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0.48277 0.48590 0.49315 0.49889 0.49993 0.50335 0.50965 0.50988 0.51331 0.51804 0.51857 0.52906 0.53187 0.54008 0.54154 0.54462 0.55365 0.56091 0.56385 0.56478 0.57347 0.58252 0.58636 0.59278 0.60243 0.60320 0.60801 0.60801 0.61397 0.61624 0.62304 0.62970 0.66965 0.67658 0.67681 0.68556 0.69240 0.70581 0.70586 0.70777 0.74233 0.78607 0.81466 0.83723 0.84807 0.85085 0.86455 0.86830 0.89262 0.89983 0.90649 0.91450 0.91838 0.91981 0.92115 0.92437 0.92779 0.93682 0.94180 0.94521 0.94901 0.95151 0.96509 0.96793 0.97291 0.97927 0.98019 0.98440 0.98926 0.99747 1.00319 1.00474 1.01619 1.02454 1.02717 1.03652 1.03801 1.04428 1.04441 1.04647 1.05870 1.06032 1.06978 1.07170 1.07282 1.07462 1.07943 1.07997 1.08232 1.08502 1.08771 1.09194 1.09534 1.11055 1.11247 1.11777 1.12092 1.13486 1.13997 1.14395 1.15013 1.15793 1.15931 1.16422 1.16896 1.17007 1.17358 1.17532 1.19211 1.19456 1.20829 1.21180 1.21728 1.23342 1.23834 1.24316 1.25412 1.25967 1.26105 1.26355 1.26984 1.26992 1.27945 1.28191 1.28432 1.28518 1.28814 1.29308 1.29474 1.29850 1.30286 1.30977 1.31296 1.31709 1.32420 1.32811 1.33538 1.33561 1.34335 1.34552 1.34637 1.35547 1.36035 1.36760 1.37203 1.38211 1.38624 1.39205 1.41185 1.41544 1.42630 1.43406 1.43770 1.44545 1.44870 1.45658 1.45841 1.46344 1.47093 1.47768 1.48327 1.48450 1.48912 1.49660 1.49990 1.50023 1.50852 1.51723 1.52031 1.52194 1.53693 1.53896 1.54087 1.55683 1.56930 1.56993 1.59712 1.60799 1.61719 1.63587 1.64434 1.65898 1.66534 1.66730 1.67407 1.68585 1.69216 1.69450 1.69769 1.70525 1.72235 1.74552 1.74620 1.75307 1.75864 1.75959 1.78058 1.78901 1.79300 1.79652 1.80797 1.84015 1.88036 1.89607 1.90274 1.91545 1.91813 1.92193 1.92671 1.94687 1.95507 1.95966 1.99298 2.00058 2.01761 2.04518 2.08436 2.08973 2.09913 2.10011 2.11264 2.11521 2.11918 2.12368 2.13643 2.13757 2.14684 2.15763 2.17796 2.20272 2.20637 2.21325 2.22624 2.22773 2.23016 2.24928 2.24991 2.25481 2.25811 2.27338 2.27588 2.27717 2.28348 2.31196 2.32444 2.33014 2.34438 2.34941 2.35501 2.37245 2.38135 2.38828 2.38860 2.39135 2.39997 2.41840 2.42793 2.43340 2.44678 2.45421 2.46636 2.47393 2.48137 2.48531 2.49715 2.50781 2.51247 2.51445 2.52474 2.52924 2.55409 2.55500 2.56485 2.56606 2.58177 2.58224 2.58853 2.59067 2.63454 2.63663 2.64953 2.65192 2.65479 2.65559 2.66219 2.66439 2.67610 2.67984 2.68034 2.68661 2.69812 2.69837 2.70205 2.72664 2.73773 2.74094 2.74530 2.75661 2.80691 2.81122 2.81185 2.83658 2.85136 2.86495 2.86564 2.86728 2.87690 2.87904 2.88914 2.94452 2.95089 2.97049 2.97199 2.97779 2.99060 3.01364 3.01549 3.04116 3.04335 3.07054 3.09912 3.10404 3.11657 3.11968 3.12728 3.14537 3.15243 3.18958 3.19807 3.20576 3.21354 3.22923 3.23480 3.24941 3.25864 3.29431 3.31420 3.33378 3.46333 3.46722 3.56413 3.56572 3.83843 3.84441 4.00119 4.69405 4.71235 4.72133 4.73175 4.73663 4.73830 4.76478 4.76882 4.78342 4.79201 4.79549 4.81926 4.82305 4.85232 4.85382 4.90522 4.92721 4.93426 4.94120 4.98764 5.01474 5.05492 5.10948 5.12382 5.13383 5.14511 5.26745 5.29309 2-B. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 P N N C C H H H H C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.816223 -0.204936 -0.204936 -0.078875 -0.078875 0.187686 0.200925 0.187686 0.200925 -0.506077 -0.506077 0.255365 0.255365 -0.653850 -0.653850 0.230122 0.230122 -0.233307 -0.233307 0.233738 0.233738 -0.549316 -0.549316 0.229996 0.229996 0.108257 0.108257 0.171905 0.171905 0.181733 0.181733 0.223320 0.223320 0.214587 0.214587 -0.679597 -0.679597 -0.708415 -0.708415 -0.698703 -0.698703 -0.706533 -0.706533 0.195765 0.195702 0.195217 0.192190 0.208081 0.197763 0.194340 0.196026 0.208766 0.196150 0.195855 0.198007 0.195765 0.195702 0.195217 0.192190 0.208081 0.197763 0.194340 0.196026 0.208766 0.196150 0.195855 0.198007 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 P N N C C H H H H C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.416982 -0.215458 -0.215458 -0.034762 -0.034762 0.008086 0.001887 0.008086 0.001887 0.010824 0.010824 0.031063 0.031063 0.013034 0.013034 -0.000174 -0.000174 -0.002925 -0.002925 0.000167 0.000167 0.017225 0.017225 -0.000112 -0.000112 0.042822 0.042822 -0.011673 -0.011673 -0.038124 -0.038124 0.002372 0.002372 0.001092 0.001092 -0.000554 -0.000554 -0.018156 -0.018156 -0.014211 -0.014211 0.000255 0.000255 -0.000022 -0.000136 -0.000005 -0.000085 -0.000494 0.000277 -0.000074 0.000052 -0.000594 -0.000028 0.000013 -0.000070 -0.000022 -0.000136 -0.000005 -0.000085 -0.000494 0.000277 -0.000074 0.000052 -0.000594 -0.000028 0.000013 -0.000070 1.00000 0.0 0.0 1.0 -0.0501 0.9987 0.0 0.9987 0.0501 0.0 -1.3218 -1.0901 2.4119 -285.752 -235.662 521.414 -101.963 -84.09 186.053 -95.317 -78.608 173.925 1 P 31 0.068 0.7063 0.7046 -0.0555 0.7078 -0.7042 0.9961 -0.0088 -0.0874 -0.1576 -0.1412 0.2988 -6.077 -5.447 11.524 -2.168 -1.944 4.112 -2.027 -1.817 3.844 2 N 14 0.068 0.7063 -0.7046 -0.0555 0.7078 0.7042 0.9961 -0.0088 0.0874 -0.1576 -0.1412 0.2988 -6.077 -5.447 11.524 -2.168 -1.944 4.112 -2.027 -1.817 3.844 3 N 14 0.9956 -0.0394 -0.0854 0.0585 0.9702 0.2352 0.0736 -0.2391 0.9682 -0.0072 -3.0E-4 0.0075 -0.964 -0.042 1.006 -0.344 -0.015 0.359 -0.321 -0.014 0.336 4 C 13 0.9956 -0.0394 0.0854 0.0585 0.9702 -0.2352 -0.0736 0.2391 0.9682 -0.0072 -3.0E-4 0.0075 -0.964 -0.042 1.006 -0.344 -0.015 0.359 -0.321 -0.014 0.336 5 C 13 0.9266 0.1515 -0.3442 -0.0835 0.9753 0.2043 0.3667 -0.1605 0.9164 -0.0042 -0.0031 0.0072 -2.227 -1.63 3.857 -0.795 -0.582 1.376 -0.743 -0.544 1.287 6 H 1 0.5715 0.794 0.2071 0.8179 -0.5715 -0.0661 -0.0659 -0.2072 0.9761 -0.0039 -0.0029 0.0067 -2.074 -1.522 3.595 -0.74 -0.543 1.283 -0.692 -0.508 1.199 7 H 1 0.9266 0.1515 0.3442 -0.0835 0.9753 -0.2043 -0.3667 0.1605 0.9164 -0.0042 -0.0031 0.0072 -2.227 -1.63 3.857 -0.795 -0.582 1.376 -0.743 -0.544 1.287 8 H 1 0.5715 0.794 -0.2071 0.8179 -0.5715 0.0661 0.0659 0.2072 0.9761 -0.0039 -0.0029 0.0067 -2.074 -1.522 3.595 -0.74 -0.543 1.283 -0.692 -0.508 1.199 9 H 1 0.5357 0.2901 0.793 0.8399 -0.0868 -0.5357 -0.0865 0.9531 -0.2901 -0.0035 -0.0028 0.0063 -0.471 -0.371 0.842 -0.168 -0.133 0.3 -0.157 -0.124 0.281 10 C 13 -0.5357 -0.2901 0.793 0.8399 -0.0868 0.5357 -0.0865 0.9531 0.2901 -0.0035 -0.0028 0.0063 -0.471 -0.371 0.842 -0.168 -0.133 0.3 -0.157 -0.124 0.281 11 C 13 0.0704 0.121 0.9902 0.9235 -0.3832 -0.0189 0.3771 0.9157 -0.1387 -0.005 -0.003 0.008 -0.678 -0.397 1.074 -0.242 -0.142 0.383 -0.226 -0.132 0.358 12 C 13 -0.0704 -0.121 0.9902 0.9235 -0.3832 0.0189 0.3771 0.9157 0.1387 -0.005 -0.003 0.008 -0.678 -0.397 1.074 -0.242 -0.142 0.383 -0.226 -0.132 0.358 13 C 13 0.9436 -0.2362 -0.2321 0.3176 0.4476 0.8359 0.0935 0.8625 -0.4974 -0.0022 -8.0E-4 0.003 -0.294 -0.106 0.399 -0.105 -0.038 0.142 -0.098 -0.035 0.133 14 C 13 0.9436 -0.2362 0.2321 -0.3176 -0.4476 0.8359 0.0935 0.8625 0.4974 -0.0022 -8.0E-4 0.003 -0.294 -0.106 0.399 -0.105 -0.038 0.142 -0.098 -0.035 0.133 15 C 13 -0.5987 0.3173 0.7355 0.7039 -0.2298 0.6721 0.3823 0.9201 -0.0857 -9.0E-4 -7.0E-4 0.0016 -0.486 -0.39 0.876 -0.174 -0.139 0.313 -0.162 -0.13 0.292 16 H 1 0.5987 -0.3173 0.7355 0.7039 -0.2298 -0.6721 0.3823 0.9201 0.0857 -9.0E-4 -7.0E-4 0.0016 -0.486 -0.39 0.876 -0.174 -0.139 0.313 -0.162 -0.13 0.292 17 H 1 0.1069 -0.0746 0.9915 0.9943 0.0111 -0.1064 -0.0031 0.9972 0.0753 -0.0026 0.0 0.0026 -0.345 -0.002 0.347 -0.123 -0.001 0.124 -0.115 -0.001 0.116 18 C 13 -0.1069 0.0746 0.9915 0.9943 0.0111 0.1064 -0.0031 0.9972 -0.0753 -0.0026 0.0 0.0026 -0.345 -0.002 0.347 -0.123 -0.001 0.124 -0.115 -0.001 0.116 19 C 13 0.0971 0.0109 0.9952 0.9952 0.0145 -0.0972 -0.0155 0.9998 -0.0095 -6.0E-4 -4.0E-4 0.001 -0.304 -0.217 0.521 -0.109 -0.077 0.186 -0.102 -0.072 0.174 20 H 1 -0.0971 -0.0109 0.9952 0.9952 0.0145 0.0972 -0.0155 0.9998 0.0095 -6.0E-4 -4.0E-4 0.001 -0.304 -0.217 0.521 -0.109 -0.077 0.186 -0.102 -0.072 0.174 21 H 1 0.9757 0.2193 -0.001 -0.0942 0.4235 0.901 -0.198 0.879 -0.4338 -0.0023 -0.001 0.0034 -0.315 -0.139 0.454 -0.112 -0.049 0.162 -0.105 -0.046 0.151 22 C 13 0.9757 0.2193 0.001 0.0942 -0.4235 0.901 -0.198 0.879 0.4338 -0.0023 -0.001 0.0034 -0.315 -0.139 0.454 -0.112 -0.049 0.162 -0.105 -0.046 0.151 23 C 13 0.6559 0.3012 0.6921 -0.6274 -0.2921 0.7218 -0.4196 0.9077 0.0026 -9.0E-4 -8.0E-4 0.0017 -0.503 -0.415 0.917 -0.179 -0.148 0.327 -0.168 -0.138 0.306 24 H 1 -0.6559 -0.3012 0.6921 0.6274 0.2921 0.7218 -0.4196 0.9077 -0.0026 -9.0E-4 -8.0E-4 0.0017 -0.503 -0.415 0.917 -0.179 -0.148 0.327 -0.168 -0.138 0.306 25 H 1 0.2068 0.1471 0.9672 0.8438 0.4735 -0.2525 -0.4951 0.8684 -0.0262 -0.0058 -0.0027 0.0085 -0.784 -0.362 1.146 -0.28 -0.129 0.409 -0.262 -0.121 0.382 26 C 13 -0.2068 -0.1471 0.9672 0.8438 0.4735 0.2525 -0.4951 0.8684 0.0262 -0.0058 -0.0027 0.0085 -0.784 -0.362 1.146 -0.28 -0.129 0.409 -0.262 -0.121 0.382 27 C 13 -0.3292 0.7629 0.5564 0.6379 -0.2547 0.7268 0.6962 0.5942 -0.4028 -0.0034 -0.0013 0.0047 -0.453 -0.175 0.629 -0.162 -0.063 0.224 -0.151 -0.058 0.21 28 C 13 -0.3292 0.7629 -0.5564 -0.6379 0.2547 0.7268 0.6962 0.5942 0.4028 -0.0034 -0.0013 0.0047 -0.453 -0.175 0.629 -0.162 -0.063 0.224 -0.151 -0.058 0.21 29 C 13 0.4293 0.5084 0.7465 0.6519 0.3976 -0.6457 -0.6251 0.7638 -0.1607 -0.0033 -0.0027 0.006 -0.443 -0.361 0.804 -0.158 -0.129 0.287 -0.148 -0.121 0.268 30 C 13 -0.4293 -0.5084 0.7465 0.6519 0.3976 0.6457 -0.6251 0.7638 0.1607 -0.0033 -0.0027 0.006 -0.443 -0.361 0.804 -0.158 -0.129 0.287 -0.148 -0.121 0.268 31 C 13 -0.1184 0.7883 0.6038 0.6683 -0.3865 0.6356 0.7344 0.4788 -0.4811 -0.0058 -0.0028 0.0086 -3.079 -1.494 4.574 -1.099 -0.533 1.632 -1.027 -0.498 1.526 32 H 1 -0.1184 0.7883 -0.6038 0.6683 -0.3865 -0.6356 0.7344 0.4788 0.4811 -0.0058 -0.0028 0.0086 -3.079 -1.494 4.574 -1.099 -0.533 1.632 -1.027 -0.498 1.526 33 H 1 0.1629 0.6657 0.7283 0.6675 0.4692 -0.5782 0.7266 -0.5803 0.3679 -0.0066 -0.0044 0.0109 -3.503 -2.335 5.838 -1.25 -0.833 2.083 -1.169 -0.779 1.947 34 H 1 -0.1629 -0.6657 0.7283 0.6675 0.4692 0.5782 0.7266 -0.5803 -0.3679 -0.0066 -0.0044 0.0109 -3.503 -2.335 5.838 -1.25 -0.833 2.083 -1.169 -0.779 1.947 35 H 1 -0.2246 0.6766 0.7013 0.7586 -0.3303 0.5616 0.6116 0.6581 -0.4391 -0.0011 -0.001 0.0021 -0.147 -0.139 0.286 -0.052 -0.05 0.102 -0.049 -0.046 0.095 36 C 13 0.2246 -0.6766 0.7013 0.7586 -0.3303 -0.5616 0.6116 0.6581 0.4391 -0.0011 -0.001 0.0021 -0.147 -0.139 0.286 -0.052 -0.05 0.102 -0.049 -0.046 0.095 37 C 13 -0.5672 0.6959 0.4405 0.3477 -0.2826 0.894 0.7466 0.6602 -0.0816 -0.0023 -0.002 0.0044 -0.314 -0.272 0.586 -0.112 -0.097 0.209 -0.105 -0.091 0.195 38 C 13 -0.5672 0.6959 -0.4405 -0.3477 0.2826 0.894 0.7466 0.6602 0.0816 -0.0023 -0.002 0.0044 -0.314 -0.272 0.586 -0.112 -0.097 0.209 -0.105 -0.091 0.195 39 C 13 0.6737 0.7374 0.0478 0.0446 -0.1051 0.9935 0.7376 -0.6672 -0.1037 -0.0023 -0.002 0.0044 -0.312 -0.273 0.585 -0.111 -0.097 0.209 -0.104 -0.091 0.195 40 C 13 0.6737 0.7374 -0.0478 -0.0446 0.1051 0.9935 0.7376 -0.6672 0.1037 -0.0023 -0.002 0.0044 -0.312 -0.273 0.585 -0.111 -0.097 0.209 -0.104 -0.091 0.195 41 C 13 0.4313 0.7628 0.4817 -0.5843 -0.1707 0.7934 0.6875 -0.6236 0.3721 -0.0013 -0.0013 0.0026 -0.18 -0.169 0.349 -0.064 -0.06 0.124 -0.06 -0.056 0.116 42 C 13 0.4313 0.7628 -0.4817 0.5843 0.1707 0.7934 0.6875 -0.6236 -0.3721 -0.0013 -0.0013 0.0026 -0.18 -0.169 0.349 -0.064 -0.06 0.124 -0.06 -0.056 0.116 43 C 13 -0.1606 0.7855 0.5977 0.6665 -0.3603 0.6526 0.728 0.5032 -0.4657 -9.0E-4 -8.0E-4 0.0017 -0.474 -0.438 0.911 -0.169 -0.156 0.325 -0.158 -0.146 0.304 44 H 1 -0.3046 0.5979 0.7415 0.7579 -0.3194 0.5688 0.5769 0.7352 -0.3559 -7.0E-4 -7.0E-4 0.0014 -0.38 -0.36 0.74 -0.136 -0.128 0.264 -0.127 -0.12 0.247 45 H 1 -0.0299 0.707 0.7066 0.866 -0.3347 0.3716 0.4992 0.623 -0.6022 -0.0011 -0.001 0.0021 -0.573 -0.536 1.109 -0.204 -0.191 0.396 -0.191 -0.179 0.37 46 H 1 0.1419 -0.1631 0.9763 -0.4481 0.8689 0.2103 0.8826 0.4674 -0.0502 -0.0014 -0.0014 0.0028 -0.77 -0.735 1.505 -0.275 -0.262 0.537 -0.257 -0.245 0.502 47 H 1 0.6947 -0.665 -0.2742 0.0326 -0.3517 0.9355 0.7186 0.6588 0.2227 -0.0031 -0.0027 0.0058 -1.665 -1.454 3.118 -0.594 -0.519 1.113 -0.555 -0.485 1.04 48 H 1 -0.0745 -0.0331 0.9967 0.7441 -0.6672 0.0334 0.6639 0.7442 0.0743 -0.0011 -0.001 0.0021 -0.581 -0.544 1.125 -0.207 -0.194 0.401 -0.194 -0.181 0.375 49 H 1 0.1906 0.0377 0.9809 0.4423 0.8888 -0.1201 0.8764 -0.4568 -0.1527 -0.0016 -0.0016 0.0032 -0.871 -0.829 1.7 -0.311 -0.296 0.606 -0.29 -0.276 0.567 50 H 1 0.3873 0.0743 0.919 0.654 0.6804 -0.3306 -0.6498 0.729 0.2149 -0.0011 -0.0011 0.0022 -0.601 -0.571 1.173 -0.215 -0.204 0.418 -0.201 -0.191 0.391 51 H 1 0.7532 0.6467 0.12 0.1904 -0.389 0.9013 -0.6296 0.6561 0.4162 -0.0031 -0.0029 0.006 -1.629 -1.564 3.193 -0.581 -0.558 1.139 -0.543 -0.522 1.065 52 H 1 0.0835 0.6701 0.7376 -0.57 -0.575 0.5869 0.8174 -0.4695 0.3339 -0.001 -9.0E-4 0.002 -0.54 -0.505 1.044 -0.193 -0.18 0.373 -0.18 -0.168 0.348 53 H 1 0.2971 0.7778 0.5539 0.735 0.1841 -0.6526 0.6096 -0.601 0.5169 -0.0012 -0.0011 0.0023 -0.632 -0.593 1.225 -0.226 -0.211 0.437 -0.211 -0.198 0.409 54 H 1 -0.508 -0.1641 0.8456 0.5675 0.6747 0.4719 -0.648 0.7196 -0.2496 -8.0E-4 -8.0E-4 0.0015 -0.408 -0.403 0.812 -0.146 -0.144 0.29 -0.136 -0.134 0.271 55 H 1 -0.1606 0.7855 -0.5977 0.6665 -0.3603 -0.6526 0.728 0.5032 0.4657 -9.0E-4 -8.0E-4 0.0017 -0.474 -0.438 0.911 -0.169 -0.156 0.325 -0.158 -0.146 0.304 56 H 1 0.3046 -0.5979 0.7415 0.7579 -0.3194 -0.5688 0.5769 0.7352 0.3559 -7.0E-4 -7.0E-4 0.0014 -0.38 -0.36 0.74 -0.136 -0.128 0.264 -0.127 -0.12 0.247 57 H 1 -0.0299 0.707 -0.7066 0.866 -0.3347 -0.3716 0.4992 0.623 0.6022 -0.0011 -0.001 0.0021 -0.573 -0.536 1.109 -0.204 -0.191 0.396 -0.191 -0.179 0.37 58 H 1 -0.1419 0.1631 0.9763 -0.4481 0.8689 -0.2103 0.8826 0.4674 0.0502 -0.0014 -0.0014 0.0028 -0.77 -0.735 1.505 -0.275 -0.262 0.537 -0.257 -0.245 0.502 59 H 1 0.6947 -0.665 0.2742 -0.0326 0.3517 0.9355 0.7186 0.6588 -0.2227 -0.0031 -0.0027 0.0058 -1.665 -1.454 3.118 -0.594 -0.519 1.113 -0.555 -0.485 1.04 60 H 1 0.0745 0.0331 0.9967 0.7441 -0.6672 -0.0334 0.6639 0.7442 -0.0743 -0.0011 -0.001 0.0021 -0.581 -0.544 1.125 -0.207 -0.194 0.401 -0.194 -0.181 0.375 61 H 1 -0.1906 -0.0377 0.9809 0.4423 0.8888 0.1201 0.8764 -0.4568 0.1527 -0.0016 -0.0016 0.0032 -0.871 -0.829 1.7 -0.311 -0.296 0.606 -0.29 -0.276 0.567 62 H 1 -0.3873 -0.0743 0.919 0.654 0.6804 0.3306 -0.6498 0.729 -0.2149 -0.0011 -0.0011 0.0022 -0.601 -0.571 1.173 -0.215 -0.204 0.418 -0.201 -0.191 0.391 63 H 1 0.7532 0.6467 -0.12 -0.1904 0.389 0.9013 -0.6296 0.6561 -0.4162 -0.0031 -0.0029 0.006 -1.629 -1.564 3.193 -0.581 -0.558 1.139 -0.543 -0.522 1.065 64 H 1 -0.0835 -0.6701 0.7376 0.57 0.575 0.5869 0.8174 -0.4695 -0.3339 -0.001 -9.0E-4 0.002 -0.54 -0.505 1.044 -0.193 -0.18 0.373 -0.18 -0.168 0.348 65 H 1 0.2971 0.7778 -0.5539 0.735 0.1841 0.6526 0.6096 -0.601 -0.5169 -0.0012 -0.0011 0.0023 -0.632 -0.593 1.225 -0.226 -0.211 0.437 -0.211 -0.198 0.409 66 H 1 0.0000 0.0000 -1.8477 1.8477 -182.8283 -182.5914 -194.9551 -0.2980 0.0000 0.0000 3.9633 4.2002 -8.1635 -0.2980 0.0000 0.0000 0.0000 0.0000 -22.6108 0.0000 0.0000 -0.9862 0.0000 0.0000 28.4232 -6.5021 -5924.7614 -10922.6432 -1344.1270 -2.5617 0.0000 15.0962 0.0000 0.0000 0.0000 -2808.5772 -1257.0984 -2292.0657 0.0000 0.0000 -5.0730 (A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|Beta|Orbitals: (A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A) (A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A) GINC-CL003 CPYE 2011-10-19T00:00:00.000 0 PEtAm2Ph2iPr4_epr 0 2 Version=AM64L-G03RevD.02 State=2-B HF=-1456.3347368 S2=0.768951 S2-1=0. S2A=0.750154 RMSD=8.142e-09 Thermal=0. Dipole=0.7269239,0.,0. PG=C02 [C2(P1),X(C26H38N2)] 1 1. 1 1. 2 90. 3 1.70668087 1 134.84888857 2 0. 0 3 1.70668087 1 134.84888857 2 180. 0 4 1.45562174 3 114.74660712 1 190.40782551 0 5 1.45562174 3 114.74660712 1 190.40782551 0 6 1.08904702 4 111.37983983 3 93.54744225 0 6 1.08459098 4 110.28544681 3 -146.86322603 0 7 1.08904702 5 111.37983983 3 93.54744225 0 7 1.08459098 5 110.28544681 3 -146.86322603 0 4 1.42693116 3 123.53122723 1 -1.87477273 0 5 1.42693116 3 123.53122723 1 -1.87477273 0 12 1.40578589 4 118.83959175 3 97.43022905 0 13 1.40578589 5 118.83959175 3 97.43022905 0 14 1.39069267 12 118.63260379 4 179.98754453 0 15 1.39069267 13 118.63260379 5 179.98754453 0 16 1.0752066 14 119.72731375 12 179.70052606 0 17 1.0752066 15 119.72731375 13 179.70052606 0 16 1.38240239 14 121.11492126 12 -0.21126198 0 17 1.38240239 15 121.11492126 13 -0.21126198 0 20 1.07598985 16 120.09575657 14 179.9586141 0 21 1.07598985 17 120.09575657 15 179.9586141 0 20 1.38188701 16 119.81834976 14 -0.01552498 0 21 1.38188701 17 119.81834976 15 -0.01552498 0 24 1.07517226 20 119.14679832 16 180.00551709 0 25 1.07517226 21 119.14679832 17 180.00551709 0 24 1.39141895 20 121.16001564 16 0.121709 0 25 1.39141895 21 121.16001564 17 0.121709 0 14 1.5257079 12 122.15263764 4 -0.14940005 0 15 1.5257079 13 122.15263764 5 -0.14940005 0 28 1.52625067 24 119.00660148 20 180.06967709 0 29 1.52625067 25 119.00660148 21 180.06967709 0 30 1.08023488 14 107.51598703 12 2.42889793 0 31 1.08023488 15 107.51598703 13 2.42889793 0 32 1.08017151 28 107.94277915 12 0.43631055 0 33 1.08017151 29 107.94277915 13 0.43631055 0 30 1.53618016 14 111.97050972 12 120.111956 0 31 1.53618016 15 111.97050972 13 120.111956 0 30 1.53588941 14 111.65208987 12 -114.89177406 0 31 1.53588941 15 111.65208987 13 -114.89177406 0 32 1.53584588 28 111.85324019 12 117.74798728 0 33 1.53584588 29 111.85324019 13 117.74798728 0 32 1.53643589 28 111.7393381 12 -117.31427934 0 33 1.53643589 29 111.7393381 13 -117.31427934 0 38 1.08670236 30 110.18591388 14 184.95404799 0 38 1.08557275 30 111.96103279 14 65.34850031 0 38 1.08571265 30 111.354011 14 -55.24925682 0 40 1.08680294 30 110.29926202 14 176.21098831 0 40 1.0848006 30 111.13226574 14 56.42898391 0 40 1.08602957 30 111.6882337 14 -64.12699806 0 42 1.08656126 32 110.19834619 28 184.12314678 0 42 1.08576534 32 111.77456866 28 64.48605413 0 42 1.0846583 32 111.15706018 28 -56.20253445 0 44 1.08668125 32 110.24786842 28 175.33930539 0 44 1.08557088 32 111.36739382 28 55.42334041 0 44 1.08559317 32 111.77922499 28 -65.05225481 0 39 1.08670236 31 110.18591388 15 184.95404799 0 39 1.08557275 31 111.96103279 15 65.34850031 0 39 1.08571265 31 111.354011 15 -55.24925682 0 41 1.08680294 31 110.29926202 15 176.21098831 0 41 1.0848006 31 111.13226574 15 56.42898391 0 41 1.08602957 31 111.6882337 15 -64.12699806 0 43 1.08656126 33 110.19834619 29 184.12314678 0 43 1.08576534 33 111.77456866 29 64.48605413 0 43 1.0846583 33 111.15706018 29 -56.20253445 0 45 1.08668125 33 110.24786842 29 175.33930539 0 45 1.08557088 33 111.36739382 29 55.42334041 0 45 1.08559317 33 111.77922499 29 -65.05225481 0 Gaussian 03 19-Oct-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UB3LYP 6-31G(d) SP #Nub3lyp/6-31g* SCF=Tight guess=read geom=modify Prop=epr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2653609999997 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0.15063 0.15169 0.15361 0.15777 0.15954 0.16164 0.16440 0.17393 0.17569 0.18565 0.18807 0.18885 0.19470 0.19524 0.19668 0.20126 0.20238 0.20443 0.20873 0.21329 0.21374 0.21577 0.21611 0.21869 0.22291 0.22781 0.23032 0.23345 0.23883 0.24070 0.24205 0.26112 0.27093 0.27385 0.27502 0.27718 0.27882 0.27964 0.28511 0.28584 0.29351 0.29820 0.32802 0.35108 0.35794 0.35810 0.36195 0.36671 0.37928 0.38558 0.40154 0.40268 0.42648 0.43832 0.46648 0.48953 0.49318 0.50314 0.50718 0.51275 0.51823 0.52009 0.52052 0.52369 0.52643 0.52799 0.53573 0.53713 0.54043 0.54249 0.54281 0.54955 0.55259 0.56292 0.56528 0.57703 0.57706 0.58559 0.59065 0.59296 0.59553 0.59571 0.59712 0.60014 0.60731 0.60867 0.61458 0.61607 0.63476 0.64268 0.64746 0.65114 0.65240 0.65936 0.66948 0.68913 0.69464 0.69533 0.70593 0.71033 0.71975 0.72219 0.72488 0.72629 0.72645 0.73343 0.73380 0.74095 0.76093 0.76914 0.77904 0.78358 0.79348 0.80156 0.81234 0.81489 0.81793 0.82447 0.82576 0.82607 0.83136 0.83147 0.83347 0.83672 0.84293 0.85237 0.85609 0.85611 0.85696 0.86812 0.86826 0.87641 0.87897 0.88128 0.88899 0.88961 0.89996 0.90237 0.90463 0.90859 0.90945 0.91005 0.91421 0.91529 0.91802 0.92562 0.92894 0.93597 0.93884 0.95030 0.95517 0.95784 0.95889 0.96759 0.97855 0.98209 0.98458 0.98767 0.98809 0.99029 0.99131 0.99723 1.00234 1.00402 1.00437 1.01435 1.01791 1.03000 1.03170 1.04250 1.05520 1.06140 1.07572 1.08691 1.08701 1.10282 1.11592 1.12965 1.15254 1.15840 1.17393 1.17582 1.17750 1.19388 1.19503 1.21015 1.22331 1.23956 1.24290 1.24558 1.28559 1.29933 1.32145 1.32809 1.37751 1.37967 1.38018 1.38320 1.38992 1.40121 1.40611 1.41352 1.42487 1.43647 1.44010 1.45083 1.45956 1.46140 1.48820 1.48894 1.50678 1.50901 1.51693 1.51926 1.52266 1.54381 1.59029 1.62619 1.62839 1.65697 1.65873 1.66738 1.66957 1.70225 1.70907 1.71039 1.73552 1.74895 1.75135 1.75678 1.76562 1.77048 1.78678 1.78941 1.80304 1.80742 1.80782 1.81408 1.83472 1.85198 1.85624 1.87507 1.88154 1.88367 1.89048 1.89603 1.89967 1.89996 1.90758 1.91173 1.91799 1.91917 1.93856 1.93933 1.95203 1.96344 1.99134 2.00656 2.00754 2.01373 2.01582 2.02248 2.02629 2.02928 2.03735 2.04104 2.04414 2.05415 2.06267 2.06465 2.08664 2.08803 2.09098 2.10094 2.10151 2.11008 2.13389 2.13481 2.14878 2.16140 2.16142 2.18101 2.19087 2.20146 2.20425 2.21675 2.21844 2.23767 2.25082 2.25923 2.25986 2.26140 2.26375 2.27248 2.27872 2.28020 2.28113 2.28902 2.29784 2.31328 2.32159 2.32314 2.33671 2.34108 2.35172 2.35504 2.37296 2.39441 2.40099 2.41188 2.44188 2.45145 2.46173 2.46185 2.46843 2.49189 2.49906 2.49916 2.52617 2.53447 2.55309 2.55613 2.55837 2.56737 2.62221 2.64583 2.64865 2.65147 2.65865 2.69135 2.70504 2.70712 2.72489 2.72886 2.73189 2.76231 2.78333 2.78601 2.81980 2.82366 2.83106 2.83440 2.84740 2.85811 2.87526 2.90838 2.91986 3.07157 3.07535 3.16519 3.16634 3.41989 3.42503 3.59204 4.07500 4.08609 4.11222 4.11575 4.16568 4.16841 4.17114 4.17839 4.21771 4.22762 4.23211 4.25318 4.27730 4.28376 4.28910 4.29223 4.29274 4.39936 4.40159 4.42291 4.42578 4.49956 4.58944 4.59908 4.63012 4.63909 4.78498 4.78785 2-B. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 P N N C C H H H H C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.404345 -0.651010 -0.651010 -0.121307 -0.121307 0.145051 0.153422 0.145051 0.153422 0.111166 0.111166 0.189993 0.189993 -0.216988 -0.216988 0.124605 0.124605 -0.112495 -0.112495 0.125980 0.125980 -0.216815 -0.216815 0.124984 0.124984 0.199581 0.199581 -0.155279 -0.155279 -0.165055 -0.165055 0.148983 0.148983 0.151192 0.151192 -0.441712 -0.441712 -0.440737 -0.440737 -0.441040 -0.441040 -0.441306 -0.441306 0.140090 0.141647 0.143112 0.137812 0.157603 0.139226 0.140099 0.139243 0.159288 0.140955 0.144883 0.142654 0.140090 0.141647 0.143112 0.137812 0.157603 0.139226 0.140099 0.139243 0.159288 0.140955 0.144883 0.142654 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 P N N C C H H H H C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.746067 0.118553 0.118553 -0.005320 -0.005320 0.009270 0.002585 0.009270 0.002585 -0.008077 -0.008077 0.003459 0.003459 0.000752 0.000752 0.000204 0.000204 -0.000375 -0.000375 0.000004 0.000004 0.001415 0.001415 0.000282 0.000282 0.003787 0.003787 -0.000123 -0.000123 0.002373 0.002373 -0.002201 -0.002201 -0.003598 -0.003598 0.000102 0.000102 0.001144 0.001144 0.000862 0.000862 0.000574 0.000574 -0.000006 -0.000028 -0.000021 -0.000012 0.000114 0.000580 0.000015 0.000266 0.000407 -0.000005 -0.000019 0.000003 -0.000006 -0.000028 -0.000021 -0.000012 0.000114 0.000580 0.000015 0.000266 0.000407 -0.000005 -0.000019 0.000003 1.00000 0.0 0.0 1.0 -0.0829 0.9966 0.0 0.9966 0.0829 0.0 -1.0726 -0.9956 2.0682 -231.882 -215.236 447.118 -82.741 -76.802 159.543 -77.347 -71.795 149.143 1 P 31 0.0519 0.6616 0.7481 -0.0851 0.7493 -0.6568 0.995 0.0295 -0.0952 -0.1925 -0.1809 0.3735 -7.426 -6.979 14.405 -2.65 -2.49 5.14 -2.477 -2.328 4.805 2 N 14 -0.0519 -0.6616 0.7481 -0.0851 0.7493 0.6568 0.995 0.0295 0.0952 -0.1925 -0.1809 0.3735 -7.426 -6.979 14.405 -2.65 -2.49 5.14 -2.477 -2.328 4.805 3 N 14 0.9906 -0.0337 -0.1324 -0.0094 0.95 -0.312 0.1363 0.3103 0.9408 -0.0096 -0.0012 0.0108 -1.285 -0.16 1.444 -0.458 -0.057 0.515 -0.428 -0.053 0.482 4 C 13 0.9906 -0.0337 0.1324 -0.0094 0.95 0.312 -0.1363 -0.3103 0.9408 -0.0096 -0.0012 0.0108 -1.285 -0.16 1.444 -0.458 -0.057 0.515 -0.428 -0.053 0.482 5 C 13 0.7642 0.5528 -0.3323 -0.4383 0.823 0.3613 0.4732 -0.1305 0.8712 -0.0038 -0.0032 0.007 -2.053 -1.701 3.754 -0.733 -0.607 1.339 -0.685 -0.567 1.252 6 H 1 0.6325 0.7451 0.2118 0.771 -0.6317 -0.0804 -0.0739 -0.2141 0.974 -0.0039 -0.0034 0.0072 -2.075 -1.793 3.868 -0.741 -0.64 1.38 -0.692 -0.598 1.29 7 H 1 0.7642 0.5528 0.3323 -0.4383 0.823 -0.3613 -0.4732 0.1305 0.8712 -0.0038 -0.0032 0.007 -2.053 -1.701 3.754 -0.733 -0.607 1.339 -0.685 -0.567 1.252 8 H 1 0.6325 0.7451 -0.2118 0.771 -0.6317 0.0804 0.0739 0.2141 0.974 -0.0039 -0.0034 0.0072 -2.075 -1.793 3.868 -0.741 -0.64 1.38 -0.692 -0.598 1.29 9 H 1 0.3064 0.0404 0.9511 0.9413 0.1361 -0.309 -0.1419 0.9899 0.0036 -0.0063 -0.004 0.0103 -0.847 -0.533 1.379 -0.302 -0.19 0.492 -0.282 -0.178 0.46 10 C 13 -0.3064 -0.0404 0.9511 0.9413 0.1361 0.309 -0.1419 0.9899 -0.0036 -0.0063 -0.004 0.0103 -0.847 -0.533 1.379 -0.302 -0.19 0.492 -0.282 -0.178 0.46 11 C 13 0.1966 0.1091 0.9744 0.8998 -0.4148 -0.1351 0.3895 0.9033 -0.1798 -0.0048 -0.0044 0.0092 -0.65 -0.588 1.238 -0.232 -0.21 0.442 -0.217 -0.196 0.413 12 C 13 -0.1966 -0.1091 0.9744 0.8998 -0.4148 0.1351 0.3895 0.9033 0.1798 -0.0048 -0.0044 0.0092 -0.65 -0.588 1.238 -0.232 -0.21 0.442 -0.217 -0.196 0.413 13 C 13 0.7928 -0.2285 -0.5651 0.6031 0.1599 0.7815 0.0882 0.9603 -0.2646 -0.0017 -0.0015 0.0032 -0.23 -0.197 0.427 -0.082 -0.07 0.153 -0.077 -0.066 0.143 14 C 13 0.7928 -0.2285 0.5651 -0.6031 -0.1599 0.7815 0.0882 0.9603 0.2646 -0.0017 -0.0015 0.0032 -0.23 -0.197 0.427 -0.082 -0.07 0.153 -0.077 -0.066 0.143 15 C 13 -0.4508 0.1951 0.871 0.8347 -0.2535 0.4888 0.3162 0.9474 -0.0486 -9.0E-4 -7.0E-4 0.0016 -0.471 -0.392 0.863 -0.168 -0.14 0.308 -0.157 -0.131 0.288 16 H 1 0.4508 -0.1951 0.871 0.8347 -0.2535 -0.4888 0.3162 0.9474 0.0486 -9.0E-4 -7.0E-4 0.0016 -0.471 -0.392 0.863 -0.168 -0.14 0.308 -0.157 -0.131 0.288 17 H 1 -0.0089 -0.0184 0.9998 0.9975 0.0706 0.0102 -0.0708 0.9973 0.0177 -0.0012 -8.0E-4 0.002 -0.162 -0.105 0.267 -0.058 -0.037 0.095 -0.054 -0.035 0.089 18 C 13 0.0089 0.0184 0.9998 0.9975 0.0706 -0.0102 -0.0708 0.9973 -0.0177 -0.0012 -8.0E-4 0.002 -0.162 -0.105 0.267 -0.058 -0.037 0.095 -0.054 -0.035 0.089 19 C 13 0.168 -0.0212 0.9856 0.9831 0.0774 -0.1659 -0.0727 0.9968 0.0339 -6.0E-4 -5.0E-4 0.0011 -0.306 -0.276 0.582 -0.109 -0.098 0.208 -0.102 -0.092 0.194 20 H 1 -0.168 0.0212 0.9856 0.9831 0.0774 0.1659 -0.0727 0.9968 -0.0339 -6.0E-4 -5.0E-4 0.0011 -0.306 -0.276 0.582 -0.109 -0.098 0.208 -0.102 -0.092 0.194 21 H 1 0.4797 0.3324 0.812 0.8461 0.0696 -0.5284 -0.2322 0.9406 -0.2479 -0.0023 -0.0021 0.0044 -0.314 -0.278 0.592 -0.112 -0.099 0.211 -0.105 -0.093 0.198 22 C 13 -0.4797 -0.3324 0.812 0.8461 0.0696 0.5284 -0.2322 0.9406 0.2479 -0.0023 -0.0021 0.0044 -0.314 -0.278 0.592 -0.112 -0.099 0.211 -0.105 -0.093 0.198 23 C 13 0.4885 0.225 0.8431 0.7391 0.4069 -0.5368 -0.4638 0.8853 0.0325 -0.001 -8.0E-4 0.0018 -0.519 -0.419 0.938 -0.185 -0.15 0.335 -0.173 -0.14 0.313 24 H 1 -0.4885 -0.225 0.8431 0.7391 0.4069 0.5368 -0.4638 0.8853 -0.0325 -0.001 -8.0E-4 0.0018 -0.519 -0.419 0.938 -0.185 -0.15 0.335 -0.173 -0.14 0.313 25 H 1 0.4761 0.3199 0.8191 0.6211 0.5371 -0.5708 -0.6225 0.7805 0.057 -0.006 -0.0038 0.0098 -0.807 -0.514 1.321 -0.288 -0.183 0.471 -0.269 -0.172 0.441 26 C 13 -0.4761 -0.3199 0.8191 0.6211 0.5371 0.5708 -0.6225 0.7805 -0.057 -0.006 -0.0038 0.0098 -0.807 -0.514 1.321 -0.288 -0.183 0.471 -0.269 -0.172 0.441 27 C 13 -0.5081 0.6926 0.512 0.5327 -0.2144 0.8187 0.6768 0.6888 -0.26 -0.0029 -0.0018 0.0047 -0.391 -0.243 0.634 -0.139 -0.087 0.226 -0.13 -0.081 0.211 28 C 13 -0.5081 0.6926 -0.512 -0.5327 0.2144 0.8187 0.6768 0.6888 0.26 -0.0029 -0.0018 0.0047 -0.391 -0.243 0.634 -0.139 -0.087 0.226 -0.13 -0.081 0.211 29 C 13 0.0548 0.1245 0.9907 0.8006 0.5875 -0.1181 -0.5967 0.7996 -0.0675 -0.004 -0.0034 0.0073 -0.531 -0.45 0.981 -0.19 -0.161 0.35 -0.177 -0.15 0.327 30 C 13 -0.0548 -0.1245 0.9907 0.8006 0.5875 0.1181 -0.5967 0.7996 0.0675 -0.004 -0.0034 0.0073 -0.531 -0.45 0.981 -0.19 -0.161 0.35 -0.177 -0.15 0.327 31 C 13 -0.1812 0.7544 0.6309 0.5848 -0.4331 0.6859 0.7907 0.4932 -0.3627 -0.0054 -0.003 0.0084 -2.891 -1.592 4.483 -1.031 -0.568 1.6 -0.964 -0.531 1.495 32 H 1 -0.1812 0.7544 -0.6309 -0.5848 0.4331 0.6859 0.7907 0.4932 0.3627 -0.0054 -0.003 0.0084 -2.891 -1.592 4.483 -1.031 -0.568 1.6 -0.964 -0.531 1.495 33 H 1 0.1153 0.6041 0.7886 0.619 0.5772 -0.5326 0.7769 -0.5495 0.3074 -0.0063 -0.0043 0.0107 -3.378 -2.317 5.696 -1.206 -0.827 2.032 -1.127 -0.773 1.9 34 H 1 -0.1153 -0.6041 0.7886 0.619 0.5772 0.5326 0.7769 -0.5495 -0.3074 -0.0063 -0.0043 0.0107 -3.378 -2.317 5.696 -1.206 -0.827 2.032 -1.127 -0.773 1.9 35 H 1 -0.3744 0.7028 0.6048 0.6982 -0.2156 0.6827 0.6103 0.6779 -0.41 -0.0011 -0.0011 0.0022 -0.149 -0.142 0.291 -0.053 -0.05 0.104 -0.05 -0.047 0.097 36 C 13 -0.3744 0.7028 -0.6048 0.6982 -0.2156 -0.6827 0.6103 0.6779 0.41 -0.0011 -0.0011 0.0022 -0.149 -0.142 0.291 -0.053 -0.05 0.104 -0.05 -0.047 0.097 37 C 13 -0.5884 0.6617 0.4647 0.3744 -0.2864 0.8819 0.7166 0.6929 -0.0792 -0.0025 -0.002 0.0045 -0.335 -0.264 0.599 -0.12 -0.094 0.214 -0.112 -0.088 0.2 38 C 13 -0.5884 0.6617 -0.4647 -0.3744 0.2864 0.8819 0.7166 0.6929 0.0792 -0.0025 -0.002 0.0045 -0.335 -0.264 0.599 -0.12 -0.094 0.214 -0.112 -0.088 0.2 39 C 13 0.6171 0.7782 0.1163 -0.0266 -0.1271 0.9915 0.7864 -0.615 -0.0578 -0.0026 -0.0018 0.0043 -0.345 -0.235 0.58 -0.123 -0.084 0.207 -0.115 -0.078 0.193 40 C 13 0.6171 0.7782 -0.1163 0.0266 0.1271 0.9915 0.7864 -0.615 0.0578 -0.0026 -0.0018 0.0043 -0.345 -0.235 0.58 -0.123 -0.084 0.207 -0.115 -0.078 0.193 41 C 13 0.5278 0.8296 0.182 -0.4245 0.0721 0.9026 0.7357 -0.5536 0.3902 -0.0015 -0.0014 0.0029 -0.207 -0.184 0.39 -0.074 -0.066 0.139 -0.069 -0.061 0.13 42 C 13 0.5278 0.8296 -0.182 0.4245 -0.0721 0.9026 0.7357 -0.5536 -0.3902 -0.0015 -0.0014 0.0029 -0.207 -0.184 0.39 -0.074 -0.066 0.139 -0.069 -0.061 0.13 43 C 13 -0.175 0.7449 0.6439 0.663 -0.3943 0.6364 0.7279 0.5382 -0.4248 -9.0E-4 -8.0E-4 0.0017 -0.455 -0.43 0.885 -0.162 -0.153 0.316 -0.152 -0.143 0.295 44 H 1 -0.4291 0.5952 0.6794 0.7112 -0.2411 0.6604 0.5568 0.7666 -0.3198 -7.0E-4 -7.0E-4 0.0014 -0.375 -0.363 0.738 -0.134 -0.129 0.263 -0.125 -0.121 0.246 45 H 1 -0.243 0.7377 0.6299 0.8353 -0.171 0.5225 0.4932 0.6531 -0.5746 -0.0011 -0.001 0.0021 -0.573 -0.553 1.126 -0.204 -0.197 0.402 -0.191 -0.185 0.376 46 H 1 0.0247 -0.0164 0.9996 -0.4928 0.8697 0.0265 0.8698 0.4933 -0.0134 -0.0013 -0.0012 0.0025 -0.697 -0.65 1.348 -0.249 -0.232 0.481 -0.233 -0.217 0.45 47 H 1 0.7136 -0.6461 -0.2708 0.0303 -0.3578 0.9333 0.6999 0.6743 0.2358 -0.003 -0.0022 0.0052 -1.579 -1.186 2.765 -0.563 -0.423 0.987 -0.527 -0.396 0.922 48 H 1 0.0113 -0.1705 0.9853 0.782 -0.6126 -0.115 0.6232 0.7718 0.1264 -0.001 -0.001 0.002 -0.557 -0.53 1.087 -0.199 -0.189 0.388 -0.186 -0.177 0.363 49 H 1 0.2136 0.0556 0.9753 0.3555 0.9255 -0.1306 0.9099 -0.3747 -0.1779 -0.0015 -0.0014 0.003 -0.818 -0.758 1.575 -0.292 -0.27 0.562 -0.273 -0.253 0.525 50 H 1 0.6022 0.3485 0.7182 -0.405 -0.6419 0.6511 0.688 -0.683 -0.2454 -0.0011 -0.0011 0.0022 -0.596 -0.568 1.164 -0.213 -0.203 0.415 -0.199 -0.19 0.388 51 H 1 0.6657 0.7459 0.0192 0.3045 -0.295 0.9057 0.6812 -0.5971 -0.4235 -0.003 -0.0025 0.0056 -1.618 -1.36 2.978 -0.578 -0.485 1.063 -0.54 -0.454 0.993 52 H 1 -0.0818 0.4913 0.8671 0.4953 0.7751 -0.3924 0.8649 -0.3974 0.3067 -0.001 -0.001 0.002 -0.54 -0.507 1.047 -0.193 -0.181 0.374 -0.18 -0.169 0.349 53 H 1 0.5161 0.8266 0.2245 -0.5345 0.1061 0.8385 0.6693 -0.5528 0.4965 -0.0012 -0.0012 0.0024 -0.665 -0.617 1.282 -0.237 -0.22 0.457 -0.222 -0.206 0.428 54 H 1 -0.6198 -0.4246 0.6599 0.35 0.6031 0.7168 0.7024 -0.6752 0.2252 -8.0E-4 -7.0E-4 0.0016 -0.436 -0.398 0.834 -0.156 -0.142 0.298 -0.145 -0.133 0.278 55 H 1 -0.175 0.7449 -0.6439 0.663 -0.3943 -0.6364 0.7279 0.5382 0.4248 -9.0E-4 -8.0E-4 0.0017 -0.455 -0.43 0.885 -0.162 -0.153 0.316 -0.152 -0.143 0.295 56 H 1 0.4291 -0.5952 0.6794 0.7112 -0.2411 -0.6604 0.5568 0.7666 0.3198 -7.0E-4 -7.0E-4 0.0014 -0.375 -0.363 0.738 -0.134 -0.129 0.263 -0.125 -0.121 0.246 57 H 1 -0.243 0.7377 -0.6299 0.8353 -0.171 -0.5225 0.4932 0.6531 0.5746 -0.0011 -0.001 0.0021 -0.573 -0.553 1.126 -0.204 -0.197 0.402 -0.191 -0.185 0.376 58 H 1 -0.0247 0.0164 0.9996 -0.4928 0.8697 -0.0265 0.8698 0.4933 0.0134 -0.0013 -0.0012 0.0025 -0.697 -0.65 1.348 -0.249 -0.232 0.481 -0.233 -0.217 0.45 59 H 1 0.7136 -0.6461 0.2708 -0.0303 0.3578 0.9333 0.6999 0.6743 -0.2358 -0.003 -0.0022 0.0052 -1.579 -1.186 2.765 -0.563 -0.423 0.987 -0.527 -0.396 0.922 60 H 1 -0.0113 0.1705 0.9853 0.782 -0.6126 0.115 0.6232 0.7718 -0.1264 -0.001 -0.001 0.002 -0.557 -0.53 1.087 -0.199 -0.189 0.388 -0.186 -0.177 0.363 61 H 1 -0.2136 -0.0556 0.9753 0.3555 0.9255 0.1306 0.9099 -0.3747 0.1779 -0.0015 -0.0014 0.003 -0.818 -0.758 1.575 -0.292 -0.27 0.562 -0.273 -0.253 0.525 62 H 1 -0.6022 -0.3485 0.7182 0.405 0.6419 0.6511 0.688 -0.683 0.2454 -0.0011 -0.0011 0.0022 -0.596 -0.568 1.164 -0.213 -0.203 0.415 -0.199 -0.19 0.388 63 H 1 0.6657 0.7459 -0.0192 -0.3045 0.295 0.9057 0.6812 -0.5971 0.4235 -0.003 -0.0025 0.0056 -1.618 -1.36 2.978 -0.578 -0.485 1.063 -0.54 -0.454 0.993 64 H 1 0.0818 -0.4913 0.8671 0.4953 0.7751 0.3924 0.8649 -0.3974 -0.3067 -0.001 -0.001 0.002 -0.54 -0.507 1.047 -0.193 -0.181 0.374 -0.18 -0.169 0.349 65 H 1 0.5161 0.8266 -0.2245 0.5345 -0.1061 0.8385 0.6693 -0.5528 -0.4965 -0.0012 -0.0012 0.0024 -0.665 -0.617 1.282 -0.237 -0.22 0.457 -0.222 -0.206 0.428 66 H 1 0.0000 0.0000 -1.6852 1.6852 -178.6538 -176.8263 -187.5538 -0.6692 0.0000 0.0000 2.3575 4.1850 -6.5425 -0.6692 0.0000 0.0000 0.0000 0.0000 -17.9359 0.0000 0.0000 0.3560 0.0000 0.0000 22.4126 -6.1938 -5777.0772 -10777.7597 -1290.6788 63.2090 0.0000 71.9447 0.0000 0.0000 0.0000 -2771.3128 -1220.0757 -2211.3708 0.0000 0.0000 25.5592 (A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|Beta|Orbitals: (B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A) (A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A) GINC-CL003 CPYE 2011-10-19T00:00:00.000 0 PEtAm2Ph2iPr4_epr 0 2 Version=AM64L-G03RevD.02 State=2-B HF=-1464.5112187 S2=0.753499 S2-1=0. S2A=0.750008 RMSD=7.545e-09 Thermal=0. Dipole=0.6630214,0.,0. PG=C02 [C2(P1),X(C26H38N2)] 1 1. 1 1. 2 90. 3 1.73684232 1 135.05269601 2 0. 0 3 1.73684232 1 135.05269601 2 180. 0 4 1.4659593 3 113.72767049 1 191.8320604 0 5 1.4659593 3 113.72767049 1 191.8320604 0 6 1.10302759 4 111.65362189 3 89.3568584 0 6 1.09606785 4 110.19271305 3 -150.7492625 0 7 1.10302759 5 111.65362189 3 89.3568584 0 7 1.09606785 5 110.19271305 3 -150.7492625 0 4 1.43310979 3 122.83135288 1 -6.89759482 0 5 1.43310979 3 122.83135288 1 -6.89759482 0 12 1.41599861 4 118.4781188 3 100.91297891 0 13 1.41599861 5 118.4781188 3 100.91297891 0 14 1.39992186 12 118.59023439 4 179.75868238 0 15 1.39992186 13 118.59023439 5 179.75868238 0 16 1.08695779 14 119.39408766 12 179.71463553 0 17 1.08695779 15 119.39408766 13 179.71463553 0 16 1.39143751 14 121.17082194 12 -0.17394599 0 17 1.39143751 15 121.17082194 13 -0.17394599 0 20 1.08709148 16 120.13069646 14 180.05380982 0 21 1.08709148 17 120.13069646 15 180.05380982 0 20 1.3914502 16 119.77262961 14 0.18905681 0 21 1.3914502 17 119.77262961 15 0.18905681 0 24 1.08701964 20 119.37930582 16 179.77357075 0 25 1.08701964 21 119.37930582 17 179.77357075 0 24 1.40038984 20 121.27195475 16 -0.00753218 0 25 1.40038984 21 121.27195475 17 -0.00753218 0 14 1.52486009 12 121.85395921 4 -0.67509164 0 15 1.52486009 13 121.85395921 5 -0.67509164 0 28 1.52614745 24 119.14136405 20 179.78739131 0 29 1.52614745 25 119.14136405 21 179.78739131 0 30 1.09363323 14 107.11065303 12 3.72025297 0 31 1.09363323 15 107.11065303 13 3.72025297 0 32 1.09333788 28 107.91964593 12 1.01706406 0 33 1.09333788 29 107.91964593 13 1.01706406 0 30 1.54050932 14 112.01850771 12 121.68162018 0 31 1.54050932 15 112.01850771 13 121.68162018 0 30 1.54101913 14 111.36787821 12 -113.29519351 0 31 1.54101913 15 111.36787821 13 -113.29519351 0 32 1.54081512 28 111.67316672 12 118.01918386 0 33 1.54081512 29 111.67316672 13 118.01918386 0 32 1.54137101 28 111.63987041 12 -117.05719122 0 33 1.54137101 29 111.63987041 13 -117.05719122 0 38 1.09672256 30 110.38001343 14 184.23477962 0 38 1.09655188 30 111.79310672 14 64.67243408 0 38 1.09601404 30 111.39592471 14 -55.74002218 0 40 1.09685327 30 110.50189051 14 177.75374743 0 40 1.09527237 30 111.00366601 14 57.8567289 0 40 1.09683926 30 111.51353164 14 -62.46718914 0 42 1.09661038 32 110.37807712 28 182.53903624 0 42 1.09644489 32 111.66081943 28 62.7898969 0 42 1.09509694 32 110.99311608 28 -57.70661541 0 44 1.09671951 32 110.47404567 28 176.40988067 0 44 1.09590299 32 111.39903252 28 56.25150091 0 44 1.096484 32 111.55926088 28 -63.96951106 0 39 1.09672256 31 110.38001343 15 184.23477962 0 39 1.09655188 31 111.79310672 15 64.67243408 0 39 1.09601404 31 111.39592471 15 -55.74002218 0 41 1.09685327 31 110.50189051 15 177.75374743 0 41 1.09527237 31 111.00366601 15 57.8567289 0 41 1.09683926 31 111.51353164 15 -62.46718914 0 43 1.09661038 33 110.37807712 29 182.53903624 0 43 1.09644489 33 111.66081943 29 62.7898969 0 43 1.09509694 33 110.99311608 29 -57.70661541 0 45 1.09671951 33 110.47404567 29 176.40988067 0 45 1.09590299 33 111.39903252 29 56.25150091 0 45 1.096484 33 111.55926088 29 -63.96951106 0 Gaussian 03 19-Oct-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 UB3LYP 6-31+G(d) SP #N ub3lyp/6-31+g* SCF=Tight guess=read geom=modify Prop=epr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2653609999997 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-4.72864 -4.72245 -0.95262 -0.90715 -0.86022 -0.84288 -0.81432 -0.81419 -0.78803 -0.78705 -0.76648 -0.72505 -0.72499 -0.72346 -0.71525 -0.68477 -0.68475 -0.68428 -0.68427 -0.63370 -0.63290 -0.62868 -0.62859 -0.59506 -0.59094 -0.57606 -0.55528 -0.54026 -0.53982 -0.51431 -0.50540 -0.50204 -0.48896 -0.47832 -0.47308 -0.45682 -0.44555 -0.44104 -0.44032 -0.44019 -0.43971 -0.42952 -0.42832 -0.42562 -0.42483 -0.41875 -0.41062 -0.40968 -0.40732 -0.40001 -0.39469 -0.38939 -0.38844 -0.38739 -0.38685 -0.38223 -0.38018 -0.38009 -0.37826 -0.35870 -0.35592 -0.35088 -0.35083 -0.34481 -0.34468 -0.33731 -0.33344 -0.33291 -0.33120 -0.32521 -0.32118 -0.31965 -0.31886 -0.29996 -0.28135 -0.24877 -0.24426 -0.24081 -0.24074 -0.22059 -0.05397 -0.01700 -0.01214 -0.01102 -0.00823 -0.00791 0.00258 0.00401 0.00859 0.00927 0.01528 0.01647 0.02248 0.02312 0.02585 0.02953 0.03592 0.03792 0.03935 0.04643 0.04743 0.04996 0.05176 0.05299 0.05381 0.06005 0.06555 0.06578 0.06782 0.06790 0.07281 0.07290 0.07503 0.07983 0.08303 0.08691 0.08944 0.09283 0.09348 0.09750 0.09895 0.10103 0.10190 0.10522 0.10723 0.10755 0.11001 0.11527 0.11581 0.11635 0.11972 0.12666 0.12836 0.13097 0.13192 0.13629 0.13763 0.13894 0.14075 0.14409 0.15136 0.15159 0.15392 0.15475 0.15588 0.16118 0.16634 0.16908 0.16998 0.17094 0.17129 0.17489 0.17802 0.17842 0.18352 0.18632 0.18831 0.19082 0.19296 0.19405 0.19729 0.19796 0.20028 0.20227 0.20309 0.20534 0.20573 0.20884 0.21204 0.21215 0.21690 0.21731 0.21909 0.22100 0.22422 0.22607 0.22721 0.23085 0.23245 0.23627 0.23638 0.23807 0.24302 0.24524 0.24700 0.24741 0.24946 0.25314 0.25342 0.25740 0.26114 0.26447 0.26478 0.26769 0.26899 0.27075 0.27124 0.27768 0.27796 0.27907 0.27986 0.28363 0.28448 0.28627 0.28749 0.28788 0.28816 0.29311 0.29755 0.29869 0.29999 0.30033 0.30434 0.30574 0.30621 0.31062 0.31466 0.31646 0.31655 0.32023 0.32060 0.32669 0.33143 0.33292 0.33644 0.33713 0.34089 0.34245 0.34655 0.35266 0.35568 0.36181 0.36233 0.36995 0.37015 0.37328 0.38072 0.38175 0.38812 0.39052 0.39200 0.40191 0.40797 0.41035 0.41306 0.41428 0.42299 0.42479 0.42903 0.43975 0.44570 0.45891 0.46274 0.47295 0.47950 0.48492 0.49100 0.50228 0.51683 0.52101 0.52449 0.54470 0.55459 0.59725 0.60570 0.61300 0.61353 0.62576 0.64283 0.66317 0.66417 0.66918 0.68067 0.68523 0.69000 0.69490 0.70135 0.70460 0.70595 0.70909 0.71433 0.71722 0.71954 0.72750 0.73005 0.73202 0.73525 0.74022 0.74439 0.74675 0.75024 0.75589 0.76577 0.76726 0.77398 0.77987 0.78284 0.78497 0.78878 0.79605 0.79695 0.80919 0.80983 0.82338 0.82760 0.83235 0.83290 0.83391 0.83994 0.84121 0.84553 0.84702 0.85272 0.85602 0.86002 0.86870 0.86906 0.87494 0.88870 0.89298 0.89478 0.90065 0.90464 0.90560 0.90816 0.91097 0.91492 0.92213 0.92516 0.93007 0.93118 0.94135 0.95724 0.96012 0.96931 0.97842 0.98022 0.99012 0.99086 1.00242 1.00316 1.00559 1.01281 1.01472 1.01997 1.02255 1.02375 1.02593 1.03466 1.03962 1.04075 1.04752 1.04762 1.05121 1.05842 1.06580 1.06780 1.07210 1.07784 1.08628 1.08885 1.09418 1.09672 1.10229 1.10368 1.10917 1.11394 1.12439 1.12960 1.13116 1.14691 1.16407 1.17141 1.17852 1.18651 1.18726 1.19027 1.19095 1.19499 1.19976 1.21300 1.21387 1.21921 1.22083 1.22721 1.22804 1.23938 1.25160 1.25258 1.26065 1.26265 1.27715 1.27953 1.28457 1.29266 1.30214 1.30998 1.32039 1.34027 1.35851 1.36446 1.37133 1.38686 1.39458 1.39712 1.40306 1.41485 1.42020 1.42287 1.43096 1.43792 1.45434 1.47297 1.47523 1.47948 1.48236 1.48887 1.50984 1.51228 1.51363 1.53246 1.53602 1.56404 1.60937 1.61706 1.62733 1.63008 1.63727 1.64194 1.65277 1.65383 1.66609 1.67042 1.70318 1.71529 1.72992 1.75355 1.78259 1.78387 1.80049 1.80464 1.80826 1.81503 1.81708 1.82140 1.82740 1.82859 1.83853 1.84946 1.87202 1.88635 1.88850 1.89815 1.89987 1.90977 1.91815 1.92251 1.92336 1.93793 1.93926 1.94425 1.95490 1.95946 1.96881 1.97936 1.98737 2.00967 2.02250 2.02788 2.03146 2.04240 2.04929 2.05561 2.05943 2.06278 2.07306 2.08129 2.09763 2.10749 2.11531 2.11559 2.13524 2.13530 2.14176 2.15297 2.16175 2.16380 2.17096 2.18140 2.18395 2.19050 2.20990 2.21457 2.22132 2.22208 2.24055 2.24344 2.24775 2.25334 2.28375 2.28427 2.29398 2.29446 2.29632 2.29721 2.30739 2.31374 2.31968 2.32758 2.32991 2.33565 2.33643 2.34161 2.34351 2.38033 2.38496 2.38565 2.39559 2.40396 2.42911 2.45364 2.45510 2.47260 2.48564 2.50804 2.50863 2.51766 2.52016 2.52232 2.52810 2.58095 2.59344 2.62067 2.62433 2.62841 2.62950 2.64650 2.64746 2.67951 2.67970 2.71441 2.74180 2.74629 2.75403 2.75850 2.76342 2.78359 2.79475 2.81335 2.82442 2.82577 2.83280 2.86137 2.86443 2.86540 2.87245 2.92469 2.95132 2.97340 3.10911 3.11188 3.16760 3.16791 3.41620 3.42306 3.61642 4.24514 4.26439 4.27742 4.28768 4.29100 4.29176 4.31074 4.32740 4.34201 4.35045 4.35066 4.38226 4.38515 4.40413 4.40837 4.45301 4.47806 4.49984 4.50476 4.54455 4.56234 4.61104 4.66662 4.67799 4.69322 4.69402 4.81858 4.84304 2-B. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 P N N C C H H H H C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.986092 -0.086707 -0.086707 -0.071044 -0.071044 0.204825 0.214168 0.204825 0.214168 -0.749855 -0.749855 0.143306 0.143306 -0.526256 -0.526256 0.179576 0.179576 -0.303074 -0.303074 0.178269 0.178269 -0.438924 -0.438924 0.180177 0.180177 0.012201 0.012201 0.353225 0.353225 0.243518 0.243518 0.224366 0.224366 0.224029 0.224029 -0.725892 -0.725892 -0.770369 -0.770369 -0.747363 -0.747363 -0.758095 -0.758095 0.204181 0.209711 0.208330 0.203034 0.223544 0.211756 0.204989 0.208585 0.224501 0.205632 0.210083 0.212528 0.204181 0.209711 0.208330 0.203034 0.223544 0.211756 0.204989 0.208585 0.224501 0.205632 0.210083 0.212528 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 P N N C C H H H H C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.978685 -0.038038 -0.038038 -0.005583 -0.005583 0.010938 0.002541 0.010938 0.002541 0.010905 0.010905 0.012603 0.012603 0.014802 0.014802 0.000135 0.000135 0.004024 0.004024 0.000004 0.000004 0.012686 0.012686 0.000239 0.000239 0.017247 0.017247 0.010093 0.010093 0.002863 0.002863 0.000740 0.000740 0.001113 0.001113 -0.001832 -0.001832 -0.022778 -0.022778 -0.034818 -0.034818 0.012104 0.012104 0.000005 -0.000033 0.000025 0.000045 -0.000248 0.000600 0.000113 0.000245 -0.000137 0.000007 0.000067 -0.000017 0.000005 -0.000033 0.000025 0.000045 -0.000248 0.000600 0.000113 0.000245 -0.000137 0.000007 0.000067 -0.000017 1.00000 0.0 0.0 1.0 -0.0803 0.9968 0.0 0.9968 0.0803 0.0 -1.0649 -0.9892 2.0541 -230.212 -213.847 444.058 -82.145 -76.306 158.451 -76.79 -71.332 148.122 1 P 31 0.052 0.6836 0.728 -0.0801 0.7295 -0.6793 0.9954 0.0229 -0.0927 -0.1861 -0.1737 0.3598 -7.177 -6.699 13.876 -2.561 -2.39 4.951 -2.394 -2.235 4.628 2 N 14 -0.052 -0.6836 0.728 -0.0801 0.7295 0.6793 0.9954 0.0229 0.0927 -0.1861 -0.1737 0.3598 -7.177 -6.699 13.876 -2.561 -2.39 4.951 -2.394 -2.235 4.628 3 N 14 0.9926 -3.0E-4 -0.1216 -0.0336 0.9604 -0.2767 0.1169 0.2787 0.9532 -0.0092 -0.0012 0.0104 -1.232 -0.167 1.399 -0.439 -0.06 0.499 -0.411 -0.056 0.466 4 C 13 0.9926 -3.0E-4 0.1216 -0.0336 0.9604 0.2767 -0.1169 -0.2787 0.9532 -0.0092 -0.0012 0.0104 -1.232 -0.167 1.399 -0.439 -0.06 0.499 -0.411 -0.056 0.466 5 C 13 0.7885 0.5071 -0.348 -0.4027 0.8534 0.3311 0.4649 -0.1209 0.8771 -0.0039 -0.003 0.0069 -2.08 -1.595 3.675 -0.742 -0.569 1.312 -0.694 -0.532 1.226 6 H 1 0.6337 0.7435 0.2139 0.7695 -0.6341 -0.0755 -0.0795 -0.2125 0.9739 -0.0038 -0.0032 0.007 -2.03 -1.687 3.717 -0.724 -0.602 1.326 -0.677 -0.563 1.24 7 H 1 0.7885 0.5071 0.348 -0.4027 0.8534 -0.3311 -0.4649 0.1209 0.8771 -0.0039 -0.003 0.0069 -2.08 -1.595 3.675 -0.742 -0.569 1.312 -0.694 -0.532 1.226 8 H 1 0.6337 0.7435 -0.2139 0.7695 -0.6341 0.0755 0.0795 0.2125 0.9739 -0.0038 -0.0032 0.007 -2.03 -1.687 3.717 -0.724 -0.602 1.326 -0.677 -0.563 1.24 9 H 1 0.3321 0.0501 0.9419 0.934 0.1219 -0.3358 -0.1316 0.9913 -0.0064 -0.0061 -0.0038 0.0098 -0.814 -0.508 1.321 -0.29 -0.181 0.471 -0.271 -0.169 0.441 10 C 13 -0.3321 -0.0501 0.9419 0.934 0.1219 0.3358 -0.1316 0.9913 0.0064 -0.0061 -0.0038 0.0098 -0.814 -0.508 1.321 -0.29 -0.181 0.471 -0.271 -0.169 0.441 11 C 13 0.2335 0.1225 0.9646 0.8932 -0.4191 -0.163 0.3843 0.8996 -0.2073 -0.0046 -0.0043 0.0089 -0.617 -0.578 1.195 -0.22 -0.206 0.426 -0.206 -0.193 0.399 12 C 13 -0.2335 -0.1225 0.9646 0.8932 -0.4191 0.163 0.3843 0.8996 0.2073 -0.0046 -0.0043 0.0089 -0.617 -0.578 1.195 -0.22 -0.206 0.426 -0.206 -0.193 0.399 13 C 13 0.6878 -0.2514 -0.6809 0.7215 0.1336 0.6795 0.0799 0.9586 -0.2732 -0.0017 -0.0014 0.0031 -0.227 -0.193 0.42 -0.081 -0.069 0.15 -0.076 -0.064 0.14 14 C 13 0.6878 -0.2514 0.6809 0.7215 0.1336 -0.6795 0.0799 0.9586 0.2732 -0.0017 -0.0014 0.0031 -0.227 -0.193 0.42 -0.081 -0.069 0.15 -0.076 -0.064 0.14 15 C 13 -0.4468 0.2111 0.8694 0.8359 -0.2479 0.4898 0.3189 0.9455 -0.0657 -9.0E-4 -7.0E-4 0.0016 -0.462 -0.387 0.849 -0.165 -0.138 0.303 -0.154 -0.129 0.283 16 H 1 0.4468 -0.2111 0.8694 0.8359 -0.2479 -0.4898 0.3189 0.9455 0.0657 -9.0E-4 -7.0E-4 0.0016 -0.462 -0.387 0.849 -0.165 -0.138 0.303 -0.154 -0.129 0.283 17 H 1 0.0229 -0.001 0.9997 0.9978 0.0622 -0.0228 -0.0622 0.9981 0.0024 -0.0011 -8.0E-4 0.0019 -0.151 -0.107 0.258 -0.054 -0.038 0.092 -0.05 -0.036 0.086 18 C 13 -0.0229 0.001 0.9997 0.9978 0.0622 0.0228 -0.0622 0.9981 -0.0024 -0.0011 -8.0E-4 0.0019 -0.151 -0.107 0.258 -0.054 -0.038 0.092 -0.05 -0.036 0.086 19 C 13 0.2203 -0.0104 0.9754 0.9733 0.069 -0.2191 -0.0651 0.9976 0.0253 -6.0E-4 -5.0E-4 0.0011 -0.302 -0.273 0.574 -0.108 -0.097 0.205 -0.101 -0.091 0.192 20 H 1 -0.2203 0.0104 0.9754 0.9733 0.069 0.2191 -0.0651 0.9976 -0.0253 -6.0E-4 -5.0E-4 0.0011 -0.302 -0.273 0.574 -0.108 -0.097 0.205 -0.101 -0.091 0.192 21 H 1 0.4784 0.3354 0.8115 0.8506 0.0527 -0.5232 -0.2182 0.9406 -0.2601 -0.0023 -0.002 0.0043 -0.309 -0.269 0.579 -0.11 -0.096 0.206 -0.103 -0.09 0.193 22 C 13 -0.4784 -0.3354 0.8115 0.8506 0.0527 0.5232 -0.2182 0.9406 0.2601 -0.0023 -0.002 0.0043 -0.309 -0.269 0.579 -0.11 -0.096 0.206 -0.103 -0.09 0.193 23 C 13 0.4926 0.225 0.8407 0.7429 0.3944 -0.5409 -0.4533 0.891 0.0272 -0.001 -8.0E-4 0.0017 -0.51 -0.415 0.924 -0.182 -0.148 0.33 -0.17 -0.138 0.308 24 H 1 -0.4926 -0.225 0.8407 0.7429 0.3944 0.5409 -0.4533 0.891 -0.0272 -0.001 -8.0E-4 0.0017 -0.51 -0.415 0.924 -0.182 -0.148 0.33 -0.17 -0.138 0.308 25 H 1 0.48 0.3226 0.8158 0.6279 0.5232 -0.5762 -0.6127 0.7888 0.0486 -0.0058 -0.0036 0.0094 -0.773 -0.485 1.258 -0.276 -0.173 0.449 -0.258 -0.162 0.42 26 C 13 -0.48 -0.3226 0.8158 0.6279 0.5232 0.5762 -0.6127 0.7888 -0.0486 -0.0058 -0.0036 0.0094 -0.773 -0.485 1.258 -0.276 -0.173 0.449 -0.258 -0.162 0.42 27 C 13 -0.479 0.7046 0.5235 0.5574 -0.2165 0.8015 0.6781 0.6758 -0.289 -0.0029 -0.0017 0.0046 -0.388 -0.226 0.613 -0.138 -0.081 0.219 -0.129 -0.075 0.205 28 C 13 -0.479 0.7046 -0.5235 -0.5574 0.2165 0.8015 0.6781 0.6758 0.289 -0.0029 -0.0017 0.0046 -0.388 -0.226 0.613 -0.138 -0.081 0.219 -0.129 -0.075 0.205 29 C 13 0.1238 0.1689 0.9778 0.7973 0.5697 -0.1993 -0.5907 0.8043 -0.0641 -0.0039 -0.0034 0.0074 -0.524 -0.462 0.987 -0.187 -0.165 0.352 -0.175 -0.154 0.329 30 C 13 -0.1238 -0.1689 0.9778 0.7973 0.5697 0.1993 -0.5907 0.8043 0.0641 -0.0039 -0.0034 0.0074 -0.524 -0.462 0.987 -0.187 -0.165 0.352 -0.175 -0.154 0.329 31 C 13 -0.1717 0.7684 0.6166 0.5906 -0.4206 0.6887 0.7885 0.4824 -0.3816 -0.0052 -0.0028 0.008 -2.795 -1.488 4.283 -0.997 -0.531 1.528 -0.932 -0.496 1.429 32 H 1 -0.1717 0.7684 -0.6166 -0.5906 0.4206 0.6887 0.7885 0.4824 0.3816 -0.0052 -0.0028 0.008 -2.795 -1.488 4.283 -0.997 -0.531 1.528 -0.932 -0.496 1.429 33 H 1 0.1282 0.6138 0.7789 0.6326 0.5543 -0.5409 0.7638 -0.5621 0.3173 -0.0062 -0.0041 0.0103 -3.333 -2.178 5.511 -1.189 -0.777 1.967 -1.112 -0.727 1.838 34 H 1 -0.1282 -0.6138 0.7789 0.6326 0.5543 0.5409 0.7638 -0.5621 -0.3173 -0.0062 -0.0041 0.0103 -3.333 -2.178 5.511 -1.189 -0.777 1.967 -1.112 -0.727 1.838 35 H 1 -0.4496 0.7348 0.5079 0.6552 -0.1153 0.7466 0.6072 0.6684 -0.4296 -0.0011 -0.001 0.0021 -0.145 -0.139 0.283 -0.052 -0.049 0.101 -0.048 -0.046 0.095 36 C 13 -0.4496 0.7348 -0.5079 -0.6552 0.1153 0.7466 0.6072 0.6684 0.4296 -0.0011 -0.001 0.0021 -0.145 -0.139 0.283 -0.052 -0.049 0.101 -0.048 -0.046 0.095 37 C 13 -0.5803 0.6744 0.4566 0.4051 -0.2474 0.8802 0.7065 0.6957 -0.1296 -0.0025 -0.0019 0.0044 -0.341 -0.255 0.596 -0.122 -0.091 0.213 -0.114 -0.085 0.199 38 C 13 -0.5803 0.6744 -0.4566 -0.4051 0.2474 0.8802 0.7065 0.6957 0.1296 -0.0025 -0.0019 0.0044 -0.341 -0.255 0.596 -0.122 -0.091 0.213 -0.114 -0.085 0.199 39 C 13 0.6311 0.7547 0.1791 -0.0822 -0.1645 0.9829 0.7713 -0.6351 -0.0417 -0.0026 -0.0017 0.0043 -0.346 -0.227 0.572 -0.123 -0.081 0.204 -0.115 -0.076 0.191 40 C 13 0.6311 0.7547 -0.1791 0.0822 0.1645 0.9829 0.7713 -0.6351 0.0417 -0.0026 -0.0017 0.0043 -0.346 -0.227 0.572 -0.123 -0.081 0.204 -0.115 -0.076 0.191 41 C 13 0.5705 0.8177 0.0771 -0.3648 0.1682 0.9158 0.7359 -0.5505 0.3942 -0.0015 -0.0014 0.0029 -0.205 -0.183 0.388 -0.073 -0.065 0.138 -0.068 -0.061 0.129 42 C 13 0.5705 0.8177 -0.0771 0.3648 -0.1682 0.9158 0.7359 -0.5505 -0.3942 -0.0015 -0.0014 0.0029 -0.205 -0.183 0.388 -0.073 -0.065 0.138 -0.068 -0.061 0.129 43 C 13 -0.1211 0.7256 0.6774 0.6807 -0.4359 0.5887 0.7225 0.5324 -0.4411 -8.0E-4 -8.0E-4 0.0016 -0.446 -0.419 0.866 -0.159 -0.15 0.309 -0.149 -0.14 0.289 44 H 1 -0.5231 0.6324 0.5713 0.646 -0.143 0.7498 0.5559 0.7613 -0.3338 -7.0E-4 -7.0E-4 0.0014 -0.367 -0.354 0.721 -0.131 -0.126 0.257 -0.122 -0.118 0.241 45 H 1 -0.3257 0.7551 0.569 0.8104 -0.087 0.5794 0.487 0.6498 -0.5836 -0.001 -0.001 0.002 -0.554 -0.533 1.087 -0.198 -0.19 0.388 -0.185 -0.178 0.363 46 H 1 0.1278 -0.1435 0.9814 -0.4709 0.862 0.1874 0.8729 0.4861 -0.0426 -0.0013 -0.0012 0.0025 -0.7 -0.647 1.347 -0.25 -0.231 0.481 -0.233 -0.216 0.449 47 H 1 0.7082 -0.6599 -0.2509 0.0408 -0.3166 0.9477 0.7048 0.6814 0.1973 -0.003 -0.0022 0.0051 -1.588 -1.152 2.74 -0.567 -0.411 0.978 -0.53 -0.384 0.914 48 H 1 -0.0495 -0.0941 0.9943 0.7769 -0.6293 -0.0209 0.6277 0.7714 0.1042 -0.001 -0.001 0.002 -0.549 -0.526 1.075 -0.196 -0.188 0.384 -0.183 -0.175 0.359 49 H 1 0.1664 -0.0496 0.9848 0.3897 0.9207 -0.0195 0.9058 -0.387 -0.1725 -0.0016 -0.0014 0.003 -0.833 -0.763 1.596 -0.297 -0.272 0.57 -0.278 -0.254 0.532 50 H 1 0.6539 0.4167 0.6315 -0.3367 -0.5873 0.736 -0.6776 0.6939 0.2438 -0.0011 -0.0011 0.0022 -0.591 -0.562 1.154 -0.211 -0.201 0.412 -0.197 -0.188 0.385 51 H 1 0.6733 0.7391 -0.0188 0.3183 -0.2668 0.9097 0.6674 -0.6185 -0.4148 -0.003 -0.0025 0.0055 -1.613 -1.345 2.958 -0.576 -0.48 1.056 -0.538 -0.449 0.987 52 H 1 -0.062 0.5158 0.8545 0.5069 0.7537 -0.4182 0.8597 -0.4073 0.3082 -0.001 -9.0E-4 0.0019 -0.537 -0.497 1.034 -0.192 -0.177 0.369 -0.179 -0.166 0.345 53 H 1 0.5569 0.8129 0.1703 -0.4976 0.1624 0.852 0.665 -0.5592 0.495 -0.0012 -0.0011 0.0023 -0.653 -0.593 1.246 -0.233 -0.212 0.445 -0.218 -0.198 0.416 54 H 1 0.6455 0.455 -0.6135 0.3149 0.5732 0.7565 0.6958 -0.6815 0.2267 -8.0E-4 -7.0E-4 0.0015 -0.432 -0.39 0.822 -0.154 -0.139 0.293 -0.144 -0.13 0.274 55 H 1 -0.1211 0.7256 -0.6774 0.6807 -0.4359 -0.5887 0.7225 0.5324 0.4411 -8.0E-4 -8.0E-4 0.0016 -0.446 -0.419 0.866 -0.159 -0.15 0.309 -0.149 -0.14 0.289 56 H 1 -0.5231 0.6324 -0.5713 -0.646 0.143 0.7498 0.5559 0.7613 0.3338 -7.0E-4 -7.0E-4 0.0014 -0.367 -0.354 0.721 -0.131 -0.126 0.257 -0.122 -0.118 0.241 57 H 1 -0.3257 0.7551 -0.569 0.8104 -0.087 -0.5794 0.487 0.6498 0.5836 -0.001 -0.001 0.002 -0.554 -0.533 1.087 -0.198 -0.19 0.388 -0.185 -0.178 0.363 58 H 1 -0.1278 0.1435 0.9814 -0.4709 0.862 -0.1874 0.8729 0.4861 0.0426 -0.0013 -0.0012 0.0025 -0.7 -0.647 1.347 -0.25 -0.231 0.481 -0.233 -0.216 0.449 59 H 1 0.7082 -0.6599 0.2509 -0.0408 0.3166 0.9477 0.7048 0.6814 -0.1973 -0.003 -0.0022 0.0051 -1.588 -1.152 2.74 -0.567 -0.411 0.978 -0.53 -0.384 0.914 60 H 1 0.0495 0.0941 0.9943 0.7769 -0.6293 0.0209 0.6277 0.7714 -0.1042 -0.001 -0.001 0.002 -0.549 -0.526 1.075 -0.196 -0.188 0.384 -0.183 -0.175 0.359 61 H 1 -0.1664 0.0496 0.9848 0.3897 0.9207 0.0195 0.9058 -0.387 0.1725 -0.0016 -0.0014 0.003 -0.833 -0.763 1.596 -0.297 -0.272 0.57 -0.278 -0.254 0.532 62 H 1 0.6539 0.4167 -0.6315 0.3367 0.5873 0.736 -0.6776 0.6939 -0.2438 -0.0011 -0.0011 0.0022 -0.591 -0.562 1.154 -0.211 -0.201 0.412 -0.197 -0.188 0.385 63 H 1 0.6733 0.7391 0.0188 -0.3183 0.2668 0.9097 0.6674 -0.6185 0.4148 -0.003 -0.0025 0.0055 -1.613 -1.345 2.958 -0.576 -0.48 1.056 -0.538 -0.449 0.987 64 H 1 0.062 -0.5158 0.8545 0.5069 0.7537 0.4182 0.8597 -0.4073 -0.3082 -0.001 -9.0E-4 0.0019 -0.537 -0.497 1.034 -0.192 -0.177 0.369 -0.179 -0.166 0.345 65 H 1 0.5569 0.8129 -0.1703 0.4976 -0.1624 0.852 0.665 -0.5592 -0.495 -0.0012 -0.0011 0.0023 -0.653 -0.593 1.246 -0.233 -0.212 0.445 -0.218 -0.198 0.416 66 H 1 0.0000 0.0000 -1.7916 1.7916 -183.0456 -182.4621 -193.3051 -0.4384 0.0000 0.0000 3.2253 3.8088 -7.0342 -0.4384 0.0000 0.0000 0.0000 0.0000 -19.7689 0.0000 0.0000 -0.2233 0.0000 0.0000 24.6309 -7.6106 -5976.9950 -11142.1386 -1376.9247 50.7959 0.0000 65.3353 0.0000 0.0000 0.0000 -2861.0065 -1269.6858 -2310.8494 0.0000 0.0000 20.5997 (A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|Beta|Orbitals: (B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A) (A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A) GINC-CL003 CPYE 2011-10-19T00:00:00.000 0 PEtAm2Ph2iPr4_epr 0 2 Version=AM64L-G03RevD.02 State=2-B HF=-1464.5437579 S2=0.753792 S2-1=0. S2A=0.750009 RMSD=9.198e-09 Thermal=0. Dipole=0.7048643,0.,0. PG=C02 [C2(P1),X(C26H38N2)] 1 1. 1 1. 2 90. 3 1.73620623 1 135.0414308 2 0. 0 3 1.73620623 1 135.0414308 2 180. 0 4 1.467487 3 113.92256248 1 191.51215206 0 5 1.467487 3 113.92256248 1 191.51215206 0 6 1.10336739 4 111.3823331 3 90.27947939 0 6 1.09646799 4 110.10909269 3 -149.94569549 0 7 1.10336739 5 111.3823331 3 90.27947939 0 7 1.09646799 5 110.10909269 3 -149.94569549 0 4 1.43415918 3 123.14273703 1 -6.21422721 0 5 1.43415918 3 123.14273703 1 -6.21422721 0 12 1.41746889 4 118.5063848 3 101.24208103 0 13 1.41746889 5 118.5063848 3 101.24208103 0 14 1.4011328 12 118.55144809 4 179.75521267 0 15 1.4011328 13 118.55144809 5 179.75521267 0 16 1.08721803 14 119.49020662 12 179.72106494 0 17 1.08721803 15 119.49020662 13 179.72106494 0 16 1.39303186 14 121.18591763 12 -0.13206989 0 17 1.39303186 15 121.18591763 13 -0.13206989 0 20 1.08746015 16 120.13118188 14 179.9673588 0 21 1.08746015 17 120.13118188 15 179.9673588 0 20 1.39295881 16 119.76530586 14 0.08754001 0 21 1.39295881 17 119.76530586 15 0.08754001 0 24 1.08728761 20 119.28091857 16 179.85366627 0 25 1.08728761 21 119.28091857 17 179.85366627 0 24 1.40168404 20 121.27903696 16 -0.00162253 0 25 1.40168404 21 121.27903696 17 -0.00162253 0 14 1.52544525 12 121.89982182 4 -0.63676563 0 15 1.52544525 13 121.89982182 5 -0.63676563 0 28 1.52651931 24 119.16713366 20 180.08474072 0 29 1.52651931 25 119.16713366 21 180.08474072 0 30 1.09395821 14 107.15545078 12 3.88206727 0 31 1.09395821 15 107.15545078 13 3.88206727 0 32 1.09355212 28 107.90794883 12 1.10563935 0 33 1.09355212 29 107.90794883 13 1.10563935 0 30 1.54174873 14 112.11434225 12 121.87005389 0 31 1.54174873 15 112.11434225 13 121.87005389 0 30 1.54214102 14 111.44850406 12 -113.15925911 0 31 1.54214102 15 111.44850406 13 -113.15925911 0 32 1.54186769 28 111.76236289 12 118.16922218 0 33 1.54186769 29 111.76236289 13 118.16922218 0 32 1.54254195 28 111.70130297 12 -116.96883996 0 33 1.54254195 29 111.70130297 13 -116.96883996 0 38 1.0972974 30 110.28463102 14 184.76051454 0 38 1.09699234 30 111.79295554 14 65.23825031 0 38 1.09652958 30 111.44119181 14 -55.23565737 0 40 1.09741761 30 110.42317185 14 177.30671318 0 40 1.09568962 30 111.08447286 14 57.41985761 0 40 1.09733444 30 111.46574352 14 -62.96458658 0 42 1.09715722 32 110.3127363 28 183.04165378 0 42 1.09691533 32 111.62562964 28 63.32841492 0 42 1.09556145 32 111.06381192 28 -57.240429 0 44 1.09731939 32 110.37772924 28 175.86397947 0 44 1.09641858 32 111.43854778 28 55.74291128 0 44 1.09693873 32 111.56130539 28 -64.54160352 0 39 1.0972974 31 110.28463102 15 184.76051454 0 39 1.09699234 31 111.79295554 15 65.23825031 0 39 1.09652958 31 111.44119181 15 -55.23565737 0 41 1.09741761 31 110.42317185 15 177.30671318 0 41 1.09568962 31 111.08447286 15 57.41985761 0 41 1.09733444 31 111.46574352 15 -62.96458658 0 43 1.09715722 33 110.3127363 29 183.04165378 0 43 1.09691533 33 111.62562964 29 63.32841492 0 43 1.09556145 33 111.06381192 29 -57.240429 0 45 1.09731939 33 110.37772924 29 175.86397947 0 45 1.09641858 33 111.43854778 29 55.74291128 0 45 1.09693873 33 111.56130539 29 -64.54160352 0