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3.95467 3.95470 3.96119 3.98399 3.98520 3.98521 4.06244 4.06377 4.06668 4.06669 4.07440 4.08251 4.08254 4.14366 4.14367 4.15473 4.16528 4.16706 4.16708 4.17743 4.17744 4.19027 4.22505 4.22506 4.25194 4.25356 4.27740 4.27746 4.29722 4.29722 4.31431 4.31432 4.36071 4.36075 4.37040 4.37337 4.37338 4.39297 4.40741 4.40745 4.40995 4.42519 4.42521 4.43416 4.48038 4.49596 4.49597 4.50015 4.50186 4.54100 4.54101 4.54958 4.57185 4.60155 4.60157 4.61456 4.62285 4.62634 4.62796 4.62798 4.63906 4.63907 4.66860 4.66862 4.69886 4.72197 4.72202 4.74142 4.83447 4.83449 4.86819 4.86821 4.88711 4.90389 4.91041 4.92411 4.92412 4.92804 4.92806 4.95266 4.99049 4.99522 4.99523 5.01998 5.04997 5.04998 5.08761 5.08762 5.09913 5.11496 5.14084 5.14372 5.14373 5.19160 5.19165 5.22341 5.22343 5.23871 5.24530 5.26846 5.26848 5.32773 5.32775 5.37266 5.37268 5.38327 5.39441 5.42361 5.42364 5.42996 5.44638 5.48441 5.48442 5.54431 5.54431 5.56443 5.57997 5.57999 5.62333 5.62335 5.65013 5.68588 5.69727 5.69729 5.70725 5.78962 5.78963 5.79165 5.80168 5.82243 5.82244 5.90468 5.90469 5.97771 5.97772 5.99335 6.04523 22.77884 23.23764 23.38364 23.38368 23.45897 23.60819 23.60823 23.66883 23.77156 2-A. -0.0 0.043 0.9991 0.0 0.9991 -0.043 1.0 -0.0 0.0 -0.002 -0.002 0.004 -0.269 -0.269 0.538 -0.096 -0.096 0.192 -0.09 -0.09 0.18 1 C 13 -0.0 0.7346 -0.6785 2.0E-4 0.6785 0.7346 1.0 -1.0E-4 -1.0E-4 -0.0077 -0.0077 0.0155 -1.04 -1.037 2.077 -0.371 -0.37 0.741 -0.347 -0.346 0.693 2 C 13 -0.0011 0.9921 0.1258 0.0476 -0.1256 0.9909 0.9989 0.0071 -0.0471 -0.0422 -0.0338 0.0761 -5.669 -4.537 10.205 -2.023 -1.619 3.642 -1.891 -1.513 3.404 3 C 13 0.0101 0.9914 0.1306 0.8387 -0.0795 0.5387 -0.5445 -0.104 0.8323 -0.0173 -0.0153 0.0326 -2.324 -2.056 4.38 -0.829 -0.734 1.563 -0.775 -0.686 1.461 4 C 13 0.0011 0.3871 0.9221 0.0476 0.921 -0.3867 0.9989 -0.0443 0.0174 -0.0423 -0.0338 0.0761 -5.67 -4.537 10.207 -2.023 -1.619 3.642 -1.891 -1.513 3.405 5 C 13 -0.0089 0.3835 0.9235 0.8387 0.5058 -0.202 -0.5446 0.7727 -0.3262 -0.0173 -0.0153 0.0326 -2.325 -2.056 4.381 -0.829 -0.734 1.563 -0.775 -0.686 1.461 6 C 13 0.0 -0.4897 0.8719 -0.0 0.8719 0.4897 1.0 0.0 -0.0 -0.5194 -0.5194 1.0388 -69.701 -69.698 139.4 -24.871 -24.87 49.741 -23.25 -23.249 46.499 7 C 13 0.0099 -0.6085 0.7935 0.8388 -0.427 -0.3379 0.5444 0.6689 0.5062 -0.0173 -0.0153 0.0326 -2.324 -2.054 4.378 -0.829 -0.733 1.562 -0.775 -0.685 1.46 8 C 13 -0.0011 -0.6049 0.7963 -0.0477 0.7954 0.6042 0.9989 0.0373 0.0297 -0.0423 -0.0338 0.0761 -5.67 -4.536 10.206 -2.023 -1.619 3.642 -1.891 -1.513 3.404 9 C 13 -0.2691 0.888 -0.3729 1.0E-4 0.3872 0.922 0.9631 0.2481 -0.1043 -0.0016 -0.0014 0.0031 -0.879 -0.771 1.65 -0.314 -0.275 0.589 -0.293 -0.257 0.55 10 H 1 -0.2691 -0.1211 0.9555 -1.0E-4 0.9921 0.1257 0.9631 -0.0337 0.267 -0.0016 -0.0014 0.0031 -0.879 -0.771 1.65 -0.314 -0.275 0.589 -0.293 -0.257 0.551 11 H 1 0.2691 0.7668 0.5827 -1.0E-4 -0.605 0.7962 0.9631 -0.2143 -0.1627 -0.0016 -0.0014 0.0031 -0.879 -0.771 1.65 -0.314 -0.275 0.589 -0.293 -0.257 0.551 12 H 1 0.3152 0.356 0.8797 -0.6681 0.7416 -0.0608 0.6741 0.5686 -0.4716 -0.0062 -0.0031 0.0093 -3.334 -1.64 4.974 -1.19 -0.585 1.775 -1.112 -0.547 1.659 13 H 1 0.3144 -0.5668 0.7615 0.6681 0.702 0.2468 0.6744 -0.4312 -0.5994 -0.0062 -0.0031 0.0093 -3.334 -1.636 4.97 -1.19 -0.584 1.774 -1.112 -0.546 1.658 14 H 1 0.2935 0.9236 -0.2465 0.9491 -0.2506 0.191 -0.1146 0.29 0.9501 -0.0106 -0.0081 0.0187 -5.661 -4.31 9.97 -2.02 -1.538 3.558 -1.888 -1.438 3.326 15 H 1 -0.2963 0.8336 0.4662 0.9484 0.1989 0.2471 -0.1133 -0.5153 0.8495 -0.0106 -0.0081 0.0187 -5.662 -4.315 9.977 -2.02 -1.54 3.56 -1.889 -1.439 3.328 16 H 1 0.3144 0.9429 0.11 -0.668 0.1375 0.7313 0.6744 -0.3034 0.6731 -0.0062 -0.0031 0.0093 -3.334 -1.637 4.971 -1.19 -0.584 1.774 -1.112 -0.546 1.658 17 H 1 -0.3152 -0.5838 0.7482 0.6681 0.4234 0.6119 -0.674 0.6927 0.2566 -0.0062 -0.0031 0.0093 -3.335 -1.64 4.975 -1.19 -0.585 1.775 -1.112 -0.547 1.659 18 H 1 -0.2934 0.6753 0.6766 0.9491 0.2907 0.1215 0.1146 -0.6778 0.7263 -0.0106 -0.0081 0.0187 -5.661 -4.31 9.971 -2.02 -1.538 3.558 -1.888 -1.438 3.326 19 H 1 0.2964 0.0131 0.955 0.9483 0.1146 -0.2959 -0.1133 0.9933 0.0215 -0.0106 -0.0081 0.0187 -5.663 -4.316 9.979 -2.021 -1.54 3.561 -1.889 -1.44 3.328 20 H 1 0.2933 -0.2482 0.9232 0.9491 -0.0402 -0.3123 0.1146 0.9679 0.2238 -0.0106 -0.0081 0.0187 -5.661 -4.31 9.97 -2.02 -1.538 3.558 -1.888 -1.438 3.326 21 H 1 0.2966 0.8204 -0.4889 0.9483 -0.3137 0.0488 0.1133 0.4781 0.871 -0.0106 -0.0081 0.0187 -5.662 -4.315 9.977 -2.02 -1.54 3.56 -1.889 -1.439 3.328 22 H 1 -0.3144 0.3763 0.8715 0.668 -0.5646 0.4847 0.6745 0.7346 -0.0739 -0.0062 -0.0031 0.0093 -3.334 -1.637 4.971 -1.19 -0.584 1.774 -1.112 -0.546 1.658 23 H 1 -0.6770 0.0000 0.0001 0.6770 -61.3530 -56.8344 -56.8341 0.0000 0.0001 0.0000 -3.0125 1.5061 1.5064 0.0000 0.0001 0.0000 -7.2665 -1.4444 -3.6480 0.5751 -0.0004 0.0003 0.5746 1.4445 3.6484 -0.0002 -749.1353 -391.7046 -391.6914 -0.0000 0.0014 0.2085 -0.0005 0.4298 0.0006 -180.7696 -180.7663 -130.5655 0.0000 -0.4293 -0.2083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-4-46 HUS21 19-May-2025 0 #uwb97xd/def2TZVPP Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-351.9622032 S2=0.754425 S2-1=0. S2A=0.750015 RMSD=3.853e-09 Dipole=-0.2663656,-0.0000112,-0.0000292 Quadrupole=-2.2396981,1.1197411,1.119957,-0.0000243,-0.0001095,0.0000275 PG=C01 [X(C9H15)] 0 -2.452309 -0.000054 -0.000005 0 -0.926373 -0.000021 0.000008 0 -0.382923 0.175871 -1.434998 0 1.18327 0.172952 -1.431001 0 -0.38293 -1.330636 0.565223 0 1.183211 -1.325801 0.565723 0 1.60234 -0.000058 0.000051 0 1.183221 1.152826 0.86532 0 -0.382972 1.154886 0.869736 0 -2.848917 0.945509 -0.402787 0 -2.848942 -0.124039 1.020264 0 -2.84888 -0.821647 -0.617547 0 -0.769591 1.118471 -1.855559 0 -0.772307 -0.635174 -2.071742 0 1.569569 -0.645406 -2.058168 0 1.572321 1.115512 -1.846311 0 -0.772296 -1.476472 1.586 0 -0.769637 -2.16616 -0.040785 0 1.569542 -1.45977 1.588016 0 1.572195 -2.15675 -0.042955 0 1.569576 2.105093 0.470124 0 1.572203 1.041273 1.889294 0 -0.772292 2.11178 0.485508 0 -0.769749 1.047986 1.896313