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3.93099 3.94600 3.94608 3.96004 3.96802 3.96812 3.99799 4.01531 4.01537 4.02649 4.02660 4.03680 4.05076 4.05081 4.06209 4.06621 4.06629 4.09154 4.09323 4.09332 4.13302 4.14141 4.14143 4.14857 4.19863 4.19894 4.21209 4.23263 4.23268 4.24507 4.25989 4.27559 4.27581 4.28740 4.29479 4.29484 4.30273 4.30760 4.30764 4.36637 4.36646 4.36747 4.36760 4.38030 4.39100 4.39106 4.40962 4.42577 4.42584 4.42823 4.45636 4.45643 4.48591 4.48595 4.48704 4.50889 4.56599 4.58033 4.58037 4.60997 4.63752 4.64159 4.64162 4.68125 4.68133 4.69914 4.70015 4.70025 4.75604 4.75610 4.76851 4.76865 4.79431 4.83413 4.84693 4.84715 4.85140 4.88063 4.88289 4.92747 4.92751 4.95803 4.95817 4.96858 5.00186 5.00192 5.01785 5.07856 5.07866 5.10793 5.10803 5.11403 5.12927 5.15745 5.15751 5.20757 5.20773 5.23282 5.23297 5.25445 5.25457 5.28970 5.29010 5.29661 5.29706 5.34719 5.36116 5.36189 5.37959 5.37971 5.40932 5.40938 5.43547 5.43558 5.43636 5.46047 5.50914 5.52866 5.52870 5.55713 5.62215 5.62775 5.63267 5.63278 5.66746 5.66752 5.68145 5.70765 5.70781 5.73248 5.74454 5.74475 5.76751 5.87127 5.87135 5.94216 5.99195 5.99216 6.00034 22.78102 23.40960 23.40963 23.46651 23.58367 23.58383 23.59286 23.74461 23.87964 2-A. -0.0027 0.4399 0.898 0.9303 -0.3283 0.1636 0.3668 0.8359 -0.4083 -0.0285 -0.0054 0.0339 -3.822 -0.721 4.543 -1.364 -0.257 1.621 -1.275 -0.241 1.516 1 C 13 1.0 -0.0 4.0E-4 -4.0E-4 0.1353 0.9908 1.0E-4 0.9908 -0.1353 -0.1439 0.0719 0.072 -19.31 9.652 9.658 -6.89 3.444 3.446 -6.441 3.22 3.221 2 C 13 0.0021 -0.5569 0.8305 0.9308 0.3047 0.2019 -0.3655 0.7726 0.519 -0.0285 -0.0054 0.0339 -3.827 -0.723 4.55 -1.365 -0.258 1.624 -1.276 -0.241 1.518 3 C 13 0.8811 -0.3909 -0.2663 0.0022 -0.5596 0.8287 0.473 0.7307 0.4922 -0.0056 -2.0E-4 0.0057 -0.745 -0.025 0.77 -0.266 -0.009 0.275 -0.249 -0.008 0.257 4 C 13 0.0027 0.9977 0.0677 0.9305 0.0222 -0.3657 0.3664 -0.064 0.9283 -0.0285 -0.0054 0.0339 -3.826 -0.724 4.55 -1.365 -0.258 1.624 -1.276 -0.242 1.518 5 C 13 0.8817 -0.0355 0.4705 0.0036 0.9977 0.0684 -0.4718 -0.0586 0.8798 -0.0056 -2.0E-4 0.0058 -0.747 -0.026 0.773 -0.266 -0.009 0.276 -0.249 -0.009 0.258 6 C 13 -1.0E-4 0.4687 0.8834 2.0E-4 0.8834 -0.4687 1.0 -2.0E-4 2.0E-4 -0.2386 -0.2386 0.4773 -32.023 -32.021 64.044 -11.427 -11.426 22.853 -10.682 -10.681 21.363 7 C 13 0.8811 0.4264 -0.2045 -0.0032 0.4377 0.8991 -0.4729 0.7916 -0.3871 -0.0056 -2.0E-4 0.0057 -0.745 -0.025 0.77 -0.266 -0.009 0.275 -0.249 -0.008 0.257 8 C 13 0.1071 0.8487 0.5178 0.9572 0.0528 -0.2846 0.2689 -0.5262 0.8067 -0.006 -3.0E-4 0.0063 -3.219 -0.153 3.372 -1.149 -0.055 1.203 -1.074 -0.051 1.125 9 H 1 -0.1064 -0.1091 0.9883 0.9577 0.256 0.1314 -0.2673 0.9605 0.0773 -0.006 -3.0E-4 0.0063 -3.205 -0.159 3.364 -1.144 -0.057 1.201 -1.069 -0.053 1.122 10 H 1 -0.1063 0.9102 -0.4003 0.9579 -0.0142 -0.2868 0.2667 0.414 0.8703 -0.006 -3.0E-4 0.0063 -3.208 -0.159 3.367 -1.145 -0.057 1.201 -1.07 -0.053 1.123 11 H 1 -0.1073 -0.0231 0.994 0.9573 -0.2723 0.0971 0.2684 0.9619 0.0513 -0.006 -3.0E-4 0.0063 -3.22 -0.153 3.373 -1.149 -0.055 1.204 -1.074 -0.051 1.125 12 H 1 -0.0695 0.7973 -0.5996 0.9527 -0.1253 -0.277 0.296 0.5905 0.7508 -0.0044 -0.0017 0.0061 -2.336 -0.918 3.254 -0.834 -0.328 1.161 -0.779 -0.306 1.085 13 H 1 -0.0696 -0.2393 0.9684 0.9528 -0.3035 -0.0065 0.2955 0.9223 0.2491 -0.0044 -0.0017 0.0061 -2.345 -0.914 3.258 -0.837 -0.326 1.163 -0.782 -0.305 1.087 14 H 1 -0.1072 0.8726 -0.4766 0.9574 0.2199 0.1873 -0.2682 0.4362 0.859 -0.006 -3.0E-4 0.0063 -3.218 -0.153 3.372 -1.148 -0.055 1.203 -1.074 -0.051 1.125 15 H 1 0.1067 0.8015 0.5884 0.9578 -0.2417 0.1555 -0.2669 -0.547 0.7934 -0.006 -3.0E-4 0.0063 -3.206 -0.159 3.364 -1.144 -0.057 1.2 -1.069 -0.053 1.122 16 H 1 -0.0692 0.9585 -0.2766 0.9528 0.1456 0.2664 -0.2956 0.2451 0.9233 -0.0044 -0.0017 0.0061 -2.342 -0.915 3.257 -0.836 -0.326 1.162 -0.781 -0.305 1.086 17 H 1 0.0697 0.9177 0.391 0.9526 -0.1776 0.2471 -0.2962 -0.3553 0.8866 -0.0044 -0.0017 0.0061 -2.337 -0.919 3.255 -0.834 -0.328 1.162 -0.78 -0.306 1.086 18 H 1 -0.0701 0.1203 0.9903 0.9527 0.3023 0.0307 -0.2957 0.9456 -0.1358 -0.0044 -0.0017 0.0061 -2.336 -0.918 3.254 -0.834 -0.328 1.161 -0.779 -0.306 1.086 19 H 1 0.0697 0.7188 0.6917 0.9529 0.1572 -0.2593 -0.2951 0.6772 -0.674 -0.0044 -0.0017 0.0061 -2.343 -0.914 3.257 -0.836 -0.326 1.162 -0.782 -0.305 1.087 20 H 1 -3.0E-4 0.9072 -0.4206 -2.0E-4 0.4206 0.9072 1.0 4.0E-4 0.0 -0.4259 -0.4259 0.8517 -57.149 -57.147 114.295 -20.392 -20.391 40.783 -19.063 -19.062 38.125 21 C 13 -1.0E-4 0.4473 0.8944 0.9696 0.2188 -0.1093 -0.2446 0.8672 -0.4338 -0.0545 -0.0024 0.0569 -29.092 -1.292 30.384 -10.381 -0.461 10.842 -9.704 -0.431 10.135 22 H 1 2.0E-4 -0.5508 0.8346 0.9697 -0.2037 -0.1346 0.2442 0.8094 0.5341 -0.0545 -0.0024 0.0569 -29.089 -1.295 30.384 -10.38 -0.462 10.842 -9.703 -0.432 10.135 23 H 1 -0.8089 -0.0001 0.0000 0.8089 -62.3274 -56.8552 -56.8558 -0.0005 -0.0007 -0.0003 -3.6479 1.8243 1.8237 -0.0005 -0.0007 -0.0003 -15.2179 -0.8898 -4.6747 -0.4434 -0.0031 -0.0012 -0.4419 0.8900 4.6726 -0.0009 -798.6785 -421.5433 -421.4267 -0.0143 -0.0068 -0.1396 -0.0054 -0.4697 0.0035 -186.3288 -186.3077 -140.4892 0.0015 0.4726 0.1326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-9-29 HUS21 19-May-2025 0 #uwb97xd/def2TZVPP Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-351.8112821 S2=0.782673 S2-1=0. S2A=0.750243 RMSD=8.751e-09 Dipole=-0.3182493,0.0000496,-0.0000038 Quadrupole=-2.7121318,1.3562915,1.3558403,0.0003606,0.0005142,-0.0002033 PG=C01 [X(C9H15)] 0 0.346912 -1.382428 0.682519 0 0.491673 -0.000085 -0.000002 0 0.34667 1.282763 0.855568 0 -1.204215 1.272301 0.843192 0 0.346282 0.099876 -1.538767 0 -1.204497 0.093861 -1.523024 0 -1.21599 -0.000169 0.000333 0 -1.203732 -1.366523 0.680523 0 0.805039 -1.408772 1.683382 0 0.797763 -2.193195 0.089446 0 0.798153 1.175679 1.854086 0 0.803989 2.162576 0.376979 0 -1.673507 1.157037 1.832168 0 -1.666963 2.13898 0.346884 0 0.804215 -0.753825 -2.062087 0 0.796969 1.018798 -1.944641 0 -1.667541 -0.768846 -2.025941 0 -1.673671 1.008349 -1.917005 0 -1.673098 -2.165189 0.085993 0 -1.666084 -1.370609 1.679423 0 2.699147 0.000205 -0.000089 0 2.934131 0.955508 -0.477945 0 2.933366 -0.891479 -0.5885 0 2.933733 -0.063808 1.066239