6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00000 0.00000 0.00000 0.00162 -0.05474 0.00000 CU 2.47000 0.00000 0.00000 0.00162 -0.05474 0.00000 S 1.23500 0.00000 1.79643 0.20382 -0.03818 0.00000 S 1.23500 0.00000 -1.79643 0.20382 -0.03818 0.00000 N -1.47847 1.24058 0.00000 -0.09895 0.06967 0.00000 N 3.94847 -1.24058 0.00000 -0.09895 0.06967 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00034 -0.01138 0.00000 0.00128 -0.04336 0.00000 CU 2.47034 -0.01138 0.00000 0.00128 -0.04336 0.00000 S 1.27738 -0.00794 1.79643 0.16144 -0.03024 0.00000 S 1.27738 -0.00794 -1.79643 0.16144 -0.03024 0.00000 N -1.49904 1.25506 0.00000 -0.07838 0.05518 0.00000 N 3.92790 -1.22610 0.00000 -0.07838 0.05518 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00066 -0.02226 0.00000 0.00096 -0.03247 0.00000 CU 2.47066 -0.02226 0.00000 0.00096 -0.03247 0.00000 S 1.31790 -0.01553 1.79643 0.12092 -0.02265 0.00000 S 1.31790 -0.01553 -1.79643 0.12092 -0.02265 0.00000 N -1.51872 1.26892 0.00000 -0.05870 0.04133 0.00000 N 3.90822 -1.21224 0.00000 -0.05870 0.04133 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00095 -0.03217 0.00000 0.00067 -0.02256 0.00000 CU 2.47095 -0.03217 0.00000 0.00067 -0.02256 0.00000 S 1.35480 -0.02244 1.79643 0.08402 -0.01574 0.00000 S 1.35480 -0.02244 -1.79643 0.08402 -0.01574 0.00000 N -1.53663 1.28153 0.00000 -0.04079 0.02872 0.00000 N 3.89031 -1.19963 0.00000 -0.04079 0.02872 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00120 -0.04068 0.00000 0.00042 -0.01406 0.00000 CU 2.47120 -0.04068 0.00000 0.00042 -0.01406 0.00000 S 1.38647 -0.02837 1.79643 0.05235 -0.00981 0.00000 S 1.38647 -0.02837 -1.79643 0.05235 -0.00981 0.00000 N -1.55200 1.29235 0.00000 -0.02542 0.01789 0.00000 N 3.87494 -1.18881 0.00000 -0.02542 0.01789 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00140 -0.04740 0.00000 0.00022 -0.00733 0.00000 CU 2.47140 -0.04740 0.00000 0.00022 -0.00733 0.00000 S 1.41151 -0.03306 1.79643 0.02731 -0.00511 0.00000 S 1.41151 -0.03306 -1.79643 0.02731 -0.00511 0.00000 N -1.56416 1.30091 0.00000 -0.01326 0.00933 0.00000 N 3.86278 -1.18025 0.00000 -0.01326 0.00933 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00154 -0.05206 0.00000 0.00008 -0.00268 0.00000 CU 2.47154 -0.05206 0.00000 0.00008 -0.00268 0.00000 S 1.42884 -0.03631 1.79643 0.00998 -0.00187 0.00000 S 1.42884 -0.03631 -1.79643 0.00998 -0.00187 0.00000 N -1.57258 1.30684 0.00000 -0.00484 0.00341 0.00000 N 3.85436 -1.17432 0.00000 -0.00484 0.00341 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00161 -0.05444 0.00000 0.00001 -0.00030 0.00000 CU 2.47161 -0.05444 0.00000 0.00001 -0.00030 0.00000 S 1.43770 -0.03797 1.79643 0.00112 -0.00021 0.00000 S 1.43770 -0.03797 -1.79643 0.00112 -0.00021 0.00000 N -1.57688 1.30986 0.00000 -0.00054 0.00038 0.00000 N 3.85006 -1.17130 0.00000 -0.00054 0.00038 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00161 -0.05444 0.00000 -0.00323 0.10918 0.00000 CU 2.47161 -0.05444 0.00000 -0.00323 0.10918 0.00000 S 1.43770 -0.03797 1.79643 -0.40652 0.07615 0.00000 S 1.43770 -0.03797 -1.79643 -0.40652 0.07615 0.00000 N -1.57688 1.30986 0.00000 0.19736 -0.13895 0.00000 N 3.85006 -1.17130 0.00000 0.19736 -0.13895 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00154 -0.05206 0.00000 -0.00316 0.10680 0.00000 CU 2.47154 -0.05206 0.00000 -0.00316 0.10680 0.00000 S 1.42884 -0.03631 1.79643 -0.39766 0.07449 0.00000 S 1.42884 -0.03631 -1.79643 -0.39766 0.07449 0.00000 N -1.57258 1.30684 0.00000 0.19306 -0.13592 0.00000 N 3.85436 -1.17432 0.00000 0.19306 -0.13592 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00140 -0.04740 0.00000 -0.00302 0.10214 0.00000 CU 2.47140 -0.04740 0.00000 -0.00302 0.10214 0.00000 S 1.41151 -0.03306 1.79643 -0.38033 0.07124 0.00000 S 1.41151 -0.03306 -1.79643 -0.38033 0.07124 0.00000 N -1.56416 1.30091 0.00000 0.18464 -0.13000 0.00000 N 3.86278 -1.18025 0.00000 0.18464 -0.13000 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00120 -0.04068 0.00000 -0.00282 0.09542 0.00000 CU 2.47120 -0.04068 0.00000 -0.00282 0.09542 0.00000 S 1.38647 -0.02837 1.79643 -0.35529 0.06655 0.00000 S 1.38647 -0.02837 -1.79643 -0.35529 0.06655 0.00000 N -1.55200 1.29235 0.00000 0.17248 -0.12144 0.00000 N 3.87494 -1.18881 0.00000 0.17248 -0.12144 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00095 -0.03217 0.00000 -0.00257 0.08691 0.00000 CU 2.47095 -0.03217 0.00000 -0.00257 0.08691 0.00000 S 1.35480 -0.02244 1.79643 -0.32362 0.06062 0.00000 S 1.35480 -0.02244 -1.79643 -0.32362 0.06062 0.00000 N -1.53663 1.28153 0.00000 0.15711 -0.11061 0.00000 N 3.89031 -1.19963 0.00000 0.15711 -0.11061 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00066 -0.02226 0.00000 -0.00228 0.07700 0.00000 CU 2.47066 -0.02226 0.00000 -0.00228 0.07700 0.00000 S 1.31790 -0.01553 1.79643 -0.28672 0.05371 0.00000 S 1.31790 -0.01553 -1.79643 -0.28672 0.05371 0.00000 N -1.51872 1.26892 0.00000 0.13920 -0.09800 0.00000 N 3.90822 -1.21224 0.00000 0.13920 -0.09800 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00034 -0.01138 0.00000 -0.00196 0.06612 0.00000 CU 2.47034 -0.01138 0.00000 -0.00196 0.06612 0.00000 S 1.27738 -0.00794 1.79643 -0.24620 0.04612 0.00000 S 1.27738 -0.00794 -1.79643 -0.24620 0.04612 0.00000 N -1.49904 1.25506 0.00000 0.11952 -0.08415 0.00000 N 3.92790 -1.22610 0.00000 0.11952 -0.08415 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU 0.00000 0.00000 0.00000 -0.00162 0.05474 0.00000 CU 2.47000 0.00000 0.00000 -0.00162 0.05474 0.00000 S 1.23500 0.00000 1.79643 -0.20382 0.03818 0.00000 S 1.23500 0.00000 -1.79643 -0.20382 0.03818 0.00000 N -1.47847 1.24058 0.00000 0.09895 -0.06967 0.00000 N 3.94847 -1.24058 0.00000 0.09895 -0.06967 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00034 0.01138 0.00000 -0.00128 0.04336 0.00000 CU 2.46966 0.01138 0.00000 -0.00128 0.04336 0.00000 S 1.19262 0.00794 1.79643 -0.16144 0.03024 0.00000 S 1.19262 0.00794 -1.79643 -0.16144 0.03024 0.00000 N -1.45790 1.22610 0.00000 0.07838 -0.05518 0.00000 N 3.96904 -1.25506 0.00000 0.07838 -0.05518 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00066 0.02226 0.00000 -0.00096 0.03247 0.00000 CU 2.46934 0.02226 0.00000 -0.00096 0.03247 0.00000 S 1.15210 0.01553 1.79643 -0.12092 0.02265 0.00000 S 1.15210 0.01553 -1.79643 -0.12092 0.02265 0.00000 N -1.43822 1.21224 0.00000 0.05870 -0.04133 0.00000 N 3.98872 -1.26892 0.00000 0.05870 -0.04133 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00095 0.03217 0.00000 -0.00067 0.02256 0.00000 CU 2.46905 0.03217 0.00000 -0.00067 0.02256 0.00000 S 1.11520 0.02244 1.79643 -0.08402 0.01574 0.00000 S 1.11520 0.02244 -1.79643 -0.08402 0.01574 0.00000 N -1.42031 1.19963 0.00000 0.04079 -0.02872 0.00000 N 4.00663 -1.28153 0.00000 0.04079 -0.02872 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00120 0.04068 0.00000 -0.00042 0.01406 0.00000 CU 2.46880 0.04068 0.00000 -0.00042 0.01406 0.00000 S 1.08353 0.02837 1.79643 -0.05235 0.00981 0.00000 S 1.08353 0.02837 -1.79643 -0.05235 0.00981 0.00000 N -1.40494 1.18881 0.00000 0.02542 -0.01789 0.00000 N 4.02200 -1.29235 0.00000 0.02542 -0.01789 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00140 0.04740 0.00000 -0.00022 0.00733 0.00000 CU 2.46860 0.04740 0.00000 -0.00022 0.00733 0.00000 S 1.05849 0.03306 1.79643 -0.02731 0.00511 0.00000 S 1.05849 0.03306 -1.79643 -0.02731 0.00511 0.00000 N -1.39278 1.18025 0.00000 0.01326 -0.00933 0.00000 N 4.03416 -1.30091 0.00000 0.01326 -0.00933 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00154 0.05206 0.00000 -0.00008 0.00268 0.00000 CU 2.46846 0.05206 0.00000 -0.00008 0.00268 0.00000 S 1.04116 0.03631 1.79643 -0.00998 0.00187 0.00000 S 1.04116 0.03631 -1.79643 -0.00998 0.00187 0.00000 N -1.38436 1.17432 0.00000 0.00484 -0.00341 0.00000 N 4.04258 -1.30684 0.00000 0.00484 -0.00341 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00161 0.05444 0.00000 -0.00001 0.00030 0.00000 CU 2.46839 0.05444 0.00000 -0.00001 0.00030 0.00000 S 1.03230 0.03797 1.79643 -0.00112 0.00021 0.00000 S 1.03230 0.03797 -1.79643 -0.00112 0.00021 0.00000 N -1.38006 1.17130 0.00000 0.00054 -0.00038 0.00000 N 4.04688 -1.30986 0.00000 0.00054 -0.00038 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00161 0.05444 0.00000 0.00323 -0.10918 0.00000 CU 2.46839 0.05444 0.00000 0.00323 -0.10918 0.00000 S 1.03230 0.03797 1.79643 0.40652 -0.07615 0.00000 S 1.03230 0.03797 -1.79643 0.40652 -0.07615 0.00000 N -1.38006 1.17130 0.00000 -0.19736 0.13895 0.00000 N 4.04688 -1.30986 0.00000 -0.19736 0.13895 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00154 0.05206 0.00000 0.00316 -0.10680 0.00000 CU 2.46846 0.05206 0.00000 0.00316 -0.10680 0.00000 S 1.04116 0.03631 1.79643 0.39766 -0.07449 0.00000 S 1.04116 0.03631 -1.79643 0.39766 -0.07449 0.00000 N -1.38436 1.17432 0.00000 -0.19306 0.13592 0.00000 N 4.04258 -1.30684 0.00000 -0.19306 0.13592 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00140 0.04740 0.00000 0.00302 -0.10214 0.00000 CU 2.46860 0.04740 0.00000 0.00302 -0.10214 0.00000 S 1.05849 0.03306 1.79643 0.38033 -0.07124 0.00000 S 1.05849 0.03306 -1.79643 0.38033 -0.07124 0.00000 N -1.39278 1.18025 0.00000 -0.18464 0.13000 0.00000 N 4.03416 -1.30091 0.00000 -0.18464 0.13000 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00120 0.04068 0.00000 0.00282 -0.09542 0.00000 CU 2.46880 0.04068 0.00000 0.00282 -0.09542 0.00000 S 1.08353 0.02837 1.79643 0.35529 -0.06655 0.00000 S 1.08353 0.02837 -1.79643 0.35529 -0.06655 0.00000 N -1.40494 1.18881 0.00000 -0.17248 0.12144 0.00000 N 4.02200 -1.29235 0.00000 -0.17248 0.12144 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00095 0.03217 0.00000 0.00257 -0.08691 0.00000 CU 2.46905 0.03217 0.00000 0.00257 -0.08691 0.00000 S 1.11520 0.02244 1.79643 0.32362 -0.06062 0.00000 S 1.11520 0.02244 -1.79643 0.32362 -0.06062 0.00000 N -1.42031 1.19963 0.00000 -0.15711 0.11061 0.00000 N 4.00663 -1.28153 0.00000 -0.15711 0.11061 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00066 0.02226 0.00000 0.00228 -0.07700 0.00000 CU 2.46934 0.02226 0.00000 0.00228 -0.07700 0.00000 S 1.15210 0.01553 1.79643 0.28672 -0.05371 0.00000 S 1.15210 0.01553 -1.79643 0.28672 -0.05371 0.00000 N -1.43822 1.21224 0.00000 -0.13920 0.09800 0.00000 N 3.98872 -1.26892 0.00000 -0.13920 0.09800 0.00000 6 10 Bu, Cu-63 obs. 216.00 cm-1, calc. 216.01 cm-1 CU -0.00034 0.01138 0.00000 0.00196 -0.06612 0.00000 CU 2.46966 0.01138 0.00000 0.00196 -0.06612 0.00000 S 1.19262 0.00794 1.79643 0.24620 -0.04612 0.00000 S 1.19262 0.00794 -1.79643 0.24620 -0.04612 0.00000 N -1.45790 1.22610 0.00000 -0.11952 0.08415 0.00000 N 3.96904 -1.25506 0.00000 -0.11952 0.08415 0.00000