ryd( 2p) 0.00016 2.29229 572 H 23 pz Ryd( 3p) 0.00005 3.31846 573 H 23 dxy Ryd( 3d) 0.00002 4.44755 574 H 23 dxz Ryd( 3d) 0.00002 3.77448 575 H 23 dyz Ryd( 3d) 0.00001 4.41490 576 H 23 dx2y2 Ryd( 3d) 0.00002 4.42157 577 H 23 dz2 Ryd( 3d) 0.00001 3.92959 578 H 24 s Val( 1s) 0.76688 0.04130 579 H 24 s Ryd( 2s) 0.00060 0.96814 580 H 24 s Ryd( 3s) 0.00004 1.76977 581 H 24 px Ryd( 2p) 0.00008 4.07040 582 H 24 px Ryd( 3p) 0.00003 1.41999 583 H 24 py Ryd( 2p) 0.00026 4.36052 584 H 24 py Ryd( 3p) 0.00004 2.27755 585 H 24 pz Ryd( 2p) 0.00010 4.13027 586 H 24 pz Ryd( 3p) 0.00007 1.52219 587 H 24 dxy Ryd( 3d) 0.00002 4.37742 588 H 24 dxz Ryd( 3d) 0.00000 3.72961 589 H 24 dyz Ryd( 3d) 0.00003 4.43905 590 H 24 dx2y2 Ryd( 3d) 0.00003 4.38685 591 H 24 dz2 Ryd( 3d) 0.00001 4.05592 592 H 25 s Val( 1s) 0.76864 0.02829 593 H 25 s Ryd( 2s) 0.00045 0.69961 594 H 25 s Ryd( 3s) 0.00009 2.07727 595 H 25 px Ryd( 2p) 0.00012 2.50944 596 H 25 px Ryd( 3p) 0.00005 3.29960 597 H 25 py Ryd( 2p) 0.00025 2.31158 598 H 25 py Ryd( 3p) 0.00005 3.03004 599 H 25 pz Ryd( 2p) 0.00026 2.67020 600 H 25 pz Ryd( 3p) 0.00011 4.14486 601 H 25 dxy Ryd( 3d) 0.00001 3.72051 602 H 25 dxz Ryd( 3d) 0.00002 4.47453 603 H 25 dyz Ryd( 3d) 0.00001 4.30731 604 H 25 dx2y2 Ryd( 3d) 0.00001 3.67955 605 H 25 dz2 Ryd( 3d) 0.00003 4.72680 606 H 26 s Val( 1s) 0.79374 0.05073 607 H 26 s Ryd( 2s) 0.00065 0.87127 608 H 26 s Ryd( 3s) 0.00002 1.88411 609 H 26 px Ryd( 3p) 0.00007 3.87961 610 H 26 px Ryd( 2p) 0.00008 1.56164 611 H 26 py Ryd( 2p) 0.00030 4.34225 612 H 26 py Ryd( 3p) 0.00001 2.14153 613 H 26 pz Ryd( 2p) 0.00009 3.92038 614 H 26 pz Ryd( 3p) 0.00002 1.64741 615 H 26 dxy Ryd( 3d) 0.00002 4.36639 616 H 26 dxz Ryd( 3d) 0.00000 3.68147 617 H 26 dyz Ryd( 3d) 0.00004 4.37720 618 H 26 dx2y2 Ryd( 3d) 0.00004 4.37682 619 H 26 dz2 Ryd( 3d) 0.00001 4.04947 620 H 27 s Val( 1s) 0.79927 0.04607 621 H 27 s Ryd( 2s) 0.00104 0.86133 622 H 27 s Ryd( 3s) 0.00001 1.99933 623 H 27 px Ryd( 3p) 0.00008 4.07903 624 H 27 px Ryd( 2p) 0.00011 1.52844 625 H 27 py Ryd( 2p) 0.00007 4.04190 626 H 27 py Ryd( 3p) 0.00002 1.50584 627 H 27 pz Ryd( 2p) 0.00032 3.84510 628 H 27 pz Ryd( 3p) 0.00003 2.87328 629 H 27 dxy Ryd( 3d) 0.00000 3.65613 630 H 27 dxz Ryd( 3d) 0.00003 4.39964 631 H 27 dyz Ryd( 3d) 0.00002 4.37482 632 H 27 dx2y2 Ryd( 3d) 0.00001 3.70230 633 H 27 dz2 Ryd( 3d) 0.00009 4.69848 634 H 28 s Val( 1s) 0.80164 0.04455 635 H 28 s Ryd( 2s) 0.00119 0.75545 636 H 28 s Ryd( 3s) 0.00002 2.13701 637 H 28 px Ryd( 2p) 0.00009 3.92710 638 H 28 px Ryd( 3p) 0.00007 1.76958 639 H 28 py Ryd( 2p) 0.00008 3.89063 640 H 28 py Ryd( 3p) 0.00002 1.68916 641 H 28 pz Ryd( 2p) 0.00032 3.60815 642 H 28 pz Ryd( 3p) 0.00002 3.16932 643 H 28 dxy Ryd( 3d) 0.00001 3.66669 644 H 28 dxz Ryd( 3d) 0.00003 4.40278 645 H 28 dyz Ryd( 3d) 0.00002 4.37244 646 H 28 dx2y2 Ryd( 3d) 0.00001 3.71236 647 H 28 dz2 Ryd( 3d) 0.00009 4.70975 648 H 29 s Val( 1s) 0.79217 0.03997 649 H 29 s Ryd( 2s) 0.00117 0.87545 650 H 29 s Ryd( 3s) 0.00003 1.97416 651 H 29 px Ryd( 3p) 0.00011 3.76083 652 H 29 px Ryd( 2p) 0.00011 1.91688 653 H 29 py Ryd( 2p) 0.00008 3.71653 654 H 29 py Ryd( 3p) 0.00003 1.83420 655 H 29 pz Ryd( 2p) 0.00031 3.49014 656 H 29 pz Ryd( 3p) 0.00003 3.36262 657 H 29 dxy Ryd( 3d) 0.00001 3.68182 658 H 29 dxz Ryd( 3d) 0.00002 4.40241 659 H 29 dyz Ryd( 3d) 0.00002 4.36146 660 H 29 dx2y2 Ryd( 3d) 0.00001 3.69315 661 H 29 dz2 Ryd( 3d) 0.00009 4.71620 662 H 30 s Val( 1s) 0.77890 0.03185 663 H 30 s Ryd( 2s) 0.00037 0.84510 664 H 30 s Ryd( 3s) 0.00003 1.85157 665 H 30 px Ryd( 2p) 0.00022 4.32339 666 H 30 px Ryd( 3p) 0.00006 2.06439 667 H 30 py Ryd( 2p) 0.00010 4.05812 668 H 30 py Ryd( 3p) 0.00003 1.43142 669 H 30 pz Ryd( 2p) 0.00018 4.18548 670 H 30 pz Ryd( 3p) 0.00004 1.71801 671 H 30 dxy Ryd( 3d) 0.00002 4.17474 672 H 30 dxz Ryd( 3d) 0.00004 4.46203 673 H 30 dyz Ryd( 3d) 0.00001 3.95910 674 H 30 dx2y2 Ryd( 3d) 0.00002 4.13964 675 H 30 dz2 Ryd( 3d) 0.00001 4.14575 676 H 31 s Val( 1s) 0.77248 0.04476 677 H 31 s Ryd( 2s) 0.00037 0.95794 678 H 31 s Ryd( 3s) 0.00004 1.78563 679 H 31 px Ryd( 2p) 0.00011 4.07596 680 H 31 px Ryd( 3p) 0.00005 1.52725 681 H 31 py Ryd( 2p) 0.00008 3.99510 682 H 31 py Ryd( 3p) 0.00002 1.44150 683 H 31 pz Ryd( 2p) 0.00028 4.42854 684 H 31 pz Ryd( 3p) 0.00002 2.34503 685 H 31 dxy Ryd( 3d) 0.00000 3.73255 686 H 31 dxz Ryd( 3d) 0.00003 4.46034 687 H 31 dyz Ryd( 3d) 0.00002 4.35407 688 H 31 dx2y2 Ryd( 3d) 0.00001 3.73768 689 H 31 dz2 Ryd( 3d) 0.00004 4.67290 690 H 32 s Val( 1s) 0.74657 0.04793 691 H 32 s Ryd( 2s) 0.00085 0.69805 692 H 32 s Ryd( 3s) 0.00003 1.97499 693 H 32 px Ryd( 2p) 0.00013 3.90335 694 H 32 px Ryd( 3p) 0.00006 1.77738 695 H 32 py Ryd( 2p) 0.00015 3.96237 696 H 32 py Ryd( 3p) 0.00003 1.80617 697 H 32 pz Ryd( 2p) 0.00024 4.20063 698 H 32 pz Ryd( 3p) 0.00004 2.06169 699 H 32 dxy Ryd( 3d) 0.00001 3.94156 700 H 32 dxz Ryd( 3d) 0.00003 4.27310 701 H 32 dyz Ryd( 3d) 0.00004 4.36734 702 H 32 dx2y2 Ryd( 3d) 0.00001 3.92505 703 H 32 dz2 Ryd( 3d) 0.00003 4.36051 704 H 33 s Val( 1s) 0.55936 0.07558 705 H 33 s Ryd( 2s) 0.00076 1.10146 706 H 33 s Ryd( 3s) 0.00017 1.84830 707 H 33 px Ryd( 2p) 0.00041 3.29178 708 H 33 px Ryd( 3p) 0.00012 3.56995 709 H 33 py Ryd( 3p) 0.00016 2.53041 710 H 33 py Ryd( 2p) 0.00027 3.12479 711 H 33 pz Ryd( 2p) 0.00036 2.98526 712 H 33 pz Ryd( 3p) 0.00010 3.42030 713 H 33 dxy Ryd( 3d) 0.00001 4.30391 714 H 33 dxz Ryd( 3d) 0.00002 4.39352 715 H 33 dyz Ryd( 3d) 0.00001 3.78357 716 H 33 dx2y2 Ryd( 3d) 0.00001 4.22670 717 H 33 dz2 Ryd( 3d) 0.00002 4.13023 Population inversion found on atom C 7 Population inversion found on atom C 9 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom C 15 Population inversion found on atom H 16 Population inversion found on atom H 17 Population inversion found on atom H 18 Population inversion found on atom H 19 Population inversion found on atom H 20 Population inversion found on atom H 21 Population inversion found on atom H 22 Population inversion found on atom H 24 Population inversion found on atom H 26 Population inversion found on atom H 27 Population inversion found on atom H 28 Population inversion found on atom H 29 Population inversion found on atom H 30 Population inversion found on atom H 31 Population inversion found on atom H 32 Population inversion found on atom H 33 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.60796 1.99999 4.59797 0.01000 6.60796 C 2 -0.39636 1.99999 4.38500 0.01137 6.39636 C 3 -0.39933 1.99999 4.38571 0.01362 6.39933 C 4 -0.24492 1.99999 4.22819 0.01674 6.24492 N 5 -0.37786 1.99999 5.34722 0.03065 7.37786 N 6 -0.39338 1.99999 5.37476 0.01862 7.39338 C 7 0.17808 1.99999 3.80252 0.01941 5.82192 C 8 -0.66039 1.99999 4.64701 0.01339 6.66039 C 9 0.36279 1.99999 3.60684 0.03039 5.63721 O 10 -0.71498 2.00000 6.69470 0.02028 8.71498 C 11 -0.14909 1.99999 4.12831 0.02079 6.14909 C 12 0.08811 1.99999 3.88848 0.02342 5.91189 C 13 -0.00737 1.99999 3.99248 0.01490 6.00737 C 14 -0.64418 1.99999 4.63273 0.01146 6.64418 C 15 -0.06400 1.99999 4.04293 0.02108 6.06400 H 16 0.20252 0.00000 0.79612 0.00136 0.79748 H 17 0.23463 0.00000 0.76409 0.00128 0.76537 H 18 0.21081 0.00000 0.78814 0.00106 0.78919 H 19 0.19624 0.00000 0.80197 0.00179 0.80376 H 20 0.20793 0.00000 0.79020 0.00186 0.79207 H 21 0.16552 0.00000 0.83113 0.00335 0.83448 H 22 0.25189 0.00000 0.74652 0.00159 0.74811 H 23 0.15715 0.00000 0.83827 0.00458 0.84285 H 24 0.23181 0.00000 0.76688 0.00131 0.76819 H 25 0.22989 0.00000 0.76864 0.00147 0.77011 H 26 0.20491 0.00000 0.79374 0.00135 0.79509 H 27 0.19888 0.00000 0.79927 0.00185 0.80112 H 28 0.19639 0.00000 0.80164 0.00198 0.80361 H 29 0.20582 0.00000 0.79217 0.00201 0.79418 H 30 0.21996 0.00000 0.77890 0.00114 0.78004 H 31 0.22646 0.00000 0.77248 0.00107 0.77354 H 32 0.25179 0.00000 0.74657 0.00164 0.74821 H 33 0.43822 0.00000 0.55936 0.00242 0.56178 ==================================================================== * Total * 0.00000 29.99982 81.69095 0.30923 112.00000 Natural Population --------------------------------------------------------- Core 29.99982 ( 99.9994% of 30) Valence 81.69095 ( 99.6231% of 82) Natural Minimal Basis 111.69077 ( 99.7239% of 112) Natural Rydberg Basis 0.30923 ( 0.2761% of 112) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.49)3d( 0.01) C 2 [core]2s( 1.05)2p( 3.33) C 3 [core]2s( 1.06)2p( 3.33) C 4 [core]2s( 1.04)2p( 3.19)3p( 0.01) N 5 [core]2s( 1.40)2p( 3.95)3p( 0.01)3d( 0.02) N 6 [core]2s( 1.23)2p( 4.14)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.92)2p( 2.88)3p( 0.01) C 8 [core]2s( 1.12)2p( 3.53)3d( 0.01) C 9 [core]2s( 0.85)2p( 2.76)3s( 0.01)3p( 0.01)3d( 0.01) O 10 [core]2s( 1.71)2p( 4.99)3p( 0.01)3d( 0.01) C 11 [core]2s( 0.95)2p( 3.18)3p( 0.01) C 12 [core]2s( 0.95)2p( 2.94)3s( 0.01)3p( 0.01) C 13 [core]2s( 0.92)2p( 3.07)3p( 0.01) C 14 [core]2s( 1.11)2p( 3.52)3d( 0.01) C 15 [core]2s( 0.94)2p( 3.10)3p( 0.01) H 16 1s( 0.80) H 17 1s( 0.76) H 18 1s( 0.79) H 19 1s( 0.80) H 20 1s( 0.79) H 21 1s( 0.83) H 22 1s( 0.75) H 23 1s( 0.84) H 24 1s( 0.77) H 25 1s( 0.77) H 26 1s( 0.79) H 27 1s( 0.80) H 28 1s( 0.80) H 29 1s( 0.79) H 30 1s( 0.78) H 31 1s( 0.77) H 32 1s( 0.75) H 33 1s( 0.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 106.41941 5.58059 15 32 0 9 7 6 2 2 1.88 109.10614 2.89386 15 36 0 5 2 3 3 2 1.83 109.10614 2.89386 15 36 0 5 2 3 4 2 1.71 109.10614 2.89386 15 36 0 5 2 3 5 2 1.69 109.10614 2.89386 15 36 0 5 2 3 6 2 1.68 109.71625 2.28375 15 37 0 4 1 3 7 2 1.65 109.71625 2.28375 15 37 0 4 1 3 8 2 1.59 109.32997 2.67003 15 36 0 5 1 3 9 2 1.55 109.32997 2.67003 15 36 0 5 1 3 10 2 1.48 109.76200 2.23800 15 37 0 4 0 3 11 2 1.44 108.78469 3.21531 15 35 0 6 0 4 12 2 1.48 109.76200 2.23800 15 37 0 4 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 29.99982 ( 99.999% of 30) Valence Lewis 79.76217 ( 97.271% of 82) ================== ============================= Total Lewis 109.76200 ( 98.002% of 112) ----------------------------------------------------- Valence non-Lewis 2.07232 ( 1.850% of 112) Rydberg non-Lewis 0.16568 ( 0.148% of 112) ================== ============================= Total non-Lewis 2.23800 ( 1.998% of 112) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2. (1.99999) CR ( 1) C 2 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 0.0000 3. (1.99999) CR ( 1) C 3 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 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) N 6 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 0.0000 7. (1.99999) CR ( 1) C 7 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 0.0000 8. (1.99999) CR ( 1) C 8 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 0.0000 9. (1.99999) CR ( 1) C 9 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 0.0000 10. (2.00000) CR ( 1) O 10 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 0.0000 11. (1.99999) CR ( 1) C 11 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 0.0000 12. (1.99999) CR ( 1) C 12 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 0.0000 13. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 1) C 15 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 0.0000 16. (1.90854) LP ( 1) N 5 s( 33.31%)p 2.00( 66.52%)d 0.01( 0.17%) f 0.00( 0.00%) 0.0000 0.5769 0.0155 -0.0018 0.0000 -0.1008 -0.0050 -0.0009 0.7753 0.0292 0.0054 -0.2304 -0.0041 -0.0021 0.0077 -0.0004 -0.0029 0.0015 0.0213 -0.0005 0.0314 -0.0015 0.0146 -0.0003 0.0012 0.0006 0.0000 0.0022 -0.0025 -0.0010 -0.0002 17. (1.98054) LP ( 1) O 10 s( 62.66%)p 0.60( 37.28%)d 0.00( 0.05%) f 0.00( 0.00%) 0.0000 0.7916 -0.0019 0.0005 -0.0001 0.0862 -0.0013 -0.0006 0.1245 -0.0002 -0.0010 -0.5915 0.0006 0.0050 -0.0001 0.0002 0.0056 0.0001 0.0086 0.0002 -0.0008 0.0000 -0.0207 -0.0005 -0.0017 0.0006 0.0008 0.0003 -0.0005 -0.0002 0.0000 18. (1.88566) LP ( 2) O 10 s( 0.07%)p99.99( 99.77%)d 2.28( 0.16%) f 0.09( 0.01%) 0.0000 0.0262 -0.0007 -0.0001 0.0000 -0.9004 -0.0112 0.0007 0.4323 0.0054 -0.0002 -0.0052 0.0000 0.0000 0.0053 0.0001 -0.0346 0.0003 0.0162 -0.0001 0.0090 -0.0004 -0.0008 0.0001 0.0001 -0.0067 0.0031 0.0020 0.0017 0.0004 -0.0012 19. (1.59739) LP ( 3) O 10 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.22%) f 0.00( 0.01%) 0.0000 0.0047 -0.0019 -0.0002 0.0000 -0.4185 -0.0013 0.0002 -0.8749 -0.0030 0.0001 -0.2388 -0.0015 0.0006 0.0100 -0.0002 -0.0179 -0.0002 -0.0376 -0.0003 -0.0056 -0.0003 -0.0192 -0.0002 -0.0047 -0.0030 -0.0060 -0.0018 0.0021 0.0013 0.0004 20. (1.99112) BD ( 1) C 1- C 2 ( 49.63%) 0.7045* C 1 s( 29.65%)p 2.37( 70.20%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0000 0.5443 -0.0167 0.0000 -0.0001 -0.6958 0.0050 -0.0018 -0.4083 0.0051 0.0019 -0.2260 0.0033 0.0016 0.0229 -0.0006 0.0120 -0.0003 0.0081 0.0005 0.0148 0.0002 -0.0147 -0.0001 0.0108 0.0046 0.0012 -0.0019 -0.0022 -0.0002 -0.0129 ( 50.37%) 0.7097* C 2 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.5297 -0.0252 -0.0005 -0.0002 0.7086 -0.0142 0.0091 0.4064 0.0019 -0.0019 0.2241 0.0027 -0.0017 0.0185 -0.0005 0.0108 0.0000 0.0075 0.0016 0.0075 -0.0019 -0.0098 0.0002 -0.0099 -0.0035 -0.0004 0.0003 0.0016 -0.0002 0.0102 21. (1.99041) BD ( 1) C 1- H 16 ( 60.26%) 0.7763* C 1 s( 23.44%)p 3.26( 76.39%)d 0.01( 0.15%) f 0.00( 0.02%) 0.0000 0.4841 0.0062 0.0002 0.0000 0.0937 -0.0058 -0.0036 0.0038 -0.0028 -0.0011 0.8689 0.0015 0.0027 0.0000 0.0006 0.0047 -0.0009 -0.0009 -0.0007 0.0006 0.0004 0.0378 -0.0004 0.0115 0.0033 0.0002 0.0008 0.0018 0.0006 -0.0071 ( 39.74%) 0.6304* H 16 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0020 0.0000 -0.0027 0.0000 -0.0003 -0.0001 -0.0196 0.0009 0.0001 0.0023 0.0002 0.0001 0.0087 22. (1.98934) BD ( 1) C 1- H 18 ( 60.54%) 0.7780* C 1 s( 23.35%)p 3.27( 76.48%)d 0.01( 0.15%) f 0.00( 0.02%) 0.0000 0.4832 0.0031 -0.0002 0.0000 0.7103 0.0034 -0.0065 -0.3765 -0.0054 -0.0013 -0.3440 -0.0039 -0.0008 -0.0250 -0.0011 -0.0218 -0.0012 0.0116 0.0015 0.0119 -0.0017 -0.0082 0.0008 0.0102 0.0002 -0.0003 -0.0011 0.0032 0.0019 -0.0092 ( 39.46%) 0.6282* H 18 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0008 -0.0001 0.0176 0.0016 -0.0092 -0.0009 -0.0085 -0.0008 -0.0055 -0.0052 0.0027 0.0041 -0.0025 23. (1.99038) BD ( 1) C 1- H 26 ( 60.38%) 0.7771* C 1 s( 23.49%)p 3.25( 76.35%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4847 0.0061 0.0001 0.0001 -0.0206 -0.0063 -0.0036 0.8303 0.0001 0.0012 -0.2712 -0.0023 -0.0014 -0.0039 -0.0011 0.0014 0.0010 -0.0200 -0.0017 -0.0282 0.0011 -0.0132 0.0001 0.0099 0.0012 -0.0022 0.0018 0.0011 -0.0005 -0.0095 ( 39.62%) 0.6294* H 26 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0020 -0.0001 0.0000 0.0001 -0.0186 0.0006 0.0062 -0.0001 0.0001 0.0001 -0.0048 -0.0067 -0.0027 24. (1.98399) BD ( 1) C 2- C 3 ( 49.82%) 0.7059* C 2 s( 28.04%)p 2.56( 71.85%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 0.5294 -0.0099 -0.0001 0.0003 -0.7001 0.0069 -0.0026 0.3518 0.0022 0.0027 0.3234 0.0013 0.0010 -0.0156 0.0015 -0.0151 0.0006 0.0086 0.0010 0.0138 0.0002 -0.0096 -0.0009 -0.0111 0.0001 -0.0002 0.0024 -0.0034 -0.0025 0.0109 ( 50.18%) 0.7083* C 3 s( 28.03%)p 2.56( 71.86%)d 0.00( 0.09%) f 0.00( 0.03%) 0.0000 0.5292 -0.0160 -0.0011 -0.0003 0.7010 -0.0064 0.0084 -0.3522 -0.0023 -0.0007 -0.3209 -0.0003 -0.0001 -0.0176 0.0000 -0.0156 0.0002 0.0101 0.0019 0.0109 -0.0010 -0.0089 -0.0007 0.0113 0.0001 0.0002 -0.0018 0.0034 0.0026 -0.0106 25. (1.97970) BD ( 1) C 2- H 19 ( 60.00%) 0.7746* C 2 s( 21.91%)p 3.56( 77.95%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4678 0.0164 0.0002 -0.0001 0.0510 0.0002 0.0035 -0.8417 -0.0067 0.0025 0.2613 0.0056 -0.0036 -0.0021 0.0007 0.0008 -0.0002 -0.0194 -0.0035 -0.0252 0.0018 -0.0131 -0.0001 -0.0098 -0.0017 0.0018 -0.0008 -0.0004 -0.0014 0.0090 ( 40.00%) 0.6324* H 19 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0034 0.0000 -0.0012 0.0002 0.0183 -0.0031 -0.0057 0.0019 -0.0011 0.0004 -0.0050 -0.0077 -0.0034 26. (1.97933) BD ( 1) C 2- H 27 ( 60.13%) 0.7754* C 2 s( 21.96%)p 3.55( 77.90%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4684 0.0164 0.0003 -0.0001 -0.0614 -0.0017 0.0026 -0.0168 0.0026 -0.0025 -0.8802 -0.0085 0.0037 0.0000 -0.0001 0.0054 0.0010 -0.0008 -0.0017 0.0026 0.0021 0.0344 0.0001 -0.0109 -0.0016 -0.0007 -0.0007 -0.0005 -0.0011 0.0078 ( 39.87%) 0.6315* H 27 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9997 -0.0035 0.0000 0.0015 -0.0004 0.0005 0.0004 0.0195 -0.0036 0.0001 0.0013 0.0007 0.0000 0.0099 27. (1.97715) BD ( 1) C 3- C 4 ( 49.62%) 0.7044* C 3 s( 27.12%)p 2.68( 72.75%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0000 0.5205 -0.0151 -0.0001 -0.0002 -0.7074 0.0063 -0.0058 -0.4194 -0.0023 0.0001 -0.2262 -0.0022 0.0000 0.0228 0.0008 0.0122 0.0004 0.0077 0.0011 0.0114 -0.0008 -0.0124 0.0001 0.0102 0.0039 0.0008 -0.0010 -0.0014 -0.0002 -0.0113 ( 50.38%) 0.7098* C 4 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.5325 -0.0115 -0.0028 0.0002 0.7000 -0.0030 0.0053 0.4152 0.0035 0.0046 0.2298 0.0013 0.0037 0.0213 0.0012 0.0109 0.0007 0.0057 -0.0004 0.0104 0.0014 -0.0106 -0.0011 -0.0100 -0.0034 -0.0012 0.0011 0.0018 0.0001 0.0114 28. (1.97909) BD ( 1) C 3- H 20 ( 60.58%) 0.7783* C 3 s( 22.51%)p 3.44( 77.36%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4742 0.0133 0.0002 0.0001 -0.0608 0.0020 0.0007 0.8353 0.0051 -0.0012 -0.2686 -0.0057 0.0040 -0.0038 0.0004 0.0012 -0.0002 -0.0198 -0.0030 -0.0237 0.0026 -0.0129 0.0002 0.0100 0.0015 -0.0017 0.0007 0.0007 0.0013 -0.0091 ( 39.42%) 0.6279* H 20 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0038 0.0000 0.0016 0.0017 -0.0184 0.0018 0.0061 -0.0015 -0.0009 0.0004 -0.0051 -0.0075 -0.0032 29. (1.98022) BD ( 1) C 3- H 28 ( 60.04%) 0.7748* C 3 s( 22.34%)p 3.47( 77.52%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 0.4724 0.0144 0.0011 0.0001 0.0553 0.0004 0.0007 0.0185 -0.0044 0.0030 0.8785 0.0048 -0.0067 0.0006 0.0002 0.0034 0.0000 -0.0012 -0.0023 0.0036 0.0026 0.0339 -0.0009 0.0108 0.0016 0.0009 0.0007 0.0009 0.0014 -0.0079 ( 39.96%) 0.6322* H 28 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9997 -0.0039 -0.0001 -0.0013 0.0009 -0.0008 -0.0014 -0.0195 0.0030 0.0002 0.0013 0.0005 0.0001 0.0095 30. (1.97772) BD ( 1) C 4- N 5 ( 42.25%) 0.6500* C 4 s( 26.43%)p 2.78( 73.51%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.5130 -0.0334 0.0020 -0.0006 -0.7101 0.0246 -0.0037 0.3701 -0.0166 -0.0006 0.3048 0.0030 -0.0038 -0.0082 0.0113 -0.0118 0.0021 0.0043 -0.0038 0.0081 -0.0040 -0.0050 0.0040 -0.0084 0.0002 -0.0002 0.0002 -0.0012 -0.0015 0.0081 ( 57.75%) 0.7600* N 5 s( 27.55%)p 2.62( 72.07%)d 0.01( 0.36%) f 0.00( 0.02%) 0.0000 0.5248 -0.0108 0.0034 -0.0005 0.6985 -0.0088 -0.0013 -0.3848 -0.0103 0.0094 -0.2902 0.0158 -0.0004 -0.0482 -0.0016 -0.0174 0.0003 0.0102 0.0018 0.0040 0.0015 -0.0292 0.0008 0.0053 -0.0016 0.0014 -0.0096 0.0069 0.0043 -0.0063 31. (1.98590) BD ( 1) C 4- H 21 ( 59.18%) 0.7693* C 4 s( 23.33%)p 3.28( 76.54%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.4826 0.0194 0.0023 0.0002 0.0343 -0.0043 -0.0012 -0.8292 -0.0064 0.0064 0.2766 0.0093 -0.0052 -0.0036 -0.0011 0.0015 0.0008 -0.0183 -0.0029 -0.0235 0.0020 -0.0128 -0.0009 -0.0097 -0.0012 0.0016 -0.0013 -0.0011 -0.0013 0.0092 ( 40.82%) 0.6389* H 21 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9997 -0.0083 0.0002 -0.0016 0.0006 0.0183 -0.0049 -0.0047 0.0032 -0.0007 0.0001 -0.0045 -0.0064 -0.0027 32. (1.96644) BD ( 1) C 4- H 29 ( 60.40%) 0.7772* C 4 s( 21.96%)p 3.55( 77.88%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 0.4683 0.0177 -0.0014 -0.0001 -0.0527 0.0016 -0.0044 -0.0235 0.0039 -0.0033 -0.8805 -0.0139 -0.0024 0.0005 0.0003 0.0029 -0.0010 -0.0005 -0.0007 0.0017 0.0009 0.0361 0.0032 -0.0109 -0.0011 -0.0007 -0.0005 -0.0010 -0.0008 0.0079 ( 39.60%) 0.6293* H 29 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9997 -0.0044 0.0000 0.0012 0.0009 0.0005 0.0000 0.0191 -0.0051 0.0002 0.0006 0.0008 0.0001 0.0094 33. (1.99044) BD ( 1) N 5- C 12 ( 58.38%) 0.7640* N 5 s( 38.78%)p 1.57( 60.71%)d 0.01( 0.49%) f 0.00( 0.02%) 0.0000 0.6225 -0.0165 -0.0004 0.0005 -0.5267 0.0210 -0.0041 -0.4119 0.0030 0.0068 0.3990 -0.0164 -0.0042 0.0368 0.0027 -0.0420 0.0018 -0.0417 0.0002 -0.0070 0.0000 -0.0051 0.0010 -0.0050 -0.0041 -0.0019 0.0038 0.0101 0.0004 -0.0063 ( 41.62%) 0.6452* C 12 s( 36.22%)p 1.76( 63.65%)d 0.00( 0.08%) f 0.00( 0.05%) 0.0000 0.5999 -0.0483 -0.0024 -0.0007 0.4342 -0.0271 0.0086 0.4058 -0.0282 0.0025 -0.5303 0.0206 -0.0081 0.0108 -0.0116 -0.0147 0.0073 -0.0136 0.0098 0.0010 0.0013 0.0009 -0.0022 0.0077 0.0075 0.0060 -0.0043 -0.0154 -0.0044 0.0090 34. (1.94325) BD ( 2) N 5- C 12 ( 56.87%) 0.7541* N 5 s( 0.19%)p99.99( 99.51%)d 1.54( 0.29%) f 0.09( 0.02%) 0.0000 0.0433 0.0027 0.0000 0.0000 0.4679 -0.0054 0.0015 0.2771 -0.0026 -0.0007 0.8362 -0.0109 -0.0019 -0.0237 -0.0020 0.0041 -0.0021 -0.0332 0.0000 0.0126 -0.0022 0.0321 0.0041 0.0029 -0.0110 -0.0055 -0.0006 -0.0020 0.0004 0.0023 ( 43.13%) 0.6568* C 12 s( 0.20%)p99.99( 99.69%)d 0.40( 0.08%) f 0.20( 0.04%) 0.0000 0.0442 0.0023 -0.0027 -0.0001 0.5352 0.0085 0.0085 0.3584 0.0029 0.0057 0.7625 0.0161 0.0069 0.0142 0.0003 0.0052 0.0027 0.0065 0.0004 0.0040 0.0016 -0.0222 -0.0004 0.0014 -0.0148 -0.0074 -0.0032 -0.0098 0.0011 0.0006 35. (1.98915) BD ( 1) N 6- C 7 ( 62.04%) 0.7876* N 6 s( 37.45%)p 1.66( 62.27%)d 0.01( 0.24%) f 0.00( 0.03%) 0.0000 0.6120 0.0013 -0.0013 0.0000 0.0946 -0.0077 -0.0024 0.1896 -0.0055 -0.0007 -0.7600 -0.0076 0.0051 -0.0021 0.0012 -0.0162 0.0021 -0.0177 0.0005 0.0032 -0.0013 0.0425 -0.0015 -0.0135 0.0042 0.0105 0.0006 -0.0002 0.0005 -0.0004 ( 37.96%) 0.6161* C 7 s( 30.55%)p 2.27( 69.36%)d 0.00( 0.07%) f 0.00( 0.03%) 0.0000 0.5519 -0.0285 0.0060 -0.0003 -0.0992 0.0139 0.0051 -0.1953 0.0032 0.0006 0.8026 -0.0300 0.0152 -0.0022 -0.0055 0.0004 -0.0069 -0.0092 0.0044 0.0004 0.0024 0.0149 0.0167 0.0128 -0.0047 -0.0094 -0.0007 0.0005 -0.0001 -0.0003 36. (1.88055) BD ( 2) N 6- C 7 ( 68.32%) 0.8266* N 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) f 0.00( 0.04%) 0.0000 0.0005 0.0001 -0.0002 0.0000 -0.4533 -0.0005 -0.0066 -0.8496 -0.0011 -0.0086 -0.2680 -0.0020 -0.0041 -0.0066 0.0004 0.0051 0.0013 0.0132 0.0013 -0.0021 0.0013 0.0072 0.0009 -0.0087 -0.0054 -0.0081 -0.0071 0.0072 -0.0119 -0.0006 ( 31.68%) 0.5628* C 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0000 0.0005 0.0004 -0.0002 0.0000 -0.4503 0.0045 0.0038 -0.8524 0.0031 -0.0025 -0.2632 0.0043 -0.0031 0.0032 -0.0019 0.0129 -0.0015 -0.0226 0.0016 -0.0095 -0.0025 -0.0127 -0.0018 -0.0036 -0.0009 -0.0035 -0.0030 0.0071 -0.0152 -0.0027 37. (1.98748) BD ( 1) N 6- C 15 ( 62.54%) 0.7908* N 6 s( 36.57%)p 1.73( 63.19%)d 0.01( 0.20%) f 0.00( 0.03%) 0.0000 0.6047 -0.0097 0.0001 -0.0001 0.5106 -0.0082 -0.0044 -0.4132 0.0023 0.0038 0.4472 0.0201 0.0005 -0.0312 0.0029 0.0223 0.0007 -0.0207 0.0006 0.0112 -0.0019 -0.0033 0.0004 -0.0054 0.0041 -0.0045 0.0018 -0.0130 -0.0033 -0.0086 ( 37.46%) 0.6121* C 15 s( 29.68%)p 2.37( 70.21%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 0.5439 -0.0315 0.0010 -0.0006 -0.5514 0.0457 0.0087 0.4368 -0.0256 -0.0034 -0.4522 0.0041 -0.0004 -0.0130 0.0079 0.0100 -0.0128 -0.0132 0.0051 0.0035 -0.0009 0.0064 0.0073 0.0056 -0.0016 0.0029 -0.0028 0.0120 0.0032 0.0089 38. (1.98305) BD ( 1) N 6- H 33 ( 72.44%) 0.8511* N 6 s( 25.73%)p 2.88( 74.13%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.5072 0.0079 0.0014 0.0002 -0.7232 0.0129 0.0039 0.2649 0.0052 -0.0030 0.3846 -0.0025 -0.0010 -0.0177 0.0010 -0.0204 -0.0022 0.0054 0.0022 0.0184 0.0002 -0.0048 -0.0019 -0.0029 -0.0026 -0.0014 0.0088 -0.0044 -0.0041 0.0109 ( 27.56%) 0.5249* H 33 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 0.9995 -0.0049 -0.0012 -0.0250 0.0078 0.0094 -0.0030 0.0129 -0.0039 -0.0016 -0.0025 0.0012 0.0019 -0.0013 39. (1.98394) BD ( 1) C 7- C 8 ( 51.15%) 0.7152* C 7 s( 34.66%)p 1.88( 65.26%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.5887 -0.0054 -0.0048 0.0002 -0.5786 -0.0008 -0.0078 0.4215 -0.0011 -0.0086 -0.3742 -0.0029 0.0028 -0.0137 -0.0002 -0.0090 0.0028 -0.0075 0.0000 0.0057 0.0011 -0.0033 -0.0027 0.0074 -0.0024 0.0021 -0.0022 0.0133 0.0027 0.0121 ( 48.85%) 0.6989* C 8 s( 28.20%)p 2.54( 71.58%)d 0.01( 0.19%) f 0.00( 0.03%) 0.0000 0.5309 -0.0110 0.0007 0.0000 0.5979 -0.0087 -0.0023 -0.4376 -0.0057 0.0025 0.4081 0.0096 -0.0023 -0.0273 0.0000 0.0270 0.0002 -0.0197 0.0001 0.0077 0.0004 -0.0052 -0.0002 -0.0046 -0.0023 -0.0035 0.0071 -0.0118 -0.0044 -0.0044 40. (1.97771) BD ( 1) C 7- C 9 ( 52.25%) 0.7228* C 7 s( 34.76%)p 1.87( 65.14%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 0.5893 0.0188 -0.0009 -0.0001 0.6716 0.0094 0.0074 -0.2373 -0.0087 0.0049 -0.3791 0.0109 -0.0004 -0.0118 -0.0030 0.0148 0.0005 0.0050 -0.0007 0.0134 0.0021 -0.0059 0.0011 0.0075 0.0040 -0.0016 -0.0115 0.0060 0.0051 -0.0096 ( 47.75%) 0.6910* C 9 s( 31.71%)p 2.15( 68.14%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0000 0.5626 0.0226 0.0027 0.0001 -0.6934 -0.0064 -0.0072 0.2371 0.0003 0.0029 0.3798 0.0069 -0.0068 -0.0097 0.0006 -0.0272 -0.0039 0.0090 0.0005 0.0161 0.0009 -0.0027 0.0031 -0.0060 -0.0032 -0.0005 0.0105 -0.0072 -0.0054 0.0088 41. (1.97064) BD ( 1) C 8- H 22 ( 62.42%) 0.7901* C 8 s( 23.69%)p 3.21( 76.15%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 0.4867 0.0030 -0.0001 0.0001 0.3221 0.0065 -0.0037 0.7561 -0.0029 0.0031 -0.2933 -0.0026 -0.0001 0.0244 -0.0006 -0.0072 -0.0013 -0.0160 -0.0013 -0.0137 -0.0022 -0.0152 0.0018 0.0011 -0.0038 -0.0034 0.0092 -0.0082 -0.0042 -0.0030 ( 37.58%) 0.6130* H 22 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0026 -0.0001 0.0071 -0.0019 0.0175 -0.0002 -0.0062 0.0034 0.0040 -0.0013 -0.0046 -0.0043 -0.0024 42. (1.98724) BD ( 1) C 8- H 30 ( 60.94%) 0.7807* C 8 s( 24.34%)p 3.10( 75.50%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4933 0.0026 -0.0003 -0.0002 -0.6700 0.0021 -0.0042 0.1720 0.0042 0.0029 0.5256 -0.0101 -0.0044 -0.0077 -0.0007 -0.0310 -0.0013 0.0030 0.0025 0.0159 0.0008 0.0106 -0.0037 -0.0024 -0.0039 -0.0038 0.0084 -0.0088 -0.0048 0.0014 ( 39.06%) 0.6250* H 30 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0009 -0.0002 0.0149 0.0031 -0.0036 -0.0026 -0.0125 0.0036 -0.0028 -0.0063 0.0012 0.0042 0.0005 43. (1.97047) BD ( 1) C 8- H 32 ( 62.42%) 0.7900* C 8 s( 23.69%)p 3.21( 76.15%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 0.4867 0.0033 -0.0001 0.0001 -0.2955 0.0007 -0.0060 -0.4528 0.0075 0.0018 -0.6849 0.0007 -0.0009 0.0080 0.0016 0.0140 0.0011 0.0296 -0.0005 -0.0096 0.0014 0.0114 0.0020 -0.0017 -0.0069 -0.0054 0.0051 -0.0089 -0.0040 -0.0014 ( 37.58%) 0.6131* H 32 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0027 -0.0001 -0.0075 -0.0018 -0.0108 0.0000 -0.0152 -0.0038 0.0021 0.0044 0.0052 -0.0010 0.0038 44. (1.99300) BD ( 1) C 9- O 10 ( 37.58%) 0.6131* C 9 s( 33.44%)p 1.99( 66.43%)d 0.00( 0.09%) f 0.00( 0.03%) 0.0000 0.5761 -0.0500 -0.0058 -0.0005 0.0962 -0.0064 0.0017 0.1793 -0.0107 -0.0015 -0.7876 0.0493 -0.0004 -0.0016 -0.0043 -0.0012 0.0051 -0.0068 0.0084 0.0004 0.0028 0.0130 -0.0244 -0.0147 0.0041 0.0091 0.0015 -0.0014 -0.0002 0.0000 ( 62.42%) 0.7900* O 10 s( 37.17%)p 1.68( 62.31%)d 0.01( 0.51%) f 0.00( 0.01%) 0.0000 0.6096 0.0044 -0.0012 0.0003 -0.0696 0.0028 -0.0008 -0.1726 0.0057 -0.0020 0.7666 -0.0276 0.0076 0.0032 0.0002 -0.0120 0.0002 -0.0265 0.0002 -0.0030 -0.0002 0.0654 -0.0002 0.0071 -0.0016 -0.0041 -0.0010 0.0011 0.0003 0.0001 45. (1.97434) BD ( 1) C 9- C 11 ( 48.46%) 0.6961* C 9 s( 34.91%)p 1.86( 64.97%)d 0.00( 0.09%) f 0.00( 0.04%) 0.0000 0.5906 0.0173 -0.0002 0.0003 0.5691 -0.0020 0.0038 -0.3958 -0.0020 0.0035 0.4111 0.0091 -0.0083 -0.0147 0.0004 0.0211 0.0009 -0.0147 -0.0020 0.0018 -0.0021 0.0011 0.0035 -0.0060 0.0037 -0.0044 0.0038 -0.0137 -0.0033 -0.0084 ( 51.54%) 0.7179* C 11 s( 33.02%)p 2.02( 66.86%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 0.5746 0.0069 0.0012 0.0001 -0.5259 -0.0072 0.0026 0.4338 0.0038 0.0031 -0.4514 0.0049 0.0011 -0.0179 0.0015 0.0149 -0.0036 -0.0107 0.0033 0.0084 0.0019 -0.0035 -0.0014 0.0063 -0.0051 0.0048 -0.0017 0.0148 0.0035 0.0105 46. (1.48438) BD ( 2) C 9- C 11 ( 42.13%) 0.6491* C 9 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.10%) f 0.00( 0.04%) 0.0000 -0.0038 -0.0006 -0.0006 0.0003 0.4290 0.0031 0.0035 0.8679 0.0125 0.0020 0.2472 0.0020 0.0003 -0.0036 -0.0063 0.0118 0.0059 0.0191 0.0127 0.0067 -0.0003 0.0128 0.0083 0.0084 0.0047 0.0092 0.0047 -0.0074 0.0100 0.0014 ( 57.87%) 0.7607* C 11 s( 0.01%)p99.99( 99.91%)d 3.02( 0.04%) f 4.10( 0.05%) 0.0000 0.0107 -0.0015 0.0006 0.0000 0.4546 0.0026 0.0036 0.8409 0.0078 -0.0024 0.2920 -0.0015 -0.0019 -0.0133 -0.0020 -0.0003 0.0010 0.0061 0.0028 -0.0098 0.0005 0.0045 0.0027 0.0071 0.0030 0.0066 0.0059 -0.0092 0.0159 0.0013 47. (1.97777) BD ( 1) C 11- C 12 ( 51.39%) 0.7169* C 11 s( 31.90%)p 2.13( 68.00%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 0.5648 -0.0056 0.0009 -0.0003 0.6990 -0.0035 -0.0046 -0.2641 0.0050 -0.0033 -0.3487 0.0047 -0.0010 -0.0144 0.0019 -0.0104 0.0054 0.0034 -0.0026 0.0145 -0.0025 -0.0029 0.0035 0.0062 0.0007 0.0000 -0.0111 0.0069 0.0064 -0.0128 ( 48.61%) 0.6972* C 12 s( 33.96%)p 1.94( 65.89%)d 0.00( 0.11%) f 0.00( 0.04%) 0.0000 0.5828 0.0037 -0.0032 0.0000 -0.6901 -0.0024 -0.0001 0.2886 0.0045 -0.0013 0.3150 0.0017 -0.0042 -0.0185 -0.0043 -0.0166 -0.0043 0.0086 0.0019 0.0155 0.0029 -0.0092 -0.0020 -0.0093 0.0010 -0.0010 0.0130 -0.0078 -0.0073 0.0080 48. (1.97366) BD ( 1) C 11- C 13 ( 50.00%) 0.7071* C 11 s( 34.92%)p 1.86( 64.94%)d 0.00( 0.10%) f 0.00( 0.04%) 0.0000 0.5909 -0.0039 -0.0024 0.0000 -0.1649 -0.0020 0.0009 -0.1847 0.0003 0.0001 0.7668 -0.0036 -0.0052 -0.0033 -0.0029 -0.0118 0.0000 -0.0135 0.0015 0.0028 0.0016 0.0243 -0.0053 0.0151 -0.0085 -0.0114 0.0010 0.0007 -0.0016 0.0001 ( 50.00%) 0.7071* C 13 s( 34.62%)p 1.88( 65.24%)d 0.00( 0.09%) f 0.00( 0.05%) 0.0000 0.5884 0.0053 -0.0004 0.0003 0.1571 -0.0106 0.0006 0.1644 0.0017 -0.0031 -0.7749 0.0050 0.0026 -0.0031 -0.0037 -0.0064 -0.0013 -0.0139 -0.0011 0.0016 0.0018 0.0251 -0.0024 -0.0154 0.0113 0.0106 -0.0015 -0.0009 0.0005 0.0016 49. (1.98065) BD ( 1) C 12- H 23 ( 59.28%) 0.7699* C 12 s( 29.71%)p 2.36( 70.15%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0000 0.5441 0.0325 0.0053 0.0004 0.2155 0.0120 0.0001 -0.7872 -0.0112 0.0134 0.1870 0.0040 -0.0047 -0.0111 -0.0004 -0.0003 -0.0063 -0.0140 -0.0054 -0.0213 -0.0013 -0.0118 -0.0020 -0.0068 -0.0033 0.0068 -0.0107 0.0003 -0.0066 0.0084 ( 40.72%) 0.6381* H 23 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 0.9997 -0.0124 0.0005 -0.0044 0.0012 0.0166 -0.0061 -0.0032 0.0029 -0.0018 0.0021 -0.0015 -0.0038 -0.0012 50. (1.98213) BD ( 1) C 13- C 14 ( 50.96%) 0.7138* C 13 s( 31.86%)p 2.14( 68.06%)d 0.00( 0.04%) f 0.00( 0.05%) 0.0000 0.5644 -0.0051 0.0027 -0.0001 0.5434 0.0075 -0.0041 -0.4300 -0.0011 0.0063 0.4475 -0.0032 -0.0029 -0.0123 0.0010 0.0087 0.0057 -0.0100 0.0019 0.0044 0.0015 0.0025 0.0023 -0.0057 0.0032 -0.0051 0.0022 -0.0154 -0.0039 -0.0113 ( 49.04%) 0.7003* C 14 s( 29.42%)p 2.39( 70.42%)d 0.00( 0.14%) f 0.00( 0.02%) 0.0000 0.5422 -0.0135 0.0003 -0.0001 -0.5396 -0.0105 0.0018 0.4326 0.0054 -0.0023 -0.4750 -0.0049 -0.0024 -0.0226 -0.0008 0.0229 0.0001 -0.0187 -0.0003 0.0058 0.0004 -0.0007 0.0000 0.0079 -0.0067 0.0002 0.0014 0.0073 0.0012 0.0087 51. (1.97983) BD ( 1) C 13- C 15 ( 50.17%) 0.7083* C 13 s( 33.36%)p 1.99( 66.48%)d 0.00( 0.10%) f 0.00( 0.05%) 0.0000 0.5776 -0.0006 -0.0023 -0.0003 -0.6924 0.0026 -0.0040 0.2490 0.0015 -0.0028 0.3510 -0.0122 0.0062 -0.0196 -0.0035 -0.0143 -0.0042 0.0035 -0.0033 0.0178 0.0002 -0.0085 0.0005 -0.0080 -0.0017 0.0000 0.0125 -0.0072 -0.0060 0.0129 ( 49.83%) 0.7059* C 15 s( 39.08%)p 1.56( 60.77%)d 0.00( 0.11%) f 0.00( 0.04%) 0.0000 0.6251 0.0008 -0.0027 0.0002 0.6660 -0.0217 0.0040 -0.2573 0.0131 -0.0002 -0.3117 -0.0093 0.0074 -0.0136 -0.0014 -0.0232 -0.0036 0.0056 -0.0004 0.0170 0.0019 -0.0014 0.0028 0.0074 -0.0026 0.0031 -0.0100 0.0094 0.0060 -0.0117 52. (1.68885) BD ( 2) C 13- C 15 ( 46.24%) 0.6800* C 13 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.0023 -0.0001 0.0008 0.0001 0.4465 0.0022 0.0050 0.8515 0.0107 0.0025 0.2730 0.0009 0.0025 -0.0111 0.0015 -0.0051 0.0010 0.0024 -0.0031 -0.0163 0.0006 0.0004 -0.0014 0.0086 0.0039 0.0080 0.0053 -0.0092 0.0128 0.0019 ( 53.76%) 0.7332* C 15 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) f 0.00( 0.04%) 0.0000 -0.0001 -0.0012 0.0003 0.0000 0.4534 0.0112 -0.0070 0.8494 0.0229 -0.0089 0.2674 0.0073 0.0039 0.0066 -0.0015 -0.0025 0.0001 -0.0101 0.0009 0.0049 -0.0013 -0.0051 0.0012 0.0061 0.0023 0.0060 0.0040 -0.0090 0.0160 0.0025 53. (1.97840) BD ( 1) C 14- H 17 ( 61.65%) 0.7852* C 14 s( 23.46%)p 3.26( 76.39%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 0.4843 0.0056 -0.0001 0.0000 0.7818 0.0010 0.0007 0.3901 -0.0048 -0.0021 0.0190 0.0066 -0.0053 0.0276 0.0011 -0.0015 -0.0007 -0.0025 -0.0019 0.0149 -0.0022 -0.0179 0.0008 0.0046 -0.0079 -0.0010 0.0039 0.0032 0.0021 0.0088 ( 38.35%) 0.6193* H 17 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0019 -0.0001 -0.0169 -0.0021 -0.0086 -0.0006 -0.0006 0.0001 0.0051 0.0005 0.0001 0.0042 -0.0039 54. (1.97587) BD ( 1) C 14- H 24 ( 61.48%) 0.7841* C 14 s( 23.32%)p 3.28( 76.53%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 0.4829 0.0044 -0.0002 0.0000 0.1122 0.0031 0.0004 -0.8088 -0.0020 -0.0010 -0.3138 0.0082 -0.0038 -0.0043 0.0012 -0.0013 0.0013 0.0241 0.0015 -0.0256 0.0007 -0.0060 0.0031 0.0062 -0.0065 0.0014 0.0042 0.0038 -0.0027 0.0083 ( 38.52%) 0.6206* H 24 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0021 -0.0001 -0.0025 -0.0006 0.0174 0.0012 0.0068 -0.0003 -0.0021 -0.0007 0.0044 -0.0053 -0.0023 55. (1.98724) BD ( 1) C 14- H 31 ( 61.28%) 0.7828* C 14 s( 23.74%)p 3.21( 76.12%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 0.4872 0.0016 0.0000 0.0001 -0.2878 0.0099 0.0045 -0.0677 -0.0030 -0.0035 0.8207 -0.0065 -0.0059 -0.0015 -0.0020 -0.0236 -0.0019 -0.0021 0.0009 0.0066 0.0018 0.0253 -0.0035 0.0086 -0.0070 -0.0028 0.0031 0.0029 -0.0003 0.0069 ( 38.72%) 0.6223* H 31 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 0.9998 -0.0009 -0.0003 0.0071 -0.0016 0.0015 0.0006 -0.0184 -0.0006 0.0002 -0.0044 -0.0014 0.0009 0.0066 56. (1.97919) BD ( 1) C 15- H 25 ( 61.54%) 0.7845* C 15 s( 31.20%)p 2.20( 68.69%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 0.5583 0.0168 0.0022 0.0002 -0.2077 -0.0062 -0.0039 -0.1378 0.0006 -0.0028 0.7902 0.0106 -0.0143 -0.0006 -0.0037 -0.0092 0.0021 -0.0077 -0.0021 0.0018 0.0017 0.0215 -0.0015 0.0136 -0.0109 -0.0091 0.0042 -0.0007 -0.0017 0.0013 ( 38.46%) 0.6202* H 25 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 0.9998 -0.0017 -0.0006 0.0032 -0.0026 0.0034 -0.0016 -0.0163 0.0097 0.0014 -0.0027 -0.0012 -0.0003 0.0048 ---------------- non-Lewis ---------------------------------------------------- 57. (0.00514) BD*( 1) C 1- C 2 ( 50.37%) 0.7097* C 1 s( 29.65%)p 2.37( 70.20%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0000 0.5443 -0.0167 0.0000 -0.0001 -0.6958 0.0050 -0.0018 -0.4083 0.0051 0.0019 -0.2260 0.0033 0.0016 0.0229 -0.0006 0.0120 -0.0003 0.0081 0.0005 0.0148 0.0002 -0.0147 -0.0001 0.0108 0.0046 0.0012 -0.0019 -0.0022 -0.0002 -0.0129 ( 49.63%) -0.7045* C 2 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.5297 -0.0252 -0.0005 -0.0002 0.7086 -0.0142 0.0091 0.4064 0.0019 -0.0019 0.2241 0.0027 -0.0017 0.0185 -0.0005 0.0108 0.0000 0.0075 0.0016 0.0075 -0.0019 -0.0098 0.0002 -0.0099 -0.0035 -0.0004 0.0003 0.0016 -0.0002 0.0102 58. (0.00927) BD*( 1) C 1- H 16 ( 39.74%) 0.6304* C 1 s( 23.44%)p 3.26( 76.39%)d 0.01( 0.15%) f 0.00( 0.02%) 0.0000 -0.4841 -0.0062 -0.0002 0.0000 -0.0937 0.0058 0.0036 -0.0038 0.0028 0.0011 -0.8689 -0.0015 -0.0027 0.0000 -0.0006 -0.0047 0.0009 0.0009 0.0007 -0.0006 -0.0004 -0.0378 0.0004 -0.0115 -0.0033 -0.0002 -0.0008 -0.0018 -0.0006 0.0071 ( 60.26%) -0.7763* H 16 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0020 0.0000 0.0027 0.0000 0.0003 0.0001 0.0196 -0.0009 -0.0001 -0.0023 -0.0002 -0.0001 -0.0087 59. (0.00579) BD*( 1) C 1- H 18 ( 39.46%) 0.6282* C 1 s( 23.35%)p 3.27( 76.48%)d 0.01( 0.15%) f 0.00( 0.02%) 0.0000 -0.4832 -0.0031 0.0002 0.0000 -0.7103 -0.0034 0.0065 0.3765 0.0054 0.0013 0.3440 0.0039 0.0008 0.0250 0.0011 0.0218 0.0012 -0.0116 -0.0015 -0.0119 0.0017 0.0082 -0.0008 -0.0102 -0.0002 0.0003 0.0011 -0.0032 -0.0019 0.0092 ( 60.54%) -0.7780* H 18 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 0.0008 0.0001 -0.0176 -0.0016 0.0092 0.0009 0.0085 0.0008 0.0055 0.0052 -0.0027 -0.0041 0.0025 60. (0.00923) BD*( 1) C 1- H 26 ( 39.62%) 0.6294* C 1 s( 23.49%)p 3.25( 76.35%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4847 -0.0061 -0.0001 -0.0001 0.0206 0.0063 0.0036 -0.8303 -0.0001 -0.0012 0.2712 0.0023 0.0014 0.0039 0.0011 -0.0014 -0.0010 0.0200 0.0017 0.0282 -0.0011 0.0132 -0.0001 -0.0099 -0.0012 0.0022 -0.0018 -0.0011 0.0005 0.0095 ( 60.38%) -0.7771* H 26 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0020 0.0001 0.0000 -0.0001 0.0186 -0.0006 -0.0062 0.0001 -0.0001 -0.0001 0.0048 0.0067 0.0027 61. (0.01204) BD*( 1) C 2- C 3 ( 50.18%) 0.7083* C 2 s( 28.04%)p 2.56( 71.85%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 0.5294 -0.0099 -0.0001 0.0003 -0.7001 0.0069 -0.0026 0.3518 0.0022 0.0027 0.3234 0.0013 0.0010 -0.0156 0.0015 -0.0151 0.0006 0.0086 0.0010 0.0138 0.0002 -0.0096 -0.0009 -0.0111 0.0001 -0.0002 0.0024 -0.0034 -0.0025 0.0109 ( 49.82%) -0.7059* C 3 s( 28.03%)p 2.56( 71.86%)d 0.00( 0.09%) f 0.00( 0.03%) 0.0000 0.5292 -0.0160 -0.0011 -0.0003 0.7010 -0.0064 0.0084 -0.3522 -0.0023 -0.0007 -0.3209 -0.0003 -0.0001 -0.0176 0.0000 -0.0156 0.0002 0.0101 0.0019 0.0109 -0.0010 -0.0089 -0.0007 0.0113 0.0001 0.0002 -0.0018 0.0034 0.0026 -0.0106 62. (0.01753) BD*( 1) C 2- H 19 ( 40.00%) 0.6324* C 2 s( 21.91%)p 3.56( 77.95%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4678 -0.0164 -0.0002 0.0001 -0.0510 -0.0002 -0.0035 0.8417 0.0067 -0.0025 -0.2613 -0.0056 0.0036 0.0021 -0.0007 -0.0008 0.0002 0.0194 0.0035 0.0252 -0.0018 0.0131 0.0001 0.0098 0.0017 -0.0018 0.0008 0.0004 0.0014 -0.0090 ( 60.00%) -0.7746* H 19 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0034 0.0000 0.0012 -0.0002 -0.0183 0.0031 0.0057 -0.0019 0.0011 -0.0004 0.0050 0.0077 0.0034 63. (0.01736) BD*( 1) C 2- H 27 ( 39.87%) 0.6315* C 2 s( 21.96%)p 3.55( 77.90%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4684 -0.0164 -0.0003 0.0001 0.0614 0.0017 -0.0026 0.0168 -0.0026 0.0025 0.8802 0.0085 -0.0037 0.0000 0.0001 -0.0054 -0.0010 0.0008 0.0017 -0.0026 -0.0021 -0.0344 -0.0001 0.0109 0.0016 0.0007 0.0007 0.0005 0.0011 -0.0078 ( 60.13%) -0.7754* H 27 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9997 0.0035 0.0000 -0.0015 0.0004 -0.0005 -0.0004 -0.0195 0.0036 -0.0001 -0.0013 -0.0007 0.0000 -0.0099 64. (0.01625) BD*( 1) C 3- C 4 ( 50.38%) 0.7098* C 3 s( 27.12%)p 2.68( 72.75%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0000 -0.5205 0.0151 0.0001 0.0002 0.7074 -0.0063 0.0058 0.4194 0.0023 -0.0001 0.2262 0.0022 0.0000 -0.0228 -0.0008 -0.0122 -0.0004 -0.0077 -0.0011 -0.0114 0.0008 0.0124 -0.0001 -0.0102 -0.0039 -0.0008 0.0010 0.0014 0.0002 0.0113 ( 49.62%) -0.7044* C 4 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 -0.5325 0.0115 0.0028 -0.0002 -0.7000 0.0030 -0.0053 -0.4152 -0.0035 -0.0046 -0.2298 -0.0013 -0.0037 -0.0213 -0.0012 -0.0109 -0.0007 -0.0057 0.0004 -0.0104 -0.0014 0.0106 0.0011 0.0100 0.0034 0.0012 -0.0011 -0.0018 -0.0001 -0.0114 65. (0.01720) BD*( 1) C 3- H 20 ( 39.42%) 0.6279* C 3 s( 22.51%)p 3.44( 77.36%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4742 -0.0133 -0.0002 -0.0001 0.0608 -0.0020 -0.0007 -0.8353 -0.0051 0.0012 0.2686 0.0057 -0.0040 0.0038 -0.0004 -0.0012 0.0002 0.0198 0.0030 0.0237 -0.0026 0.0129 -0.0002 -0.0100 -0.0015 0.0017 -0.0007 -0.0007 -0.0013 0.0091 ( 60.58%) -0.7783* H 20 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0038 0.0000 -0.0016 -0.0017 0.0184 -0.0018 -0.0061 0.0015 0.0009 -0.0004 0.0051 0.0075 0.0032 66. (0.01777) BD*( 1) C 3- H 28 ( 39.96%) 0.6322* C 3 s( 22.34%)p 3.47( 77.52%)d 0.01( 0.12%) f 0.00( 0.02%) 0.0000 -0.4724 -0.0144 -0.0011 -0.0001 -0.0553 -0.0004 -0.0007 -0.0185 0.0044 -0.0030 -0.8785 -0.0048 0.0067 -0.0006 -0.0002 -0.0034 0.0000 0.0012 0.0023 -0.0036 -0.0026 -0.0339 0.0009 -0.0108 -0.0016 -0.0009 -0.0007 -0.0009 -0.0014 0.0079 ( 60.04%) -0.7748* H 28 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9997 0.0039 0.0001 0.0013 -0.0009 0.0008 0.0014 0.0195 -0.0030 -0.0002 -0.0013 -0.0005 -0.0001 -0.0095 67. (0.01664) BD*( 1) C 4- N 5 ( 57.75%) 0.7600* C 4 s( 26.43%)p 2.78( 73.51%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.5130 -0.0334 0.0020 -0.0006 -0.7101 0.0246 -0.0037 0.3701 -0.0166 -0.0006 0.3048 0.0030 -0.0038 -0.0082 0.0113 -0.0118 0.0021 0.0043 -0.0038 0.0081 -0.0040 -0.0050 0.0040 -0.0084 0.0002 -0.0002 0.0002 -0.0012 -0.0015 0.0081 ( 42.25%) -0.6500* N 5 s( 27.55%)p 2.62( 72.07%)d 0.01( 0.36%) f 0.00( 0.02%) 0.0000 0.5248 -0.0108 0.0034 -0.0005 0.6985 -0.0088 -0.0013 -0.3848 -0.0103 0.0094 -0.2902 0.0158 -0.0004 -0.0482 -0.0016 -0.0174 0.0003 0.0102 0.0018 0.0040 0.0015 -0.0292 0.0008 0.0053 -0.0016 0.0014 -0.0096 0.0069 0.0043 -0.0063 68. (0.03504) BD*( 1) C 4- H 21 ( 40.82%) 0.6389* C 4 s( 23.33%)p 3.28( 76.54%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 -0.4826 -0.0194 -0.0023 -0.0002 -0.0343 0.0043 0.0012 0.8292 0.0064 -0.0064 -0.2766 -0.0093 0.0052 0.0036 0.0011 -0.0015 -0.0008 0.0183 0.0029 0.0235 -0.0020 0.0128 0.0009 0.0097 0.0012 -0.0016 0.0013 0.0011 0.0013 -0.0092 ( 59.18%) -0.7693* H 21 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9997 0.0083 -0.0002 0.0016 -0.0006 -0.0183 0.0049 0.0047 -0.0032 0.0007 -0.0001 0.0045 0.0064 0.0027 69. (0.02290) BD*( 1) C 4- H 29 ( 39.60%) 0.6293* C 4 s( 21.96%)p 3.55( 77.88%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 -0.4683 -0.0177 0.0014 0.0001 0.0527 -0.0016 0.0044 0.0235 -0.0039 0.0033 0.8805 0.0139 0.0024 -0.0005 -0.0003 -0.0029 0.0010 0.0005 0.0007 -0.0017 -0.0009 -0.0361 -0.0032 0.0109 0.0011 0.0007 0.0005 0.0010 0.0008 -0.0079 ( 60.40%) -0.7772* H 29 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9997 0.0044 0.0000 -0.0012 -0.0009 -0.0005 0.0000 -0.0191 0.0051 -0.0002 -0.0006 -0.0008 -0.0001 -0.0094 70. (0.00885) BD*( 1) N 5- C 12 ( 41.62%) 0.6452* N 5 s( 38.78%)p 1.57( 60.71%)d 0.01( 0.49%) f 0.00( 0.02%) 0.0000 -0.6225 0.0165 0.0004 -0.0005 0.5267 -0.0210 0.0041 0.4119 -0.0030 -0.0068 -0.3990 0.0164 0.0042 -0.0368 -0.0027 0.0420 -0.0018 0.0417 -0.0002 0.0070 0.0000 0.0051 -0.0010 0.0050 0.0041 0.0019 -0.0038 -0.0101 -0.0004 0.0063 ( 58.38%) -0.7640* C 12 s( 36.22%)p 1.76( 63.65%)d 0.00( 0.08%) f 0.00( 0.05%) 0.0000 -0.5999 0.0483 0.0024 0.0007 -0.4342 0.0271 -0.0086 -0.4058 0.0282 -0.0025 0.5303 -0.0206 0.0081 -0.0108 0.0116 0.0147 -0.0073 0.0136 -0.0098 -0.0010 -0.0013 -0.0009 0.0022 -0.0077 -0.0075 -0.0060 0.0043 0.0154 0.0044 -0.0090 71. (0.09331) BD*( 2) N 5- C 12 ( 43.13%) 0.6568* N 5 s( 0.19%)p99.99( 99.51%)d 1.54( 0.29%) f 0.09( 0.02%) 0.0000 -0.0433 -0.0027 0.0000 0.0000 -0.4679 0.0054 -0.0015 -0.2771 0.0026 0.0007 -0.8362 0.0109 0.0019 0.0237 0.0020 -0.0041 0.0021 0.0332 0.0000 -0.0126 0.0022 -0.0321 -0.0041 -0.0029 0.0110 0.0055 0.0006 0.0020 -0.0004 -0.0023 ( 56.87%) -0.7541* C 12 s( 0.20%)p99.99( 99.69%)d 0.40( 0.08%) f 0.20( 0.04%) 0.0000 -0.0442 -0.0023 0.0027 0.0001 -0.5352 -0.0085 -0.0085 -0.3584 -0.0029 -0.0057 -0.7625 -0.0161 -0.0069 -0.0142 -0.0003 -0.0052 -0.0027 -0.0065 -0.0004 -0.0040 -0.0016 0.0222 0.0004 -0.0014 0.0148 0.0074 0.0032 0.0098 -0.0011 -0.0006 72. (0.02776) BD*( 1) N 6- C 7 ( 37.96%) 0.6161* N 6 s( 37.45%)p 1.66( 62.27%)d 0.01( 0.24%) f 0.00( 0.03%) 0.0000 -0.6120 -0.0013 0.0013 0.0000 -0.0946 0.0077 0.0024 -0.1896 0.0055 0.0007 0.7600 0.0076 -0.0051 0.0021 -0.0012 0.0162 -0.0021 0.0177 -0.0005 -0.0032 0.0013 -0.0425 0.0015 0.0135 -0.0042 -0.0105 -0.0006 0.0002 -0.0005 0.0004 ( 62.04%) -0.7876* C 7 s( 30.55%)p 2.27( 69.36%)d 0.00( 0.07%) f 0.00( 0.03%) 0.0000 -0.5519 0.0285 -0.0060 0.0003 0.0992 -0.0139 -0.0051 0.1953 -0.0032 -0.0006 -0.8026 0.0300 -0.0152 0.0022 0.0055 -0.0004 0.0069 0.0092 -0.0044 -0.0004 -0.0024 -0.0149 -0.0167 -0.0128 0.0047 0.0094 0.0007 -0.0005 0.0001 0.0003 73. (0.51884) BD*( 2) N 6- C 7 ( 31.68%) 0.5628* N 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) f 0.00( 0.04%) 0.0000 -0.0005 -0.0001 0.0002 0.0000 0.4533 0.0005 0.0066 0.8496 0.0011 0.0086 0.2680 0.0020 0.0041 0.0066 -0.0004 -0.0051 -0.0013 -0.0132 -0.0013 0.0021 -0.0013 -0.0072 -0.0009 0.0087 0.0054 0.0081 0.0071 -0.0072 0.0119 0.0006 ( 68.32%) -0.8266* C 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0000 -0.0005 -0.0004 0.0002 0.0000 0.4503 -0.0045 -0.0038 0.8524 -0.0031 0.0025 0.2632 -0.0043 0.0031 -0.0032 0.0019 -0.0129 0.0015 0.0226 -0.0016 0.0095 0.0025 0.0127 0.0018 0.0036 0.0009 0.0035 0.0030 -0.0071 0.0152 0.0027 74. (0.01785) BD*( 1) N 6- C 15 ( 37.46%) 0.6121* N 6 s( 36.57%)p 1.73( 63.19%)d 0.01( 0.20%) f 0.00( 0.03%) 0.0000 -0.6047 0.0097 -0.0001 0.0001 -0.5106 0.0082 0.0044 0.4132 -0.0023 -0.0038 -0.4472 -0.0201 -0.0005 0.0312 -0.0029 -0.0223 -0.0007 0.0207 -0.0006 -0.0112 0.0019 0.0033 -0.0004 0.0054 -0.0041 0.0045 -0.0018 0.0130 0.0033 0.0086 ( 62.54%) -0.7908* C 15 s( 29.68%)p 2.37( 70.21%)d 0.00( 0.08%) f 0.00( 0.03%) 0.0000 -0.5439 0.0315 -0.0010 0.0006 0.5514 -0.0457 -0.0087 -0.4368 0.0256 0.0034 0.4522 -0.0041 0.0004 0.0130 -0.0079 -0.0100 0.0128 0.0132 -0.0051 -0.0035 0.0009 -0.0064 -0.0073 -0.0056 0.0016 -0.0029 0.0028 -0.0120 -0.0032 -0.0089 75. (0.01855) BD*( 1) N 6- H 33 ( 27.56%) 0.5249* N 6 s( 25.73%)p 2.88( 74.13%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 -0.5072 -0.0079 -0.0014 -0.0002 0.7232 -0.0129 -0.0039 -0.2649 -0.0052 0.0030 -0.3846 0.0025 0.0010 0.0177 -0.0010 0.0204 0.0022 -0.0054 -0.0022 -0.0184 -0.0002 0.0048 0.0019 0.0029 0.0026 0.0014 -0.0088 0.0044 0.0041 -0.0109 ( 72.44%) -0.8511* H 33 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) -0.9995 0.0049 0.0012 0.0250 -0.0078 -0.0094 0.0030 -0.0129 0.0039 0.0016 0.0025 -0.0012 -0.0019 0.0013 76. (0.01132) BD*( 1) C 7- C 8 ( 48.85%) 0.6989* C 7 s( 34.66%)p 1.88( 65.26%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.5887 -0.0054 -0.0048 0.0002 -0.5786 -0.0008 -0.0078 0.4215 -0.0011 -0.0086 -0.3742 -0.0029 0.0028 -0.0137 -0.0002 -0.0090 0.0028 -0.0075 0.0000 0.0057 0.0011 -0.0033 -0.0027 0.0074 -0.0024 0.0021 -0.0022 0.0133 0.0027 0.0121 ( 51.15%) -0.7152* C 8 s( 28.20%)p 2.54( 71.58%)d 0.01( 0.19%) f 0.00( 0.03%) 0.0000 0.5309 -0.0110 0.0007 0.0000 0.5979 -0.0087 -0.0023 -0.4376 -0.0057 0.0025 0.4081 0.0096 -0.0023 -0.0273 0.0000 0.0270 0.0002 -0.0197 0.0001 0.0077 0.0004 -0.0052 -0.0002 -0.0046 -0.0023 -0.0035 0.0071 -0.0118 -0.0044 -0.0044 77. (0.06672) BD*( 1) C 7- C 9 ( 47.75%) 0.6910* C 7 s( 34.76%)p 1.87( 65.14%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 0.5893 0.0188 -0.0009 -0.0001 0.6716 0.0094 0.0074 -0.2373 -0.0087 0.0049 -0.3791 0.0109 -0.0004 -0.0118 -0.0030 0.0148 0.0005 0.0050 -0.0007 0.0134 0.0021 -0.0059 0.0011 0.0075 0.0040 -0.0016 -0.0115 0.0060 0.0051 -0.0096 ( 52.25%) -0.7228* C 9 s( 31.71%)p 2.15( 68.14%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0000 0.5626 0.0226 0.0027 0.0001 -0.6934 -0.0064 -0.0072 0.2371 0.0003 0.0029 0.3798 0.0069 -0.0068 -0.0097 0.0006 -0.0272 -0.0039 0.0090 0.0005 0.0161 0.0009 -0.0027 0.0031 -0.0060 -0.0032 -0.0005 0.0105 -0.0072 -0.0054 0.0088 78. (0.01011) BD*( 1) C 8- H 22 ( 37.58%) 0.6130* C 8 s( 23.69%)p 3.21( 76.15%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 -0.4867 -0.0030 0.0001 -0.0001 -0.3221 -0.0065 0.0037 -0.7561 0.0029 -0.0031 0.2933 0.0026 0.0001 -0.0244 0.0006 0.0072 0.0013 0.0160 0.0013 0.0137 0.0022 0.0152 -0.0018 -0.0011 0.0038 0.0034 -0.0092 0.0082 0.0042 0.0030 ( 62.42%) -0.7901* H 22 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0026 0.0001 -0.0071 0.0019 -0.0175 0.0002 0.0062 -0.0034 -0.0040 0.0013 0.0046 0.0043 0.0024 79. (0.00509) BD*( 1) C 8- H 30 ( 39.06%) 0.6250* C 8 s( 24.34%)p 3.10( 75.50%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4933 -0.0026 0.0003 0.0002 0.6700 -0.0021 0.0042 -0.1720 -0.0042 -0.0029 -0.5256 0.0101 0.0044 0.0077 0.0007 0.0310 0.0013 -0.0030 -0.0025 -0.0159 -0.0008 -0.0106 0.0037 0.0024 0.0039 0.0038 -0.0084 0.0088 0.0048 -0.0014 ( 60.94%) -0.7807* H 30 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0009 0.0002 -0.0149 -0.0031 0.0036 0.0026 0.0125 -0.0036 0.0028 0.0063 -0.0012 -0.0042 -0.0005 80. (0.01018) BD*( 1) C 8- H 32 ( 37.58%) 0.6131* C 8 s( 23.69%)p 3.21( 76.15%)d 0.01( 0.14%) f 0.00( 0.02%) 0.0000 -0.4867 -0.0033 0.0001 -0.0001 0.2955 -0.0007 0.0060 0.4528 -0.0075 -0.0018 0.6849 -0.0007 0.0009 -0.0080 -0.0016 -0.0140 -0.0011 -0.0296 0.0005 0.0096 -0.0014 -0.0114 -0.0020 0.0017 0.0069 0.0054 -0.0051 0.0089 0.0040 0.0014 ( 62.42%) -0.7900* H 32 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0027 0.0001 0.0075 0.0018 0.0108 0.0000 0.0152 0.0038 -0.0021 -0.0044 -0.0052 0.0010 -0.0038 81. (0.00797) BD*( 1) C 9- O 10 ( 62.42%) 0.7900* C 9 s( 33.44%)p 1.99( 66.43%)d 0.00( 0.09%) f 0.00( 0.03%) 0.0000 0.5761 -0.0500 -0.0058 -0.0005 0.0962 -0.0064 0.0017 0.1793 -0.0107 -0.0015 -0.7876 0.0493 -0.0004 -0.0016 -0.0043 -0.0012 0.0051 -0.0068 0.0084 0.0004 0.0028 0.0130 -0.0244 -0.0147 0.0041 0.0091 0.0015 -0.0014 -0.0002 0.0000 ( 37.58%) -0.6131* O 10 s( 37.17%)p 1.68( 62.31%)d 0.01( 0.51%) f 0.00( 0.01%) 0.0000 0.6096 0.0044 -0.0012 0.0003 -0.0696 0.0028 -0.0008 -0.1726 0.0057 -0.0020 0.7666 -0.0276 0.0076 0.0032 0.0002 -0.0120 0.0002 -0.0265 0.0002 -0.0030 -0.0002 0.0654 -0.0002 0.0071 -0.0016 -0.0041 -0.0010 0.0011 0.0003 0.0001 82. (0.06641) BD*( 1) C 9- C 11 ( 51.54%) 0.7179* C 9 s( 34.91%)p 1.86( 64.97%)d 0.00( 0.09%) f 0.00( 0.04%) 0.0000 0.5906 0.0173 -0.0002 0.0003 0.5691 -0.0020 0.0038 -0.3958 -0.0020 0.0035 0.4111 0.0091 -0.0083 -0.0147 0.0004 0.0211 0.0009 -0.0147 -0.0020 0.0018 -0.0021 0.0011 0.0035 -0.0060 0.0037 -0.0044 0.0038 -0.0137 -0.0033 -0.0084 ( 48.46%) -0.6961* C 11 s( 33.02%)p 2.02( 66.86%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 0.5746 0.0069 0.0012 0.0001 -0.5259 -0.0072 0.0026 0.4338 0.0038 0.0031 -0.4514 0.0049 0.0011 -0.0179 0.0015 0.0149 -0.0036 -0.0107 0.0033 0.0084 0.0019 -0.0035 -0.0014 0.0063 -0.0051 0.0048 -0.0017 0.0148 0.0035 0.0105 83. (0.45868) BD*( 2) C 9- C 11 ( 57.87%) 0.7607* C 9 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.10%) f 0.00( 0.04%) 0.0000 0.0038 0.0006 0.0006 -0.0003 -0.4290 -0.0031 -0.0035 -0.8679 -0.0125 -0.0020 -0.2472 -0.0020 -0.0003 0.0036 0.0063 -0.0118 -0.0059 -0.0191 -0.0127 -0.0067 0.0003 -0.0128 -0.0083 -0.0084 -0.0047 -0.0092 -0.0047 0.0074 -0.0100 -0.0014 ( 42.13%) -0.6491* C 11 s( 0.01%)p99.99( 99.91%)d 3.02( 0.04%) f 4.10( 0.05%) 0.0000 -0.0107 0.0015 -0.0006 0.0000 -0.4546 -0.0026 -0.0036 -0.8409 -0.0078 0.0024 -0.2920 0.0015 0.0019 0.0133 0.0020 0.0003 -0.0010 -0.0061 -0.0028 0.0098 -0.0005 -0.0045 -0.0027 -0.0071 -0.0030 -0.0066 -0.0059 0.0092 -0.0159 -0.0013 84. (0.03157) BD*( 1) C 11- C 12 ( 48.61%) 0.6972* C 11 s( 31.90%)p 2.13( 68.00%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 -0.5648 0.0056 -0.0009 0.0003 -0.6990 0.0035 0.0046 0.2641 -0.0050 0.0033 0.3487 -0.0047 0.0010 0.0144 -0.0019 0.0104 -0.0054 -0.0034 0.0026 -0.0145 0.0025 0.0029 -0.0035 -0.0062 -0.0007 0.0000 0.0111 -0.0069 -0.0064 0.0128 ( 51.39%) -0.7169* C 12 s( 33.96%)p 1.94( 65.89%)d 0.00( 0.11%) f 0.00( 0.04%) 0.0000 -0.5828 -0.0037 0.0032 0.0000 0.6901 0.0024 0.0001 -0.2886 -0.0045 0.0013 -0.3150 -0.0017 0.0042 0.0185 0.0043 0.0166 0.0043 -0.0086 -0.0019 -0.0155 -0.0029 0.0092 0.0020 0.0093 -0.0010 0.0010 -0.0130 0.0078 0.0073 -0.0080 85. (0.02585) BD*( 1) C 11- C 13 ( 50.00%) 0.7071* C 11 s( 34.92%)p 1.86( 64.94%)d 0.00( 0.10%) f 0.00( 0.04%) 0.0000 0.5909 -0.0039 -0.0024 0.0000 -0.1649 -0.0020 0.0009 -0.1847 0.0003 0.0001 0.7668 -0.0036 -0.0052 -0.0033 -0.0029 -0.0118 0.0000 -0.0135 0.0015 0.0028 0.0016 0.0243 -0.0053 0.0151 -0.0085 -0.0114 0.0010 0.0007 -0.0016 0.0001 ( 50.00%) -0.7071* C 13 s( 34.62%)p 1.88( 65.24%)d 0.00( 0.09%) f 0.00( 0.05%) 0.0000 0.5884 0.0053 -0.0004 0.0003 0.1571 -0.0106 0.0006 0.1644 0.0017 -0.0031 -0.7749 0.0050 0.0026 -0.0031 -0.0037 -0.0064 -0.0013 -0.0139 -0.0011 0.0016 0.0018 0.0251 -0.0024 -0.0154 0.0113 0.0106 -0.0015 -0.0009 0.0005 0.0016 86. (0.05392) BD*( 1) C 12- H 23 ( 40.72%) 0.6381* C 12 s( 29.71%)p 2.36( 70.15%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0000 -0.5441 -0.0325 -0.0053 -0.0004 -0.2155 -0.0120 -0.0001 0.7872 0.0112 -0.0134 -0.1870 -0.0040 0.0047 0.0111 0.0004 0.0003 0.0063 0.0140 0.0054 0.0213 0.0013 0.0118 0.0020 0.0068 0.0033 -0.0068 0.0107 -0.0003 0.0066 -0.0084 ( 59.28%) -0.7699* H 23 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) -0.9997 0.0124 -0.0005 0.0044 -0.0012 -0.0166 0.0061 0.0032 -0.0029 0.0018 -0.0021 0.0015 0.0038 0.0012 87. (0.01344) BD*( 1) C 13- C 14 ( 49.04%) 0.7003* C 13 s( 31.86%)p 2.14( 68.06%)d 0.00( 0.04%) f 0.00( 0.05%) 0.0000 0.5644 -0.0051 0.0027 -0.0001 0.5434 0.0075 -0.0041 -0.4300 -0.0011 0.0063 0.4475 -0.0032 -0.0029 -0.0123 0.0010 0.0087 0.0057 -0.0100 0.0019 0.0044 0.0015 0.0025 0.0023 -0.0057 0.0032 -0.0051 0.0022 -0.0154 -0.0039 -0.0113 ( 50.96%) -0.7138* C 14 s( 29.42%)p 2.39( 70.42%)d 0.00( 0.14%) f 0.00( 0.02%) 0.0000 0.5422 -0.0135 0.0003 -0.0001 -0.5396 -0.0105 0.0018 0.4326 0.0054 -0.0023 -0.4750 -0.0049 -0.0024 -0.0226 -0.0008 0.0229 0.0001 -0.0187 -0.0003 0.0058 0.0004 -0.0007 0.0000 0.0079 -0.0067 0.0002 0.0014 0.0073 0.0012 0.0087 88. (0.01766) BD*( 1) C 13- C 15 ( 49.83%) 0.7059* C 13 s( 33.36%)p 1.99( 66.48%)d 0.00( 0.10%) f 0.00( 0.05%) 0.0000 -0.5776 0.0006 0.0023 0.0003 0.6924 -0.0026 0.0040 -0.2490 -0.0015 0.0028 -0.3510 0.0122 -0.0062 0.0196 0.0035 0.0143 0.0042 -0.0035 0.0033 -0.0178 -0.0002 0.0085 -0.0005 0.0080 0.0017 0.0000 -0.0125 0.0072 0.0060 -0.0129 ( 50.17%) -0.7083* C 15 s( 39.08%)p 1.56( 60.77%)d 0.00( 0.11%) f 0.00( 0.04%) 0.0000 -0.6251 -0.0008 0.0027 -0.0002 -0.6660 0.0217 -0.0040 0.2573 -0.0131 0.0002 0.3117 0.0093 -0.0074 0.0136 0.0014 0.0232 0.0036 -0.0056 0.0004 -0.0170 -0.0019 0.0014 -0.0028 -0.0074 0.0026 -0.0031 0.0100 -0.0094 -0.0060 0.0117 89. (0.36886) BD*( 2) C 13- C 15 ( 53.76%) 0.7332* C 13 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) f 0.00( 0.04%) 0.0000 0.0023 -0.0001 0.0008 0.0001 0.4465 0.0022 0.0050 0.8515 0.0107 0.0025 0.2730 0.0009 0.0025 -0.0111 0.0015 -0.0051 0.0010 0.0024 -0.0031 -0.0163 0.0006 0.0004 -0.0014 0.0086 0.0039 0.0080 0.0053 -0.0092 0.0128 0.0019 ( 46.24%) -0.6800* C 15 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) f 0.00( 0.04%) 0.0000 -0.0001 -0.0012 0.0003 0.0000 0.4534 0.0112 -0.0070 0.8494 0.0229 -0.0089 0.2674 0.0073 0.0039 0.0066 -0.0015 -0.0025 0.0001 -0.0101 0.0009 0.0049 -0.0013 -0.0051 0.0012 0.0061 0.0023 0.0060 0.0040 -0.0090 0.0160 0.0025 90. (0.00921) BD*( 1) C 14- H 17 ( 38.35%) 0.6193* C 14 s( 23.46%)p 3.26( 76.39%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 -0.4843 -0.0056 0.0001 0.0000 -0.7818 -0.0010 -0.0007 -0.3901 0.0048 0.0021 -0.0190 -0.0066 0.0053 -0.0276 -0.0011 0.0015 0.0007 0.0025 0.0019 -0.0149 0.0022 0.0179 -0.0008 -0.0046 0.0079 0.0010 -0.0039 -0.0032 -0.0021 -0.0088 ( 61.65%) -0.7852* H 17 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0019 0.0001 0.0169 0.0021 0.0086 0.0006 0.0006 -0.0001 -0.0051 -0.0005 -0.0001 -0.0042 0.0039 91. (0.00992) BD*( 1) C 14- H 24 ( 38.52%) 0.6206* C 14 s( 23.32%)p 3.28( 76.53%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 -0.4829 -0.0044 0.0002 0.0000 -0.1122 -0.0031 -0.0004 0.8088 0.0020 0.0010 0.3138 -0.0082 0.0038 0.0043 -0.0012 0.0013 -0.0013 -0.0241 -0.0015 0.0256 -0.0007 0.0060 -0.0031 -0.0062 0.0065 -0.0014 -0.0042 -0.0038 0.0027 -0.0083 ( 61.48%) -0.7841* H 24 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0021 0.0001 0.0025 0.0006 -0.0174 -0.0012 -0.0068 0.0003 0.0021 0.0007 -0.0044 0.0053 0.0023 92. (0.00546) BD*( 1) C 14- H 31 ( 38.72%) 0.6223* C 14 s( 23.74%)p 3.21( 76.12%)d 0.01( 0.13%) f 0.00( 0.02%) 0.0000 -0.4872 -0.0016 0.0000 -0.0001 0.2878 -0.0099 -0.0045 0.0677 0.0030 0.0035 -0.8207 0.0065 0.0059 0.0015 0.0020 0.0236 0.0019 0.0021 -0.0009 -0.0066 -0.0018 -0.0253 0.0035 -0.0086 0.0070 0.0028 -0.0031 -0.0029 0.0003 -0.0069 ( 61.28%) -0.7828* H 31 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) -0.9998 0.0009 0.0003 -0.0071 0.0016 -0.0015 -0.0006 0.0184 0.0006 -0.0002 0.0044 0.0014 -0.0009 -0.0066 93. (0.01263) BD*( 1) C 15- H 25 ( 38.46%) 0.6202* C 15 s( 31.20%)p 2.20( 68.69%)d 0.00( 0.06%) f 0.00( 0.04%) 0.0000 -0.5583 -0.0168 -0.0022 -0.0002 0.2077 0.0062 0.0039 0.1378 -0.0006 0.0028 -0.7902 -0.0106 0.0143 0.0006 0.0037 0.0092 -0.0021 0.0077 0.0021 -0.0018 -0.0017 -0.0215 0.0015 -0.0136 0.0109 0.0091 -0.0042 0.0007 0.0017 -0.0013 ( 61.54%) -0.7845* H 25 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) -0.9998 0.0017 0.0006 -0.0032 0.0026 -0.0034 0.0016 0.0163 -0.0097 -0.0014 0.0027 0.0012 0.0003 -0.0048 94. (0.00105) RY ( 1) C 1 s( 7.74%)p10.06( 77.84%)d 1.67( 12.93%) f 0.19( 1.49%) 0.0000 0.0015 0.2780 0.0104 -0.0042 0.0006 -0.7194 -0.0161 -0.0162 0.3644 -0.0493 -0.0122 0.3511 -0.0403 0.0217 -0.0942 0.0715 -0.0822 0.0019 -0.0738 -0.2125 0.1913 0.1271 -0.0686 -0.0620 0.0184 0.0091 -0.0272 0.0609 -0.0770 0.0163 95. (0.00062) RY ( 2) C 1 s( 0.02%)p99.99( 67.86%)d99.99( 29.83%) f99.99( 2.29%) 0.0000 -0.0001 0.0125 -0.0023 0.0003 0.0010 -0.0789 0.0061 -0.0133 0.4649 -0.0611 0.0167 -0.6658 0.0927 -0.0083 -0.1759 -0.0793 0.2298 -0.1556 0.0466 -0.2050 0.1215 -0.3289 0.1301 0.0659 -0.0379 -0.0344 -0.0832 -0.0404 -0.0671 0.0541 96. (0.00014) RY ( 3) C 1 s( 6.72%)p 5.79( 38.90%)d 5.86( 39.36%) f 2.24( 15.02%) 0.0000 0.0059 0.2383 -0.0851 -0.0560 -0.0313 -0.2275 -0.2340 -0.0081 -0.4118 -0.1905 -0.0048 -0.2573 -0.0972 -0.4098 -0.0183 -0.2893 -0.0260 -0.2824 -0.1543 0.1355 0.0008 0.1254 0.0572 -0.1736 -0.0539 -0.0652 0.1140 0.1295 -0.0907 0.2737 97. (0.00010) RY ( 4) C 1 s( 0.10%)p39.62( 4.09%)d99.99( 88.27%) f72.98( 7.53%) 98. (0.00007) RY ( 5) C 1 s( 4.24%)p 8.06( 34.23%)d12.91( 54.82%) f 1.58( 6.71%) 99. (0.00003) RY ( 6) C 1 s( 2.20%)p11.13( 24.52%)d30.17( 66.46%) f 3.09( 6.82%) 100. (0.00001) RY ( 7) C 1 s( 6.31%)p 3.83( 24.14%)d 9.96( 62.80%) f 1.07( 6.75%) 101. (0.00001) RY ( 8) C 1 s( 55.74%)p 0.34( 18.79%)d 0.44( 24.52%) f 0.02( 0.95%) 102. (0.00000) RY ( 9) C 1 s( 0.19%)p99.99( 53.50%)d99.99( 23.80%) f99.99( 22.52%) 103. (0.00000) RY (10) C 1 s( 2.96%)p26.17( 77.47%)d 2.53( 7.49%) f 4.08( 12.08%) 104. (0.00000) RY (11) C 1 s( 43.16%)p 0.03( 1.51%)d 0.88( 37.90%) f 0.40( 17.43%) 105. (0.00000) RY (12) C 1 s( 43.51%)p 0.25( 10.86%)d 0.84( 36.40%) f 0.21( 9.22%) 106. (0.00000) RY (13) C 1 s( 0.61%)p 3.06( 1.85%)d60.92( 36.90%) f99.99( 60.64%) 107. (0.00000) RY (14) C 1 s( 2.68%)p 7.72( 20.70%)d22.04( 59.12%) f 6.52( 17.49%) 108. (0.00000) RY (15) C 1 s( 0.95%)p 2.57( 2.44%)d66.30( 62.88%) f35.56( 33.73%) 109. (0.00000) RY (16) C 1 s( 45.74%)p 0.64( 29.43%)d 0.13( 6.11%) f 0.41( 18.71%) 110. (0.00000) RY (17) C 1 s( 27.20%)p 1.51( 41.08%)d 0.47( 12.89%) f 0.69( 18.83%) 111. (0.00000) RY (18) C 1 s( 1.46%)p 1.39( 2.04%)d27.86( 40.74%) f38.13( 55.76%) 112. (0.00000) RY (19) C 1 s( 4.69%)p 1.95( 9.15%)d14.26( 66.91%) f 4.10( 19.24%) 113. (0.00000) RY (20) C 1 s( 8.07%)p 2.47( 19.90%)d 2.12( 17.10%) f 6.81( 54.94%) 114. (0.00000) RY (21) C 1 s( 0.11%)p 1.87( 0.20%)d99.99( 58.65%) f99.99( 41.04%) 115. (0.00000) RY (22) C 1 s( 1.99%)p 1.73( 3.44%)d16.60( 33.08%) f30.85( 61.48%) 116. (0.00000) RY (23) C 1 s( 0.50%)p 0.93( 0.46%)d18.92( 9.44%) f99.99( 89.60%) 117. (0.00000) RY (24) C 1 s( 18.48%)p 0.30( 5.50%)d 1.18( 21.88%) f 2.93( 54.14%) 118. (0.00000) RY (25) C 1 s( 2.88%)p 0.83( 2.39%)d16.01( 46.13%) f16.87( 48.60%) 119. (0.00000) RY (26) C 1 s( 11.81%)p 2.40( 28.28%)d 3.64( 43.03%) f 1.43( 16.89%) 120. (0.00165) RY ( 1) C 2 s( 30.50%)p 1.58( 48.33%)d 0.68( 20.75%) f 0.01( 0.41%) 0.0000 0.0001 0.5522 -0.0126 0.0005 0.0010 -0.3592 0.0286 0.0215 -0.4718 -0.0843 0.0177 -0.3445 -0.0655 -0.0173 0.0314 0.0270 0.0019 -0.0930 -0.2087 -0.0567 0.3529 0.1061 -0.1196 0.0352 0.0021 -0.0231 0.0424 0.0125 0.0004 0.0200 121. (0.00142) RY ( 2) C 2 s( 0.02%)p99.99( 80.91%)d99.99( 17.59%) f72.55( 1.48%) 0.0000 -0.0002 0.0140 -0.0028 0.0008 -0.0012 0.0879 0.0162 0.0150 -0.5419 -0.0902 -0.0189 0.6928 0.1367 -0.0164 -0.0117 -0.0359 0.0298 -0.1343 0.0332 -0.1652 0.1270 -0.2838 0.1738 -0.0574 -0.0086 0.0290 0.0816 0.0181 0.0218 -0.0559 122. (0.00059) RY ( 3) C 2 s( 0.48%)p99.99( 85.64%)d25.87( 12.34%) f 3.24( 1.55%) 0.0000 0.0045 0.0681 -0.0021 -0.0102 0.0124 0.8800 -0.0733 0.0089 -0.1453 -0.0323 0.0068 -0.2287 -0.0437 0.0396 -0.1419 0.0826 -0.1074 -0.0845 -0.1226 -0.0362 0.2260 0.0827 -0.0443 0.0160 -0.0139 -0.0050 0.0303 -0.1000 0.0609 0.0188 123. (0.00031) RY ( 4) C 2 s( 0.17%)p 1.01( 0.17%)d99.99( 96.57%) f18.05( 3.09%) 0.0000 0.0002 0.0365 -0.0175 0.0086 -0.0001 0.0232 0.0129 0.0054 0.0118 0.0138 -0.0049 -0.0198 -0.0156 0.0697 0.5949 -0.0832 -0.7434 -0.0583 -0.0953 -0.0922 -0.1131 -0.1033 0.0538 -0.0120 -0.1226 -0.0200 0.0306 -0.0459 -0.0981 -0.0514 124. (0.00016) RY ( 5) C 2 s( 14.13%)p 2.56( 36.21%)d 2.02( 28.50%) f 1.50( 21.16%) 0.0000 -0.0118 -0.0990 0.3612 0.0289 0.0093 0.0122 -0.0137 -0.0135 -0.3396 0.3298 -0.0104 -0.2545 0.2692 -0.1558 -0.0242 -0.1603 -0.0584 0.2908 0.2162 0.1969 -0.0946 -0.2234 -0.0466 -0.2744 -0.0410 -0.0180 0.0823 -0.1254 -0.0133 0.3342 125. (0.00010) RY ( 6) C 2 s( 26.60%)p 0.33( 8.83%)d 2.35( 62.42%) f 0.08( 2.16%) 126. (0.00006) RY ( 7) C 2 s( 7.60%)p 0.46( 3.50%)d 9.60( 72.95%) f 2.10( 15.95%) 127. (0.00004) RY ( 8) C 2 s( 17.52%)p 0.65( 11.45%)d 3.55( 62.10%) f 0.51( 8.94%) 128. (0.00002) RY ( 9) C 2 s( 2.24%)p 9.41( 21.12%)d23.09( 51.82%) f11.06( 24.82%) 129. (0.00001) RY (10) C 2 s( 3.95%)p12.72( 50.20%)d 8.46( 33.41%) f 3.15( 12.44%) 130. (0.00000) RY (11) C 2 s( 4.03%)p10.94( 44.02%)d10.38( 41.77%) f 2.53( 10.18%) 131. (0.00000) RY (12) C 2 s( 13.92%)p 0.62( 8.61%)d 4.30( 59.83%) f 1.27( 17.64%) 132. (0.00000) RY (13) C 2 s( 49.96%)p 0.26( 13.08%)d 0.43( 21.38%) f 0.31( 15.58%) 133. (0.00000) RY (14) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 14.56%) f99.99( 85.34%) 134. (0.00000) RY (15) C 2 s( 2.89%)p 8.30( 24.02%)d16.89( 48.89%) f 8.36( 24.20%) 135. (0.00000) RY (16) C 2 s( 6.52%)p 0.73( 4.75%)d 3.34( 21.75%) f10.27( 66.98%) 136. (0.00000) RY (17) C 2 s( 13.75%)p 3.43( 47.19%)d 2.44( 33.55%) f 0.40( 5.51%) 137. (0.00000) RY (18) C 2 s( 19.82%)p 1.07( 21.22%)d 1.89( 37.38%) f 1.09( 21.58%) 138. (0.00000) RY (19) C 2 s( 3.86%)p 1.25( 4.84%)d12.12( 46.79%) f11.54( 44.52%) 139. (0.00000) RY (20) C 2 s( 65.94%)p 0.10( 6.73%)d 0.25( 16.63%) f 0.16( 10.70%) 140. (0.00000) RY (21) C 2 s( 3.93%)p 0.60( 2.34%)d 5.54( 21.74%) f18.34( 71.99%) 141. (0.00000) RY (22) C 2 s( 1.03%)p 0.72( 0.75%)d 4.70( 4.86%) f90.28( 93.36%) 142. (0.00000) RY (23) C 2 s( 8.54%)p 1.56( 13.31%)d 6.89( 58.85%) f 2.26( 19.30%) 143. (0.00000) RY (24) C 2 s( 1.80%)p17.48( 31.37%)d17.65( 31.68%) f19.58( 35.16%) 144. (0.00000) RY (25) C 2 s( 0.49%)p57.11( 28.10%)d83.32( 40.99%) f61.84( 30.42%) 145. (0.00000) RY (26) C 2 s( 0.30%)p12.57( 3.72%)d99.99( 40.52%) f99.99( 55.47%) 146. (0.00260) RY ( 1) C 3 s( 12.81%)p 6.53( 83.65%)d 0.26( 3.29%) f 0.02( 0.24%) 0.0000 0.0037 0.3573 0.0026 -0.0209 -0.0076 -0.7677 0.0022 -0.0086 0.0733 0.0323 -0.0099 0.4873 0.0549 -0.0082 -0.0616 0.0224 -0.0418 -0.0408 -0.0917 -0.0290 0.0963 0.0234 -0.0780 -0.0196 -0.0073 0.0136 -0.0120 0.0273 0.0125 0.0277 147. (0.00207) RY ( 2) C 3 s( 34.36%)p 1.57( 53.81%)d 0.34( 11.57%) f 0.01( 0.26%) 0.0000 0.0025 0.5852 -0.0343 0.0016 0.0046 0.5295 -0.0306 -0.0210 0.4371 0.0714 -0.0140 0.2421 0.0380 -0.0295 0.0951 0.0049 0.0360 -0.0537 -0.1350 -0.0866 0.2476 0.0814 -0.0888 -0.0196 0.0012 0.0172 -0.0341 -0.0211 0.0087 -0.0164 148. (0.00125) RY ( 3) C 3 s( 0.26%)p99.99( 80.23%)d70.77( 18.13%) f 5.42( 1.39%) 0.0000 0.0007 0.0499 0.0033 -0.0076 -0.0003 -0.2992 0.0143 -0.0161 0.5796 0.0785 0.0147 -0.6073 -0.0344 -0.0041 0.0151 -0.0376 -0.0764 -0.1500 0.0124 -0.1936 0.1359 -0.2333 0.2019 0.0462 0.0059 -0.0286 -0.0841 -0.0049 -0.0074 0.0613 149. (0.00029) RY ( 4) C 3 s( 0.77%)p 1.44( 1.10%)d99.99( 95.21%) f 3.80( 2.92%) 0.0000 0.0006 -0.0370 0.0764 -0.0218 -0.0040 0.0055 0.0674 -0.0007 0.0570 0.0489 0.0038 -0.0038 -0.0279 -0.1263 -0.5891 -0.0117 0.7439 -0.0399 0.0699 0.0156 0.1326 -0.0834 -0.0664 -0.0038 -0.1173 -0.0130 0.0167 -0.0519 -0.1105 -0.0068 150. (0.00026) RY ( 5) C 3 s( 17.57%)p 0.22( 3.95%)d 3.56( 62.62%) f 0.90( 15.85%) 0.0000 -0.0093 0.3948 0.1142 0.0822 0.0043 0.0069 0.0805 -0.0060 -0.1132 -0.0988 0.0083 -0.0257 -0.0982 0.0850 0.0609 0.0748 0.1219 0.3135 0.3931 -0.2669 -0.3860 -0.3487 0.0123 0.2922 0.0951 0.0382 -0.0907 0.0206 0.0598 -0.2245 151. (0.00017) RY ( 6) C 3 s( 22.49%)p 2.54( 57.19%)d 0.76( 17.12%) f 0.14( 3.19%) 0.0000 -0.0048 -0.2853 0.3787 -0.0098 -0.0033 0.0064 -0.1958 0.0175 0.4317 -0.4300 0.0093 0.2838 -0.2852 -0.0706 0.0661 -0.1428 -0.0334 0.1441 0.0541 0.3105 0.0157 -0.1405 0.0159 0.1007 0.0240 -0.0138 -0.0090 0.0199 -0.0343 -0.1392 152. (0.00014) RY ( 7) C 3 s( 1.31%)p 9.65( 12.66%)d52.46( 68.85%) f13.09( 17.18%) 0.0000 -0.0065 0.0268 -0.0682 0.0878 0.0131 -0.0922 -0.1436 0.0083 0.1517 -0.0594 -0.0243 -0.1926 -0.1818 0.3223 -0.1932 0.3757 -0.0108 0.2558 -0.0045 0.0354 0.0012 0.5800 -0.0534 0.0154 -0.1203 0.0072 -0.0001 -0.0435 0.1612 -0.3594 153. (0.00007) RY ( 8) C 3 s( 3.23%)p 1.57( 5.06%)d21.09( 68.13%) f 7.30( 23.58%) 154. (0.00004) RY ( 9) C 3 s( 1.39%)p 1.12( 1.56%)d56.29( 78.15%) f13.61( 18.90%) 155. (0.00002) RY (10) C 3 s( 7.69%)p 7.07( 54.35%)d 3.70( 28.46%) f 1.23( 9.49%) 156. (0.00001) RY (11) C 3 s( 4.47%)p 4.74( 21.19%)d15.76( 70.44%) f 0.87( 3.90%) 157. (0.00001) RY (12) C 3 s( 8.25%)p 5.59( 46.14%)d 4.52( 37.33%) f 1.00( 8.27%) 158. (0.00000) RY (13) C 3 s( 28.67%)p 1.21( 34.66%)d 1.09( 31.20%) f 0.19( 5.47%) 159. (0.00000) RY (14) C 3 s( 23.33%)p 1.78( 41.46%)d 0.94( 21.97%) f 0.57( 13.25%) 160. (0.00000) RY (15) C 3 s( 25.03%)p 0.10( 2.61%)d 2.11( 52.85%) f 0.78( 19.51%) 161. (0.00000) RY (16) C 3 s( 37.18%)p 0.06( 2.25%)d 1.06( 39.44%) f 0.57( 21.13%) 162. (0.00000) RY (17) C 3 s( 13.51%)p 1.61( 21.78%)d 2.28( 30.74%) f 2.51( 33.97%) 163. (0.00000) RY (18) C 3 s( 23.12%)p 0.50( 11.64%)d 1.82( 42.13%) f 1.00( 23.11%) 164. (0.00000) RY (19) C 3 s( 10.12%)p 1.25( 12.60%)d 3.83( 38.79%) f 3.80( 38.50%) 165. (0.00000) RY (20) C 3 s( 2.00%)p 8.01( 16.04%)d16.02( 32.05%) f24.94( 49.91%) 166. (0.00000) RY (21) C 3 s( 3.82%)p 1.08( 4.12%)d 7.52( 28.74%) f16.56( 63.32%) 167. (0.00000) RY (22) C 3 s( 0.10%)p10.50( 1.03%)d59.84( 5.90%) f99.99( 92.97%) 168. (0.00000) RY (23) C 3 s( 0.51%)p 1.83( 0.93%)d45.55( 23.20%) f99.99( 75.36%) 169. (0.00000) RY (24) C 3 s( 1.49%)p 8.08( 12.01%)d28.31( 42.09%) f29.87( 44.41%) 170. (0.00000) RY (25) C 3 s( 13.61%)p 0.87( 11.91%)d 2.96( 40.35%) f 2.51( 34.14%) 171. (0.00000) RY (26) C 3 s( 2.91%)p 2.26( 6.57%)d 3.72( 10.83%) f27.40( 79.69%) 172. (0.00429) RY ( 1) C 4 s( 38.25%)p 1.32( 50.59%)d 0.29( 10.99%) f 0.00( 0.18%) 0.0000 0.0082 0.6180 0.0209 -0.0027 -0.0145 -0.5402 0.0122 0.0325 -0.2741 -0.1283 0.0059 0.3470 0.0253 -0.1979 0.0028 0.0763 -0.0232 0.0358 0.0521 -0.0780 0.2065 -0.0964 0.0480 -0.0044 -0.0075 -0.0124 0.0338 -0.0184 0.0030 0.0065 173. (0.00215) RY ( 2) C 4 s( 16.10%)p 4.52( 72.74%)d 0.65( 10.47%) f 0.04( 0.69%) 0.0000 0.0102 0.3994 -0.0360 -0.0112 -0.0136 -0.1678 -0.0145 0.0143 0.6034 -0.1240 0.0340 -0.5283 -0.1971 -0.0995 -0.0139 0.0410 -0.0137 0.1067 -0.0159 -0.1425 -0.0533 0.2335 -0.0585 0.0672 -0.0253 -0.0089 -0.0281 -0.0205 0.0185 -0.0097 174. (0.00159) RY ( 3) C 4 s( 13.06%)p 4.99( 65.14%)d 1.63( 21.32%) f 0.04( 0.48%) 0.0000 -0.0088 0.3596 -0.0340 0.0084 0.0161 0.5243 -0.1364 0.0082 -0.5127 -0.0278 0.0166 -0.2519 -0.1738 0.0332 -0.0408 -0.1528 -0.0930 0.0609 -0.1251 -0.1480 0.2315 0.2834 -0.0569 0.0093 -0.0029 0.0011 0.0357 -0.0414 0.0192 0.0374 175. (0.00051) RY ( 4) C 4 s( 2.84%)p10.87( 30.90%)d22.37( 63.59%) f 0.94( 2.67%) 0.0000 0.0053 0.1642 -0.0056 -0.0372 -0.0045 0.4194 0.1245 0.0132 0.1936 -0.2335 -0.0116 0.0581 0.1481 -0.1553 -0.3696 0.3280 0.2713 -0.2585 -0.0810 -0.1259 0.1790 -0.4155 -0.0049 0.0603 0.0477 0.0119 0.0403 -0.0388 0.0494 -0.1227 176. (0.00036) RY ( 5) C 4 s( 0.98%)p35.59( 34.82%)d63.69( 62.30%) f 1.94( 1.90%) 0.0000 -0.0026 0.0784 0.0602 0.0039 -0.0145 -0.1069 -0.1197 -0.0043 -0.1309 0.2443 0.0026 -0.4022 0.2892 0.0953 0.0295 0.4847 -0.3927 -0.1630 -0.1504 0.3651 0.1057 -0.1655 -0.0527 0.0006 0.0298 -0.0487 0.0049 -0.0253 -0.0893 0.0843 177. (0.00016) RY ( 6) C 4 s( 3.56%)p 7.37( 26.22%)d16.61( 59.14%) f 3.11( 11.08%) 0.0000 -0.0070 -0.0003 0.1796 0.0575 -0.0124 -0.1992 -0.2703 0.0101 -0.1289 0.1885 0.0009 -0.1869 0.2493 0.3327 -0.3545 0.0422 0.3822 0.0615 0.0967 -0.4107 -0.1456 -0.0093 -0.0640 -0.2033 -0.0152 -0.0491 0.1040 0.1017 -0.0073 0.2136 178. (0.00013) RY ( 7) C 4 s( 1.91%)p 8.08( 15.45%)d37.75( 72.21%) f 5.45( 10.43%) 0.0000 -0.0040 -0.0873 0.0976 0.0444 0.0136 0.1139 -0.0101 -0.0084 -0.2028 -0.2849 -0.0071 -0.1244 0.0580 -0.4673 0.1275 0.2138 -0.0218 0.4128 0.1671 -0.0581 -0.3983 -0.1792 -0.2210 -0.1015 -0.0190 -0.0204 -0.0917 -0.1382 -0.0831 0.2425 179. (0.00006) RY ( 8) C 4 s( 24.32%)p 1.65( 40.04%)d 1.21( 29.47%) f 0.25( 6.17%) 180. (0.00005) RY ( 9) C 4 s( 11.00%)p 2.51( 27.63%)d 4.32( 47.54%) f 1.26( 13.82%) 181. (0.00002) RY (10) C 4 s( 4.42%)p13.72( 60.63%)d 3.88( 17.15%) f 4.03( 17.80%) 182. (0.00002) RY (11) C 4 s( 5.86%)p 2.37( 13.91%)d 9.05( 53.00%) f 4.65( 27.23%) 183. (0.00001) RY (12) C 4 s( 3.45%)p 5.26( 18.14%)d21.40( 73.87%) f 1.31( 4.54%) 184. (0.00001) RY (13) C 4 s( 2.46%)p17.85( 43.87%)d11.06( 27.19%) f10.77( 26.48%) 185. (0.00001) RY (14) C 4 s( 1.47%)p30.71( 45.11%)d24.34( 35.75%) f12.03( 17.67%) 186. (0.00000) RY (15) C 4 s( 15.21%)p 0.26( 3.90%)d 3.43( 52.22%) f 1.89( 28.67%) 187. (0.00000) RY (16) C 4 s( 27.95%)p 0.43( 12.14%)d 1.97( 55.02%) f 0.17( 4.89%) 188. (0.00000) RY (17) C 4 s( 8.40%)p 0.36( 2.99%)d 7.61( 63.94%) f 2.94( 24.67%) 189. (0.00000) RY (18) C 4 s( 18.88%)p 1.13( 21.31%)d 2.49( 47.07%) f 0.68( 12.74%) 190. (0.00000) RY (19) C 4 s( 33.54%)p 0.02( 0.77%)d 1.18( 39.68%) f 0.78( 26.01%) 191. (0.00000) RY (20) C 4 s( 0.89%)p 2.83( 2.50%)d47.85( 42.40%) f61.18( 54.21%) 192. (0.00000) RY (21) C 4 s( 8.61%)p 0.39( 3.34%)d 5.61( 48.33%) f 4.61( 39.72%) 193. (0.00000) RY (22) C 4 s( 31.55%)p 0.03( 0.86%)d 0.31( 9.72%) f 1.83( 57.87%) 194. (0.00000) RY (23) C 4 s( 3.84%)p 0.23( 0.89%)d 3.01( 11.56%) f21.81( 83.71%) 195. (0.00000) RY (24) C 4 s( 1.25%)p 0.34( 0.43%)d 5.97( 7.46%) f72.62( 90.86%) 196. (0.00000) RY (25) C 4 s( 3.76%)p 0.18( 0.68%)d 6.33( 23.81%) f19.08( 71.76%) 197. (0.00000) RY (26) C 4 s( 16.35%)p 0.34( 5.53%)d 0.88( 14.43%) f 3.89( 63.68%) 198. (0.00475) RY ( 1) N 5 s( 6.74%)p13.14( 88.58%)d 0.66( 4.47%) f 0.03( 0.20%) 0.0000 -0.0065 0.2564 0.0398 0.0063 0.0066 -0.3169 0.0294 -0.0367 0.8822 -0.0122 0.0088 -0.0663 -0.0123 0.0220 -0.0073 0.0414 0.0878 0.0574 -0.0597 0.0383 -0.1586 0.0268 -0.0230 0.0000 0.0033 0.0066 0.0278 -0.0214 -0.0267 0.0042 199. (0.00201) RY ( 2) N 5 s( 0.07%)p99.99( 95.80%)d62.03( 4.06%) f 1.14( 0.07%) 0.0000 -0.0065 0.0216 0.0117 0.0033 0.0174 0.8604 -0.0810 0.0021 0.3345 0.0137 -0.0059 0.3139 0.0170 0.0008 -0.0752 0.0138 -0.0608 -0.0782 0.0944 -0.0506 -0.0632 0.0859 0.0457 0.0005 -0.0077 -0.0181 -0.0009 0.0077 -0.0141 0.0101 200. (0.00135) RY ( 3) N 5 s( 11.39%)p 7.22( 82.22%)d 0.56( 6.33%) f 0.01( 0.06%) 0.0000 0.0142 0.3367 0.0170 -0.0072 -0.0237 -0.2823 0.0805 -0.0097 -0.1358 0.0173 0.0137 0.8459 -0.0294 -0.0387 0.0910 0.1137 -0.1172 -0.0450 0.0138 0.0227 -0.0326 0.1325 0.0746 0.0010 -0.0001 -0.0203 -0.0057 0.0101 0.0046 0.0002 201. (0.00038) RY ( 4) N 5 s( 53.90%)p 0.28( 15.01%)d 0.53( 28.44%) f 0.05( 2.65%) 0.0000 0.0119 0.7135 0.1723 -0.0013 -0.0221 0.1398 0.0633 -0.0068 -0.1518 0.1985 0.0142 -0.2467 -0.0506 -0.3259 -0.1650 0.1364 0.0480 0.1805 0.0692 -0.2392 0.1467 -0.0900 -0.0761 0.0487 0.0292 0.0287 -0.1321 0.0574 0.0151 -0.0385 202. (0.00019) RY ( 5) N 5 s( 11.82%)p 0.78( 9.26%)d 6.50( 76.84%) f 0.18( 2.09%) 0.0000 -0.0113 -0.1889 0.2870 -0.0006 -0.0366 0.0544 0.1110 0.0118 0.0203 -0.1923 0.0354 0.1844 0.0565 -0.4936 0.1065 -0.3688 0.1736 0.4572 -0.2149 0.1022 -0.1197 -0.2580 0.0274 0.0769 0.0043 0.0623 -0.0251 0.0083 -0.0719 -0.0720 203. (0.00017) RY ( 6) N 5 s( 2.75%)p 3.50( 9.63%)d30.73( 84.64%) f 1.08( 2.97%) 0.0000 -0.0140 -0.0179 0.1634 0.0180 0.0224 -0.0468 -0.1442 0.0419 0.0954 0.1459 0.0050 0.1826 0.0856 0.2759 0.1658 -0.2471 0.1911 -0.2505 -0.0397 -0.4026 0.3057 -0.5271 -0.2180 0.0288 -0.0440 -0.0104 -0.0936 0.0784 0.0811 -0.0732 204. (0.00011) RY ( 7) N 5 s( 0.30%)p68.16( 20.27%)d99.99( 74.97%) f15.00( 4.46%) 0.0000 0.0035 0.0121 -0.0324 0.0420 -0.0023 -0.1012 -0.2910 0.0140 0.0178 -0.2849 -0.0204 -0.0882 0.1338 -0.2042 0.0966 -0.2400 -0.1975 -0.1272 -0.0461 -0.5960 -0.0869 0.3408 0.3237 0.0636 -0.0159 -0.0018 -0.0082 0.1545 -0.0086 -0.1277 205. (0.00008) RY ( 8) N 5 s( 3.63%)p 1.15( 4.19%)d23.07( 83.79%) f 2.31( 8.39%) 206. (0.00004) RY ( 9) N 5 s( 15.15%)p 2.90( 43.92%)d 2.22( 33.68%) f 0.48( 7.25%) 207. (0.00003) RY (10) N 5 s( 1.95%)p 5.20( 10.14%)d42.39( 82.72%) f 2.66( 5.18%) 208. (0.00001) RY (11) N 5 s( 18.38%)p 1.64( 30.23%)d 2.59( 47.70%) f 0.20( 3.69%) 209. (0.00001) RY (12) N 5 s( 0.84%)p55.80( 46.76%)d53.47( 44.80%) f 9.08( 7.61%) 210. (0.00001) RY (13) N 5 s( 30.49%)p 0.61( 18.48%)d 1.31( 40.05%) f 0.36( 10.98%) 211. (0.00000) RY (14) N 5 s( 6.49%)p 4.55( 29.51%)d 7.73( 50.19%) f 2.13( 13.82%) 212. (0.00000) RY (15) N 5 s( 6.82%)p 0.80( 5.46%)d 8.33( 56.85%) f 4.53( 30.87%) 213. (0.00000) RY (16) N 5 s( 55.68%)p 0.04( 2.39%)d 0.45( 24.87%) f 0.31( 17.06%) 214. (0.00000) RY (17) N 5 s( 0.53%)p 5.11( 2.71%)d99.99( 70.83%) f48.89( 25.94%) 215. (0.00000) RY (18) N 5 s( 21.73%)p 0.12( 2.58%)d 1.78( 38.67%) f 1.70( 37.02%) 216. (0.00000) RY (19) N 5 s( 4.07%)p 4.28( 17.42%)d 4.10( 16.70%) f15.19( 61.81%) 217. (0.00000) RY (20) N 5 s( 14.53%)p 0.07( 0.97%)d 2.75( 39.93%) f 3.07( 44.57%) 218. (0.00000) RY (21) N 5 s( 1.99%)p 1.87( 3.73%)d 2.93( 5.83%) f44.46( 88.45%) 219. (0.00000) RY (22) N 5 s( 13.38%)p 0.06( 0.84%)d 2.17( 29.02%) f 4.24( 56.76%) 220. (0.00000) RY (23) N 5 s( 5.21%)p 0.23( 1.20%)d 1.13( 5.86%) f16.84( 87.72%) 221. (0.00000) RY (24) N 5 s( 1.68%)p31.87( 53.48%)d 8.85( 14.86%) f17.88( 29.99%) 222. (0.00000) RY (25) N 5 s( 4.28%)p 1.28( 5.47%)d 3.40( 14.58%) f17.67( 75.66%) 223. (0.00000) RY (26) N 5 s( 6.37%)p 0.15( 0.97%)d 2.82( 18.00%) f11.71( 74.65%) 224. (0.00417) RY ( 1) N 6 s( 2.11%)p43.19( 91.24%)d 3.11( 6.57%) f 0.04( 0.08%) 0.0000 0.0058 0.1449 -0.0099 -0.0036 0.0218 0.8189 0.0215 -0.0095 0.3160 -0.0042 -0.0056 -0.3753 -0.0048 -0.0212 -0.0254 -0.0229 -0.1669 0.0565 0.1142 0.0421 0.0810 -0.0454 -0.0977 0.0163 -0.0130 -0.0115 0.0057 0.0079 0.0006 0.0126 225. (0.00121) RY ( 2) N 6 s( 0.00%)p 1.00( 77.91%)d 0.28( 21.57%) f 0.01( 0.52%) 0.0000 0.0005 0.0011 0.0012 -0.0006 0.0001 -0.4222 0.0569 -0.0011 0.6700 0.1275 0.0034 -0.3617 0.0397 -0.2384 0.0018 -0.1126 -0.0221 0.0538 -0.0660 -0.3660 0.0002 0.0005 -0.0670 0.0387 0.0400 0.0330 0.0243 -0.0069 -0.0193 -0.0056 226. (0.00103) RY ( 3) N 6 s( 2.64%)p 3.97( 10.50%)d32.69( 86.43%) f 0.16( 0.42%) 0.0000 -0.0008 0.1617 0.0173 0.0021 -0.0082 0.0966 0.0335 -0.0110 0.0605 0.0484 -0.0086 0.2971 0.0021 0.1104 -0.0269 -0.3439 -0.2396 -0.6377 -0.1342 -0.2785 -0.1936 -0.3642 -0.0583 0.0211 -0.0223 0.0441 -0.0155 -0.0263 -0.0197 0.0049 227. (0.00099) RY ( 4) N 6 s( 5.76%)p12.89( 74.21%)d 3.40( 19.57%) f 0.08( 0.46%) 0.0000 -0.0028 0.2395 0.0134 0.0052 -0.0016 0.0853 0.0388 0.0087 0.4679 -0.0127 -0.0117 0.7168 0.0141 -0.0311 0.1283 0.1546 -0.1208 0.2521 0.0779 0.0183 0.0566 0.1636 0.1997 -0.0039 -0.0480 0.0098 0.0356 0.0130 0.0025 -0.0267 228. (0.00034) RY ( 5) N 6 s( 49.54%)p 0.19( 9.57%)d 0.79( 39.38%) f 0.03( 1.51%) 0.0000 0.0083 0.6978 -0.0917 -0.0082 0.0168 -0.1205 -0.1435 -0.0156 -0.1575 0.0714 0.0285 -0.1547 -0.0738 0.3786 -0.0239 -0.3398 -0.0104 0.1976 -0.0043 -0.1194 0.0377 0.2779 0.0479 -0.0918 0.0420 0.0152 0.0301 -0.0579 -0.0200 0.0013 229. (0.00020) RY ( 6) N 6 s( 10.03%)p 0.20( 1.96%)d 8.66( 86.91%) f 0.11( 1.09%) 0.0000 -0.0033 0.3041 0.0876 -0.0143 -0.0219 -0.0648 0.0598 0.0104 -0.0507 -0.0498 0.0059 -0.0690 0.0379 0.0285 -0.1044 0.6934 -0.0467 -0.4128 0.1391 -0.2257 0.1228 0.2585 -0.2278 0.0490 0.0225 -0.0757 -0.0088 -0.0152 -0.0068 0.0433 230. (0.00013) RY ( 7) N 6 s( 0.05%)p99.99( 19.51%)d99.99( 78.37%) f42.29( 2.07%) 0.0000 -0.0001 0.0169 0.0141 -0.0023 0.0041 0.1976 -0.0295 0.0087 -0.3690 -0.0712 0.0007 0.1172 -0.0098 -0.5020 0.1571 -0.0941 0.0112 0.2056 -0.1048 -0.6373 0.1842 0.0569 -0.0378 -0.0075 0.0103 -0.0587 0.0707 0.0971 -0.0282 -0.0433 231. (0.00007) RY ( 8) N 6 s( 1.38%)p15.61( 21.53%)d38.78( 53.48%) f17.12( 23.61%) 232. (0.00005) RY ( 9) N 6 s( 25.02%)p 0.95( 23.68%)d 1.65( 41.23%) f 0.40( 10.06%) 233. (0.00003) RY (10) N 6 s( 12.63%)p 1.45( 18.32%)d 4.60( 58.06%) f 0.87( 10.99%) 234. (0.00002) RY (11) N 6 s( 6.90%)p 6.71( 46.26%)d 4.65( 32.10%) f 2.14( 14.75%) 235. (0.00001) RY (12) N 6 s( 10.80%)p 0.10( 1.06%)d 3.47( 37.51%) f 4.69( 50.63%) 236. (0.00001) RY (13) N 6 s( 0.34%)p 4.79( 1.62%)d99.99( 82.96%) f44.72( 15.09%) 237. (0.00001) RY (14) N 6 s( 10.83%)p 4.81( 52.13%)d 1.69( 18.27%) f 1.73( 18.76%) 238. (0.00000) RY (15) N 6 s( 3.08%)p 1.05( 3.22%)d 8.66( 26.68%) f21.75( 67.02%) 239. (0.00000) RY (16) N 6 s( 22.09%)p 0.30( 6.52%)d 2.65( 58.48%) f 0.58( 12.91%) 240. (0.00000) RY (17) N 6 s( 28.38%)p 0.96( 27.33%)d 0.85( 24.17%) f 0.71( 20.12%) 241. (0.00000) RY (18) N 6 s( 5.50%)p 2.20( 12.09%)d 2.20( 12.11%) f12.79( 70.31%) 242. (0.00000) RY (19) N 6 s( 0.52%)p 0.24( 0.13%)d74.33( 38.98%) f99.99( 60.37%) 243. (0.00000) RY (20) N 6 s( 1.72%)p11.50( 19.74%)d 9.58( 16.45%) f36.17( 62.10%) 244. (0.00000) RY (21) N 6 s( 37.58%)p 0.01( 0.45%)d 1.14( 42.69%) f 0.51( 19.28%) 245. (0.00000) RY (22) N 6 s( 1.12%)p49.96( 55.91%)d15.97( 17.87%) f22.43( 25.10%) 246. (0.00000) RY (23) N 6 s( 1.07%)p 3.06( 3.26%)d16.75( 17.84%) f73.08( 77.84%) 247. (0.00000) RY (24) N 6 s( 29.72%)p 0.24( 7.09%)d 1.21( 35.88%) f 0.92( 27.30%) 248. (0.00000) RY (25) N 6 s( 7.99%)p 0.60( 4.82%)d 4.36( 34.84%) f 6.55( 52.35%) 249. (0.00000) RY (26) N 6 s( 23.42%)p 0.44( 10.41%)d 0.47( 11.00%) f 2.35( 55.16%) 250. (0.00392) RY ( 1) C 7 s( 5.94%)p13.92( 82.71%)d 1.74( 10.33%) f 0.17( 1.03%) 0.0000 -0.0023 0.2432 -0.0158 0.0038 -0.0136 0.7510 0.0081 0.0107 0.0621 0.1164 0.0148 0.4944 -0.0256 0.0712 -0.0656 0.0073 -0.2858 -0.0361 -0.0292 0.0619 -0.0284 -0.0734 -0.0030 0.0402 0.0680 -0.0251 -0.0305 -0.0163 0.0465 -0.0064 251. (0.00346) RY ( 2) C 7 s( 2.07%)p42.05( 86.85%)d 4.95( 10.23%) f 0.42( 0.86%) 0.0000 -0.0045 0.1396 -0.0339 0.0008 -0.0108 0.0413 0.1211 -0.0008 -0.9131 -0.0930 0.0075 -0.0518 -0.0826 -0.1132 -0.0157 -0.0043 -0.1125 0.1315 -0.1998 -0.0781 -0.0640 0.0111 0.0947 -0.0005 0.0296 -0.0399 -0.0567 0.0161 -0.0499 -0.0120 252. (0.00303) RY ( 3) C 7 s( 0.58%)p99.99( 91.55%)d12.66( 7.40%) f 0.79( 0.46%) 0.0000 0.0144 0.0631 -0.0393 0.0106 -0.0078 -0.5215 0.0618 -0.0018 -0.0563 0.0051 0.0239 0.7973 0.0158 0.0531 -0.0432 -0.0234 0.0448 0.0033 0.0938 -0.0654 0.0472 0.0056 0.2267 0.0277 -0.0303 0.0139 -0.0249 0.0366 0.0111 -0.0260 253. (0.00125) RY ( 4) C 7 s( 58.61%)p 0.35( 20.72%)d 0.26( 15.04%) f 0.10( 5.63%) 0.0000 0.0099 0.7532 0.1365 -0.0048 -0.0130 -0.1284 -0.1287 -0.0020 0.0809 0.0718 0.0296 -0.1077 -0.3870 -0.0446 0.1830 -0.0387 0.1688 0.0873 0.0902 0.0123 -0.0440 -0.2382 -0.1018 0.1335 -0.1554 0.0117 -0.0202 0.0888 0.0305 -0.0709 254. (0.00075) RY ( 5) C 7 s( 0.10%)p42.99( 4.23%)d99.99( 91.44%) f42.90( 4.23%) 0.0000 -0.0017 0.0082 0.0302 0.0009 -0.0126 0.1106 -0.0276 -0.0209 0.1274 0.0889 -0.0080 0.0424 0.0526 -0.2370 -0.1340 -0.2985 0.2617 0.6753 -0.0717 0.0645 -0.2496 0.3557 0.1690 -0.0759 -0.0586 -0.1070 0.0221 0.0395 0.1397 0.0072 255. (0.00044) RY ( 6) C 7 s( 17.30%)p 0.92( 15.89%)d 3.60( 62.35%) f 0.26( 4.46%) 0.0000 -0.0146 0.0434 0.4132 0.0135 0.0024 0.1464 0.1561 0.0076 -0.0446 0.0391 -0.0203 -0.1644 0.2865 0.0082 -0.0957 -0.1739 0.1034 -0.0996 0.3488 -0.1226 0.1963 -0.1941 0.5921 0.1644 -0.0881 -0.0719 -0.0290 0.0052 -0.0130 -0.0598 256. (0.00035) RY ( 7) C 7 s( 0.27%)p 7.86( 2.12%)d99.99( 87.30%) f38.35( 10.32%) 0.0000 0.0003 0.0153 0.0494 0.0044 -0.0065 -0.0904 0.0321 -0.0143 -0.0781 -0.0571 -0.0056 -0.0422 -0.0228 0.2512 0.2359 -0.3035 -0.3337 0.1871 0.1538 0.4739 0.4918 0.1373 -0.0832 -0.0953 0.0348 -0.1710 0.1271 0.0893 0.1950 -0.0380 257. (0.00025) RY ( 8) C 7 s( 0.39%)p12.18( 4.69%)d99.99( 89.93%) f12.97( 5.00%) 0.0000 0.0040 0.0329 0.0514 -0.0104 -0.0001 -0.0335 -0.1419 -0.0011 0.0767 0.1081 -0.0028 0.0062 0.0896 -0.3559 0.2305 0.0860 -0.3764 0.2334 0.1494 -0.5948 0.3309 0.1175 -0.1288 -0.0871 -0.0141 -0.0345 -0.1587 -0.1012 -0.0412 0.0620 258. (0.00019) RY ( 9) C 7 s( 8.94%)p 1.34( 12.02%)d 7.69( 68.74%) f 1.15( 10.29%) 0.0000 -0.0041 -0.2044 0.2149 0.0376 0.0002 -0.1843 0.0646 0.0005 0.1482 0.1037 -0.0022 -0.0308 -0.2200 -0.2844 -0.2628 -0.2136 -0.4807 0.0304 -0.3278 0.1159 -0.1160 -0.3520 0.0414 0.1145 -0.1255 -0.0221 -0.0561 -0.0463 0.0229 -0.2603 259. (0.00015) RY (10) C 7 s( 10.88%)p 1.53( 16.66%)d 3.83( 41.68%) f 2.83( 30.78%) 0.0000 0.0123 0.2869 0.1366 -0.0876 -0.0050 -0.1887 -0.1284 0.0025 0.1138 -0.1159 -0.0043 -0.1144 0.2739 0.3453 0.0515 0.0299 -0.3045 0.0787 -0.1272 -0.0546 -0.3763 0.0258 0.1837 -0.1588 0.4543 -0.1303 -0.0655 -0.2260 -0.0510 -0.0353 260. (0.00009) RY (11) C 7 s( 40.64%)p 0.61( 24.80%)d 0.46( 18.56%) f 0.39( 16.00%) 261. (0.00004) RY (12) C 7 s( 1.79%)p24.00( 42.86%)d25.65( 45.82%) f 5.34( 9.54%) 262. (0.00004) RY (13) C 7 s( 8.55%)p 1.27( 10.86%)d 2.49( 21.27%) f 6.94( 59.32%) 263. (0.00001) RY (14) C 7 s( 10.59%)p 1.74( 18.42%)d 2.95( 31.23%) f 3.75( 39.76%) 264. (0.00001) RY (15) C 7 s( 15.06%)p 1.57( 23.63%)d 3.37( 50.68%) f 0.71( 10.63%) 265. (0.00001) RY (16) C 7 s( 15.32%)p 1.20( 18.34%)d 3.50( 53.63%) f 0.83( 12.70%) 266. (0.00000) RY (17) C 7 s( 3.68%)p 6.79( 25.01%)d12.39( 45.65%) f 6.96( 25.65%) 267. (0.00000) RY (18) C 7 s( 1.70%)p14.21( 24.16%)d36.58( 62.19%) f 7.03( 11.95%) 268. (0.00000) RY (19) C 7 s( 8.60%)p 3.10( 26.68%)d 6.68( 57.47%) f 0.84( 7.25%) 269. (0.00000) RY (20) C 7 s( 2.57%)p 2.84( 7.28%)d 7.10( 18.22%) f28.04( 71.94%) 270. (0.00000) RY (21) C 7 s( 71.43%)p 0.04( 2.86%)d 0.05( 3.45%) f 0.31( 22.25%) 271. (0.00000) RY (22) C 7 s( 0.98%)p32.53( 31.98%)d50.44( 49.59%) f17.76( 17.46%) 272. (0.00000) RY (23) C 7 s( 0.70%)p 6.72( 4.73%)d51.37( 36.20%) f82.82( 58.36%) 273. (0.00000) RY (24) C 7 s( 0.69%)p 0.26( 0.18%)d13.48( 9.37%) f99.99( 89.76%) 274. (0.00000) RY (25) C 7 s( 0.75%)p 0.36( 0.27%)d10.38( 7.76%) f99.99( 91.23%) 275. (0.00000) RY (26) C 7 s( 11.90%)p 0.07( 0.87%)d 0.35( 4.20%) f 6.98( 83.03%) 276. (0.00238) RY ( 1) C 8 s( 6.83%)p12.50( 85.43%)d 1.08( 7.38%) f 0.05( 0.35%) 0.0000 -0.0021 0.2609 0.0158 0.0055 0.0022 -0.4338 -0.0439 -0.0010 0.0269 0.0413 0.0004 -0.8109 -0.0640 -0.0067 -0.0438 0.1756 -0.1290 -0.0218 0.0700 -0.0341 0.0703 -0.1029 -0.0484 -0.0068 0.0351 -0.0255 0.0050 -0.0225 -0.0081 0.0320 277. (0.00095) RY ( 2) C 8 s( 23.25%)p 2.60( 60.49%)d 0.67( 15.66%) f 0.03( 0.59%) 0.0000 -0.0015 0.4821 0.0027 -0.0094 -0.0017 0.6550 0.0178 -0.0161 -0.2501 0.2945 -0.0018 -0.1596 -0.0240 -0.1329 -0.0122 -0.0701 -0.1227 -0.2543 0.0061 -0.1938 -0.0931 -0.0594 -0.0661 -0.0075 0.0429 -0.0375 0.0222 -0.0192 0.0417 -0.0059 278. (0.00081) RY ( 3) C 8 s( 21.90%)p 2.77( 60.57%)d 0.77( 16.84%) f 0.03( 0.69%) 0.0000 -0.0025 0.4679 -0.0073 -0.0046 0.0112 0.1649 -0.2155 0.0100 0.6798 -0.1679 0.0050 0.1246 -0.1609 -0.0061 0.0822 0.2025 0.0270 0.0478 0.1301 0.2308 0.1014 0.1923 -0.0144 0.0037 0.0319 -0.0217 -0.0407 -0.0307 -0.0530 0.0050 279. (0.00019) RY ( 4) C 8 s( 7.39%)p 3.21( 23.74%)d 8.69( 64.18%) f 0.63( 4.69%) 0.0000 -0.0051 0.2679 -0.0096 0.0445 -0.0325 -0.1722 -0.0888 0.0171 -0.2057 -0.0228 0.0136 0.3060 0.2487 -0.0296 0.1167 0.6585 -0.0131 -0.0029 -0.1233 -0.1749 -0.0522 -0.2831 0.2548 -0.0960 -0.0525 0.0479 0.1003 -0.1212 -0.0574 -0.0677 280. (0.00012) RY ( 5) C 8 s( 0.75%)p17.39( 13.05%)d99.99( 77.90%) f11.06( 8.30%) 0.0000 0.0002 -0.0280 0.0796 -0.0195 -0.0170 -0.2439 -0.0193 -0.0025 -0.0778 0.0679 -0.0008 0.1838 -0.1608 0.2376 0.0315 0.1991 -0.0910 -0.5810 0.1925 -0.2405 -0.0995 0.4543 -0.1577 0.1523 0.0278 -0.1808 -0.0998 0.0498 0.0625 0.1000 281. (0.00011) RY ( 6) C 8 s( 0.58%)p30.37( 17.72%)d99.99( 73.70%) f13.70( 8.00%) 0.0000 -0.0008 0.0621 -0.0402 0.0190 -0.0119 -0.1368 0.0578 -0.0251 0.3589 -0.0974 -0.0071 0.0943 0.0848 0.1054 -0.1715 -0.3397 0.0428 -0.4872 0.0437 -0.1439 -0.0936 -0.5420 0.1291 -0.2042 -0.1214 -0.0628 -0.0506 -0.0838 0.0951 0.0304 282. (0.00007) RY ( 7) C 8 s( 0.04%)p99.99( 17.03%)d99.99( 80.97%) f55.30( 1.96%) 283. (0.00006) RY ( 8) C 8 s( 0.58%)p89.10( 51.64%)d59.35( 34.40%) f23.09( 13.38%) 284. (0.00003) RY ( 9) C 8 s( 19.79%)p 1.93( 38.09%)d 1.74( 34.36%) f 0.39( 7.76%) 285. (0.00002) RY (10) C 8 s( 10.57%)p 2.97( 31.41%)d 3.16( 33.36%) f 2.33( 24.66%) 286. (0.00001) RY (11) C 8 s( 5.31%)p 8.84( 46.89%)d 5.37( 28.51%) f 3.64( 19.30%) 287. (0.00001) RY (12) C 8 s( 0.75%)p24.59( 18.46%)d66.65( 50.03%) f40.97( 30.76%) 288. (0.00000) RY (13) C 8 s( 2.52%)p32.45( 81.76%)d 3.47( 8.74%) f 2.77( 6.98%) 289. (0.00000) RY (14) C 8 s( 81.08%)p 0.03( 2.45%)d 0.09( 7.00%) f 0.12( 9.47%) 290. (0.00000) RY (15) C 8 s( 10.30%)p 0.21( 2.12%)d 3.98( 40.95%) f 4.53( 46.64%) 291. (0.00000) RY (16) C 8 s( 18.43%)p 0.19( 3.46%)d 1.69( 31.12%) f 2.55( 46.99%) 292. (0.00000) RY (17) C 8 s( 4.37%)p 0.11( 0.47%)d11.58( 50.65%) f10.17( 44.50%) 293. (0.00000) RY (18) C 8 s( 10.25%)p 0.89( 9.11%)d 2.54( 26.02%) f 5.33( 54.62%) 294. (0.00000) RY (19) C 8 s( 3.65%)p 5.25( 19.15%)d 7.06( 25.75%) f14.11( 51.45%) 295. (0.00000) RY (20) C 8 s( 12.46%)p 0.14( 1.70%)d 1.49( 18.56%) f 5.40( 67.28%) 296. (0.00000) RY (21) C 8 s( 0.94%)p 1.29( 1.22%)d58.58( 55.26%) f45.13( 42.58%) 297. (0.00000) RY (22) C 8 s( 1.97%)p 1.38( 2.73%)d25.32( 49.88%) f23.05( 45.42%) 298. (0.00000) RY (23) C 8 s( 38.86%)p 0.03( 0.98%)d 1.31( 50.86%) f 0.24( 9.31%) 299. (0.00000) RY (24) C 8 s( 16.09%)p 0.39( 6.27%)d 1.12( 17.95%) f 3.71( 59.69%) 300. (0.00000) RY (25) C 8 s( 0.12%)p 7.23( 0.84%)d99.99( 51.80%) f99.99( 47.25%) 301. (0.00000) RY (26) C 8 s( 1.31%)p 2.91( 3.81%)d36.26( 47.58%) f36.04( 47.29%) 302. (0.01126) RY ( 1) C 9 s( 16.24%)p 5.10( 82.76%)d 0.04( 0.72%) f 0.02( 0.27%) 0.0000 0.0382 0.3933 -0.0789 -0.0024 0.0077 0.1028 0.0108 0.0096 0.2055 0.0147 -0.0530 -0.8779 -0.0283 0.0106 -0.0066 -0.0034 -0.0101 -0.0192 -0.0144 -0.0061 0.0051 0.0717 0.0343 0.0425 -0.0160 -0.0260 -0.0011 0.0011 -0.0008 -0.0016 303. (0.00366) RY ( 2) C 9 s( 2.54%)p25.40( 64.61%)d12.68( 32.24%) f 0.24( 0.61%) 0.0000 0.0021 0.1262 0.0972 -0.0069 0.0193 0.6684 -0.2634 -0.0043 -0.3383 0.1127 -0.0047 0.0370 0.0333 0.0817 -0.0220 -0.4532 0.1887 0.2407 -0.0603 0.0952 -0.0401 -0.0123 -0.0426 -0.0139 0.0588 -0.0286 -0.0179 -0.0281 0.0040 -0.0222 304. (0.00326) RY ( 3) C 9 s( 0.10%)p16.62( 1.66%)d99.99( 97.82%) f 4.22( 0.42%) 0.0000 -0.0008 0.0277 0.0145 0.0040 -0.0141 -0.0083 0.0161 -0.0226 -0.0973 -0.0407 -0.0079 0.0031 -0.0657 -0.1373 -0.0368 0.4379 0.0827 0.7190 0.1542 0.2001 0.0366 0.4092 0.0994 0.0046 -0.0077 0.0089 -0.0288 -0.0100 -0.0555 -0.0058 305. (0.00154) RY ( 4) C 9 s( 11.32%)p 4.31( 48.76%)d 3.35( 37.94%) f 0.17( 1.98%) 0.0000 -0.0037 0.3346 -0.0354 0.0040 0.0240 -0.5868 -0.3421 -0.0032 0.0803 0.0794 -0.0257 0.1102 -0.0108 0.0208 0.0887 -0.3913 0.1431 0.2154 -0.1570 0.1107 -0.1524 -0.0251 0.3005 0.0364 0.0888 -0.0851 -0.0229 -0.0327 -0.0232 0.0346 306. (0.00100) RY ( 5) C 9 s( 44.85%)p 0.46( 20.80%)d 0.76( 33.89%) f 0.01( 0.45%) 0.0000 -0.0028 0.6681 0.0445 -0.0138 -0.0043 0.2122 0.1992 0.0152 -0.1494 -0.0750 -0.0376 0.2965 -0.0764 -0.1106 0.2158 0.2630 -0.2354 -0.1490 0.0059 -0.0459 -0.0910 -0.1457 0.3188 0.0305 -0.0464 -0.0259 0.0242 -0.0127 0.0021 -0.0023 307. (0.00033) RY ( 6) C 9 s( 5.17%)p14.27( 73.84%)d 3.73( 19.28%) f 0.33( 1.71%) 0.0000 0.0017 -0.1379 0.1808 0.0022 -0.0018 0.2243 0.3192 -0.0116 0.5927 0.4140 -0.0054 0.1235 -0.2192 0.1795 0.0837 -0.1018 -0.0582 0.0939 -0.1028 0.1421 -0.1945 0.1088 0.2250 -0.0345 0.0098 -0.0897 0.0172 -0.0245 0.0700 0.0441 308. (0.00028) RY ( 7) C 9 s( 13.36%)p 2.90( 38.70%)d 3.42( 45.68%) f 0.17( 2.26%) 0.0000 -0.0042 0.3298 0.1565 -0.0175 -0.0018 0.0125 0.0080 -0.0042 0.3694 0.1327 -0.0088 0.1573 0.4560 -0.1748 -0.2953 0.1430 0.2080 0.1107 0.0170 0.1079 0.0372 -0.2799 -0.4140 -0.1124 0.0631 0.0172 0.0025 0.0279 0.0650 0.0266 309. (0.00020) RY ( 8) C 9 s( 51.65%)p 0.21( 10.61%)d 0.54( 27.89%) f 0.19( 9.84%) 0.0000 0.0014 -0.0416 0.7175 0.0013 -0.0040 -0.1191 0.0712 0.0098 -0.1500 -0.1065 -0.0028 -0.1542 -0.1707 0.0483 0.2157 0.1522 0.3569 -0.0149 -0.1225 -0.1827 -0.1158 -0.1225 -0.0502 -0.1906 0.1604 -0.0092 0.0360 -0.1534 -0.0903 0.0578 310. (0.00019) RY ( 9) C 9 s( 0.32%)p12.37( 3.90%)d99.99( 93.63%) f 6.80( 2.14%) 0.0000 -0.0027 0.0335 0.0447 -0.0050 -0.0028 -0.0440 -0.1221 0.0011 -0.1361 -0.0325 -0.0020 -0.0285 -0.0427 0.4983 -0.1871 0.2387 0.0183 -0.2609 0.0747 0.7031 -0.1543 -0.0624 -0.0008 0.0065 0.0044 0.0637 -0.0475 -0.1178 -0.0323 0.0116 311. (0.00014) RY (10) C 9 s( 5.86%)p 2.75( 16.14%)d11.55( 67.67%) f 1.76( 10.33%) 0.0000 0.0060 -0.1651 0.1753 0.0239 0.0081 -0.0099 -0.2583 -0.0037 0.0412 0.0915 -0.0023 -0.1369 0.2563 0.0254 0.2982 -0.0070 -0.5114 0.2327 0.3623 0.0186 -0.1247 -0.3436 0.0789 -0.1995 -0.0624 0.1597 0.0887 -0.1016 -0.0195 -0.1246 312. (0.00009) RY (11) C 9 s( 12.09%)p 2.46( 29.76%)d 3.49( 42.19%) f 1.32( 15.96%) 313. (0.00007) RY (12) C 9 s( 2.72%)p19.69( 53.62%)d13.41( 36.52%) f 2.62( 7.13%) 314. (0.00006) RY (13) C 9 s( 0.27%)p13.63( 3.67%)d99.99( 79.83%) f60.30( 16.23%) 315. (0.00003) RY (14) C 9 s( 1.83%)p 2.98( 5.47%)d39.12( 71.68%) f11.47( 21.02%) 316. (0.00002) RY (15) C 9 s( 4.30%)p 5.30( 22.77%)d13.87( 59.63%) f 3.09( 13.30%) 317. (0.00001) RY (16) C 9 s( 1.25%)p 3.31( 4.13%)d31.02( 38.71%) f44.81( 55.91%) 318. (0.00001) RY (17) C 9 s( 0.34%)p35.25( 11.81%)d99.99( 38.70%) f99.99( 49.15%) 319. (0.00000) RY (18) C 9 s( 4.01%)p16.33( 65.39%)d 1.66( 6.65%) f 5.98( 23.95%) 320. (0.00000) RY (19) C 9 s( 0.05%)p99.99( 22.05%)d29.40( 1.57%) f99.99( 76.33%) 321. (0.00000) RY (20) C 9 s( 19.94%)p 0.82( 16.34%)d 1.18( 23.60%) f 2.01( 40.12%) 322. (0.00000) RY (21) C 9 s( 30.58%)p 0.01( 0.44%)d 0.26( 8.06%) f 1.99( 60.92%) 323. (0.00000) RY (22) C 9 s( 6.01%)p 0.17( 1.00%)d13.25( 79.56%) f 2.24( 13.44%) 324. (0.00000) RY (23) C 9 s( 0.03%)p 9.33( 0.24%)d99.99( 10.26%) f99.99( 89.47%) 325. (0.00000) RY (24) C 9 s( 9.09%)p 0.07( 0.63%)d 1.62( 14.72%) f 8.32( 75.56%) 326. (0.00000) RY (25) C 9 s( 18.43%)p 0.04( 0.75%)d 0.90( 16.66%) f 3.48( 64.16%) 327. (0.00000) RY (26) C 9 s( 37.61%)p 0.02( 0.74%)d 0.38( 14.45%) f 1.25( 47.19%) 328. (0.00251) RY ( 1) O 10 s( 0.02%)p99.99( 98.28%)d99.99( 1.69%) f 0.72( 0.01%) 0.0000 0.0008 0.0106 0.0068 0.0003 0.0009 0.3317 0.0116 -0.0005 0.8982 0.0470 0.0001 0.2522 0.0070 0.0189 0.0153 -0.0274 -0.0269 -0.0529 -0.0911 -0.0338 -0.0148 -0.0237 -0.0428 -0.0070 -0.0012 -0.0062 -0.0028 0.0039 0.0009 0.0005 329. (0.00148) RY ( 2) O 10 s( 0.11%)p99.99( 96.53%)d32.00( 3.36%) f 0.03( 0.00%) 0.0000 0.0019 0.0266 -0.0183 -0.0024 -0.0106 0.9113 0.1265 0.0051 -0.3407 -0.0432 0.0008 0.0212 -0.0192 -0.0095 0.0299 -0.0050 -0.1650 -0.0019 0.0608 0.0172 0.0278 -0.0251 0.0037 -0.0047 0.0016 0.0011 0.0009 -0.0016 -0.0001 -0.0011 330. (0.00024) RY ( 3) O 10 s( 82.04%)p 0.13( 10.91%)d 0.08( 6.68%) f 0.00( 0.37%) 0.0000 0.0019 0.9047 0.0421 -0.0065 0.0032 -0.0396 -0.0539 -0.0008 -0.0559 0.0767 -0.0072 0.2123 -0.2246 -0.1478 0.0257 -0.1311 0.0345 -0.0608 -0.0140 0.1137 -0.0293 0.0893 0.0159 0.0385 0.0053 -0.0148 -0.0302 0.0310 0.0100 0.0059 331. (0.00007) RY ( 4) O 10 s( 12.21%)p 1.29( 15.70%)d 5.75( 70.26%) f 0.15( 1.83%) 332. (0.00006) RY ( 5) O 10 s( 0.12%)p99.99( 16.51%)d99.99( 82.83%) f 4.40( 0.54%) 333. (0.00004) RY ( 6) O 10 s( 1.90%)p 9.94( 18.94%)d40.97( 78.01%) f 0.60( 1.15%) 334. (0.00002) RY ( 7) O 10 s( 11.97%)p 3.40( 40.71%)d 3.86( 46.23%) f 0.09( 1.10%) 335. (0.00002) RY ( 8) O 10 s( 17.42%)p 2.87( 50.08%)d 1.74( 30.36%) f 0.12( 2.14%) 336. (0.00001) RY ( 9) O 10 s( 3.30%)p14.74( 48.62%)d10.66( 35.15%) f 3.92( 12.94%) 337. (0.00000) RY (10) O 10 s( 5.86%)p 8.06( 47.29%)d 6.87( 40.27%) f 1.12( 6.58%) 338. (0.00000) RY (11) O 10 s( 14.87%)p 1.19( 17.64%)d 4.02( 59.74%) f 0.52( 7.76%) 339. (0.00000) RY (12) O 10 s( 57.33%)p 0.02( 1.16%)d 0.51( 29.43%) f 0.21( 12.08%) 340. (0.00000) RY (13) O 10 s( 3.51%)p 1.28( 4.48%)d 5.87( 20.59%) f20.37( 71.42%) 341. (0.00000) RY (14) O 10 s( 6.94%)p 6.26( 43.41%)d 4.20( 29.11%) f 2.96( 20.54%) 342. (0.00000) RY (15) O 10 s( 15.10%)p 1.71( 25.89%)d 3.63( 54.84%) f 0.28( 4.17%) 343. (0.00000) RY (16) O 10 s( 20.00%)p 0.84( 16.76%)d 2.83( 56.57%) f 0.33( 6.68%) 344. (0.00000) RY (17) O 10 s( 8.02%)p 0.42( 3.37%)d 5.29( 42.45%) f 5.76( 46.17%) 345. (0.00000) RY (18) O 10 s( 0.03%)p36.70( 1.22%)d99.99( 80.26%) f99.99( 18.48%) 346. (0.00000) RY (19) O 10 s( 8.15%)p 3.12( 25.47%)d 4.55( 37.07%) f 3.60( 29.31%) 347. (0.00000) RY (20) O 10 s( 8.33%)p 0.16( 1.31%)d 1.48( 12.33%) f 9.36( 78.02%) 348. (0.00000) RY (21) O 10 s( 2.62%)p 1.23( 3.24%)d 2.07( 5.43%) f33.80( 88.71%) 349. (0.00000) RY (22) O 10 s( 0.59%)p 0.44( 0.26%)d50.29( 29.57%) f99.99( 69.58%) 350. (0.00000) RY (23) O 10 s( 10.22%)p 0.14( 1.44%)d 2.64( 27.01%) f 6.00( 61.33%) 351. (0.00000) RY (24) O 10 s( 0.66%)p 0.90( 0.60%)d30.39( 20.15%) f99.99( 78.59%) 352. (0.00000) RY (25) O 10 s( 6.16%)p 0.07( 0.42%)d 8.52( 52.48%) f 6.65( 40.94%) 353. (0.00000) RY (26) O 10 s( 2.62%)p 4.06( 10.65%)d17.99( 47.18%) f15.08( 39.54%) 354. (0.00602) RY ( 1) C 11 s( 1.83%)p52.22( 95.41%)d 1.42( 2.59%) f 0.09( 0.17%) 0.0000 0.0040 0.1101 -0.0782 -0.0035 -0.0034 0.3733 -0.0163 -0.0051 0.5837 -0.0007 -0.0044 -0.6882 0.0099 0.0100 0.1119 0.0030 -0.0366 0.0160 -0.0221 -0.0413 -0.0179 -0.0227 0.0931 -0.0121 0.0024 -0.0026 0.0091 -0.0197 0.0299 0.0129 355. (0.00357) RY ( 2) C 11 s( 0.36%)p99.99( 92.12%)d18.69( 6.73%) f 2.18( 0.79%) 0.0000 -0.0052 0.0595 0.0057 0.0026 0.0048 -0.8692 0.0591 0.0005 0.0768 0.0174 0.0030 -0.3874 0.0761 0.0437 0.0526 -0.0367 -0.1942 0.0256 0.1047 0.0782 0.0354 -0.0679 0.0027 0.0086 -0.0640 0.0218 0.0185 0.0389 -0.0348 -0.0125 356. (0.00291) RY ( 3) C 11 s( 0.69%)p99.99( 93.07%)d 8.08( 5.54%) f 1.03( 0.71%) 0.0000 -0.0085 0.0486 0.0663 0.0054 -0.0035 -0.1451 0.1423 -0.0096 0.7629 0.0010 0.0026 0.5526 -0.0438 -0.0886 -0.0496 -0.0546 -0.0965 0.0390 0.1095 -0.0858 0.0748 0.0353 -0.0713 0.0067 -0.0331 -0.0001 0.0282 0.0145 0.0701 -0.0036 357. (0.00069) RY ( 4) C 11 s( 53.11%)p 0.19( 10.06%)d 0.62( 32.86%) f 0.07( 3.98%) 0.0000 -0.0001 0.7274 -0.0441 -0.0069 0.0082 -0.1135 -0.1966 -0.0060 0.0108 -0.1461 0.0108 0.1060 0.1271 -0.0181 0.0544 0.3751 0.2496 -0.1983 -0.1265 -0.1413 -0.1199 -0.0838 0.1600 0.1015 0.1103 -0.0678 -0.0998 0.0365 0.0251 0.0278 358. (0.00054) RY ( 5) C 11 s( 12.25%)p 2.68( 32.78%)d 3.58( 43.87%) f 0.91( 11.11%) 0.0000 0.0003 0.3056 0.1690 0.0230 0.0075 0.1945 0.4149 -0.0034 -0.1106 0.1899 0.0132 0.0166 0.2626 -0.0237 0.0082 -0.1112 -0.1903 0.0861 0.1214 0.2235 0.1198 -0.5216 -0.1759 0.1993 -0.0224 -0.0542 -0.0111 0.1460 -0.0052 0.2156 359. (0.00042) RY ( 6) C 11 s( 2.40%)p 7.58( 18.21%)d29.57( 71.02%) f 3.48( 8.36%) 0.0000 0.0079 0.1542 0.0059 -0.0120 0.0109 -0.0025 0.0928 0.0048 -0.0507 0.2735 -0.0126 0.0222 -0.3088 0.3668 0.2833 -0.2772 -0.0522 -0.4759 -0.0364 -0.3371 0.2659 0.0315 -0.0523 -0.0178 -0.0048 0.1172 -0.0354 -0.1671 -0.1344 0.1495 360. (0.00030) RY ( 7) C 11 s( 8.93%)p 5.48( 48.87%)d 4.26( 38.06%) f 0.46( 4.14%) 0.0000 0.0061 0.0274 0.2969 -0.0174 -0.0003 0.1013 -0.4612 0.0032 -0.0138 -0.4306 0.0006 0.0709 0.2741 0.1689 0.0577 -0.2046 -0.3345 -0.1046 0.3400 0.0618 0.1408 -0.0429 0.2074 -0.0736 0.0363 0.0798 0.0952 -0.0804 -0.0552 0.0985 361. (0.00027) RY ( 8) C 11 s( 19.27%)p 0.54( 10.45%)d 3.45( 66.39%) f 0.20( 3.89%) 0.0000 -0.0021 0.2846 0.3341 -0.0087 -0.0015 0.0063 -0.1806 -0.0035 -0.0759 -0.0493 -0.0021 -0.0460 -0.2481 -0.2592 0.1187 -0.0477 -0.3087 0.3675 -0.4083 -0.0063 0.1522 0.2521 -0.3106 -0.0717 -0.0512 0.0004 -0.0707 -0.0793 0.0502 0.1315 362. (0.00024) RY ( 9) C 11 s( 4.95%)p 2.38( 11.75%)d16.51( 81.65%) f 0.33( 1.65%) 0.0000 -0.0106 -0.0449 0.2171 0.0138 -0.0101 -0.0588 -0.0201 -0.0070 -0.0290 -0.1879 0.0017 -0.1260 -0.2479 -0.5578 -0.1508 -0.2715 0.4035 -0.0906 0.1449 -0.2094 0.2848 -0.2764 0.1247 0.0812 -0.0259 0.0306 -0.0863 -0.0108 -0.0236 -0.0145 363. (0.00014) RY (10) C 11 s( 1.05%)p14.82( 15.53%)d72.39( 75.86%) f 7.22( 7.56%) 0.0000 -0.0079 -0.0252 0.0989 0.0017 0.0016 -0.0040 -0.1363 0.0090 0.1145 -0.0377 0.0095 0.0292 -0.3481 0.1894 0.1173 0.2057 0.2059 -0.1081 -0.0974 0.6736 0.3673 -0.1155 -0.0322 0.0481 0.0841 0.0182 0.1042 0.1160 -0.1037 -0.1756 364. (0.00012) RY (11) C 11 s( 29.83%)p 0.69( 20.45%)d 1.24( 37.11%) f 0.42( 12.61%) 0.0000 0.0043 0.1437 0.5250 -0.0453 -0.0021 0.0134 0.3965 -0.0009 -0.0423 0.1729 -0.0027 -0.0266 0.1210 0.0253 0.0036 -0.0094 0.1579 0.0445 0.0021 0.0936 -0.0133 0.3372 0.4699 -0.2579 0.0082 0.0384 0.1550 -0.0782 0.0005 -0.1671 365. (0.00009) RY (12) C 11 s( 6.65%)p 3.95( 26.27%)d 8.88( 58.99%) f 1.22( 8.09%) 366. (0.00007) RY (13) C 11 s( 24.38%)p 0.37( 8.99%)d 1.57( 38.29%) f 1.16( 28.33%) 367. (0.00004) RY (14) C 11 s( 2.52%)p 3.66( 9.25%)d23.19( 58.52%) f11.77( 29.71%) 368. (0.00004) RY (15) C 11 s( 1.16%)p24.38( 28.23%)d27.68( 32.06%) f33.29( 38.55%) 369. (0.00002) RY (16) C 11 s( 3.49%)p 4.47( 15.60%)d18.02( 62.88%) f 5.17( 18.03%) 370. (0.00001) RY (17) C 11 s( 2.30%)p 1.14( 2.63%)d12.90( 29.71%) f28.39( 65.36%) 371. (0.00001) RY (18) C 11 s( 7.06%)p 0.40( 2.80%)d 9.04( 63.89%) f 3.72( 26.25%) 372. (0.00001) RY (19) C 11 s( 11.77%)p 1.21( 14.25%)d 2.06( 24.30%) f 4.22( 49.68%) 373. (0.00000) RY (20) C 11 s( 5.00%)p 6.08( 30.35%)d 7.20( 35.95%) f 5.75( 28.70%) 374. (0.00000) RY (21) C 11 s( 8.30%)p 0.01( 0.09%)d 8.73( 72.41%) f 2.32( 19.20%) 375. (0.00000) RY (22) C 11 s( 21.20%)p 0.02( 0.35%)d 0.43( 9.15%) f 3.27( 69.30%) 376. (0.00000) RY (23) C 11 s( 1.87%)p 1.91( 3.56%)d 8.43( 15.73%) f42.26( 78.84%) 377. (0.00000) RY (24) C 11 s( 1.12%)p 3.48( 3.89%)d12.12( 13.58%) f72.69( 81.41%) 378. (0.00000) RY (25) C 11 s( 13.80%)p 0.25( 3.42%)d 0.78( 10.75%) f 5.22( 72.03%) 379. (0.00000) RY (26) C 11 s( 54.89%)p 0.03( 1.90%)d 0.22( 11.84%) f 0.57( 31.37%) 380. (0.00593) RY ( 1) C 12 s( 55.91%)p 0.57( 31.60%)d 0.22( 12.32%) f 0.00( 0.17%) 0.0000 0.0218 0.7466 -0.0349 -0.0096 0.0156 0.4314 0.0099 0.0498 0.0748 -0.1406 -0.0345 -0.3157 0.0298 0.0650 0.1096 0.0921 -0.0828 -0.1110 0.0386 -0.2318 0.1372 0.0279 0.0667 -0.0264 -0.0063 -0.0165 0.0134 0.0212 0.0065 -0.0035 381. (0.00323) RY ( 2) C 12 s( 0.15%)p99.99( 93.82%)d36.78( 5.45%) f 3.89( 0.58%) 0.0000 -0.0218 0.0223 -0.0171 0.0147 -0.0226 0.3019 0.0714 0.0021 -0.7707 -0.0387 0.0029 0.4956 -0.0189 0.0074 0.0661 0.0330 -0.1342 -0.0374 0.0644 -0.0815 0.1004 -0.0575 0.0738 0.0227 -0.0050 0.0256 -0.0292 -0.0585 0.0137 0.0106 382. (0.00162) RY ( 3) C 12 s( 3.05%)p27.16( 82.75%)d 4.24( 12.92%) f 0.42( 1.29%) 0.0000 0.0054 0.1732 -0.0097 -0.0183 -0.0038 0.2258 0.0797 -0.0008 0.5172 0.1281 -0.0302 0.6793 0.1544 0.1495 0.0569 0.0612 -0.0376 0.0125 0.0319 0.1749 -0.1599 -0.2024 0.0102 -0.0646 -0.0592 0.0037 0.0529 0.0034 0.0011 -0.0485 383. (0.00107) RY ( 4) C 12 s( 26.12%)p 2.34( 61.12%)d 0.43( 11.35%) f 0.05( 1.41%) 0.0000 -0.0092 0.5014 -0.0984 -0.0020 0.0116 -0.7031 -0.1813 0.0062 -0.0758 -0.1266 -0.0036 0.2428 -0.0556 -0.1869 0.0672 -0.0917 -0.1647 0.1746 0.0543 0.0021 0.0500 -0.0061 0.0505 -0.0318 -0.0514 0.0513 0.0607 -0.0280 -0.0472 -0.0329 384. (0.00044) RY ( 5) C 12 s( 1.28%)p13.43( 17.16%)d62.06( 79.26%) f 1.81( 2.31%) 0.0000 -0.0110 0.1122 -0.0063 0.0052 -0.0219 -0.2798 0.0985 -0.0053 -0.1404 0.2097 -0.0006 -0.1342 0.0368 0.5566 -0.2173 0.0842 -0.0767 -0.3866 0.0548 0.1301 0.1197 -0.4565 -0.1745 -0.0378 0.0093 0.0137 -0.0355 -0.0479 0.1190 0.0605 385. (0.00029) RY ( 6) C 12 s( 20.78%)p 1.20( 25.02%)d 2.17( 45.16%) f 0.44( 9.04%) 0.0000 0.0090 -0.1916 0.4114 -0.0413 0.0037 0.0594 -0.4734 0.0020 0.0213 -0.0837 -0.0032 -0.1193 0.0297 0.1695 0.2634 -0.0926 -0.4813 0.0214 0.0902 -0.0205 -0.0721 -0.2028 0.2407 -0.0745 -0.2075 0.0538 0.0844 0.0880 0.0316 -0.1517 386. (0.00020) RY ( 7) C 12 s( 10.08%)p 4.45( 44.79%)d 4.32( 43.55%) f 0.16( 1.59%) 0.0000 0.0080 -0.0184 0.3165 -0.0129 -0.0079 -0.1537 0.0226 0.0047 -0.0521 -0.5304 0.0040 0.0946 0.3614 0.0288 0.0714 0.2723 0.2750 -0.1867 -0.3485 -0.2393 -0.2010 -0.1038 -0.1228 -0.0470 0.0644 0.0028 0.0538 0.0758 -0.0295 -0.0041 387. (0.00015) RY ( 8) C 12 s( 2.51%)p 8.56( 21.47%)d26.19( 65.65%) f 4.14( 10.38%) 0.0000 -0.0067 0.0569 0.1467 -0.0162 0.0100 0.1620 -0.3333 0.0027 -0.0185 -0.0346 -0.0074 0.0123 0.2747 -0.2225 -0.3590 -0.2466 0.0099 0.2432 0.2373 -0.0392 0.0907 -0.2582 -0.4747 -0.0043 0.2795 -0.1027 -0.0845 0.0526 0.0529 0.0490 388. (0.00010) RY ( 9) C 12 s( 6.83%)p 1.36( 9.30%)d11.64( 79.50%) f 0.64( 4.37%) 389. (0.00006) RY (10) C 12 s( 8.30%)p 3.06( 25.36%)d 5.58( 46.31%) f 2.41( 20.03%) 390. (0.00005) RY (11) C 12 s( 1.87%)p21.81( 40.89%)d25.39( 47.59%) f 5.14( 9.64%) 391. (0.00005) RY (12) C 12 s( 2.66%)p 2.34( 6.24%)d28.37( 75.57%) f 5.83( 15.52%) 392. (0.00002) RY (13) C 12 s( 36.61%)p 0.03( 1.27%)d 1.24( 45.43%) f 0.46( 16.70%) 393. (0.00001) RY (14) C 12 s( 6.25%)p 5.56( 34.74%)d 5.59( 34.94%) f 3.85( 24.07%) 394. (0.00001) RY (15) C 12 s( 6.75%)p 7.57( 51.12%)d 4.06( 27.43%) f 2.18( 14.69%) 395. (0.00001) RY (16) C 12 s( 8.29%)p 1.79( 14.81%)d 3.51( 29.11%) f 5.76( 47.80%) 396. (0.00000) RY (17) C 12 s( 0.32%)p27.79( 8.80%)d99.99( 63.40%) f86.75( 27.48%) 397. (0.00000) RY (18) C 12 s( 4.08%)p 3.20( 13.05%)d 7.42( 30.28%) f12.89( 52.59%) 398. (0.00000) RY (19) C 12 s( 0.64%)p 0.34( 0.22%)d38.39( 24.54%) f99.99( 74.61%) 399. (0.00000) RY (20) C 12 s( 68.03%)p 0.07( 4.62%)d 0.08( 5.50%) f 0.32( 21.84%) 400. (0.00000) RY (21) C 12 s( 3.79%)p 0.23( 0.87%)d 3.63( 13.78%) f21.50( 81.56%) 401. (0.00000) RY (22) C 12 s( 0.32%)p 2.59( 0.84%)d99.99( 49.48%) f99.99( 49.36%) 402. (0.00000) RY (23) C 12 s( 2.10%)p 0.95( 1.98%)d23.37( 48.98%) f22.39( 46.94%) 403. (0.00000) RY (24) C 12 s( 4.91%)p 0.43( 2.11%)d 5.21( 25.59%) f13.74( 67.39%) 404. (0.00000) RY (25) C 12 s( 3.75%)p 1.55( 5.82%)d17.56( 65.84%) f 6.56( 24.60%) 405. (0.00000) RY (26) C 12 s( 14.52%)p 0.06( 0.87%)d 0.74( 10.70%) f 5.09( 73.91%) 406. (0.00361) RY ( 1) C 13 s( 2.36%)p35.93( 84.89%)d 5.30( 12.52%) f 0.10( 0.23%) 0.0000 -0.0012 0.1535 0.0068 0.0043 0.0044 -0.8075 0.0803 -0.0089 0.4290 -0.0256 0.0108 -0.0616 0.0407 -0.0065 -0.0747 0.0317 -0.2993 0.0159 -0.1421 0.0270 -0.0472 -0.0384 -0.0640 -0.0155 -0.0176 0.0220 0.0155 0.0219 0.0009 0.0229 407. (0.00226) RY ( 2) C 13 s( 5.24%)p16.41( 85.91%)d 1.56( 8.19%) f 0.13( 0.67%) 0.0000 -0.0046 0.2240 0.0461 0.0059 0.0044 0.1612 0.0204 -0.0020 0.1684 0.0058 -0.0063 -0.8960 -0.0383 0.0563 -0.0904 -0.0655 0.0773 0.0182 0.1151 -0.0252 0.0696 0.0595 -0.1942 0.0137 0.0572 -0.0269 -0.0437 -0.0040 0.0046 -0.0230 408. (0.00163) RY ( 3) C 13 s( 0.13%)p99.99( 84.78%)d99.99( 13.90%) f 9.07( 1.19%) 0.0000 0.0011 0.0316 0.0176 0.0007 -0.0082 0.4295 0.1032 -0.0105 0.7663 0.1234 -0.0057 0.2121 0.0714 -0.0701 0.0333 0.0286 -0.2101 0.0174 0.1652 -0.1248 0.1642 0.0200 0.1323 0.0424 0.0362 0.0317 0.0670 -0.0099 0.0548 -0.0126 409. (0.00062) RY ( 4) C 13 s( 7.08%)p 0.61( 4.28%)d12.19( 86.30%) f 0.33( 2.34%) 0.0000 0.0012 0.2661 -0.0005 -0.0026 0.0050 0.0120 -0.1075 0.0042 0.0716 0.0301 0.0020 0.0334 0.1547 0.3903 -0.0618 -0.3039 0.1026 -0.5186 0.1473 0.1646 -0.2882 -0.3447 0.2905 -0.0080 -0.0025 -0.0959 -0.0109 -0.0309 0.1082 0.0364 410. (0.00056) RY ( 5) C 13 s( 37.42%)p 0.13( 4.69%)d 1.45( 54.11%) f 0.10( 3.78%) 0.0000 0.0053 0.6088 -0.0582 -0.0118 0.0011 -0.0620 -0.1514 -0.0048 -0.0216 0.0237 -0.0007 0.0723 0.1176 -0.0686 0.4038 -0.0768 0.2449 0.4633 -0.0226 -0.1252 -0.0390 0.0642 0.2665 0.0725 0.1237 -0.0959 -0.0189 -0.0327 -0.0693 0.0431 411. (0.00039) RY ( 6) C 13 s( 15.51%)p 1.63( 25.30%)d 3.20( 49.59%) f 0.62( 9.59%) 0.0000 0.0021 0.3853 0.0807 -0.0134 -0.0037 -0.0458 0.2670 -0.0018 -0.0428 -0.0599 0.0089 0.3162 -0.2723 -0.0699 -0.2787 -0.0966 0.2155 -0.0561 0.2800 0.0331 0.2594 -0.1105 -0.4421 0.0294 0.2451 -0.0467 -0.1442 0.0721 0.0548 0.0618 412. (0.00022) RY ( 7) C 13 s( 0.16%)p48.39( 7.73%)d99.99( 74.79%) f99.99( 17.32%) 0.0000 -0.0004 0.0197 0.0343 -0.0056 0.0030 0.0248 0.1488 0.0130 0.1161 0.1955 0.0036 0.0422 -0.0298 0.3310 0.0573 0.2386 0.1695 0.1255 -0.0675 0.6906 0.0927 0.2076 0.0208 0.0778 -0.1452 0.1176 -0.2733 -0.1766 -0.1524 0.0558 413. (0.00018) RY ( 8) C 13 s( 7.65%)p 3.42( 26.14%)d 6.96( 53.26%) f 1.69( 12.95%) 0.0000 -0.0092 -0.0035 0.2760 0.0142 -0.0119 -0.1092 0.4016 -0.0020 0.0779 -0.1373 0.0045 -0.0260 -0.2500 -0.1830 -0.0214 -0.1417 0.3923 -0.2175 -0.0889 -0.0944 -0.0075 0.3366 0.3836 -0.0558 -0.1766 0.0290 0.1537 -0.0792 -0.0072 -0.2538 414. (0.00011) RY ( 9) C 13 s( 23.97%)p 0.66( 15.77%)d 1.62( 38.82%) f 0.89( 21.44%) 0.0000 -0.0036 -0.0119 0.4887 -0.0264 0.0077 0.0615 0.0205 -0.0021 -0.0405 -0.0016 -0.0086 -0.0502 0.3863 -0.4129 -0.2896 0.0848 0.0070 0.0422 -0.1638 0.2118 -0.0520 -0.1188 0.1905 0.2399 0.1449 -0.1628 -0.1836 0.2250 0.0355 0.1542 415. (0.00007) RY (10) C 13 s( 13.94%)p 0.89( 12.46%)d 4.50( 62.70%) f 0.78( 10.90%) 416. (0.00005) RY (11) C 13 s( 2.67%)p 8.27( 22.12%)d 9.47( 25.31%) f18.66( 49.90%) 417. (0.00004) RY (12) C 13 s( 2.23%)p 9.65( 21.50%)d33.07( 73.70%) f 1.15( 2.57%) 418. (0.00004) RY (13) C 13 s( 5.00%)p 4.07( 20.38%)d 7.50( 37.52%) f 7.41( 37.10%) 419. (0.00003) RY (14) C 13 s( 4.32%)p 3.13( 13.50%)d16.01( 69.10%) f 3.03( 13.08%) 420. (0.00001) RY (15) C 13 s( 2.47%)p10.22( 25.27%)d20.81( 51.47%) f 8.41( 20.79%) 421. (0.00001) RY (16) C 13 s( 8.45%)p 3.40( 28.75%)d 5.24( 44.22%) f 2.20( 18.58%) 422. (0.00001) RY (17) C 13 s( 7.16%)p 2.47( 17.69%)d 5.32( 38.09%) f 5.18( 37.06%) 423. (0.00000) RY (18) C 13 s( 44.93%)p 0.28( 12.79%)d 0.79( 35.54%) f 0.15( 6.75%) 424. (0.00000) RY (19) C 13 s( 3.65%)p13.05( 47.65%)d10.24( 37.41%) f 3.09( 11.28%) 425. (0.00000) RY (20) C 13 s( 6.62%)p 2.13( 14.13%)d 4.19( 27.71%) f 7.79( 51.54%) 426. (0.00000) RY (21) C 13 s( 58.80%)p 0.02( 1.24%)d 0.06( 3.42%) f 0.62( 36.54%) 427. (0.00000) RY (22) C 13 s( 0.72%)p 3.87( 2.78%)d18.44( 13.24%) f99.99( 83.26%) 428. (0.00000) RY (23) C 13 s( 5.10%)p 0.56( 2.86%)d 1.68( 8.56%) f16.36( 83.48%) 429. (0.00000) RY (24) C 13 s( 3.79%)p 3.93( 14.88%)d17.76( 67.23%) f 3.73( 14.10%) 430. (0.00000) RY (25) C 13 s( 0.90%)p 0.84( 0.75%)d10.26( 9.22%) f99.17( 89.13%) 431. (0.00000) RY (26) C 13 s( 29.89%)p 0.07( 2.06%)d 0.13( 3.80%) f 2.15( 64.25%) 432. (0.00152) RY ( 1) C 14 s( 0.57%)p99.99( 92.28%)d11.13( 6.31%) f 1.48( 0.84%) 0.0000 -0.0002 0.0751 0.0052 -0.0023 0.0066 0.5150 0.0714 -0.0018 -0.2287 0.0373 -0.0125 -0.7736 0.0122 0.0124 -0.0906 0.0825 -0.0024 -0.0226 0.0695 0.0152 0.0353 0.0668 -0.1914 0.0199 0.0488 -0.0522 -0.0122 -0.0052 0.0095 0.0513 433. (0.00102) RY ( 2) C 14 s( 1.74%)p45.33( 79.01%)d10.68( 18.62%) f 0.36( 0.63%) 0.0000 0.0004 0.1317 0.0088 0.0013 0.0011 0.5321 -0.0689 0.0072 0.6495 -0.2407 -0.0047 0.1395 0.0538 -0.0598 0.0681 -0.2062 -0.0021 -0.2122 -0.0321 -0.2294 0.1571 -0.0966 -0.0523 0.0194 0.0246 0.0164 -0.0301 -0.0133 -0.0610 0.0160 434. (0.00044) RY ( 3) C 14 s( 39.35%)p 1.34( 52.66%)d 0.19( 7.52%) f 0.01( 0.47%) 0.0000 -0.0023 0.6273 0.0019 -0.0036 -0.0147 0.3022 0.2359 0.0090 -0.4000 -0.1098 -0.0051 0.4297 -0.1502 -0.1061 -0.1088 0.0500 0.0763 0.1074 0.0209 0.1213 0.0207 -0.0989 -0.0829 -0.0270 0.0507 -0.0342 -0.0111 0.0019 0.0093 -0.0003 435. (0.00022) RY ( 4) C 14 s( 2.09%)p 7.10( 14.84%)d37.97( 79.38%) f 1.77( 3.69%) 0.0000 0.0001 0.1436 0.0158 0.0060 -0.0146 0.0360 0.1278 -0.0277 0.2929 0.1501 -0.0058 0.0067 -0.1463 0.5369 0.0248 0.2713 -0.0152 -0.2569 -0.1718 0.5473 -0.1715 0.0655 -0.0474 0.0461 0.0534 0.1126 0.0858 0.0286 -0.0969 -0.0418 436. (0.00015) RY ( 5) C 14 s( 14.19%)p 1.25( 17.77%)d 4.49( 63.63%) f 0.31( 4.41%) 0.0000 0.0002 0.3758 -0.0248 0.0021 0.0067 -0.2464 0.0910 0.0050 0.0890 -0.1678 0.0153 -0.2180 -0.1576 0.0103 0.0998 0.3979 0.2747 -0.1691 -0.1446 -0.5051 -0.1262 0.1264 0.2364 -0.1120 -0.1289 0.1085 0.0177 -0.0147 0.0370 -0.0355 437. (0.00010) RY ( 6) C 14 s( 0.56%)p32.71( 18.19%)d99.99( 74.77%) f11.65( 6.48%) 438. (0.00004) RY ( 7) C 14 s( 26.02%)p 1.54( 40.16%)d 1.09( 28.39%) f 0.21( 5.43%) 439. (0.00004) RY ( 8) C 14 s( 0.97%)p16.82( 16.30%)d43.68( 42.33%) f41.69( 40.41%) 440. (0.00002) RY ( 9) C 14 s( 0.97%)p12.76( 12.42%)d76.62( 74.63%) f12.29( 11.97%) 441. (0.00001) RY (10) C 14 s( 6.78%)p 5.83( 39.51%)d 6.89( 46.69%) f 1.04( 7.02%) 442. (0.00000) RY (11) C 14 s( 4.57%)p 6.12( 27.98%)d 9.52( 43.53%) f 5.23( 23.92%) 443. (0.00000) RY (12) C 14 s( 20.61%)p 2.00( 41.17%)d 1.45( 29.82%) f 0.41( 8.40%) 444. (0.00000) RY (13) C 14 s( 3.68%)p16.67( 61.36%)d 4.80( 17.67%) f 4.70( 17.29%) 445. (0.00000) RY (14) C 14 s( 2.27%)p 5.99( 13.61%)d20.31( 46.16%) f16.71( 37.96%) 446. (0.00000) RY (15) C 14 s( 67.12%)p 0.03( 2.14%)d 0.09( 5.97%) f 0.37( 24.77%) 447. (0.00000) RY (16) C 14 s( 1.98%)p 8.66( 17.12%)d26.49( 52.39%) f14.42( 28.52%) 448. (0.00000) RY (17) C 14 s( 15.60%)p 1.50( 23.35%)d 1.16( 18.07%) f 2.76( 42.98%) 449. (0.00000) RY (18) C 14 s( 35.57%)p 0.50( 17.61%)d 0.78( 27.86%) f 0.53( 18.96%) 450. (0.00000) RY (19) C 14 s( 23.20%)p 0.24( 5.56%)d 1.57( 36.42%) f 1.50( 34.82%) 451. (0.00000) RY (20) C 14 s( 0.30%)p 1.60( 0.49%)d99.99( 54.46%) f99.99( 44.75%) 452. (0.00000) RY (21) C 14 s( 1.70%)p 1.17( 1.99%)d40.17( 68.15%) f16.60( 28.16%) 453. (0.00000) RY (22) C 14 s( 11.44%)p 0.05( 0.58%)d 3.42( 39.13%) f 4.27( 48.85%) 454. (0.00000) RY (23) C 14 s( 14.26%)p 0.09( 1.22%)d 1.84( 26.29%) f 4.08( 58.23%) 455. (0.00000) RY (24) C 14 s( 3.56%)p 0.21( 0.73%)d 3.17( 11.27%) f23.71( 84.43%) 456. (0.00000) RY (25) C 14 s( 0.08%)p 2.02( 0.15%)d99.99( 37.12%) f99.99( 62.65%) 457. (0.00000) RY (26) C 14 s( 0.88%)p 2.69( 2.36%)d48.90( 42.87%) f61.48( 53.89%) 458. (0.00380) RY ( 1) C 15 s( 0.40%)p99.99( 85.26%)d34.18( 13.70%) f 1.60( 0.64%) 0.0000 0.0019 0.0506 -0.0379 -0.0023 0.0075 -0.4966 0.0331 0.0197 -0.6398 0.1350 -0.0088 0.4031 -0.1198 0.0675 -0.0437 -0.0832 0.0248 -0.1812 -0.0568 -0.0610 0.0755 -0.0909 -0.2631 0.0322 0.0223 -0.0116 -0.0205 -0.0081 -0.0633 0.0161 459. (0.00368) RY ( 2) C 15 s( 0.20%)p99.99( 86.51%)d64.20( 12.64%) f 3.30( 0.65%) 0.0000 -0.0013 -0.0205 0.0392 0.0031 0.0036 -0.1095 0.1082 0.0121 -0.4085 0.1269 0.0189 -0.8097 0.0482 0.0090 0.1545 -0.1031 -0.0968 -0.1327 -0.1290 -0.0272 -0.0401 -0.1266 0.1727 -0.0036 -0.0181 0.0499 -0.0147 0.0123 -0.0521 -0.0241 460. (0.00206) RY ( 3) C 15 s( 3.70%)p25.38( 93.97%)d 0.42( 1.55%) f 0.21( 0.78%) 0.0000 0.0132 0.1917 -0.0072 -0.0066 -0.0479 -0.7800 -0.1914 0.0308 0.5079 0.0826 -0.0235 -0.1571 0.0370 0.0452 0.0604 -0.0091 -0.0266 0.0519 0.0354 -0.0574 -0.0292 -0.0225 0.0196 0.0364 0.0485 -0.0443 -0.0447 0.0069 0.0120 -0.0029 461. (0.00070) RY ( 4) C 15 s( 6.09%)p 0.64( 3.90%)d14.35( 87.39%) f 0.43( 2.62%) 0.0000 0.0033 0.2467 -0.0015 -0.0043 0.0027 0.0095 -0.0497 0.0120 -0.1314 -0.1072 -0.0038 -0.0213 0.0840 -0.4540 0.0250 -0.1292 0.3140 0.2493 0.1697 -0.6455 0.1678 0.0625 0.1104 -0.0728 -0.1288 -0.0069 -0.0423 -0.0255 0.0423 -0.0032 462. (0.00063) RY ( 5) C 15 s( 62.10%)p 0.11( 6.82%)d 0.39( 24.14%) f 0.11( 6.95%) 0.0000 0.0104 0.7867 -0.0374 -0.0248 -0.0149 0.1430 0.1155 0.0111 -0.0083 0.0508 -0.0198 -0.0091 0.1758 0.2390 -0.0396 -0.0375 0.2455 0.0511 -0.1610 0.2016 -0.1491 -0.1191 -0.1245 -0.0290 -0.1662 0.1206 0.1104 -0.0102 -0.0205 -0.1173 463. (0.00020) RY ( 6) C 15 s( 4.77%)p 4.77( 22.76%)d14.21( 67.76%) f 0.99( 4.72%) 0.0000 0.0045 0.2124 0.0221 -0.0454 -0.0017 0.0121 0.3518 -0.0005 0.0567 -0.2873 0.0056 -0.1130 -0.0716 -0.1630 -0.0476 0.1471 -0.4353 0.0294 0.3470 0.0009 0.2277 -0.3705 -0.3567 -0.0159 0.1157 -0.1065 0.0155 -0.1218 -0.0618 0.0573 464. (0.00014) RY ( 7) C 15 s( 7.22%)p 7.76( 56.03%)d 2.03( 14.68%) f 3.06( 22.07%) 0.0000 0.0004 0.2651 0.0395 0.0190 0.0105 0.2343 -0.6090 -0.0077 -0.0753 0.3494 -0.0011 -0.0628 0.0517 -0.1638 -0.0365 0.1973 -0.1352 -0.1654 0.0376 0.0122 0.1096 -0.0701 -0.1249 0.1688 0.2538 -0.1697 -0.1590 0.1291 0.0564 0.2322 465. (0.00011) RY ( 8) C 15 s( 3.16%)p 2.46( 7.77%)d24.55( 77.62%) f 3.62( 11.45%) 0.0000 -0.0098 0.1391 -0.1094 -0.0141 -0.0051 0.1060 0.0627 -0.0017 0.0391 -0.0674 -0.0036 0.0944 0.2179 0.2737 0.2130 -0.6259 -0.3816 -0.0407 0.0077 -0.1756 0.0646 0.2860 -0.0049 0.0424 0.2149 0.0238 -0.1754 0.0552 -0.0013 0.1793 466. (0.00008) RY ( 9) C 15 s( 2.05%)p 5.67( 11.61%)d35.84( 73.39%) f 6.33( 12.95%) 467. (0.00007) RY (10) C 15 s( 16.07%)p 1.44( 23.09%)d 1.85( 29.67%) f 1.94( 31.17%) 468. (0.00002) RY (11) C 15 s( 15.02%)p 1.01( 15.24%)d 4.18( 62.72%) f 0.47( 7.02%) 469. (0.00001) RY (12) C 15 s( 2.16%)p 8.90( 19.22%)d29.53( 63.74%) f 6.90( 14.89%) 470. (0.00001) RY (13) C 15 s( 2.83%)p 7.88( 22.30%)d18.87( 53.41%) f 7.58( 21.46%) 471. (0.00001) RY (14) C 15 s( 3.10%)p 4.24( 13.13%)d21.71( 67.26%) f 5.33( 16.51%) 472. (0.00001) RY (15) C 15 s( 3.23%)p 6.91( 22.32%)d12.54( 40.47%) f10.53( 33.98%) 473. (0.00000) RY (16) C 15 s( 4.18%)p10.24( 42.78%)d 4.27( 17.85%) f 8.42( 35.19%) 474. (0.00000) RY (17) C 15 s( 33.93%)p 0.22( 7.51%)d 1.56( 52.82%) f 0.17( 5.75%) 475. (0.00000) RY (18) C 15 s( 7.45%)p 2.88( 21.47%)d 5.12( 38.16%) f 4.42( 32.91%) 476. (0.00000) RY (19) C 15 s( 82.50%)p 0.02( 1.37%)d 0.10( 8.06%) f 0.10( 8.08%) 477. (0.00000) RY (20) C 15 s( 15.13%)p 0.24( 3.57%)d 2.88( 43.55%) f 2.50( 37.75%) 478. (0.00000) RY (21) C 15 s( 3.78%)p 0.82( 3.12%)d16.16( 61.13%) f 8.45( 31.97%) 479. (0.00000) RY (22) C 15 s( 0.69%)p 4.81( 3.31%)d12.49( 8.60%) f99.99( 87.40%) 480. (0.00000) RY (23) C 15 s( 1.58%)p11.90( 18.80%)d 8.97( 14.16%) f41.43( 65.45%) 481. (0.00000) RY (24) C 15 s( 4.47%)p 0.38( 1.69%)d 5.98( 26.74%) f15.00( 67.10%) 482. (0.00000) RY (25) C 15 s( 13.81%)p 0.25( 3.44%)d 2.27( 31.41%) f 3.72( 51.35%) 483. (0.00000) RY (26) C 15 s( 0.44%)p 7.65( 3.40%)d16.05( 7.12%) f99.99( 89.03%) 484. (0.00069) RY ( 1) H 16 s( 95.67%)p 0.04( 3.84%)d 0.01( 0.50%) 0.0002 0.9781 -0.0005 0.0650 0.1026 0.0216 0.1108 -0.0655 0.0811 -0.0221 -0.0041 -0.0008 0.0046 0.0666 485. (0.00010) RY ( 2) H 16 s( 8.74%)p 8.79( 76.87%)d 1.65( 14.38%) 486. (0.00009) RY ( 3) H 16 s( 4.13%)p18.49( 76.29%)d 4.75( 19.59%) 487. (0.00008) RY ( 4) H 16 s( 1.85%)p46.12( 85.14%)d 7.05( 13.02%) 488. (0.00002) RY ( 5) H 16 s( 48.55%)p 0.71( 34.60%)d 0.35( 16.85%) 489. (0.00001) RY ( 6) H 16 s( 2.88%)p30.80( 88.68%)d 2.93( 8.44%) 490. (0.00000) RY ( 7) H 16 s( 0.21%)p48.71( 10.37%)d99.99( 89.42%) 491. (0.00000) RY ( 8) H 16 s( 5.43%)p17.06( 92.66%)d 0.35( 1.91%) 492. (0.00000) RY ( 9) H 16 s( 0.18%)p99.99( 20.84%)d99.99( 78.97%) 493. (0.00000) RY (10) H 16 s( 28.27%)p 2.25( 63.58%)d 0.29( 8.16%) 494. (0.00000) RY (11) H 16 s( 2.42%)p 2.86( 6.92%)d37.43( 90.66%) 495. (0.00000) RY (12) H 16 s( 1.29%)p20.90( 26.94%)d55.67( 71.77%) 496. (0.00000) RY (13) H 16 s( 0.43%)p31.11( 13.24%)d99.99( 86.34%) 497. (0.00059) RY ( 1) H 17 s( 92.91%)p 0.07( 6.44%)d 0.01( 0.65%) 0.0006 0.9639 -0.0071 -0.0425 0.1299 -0.0139 -0.1498 -0.0114 0.1515 0.0730 -0.0200 0.0082 0.0205 -0.0152 498. (0.00013) RY ( 2) H 17 s( 12.52%)p 6.17( 77.23%)d 0.82( 10.26%) 0.0035 0.1374 0.3260 0.3307 -0.2117 -0.3708 0.1198 0.5914 -0.3413 -0.1977 0.2017 0.0427 0.1103 0.0938 499. (0.00012) RY ( 3) H 17 s( 2.57%)p32.49( 83.42%)d 5.46( 14.01%) 0.0006 -0.0207 0.1589 0.3583 -0.0374 -0.5792 -0.0712 -0.5868 0.1400 -0.1870 -0.2042 -0.1115 0.2242 -0.0272 500. (0.00007) RY ( 4) H 17 s( 3.56%)p24.68( 87.95%)d 2.38( 8.49%) 501. (0.00003) RY ( 5) H 17 s( 60.65%)p 0.47( 28.78%)d 0.17( 10.57%) 502. (0.00002) RY ( 6) H 17 s( 10.31%)p 8.17( 84.24%)d 0.53( 5.45%) 503. (0.00000) RY ( 7) H 17 s( 0.88%)p85.42( 75.35%)d26.94( 23.77%) 504. (0.00000) RY ( 8) H 17 s( 13.91%)p 4.51( 62.74%)d 1.68( 23.35%) 505. (0.00000) RY ( 9) H 17 s( 0.04%)p99.99( 17.61%)d99.99( 82.35%) 506. (0.00000) RY (10) H 17 s( 0.24%)p81.36( 19.85%)d99.99( 79.90%) 507. (0.00000) RY (11) H 17 s( 0.43%)p14.05( 6.04%)d99.99( 93.53%) 508. (0.00000) RY (12) H 17 s( 1.20%)p15.13( 18.12%)d67.40( 80.68%) 509. (0.00000) RY (13) H 17 s( 0.81%)p39.71( 32.20%)d82.62( 66.99%) 510. (0.00035) RY ( 1) H 18 s( 77.51%)p 0.28( 21.53%)d 0.01( 0.96%) -0.0026 0.8804 0.0028 0.0960 0.3078 -0.0369 0.2763 -0.0425 0.1784 -0.0576 -0.0484 -0.0039 0.0582 -0.0236 511. (0.00011) RY ( 2) H 18 s( 13.66%)p 4.63( 63.25%)d 1.69( 23.08%) 0.0049 -0.0267 0.3686 -0.5854 0.0729 -0.3633 0.0297 -0.3757 0.1028 0.1872 0.1971 -0.2369 0.2747 -0.1593 512. (0.00010) RY ( 3) H 18 s( 0.53%)p99.99( 77.11%)d42.41( 22.37%) 0.0005 -0.0132 0.0714 -0.0262 -0.0139 -0.5356 0.2674 0.5740 -0.2870 0.2804 -0.2685 0.0130 0.1491 0.2248 513. (0.00002) RY ( 4) H 18 s( 19.71%)p 3.84( 75.71%)d 0.23( 4.57%) 514. (0.00002) RY ( 5) H 18 s( 51.48%)p 0.63( 32.27%)d 0.32( 16.25%) 515. (0.00000) RY ( 6) H 18 s( 8.76%)p 7.03( 61.54%)d 3.39( 29.71%) 516. (0.00000) RY ( 7) H 18 s( 0.50%)p99.99( 81.75%)d35.29( 17.75%) 517. (0.00000) RY ( 8) H 18 s( 2.93%)p13.57( 39.69%)d19.62( 57.39%) 518. (0.00000) RY ( 9) H 18 s( 16.81%)p 4.26( 71.55%)d 0.69( 11.64%) 519. (0.00000) RY (10) H 18 s( 2.61%)p12.20( 31.89%)d25.07( 65.50%) 520. (0.00000) RY (11) H 18 s( 4.51%)p 4.16( 18.78%)d16.99( 76.71%) 521. (0.00000) RY (12) H 18 s( 0.51%)p 7.43( 3.77%)d99.99( 95.72%) 522. (0.00000) RY (13) H 18 s( 0.53%)p39.48( 21.12%)d99.99( 78.34%) 523. (0.00103) RY ( 1) H 19 s( 96.42%)p 0.03( 3.08%)d 0.01( 0.50%) 0.0018 0.9819 0.0005 -0.0295 -0.0668 0.0118 -0.0978 -0.0942 -0.0828 0.0056 0.0039 -0.0427 -0.0561 0.0027 524. (0.00015) RY ( 2) H 19 s( 1.60%)p59.29( 94.66%)d 2.34( 3.74%) 0.0016 -0.0493 0.1163 -0.6009 -0.7537 -0.0668 0.0159 0.0798 0.0802 0.1352 -0.1226 0.0080 0.0585 0.0249 525. (0.00011) RY ( 3) H 19 s( 4.06%)p17.21( 69.91%)d 6.41( 26.03%) 0.0054 -0.0430 0.1968 -0.0286 0.0315 -0.4568 -0.0719 -0.6919 0.0686 -0.0003 -0.0410 0.4861 -0.0624 -0.1355 526. (0.00006) RY ( 4) H 19 s( 1.17%)p60.09( 70.50%)d24.15( 28.33%) 527. (0.00002) RY ( 5) H 19 s( 21.47%)p 2.11( 45.20%)d 1.55( 33.33%) 528. (0.00001) RY ( 6) H 19 s( 1.59%)p16.26( 25.83%)d45.69( 72.58%) 529. (0.00001) RY ( 7) H 19 s( 25.05%)p 0.81( 20.36%)d 2.18( 54.59%) 530. (0.00001) RY ( 8) H 19 s( 21.26%)p 3.16( 67.25%)d 0.54( 11.49%) 531. (0.00000) RY ( 9) H 19 s( 16.88%)p 3.43( 57.90%)d 1.49( 25.22%) 532. (0.00000) RY (10) H 19 s( 1.14%)p 7.09( 8.11%)d79.29( 90.75%) 533. (0.00000) RY (11) H 19 s( 6.97%)p12.04( 83.92%)d 1.31( 9.11%) 534. (0.00000) RY (12) H 19 s( 1.15%)p20.01( 23.01%)d65.96( 75.84%) 535. (0.00000) RY (13) H 19 s( 1.28%)p23.63( 30.23%)d53.53( 68.49%) 536. (0.00114) RY ( 1) H 20 s( 98.24%)p 0.01( 1.40%)d 0.00( 0.36%) 0.0025 0.9911 0.0004 -0.0071 0.0032 -0.0109 0.0488 0.0806 0.0704 -0.0036 0.0028 -0.0407 -0.0430 -0.0098 537. (0.00013) RY ( 2) H 20 s( 0.45%)p99.99( 91.21%)d18.75( 8.34%) 0.0029 -0.0173 0.0644 -0.6710 -0.6112 0.1096 0.0618 0.2655 -0.0452 -0.1793 0.1405 0.1758 -0.0025 -0.0251 538. (0.00011) RY ( 3) H 20 s( 6.30%)p11.45( 72.11%)d 3.43( 21.59%) 0.0041 -0.0186 0.2502 0.2798 0.1665 0.4157 -0.0101 0.6391 -0.1839 0.0905 -0.0822 0.4234 -0.0651 -0.1320 539. (0.00006) RY ( 4) H 20 s( 0.64%)p99.99( 68.35%)d48.46( 31.01%) 540. (0.00002) RY ( 5) H 20 s( 3.55%)p23.89( 84.87%)d 3.26( 11.58%) 541. (0.00001) RY ( 6) H 20 s( 3.62%)p 9.81( 35.47%)d16.84( 60.91%) 542. (0.00001) RY ( 7) H 20 s( 12.29%)p 2.86( 35.17%)d 4.28( 52.54%) 543. (0.00001) RY ( 8) H 20 s( 21.87%)p 1.73( 37.91%)d 1.84( 40.22%) 544. (0.00000) RY ( 9) H 20 s( 34.07%)p 1.15( 39.30%)d 0.78( 26.63%) 545. (0.00000) RY (10) H 20 s( 0.80%)p47.15( 37.57%)d77.35( 61.63%) 546. (0.00000) RY (11) H 20 s( 10.39%)p 3.82( 39.71%)d 4.80( 49.89%) 547. (0.00000) RY (12) H 20 s( 0.07%)p99.99( 28.61%)d99.99( 71.32%) 548. (0.00000) RY (13) H 20 s( 7.78%)p 3.63( 28.27%)d 8.22( 63.96%) 549. (0.00258) RY ( 1) H 21 s( 95.65%)p 0.04( 3.84%)d 0.01( 0.51%) 0.0079 0.9780 0.0017 0.1039 0.1111 -0.0323 -0.0494 -0.0923 -0.0572 0.0397 0.0040 -0.0438 -0.0372 0.0134 550. (0.00019) RY ( 2) H 21 s( 3.38%)p28.05( 94.82%)d 0.53( 1.80%) 0.0009 0.1447 -0.1134 -0.8370 -0.4828 -0.0796 -0.0514 0.0113 0.0741 -0.0408 -0.1168 0.0092 -0.0508 0.0019 551. (0.00009) RY ( 3) H 21 s( 0.18%)p99.99( 72.28%)d99.99( 27.54%) 552. (0.00007) RY ( 4) H 21 s( 52.08%)p 0.72( 37.63%)d 0.20( 10.29%) 553. (0.00005) RY ( 5) H 21 s( 8.03%)p 8.00( 64.18%)d 3.46( 27.80%) 554. (0.00002) RY ( 6) H 21 s( 20.68%)p 2.84( 58.73%)d 1.00( 20.59%) 555. (0.00001) RY ( 7) H 21 s( 4.54%)p 4.91( 22.30%)d16.12( 73.16%) 556. (0.00001) RY ( 8) H 21 s( 6.81%)p 5.75( 39.19%)d 7.92( 53.99%) 557. (0.00000) RY ( 9) H 21 s( 5.89%)p 4.25( 25.02%)d11.72( 69.08%) 558. (0.00000) RY (10) H 21 s( 0.19%)p99.99( 67.23%)d99.99( 32.58%) 559. (0.00000) RY (11) H 21 s( 2.35%)p28.71( 67.59%)d12.77( 30.06%) 560. (0.00000) RY (12) H 21 s( 0.09%)p99.99( 20.77%)d99.99( 79.15%) 561. (0.00000) RY (13) H 21 s( 0.17%)p99.99( 26.37%)d99.99( 73.46%) 562. (0.00087) RY ( 1) H 22 s( 95.24%)p 0.04( 4.00%)d 0.01( 0.76%) 0.0013 0.9759 -0.0024 -0.0159 -0.1089 0.0387 0.0728 -0.0777 -0.1227 0.0551 -0.0535 -0.0019 -0.0132 -0.0392 563. (0.00014) RY ( 2) H 22 s( 2.36%)p36.02( 85.06%)d 5.32( 12.57%) 0.0030 0.0239 0.1518 0.4679 0.1044 -0.5294 -0.2217 -0.5396 0.0171 -0.1386 0.1405 0.1558 -0.2106 -0.1346 564. (0.00011) RY ( 3) H 22 s( 9.15%)p 8.06( 73.79%)d 1.86( 17.06%) 0.0021 0.0800 0.2918 0.5380 -0.0968 -0.0813 -0.1074 0.6478 -0.0363 -0.3011 0.0143 -0.2299 -0.0420 0.1583 565. (0.00006) RY ( 4) H 22 s( 1.35%)p68.01( 92.11%)d 4.82( 6.53%) 566. (0.00003) RY ( 5) H 22 s( 45.11%)p 1.00( 45.04%)d 0.22( 9.84%) 567. (0.00002) RY ( 6) H 22 s( 24.16%)p 2.73( 66.06%)d 0.41( 9.79%) 568. (0.00000) RY ( 7) H 22 s( 9.95%)p 5.46( 54.33%)d 3.59( 35.72%) 569. (0.00000) RY ( 8) H 22 s( 0.90%)p88.37( 79.84%)d21.31( 19.26%) 570. (0.00000) RY ( 9) H 22 s( 7.94%)p 5.82( 46.23%)d 5.77( 45.83%) 571. (0.00000) RY (10) H 22 s( 1.27%)p 3.95( 4.99%)d74.08( 93.74%) 572. (0.00000) RY (11) H 22 s( 1.23%)p19.17( 23.55%)d61.26( 75.23%) 573. (0.00000) RY (12) H 22 s( 1.01%)p12.63( 12.79%)d85.11( 86.20%) 574. (0.00000) RY (13) H 22 s( 0.37%)p33.13( 12.17%)d99.99( 87.47%) 575. (0.00381) RY ( 1) H 23 s( 98.69%)p 0.01( 0.94%)d 0.00( 0.37%) 0.0127 0.9933 -0.0007 -0.0601 -0.0231 -0.0493 -0.0192 0.0488 0.0064 -0.0395 0.0351 0.0175 -0.0229 -0.0106 576. (0.00023) RY ( 2) H 23 s( 2.23%)p43.49( 96.89%)d 0.40( 0.88%) -0.0027 -0.0840 0.1233 -0.7206 -0.3828 -0.0274 0.0147 0.4797 0.2683 -0.0716 0.0369 0.0475 -0.0096 -0.0041 577. (0.00014) RY ( 3) H 23 s( 0.46%)p99.99( 95.43%)d 8.87( 4.11%) -0.0003 0.0079 0.0676 0.5090 0.0472 0.2687 -0.0442 0.7844 0.0588 0.0320 0.0980 -0.1565 0.0768 0.0073 578. (0.00012) RY ( 4) H 23 s( 86.63%)p 0.11( 9.60%)d 0.04( 3.78%) 0.0001 -0.0026 0.9307 0.0590 0.0789 -0.1569 -0.2248 -0.1007 0.0314 0.1087 0.1261 -0.0205 -0.0869 0.0457 579. (0.00007) RY ( 5) H 23 s( 0.01%)p99.99( 80.27%)d99.99( 19.72%) 580. (0.00002) RY ( 6) H 23 s( 0.07%)p99.99( 61.96%)d99.99( 37.97%) 581. (0.00001) RY ( 7) H 23 s( 1.51%)p12.98( 19.60%)d52.21( 78.89%) 582. (0.00000) RY ( 8) H 23 s( 7.59%)p11.01( 83.52%)d 1.17( 8.90%) 583. (0.00000) RY ( 9) H 23 s( 0.43%)p54.46( 23.41%)d99.99( 76.16%) 584. (0.00000) RY (10) H 23 s( 0.93%)p29.66( 27.56%)d76.95( 71.51%) 585. (0.00000) RY (11) H 23 s( 0.27%)p99.99( 63.72%)d99.99( 36.01%) 586. (0.00000) RY (12) H 23 s( 0.56%)p25.11( 14.01%)d99.99( 85.43%) 587. (0.00000) RY (13) H 23 s( 0.66%)p35.12( 23.06%)d99.99( 76.28%) 588. (0.00064) RY ( 1) H 24 s( 92.94%)p 0.07( 6.32%)d 0.01( 0.74%) 0.0011 0.9640 -0.0071 0.0206 0.1594 0.0439 -0.1169 -0.0004 0.1475 0.0047 -0.0331 0.0656 -0.0426 0.0118 589. (0.00012) RY ( 2) H 24 s( 10.59%)p 7.47( 79.06%)d 0.98( 10.35%) 0.0034 0.1477 0.2899 -0.0850 -0.0200 -0.4010 0.3511 0.5912 -0.3865 0.0299 0.0425 -0.3000 -0.0578 -0.0864 590. (0.00010) RY ( 3) H 24 s( 12.08%)p 6.01( 72.57%)d 1.27( 15.35%) 591. (0.00008) RY ( 4) H 24 s( 2.23%)p39.11( 87.39%)d 4.64( 10.37%) 592. (0.00003) RY ( 5) H 24 s( 27.01%)p 2.46( 66.54%)d 0.24( 6.45%) 593. (0.00002) RY ( 6) H 24 s( 37.78%)p 1.39( 52.50%)d 0.26( 9.72%) 594. (0.00001) RY ( 7) H 24 s( 0.51%)p99.99( 82.09%)d33.82( 17.40%) 595. (0.00000) RY ( 8) H 24 s( 3.43%)p 8.47( 29.04%)d19.69( 67.53%) 596. (0.00000) RY ( 9) H 24 s( 1.26%)p15.72( 19.88%)d62.35( 78.86%) 597. (0.00000) RY (10) H 24 s( 0.05%)p99.99( 20.82%)d99.99( 79.13%) 598. (0.00000) RY (11) H 24 s( 0.12%)p90.66( 11.00%)d99.99( 88.88%) 599. (0.00000) RY (12) H 24 s( 1.16%)p23.07( 26.80%)d62.01( 72.04%) 600. (0.00000) RY (13) H 24 s( 10.87%)p 4.23( 45.96%)d 3.97( 43.18%) 601. (0.00047) RY ( 1) H 25 s( 95.45%)p 0.04( 3.79%)d 0.01( 0.76%) 0.0009 0.9767 -0.0238 0.0109 -0.0492 -0.0999 -0.0243 0.0458 0.1507 0.0727 -0.0080 0.0093 -0.0434 0.0167 602. (0.00033) RY ( 2) H 25 s( 0.39%)p99.99( 97.59%)d 5.18( 2.02%) 0.0002 0.0621 -0.0064 0.4034 0.0826 0.8150 0.2465 0.2704 0.0908 -0.0273 0.0516 0.1139 -0.0112 0.0608 603. (0.00015) RY ( 3) H 25 s( 48.27%)p 0.94( 45.55%)d 0.13( 6.18%) -0.0028 0.1091 0.6861 -0.1224 -0.2445 0.1816 0.2358 -0.3933 -0.3707 -0.0567 0.1610 -0.1387 -0.0379 0.1095 604. (0.00009) RY ( 4) H 25 s( 16.59%)p 4.94( 81.93%)d 0.09( 1.48%) 605. (0.00005) RY ( 5) H 25 s( 9.09%)p 7.01( 63.73%)d 2.99( 27.18%) 606. (0.00002) RY ( 6) H 25 s( 1.84%)p38.31( 70.37%)d15.13( 27.79%) 607. (0.00001) RY ( 7) H 25 s( 4.48%)p 5.25( 23.49%)d16.09( 72.04%) 608. (0.00001) RY ( 8) H 25 s( 21.90%)p 2.82( 61.74%)d 0.75( 16.36%) 609. (0.00000) RY ( 9) H 25 s( 0.38%)p 3.26( 1.25%)d99.99( 98.37%) 610. (0.00000) RY (10) H 25 s( 0.47%)p99.99( 57.79%)d89.50( 41.74%) 611. (0.00000) RY (11) H 25 s( 0.00%)p 1.00( 27.62%)d 2.62( 72.38%) 612. (0.00000) RY (12) H 25 s( 0.23%)p99.99( 38.96%)d99.99( 60.82%) 613. (0.00000) RY (13) H 25 s( 0.96%)p27.33( 26.16%)d76.16( 72.89%) 614. (0.00068) RY ( 1) H 26 s( 96.27%)p 0.03( 3.29%)d 0.00( 0.44%) 0.0005 0.9812 -0.0002 0.0725 0.0994 -0.0399 0.0971 0.0277 0.0773 -0.0261 -0.0140 -0.0354 -0.0434 -0.0184 615. (0.00011) RY ( 2) H 26 s( 8.75%)p 8.56( 74.91%)d 1.87( 16.34%) 0.0054 0.0292 0.2943 0.6486 -0.4142 0.2915 -0.1068 0.2431 -0.0383 0.3077 -0.0789 0.1962 0.1039 -0.1149 616. (0.00009) RY ( 3) H 26 s( 0.62%)p99.99( 78.65%)d33.19( 20.72%) 617. (0.00008) RY ( 4) H 26 s( 1.93%)p44.51( 85.95%)d 6.28( 12.12%) 618. (0.00002) RY ( 5) H 26 s( 55.25%)p 0.56( 31.04%)d 0.25( 13.70%) 619. (0.00001) RY ( 6) H 26 s( 1.39%)p64.22( 88.98%)d 6.96( 9.64%) 620. (0.00000) RY ( 7) H 26 s( 2.59%)p37.13( 96.16%)d 0.48( 1.25%) 621. (0.00000) RY ( 8) H 26 s( 0.22%)p54.49( 12.25%)d99.99( 87.53%) 622. (0.00000) RY ( 9) H 26 s( 29.12%)p 2.08( 60.51%)d 0.36( 10.38%) 623. (0.00000) RY (10) H 26 s( 2.16%)p 8.67( 18.69%)d36.71( 79.15%) 624. (0.00000) RY (11) H 26 s( 0.15%)p99.99( 22.79%)d99.99( 77.06%) 625. (0.00000) RY (12) H 26 s( 0.46%)p33.36( 15.34%)d99.99( 84.20%) 626. (0.00000) RY (13) H 26 s( 1.13%)p10.05( 11.40%)d77.10( 87.47%) 627. (0.00109) RY ( 1) H 27 s( 96.30%)p 0.03( 3.23%)d 0.00( 0.47%) 0.0018 0.9813 0.0006 -0.0206 -0.0752 -0.0896 -0.1028 0.0455 -0.0748 0.0003 0.0225 -0.0121 -0.0144 0.0616 628. (0.00014) RY ( 2) H 27 s( 0.73%)p99.99( 96.35%)d 4.00( 2.92%) 0.0013 -0.0603 0.0606 -0.6081 -0.7667 -0.0004 0.0174 0.0082 0.0743 -0.0899 0.1012 0.0044 0.0560 -0.0880 629. (0.00010) RY ( 3) H 27 s( 4.31%)p16.79( 72.35%)d 5.42( 23.34%) 630. (0.00006) RY ( 4) H 27 s( 0.42%)p99.99( 71.95%)d65.51( 27.63%) 631. (0.00002) RY ( 5) H 27 s( 19.56%)p 2.65( 51.81%)d 1.46( 28.63%) 632. (0.00001) RY ( 6) H 27 s( 0.86%)p28.93( 24.75%)d86.93( 74.39%) 633. (0.00001) RY ( 7) H 27 s( 10.03%)p 1.94( 19.48%)d 7.03( 70.49%) 634. (0.00000) RY ( 8) H 27 s( 16.69%)p 4.48( 74.80%)d 0.51( 8.51%) 635. (0.00000) RY ( 9) H 27 s( 10.36%)p 2.33( 24.16%)d 6.32( 65.47%) 636. (0.00000) RY (10) H 27 s( 34.05%)p 0.76( 25.98%)d 1.17( 39.97%) 637. (0.00000) RY (11) H 27 s( 4.20%)p17.73( 74.47%)d 5.08( 21.34%) 638. (0.00000) RY (12) H 27 s( 0.91%)p26.53( 24.10%)d82.54( 74.99%) 639. (0.00000) RY (13) H 27 s( 1.63%)p22.40( 36.53%)d37.91( 61.84%) 640. (0.00123) RY ( 1) H 28 s( 98.11%)p 0.02( 1.48%)d 0.00( 0.40%) 0.0026 0.9905 0.0003 -0.0009 0.0158 0.0840 0.0641 -0.0320 0.0492 0.0015 0.0193 -0.0115 -0.0073 0.0590 641. (0.00014) RY ( 2) H 28 s( 1.16%)p80.42( 93.25%)d 4.82( 5.59%) 0.0021 0.0025 0.1076 -0.7287 -0.5755 0.1956 -0.0903 0.1203 0.0969 0.1009 -0.1723 0.1007 -0.0702 -0.0307 642. (0.00010) RY ( 3) H 28 s( 4.21%)p17.73( 74.61%)d 5.03( 21.18%) 0.0045 -0.0494 0.1991 0.2778 0.0901 0.7800 -0.1039 0.1561 0.1310 -0.0078 0.0618 0.4252 -0.0479 -0.1576 643. (0.00005) RY ( 4) H 28 s( 1.74%)p36.48( 63.56%)d19.91( 34.69%) 644. (0.00003) RY ( 5) H 28 s( 44.58%)p 1.02( 45.31%)d 0.23( 10.11%) 645. (0.00002) RY ( 6) H 28 s( 8.81%)p 6.34( 55.88%)d 4.01( 35.31%) 646. (0.00001) RY ( 7) H 28 s( 32.24%)p 1.53( 49.20%)d 0.58( 18.55%) 647. (0.00001) RY ( 8) H 28 s( 4.84%)p 8.37( 40.48%)d11.30( 54.68%) 648. (0.00000) RY ( 9) H 28 s( 0.34%)p82.13( 27.55%)d99.99( 72.11%) 649. (0.00000) RY (10) H 28 s( 1.19%)p16.24( 19.27%)d67.07( 79.55%) 650. (0.00000) RY (11) H 28 s( 1.54%)p50.48( 77.52%)d13.64( 20.95%) 651. (0.00000) RY (12) H 28 s( 0.84%)p30.30( 25.40%)d87.98( 73.76%) 652. (0.00000) RY (13) H 28 s( 0.46%)p57.34( 26.44%)d99.99( 73.10%) 653. (0.00123) RY ( 1) H 29 s( 96.13%)p 0.03( 3.21%)d 0.01( 0.66%) 0.0028 0.9805 0.0002 0.0249 0.0650 -0.0912 -0.1232 0.0291 -0.0538 -0.0138 0.0198 -0.0331 -0.0297 0.0637 654. (0.00018) RY ( 2) H 29 s( 1.26%)p75.88( 95.40%)d 2.66( 3.34%) 0.0028 0.0409 0.1044 -0.6543 -0.6865 -0.2202 -0.0275 -0.0510 -0.0532 -0.1202 -0.0003 0.1227 -0.0420 -0.0464 655. (0.00009) RY ( 3) H 29 s( 12.91%)p 5.34( 68.89%)d 1.41( 18.20%) 656. (0.00005) RY ( 4) H 29 s( 0.64%)p99.99( 76.75%)d35.17( 22.61%) 657. (0.00003) RY ( 5) H 29 s( 23.40%)p 2.38( 55.62%)d 0.90( 20.98%) 658. (0.00002) RY ( 6) H 29 s( 26.70%)p 0.66( 17.64%)d 2.08( 55.66%) 659. (0.00001) RY ( 7) H 29 s( 7.66%)p 7.21( 55.17%)d 4.85( 37.17%) 660. (0.00001) RY ( 8) H 29 s( 0.80%)p52.80( 42.47%)d70.53( 56.73%) 661. (0.00000) RY ( 9) H 29 s( 24.90%)p 0.84( 20.89%)d 2.18( 54.21%) 662. (0.00000) RY (10) H 29 s( 3.49%)p13.90( 48.52%)d13.75( 47.99%) 663. (0.00000) RY (11) H 29 s( 0.69%)p91.34( 63.17%)d52.24( 36.13%) 664. (0.00000) RY (12) H 29 s( 0.63%)p49.73( 31.22%)d99.99( 68.15%) 665. (0.00000) RY (13) H 29 s( 0.83%)p25.25( 21.02%)d93.89( 78.15%) 666. (0.00040) RY ( 1) H 30 s( 91.57%)p 0.09( 7.81%)d 0.01( 0.62%) 0.0003 0.9569 0.0110 0.0247 -0.2019 0.0171 0.1337 -0.0793 -0.1107 -0.0039 -0.0694 0.0077 0.0266 0.0249 667. (0.00012) RY ( 2) H 30 s( 0.74%)p99.99( 85.27%)d18.95( 13.99%) -0.0010 0.0791 -0.0336 -0.5836 0.2249 -0.3269 -0.1975 -0.5305 0.1848 0.0413 0.0447 -0.2038 0.2044 -0.2300 668. (0.00011) RY ( 3) H 30 s( 0.45%)p99.99( 83.02%)d36.86( 16.53%) -0.0016 0.0499 -0.0446 -0.0524 0.2365 0.8113 -0.0845 -0.2957 0.1370 -0.3304 0.1214 0.1713 -0.0219 -0.1078 669. (0.00008) RY ( 4) H 30 s( 18.61%)p 4.06( 75.50%)d 0.32( 5.89%) 670. (0.00003) RY ( 5) H 30 s( 69.91%)p 0.28( 19.56%)d 0.15( 10.53%) 671. (0.00001) RY ( 6) H 30 s( 0.60%)p99.99( 92.69%)d11.10( 6.71%) 672. (0.00000) RY ( 7) H 30 s( 11.16%)p 5.95( 66.37%)d 2.02( 22.48%) 673. (0.00000) RY ( 8) H 30 s( 0.38%)p99.99( 63.75%)d94.29( 35.87%) 674. (0.00000) RY ( 9) H 30 s( 0.56%)p72.14( 40.64%)d99.99( 58.80%) 675. (0.00000) RY (10) H 30 s( 0.63%)p22.81( 14.48%)d99.99( 84.88%) 676. (0.00000) RY (11) H 30 s( 0.79%)p20.76( 16.36%)d99.99( 82.85%) 677. (0.00000) RY (12) H 30 s( 0.95%)p18.30( 17.36%)d86.12( 81.69%) 678. (0.00000) RY (13) H 30 s( 3.69%)p 4.64( 17.14%)d21.43( 79.17%) 679. (0.00040) RY ( 1) H 31 s( 92.11%)p 0.08( 7.21%)d 0.01( 0.68%) -0.0005 0.9597 0.0035 0.0893 0.1642 -0.0250 -0.1350 -0.0366 0.1302 0.0160 -0.0604 0.0145 0.0082 0.0512 680. (0.00011) RY ( 2) H 31 s( 0.49%)p99.99( 83.87%)d32.24( 15.65%) 0.0018 0.0298 0.0629 0.6609 -0.1083 0.4493 0.1658 0.3844 -0.1140 -0.1236 0.2678 0.1779 -0.0910 0.1717 681. (0.00009) RY ( 3) H 31 s( 0.75%)p99.99( 84.15%)d20.11( 15.10%) 682. (0.00006) RY ( 4) H 31 s( 17.95%)p 4.34( 77.87%)d 0.23( 4.18%) 683. (0.00004) RY ( 5) H 31 s( 73.83%)p 0.26( 18.88%)d 0.10( 7.29%) 684. (0.00001) RY ( 6) H 31 s( 0.57%)p99.99( 95.40%)d 7.07( 4.03%) 685. (0.00000) RY ( 7) H 31 s( 0.35%)p99.99( 69.79%)d85.62( 29.86%) 686. (0.00000) RY ( 8) H 31 s( 0.82%)p33.37( 27.23%)d88.18( 71.96%) 687. (0.00000) RY ( 9) H 31 s( 7.25%)p10.01( 72.56%)d 2.79( 20.19%) 688. (0.00000) RY (10) H 31 s( 0.15%)p99.99( 18.96%)d99.99( 80.89%) 689. (0.00000) RY (11) H 31 s( 3.49%)p 7.20( 25.08%)d20.50( 71.44%) 690. (0.00000) RY (12) H 31 s( 1.83%)p 4.52( 8.27%)d49.08( 89.90%) 691. (0.00000) RY (13) H 31 s( 0.48%)p22.23( 10.69%)d99.99( 88.83%) 692. (0.00089) RY ( 1) H 32 s( 95.24%)p 0.04( 3.98%)d 0.01( 0.78%) 0.0015 0.9759 -0.0021 0.0094 -0.0468 0.0402 -0.0974 -0.1005 0.1279 0.0210 -0.0170 0.0833 -0.0079 0.0070 693. (0.00014) RY ( 2) H 32 s( 0.72%)p99.99( 87.33%)d16.63( 11.95%) -0.0012 0.0847 -0.0031 -0.5544 -0.1546 -0.4508 -0.0679 0.5664 -0.1157 -0.1802 -0.0702 -0.0099 0.0053 0.2864 694. (0.00011) RY ( 3) H 32 s( 12.33%)p 5.68( 70.02%)d 1.43( 17.65%) 0.0033 0.0683 0.3444 0.6314 0.0357 -0.4938 -0.0673 0.2173 -0.0690 -0.0061 0.2104 -0.2465 0.2671 0.0086 695. (0.00007) RY ( 4) H 32 s( 0.70%)p99.99( 93.73%)d 7.97( 5.57%) 696. (0.00003) RY ( 5) H 32 s( 40.32%)p 1.23( 49.70%)d 0.25( 9.97%) 697. (0.00002) RY ( 6) H 32 s( 29.14%)p 2.05( 59.71%)d 0.38( 11.15%) 698. (0.00000) RY ( 7) H 32 s( 4.05%)p17.32( 70.18%)d 6.36( 25.77%) 699. (0.00000) RY ( 8) H 32 s( 3.38%)p18.90( 63.97%)d 9.65( 32.65%) 700. (0.00000) RY ( 9) H 32 s( 10.23%)p 5.49( 56.15%)d 3.28( 33.61%) 701. (0.00000) RY (10) H 32 s( 1.31%)p 8.64( 11.30%)d66.80( 87.39%) 702. (0.00000) RY (11) H 32 s( 0.71%)p15.43( 10.94%)d99.99( 88.35%) 703. (0.00000) RY (12) H 32 s( 0.37%)p 6.11( 2.28%)d99.99( 97.35%) 704. (0.00000) RY (13) H 32 s( 1.54%)p13.46( 20.67%)d50.66( 77.79%) 705. (0.00079) RY ( 1) H 33 s( 97.48%)p 0.02( 1.49%)d 0.01( 1.03%) 0.0018 0.9873 0.0081 -0.0655 -0.0210 0.0002 -0.0054 0.0993 0.0179 -0.0515 -0.0105 0.0228 0.0423 -0.0723 706. (0.00039) RY ( 2) H 33 s( 0.08%)p99.99( 98.41%)d19.18( 1.51%) 0.0000 -0.0111 0.0258 -0.1398 -0.4390 -0.2641 -0.7975 -0.0769 -0.2453 0.0691 -0.0057 -0.0709 0.0634 -0.0359 707. (0.00036) RY ( 3) H 33 s( 1.16%)p79.02( 91.31%)d 6.52( 7.53%) 0.0007 0.0846 0.0664 -0.2641 -0.0373 0.4002 0.0470 -0.8168 -0.1112 0.1025 -0.1591 0.0046 -0.0252 0.1971 708. (0.00017) RY ( 4) H 33 s( 93.75%)p 0.06( 5.16%)d 0.01( 1.09%) -0.0003 -0.0301 0.9678 -0.0542 -0.1056 0.0230 0.0303 0.0864 0.1692 0.0291 -0.0418 0.0713 -0.0014 -0.0568 709. (0.00008) RY ( 5) H 33 s( 1.21%)p75.94( 91.63%)d 5.94( 7.17%) 710. (0.00004) RY ( 6) H 33 s( 0.01%)p 1.00( 94.17%)d 0.06( 5.82%) 711. (0.00001) RY ( 7) H 33 s( 2.68%)p17.94( 48.06%)d18.39( 49.26%) 712. (0.00001) RY ( 8) H 33 s( 0.84%)p61.26( 51.57%)d56.53( 47.59%) 713. (0.00000) RY ( 9) H 33 s( 0.01%)p99.99( 3.81%)d99.99( 96.17%) 714. (0.00000) RY (10) H 33 s( 0.08%)p66.61( 5.15%)d99.99( 94.77%) 715. (0.00000) RY (11) H 33 s( 1.80%)p 9.58( 17.28%)d44.86( 80.92%) 716. (0.00000) RY (12) H 33 s( 0.96%)p87.97( 84.50%)d15.13( 14.53%) 717. (0.00000) RY (13) H 33 s( 0.05%)p99.99( 7.35%)d99.99( 92.60%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [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 =============================================================================== 16. LP ( 1) N 5 -- -- 106.4 97.8 -- -- -- -- 17. LP ( 1) O 10 -- -- 165.5 53.3 -- -- -- -- 18. LP ( 2) O 10 -- -- 89.6 154.5 -- -- -- -- 19. LP ( 3) O 10 -- -- 103.1 244.4 -- -- -- -- 33. BD ( 1) N 5- C 12 53.9 221.8 58.3 218.9 5.0 130.8 44.5 5.1 34. BD ( 2) N 5- C 12 53.9 221.8 31.1 28.9 84.3 42.8 34.4 83.6 36. BD ( 2) N 6- C 7 164.6 63.0 106.2 242.0 89.2 103.5 242.3 88.1 37. BD ( 1) N 6- C 15 56.6 321.4 55.5 320.9 1.2 -- -- -- 45. BD ( 1) C 9- C 11 56.5 322.7 58.5 324.8 2.7 123.3 140.9 1.5 46. BD ( 2) C 9- C 11 56.5 322.7 103.3 244.3 87.9 107.3 241.0 87.2 47. BD ( 1) C 11- C 12 113.6 338.5 -- -- -- 67.6 156.7 2.0 52. BD ( 2) C 13- C 15 65.0 159.7 74.1 63.6 88.7 75.1 61.2 88.8 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 11:- C 9-: O 10 52.5/47.5 3.5404 46 19 72 73 19 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 16. LP ( 1) N 5 68. BD*( 1) C 4- H 21 6.54 0.67 0.059 16. LP ( 1) N 5 69. BD*( 1) C 4- H 29 0.79 0.68 0.021 16. LP ( 1) N 5 84. BD*( 1) C 11- C 12 3.05 0.75 0.043 16. LP ( 1) N 5 86. BD*( 1) C 12- H 23 12.15 0.68 0.081 16. LP ( 1) N 5 172. RY ( 1) C 4 1.55 1.82 0.047 16. LP ( 1) N 5 380. RY ( 1) C 12 3.80 1.73 0.072 17. LP ( 1) O 10 77. BD*( 1) C 7- C 9 1.73 0.99 0.037 17. LP ( 1) O 10 82. BD*( 1) C 9- C 11 2.28 1.01 0.043 17. LP ( 1) O 10 302. RY ( 1) C 9 10.80 1.86 0.126 18. LP ( 2) O 10 72. BD*( 1) N 6- C 7 1.00 0.71 0.024 18. LP ( 2) O 10 77. BD*( 1) C 7- C 9 19.94 0.67 0.103 18. LP ( 2) O 10 79. BD*( 1) C 8- H 30 0.61 0.60 0.017 18. LP ( 2) O 10 82. BD*( 1) C 9- C 11 19.70 0.69 0.104 18. LP ( 2) O 10 303. RY ( 2) C 9 1.50 2.46 0.054 18. LP ( 2) O 10 305. RY ( 4) C 9 0.66 2.42 0.036 19. LP ( 3) O 10 73. BD*( 2) N 6- C 7 0.74 0.18 0.010 19. LP ( 3) O 10 83. BD*( 2) C 9- C 11 91.43 0.24 0.133 19. LP ( 3) O 10 304. RY ( 3) C 9 3.05 2.23 0.074 19. LP ( 3) O 10 328. RY ( 1) O 10 0.51 0.95 0.020 20. BD ( 1) C 1- C 2 64. BD*( 1) C 3- C 4 1.90 0.88 0.036 20. BD ( 1) C 1- C 2 147. RY ( 2) C 3 1.14 1.75 0.040 21. BD ( 1) C 1- H 16 63. BD*( 1) C 2- H 27 2.63 0.83 0.042 22. BD ( 1) C 1- H 18 61. BD*( 1) C 2- C 3 2.98 0.82 0.044 23. BD ( 1) C 1- H 26 62. BD*( 1) C 2- H 19 2.64 0.83 0.042 24. BD ( 1) C 2- C 3 59. BD*( 1) C 1- H 18 1.55 0.90 0.033 24. BD ( 1) C 2- C 3 67. BD*( 1) C 4- N 5 2.09 0.88 0.038 24. BD ( 1) C 2- C 3 94. RY ( 1) C 1 0.52 1.80 0.027 24. BD ( 1) C 2- C 3 174. RY ( 3) C 4 0.64 1.94 0.032 25. BD ( 1) C 2- H 19 60. BD*( 1) C 1- H 26 2.86 0.83 0.044 25. BD ( 1) C 2- H 19 65. BD*( 1) C 3- H 20 2.83 0.83 0.043 26. BD ( 1) C 2- H 27 58. BD*( 1) C 1- H 16 2.87 0.83 0.044 26. BD ( 1) C 2- H 27 66. BD*( 1) C 3- H 28 2.89 0.82 0.044 27. BD ( 1) C 3- C 4 57. BD*( 1) C 1- C 2 1.89 0.88 0.036 27. BD ( 1) C 3- C 4 70. BD*( 1) N 5- C 12 1.23 1.14 0.033 27. BD ( 1) C 3- C 4 71. BD*( 2) N 5- C 12 2.14 0.55 0.031 27. BD ( 1) C 3- C 4 120. RY ( 1) C 2 0.83 2.04 0.037 27. BD ( 1) C 3- C 4 199. RY ( 2) N 5 0.79 1.43 0.030 28. BD ( 1) C 3- H 20 62. BD*( 1) C 2- H 19 2.80 0.82 0.043 28. BD ( 1) C 3- H 20 68. BD*( 1) C 4- H 21 2.76 0.80 0.042 29. BD ( 1) C 3- H 28 63. BD*( 1) C 2- H 27 2.75 0.82 0.042 29. BD ( 1) C 3- H 28 69. BD*( 1) C 4- H 29 2.55 0.81 0.041 30. BD ( 1) C 4- N 5 61. BD*( 1) C 2- C 3 1.33 0.98 0.032 30. BD ( 1) C 4- N 5 84. BD*( 1) C 11- C 12 5.35 1.05 0.067 30. BD ( 1) C 4- N 5 86. BD*( 1) C 12- H 23 1.12 0.98 0.030 30. BD ( 1) C 4- N 5 146. RY ( 1) C 3 0.72 1.58 0.030 30. BD ( 1) C 4- N 5 381. RY ( 2) C 12 1.74 1.90 0.051 31. BD ( 1) C 4- H 21 65. BD*( 1) C 3- H 20 2.58 0.84 0.042 31. BD ( 1) C 4- H 21 84. BD*( 1) C 11- C 12 0.80 0.90 0.024 32. BD ( 1) C 4- H 29 66. BD*( 1) C 3- H 28 2.85 0.83 0.043 32. BD ( 1) C 4- H 29 70. BD*( 1) N 5- C 12 1.13 1.08 0.031 32. BD ( 1) C 4- H 29 71. BD*( 2) N 5- C 12 4.73 0.49 0.043 33. BD ( 1) N 5- C 12 64. BD*( 1) C 3- C 4 0.65 1.11 0.024 33. BD ( 1) N 5- C 12 84. BD*( 1) C 11- C 12 0.93 1.19 0.030 33. BD ( 1) N 5- C 12 85. BD*( 1) C 11- C 13 1.24 1.27 0.035 33. BD ( 1) N 5- C 12 172. RY ( 1) C 4 0.95 2.25 0.041 33. BD ( 1) N 5- C 12 173. RY ( 2) C 4 1.00 2.00 0.040 33. BD ( 1) N 5- C 12 354. RY ( 1) C 11 1.23 1.80 0.042 34. BD ( 2) N 5- C 12 64. BD*( 1) C 3- C 4 3.11 0.68 0.041 34. BD ( 2) N 5- C 12 69. BD*( 1) C 4- H 29 4.16 0.69 0.048 34. BD ( 2) N 5- C 12 82. BD*( 1) C 9- C 11 1.48 0.79 0.030 34. BD ( 2) N 5- C 12 83. BD*( 2) C 9- C 11 5.19 0.34 0.037 34. BD ( 2) N 5- C 12 85. BD*( 1) C 11- C 13 1.13 0.84 0.028 35. BD ( 1) N 6- C 7 74. BD*( 1) N 6- C 15 1.05 1.23 0.032 35. BD ( 1) N 6- C 7 81. BD*( 1) C 9- O 10 1.26 1.33 0.037 35. BD ( 1) N 6- C 7 93. BD*( 1) C 15- H 25 1.27 1.15 0.034 35. BD ( 1) N 6- C 7 458. RY ( 1) C 15 0.93 1.81 0.037 35. BD ( 1) N 6- C 7 459. RY ( 2) C 15 0.92 1.93 0.038 35. BD ( 1) N 6- C 7 460. RY ( 3) C 15 1.14 2.03 0.043 36. BD ( 2) N 6- C 7 73. BD*( 2) N 6- C 7 1.60 0.33 0.021 36. BD ( 2) N 6- C 7 78. BD*( 1) C 8- H 22 1.75 0.75 0.032 36. BD ( 2) N 6- C 7 80. BD*( 1) C 8- H 32 1.69 0.75 0.032 36. BD ( 2) N 6- C 7 83. BD*( 2) C 9- C 11 6.74 0.40 0.046 36. BD ( 2) N 6- C 7 89. BD*( 2) C 13- C 15 16.04 0.39 0.071 36. BD ( 2) N 6- C 7 458. RY ( 1) C 15 0.65 1.42 0.027 36. BD ( 2) N 6- C 7 459. RY ( 2) C 15 0.58 1.53 0.027 36. BD ( 2) N 6- C 7 461. RY ( 4) C 15 0.50 2.85 0.034 37. BD ( 1) N 6- C 15 72. BD*( 1) N 6- C 7 1.07 1.23 0.032 37. BD ( 1) N 6- C 15 76. BD*( 1) C 7- C 8 2.44 1.14 0.047 37. BD ( 1) N 6- C 15 87. BD*( 1) C 13- C 14 2.51 1.14 0.048 37. BD ( 1) N 6- C 15 88. BD*( 1) C 13- C 15 0.60 1.29 0.025 37. BD ( 1) N 6- C 15 250. RY ( 1) C 7 1.02 2.17 0.042 37. BD ( 1) N 6- C 15 251. RY ( 2) C 7 0.70 1.93 0.033 37. BD ( 1) N 6- C 15 252. RY ( 3) C 7 0.83 2.03 0.037 37. BD ( 1) N 6- C 15 253. RY ( 4) C 7 0.61 2.37 0.034 38. BD ( 1) N 6- H 33 77. BD*( 1) C 7- C 9 3.99 1.09 0.059 38. BD ( 1) N 6- H 33 88. BD*( 1) C 13- C 15 2.99 1.19 0.053 38. BD ( 1) N 6- H 33 93. BD*( 1) C 15- H 25 0.89 1.03 0.027 38. BD ( 1) N 6- H 33 250. RY ( 1) C 7 2.02 2.06 0.058 38. BD ( 1) N 6- H 33 251. RY ( 2) C 7 1.19 1.82 0.042 38. BD ( 1) N 6- H 33 458. RY ( 1) C 15 0.92 1.69 0.035 38. BD ( 1) N 6- H 33 459. RY ( 2) C 15 1.07 1.80 0.039 38. BD ( 1) N 6- H 33 462. RY ( 5) C 15 0.52 2.69 0.033 39. BD ( 1) C 7- C 8 74. BD*( 1) N 6- C 15 4.21 1.03 0.059 39. BD ( 1) C 7- C 8 75. BD*( 1) N 6- H 33 0.63 0.94 0.022 39. BD ( 1) C 7- C 8 82. BD*( 1) C 9- C 11 1.98 1.04 0.040 39. BD ( 1) C 7- C 8 224. RY ( 1) N 6 1.01 2.07 0.041 39. BD ( 1) C 7- C 8 306. RY ( 5) C 9 0.72 3.11 0.042 40. BD ( 1) C 7- C 9 75. BD*( 1) N 6- H 33 3.04 0.96 0.048 40. BD ( 1) C 7- C 9 79. BD*( 1) C 8- H 30 1.12 0.96 0.029 40. BD ( 1) C 7- C 9 84. BD*( 1) C 11- C 12 3.06 1.03 0.050 40. BD ( 1) C 7- C 9 224. RY ( 1) N 6 0.95 2.09 0.040 40. BD ( 1) C 7- C 9 276. RY ( 1) C 8 0.94 1.62 0.035 40. BD ( 1) C 7- C 9 329. RY ( 2) O 10 0.66 1.71 0.030 40. BD ( 1) C 7- C 9 354. RY ( 1) C 11 1.21 1.65 0.040 40. BD ( 1) C 7- C 9 356. RY ( 3) C 11 0.58 1.63 0.027 41. BD ( 1) C 8- H 22 72. BD*( 1) N 6- C 7 2.09 0.95 0.040 41. BD ( 1) C 8- H 22 73. BD*( 2) N 6- C 7 6.94 0.43 0.049 42. BD ( 1) C 8- H 30 72. BD*( 1) N 6- C 7 0.70 0.96 0.023 42. BD ( 1) C 8- H 30 77. BD*( 1) C 7- C 9 4.32 0.93 0.056 42. BD ( 1) C 8- H 30 252. RY ( 3) C 7 0.83 1.76 0.034 43. BD ( 1) C 8- H 32 72. BD*( 1) N 6- C 7 2.28 0.95 0.041 43. BD ( 1) C 8- H 32 73. BD*( 2) N 6- C 7 6.86 0.43 0.048 44. BD ( 1) C 9- O 10 72. BD*( 1) N 6- C 7 1.56 1.30 0.040 44. BD ( 1) C 9- O 10 77. BD*( 1) C 7- C 9 0.55 1.27 0.024 44. BD ( 1) C 9- O 10 82. BD*( 1) C 9- C 11 1.09 1.29 0.034 44. BD ( 1) C 9- O 10 85. BD*( 1) C 11- C 13 1.18 1.35 0.036 44. BD ( 1) C 9- O 10 354. RY ( 1) C 11 0.65 1.88 0.031 45. BD ( 1) C 9- C 11 71. BD*( 2) N 5- C 12 1.01 0.62 0.022 45. BD ( 1) C 9- C 11 76. BD*( 1) C 7- C 8 2.61 0.96 0.045 45. BD ( 1) C 9- C 11 81. BD*( 1) C 9- O 10 0.52 1.14 0.022 45. BD ( 1) C 9- C 11 85. BD*( 1) C 11- C 13 1.00 1.10 0.030 45. BD ( 1) C 9- C 11 86. BD*( 1) C 12- H 23 1.19 0.95 0.030 45. BD ( 1) C 9- C 11 87. BD*( 1) C 13- C 14 3.59 0.96 0.052 45. BD ( 1) C 9- C 11 252. RY ( 3) C 7 0.85 1.86 0.036 45. BD ( 1) C 9- C 11 329. RY ( 2) O 10 0.53 1.70 0.027 45. BD ( 1) C 9- C 11 406. RY ( 1) C 13 1.24 2.24 0.047 46. BD ( 2) C 9- C 11 70. BD*( 1) N 5- C 12 1.56 0.87 0.033 46. BD ( 2) C 9- C 11 71. BD*( 2) N 5- C 12 12.29 0.28 0.052 46. BD ( 2) C 9- C 11 73. BD*( 2) N 6- C 7 31.71 0.19 0.070 46. BD ( 2) C 9- C 11 83. BD*( 2) C 9- C 11 1.26 0.26 0.016 46. BD ( 2) C 9- C 11 86. BD*( 1) C 12- H 23 2.38 0.61 0.034 46. BD ( 2) C 9- C 11 89. BD*( 2) C 13- C 15 30.68 0.25 0.078 46. BD ( 2) C 9- C 11 328. RY ( 1) O 10 1.96 0.96 0.039 46. BD ( 2) C 9- C 11 382. RY ( 3) C 12 0.64 1.22 0.025 47. BD ( 1) C 11- C 12 67. BD*( 1) C 4- N 5 3.91 0.94 0.054 47. BD ( 1) C 11- C 12 70. BD*( 1) N 5- C 12 0.85 1.19 0.029 47. BD ( 1) C 11- C 12 77. BD*( 1) C 7- C 9 1.99 1.01 0.040 47. BD ( 1) C 11- C 12 85. BD*( 1) C 11- C 13 0.81 1.09 0.026 47. BD ( 1) C 11- C 12 88. BD*( 1) C 13- C 15 3.27 1.10 0.054 47. BD ( 1) C 11- C 12 198. RY ( 1) N 5 1.04 1.48 0.035 47. BD ( 1) C 11- C 12 406. RY ( 1) C 13 1.74 2.23 0.056 48. BD ( 1) C 11- C 13 70. BD*( 1) N 5- C 12 1.37 1.23 0.037 48. BD ( 1) C 11- C 13 71. BD*( 2) N 5- C 12 0.65 0.64 0.018 48. BD ( 1) C 11- C 13 81. BD*( 1) C 9- O 10 2.41 1.16 0.047 48. BD ( 1) C 11- C 13 82. BD*( 1) C 9- C 11 0.73 1.06 0.025 48. BD ( 1) C 11- C 13 84. BD*( 1) C 11- C 12 0.74 1.04 0.025 48. BD ( 1) C 11- C 13 88. BD*( 1) C 13- C 15 0.89 1.13 0.028 48. BD ( 1) C 11- C 13 92. BD*( 1) C 14- H 31 0.87 0.98 0.026 48. BD ( 1) C 11- C 13 93. BD*( 1) C 15- H 25 2.66 0.98 0.045 48. BD ( 1) C 11- C 13 305. RY ( 4) C 9 0.60 2.79 0.036 48. BD ( 1) C 11- C 13 381. RY ( 2) C 12 0.62 1.89 0.031 48. BD ( 1) C 11- C 13 432. RY ( 1) C 14 0.51 1.70 0.026 48. BD ( 1) C 11- C 13 460. RY ( 3) C 15 0.56 1.86 0.029 49. BD ( 1) C 12- H 23 82. BD*( 1) C 9- C 11 2.48 0.95 0.043 49. BD ( 1) C 12- H 23 83. BD*( 2) C 9- C 11 1.67 0.51 0.026 49. BD ( 1) C 12- H 23 198. RY ( 1) N 5 1.73 1.40 0.044 49. BD ( 1) C 12- H 23 354. RY ( 1) C 11 1.12 1.54 0.037 50. BD ( 1) C 13- C 14 74. BD*( 1) N 6- C 15 3.03 1.01 0.049 50. BD ( 1) C 13- C 14 82. BD*( 1) C 9- C 11 3.11 1.02 0.050 50. BD ( 1) C 13- C 14 85. BD*( 1) C 11- C 13 0.70 1.08 0.025 50. BD ( 1) C 13- C 14 355. RY ( 2) C 11 1.30 1.72 0.042 50. BD ( 1) C 13- C 14 458. RY ( 1) C 15 0.56 1.59 0.027 50. BD ( 1) C 13- C 14 459. RY ( 2) C 15 0.62 1.71 0.029 51. BD ( 1) C 13- C 15 75. BD*( 1) N 6- H 33 2.27 0.98 0.042 51. BD ( 1) C 13- C 15 84. BD*( 1) C 11- C 12 3.06 1.06 0.051 51. BD ( 1) C 13- C 15 85. BD*( 1) C 11- C 13 1.10 1.14 0.032 51. BD ( 1) C 13- C 15 93. BD*( 1) C 15- H 25 0.71 1.00 0.024 51. BD ( 1) C 13- C 15 224. RY ( 1) N 6 0.97 2.12 0.040 51. BD ( 1) C 13- C 15 355. RY ( 2) C 11 1.56 1.79 0.047 51. BD ( 1) C 13- C 15 356. RY ( 3) C 11 0.77 1.66 0.032 51. BD ( 1) C 13- C 15 357. RY ( 4) C 11 0.53 2.55 0.033 51. BD ( 1) C 13- C 15 432. RY ( 1) C 14 0.55 1.72 0.027 52. BD ( 2) C 13- C 15 73. BD*( 2) N 6- C 7 19.78 0.23 0.060 52. BD ( 2) C 13- C 15 83. BD*( 2) C 9- C 11 15.02 0.29 0.059 52. BD ( 2) C 13- C 15 90. BD*( 1) C 14- H 17 2.97 0.65 0.039 52. BD ( 2) C 13- C 15 91. BD*( 1) C 14- H 24 3.18 0.65 0.041 52. BD ( 2) C 13- C 15 225. RY ( 2) N 6 1.42 1.03 0.034 53. BD ( 1) C 14- H 17 88. BD*( 1) C 13- C 15 1.84 1.01 0.038 53. BD ( 1) C 14- H 17 89. BD*( 2) C 13- C 15 4.42 0.48 0.041 53. BD ( 1) C 14- H 17 408. RY ( 3) C 13 0.68 1.39 0.028 54. BD ( 1) C 14- H 24 88. BD*( 1) C 13- C 15 1.49 1.01 0.035 54. BD ( 1) C 14- H 24 89. BD*( 2) C 13- C 15 4.81 0.48 0.043 54. BD ( 1) C 14- H 24 408. RY ( 3) C 13 0.74 1.39 0.029 55. BD ( 1) C 14- H 31 85. BD*( 1) C 11- C 13 5.08 1.00 0.063 55. BD ( 1) C 14- H 31 407. RY ( 2) C 13 0.81 1.81 0.034 56. BD ( 1) C 15- H 25 72. BD*( 1) N 6- C 7 5.07 0.99 0.063 56. BD ( 1) C 15- H 25 75. BD*( 1) N 6- H 33 0.75 0.88 0.023 56. BD ( 1) C 15- H 25 85. BD*( 1) C 11- C 13 4.06 1.03 0.058 56. BD ( 1) C 15- H 25 224. RY ( 1) N 6 0.92 2.01 0.038 56. BD ( 1) C 15- H 25 406. RY ( 1) C 13 1.44 2.18 0.050 56. BD ( 1) C 15- H 25 407. RY ( 2) C 13 0.66 1.85 0.031 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C12H18N2O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.13847 2. CR ( 1) C 2 1.99999 -10.14671 3. CR ( 1) C 3 1.99999 -10.14429 4. CR ( 1) C 4 1.99999 -10.17040 5. CR ( 1) N 5 1.99999 -14.29534 6. CR ( 1) N 6 1.99999 -14.40024 7. CR ( 1) C 7 1.99999 -10.21966 8. CR ( 1) C 8 1.99999 -10.16269 9. CR ( 1) C 9 1.99999 -10.21904 10. CR ( 1) O 10 2.00000 -19.05159 11. CR ( 1) C 11 1.99999 -10.17284 12. CR ( 1) C 12 1.99999 -10.19442 13. CR ( 1) C 13 1.99999 -10.18964 14. CR ( 1) C 14 1.99999 -10.15980 15. CR ( 1) C 15 1.99999 -10.20259 16. LP ( 1) N 5 1.90854 -0.30841 86(v),68(v),380(v),84(v) 172(v),69(v) 17. LP ( 1) O 10 1.98054 -0.54385 302(v),82(v),77(v) 18. LP ( 2) O 10 1.88566 -0.22679 77(v),82(v),303(v),72(r) 305(v),79(r) 19. LP ( 3) O 10 1.59739 -0.22237 83(v),304(v),73(r),328(g) 20. BD ( 1) C 1- C 2 1.99112 -0.51252 64(v),147(v) 21. BD ( 1) C 1- H 16 1.99041 -0.45338 63(v) 22. BD ( 1) C 1- H 18 1.98934 -0.45306 61(v) 23. BD ( 1) C 1- H 26 1.99038 -0.45290 62(v) 24. BD ( 1) C 2- C 3 1.98399 -0.50770 67(v),59(v),174(v),94(v) 25. BD ( 1) C 2- H 19 1.97970 -0.44596 60(v),65(v) 26. BD ( 1) C 2- H 27 1.97933 -0.44530 66(v),58(v) 27. BD ( 1) C 3- C 4 1.97715 -0.51232 71(v),57(v),70(v),120(v) 199(v) 28. BD ( 1) C 3- H 20 1.97909 -0.44485 62(v),68(v) 29. BD ( 1) C 3- H 28 1.98022 -0.44665 63(v),69(v) 30. BD ( 1) C 4- N 5 1.97772 -0.61203 84(v),381(v),61(v),86(v) 146(v) 31. BD ( 1) C 4- H 21 1.98590 -0.45830 65(v),84(r) 32. BD ( 1) C 4- H 29 1.96644 -0.45188 71(v),66(v),70(v) 33. BD ( 1) N 5- C 12 1.99044 -0.74432 85(v),354(v),173(v),172(v) 84(g),64(v) 34. BD ( 2) N 5- C 12 1.94325 -0.31861 83(v),69(v),64(v),82(v) 85(v) 35. BD ( 1) N 6- C 7 1.98915 -0.77284 93(v),81(v),460(v),74(g) 458(v),459(v) 36. BD ( 2) N 6- C 7 1.88055 -0.37696 89(v),83(v),78(v),80(v) 73(g),458(v),459(v),461(v) 37. BD ( 1) N 6- C 15 1.98748 -0.75427 87(v),76(v),72(g),250(v) 252(v),251(v),253(v),88(g) 38. BD ( 1) N 6- H 33 1.98305 -0.64867 77(v),88(v),250(v),251(v) 459(v),458(v),93(v),462(v) 39. BD ( 1) C 7- C 8 1.98394 -0.57186 74(v),82(v),224(v),306(v) 75(v) 40. BD ( 1) C 7- C 9 1.97771 -0.58989 84(v),75(v),354(v),79(v) 224(v),276(v),329(v),356(v) 41. BD ( 1) C 8- H 22 1.97064 -0.46968 73(v),72(v) 42. BD ( 1) C 8- H 30 1.98724 -0.48079 77(v),252(v),72(v) 43. BD ( 1) C 8- H 32 1.97047 -0.46950 73(v),72(v) 44. BD ( 1) C 9- O 10 1.99300 -0.82556 72(v),85(v),82(g),354(v) 77(g) 45. BD ( 1) C 9- C 11 1.97434 -0.57815 87(v),76(v),406(v),86(v) 71(v),85(g),252(v),329(v) 81(g) 46. BD ( 2) C 9- C 11 1.48438 -0.23783 73(v),89(v),71(v),86(v) 328(v),70(v),83(g),382(v) 47. BD ( 1) C 11- C 12 1.97777 -0.56563 67(v),88(v),77(v),406(v) 198(v),70(g),85(g) 48. BD ( 1) C 11- C 13 1.97366 -0.59799 93(v),81(v),70(v),88(g) 92(v),84(g),82(g),71(v) 381(v),305(v),460(v),432(v) 49. BD ( 1) C 12- H 23 1.98065 -0.48658 82(v),198(v),83(v),354(v) 50. BD ( 1) C 13- C 14 1.98213 -0.55181 82(v),74(v),355(v),85(g) 459(v),458(v) 51. BD ( 1) C 13- C 15 1.97983 -0.61891 84(v),75(v),355(v),85(g) 224(v),356(v),93(g),432(v) 357(v) 52. BD ( 2) C 13- C 15 1.68885 -0.27390 73(v),83(v),91(v),90(v) 225(v) 53. BD ( 1) C 14- H 17 1.97840 -0.46950 89(v),88(v),408(v) 54. BD ( 1) C 14- H 24 1.97587 -0.47044 89(v),88(v),408(v) 55. BD ( 1) C 14- H 31 1.98724 -0.47154 85(v),407(v) 56. BD ( 1) C 15- H 25 1.97919 -0.51022 72(v),85(v),406(v),224(v) 75(v),407(v) ------ non-Lewis ---------------------------------- 57. BD*( 1) C 1- C 2 0.00514 0.36811 58. BD*( 1) C 1- H 16 0.00927 0.38543 59. BD*( 1) C 1- H 18 0.00579 0.38941 60. BD*( 1) C 1- H 26 0.00923 0.38653 61. BD*( 1) C 2- C 3 0.01204 0.37036 62. BD*( 1) C 2- H 19 0.01753 0.37507 63. BD*( 1) C 2- H 27 0.01736 0.37708 64. BD*( 1) C 3- C 4 0.01625 0.36591 65. BD*( 1) C 3- H 20 0.01720 0.38209 66. BD*( 1) C 3- H 28 0.01777 0.37574 67. BD*( 1) C 4- N 5 0.01664 0.37423 68. BD*( 1) C 4- H 21 0.03504 0.35702 69. BD*( 1) C 4- H 29 0.02290 0.36809 70. BD*( 1) N 5- C 12 0.00885 0.62921 71. BD*( 2) N 5- C 12 0.09331 0.03835 72. BD*( 1) N 6- C 7 0.02776 0.47871 73. BD*( 2) N 6- C 7 0.51884 -0.04336 74. BD*( 1) N 6- C 15 0.01785 0.45722 75. BD*( 1) N 6- H 33 0.01855 0.36571 76. BD*( 1) C 7- C 8 0.01132 0.38358 77. BD*( 1) C 7- C 9 0.06672 0.44599 78. BD*( 1) C 8- H 22 0.01011 0.37511 79. BD*( 1) C 8- H 30 0.00509 0.37180 80. BD*( 1) C 8- H 32 0.01018 0.37476 81. BD*( 1) C 9- O 10 0.00797 0.56210 82. BD*( 1) C 9- C 11 0.06641 0.46682 83. BD*( 2) C 9- C 11 0.45868 0.01886 84. BD*( 1) C 11- C 12 0.03157 0.44072 85. BD*( 1) C 11- C 13 0.02585 0.52422 86. BD*( 1) C 12- H 23 0.05392 0.37296 87. BD*( 1) C 13- C 14 0.01344 0.38199 88. BD*( 1) C 13- C 15 0.01766 0.53690 89. BD*( 2) C 13- C 15 0.36886 0.01300 90. BD*( 1) C 14- H 17 0.00921 0.37627 91. BD*( 1) C 14- H 24 0.00992 0.37326 92. BD*( 1) C 14- H 31 0.00546 0.38252 93. BD*( 1) C 15- H 25 0.01263 0.37750 94. RY ( 1) C 1 0.00105 1.29136 95. RY ( 2) C 1 0.00062 1.41534 96. RY ( 3) C 1 0.00014 1.80938 97. RY ( 4) C 1 0.00010 1.40822 98. RY ( 5) C 1 0.00007 1.61772 99. RY ( 6) C 1 0.00003 2.08542 100. RY ( 7) C 1 0.00001 1.89799 101. RY ( 8) C 1 0.00001 1.57644 102. RY ( 9) C 1 0.00000 1.96782 103. RY (10) C 1 0.00000 2.77396 104. RY (11) C 1 0.00000 10.90777 105. RY (12) C 1 0.00000 11.28756 106. RY (13) C 1 0.00000 3.52987 107. RY (14) C 1 0.00000 2.59985 108. RY (15) C 1 0.00000 3.50746 109. RY (16) C 1 0.00000 3.91035 110. RY (17) C 1 0.00000 2.21476 111. RY (18) C 1 0.00000 3.75189 112. RY (19) C 1 0.00000 3.05198 113. RY (20) C 1 0.00000 2.93692 114. RY (21) C 1 0.00000 3.42543 115. RY (22) C 1 0.00000 3.24743 116. RY (23) C 1 0.00000 3.37761 117. RY (24) C 1 0.00000 2.81954 118. RY (25) C 1 0.00000 4.05919 119. RY (26) C 1 0.00000 2.61756 120. RY ( 1) C 2 0.00165 1.52426 121. RY ( 2) C 2 0.00142 1.31349 122. RY ( 3) C 2 0.00059 1.31210 123. RY ( 4) C 2 0.00031 3.07396 124. RY ( 5) C 2 0.00016 3.42508 125. RY ( 6) C 2 0.00010 2.84640 126. RY ( 7) C 2 0.00006 2.42452 127. RY ( 8) C 2 0.00004 2.15108 128. RY ( 9) C 2 0.00002 2.36819 129. RY (10) C 2 0.00001 2.34689 130. RY (11) C 2 0.00000 2.08009 131. RY (12) C 2 0.00000 5.64039 132. RY (13) C 2 0.00000 2.18074 133. RY (14) C 2 0.00000 3.64079 134. RY (15) C 2 0.00000 3.40124 135. RY (16) C 2 0.00000 3.90105 136. RY (17) C 2 0.00000 3.22586 137. RY (18) C 2 0.00000 2.68212 138. RY (19) C 2 0.00000 3.15873 139. RY (20) C 2 0.00000 14.17169 140. RY (21) C 2 0.00000 3.93854 141. RY (22) C 2 0.00000 3.51407 142. RY (23) C 2 0.00000 2.19805 143. RY (24) C 2 0.00000 2.87025 144. RY (25) C 2 0.00000 2.78062 145. RY (26) C 2 0.00000 3.45684 146. RY ( 1) C 3 0.00260 0.96903 147. RY ( 2) C 3 0.00207 1.23682 148. RY ( 3) C 3 0.00125 1.34312 149. RY ( 4) C 3 0.00029 3.20228 150. RY ( 5) C 3 0.00026 3.03517 151. RY ( 6) C 3 0.00017 1.97190 152. RY ( 7) C 3 0.00014 2.35304 153. RY ( 8) C 3 0.00007 2.41861 154. RY ( 9) C 3 0.00004 2.22073 155. RY (10) C 3 0.00002 2.72661 156. RY (11) C 3 0.00001 2.88406 157. RY (12) C 3 0.00001 2.21297 158. RY (13) C 3 0.00000 2.51124 159. RY (14) C 3 0.00000 2.27103 160. RY (15) C 3 0.00000 6.52021 161. RY (16) C 3 0.00000 9.97377 162. RY (17) C 3 0.00000 2.38044 163. RY (18) C 3 0.00000 7.59580 164. RY (19) C 3 0.00000 3.71760 165. RY (20) C 3 0.00000 3.59640 166. RY (21) C 3 0.00000 4.38664 167. RY (22) C 3 0.00000 3.40766 168. RY (23) C 3 0.00000 3.50124 169. RY (24) C 3 0.00000 3.47126 170. RY (25) C 3 0.00000 3.28906 171. RY (26) C 3 0.00000 3.74947 172. RY ( 1) C 4 0.00429 1.50783 173. RY ( 2) C 4 0.00215 1.26000 174. RY ( 3) C 4 0.00159 1.43589 175. RY ( 4) C 4 0.00051 1.72804 176. RY ( 5) C 4 0.00036 2.56589 177. RY ( 6) C 4 0.00016 2.97002 178. RY ( 7) C 4 0.00013 2.82765 179. RY ( 8) C 4 0.00006 2.52828 180. RY ( 9) C 4 0.00005 2.19216 181. RY (10) C 4 0.00002 1.87695 182. RY (11) C 4 0.00002 3.27711 183. RY (12) C 4 0.00001 2.90344 184. RY (13) C 4 0.00001 2.39078 185. RY (14) C 4 0.00001 2.77415 186. RY (15) C 4 0.00000 3.07964 187. RY (16) C 4 0.00000 2.30196 188. RY (17) C 4 0.00000 3.69717 189. RY (18) C 4 0.00000 3.92823 190. RY (19) C 4 0.00000 8.62775 191. RY (20) C 4 0.00000 3.76171 192. RY (21) C 4 0.00000 4.48144 193. RY (22) C 4 0.00000 8.50754 194. RY (23) C 4 0.00000 3.78424 195. RY (24) C 4 0.00000 3.78944 196. RY (25) C 4 0.00000 3.91608 197. RY (26) C 4 0.00000 4.91217 198. RY ( 1) N 5 0.00475 0.91723 199. RY ( 2) N 5 0.00201 0.91407 200. RY ( 3) N 5 0.00135 1.00237 201. RY ( 4) N 5 0.00038 2.32893 202. RY ( 5) N 5 0.00019 2.48398 203. RY ( 6) N 5 0.00017 2.81026 204. RY ( 7) N 5 0.00011 2.58550 205. RY ( 8) N 5 0.00008 2.00161 206. RY ( 9) N 5 0.00004 3.19904 207. RY (10) N 5 0.00003 3.81079 208. RY (11) N 5 0.00001 3.66860 209. RY (12) N 5 0.00001 3.58062 210. RY (13) N 5 0.00001 3.65843 211. RY (14) N 5 0.00000 3.39687 212. RY (15) N 5 0.00000 4.13926 213. RY (16) N 5 0.00000 17.72950 214. RY (17) N 5 0.00000 4.78465 215. RY (18) N 5 0.00000 4.29268 216. RY (19) N 5 0.00000 4.17754 217. RY (20) N 5 0.00000 8.33885 218. RY (21) N 5 0.00000 4.86883 219. RY (22) N 5 0.00000 8.13568 220. RY (23) N 5 0.00000 5.70923 221. RY (24) N 5 0.00000 3.78834 222. RY (25) N 5 0.00000 4.20629 223. RY (26) N 5 0.00000 6.21547 224. RY ( 1) N 6 0.00417 1.49612 225. RY ( 2) N 6 0.00121 0.75338 226. RY ( 3) N 6 0.00103 2.14182 227. RY ( 4) N 6 0.00099 1.63795 228. RY ( 5) N 6 0.00034 1.64221 229. RY ( 6) N 6 0.00020 2.91489 230. RY ( 7) N 6 0.00013 1.38166 231. RY ( 8) N 6 0.00007 4.50433 232. RY ( 9) N 6 0.00005 3.30502 233. RY (10) N 6 0.00003 2.67760 234. RY (11) N 6 0.00002 3.19698 235. RY (12) N 6 0.00001 4.61585 236. RY (13) N 6 0.00001 4.01876 237. RY (14) N 6 0.00001 3.10467 238. RY (15) N 6 0.00000 4.72592 239. RY (16) N 6 0.00000 4.42932 240. RY (17) N 6 0.00000 4.36112 241. RY (18) N 6 0.00000 4.32863 242. RY (19) N 6 0.00000 4.41538 243. RY (20) N 6 0.00000 4.50320 244. RY (21) N 6 0.00000 11.58192 245. RY (22) N 6 0.00000 3.57702 246. RY (23) N 6 0.00000 4.54636 247. RY (24) N 6 0.00000 11.46515 248. RY (25) N 6 0.00000 6.30394 249. RY (26) N 6 0.00000 9.39831 250. RY ( 1) C 7 0.00392 1.41238 251. RY ( 2) C 7 0.00346 1.17243 252. RY ( 3) C 7 0.00303 1.27714 253. RY ( 4) C 7 0.00125 1.61105 254. RY ( 5) C 7 0.00075 2.71789 255. RY ( 6) C 7 0.00044 2.76760 256. RY ( 7) C 7 0.00035 1.46866 257. RY ( 8) C 7 0.00025 2.92202 258. RY ( 9) C 7 0.00019 2.87903 259. RY (10) C 7 0.00015 3.21648 260. RY (11) C 7 0.00009 2.36442 261. RY (12) C 7 0.00004 3.06225 262. RY (13) C 7 0.00004 3.60668 263. RY (14) C 7 0.00001 3.85657 264. RY (15) C 7 0.00001 2.45568 265. RY (16) C 7 0.00001 2.89286 266. RY (17) C 7 0.00000 3.43964 267. RY (18) C 7 0.00000 2.43738 268. RY (19) C 7 0.00000 3.87871 269. RY (20) C 7 0.00000 3.84750 270. RY (21) C 7 0.00000 16.25192 271. RY (22) C 7 0.00000 2.95846 272. RY (23) C 7 0.00000 3.35020 273. RY (24) C 7 0.00000 3.52090 274. RY (25) C 7 0.00000 3.54384 275. RY (26) C 7 0.00000 5.50144 276. RY ( 1) C 8 0.00238 1.03031 277. RY ( 2) C 8 0.00095 1.33202 278. RY ( 3) C 8 0.00081 1.38220 279. RY ( 4) C 8 0.00019 2.03117 280. RY ( 5) C 8 0.00012 1.78397 281. RY ( 6) C 8 0.00011 1.48835 282. RY ( 7) C 8 0.00007 1.54070 283. RY ( 8) C 8 0.00006 2.20104 284. RY ( 9) C 8 0.00003 1.95046 285. RY (10) C 8 0.00002 2.42947 286. RY (11) C 8 0.00001 2.10090 287. RY (12) C 8 0.00001 3.07860 288. RY (13) C 8 0.00000 1.66595 289. RY (14) C 8 0.00000 2.48429 290. RY (15) C 8 0.00000 5.22126 291. RY (16) C 8 0.00000 5.95040 292. RY (17) C 8 0.00000 4.16656 293. RY (18) C 8 0.00000 3.10102 294. RY (19) C 8 0.00000 2.31662 295. RY (20) C 8 0.00000 5.53812 296. RY (21) C 8 0.00000 3.90901 297. RY (22) C 8 0.00000 3.79103 298. RY (23) C 8 0.00000 10.30543 299. RY (24) C 8 0.00000 6.12008 300. RY (25) C 8 0.00000 3.34708 301. RY (26) C 8 0.00000 3.31421 302. RY ( 1) C 9 0.01126 1.31566 303. RY ( 2) C 9 0.00366 2.23365 304. RY ( 3) C 9 0.00326 2.00646 305. RY ( 4) C 9 0.00154 2.19405 306. RY ( 5) C 9 0.00100 2.53932 307. RY ( 6) C 9 0.00033 1.22610 308. RY ( 7) C 9 0.00028 1.99619 309. RY ( 8) C 9 0.00020 1.84803 310. RY ( 9) C 9 0.00019 2.72678 311. RY (10) C 9 0.00014 2.87248 312. RY (11) C 9 0.00009 2.70973 313. RY (12) C 9 0.00007 2.56156 314. RY (13) C 9 0.00006 2.54350 315. RY (14) C 9 0.00003 2.47988 316. RY (15) C 9 0.00002 3.00477 317. RY (16) C 9 0.00001 3.35363 318. RY (17) C 9 0.00001 3.34243 319. RY (18) C 9 0.00000 2.01359 320. RY (19) C 9 0.00000 2.97689 321. RY (20) C 9 0.00000 2.66764 322. RY (21) C 9 0.00000 8.28706 323. RY (22) C 9 0.00000 4.32514 324. RY (23) C 9 0.00000 3.25861 325. RY (24) C 9 0.00000 5.20989 326. RY (25) C 9 0.00000 6.86800 327. RY (26) C 9 0.00000 9.46208 328. RY ( 1) O 10 0.00251 0.72453 329. RY ( 2) O 10 0.00148 1.12259 330. RY ( 3) O 10 0.00024 1.60404 331. RY ( 4) O 10 0.00007 2.42975 332. RY ( 5) O 10 0.00006 2.48730 333. RY ( 6) O 10 0.00004 1.61532 334. RY ( 7) O 10 0.00002 2.34850 335. RY ( 8) O 10 0.00002 3.69341 336. RY ( 9) O 10 0.00001 4.05813 337. RY (10) O 10 0.00000 3.04633 338. RY (11) O 10 0.00000 3.45464 339. RY (12) O 10 0.00000 25.63309 340. RY (13) O 10 0.00000 6.67960 341. RY (14) O 10 0.00000 5.26329 342. RY (15) O 10 0.00000 4.88663 343. RY (16) O 10 0.00000 3.57063 344. RY (17) O 10 0.00000 8.83608 345. RY (18) O 10 0.00000 6.19781 346. RY (19) O 10 0.00000 7.44987 347. RY (20) O 10 0.00000 6.24802 348. RY (21) O 10 0.00000 6.19009 349. RY (22) O 10 0.00000 5.84276 350. RY (23) O 10 0.00000 9.15028 351. RY (24) O 10 0.00000 6.14269 352. RY (25) O 10 0.00000 8.37549 353. RY (26) O 10 0.00000 5.99449 354. RY ( 1) C 11 0.00602 1.05680 355. RY ( 2) C 11 0.00357 1.16748 356. RY ( 3) C 11 0.00291 1.03831 357. RY ( 4) C 11 0.00069 1.93281 358. RY ( 5) C 11 0.00054 2.44513 359. RY ( 6) C 11 0.00042 2.27072 360. RY ( 7) C 11 0.00030 2.90089 361. RY ( 8) C 11 0.00027 2.97608 362. RY ( 9) C 11 0.00024 3.28474 363. RY (10) C 11 0.00014 2.03855 364. RY (11) C 11 0.00012 2.49467 365. RY (12) C 11 0.00009 2.92552 366. RY (13) C 11 0.00007 2.86420 367. RY (14) C 11 0.00004 3.38677 368. RY (15) C 11 0.00004 2.82802 369. RY (16) C 11 0.00002 3.52938 370. RY (17) C 11 0.00001 3.64606 371. RY (18) C 11 0.00001 3.09370 372. RY (19) C 11 0.00001 2.95042 373. RY (20) C 11 0.00000 2.94349 374. RY (21) C 11 0.00000 4.70593 375. RY (22) C 11 0.00000 6.99449 376. RY (23) C 11 0.00000 3.49826 377. RY (24) C 11 0.00000 3.36740 378. RY (25) C 11 0.00000 5.42057 379. RY (26) C 11 0.00000 13.33792 380. RY ( 1) C 12 0.00593 1.42165 381. RY ( 2) C 12 0.00323 1.28794 382. RY ( 3) C 12 0.00162 0.98708 383. RY ( 4) C 12 0.00107 1.37554 384. RY ( 5) C 12 0.00044 2.67079 385. RY ( 6) C 12 0.00029 2.13175 386. RY ( 7) C 12 0.00020 1.60957 387. RY ( 8) C 12 0.00015 2.04808 388. RY ( 9) C 12 0.00010 2.60790 389. RY (10) C 12 0.00006 2.73624 390. RY (11) C 12 0.00005 2.04520 391. RY (12) C 12 0.00005 3.10277 392. RY (13) C 12 0.00002 3.25106 393. RY (14) C 12 0.00001 2.60358 394. RY (15) C 12 0.00001 2.17552 395. RY (16) C 12 0.00001 3.74547 396. RY (17) C 12 0.00000 2.65891 397. RY (18) C 12 0.00000 3.32649 398. RY (19) C 12 0.00000 3.43628 399. RY (20) C 12 0.00000 15.15452 400. RY (21) C 12 0.00000 4.16429 401. RY (22) C 12 0.00000 3.48152 402. RY (23) C 12 0.00000 3.56938 403. RY (24) C 12 0.00000 4.16870 404. RY (25) C 12 0.00000 3.89047 405. RY (26) C 12 0.00000 5.53807 406. RY ( 1) C 13 0.00361 1.66615 407. RY ( 2) C 13 0.00226 1.34001 408. RY ( 3) C 13 0.00163 0.92219 409. RY ( 4) C 13 0.00062 2.68955 410. RY ( 5) C 13 0.00056 2.42231 411. RY ( 6) C 13 0.00039 3.37803 412. RY ( 7) C 13 0.00022 2.05028 413. RY ( 8) C 13 0.00018 2.69252 414. RY ( 9) C 13 0.00011 2.52243 415. RY (10) C 13 0.00007 2.78145 416. RY (11) C 13 0.00005 3.38286 417. RY (12) C 13 0.00004 2.75438 418. RY (13) C 13 0.00004 3.06672 419. RY (14) C 13 0.00003 2.64092 420. RY (15) C 13 0.00001 3.36537 421. RY (16) C 13 0.00001 3.68821 422. RY (17) C 13 0.00001 3.09788 423. RY (18) C 13 0.00000 2.06059 424. RY (19) C 13 0.00000 2.98942 425. RY (20) C 13 0.00000 3.17520 426. RY (21) C 13 0.00000 13.08148 427. RY (22) C 13 0.00000 3.34280 428. RY (23) C 13 0.00000 4.36159 429. RY (24) C 13 0.00000 3.20189 430. RY (25) C 13 0.00000 3.36305 431. RY (26) C 13 0.00000 7.80302 432. RY ( 1) C 14 0.00152 1.10389 433. RY ( 2) C 14 0.00102 0.80192 434. RY ( 3) C 14 0.00044 1.78068 435. RY ( 4) C 14 0.00022 1.83844 436. RY ( 5) C 14 0.00015 1.84627 437. RY ( 6) C 14 0.00010 1.62722 438. RY ( 7) C 14 0.00004 1.56251 439. RY ( 8) C 14 0.00004 2.71614 440. RY ( 9) C 14 0.00002 1.93729 441. RY (10) C 14 0.00001 2.11044 442. RY (11) C 14 0.00000 3.06460 443. RY (12) C 14 0.00000 1.96372 444. RY (13) C 14 0.00000 2.02974 445. RY (14) C 14 0.00000 3.61474 446. RY (15) C 14 0.00000 15.43803 447. RY (16) C 14 0.00000 3.34442 448. RY (17) C 14 0.00000 2.61904 449. RY (18) C 14 0.00000 1.98030 450. RY (19) C 14 0.00000 2.77732 451. RY (20) C 14 0.00000 3.66268 452. RY (21) C 14 0.00000 3.73581 453. RY (22) C 14 0.00000 5.67273 454. RY (23) C 14 0.00000 6.05943 455. RY (24) C 14 0.00000 3.94516 456. RY (25) C 14 0.00000 3.34416 457. RY (26) C 14 0.00000 3.78307 458. RY ( 1) C 15 0.00380 1.03980 459. RY ( 2) C 15 0.00368 1.15343 460. RY ( 3) C 15 0.00206 1.26017 461. RY ( 4) C 15 0.00070 2.47705 462. RY ( 5) C 15 0.00063 2.03751 463. RY ( 6) C 15 0.00020 3.05630 464. RY ( 7) C 15 0.00014 2.67319 465. RY ( 8) C 15 0.00011 2.60715 466. RY ( 9) C 15 0.00008 1.72067 467. RY (10) C 15 0.00007 2.61058 468. RY (11) C 15 0.00002 2.11613 469. RY (12) C 15 0.00001 2.36964 470. RY (13) C 15 0.00001 2.52266 471. RY (14) C 15 0.00001 3.55104 472. RY (15) C 15 0.00001 2.40786 473. RY (16) C 15 0.00000 2.91282 474. RY (17) C 15 0.00000 2.77484 475. RY (18) C 15 0.00000 3.22368 476. RY (19) C 15 0.00000 18.28909 477. RY (20) C 15 0.00000 3.86362 478. RY (21) C 15 0.00000 4.02153 479. RY (22) C 15 0.00000 3.37734 480. RY (23) C 15 0.00000 3.12190 481. RY (24) C 15 0.00000 4.18300 482. RY (25) C 15 0.00000 2.87086 483. RY (26) C 15 0.00000 3.29458 484. RY ( 1) H 16 0.00069 0.84335 485. RY ( 2) H 16 0.00010 2.91657 486. RY ( 3) H 16 0.00009 3.80880 487. RY ( 4) H 16 0.00008 2.48276 488. RY ( 5) H 16 0.00002 2.71159 489. RY ( 6) H 16 0.00001 2.70114 490. RY ( 7) H 16 0.00000 3.68387 491. RY ( 8) H 16 0.00000 2.45927 492. RY ( 9) H 16 0.00000 4.50884 493. RY (10) H 16 0.00000 2.96183 494. RY (11) H 16 0.00000 3.73284 495. RY (12) H 16 0.00000 4.17320 496. RY (13) H 16 0.00000 4.06674 497. RY ( 1) H 17 0.00059 0.79504 498. RY ( 2) H 17 0.00013 3.23336 499. RY ( 3) H 17 0.00012 3.84347 500. RY ( 4) H 17 0.00007 2.31815 501. RY ( 5) H 17 0.00003 2.12262 502. RY ( 6) H 17 0.00002 2.09337 503. RY ( 7) H 17 0.00000 3.58781 504. RY ( 8) H 17 0.00000 3.58433 505. RY ( 9) H 17 0.00000 4.55020 506. RY (10) H 17 0.00000 3.86316 507. RY (11) H 17 0.00000 3.84672 508. RY (12) H 17 0.00000 3.65254 509. RY (13) H 17 0.00000 4.09561 510. RY ( 1) H 18 0.00035 0.85199 511. RY ( 2) H 18 0.00011 3.68376 512. RY ( 3) H 18 0.00010 3.89083 513. RY ( 4) H 18 0.00002 1.79941 514. RY ( 5) H 18 0.00002 2.92308 515. RY ( 6) H 18 0.00000 3.02750 516. RY ( 7) H 18 0.00000 1.76708 517. RY ( 8) H 18 0.00000 3.04360 518. RY ( 9) H 18 0.00000 3.71624 519. RY (10) H 18 0.00000 4.05426 520. RY (11) H 18 0.00000 4.26652 521. RY (12) H 18 0.00000 3.63494 522. RY (13) H 18 0.00000 4.47304 523. RY ( 1) H 19 0.00103 0.84361 524. RY ( 2) H 19 0.00015 1.95915 525. RY ( 3) H 19 0.00011 3.74758 526. RY ( 4) H 19 0.00006 3.68973 527. RY ( 5) H 19 0.00002 3.45638 528. RY ( 6) H 19 0.00001 3.55121 529. RY ( 7) H 19 0.00001 3.37943 530. RY ( 8) H 19 0.00001 2.15444 531. RY ( 9) H 19 0.00000 3.25027 532. RY (10) H 19 0.00000 3.80234 533. RY (11) H 19 0.00000 3.17182 534. RY (12) H 19 0.00000 4.28586 535. RY (13) H 19 0.00000 4.26910 536. RY ( 1) H 20 0.00114 0.85696 537. RY ( 2) H 20 0.00013 2.51573 538. RY ( 3) H 20 0.00011 3.71557 539. RY ( 4) H 20 0.00006 3.50024 540. RY ( 5) H 20 0.00002 2.76450 541. RY ( 6) H 20 0.00001 3.53500 542. RY ( 7) H 20 0.00001 3.41783 543. RY ( 8) H 20 0.00001 2.90736 544. RY ( 9) H 20 0.00000 3.29987 545. RY (10) H 20 0.00000 3.37416 546. RY (11) H 20 0.00000 3.31232 547. RY (12) H 20 0.00000 4.32106 548. RY (13) H 20 0.00000 4.28080 549. RY ( 1) H 21 0.00258 0.68792 550. RY ( 2) H 21 0.00019 1.83303 551. RY ( 3) H 21 0.00009 3.82407 552. RY ( 4) H 21 0.00007 2.66820 553. RY ( 5) H 21 0.00005 3.95236 554. RY ( 6) H 21 0.00002 2.34592 555. RY ( 7) H 21 0.00001 3.74977 556. RY ( 8) H 21 0.00001 3.42793 557. RY ( 9) H 21 0.00000 3.84240 558. RY (10) H 21 0.00000 3.08589 559. RY (11) H 21 0.00000 3.79769 560. RY (12) H 21 0.00000 4.45230 561. RY (13) H 21 0.00000 4.24395 562. RY ( 1) H 22 0.00087 0.72350 563. RY ( 2) H 22 0.00014 3.55659 564. RY ( 3) H 22 0.00011 3.83789 565. RY ( 4) H 22 0.00006 1.77946 566. RY ( 5) H 22 0.00003 1.92379 567. RY ( 6) H 22 0.00002 2.39351 568. RY ( 7) H 22 0.00000 4.12202 569. RY ( 8) H 22 0.00000 2.87750 570. RY ( 9) H 22 0.00000 3.64234 571. RY (10) H 22 0.00000 3.72999 572. RY (11) H 22 0.00000 4.37830 573. RY (12) H 22 0.00000 4.22543 574. RY (13) H 22 0.00000 4.05238 575. RY ( 1) H 23 0.00381 0.65549 576. RY ( 2) H 23 0.00023 1.74869 577. RY ( 3) H 23 0.00014 1.98175 578. RY ( 4) H 23 0.00012 2.69570 579. RY ( 5) H 23 0.00007 4.14371 580. RY ( 6) H 23 0.00002 3.45388 581. RY ( 7) H 23 0.00001 4.61267 582. RY ( 8) H 23 0.00000 2.38856 583. RY ( 9) H 23 0.00000 4.22617 584. RY (10) H 23 0.00000 3.52464 585. RY (11) H 23 0.00000 4.29959 586. RY (12) H 23 0.00000 4.31010 587. RY (13) H 23 0.00000 4.04944 588. RY ( 1) H 24 0.00064 0.92115 589. RY ( 2) H 24 0.00012 3.21033 590. RY ( 3) H 24 0.00010 3.69921 591. RY ( 4) H 24 0.00008 2.65123 592. RY ( 5) H 24 0.00003 1.69899 593. RY ( 6) H 24 0.00002 2.39023 594. RY ( 7) H 24 0.00001 2.99154 595. RY ( 8) H 24 0.00000 3.61179 596. RY ( 9) H 24 0.00000 4.53388 597. RY (10) H 24 0.00000 3.64287 598. RY (11) H 24 0.00000 4.05222 599. RY (12) H 24 0.00000 4.01983 600. RY (13) H 24 0.00000 4.08140 601. RY ( 1) H 25 0.00047 0.67637 602. RY ( 2) H 25 0.00033 1.45403 603. RY ( 3) H 25 0.00015 2.99300 604. RY ( 4) H 25 0.00009 1.82385 605. RY ( 5) H 25 0.00005 3.83471 606. RY ( 6) H 25 0.00002 3.63703 607. RY ( 7) H 25 0.00001 4.20565 608. RY ( 8) H 25 0.00001 2.89931 609. RY ( 9) H 25 0.00000 3.55024 610. RY (10) H 25 0.00000 4.07649 611. RY (11) H 25 0.00000 4.22497 612. RY (12) H 25 0.00000 4.04676 613. RY (13) H 25 0.00000 4.22637 614. RY ( 1) H 26 0.00068 0.85269 615. RY ( 2) H 26 0.00011 3.09841 616. RY ( 3) H 26 0.00009 3.85084 617. RY ( 4) H 26 0.00008 2.31604 618. RY ( 5) H 26 0.00002 2.57309 619. RY ( 6) H 26 0.00001 2.84675 620. RY ( 7) H 26 0.00000 2.17989 621. RY ( 8) H 26 0.00000 3.67824 622. RY ( 9) H 26 0.00000 2.99761 623. RY (10) H 26 0.00000 4.30822 624. RY (11) H 26 0.00000 4.55573 625. RY (12) H 26 0.00000 4.15295 626. RY (13) H 26 0.00000 3.68659 627. RY ( 1) H 27 0.00109 0.82304 628. RY ( 2) H 27 0.00014 1.93524 629. RY ( 3) H 27 0.00010 3.63356 630. RY ( 4) H 27 0.00006 3.76978 631. RY ( 5) H 27 0.00002 3.43508 632. RY ( 6) H 27 0.00001 3.59517 633. RY ( 7) H 27 0.00001 3.55695 634. RY ( 8) H 27 0.00000 2.11036 635. RY ( 9) H 27 0.00000 3.48081 636. RY (10) H 27 0.00000 3.31949 637. RY (11) H 27 0.00000 3.26573 638. RY (12) H 27 0.00000 4.25500 639. RY (13) H 27 0.00000 4.38288 640. RY ( 1) H 28 0.00123 0.74204 641. RY ( 2) H 28 0.00014 2.29395 642. RY ( 3) H 28 0.00010 3.67006 643. RY ( 4) H 28 0.00005 3.70290 644. RY ( 5) H 28 0.00003 2.81541 645. RY ( 6) H 28 0.00002 3.28464 646. RY ( 7) H 28 0.00001 2.37753 647. RY ( 8) H 28 0.00001 4.07202 648. RY ( 9) H 28 0.00000 3.50250 649. RY (10) H 28 0.00000 3.71324 650. RY (11) H 28 0.00000 3.36460 651. RY (12) H 28 0.00000 3.94088 652. RY (13) H 28 0.00000 4.32815 653. RY ( 1) H 29 0.00123 0.87808 654. RY ( 2) H 29 0.00018 1.95325 655. RY ( 3) H 29 0.00009 3.31117 656. RY ( 4) H 29 0.00005 3.95296 657. RY ( 5) H 29 0.00003 2.89838 658. RY ( 6) H 29 0.00002 3.47974 659. RY ( 7) H 29 0.00001 2.61325 660. RY ( 8) H 29 0.00001 3.39756 661. RY ( 9) H 29 0.00000 3.75483 662. RY (10) H 29 0.00000 3.78565 663. RY (11) H 29 0.00000 3.31044 664. RY (12) H 29 0.00000 4.15349 665. RY (13) H 29 0.00000 4.29412 666. RY ( 1) H 30 0.00040 0.85177 667. RY ( 2) H 30 0.00012 3.63320 668. RY ( 3) H 30 0.00011 3.77224 669. RY ( 4) H 30 0.00008 1.98979 670. RY ( 5) H 30 0.00003 2.37247 671. RY ( 6) H 30 0.00001 2.54645 672. RY ( 7) H 30 0.00000 4.30124 673. RY ( 8) H 30 0.00000 2.02602 674. RY ( 9) H 30 0.00000 2.97374 675. RY (10) H 30 0.00000 3.82696 676. RY (11) H 30 0.00000 4.27360 677. RY (12) H 30 0.00000 4.35386 678. RY (13) H 30 0.00000 4.43504 679. RY ( 1) H 31 0.00040 0.96892 680. RY ( 2) H 31 0.00011 3.83610 681. RY ( 3) H 31 0.00009 3.82763 682. RY ( 4) H 31 0.00006 1.64987 683. RY ( 5) H 31 0.00004 2.19504 684. RY ( 6) H 31 0.00001 2.34290 685. RY ( 7) H 31 0.00000 2.48233 686. RY ( 8) H 31 0.00000 3.20706 687. RY ( 9) H 31 0.00000 4.25801 688. RY (10) H 31 0.00000 4.55065 689. RY (11) H 31 0.00000 4.37997 690. RY (12) H 31 0.00000 4.03379 691. RY (13) H 31 0.00000 3.77964 692. RY ( 1) H 32 0.00089 0.69478 693. RY ( 2) H 32 0.00014 3.58762 694. RY ( 3) H 32 0.00011 3.73794 695. RY ( 4) H 32 0.00007 1.70016 696. RY ( 5) H 32 0.00003 1.96970 697. RY ( 6) H 32 0.00002 2.47571 698. RY ( 7) H 32 0.00000 3.53719 699. RY ( 8) H 32 0.00000 3.20745 700. RY ( 9) H 32 0.00000 3.94911 701. RY (10) H 32 0.00000 4.15330 702. RY (11) H 32 0.00000 4.07040 703. RY (12) H 32 0.00000 3.68361 704. RY (13) H 32 0.00000 4.48173 705. RY ( 1) H 33 0.00079 1.03353 706. RY ( 2) H 33 0.00039 1.91880 707. RY ( 3) H 33 0.00036 2.68652 708. RY ( 4) H 33 0.00017 1.82741 709. RY ( 5) H 33 0.00008 3.19844 710. RY ( 6) H 33 0.00004 3.15824 711. RY ( 7) H 33 0.00001 3.61398 712. RY ( 8) H 33 0.00001 3.59815 713. RY ( 9) H 33 0.00000 3.51518 714. RY (10) H 33 0.00000 3.99670 715. RY (11) H 33 0.00000 4.50385 716. RY (12) H 33 0.00000 5.10409 717. RY (13) H 33 0.00000 4.54681 ------------------------------- Total Lewis 109.76200 ( 98.0018%) Valence non-Lewis 2.07232 ( 1.8503%) Rydberg non-Lewis 0.16568 ( 0.1479%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 1 10 3 END BOND S 1 2 S 1 16 S 1 18 S 1 26 S 2 3 S 2 19 S 2 27 S 3 4 S 3 20 S 3 28 S 4 5 S 4 21 S 4 29 D 5 12 D 6 7 S 6 15 S 6 33 S 7 8 S 7 9 S 8 22 S 8 30 S 8 32 S 9 10 D 9 11 S 11 12 S 11 13 S 12 23 S 13 14 D 13 15 S 14 17 S 14 24 S 14 31 S 15 25 END $END Maximum scratch memory used by NBO was 4353341 words Maximum scratch memory used by GENNBO was 775860 words