# Input file for OCA impurity solver. l= 2 J= 0.79 Eimp= [-33.428014434200001, -33.954349614199998] c= 0.0 mOCA= 0.001 Eoca= 1.0 2 4 6 246 0 # Number of baths it's degeneracy and number of local valence and local core states # N0 N1 Mtot deg Eatom #b #b #f #f 0 1.00 3.00 4 2 -4.7400 3 2 0 0 2.00 x 63 2.00 x 64 2.00 x 82 2.00 x 71 4.00 x 68 # S 2.0 Eatom= -140.031063645 1 1.00 3.00 4 2 -4.7400 3 2 0 0 2.00 x 63 2.00 x 65 2.00 x 83 2.00 x 67 4.00 x 69 # S 2.0 Eatom= -140.031063596 2 2.00 2.00 4 2 -4.7400 2 3 0 0 2.00 x 91 2.00 x 76 2.00 x 63 2.00 x 65 4.00 x 77 # S 2.0 Eatom= -139.504728416 3 2.00 2.00 4 4 -4.7400 2 4 0 0 4.00 x 89 4.00 x 81 4.00 x 78 4.00 x 79 4.00 x 66 4.00 x 63 # S 2.0 Eatom= -139.504728396 4 1.00 3.00 4 4 -3.1832 4 3 0 0 4.00 x 70 4.00 x 65 2.00 x 82 2.00 x 109 2.00 x 71 8.00 x 80 2.00 x 95 # S 1.5 Eatom= -138.474213707 5 1.00 3.00 4 2 -3.1832 3 2 0 0 2.00 x 70 2.00 x 64 2.00 x 83 2.00 x 72 4.00 x 90 # S 1.5 Eatom= -138.474213697 6 1.00 3.00 4 4 -3.0925 3 3 0 0 4.00 x 110 4.00 x 73 4.00 x 66 4.00 x 88 4.00 x 75 4.00 x 69 # S 1.5 Eatom= -138.383542111 7 0.00 4.00 4 6 -2.5079 8 1 0 0 4.00 x 80 4.00 x 90 2.00 x 95 2.00 x 67 4.00 x 68 4.00 x 69 2.00 x 71 2.00 x 72 12.00 x 85 # S 1.0 Eatom= -138.32533516 8 1.00 3.00 4 4 -2.9111 3 3 0 0 4.00 x 66 4.00 x 84 4.00 x 109 4.00 x 86 4.00 x 95 4.00 x 68 # S 1.5 Eatom= -138.202199034 9 1.00 3.00 4 2 -2.8205 3 2 0 0 2.00 x 110 2.00 x 87 2.00 x 65 2.00 x 67 4.00 x 93 # S 1.5 Eatom= -138.111527445 10 1.00 3.00 4 2 -2.6642 3 2 0 0 2.00 x 70 2.00 x 110 2.00 x 74 2.00 x 72 4.00 x 88 # S 1.0 Eatom= -137.9552637 11 2.00 2.00 4 2 -3.1832 2 3 0 0 2.00 x 94 2.00 x 91 2.00 x 70 2.00 x 64 4.00 x 101 # S 1.5 Eatom= -137.947878517 12 1.00 3.00 4 4 -2.5735 2 2 0 0 8.00 x 73 4.00 x 109 4.00 x 95 8.00 x 80 # S 1.0 Eatom= -137.86459217 13 2.00 2.00 4 4 -3.0925 2 4 0 0 4.00 x 96 4.00 x 116 4.00 x 73 4.00 x 66 4.00 x 97 4.00 x 77 # S 1.5 Eatom= -137.857206931 14 2.00 2.00 4 8 -3.0925 3 5 0 0 4.00 x 89 4.00 x 115 8.00 x 100 8.00 x 73 4.00 x 79 8.00 x 65 8.00 x 98 4.00 x 107 # S 1.5 Eatom= -137.857206918 15 2.00 2.00 4 4 -3.0925 2 4 0 0 4.00 x 112 4.00 x 108 4.00 x 78 4.00 x 74 4.00 x 66 4.00 x 99 # S 1.5 Eatom= -137.857206911 16 1.00 3.00 4 4 -2.5079 3 3 0 0 4.00 x 104 4.00 x 77 4.00 x 101 4.00 x 80 4.00 x 68 4.00 x 92 # S 1.0 Eatom= -137.79899998 17 0.00 4.00 4 6 -1.8983 6 1 0 0 4.00 x 80 4.00 x 86 4.00 x 88 4.00 x 93 4.00 x 95 4.00 x 75 12.00 x 85 # S 0.5 Eatom= -137.715713623 18 1.00 3.00 4 4 -2.4173 3 3 0 0 4.00 x 79 4.00 x 105 4.00 x 107 4.00 x 103 4.00 x 75 4.00 x 67 # S 1.0 Eatom= -137.70832837 19 1.00 3.00 4 4 -2.3922 3 3 0 0 4.00 x 110 4.00 x 73 4.00 x 84 4.00 x 90 4.00 x 75 4.00 x 93 # S 1.0 Eatom= -137.683249034 20 2.00 2.00 4 4 -2.9111 2 4 0 0 4.00 x 113 4.00 x 81 4.00 x 102 4.00 x 111 4.00 x 64 4.00 x 84 # S 1.5 Eatom= -137.67586383 21 1.00 3.00 4 2 -2.3015 3 2 0 0 2.00 x 87 2.00 x 74 2.00 x 109 4.00 x 86 2.00 x 95 # S 1.0 Eatom= -137.592577497 22 2.00 2.00 4 2 -2.8205 2 3 0 0 2.00 x 116 2.00 x 76 2.00 x 87 2.00 x 65 4.00 x 106 # S 1.5 Eatom= -137.585192265 23 2.00 2.00 4 2 -2.6642 2 3 0 0 2.00 x 94 2.00 x 116 2.00 x 70 4.00 x 97 2.00 x 74 # S 1.0 Eatom= -137.42892852 24 2.00 2.00 4 8 -2.6642 3 5 0 0 4.00 x 112 4.00 x 113 8.00 x 100 8.00 x 70 4.00 x 102 8.00 x 73 8.00 x 98 4.00 x 99 # S 1.0 Eatom= -137.428928507 25 1.00 3.00 4 4 -1.9890 3 3 0 0 4.00 x 102 4.00 x 105 4.00 x 99 4.00 x 103 4.00 x 72 4.00 x 75 # S 0.5 Eatom= -137.280049959 26 2.00 2.00 4 2 -2.5079 2 3 0 0 2.00 x 94 2.00 x 76 4.00 x 104 2.00 x 82 2.00 x 109 # S 1.0 Eatom= -137.2726648 27 1.00 3.00 4 4 -1.8983 3 3 0 0 4.00 x 104 4.00 x 97 4.00 x 106 4.00 x 86 4.00 x 80 4.00 x 92 # S 0.5 Eatom= -137.189378443 28 1.00 3.00 4 4 -1.8732 3 3 0 0 4.00 x 78 4.00 x 98 4.00 x 123 4.00 x 103 4.00 x 88 4.00 x 69 # S 1.0 Eatom= -137.164299037 29 2.00 2.00 4 4 -2.3922 2 4 0 0 4.00 x 96 4.00 x 116 4.00 x 73 4.00 x 106 4.00 x 84 4.00 x 101 # S 1.0 Eatom= -137.156913854 30 1.00 3.00 4 4 -1.6919 3 3 0 0 4.00 x 78 4.00 x 111 4.00 x 122 4.00 x 86 4.00 x 68 4.00 x 117 # S 1.0 Eatom= -136.98295596 31 2.00 2.00 4 4 -2.1202 2 4 0 0 4.00 x 115 4.00 x 108 4.00 x 111 4.00 x 107 4.00 x 84 4.00 x 87 # S 1.0 Eatom= -136.884899167 32 3.00 1.00 4 2 -2.5986 1 3 0 0 2.00 x 120 4.00 x 81 2.00 x 114 4.00 x 108 # S 1.0 Eatom= -136.837001138 33 2.00 2.00 4 4 -2.0546 2 4 0 0 4.00 x 81 4.00 x 100 4.00 x 110 4.00 x 105 4.00 x 83 4.00 x 123 # S 1.0 Eatom= -136.819307005 34 2.00 2.00 4 2 -1.8983 1 2 0 0 4.00 x 96 4.00 x 104 4.00 x 109 # S 0.5 Eatom= -136.663043263 35 3.00 1.00 4 4 -2.4173 1 5 0 0 4.00 x 119 4.00 x 118 4.00 x 96 4.00 x 89 4.00 x 115 4.00 x 76 # S 1.0 Eatom= -136.65565801 36 1.00 3.00 4 4 -1.3543 2 2 0 0 8.00 x 98 4.00 x 122 8.00 x 80 4.00 x 117 # S 0.5 Eatom= -136.645349096 37 2.00 2.00 4 4 -1.8732 2 4 0 0 4.00 x 118 4.00 x 124 4.00 x 78 4.00 x 97 4.00 x 98 4.00 x 77 # S 1.0 Eatom= -136.637963857 38 2.00 2.00 4 2 -1.8732 2 2 0 0 2.00 x 114 2.00 x 125 4.00 x 79 4.00 x 99 # S 1.0 Eatom= -136.637963823 39 3.00 1.00 4 2 -2.2610 1 2 0 0 2.00 x 120 2.00 x 114 8.00 x 100 # S 0.5 Eatom= -136.499394274 40 0.00 4.00 4 3 -0.6791 4 1 0 0 4.00 x 103 2.00 x 121 2.00 x 92 4.00 x 117 6.00 x 85 # S 0.0 Eatom= -136.496470549 41 1.00 3.00 4 4 -1.1729 3 3 0 0 4.00 x 111 4.00 x 98 4.00 x 123 4.00 x 103 4.00 x 90 4.00 x 93 # S 0.5 Eatom= -136.46400596 42 1.00 3.00 4 4 -1.1479 3 3 0 0 4.00 x 102 4.00 x 79 4.00 x 127 4.00 x 95 4.00 x 117 4.00 x 71 # S 1.0 Eatom= -136.438926614 43 2.00 2.00 4 1 -1.5858 1 1 0 0 2.00 x 114 4.00 x 105 # S 0.0 Eatom= -136.350515726 44 1.00 3.00 4 4 -1.0572 3 3 0 0 4.00 x 126 4.00 x 106 4.00 x 77 4.00 x 69 4.00 x 121 4.00 x 93 # S 1.0 Eatom= -136.348255038 45 3.00 1.00 4 4 -2.0546 1 5 0 0 4.00 x 119 4.00 x 81 4.00 x 116 4.00 x 91 4.00 x 100 4.00 x 124 # S 1.0 Eatom= -136.292971825 46 3.00 1.00 4 4 -1.9890 1 5 0 0 4.00 x 119 4.00 x 94 4.00 x 118 4.00 x 112 4.00 x 113 4.00 x 96 # S 0.5 Eatom= -136.227379599 47 2.00 2.00 4 4 -1.4450 2 3 0 0 4.00 x 108 4.00 x 100 8.00 x 110 4.00 x 105 4.00 x 123 # S 0.5 Eatom= -136.209685468 48 3.00 1.00 4 2 -1.8732 1 3 0 0 2.00 x 120 4.00 x 112 4.00 x 89 2.00 x 125 # S 1.0 Eatom= -136.111628643 49 2.00 2.00 4 4 -1.1729 2 4 0 0 4.00 x 118 4.00 x 124 4.00 x 111 4.00 x 106 4.00 x 98 4.00 x 101 # S 0.5 Eatom= -135.93767078 50 2.00 2.00 4 2 -1.1729 2 2 0 0 2.00 x 114 2.00 x 125 4.00 x 102 4.00 x 107 # S 0.5 Eatom= -135.937670746 51 1.00 3.00 4 4 -0.6289 3 3 0 0 4.00 x 126 4.00 x 97 4.00 x 101 4.00 x 88 4.00 x 121 4.00 x 90 # S 0.5 Eatom= -135.919976627 52 2.00 2.00 4 4 -1.1479 2 4 0 0 4.00 x 113 4.00 x 89 4.00 x 122 4.00 x 82 4.00 x 127 4.00 x 109 # S 1.0 Eatom= -135.912591434 53 1.00 3.00 4 4 -0.5382 3 2 0 0 4.00 x 127 4.00 x 99 4.00 x 107 8.00 x 95 4.00 x 117 # S 0.5 Eatom= -135.829305077 54 3.00 1.00 4 4 -1.4450 1 4 0 0 4.00 x 119 8.00 x 116 4.00 x 108 4.00 x 100 4.00 x 124 # S 0.5 Eatom= -135.683350288 55 2.00 2.00 4 2 -0.6945 2 3 0 0 2.00 x 91 2.00 x 116 2.00 x 110 4.00 x 126 2.00 x 83 # S 1.0 Eatom= -135.459233674 56 2.00 2.00 4 2 -0.6791 1 2 0 0 4.00 x 118 4.00 x 104 4.00 x 122 # S 0.0 Eatom= -135.443800189 57 3.00 1.00 4 2 -1.1729 1 3 0 0 2.00 x 120 4.00 x 113 4.00 x 115 2.00 x 125 # S 0.5 Eatom= -135.411335566 58 2.00 2.00 4 4 -0.5382 2 3 0 0 4.00 x 112 4.00 x 115 4.00 x 127 4.00 x 122 8.00 x 109 # S 0.5 Eatom= -135.302969897 59 4.00 0.00 4 1 -1.5858 0 2 0 0 4.00 x 119 2.00 x 120 # S 0.0 Eatom= -135.297845366 60 2.00 2.00 4 2 -0.0849 1 2 0 0 4.00 x 116 4.00 x 126 4.00 x 110 # S 0.5 Eatom= -134.849612137 61 2.00 2.00 4 2 1.1344 1 2 0 0 4.00 x 124 4.00 x 126 4.00 x 123 # S 0.0 Eatom= -133.630369063 62 2.00 2.00 4 1 2.0411 1 1 0 0 2.00 x 125 4.00 x 127 # S 0.0 Eatom= -132.723653457 63 2.00 3.00 5 2 -7.9000 2 2 2 2 2.00 x 130 2.00 x 131 4.00 x 128 2.00 x 129 2.00 x 0 2.00 x 1 2.00 x 2 4.00 x 3 # S 2.5 Eatom= -176.619078246 64 2.00 3.00 5 2 -5.6429 2 2 2 2 2.00 x 143 2.00 x 130 4.00 x 138 2.00 x 132 2.00 x 0 2.00 x 5 2.00 x 11 4.00 x 20 # S 1.5 Eatom= -174.36193527 65 2.00 3.00 5 4 -5.6429 3 3 3 3 4.00 x 144 2.00 x 153 2.00 x 131 8.00 x 134 2.00 x 129 2.00 x 139 2.00 x 9 2.00 x 1 4.00 x 4 8.00 x 14 2.00 x 22 2.00 x 2 # S 1.5 Eatom= -174.361935231 66 2.00 3.00 5 4 -5.6429 2 3 2 3 4.00 x 152 4.00 x 147 4.00 x 135 4.00 x 136 4.00 x 128 4.00 x 6 4.00 x 8 4.00 x 15 4.00 x 3 4.00 x 13 # S 1.5 Eatom= -174.361935224 67 1.00 4.00 5 2 -4.9676 3 1 1 3 2.00 x 129 2.00 x 139 2.00 x 149 4.00 x 137 2.00 x 7 2.00 x 9 2.00 x 1 4.00 x 18 # S 1.5 Eatom= -174.213056683 68 1.00 4.00 5 4 -4.7863 3 2 1 4 4.00 x 128 4.00 x 138 4.00 x 156 4.00 x 146 4.00 x 133 4.00 x 7 4.00 x 30 4.00 x 0 4.00 x 16 4.00 x 8 # S 1.5 Eatom= -174.031713629 69 1.00 4.00 5 4 -4.4236 3 2 1 4 4.00 x 134 4.00 x 128 4.00 x 177 4.00 x 150 4.00 x 137 4.00 x 7 4.00 x 6 4.00 x 1 4.00 x 44 4.00 x 28 # S 1.5 Eatom= -173.669027351 70 2.00 3.00 5 4 -4.7863 3 3 3 3 2.00 x 143 4.00 x 144 2.00 x 154 2.00 x 142 2.00 x 132 8.00 x 141 2.00 x 10 4.00 x 4 2.00 x 5 2.00 x 23 8.00 x 24 2.00 x 11 # S 1.0 Eatom= -173.505378409 71 1.00 4.00 5 2 -4.2423 3 1 1 3 2.00 x 129 2.00 x 132 2.00 x 181 4.00 x 146 2.00 x 7 2.00 x 0 4.00 x 42 2.00 x 4 # S 1.5 Eatom= -173.487684283 72 1.00 4.00 5 2 -4.1111 3 1 1 3 2.00 x 142 2.00 x 132 2.00 x 149 4.00 x 148 2.00 x 7 4.00 x 25 2.00 x 10 2.00 x 5 # S 1.0 Eatom= -173.356499861 73 2.00 3.00 5 8 -4.6050 3 4 3 4 4.00 x 147 4.00 x 164 8.00 x 157 8.00 x 134 4.00 x 151 4.00 x 136 8.00 x 141 4.00 x 6 4.00 x 19 8.00 x 12 8.00 x 14 8.00 x 24 4.00 x 29 4.00 x 13 # S 1.0 Eatom= -173.324035283 74 2.00 3.00 5 2 -4.6050 2 2 2 2 2.00 x 154 2.00 x 165 2.00 x 142 4.00 x 135 2.00 x 10 2.00 x 21 4.00 x 15 2.00 x 23 # S 1.0 Eatom= -173.324035276 75 1.00 4.00 5 4 -3.9297 3 2 1 4 4.00 x 151 4.00 x 136 4.00 x 160 4.00 x 137 4.00 x 148 4.00 x 17 4.00 x 6 4.00 x 25 4.00 x 18 4.00 x 19 # S 1.0 Eatom= -173.175156735 76 3.00 2.00 5 2 -4.9676 1 3 3 1 2.00 x 169 4.00 x 161 2.00 x 131 2.00 x 153 2.00 x 22 2.00 x 26 2.00 x 2 4.00 x 35 # S 1.5 Eatom= -173.160386323 77 2.00 3.00 5 4 -4.4236 2 3 2 3 4.00 x 184 4.00 x 161 4.00 x 134 4.00 x 128 4.00 x 162 4.00 x 16 4.00 x 44 4.00 x 37 4.00 x 2 4.00 x 13 # S 1.5 Eatom= -173.142692171 78 2.00 3.00 5 4 -4.4236 2 3 2 3 4.00 x 176 4.00 x 173 4.00 x 135 4.00 x 128 4.00 x 163 4.00 x 30 4.00 x 28 4.00 x 15 4.00 x 3 4.00 x 37 # S 1.5 Eatom= -173.14269215 79 2.00 3.00 5 4 -4.4236 2 3 2 3 4.00 x 158 4.00 x 186 4.00 x 136 4.00 x 129 4.00 x 163 4.00 x 42 4.00 x 18 4.00 x 14 4.00 x 38 4.00 x 3 # S 1.5 Eatom= -173.142692137 80 1.00 4.00 5 8 -3.8391 4 3 2 5 8.00 x 134 4.00 x 171 4.00 x 156 8.00 x 141 4.00 x 159 4.00 x 146 8.00 x 140 4.00 x 7 4.00 x 17 4.00 x 16 8.00 x 36 8.00 x 12 8.00 x 4 4.00 x 27 # S 1.0 Eatom= -173.084485228 81 3.00 2.00 5 4 -4.7863 1 4 3 2 4.00 x 170 4.00 x 158 4.00 x 152 4.00 x 130 4.00 x 176 4.00 x 33 4.00 x 3 4.00 x 20 4.00 x 32 4.00 x 45 # S 1.5 Eatom= -172.979043221 82 2.00 3.00 5 2 -4.2423 2 2 2 2 2.00 x 143 2.00 x 131 4.00 x 156 2.00 x 181 2.00 x 0 2.00 x 4 2.00 x 26 4.00 x 52 # S 1.5 Eatom= -172.961349103 83 2.00 3.00 5 2 -4.2423 2 2 2 2 2.00 x 144 2.00 x 130 4.00 x 177 2.00 x 149 2.00 x 1 2.00 x 5 2.00 x 55 4.00 x 33 # S 1.5 Eatom= -172.961349089 84 2.00 3.00 5 4 -4.2423 2 3 2 3 4.00 x 152 4.00 x 164 4.00 x 151 4.00 x 138 4.00 x 155 4.00 x 8 4.00 x 19 4.00 x 31 4.00 x 20 4.00 x 29 # S 1.0 Eatom= -172.96134907 85 0.00 5.00 5 6 -3.1639 8 1 0 3 4.00 x 146 4.00 x 148 2.00 x 150 4.00 x 159 2.00 x 133 2.00 x 166 4.00 x 137 2.00 x 140 6.00 x 145 12.00 x 7 6.00 x 40 12.00 x 17 # S 0.5 Eatom= -172.935606681 86 1.00 4.00 5 4 -3.5671 3 2 1 4 4.00 x 135 4.00 x 171 4.00 x 155 4.00 x 159 4.00 x 133 4.00 x 17 4.00 x 30 4.00 x 8 4.00 x 27 4.00 x 21 # S 1.0 Eatom= -172.812470555 87 2.00 3.00 5 2 -4.0609 2 2 2 2 2.00 x 153 2.00 x 165 2.00 x 139 4.00 x 155 2.00 x 9 2.00 x 21 2.00 x 22 4.00 x 31 # S 1.0 Eatom= -172.780005944 88 1.00 4.00 5 4 -3.3857 3 2 1 4 4.00 x 135 4.00 x 185 4.00 x 141 4.00 x 150 4.00 x 148 4.00 x 17 4.00 x 6 4.00 x 10 4.00 x 51 4.00 x 28 # S 1.0 Eatom= -172.631127403 89 3.00 2.00 5 4 -4.4236 1 4 3 2 4.00 x 170 4.00 x 173 4.00 x 186 4.00 x 131 4.00 x 147 4.00 x 14 4.00 x 3 4.00 x 52 4.00 x 48 4.00 x 35 # S 1.5 Eatom= -172.616356957 90 1.00 4.00 5 4 -3.2950 3 2 1 4 4.00 x 177 4.00 x 138 4.00 x 141 4.00 x 166 4.00 x 148 4.00 x 7 4.00 x 41 4.00 x 51 4.00 x 19 4.00 x 5 # S 1.0 Eatom= -172.540455862 91 3.00 2.00 5 2 -4.2423 1 3 3 1 2.00 x 169 2.00 x 144 2.00 x 130 4.00 x 184 2.00 x 55 2.00 x 2 2.00 x 11 4.00 x 45 # S 1.5 Eatom= -172.435013909 92 1.00 4.00 5 2 -3.1639 3 2 1 2 2.00 x 174 2.00 x 167 2.00 x 162 2.00 x 140 2.00 x 133 2.00 x 40 4.00 x 16 4.00 x 27 # S 0.5 Eatom= -172.409271501 93 1.00 4.00 5 4 -3.1137 3 2 1 4 4.00 x 134 4.00 x 185 4.00 x 155 4.00 x 166 4.00 x 137 4.00 x 17 4.00 x 41 4.00 x 9 4.00 x 19 4.00 x 44 # S 1.0 Eatom= -172.359112736 94 3.00 2.00 5 2 -4.1111 1 3 3 1 2.00 x 169 2.00 x 143 4.00 x 168 2.00 x 154 2.00 x 23 2.00 x 26 2.00 x 11 4.00 x 46 # S 1.0 Eatom= -172.303829501 95 1.00 4.00 5 6 -3.0230 6 2 2 6 2.00 x 142 2.00 x 181 4.00 x 151 4.00 x 188 4.00 x 136 2.00 x 139 8.00 x 159 4.00 x 146 2.00 x 7 4.00 x 17 8.00 x 53 2.00 x 21 2.00 x 4 4.00 x 8 4.00 x 42 4.00 x 12 # S 1.0 Eatom= -172.268441209 96 3.00 2.00 5 4 -3.9297 1 4 3 2 4.00 x 178 4.00 x 168 4.00 x 161 4.00 x 147 4.00 x 164 4.00 x 29 4.00 x 34 4.00 x 13 4.00 x 46 4.00 x 35 # S 1.0 Eatom= -172.122486375 97 2.00 3.00 5 4 -3.3857 2 3 2 3 4.00 x 168 4.00 x 189 4.00 x 135 4.00 x 162 4.00 x 141 4.00 x 27 4.00 x 51 4.00 x 23 4.00 x 37 4.00 x 13 # S 1.0 Eatom= -172.104792223 98 2.00 3.00 5 8 -3.3857 3 4 3 4 4.00 x 183 8.00 x 180 4.00 x 173 8.00 x 134 4.00 x 175 4.00 x 163 8.00 x 141 4.00 x 41 8.00 x 36 4.00 x 28 8.00 x 14 8.00 x 24 4.00 x 49 4.00 x 37 # S 1.0 Eatom= -172.104792209 99 2.00 3.00 5 4 -3.3857 2 3 2 3 4.00 x 187 4.00 x 172 4.00 x 142 4.00 x 136 4.00 x 163 4.00 x 25 4.00 x 53 4.00 x 38 4.00 x 15 4.00 x 24 # S 1.0 Eatom= -172.104792189 100 3.00 2.00 5 8 -3.8391 2 5 4 3 4.00 x 170 4.00 x 179 4.00 x 158 8.00 x 144 4.00 x 172 8.00 x 180 8.00 x 157 8.00 x 14 4.00 x 47 8.00 x 24 4.00 x 33 4.00 x 54 8.00 x 39 4.00 x 45 # S 1.0 Eatom= -172.03181482 101 2.00 3.00 5 4 -3.2950 2 3 2 3 4.00 x 168 4.00 x 184 4.00 x 174 4.00 x 138 4.00 x 141 4.00 x 16 4.00 x 51 4.00 x 49 4.00 x 11 4.00 x 29 # S 1.0 Eatom= -172.014120682 102 2.00 3.00 5 4 -3.2950 2 3 2 3 4.00 x 158 4.00 x 187 4.00 x 151 4.00 x 132 4.00 x 175 4.00 x 25 4.00 x 42 4.00 x 24 4.00 x 50 4.00 x 20 # S 1.0 Eatom= -172.014120648 103 1.00 4.00 5 4 -2.7105 3 2 1 4 4.00 x 182 4.00 x 175 4.00 x 163 4.00 x 137 4.00 x 148 4.00 x 40 4.00 x 41 4.00 x 25 4.00 x 18 4.00 x 28 # S 0.5 Eatom= -171.955913661 104 2.00 3.00 5 4 -3.1639 2 3 2 3 4.00 x 168 4.00 x 161 4.00 x 167 4.00 x 171 4.00 x 156 4.00 x 16 4.00 x 27 4.00 x 34 4.00 x 56 4.00 x 26 # S 0.5 Eatom= -171.882936321 105 2.00 3.00 5 4 -3.1639 2 3 2 3 4.00 x 158 4.00 x 172 4.00 x 182 4.00 x 160 4.00 x 149 4.00 x 25 4.00 x 18 4.00 x 47 4.00 x 33 4.00 x 43 # S 0.5 Eatom= -171.882936273 106 2.00 3.00 5 4 -3.1137 2 3 2 3 4.00 x 161 4.00 x 189 4.00 x 174 4.00 x 134 4.00 x 155 4.00 x 27 4.00 x 44 4.00 x 22 4.00 x 49 4.00 x 29 # S 1.0 Eatom= -171.832777556 107 2.00 3.00 5 4 -3.1137 2 3 2 3 4.00 x 186 4.00 x 172 4.00 x 151 4.00 x 139 4.00 x 175 4.00 x 18 4.00 x 53 4.00 x 14 4.00 x 31 4.00 x 50 # S 1.0 Eatom= -171.832777522 108 3.00 2.00 5 4 -3.5671 1 4 3 2 4.00 x 179 4.00 x 176 4.00 x 152 4.00 x 172 4.00 x 165 4.00 x 15 4.00 x 47 4.00 x 31 4.00 x 54 4.00 x 32 # S 1.0 Eatom= -171.759800147 109 2.00 3.00 5 6 -3.0230 4 4 4 4 2.00 x 153 2.00 x 154 4.00 x 147 4.00 x 164 4.00 x 188 8.00 x 171 4.00 x 156 2.00 x 181 4.00 x 8 4.00 x 12 2.00 x 4 2.00 x 21 4.00 x 34 2.00 x 26 4.00 x 52 8.00 x 58 # S 1.0 Eatom= -171.742106029 110 2.00 3.00 5 6 -3.0230 4 4 4 4 2.00 x 144 4.00 x 157 4.00 x 152 2.00 x 165 4.00 x 160 8.00 x 185 4.00 x 177 2.00 x 149 4.00 x 6 2.00 x 9 2.00 x 10 4.00 x 19 8.00 x 47 4.00 x 33 4.00 x 60 2.00 x 55 # S 1.0 Eatom= -171.742106015 111 2.00 3.00 5 4 -3.0230 2 3 2 3 4.00 x 183 4.00 x 176 4.00 x 175 4.00 x 138 4.00 x 155 4.00 x 30 4.00 x 41 4.00 x 31 4.00 x 49 4.00 x 20 # S 1.0 Eatom= -171.742105996 112 3.00 2.00 5 4 -3.3857 1 4 3 2 4.00 x 179 4.00 x 173 4.00 x 154 4.00 x 147 4.00 x 187 4.00 x 15 4.00 x 24 4.00 x 58 4.00 x 46 4.00 x 48 # S 1.0 Eatom= -171.578457009 113 3.00 2.00 5 4 -3.2950 1 4 3 2 4.00 x 170 4.00 x 183 4.00 x 187 4.00 x 164 4.00 x 143 4.00 x 24 4.00 x 52 4.00 x 20 4.00 x 46 4.00 x 57 # S 1.0 Eatom= -171.487785468 114 3.00 2.00 5 2 -3.1639 1 2 3 2 2.00 x 191 4.00 x 158 4.00 x 172 2.00 x 38 2.00 x 50 2.00 x 43 2.00 x 39 2.00 x 32 # S 0.5 Eatom= -171.356601059 115 3.00 2.00 5 4 -3.1137 1 4 3 2 4.00 x 179 4.00 x 183 4.00 x 153 4.00 x 186 4.00 x 164 4.00 x 14 4.00 x 31 4.00 x 58 4.00 x 57 4.00 x 35 # S 1.0 Eatom= -171.306442342 116 3.00 2.00 5 6 -3.0230 2 6 6 2 2.00 x 169 4.00 x 178 2.00 x 144 4.00 x 152 4.00 x 157 2.00 x 165 8.00 x 189 4.00 x 184 2.00 x 22 2.00 x 23 4.00 x 60 4.00 x 29 2.00 x 55 4.00 x 13 8.00 x 54 4.00 x 45 # S 1.0 Eatom= -171.215770835 117 1.00 4.00 5 4 -1.8038 3 2 1 4 4.00 x 175 4.00 x 192 4.00 x 163 4.00 x 159 4.00 x 146 4.00 x 40 4.00 x 30 4.00 x 42 4.00 x 36 4.00 x 53 # S 0.5 Eatom= -171.049198135 118 3.00 2.00 5 4 -2.7105 1 4 3 2 4.00 x 190 4.00 x 183 4.00 x 168 4.00 x 161 4.00 x 173 4.00 x 56 4.00 x 49 4.00 x 37 4.00 x 46 4.00 x 35 # S 0.5 Eatom= -170.903243301 119 4.00 1.00 5 4 -3.1639 0 5 4 1 4.00 x 190 4.00 x 178 4.00 x 169 4.00 x 170 4.00 x 179 4.00 x 46 4.00 x 54 4.00 x 35 4.00 x 45 4.00 x 59 # S 0.5 Eatom= -170.830265913 120 4.00 1.00 5 2 -3.1639 0 3 4 1 2.00 x 191 4.00 x 170 4.00 x 179 2.00 x 39 2.00 x 32 2.00 x 57 2.00 x 48 2.00 x 59 # S 0.5 Eatom= -170.830265879 121 1.00 4.00 5 2 -1.3504 3 2 1 2 2.00 x 174 2.00 x 193 2.00 x 162 2.00 x 166 2.00 x 150 2.00 x 40 4.00 x 51 4.00 x 44 # S 0.5 Eatom= -170.59584033 122 2.00 3.00 5 4 -1.8038 2 3 2 3 4.00 x 183 4.00 x 173 4.00 x 192 4.00 x 171 4.00 x 156 4.00 x 30 4.00 x 36 4.00 x 56 4.00 x 58 4.00 x 52 # S 0.5 Eatom= -170.522862955 123 2.00 3.00 5 4 -1.8038 2 3 2 3 4.00 x 176 4.00 x 180 4.00 x 182 4.00 x 185 4.00 x 177 4.00 x 41 4.00 x 28 4.00 x 47 4.00 x 33 4.00 x 61 # S 0.5 Eatom= -170.522862941 124 3.00 2.00 5 4 -1.8038 1 4 3 2 4.00 x 190 4.00 x 176 4.00 x 184 4.00 x 180 4.00 x 189 4.00 x 61 4.00 x 49 4.00 x 37 4.00 x 54 4.00 x 45 # S 0.5 Eatom= -169.996527761 125 3.00 2.00 5 2 -1.3504 1 2 3 2 2.00 x 191 4.00 x 186 4.00 x 187 2.00 x 38 2.00 x 62 2.00 x 50 2.00 x 48 2.00 x 57 # S 0.5 Eatom= -169.543169902 126 2.00 3.00 5 4 -0.4437 2 3 2 3 4.00 x 184 4.00 x 189 4.00 x 185 4.00 x 177 4.00 x 193 4.00 x 51 4.00 x 44 4.00 x 55 4.00 x 60 4.00 x 61 # S 0.5 Eatom= -169.162789609 127 2.00 3.00 5 4 -0.4437 2 3 2 3 4.00 x 186 4.00 x 187 4.00 x 192 4.00 x 188 4.00 x 181 4.00 x 42 4.00 x 53 4.00 x 62 4.00 x 58 4.00 x 52 # S 0.5 Eatom= -169.162789589 128 2.00 4.00 6 4 -7.9000 2 2 2 4 4.00 x 201 4.00 x 197 4.00 x 194 4.00 x 195 4.00 x 68 4.00 x 69 4.00 x 78 4.00 x 63 4.00 x 66 4.00 x 77 # S 2.0 Eatom= -210.573427861 129 2.00 4.00 6 2 -7.9000 2 1 2 3 2.00 x 206 2.00 x 196 4.00 x 195 2.00 x 71 2.00 x 67 2.00 x 63 2.00 x 65 4.00 x 79 # S 2.0 Eatom= -210.573427848 130 3.00 3.00 6 2 -7.9000 1 2 3 2 2.00 x 198 4.00 x 201 2.00 x 196 2.00 x 63 2.00 x 64 2.00 x 83 4.00 x 81 2.00 x 91 # S 2.0 Eatom= -210.047092703 131 3.00 3.00 6 2 -7.9000 1 2 3 2 2.00 x 198 2.00 x 206 4.00 x 197 2.00 x 63 2.00 x 65 2.00 x 82 4.00 x 89 2.00 x 76 # S 2.0 Eatom= -210.047092668 132 2.00 4.00 6 2 -6.3432 2 1 2 3 2.00 x 216 2.00 x 196 4.00 x 202 2.00 x 71 2.00 x 72 2.00 x 70 4.00 x 102 2.00 x 64 # S 1.5 Eatom= -209.016577949 133 1.00 5.00 6 2 -5.7586 3 1 1 3 2.00 x 207 2.00 x 194 2.00 x 211 2.00 x 203 2.00 x 85 4.00 x 86 2.00 x 92 4.00 x 68 # S 1.0 Eatom= -208.958371011 134 2.00 4.00 6 8 -6.2525 3 3 3 5 8.00 x 214 4.00 x 212 4.00 x 197 8.00 x 199 4.00 x 195 4.00 x 205 8.00 x 80 4.00 x 93 4.00 x 69 8.00 x 73 4.00 x 106 8.00 x 65 8.00 x 98 4.00 x 77 # S 1.5 Eatom= -208.925906383 135 2.00 4.00 6 4 -6.2525 2 2 2 4 4.00 x 209 4.00 x 218 4.00 x 200 4.00 x 194 4.00 x 86 4.00 x 88 4.00 x 78 4.00 x 74 4.00 x 97 4.00 x 66 # S 1.5 Eatom= -208.925906376 136 2.00 4.00 6 4 -6.2525 2 2 2 4 4.00 x 208 4.00 x 219 4.00 x 200 4.00 x 195 4.00 x 95 4.00 x 75 4.00 x 79 4.00 x 73 4.00 x 66 4.00 x 99 # S 1.5 Eatom= -208.925906363 137 1.00 5.00 6 4 -5.5773 3 1 1 5 4.00 x 215 4.00 x 195 4.00 x 205 4.00 x 204 4.00 x 85 4.00 x 103 4.00 x 93 4.00 x 75 4.00 x 67 4.00 x 69 # S 1.0 Eatom= -208.777027836 138 2.00 4.00 6 4 -6.0711 2 2 2 4 4.00 x 201 4.00 x 210 4.00 x 207 4.00 x 202 4.00 x 90 4.00 x 68 4.00 x 111 4.00 x 64 4.00 x 84 4.00 x 101 # S 1.5 Eatom= -208.744563296 139 2.00 4.00 6 2 -5.9805 2 1 2 3 2.00 x 206 2.00 x 208 4.00 x 205 2.00 x 95 2.00 x 67 2.00 x 87 2.00 x 65 4.00 x 107 # S 1.5 Eatom= -208.653891697 140 1.00 5.00 6 2 -5.4210 2 1 1 2 4.00 x 199 2.00 x 211 2.00 x 203 2.00 x 85 8.00 x 80 2.00 x 92 # S 0.5 Eatom= -208.620764147 141 2.00 4.00 6 8 -5.8242 3 3 3 5 8.00 x 214 4.00 x 209 4.00 x 210 8.00 x 199 4.00 x 200 4.00 x 202 8.00 x 80 4.00 x 90 4.00 x 88 8.00 x 70 8.00 x 98 8.00 x 73 4.00 x 97 4.00 x 101 # S 1.0 Eatom= -208.497627972 142 2.00 4.00 6 2 -5.8242 2 1 2 3 2.00 x 216 2.00 x 208 4.00 x 200 2.00 x 95 2.00 x 72 2.00 x 70 2.00 x 74 4.00 x 99 # S 1.0 Eatom= -208.497627952 143 3.00 3.00 6 2 -6.3432 1 2 3 2 2.00 x 198 2.00 x 216 4.00 x 210 2.00 x 70 2.00 x 64 2.00 x 82 2.00 x 94 4.00 x 113 # S 1.5 Eatom= -208.490242769 144 3.00 3.00 6 4 -6.3432 2 3 4 3 2.00 x 198 2.00 x 213 8.00 x 214 2.00 x 208 2.00 x 196 4.00 x 70 2.00 x 110 4.00 x 65 2.00 x 83 2.00 x 91 8.00 x 100 2.00 x 116 # S 1.5 Eatom= -208.490242765 145 0.00 6.00 6 1 -4.7458 2 0 0 1 2.00 x 203 2.00 x 204 6.00 x 85 # S 0.0 Eatom= -208.4718856 146 1.00 5.00 6 4 -5.2146 3 1 1 5 4.00 x 202 4.00 x 195 4.00 x 221 4.00 x 203 4.00 x 85 4.00 x 71 4.00 x 80 4.00 x 117 4.00 x 68 4.00 x 95 # S 1.0 Eatom= -208.414341665 147 3.00 3.00 6 4 -6.2525 1 3 3 3 4.00 x 213 4.00 x 209 4.00 x 219 4.00 x 197 4.00 x 73 4.00 x 66 4.00 x 109 4.00 x 96 4.00 x 89 4.00 x 112 # S 1.5 Eatom= -208.399571183 148 1.00 5.00 6 4 -5.1490 3 1 1 5 4.00 x 215 4.00 x 200 4.00 x 202 4.00 x 204 4.00 x 85 4.00 x 103 4.00 x 72 4.00 x 90 4.00 x 75 4.00 x 88 # S 0.5 Eatom= -208.348749425 149 2.00 4.00 6 2 -5.6679 2 1 2 3 2.00 x 208 2.00 x 196 4.00 x 215 2.00 x 72 2.00 x 67 2.00 x 110 4.00 x 105 2.00 x 83 # S 1.0 Eatom= -208.341364217 150 1.00 5.00 6 2 -5.0332 3 1 1 3 2.00 x 199 2.00 x 225 2.00 x 194 2.00 x 204 2.00 x 85 4.00 x 88 2.00 x 121 4.00 x 69 # S 1.0 Eatom= -208.232998503 151 2.00 4.00 6 4 -5.5522 2 2 2 4 4.00 x 208 4.00 x 219 4.00 x 202 4.00 x 205 4.00 x 95 4.00 x 75 4.00 x 102 4.00 x 73 4.00 x 107 4.00 x 84 # S 1.0 Eatom= -208.225613286 152 3.00 3.00 6 4 -6.0711 1 3 3 3 4.00 x 213 4.00 x 208 4.00 x 201 4.00 x 218 4.00 x 110 4.00 x 66 4.00 x 84 4.00 x 81 4.00 x 116 4.00 x 108 # S 1.5 Eatom= -208.218228092 153 3.00 3.00 6 2 -5.9805 1 2 3 2 2.00 x 213 2.00 x 206 4.00 x 212 2.00 x 87 2.00 x 65 2.00 x 109 4.00 x 115 2.00 x 76 # S 1.5 Eatom= -208.127556517 154 3.00 3.00 6 2 -5.8242 1 2 3 2 2.00 x 213 2.00 x 216 4.00 x 209 2.00 x 70 2.00 x 74 2.00 x 109 2.00 x 94 4.00 x 112 # S 1.0 Eatom= -207.971292772 155 2.00 4.00 6 4 -5.2802 2 2 2 4 4.00 x 218 4.00 x 212 4.00 x 207 4.00 x 205 4.00 x 86 4.00 x 93 4.00 x 87 4.00 x 106 4.00 x 84 4.00 x 111 # S 1.0 Eatom= -207.953598633 156 2.00 4.00 6 4 -5.2146 2 2 2 4 4.00 x 210 4.00 x 197 4.00 x 211 4.00 x 221 4.00 x 80 4.00 x 68 4.00 x 122 4.00 x 104 4.00 x 82 4.00 x 109 # S 1.0 Eatom= -207.888006485 157 3.00 3.00 6 4 -5.7335 1 2 2 2 4.00 x 213 8.00 x 214 4.00 x 208 4.00 x 110 8.00 x 73 4.00 x 116 8.00 x 100 # S 1.0 Eatom= -207.880621228 158 3.00 3.00 6 4 -5.6679 1 3 3 3 4.00 x 224 4.00 x 208 4.00 x 220 4.00 x 196 4.00 x 102 4.00 x 79 4.00 x 105 4.00 x 81 4.00 x 114 4.00 x 100 # S 1.0 Eatom= -207.815029003 159 1.00 5.00 6 4 -4.6050 3 1 1 4 4.00 x 200 4.00 x 221 4.00 x 205 4.00 x 203 4.00 x 85 4.00 x 86 8.00 x 95 4.00 x 80 4.00 x 117 # S 0.5 Eatom= -207.804720128 160 2.00 4.00 6 2 -5.0583 1 1 1 2 4.00 x 208 4.00 x 215 4.00 x 75 4.00 x 110 4.00 x 105 # S 0.5 Eatom= -207.73174268 161 3.00 3.00 6 4 -5.5773 1 3 3 3 4.00 x 222 4.00 x 217 4.00 x 212 4.00 x 197 4.00 x 104 4.00 x 106 4.00 x 77 4.00 x 118 4.00 x 96 4.00 x 76 # S 1.0 Eatom= -207.724357476 162 2.00 4.00 6 2 -5.0332 2 2 2 2 2.00 x 217 2.00 x 227 2.00 x 199 2.00 x 194 2.00 x 121 2.00 x 92 4.00 x 97 4.00 x 77 # S 1.0 Eatom= -207.706663323 163 2.00 4.00 6 4 -5.0332 2 2 2 4 4.00 x 226 4.00 x 220 4.00 x 200 4.00 x 195 4.00 x 103 4.00 x 117 4.00 x 78 4.00 x 79 4.00 x 98 4.00 x 99 # S 1.0 Eatom= -207.706663289 164 3.00 3.00 6 4 -5.5522 1 3 3 3 4.00 x 213 4.00 x 210 4.00 x 219 4.00 x 212 4.00 x 73 4.00 x 84 4.00 x 109 4.00 x 96 4.00 x 113 4.00 x 115 # S 1.0 Eatom= -207.699278106 165 3.00 3.00 6 2 -5.4615 1 2 3 2 2.00 x 213 2.00 x 208 4.00 x 218 2.00 x 110 2.00 x 87 2.00 x 74 2.00 x 116 4.00 x 108 # S 1.0 Eatom= -207.608606555 166 1.00 5.00 6 2 -4.3329 3 1 1 3 2.00 x 199 2.00 x 225 2.00 x 207 2.00 x 204 2.00 x 85 2.00 x 121 4.00 x 90 4.00 x 93 # S 0.5 Eatom= -207.532705426 167 2.00 4.00 6 1 -4.7458 1 1 1 1 2.00 x 217 2.00 x 211 2.00 x 92 4.00 x 104 # S 0.0 Eatom= -207.41921524 168 3.00 3.00 6 4 -5.1490 1 3 3 3 4.00 x 222 4.00 x 209 4.00 x 217 4.00 x 210 4.00 x 104 4.00 x 97 4.00 x 101 4.00 x 94 4.00 x 118 4.00 x 96 # S 0.5 Eatom= -207.296079065 169 4.00 2.00 6 2 -5.6679 0 3 4 1 4.00 x 222 2.00 x 198 2.00 x 213 2.00 x 94 2.00 x 91 2.00 x 76 2.00 x 116 4.00 x 119 # S 1.0 Eatom= -207.288693857 170 4.00 2.00 6 4 -5.6679 0 4 4 2 4.00 x 198 4.00 x 223 4.00 x 224 4.00 x 213 4.00 x 81 4.00 x 89 4.00 x 113 4.00 x 100 4.00 x 119 4.00 x 120 # S 1.0 Eatom= -207.288693823 171 2.00 4.00 6 4 -4.6050 2 2 2 3 4.00 x 209 4.00 x 212 4.00 x 211 4.00 x 221 4.00 x 86 4.00 x 80 4.00 x 104 4.00 x 122 8.00 x 109 # S 0.5 Eatom= -207.278384948 172 3.00 3.00 6 4 -5.0583 1 2 3 3 4.00 x 224 8.00 x 208 4.00 x 220 4.00 x 105 4.00 x 99 4.00 x 107 4.00 x 114 4.00 x 108 4.00 x 100 # S 0.5 Eatom= -207.205407466 173 3.00 3.00 6 4 -5.0332 1 3 3 3 4.00 x 223 4.00 x 209 4.00 x 226 4.00 x 197 4.00 x 78 4.00 x 122 4.00 x 98 4.00 x 118 4.00 x 112 4.00 x 89 # S 1.0 Eatom= -207.180328109 174 2.00 4.00 6 2 -4.3329 2 2 2 2 2.00 x 217 2.00 x 227 2.00 x 207 2.00 x 199 2.00 x 121 2.00 x 92 4.00 x 106 4.00 x 101 # S 0.5 Eatom= -207.006370246 175 2.00 4.00 6 4 -4.3329 2 2 2 4 4.00 x 226 4.00 x 220 4.00 x 202 4.00 x 205 4.00 x 103 4.00 x 117 4.00 x 102 4.00 x 111 4.00 x 98 4.00 x 107 # S 0.5 Eatom= -207.006370212 176 3.00 3.00 6 4 -4.8519 1 3 3 3 4.00 x 223 4.00 x 201 4.00 x 218 4.00 x 220 4.00 x 78 4.00 x 111 4.00 x 123 4.00 x 81 4.00 x 124 4.00 x 108 # S 1.0 Eatom= -206.998985018 177 2.00 4.00 6 4 -4.3079 2 2 2 4 4.00 x 214 4.00 x 201 4.00 x 215 4.00 x 225 4.00 x 90 4.00 x 69 4.00 x 110 4.00 x 126 4.00 x 83 4.00 x 123 # S 1.0 Eatom= -206.981290885 178 4.00 2.00 6 2 -5.0583 0 2 2 1 4.00 x 222 4.00 x 213 4.00 x 96 4.00 x 116 4.00 x 119 # S 0.5 Eatom= -206.67907232 179 4.00 2.00 6 4 -5.0583 0 3 4 2 4.00 x 223 4.00 x 224 8.00 x 213 4.00 x 112 4.00 x 108 4.00 x 100 4.00 x 115 4.00 x 119 4.00 x 120 # S 0.5 Eatom= -206.679072286 180 3.00 3.00 6 4 -4.5143 1 2 2 2 4.00 x 223 8.00 x 214 4.00 x 220 8.00 x 98 4.00 x 123 4.00 x 124 8.00 x 100 # S 0.5 Eatom= -206.661378154 181 2.00 4.00 6 2 -3.8545 2 1 2 3 2.00 x 206 2.00 x 216 4.00 x 221 2.00 x 71 2.00 x 95 4.00 x 127 2.00 x 82 2.00 x 109 # S 1.0 Eatom= -206.527933119 182 2.00 4.00 6 2 -3.8391 1 1 1 2 4.00 x 220 4.00 x 215 4.00 x 103 4.00 x 105 4.00 x 123 # S 0.0 Eatom= -206.512499606 183 3.00 3.00 6 4 -4.3329 1 3 3 3 4.00 x 223 4.00 x 210 4.00 x 226 4.00 x 212 4.00 x 111 4.00 x 122 4.00 x 98 4.00 x 118 4.00 x 113 4.00 x 115 # S 0.5 Eatom= -206.480035032 184 3.00 3.00 6 4 -4.3079 1 3 3 3 4.00 x 222 4.00 x 214 4.00 x 201 4.00 x 227 4.00 x 126 4.00 x 101 4.00 x 77 4.00 x 91 4.00 x 116 4.00 x 124 # S 1.0 Eatom= -206.454955705 185 2.00 4.00 6 4 -3.6982 2 2 2 3 4.00 x 214 4.00 x 218 4.00 x 215 4.00 x 225 4.00 x 88 4.00 x 93 8.00 x 110 4.00 x 126 4.00 x 123 # S 0.5 Eatom= -206.371669348 186 3.00 3.00 6 4 -4.2172 1 3 3 3 4.00 x 224 4.00 x 206 4.00 x 226 4.00 x 219 4.00 x 79 4.00 x 107 4.00 x 127 4.00 x 89 4.00 x 115 4.00 x 125 # S 1.0 Eatom= -206.364284076 187 3.00 3.00 6 4 -3.7889 1 3 3 3 4.00 x 224 4.00 x 216 4.00 x 226 4.00 x 219 4.00 x 102 4.00 x 127 4.00 x 99 4.00 x 112 4.00 x 113 4.00 x 125 # S 0.5 Eatom= -205.936005665 188 2.00 4.00 6 2 -3.2449 1 1 1 2 4.00 x 219 4.00 x 221 4.00 x 95 4.00 x 127 4.00 x 109 # S 0.5 Eatom= -205.918311582 189 3.00 3.00 6 4 -3.6982 1 3 3 2 4.00 x 222 4.00 x 214 4.00 x 218 4.00 x 227 4.00 x 126 4.00 x 97 4.00 x 106 4.00 x 124 8.00 x 116 # S 0.5 Eatom= -205.845334168 190 4.00 2.00 6 2 -3.8391 0 2 2 1 4.00 x 222 4.00 x 223 4.00 x 118 4.00 x 124 4.00 x 119 # S 0.0 Eatom= -205.459829246 191 4.00 2.00 6 1 -3.8391 0 1 2 1 4.00 x 224 2.00 x 114 2.00 x 125 2.00 x 120 # S 0.0 Eatom= -205.459829178 192 2.00 4.00 6 2 -2.0256 1 1 1 2 4.00 x 226 4.00 x 221 4.00 x 117 4.00 x 127 4.00 x 122 # S 0.0 Eatom= -204.699068508 193 2.00 4.00 6 1 -1.1189 1 1 1 1 2.00 x 227 2.00 x 225 2.00 x 121 4.00 x 126 # S 0.0 Eatom= -203.792352943 194 2.00 5.00 7 2 -8.8260 2 1 2 3 2.00 x 237 2.00 x 229 2.00 x 228 2.00 x 150 2.00 x 133 4.00 x 135 4.00 x 128 2.00 x 162 # S 1.5 Eatom= -245.453784875 195 2.00 5.00 7 4 -8.8260 2 1 2 5 4.00 x 231 4.00 x 235 4.00 x 228 4.00 x 137 4.00 x 146 4.00 x 134 4.00 x 128 4.00 x 129 4.00 x 136 4.00 x 163 # S 1.5 Eatom= -245.453784861 196 3.00 4.00 7 2 -9.0980 1 1 3 3 2.00 x 234 4.00 x 231 2.00 x 129 2.00 x 132 2.00 x 149 4.00 x 158 2.00 x 144 2.00 x 130 # S 1.5 Eatom= -245.199464346 197 3.00 4.00 7 4 -8.8260 1 2 3 4 4.00 x 233 4.00 x 235 4.00 x 229 4.00 x 134 4.00 x 128 4.00 x 156 4.00 x 161 4.00 x 131 4.00 x 173 4.00 x 147 # S 1.5 Eatom= -244.927449681 198 4.00 3.00 7 2 -9.0980 0 2 4 2 4.00 x 233 2.00 x 234 2.00 x 143 2.00 x 144 2.00 x 130 2.00 x 131 2.00 x 169 4.00 x 170 # S 1.5 Eatom= -244.673129166 199 2.00 5.00 7 4 -7.7881 3 2 3 4 2.00 x 232 4.00 x 241 2.00 x 229 2.00 x 230 2.00 x 228 2.00 x 150 2.00 x 166 4.00 x 140 8.00 x 134 2.00 x 174 2.00 x 162 8.00 x 141 # S 1.0 Eatom= -244.415884934 200 2.00 5.00 7 4 -7.7881 2 1 2 5 4.00 x 238 4.00 x 236 4.00 x 228 4.00 x 159 4.00 x 148 4.00 x 142 4.00 x 135 4.00 x 136 4.00 x 163 4.00 x 141 # S 1.0 Eatom= -244.415884913 201 3.00 4.00 7 4 -8.2820 1 2 3 4 4.00 x 233 4.00 x 231 4.00 x 237 4.00 x 128 4.00 x 177 4.00 x 138 4.00 x 184 4.00 x 152 4.00 x 130 4.00 x 176 # S 1.5 Eatom= -244.38342036 202 2.00 5.00 7 4 -7.6974 2 1 2 5 4.00 x 238 4.00 x 231 4.00 x 230 4.00 x 146 4.00 x 148 4.00 x 151 4.00 x 175 4.00 x 138 4.00 x 132 4.00 x 141 # S 1.0 Eatom= -244.325213373 203 1.00 6.00 7 2 -7.1129 3 0 1 4 2.00 x 230 2.00 x 242 2.00 x 228 2.00 x 145 4.00 x 159 4.00 x 146 2.00 x 140 2.00 x 133 # S 0.5 Eatom= -244.267006445 204 1.00 6.00 7 2 -7.1129 3 0 1 4 2.00 x 230 2.00 x 243 2.00 x 228 2.00 x 145 2.00 x 150 2.00 x 166 4.00 x 137 4.00 x 148 # S 0.5 Eatom= -244.267006386 205 2.00 5.00 7 4 -7.5161 2 1 2 5 4.00 x 235 4.00 x 236 4.00 x 230 4.00 x 159 4.00 x 137 4.00 x 134 4.00 x 151 4.00 x 175 4.00 x 139 4.00 x 155 # S 1.0 Eatom= -244.143870247 206 3.00 4.00 7 2 -8.0100 1 1 3 3 2.00 x 234 4.00 x 235 2.00 x 129 2.00 x 139 2.00 x 181 2.00 x 153 4.00 x 186 2.00 x 131 # S 1.5 Eatom= -244.111405648 207 2.00 5.00 7 2 -7.4254 2 1 2 3 2.00 x 232 2.00 x 237 2.00 x 230 2.00 x 166 2.00 x 133 2.00 x 174 4.00 x 138 4.00 x 155 # S 1.0 Eatom= -244.05319872 208 3.00 4.00 7 6 -7.8788 2 2 6 6 4.00 x 240 2.00 x 234 4.00 x 231 8.00 x 236 2.00 x 142 2.00 x 149 4.00 x 151 4.00 x 160 4.00 x 136 2.00 x 139 2.00 x 144 4.00 x 152 4.00 x 157 4.00 x 158 2.00 x 165 8.00 x 172 # S 1.0 Eatom= -243.980221272 209 3.00 4.00 7 4 -7.7881 1 2 3 4 4.00 x 239 4.00 x 238 4.00 x 229 4.00 x 135 4.00 x 171 4.00 x 141 4.00 x 168 4.00 x 154 4.00 x 147 4.00 x 173 # S 1.0 Eatom= -243.889549733 210 3.00 4.00 7 4 -7.6974 1 2 3 4 4.00 x 233 4.00 x 238 4.00 x 232 4.00 x 138 4.00 x 156 4.00 x 141 4.00 x 143 4.00 x 168 4.00 x 164 4.00 x 183 # S 1.0 Eatom= -243.798878193 211 2.00 5.00 7 2 -7.1129 2 1 2 3 2.00 x 232 2.00 x 229 2.00 x 242 2.00 x 140 2.00 x 133 2.00 x 167 4.00 x 171 4.00 x 156 # S 0.5 Eatom= -243.740671265 212 3.00 4.00 7 4 -7.5161 1 2 3 4 4.00 x 239 4.00 x 232 4.00 x 235 4.00 x 134 4.00 x 155 4.00 x 171 4.00 x 183 4.00 x 153 4.00 x 164 4.00 x 161 # S 1.0 Eatom= -243.617535067 213 4.00 3.00 7 6 -7.8788 0 4 8 4 8.00 x 239 4.00 x 240 4.00 x 233 2.00 x 234 2.00 x 144 4.00 x 147 4.00 x 152 2.00 x 153 2.00 x 154 4.00 x 157 4.00 x 164 2.00 x 165 4.00 x 178 2.00 x 169 4.00 x 170 8.00 x 179 # S 1.0 Eatom= -243.453886092 214 3.00 4.00 7 8 -7.3348 2 3 4 5 4.00 x 239 4.00 x 233 4.00 x 231 8.00 x 241 4.00 x 236 8.00 x 134 4.00 x 177 4.00 x 185 8.00 x 141 8.00 x 144 4.00 x 189 4.00 x 184 8.00 x 180 8.00 x 157 # S 1.0 Eatom= -243.436191959 215 2.00 5.00 7 4 -6.6595 2 1 2 5 4.00 x 231 4.00 x 236 4.00 x 243 4.00 x 137 4.00 x 148 4.00 x 182 4.00 x 160 4.00 x 177 4.00 x 185 4.00 x 149 # S 0.5 Eatom= -243.287313412 216 3.00 4.00 7 2 -7.1534 1 1 3 3 2.00 x 234 4.00 x 238 2.00 x 142 2.00 x 132 2.00 x 181 2.00 x 143 2.00 x 154 4.00 x 187 # S 1.0 Eatom= -243.254848826 217 3.00 4.00 7 2 -7.1129 1 2 3 2 2.00 x 244 2.00 x 232 2.00 x 229 2.00 x 174 2.00 x 167 2.00 x 162 4.00 x 168 4.00 x 161 # S 0.5 Eatom= -243.214336026 218 3.00 4.00 7 4 -7.0627 1 2 3 4 4.00 x 239 4.00 x 236 4.00 x 237 4.00 x 135 4.00 x 185 4.00 x 155 4.00 x 152 4.00 x 189 4.00 x 176 4.00 x 165 # S 1.0 Eatom= -243.164177286 219 3.00 4.00 7 4 -6.9721 1 2 3 4 4.00 x 240 4.00 x 238 4.00 x 235 4.00 x 151 4.00 x 136 4.00 x 188 4.00 x 186 4.00 x 147 4.00 x 164 4.00 x 187 # S 1.0 Eatom= -243.0735057 220 3.00 4.00 7 4 -6.6595 1 2 3 4 4.00 x 245 4.00 x 231 4.00 x 236 4.00 x 182 4.00 x 175 4.00 x 163 4.00 x 158 4.00 x 176 4.00 x 180 4.00 x 172 # S 0.5 Eatom= -242.760978198 221 2.00 5.00 7 4 -5.7528 2 1 2 5 4.00 x 238 4.00 x 235 4.00 x 242 4.00 x 159 4.00 x 146 4.00 x 188 4.00 x 192 4.00 x 171 4.00 x 156 4.00 x 181 # S 0.5 Eatom= -242.380597899 222 4.00 3.00 7 4 -6.6595 0 3 4 3 4.00 x 239 4.00 x 233 4.00 x 244 4.00 x 168 4.00 x 161 4.00 x 184 4.00 x 189 4.00 x 190 4.00 x 169 4.00 x 178 # S 0.5 Eatom= -242.234643052 223 4.00 3.00 7 4 -6.6595 0 3 4 3 4.00 x 239 4.00 x 233 4.00 x 245 4.00 x 183 4.00 x 176 4.00 x 180 4.00 x 173 4.00 x 190 4.00 x 170 4.00 x 179 # S 0.5 Eatom= -242.234643018 224 4.00 3.00 7 4 -6.6595 0 3 4 3 4.00 x 240 4.00 x 234 4.00 x 245 4.00 x 158 4.00 x 186 4.00 x 187 4.00 x 172 4.00 x 191 4.00 x 170 4.00 x 179 # S 0.5 Eatom= -242.234642984 225 2.00 5.00 7 2 -5.2995 2 1 2 3 2.00 x 241 2.00 x 237 2.00 x 243 2.00 x 150 2.00 x 166 4.00 x 177 2.00 x 193 4.00 x 185 # S 0.5 Eatom= -241.92724008 226 3.00 4.00 7 4 -5.7528 1 2 3 4 4.00 x 245 4.00 x 238 4.00 x 235 4.00 x 175 4.00 x 192 4.00 x 163 4.00 x 183 4.00 x 186 4.00 x 187 4.00 x 173 # S 0.5 Eatom= -241.854262626 227 3.00 4.00 7 2 -5.2995 1 2 3 2 2.00 x 244 2.00 x 241 2.00 x 237 2.00 x 174 2.00 x 193 2.00 x 162 4.00 x 184 4.00 x 189 # S 0.5 Eatom= -241.4009049 228 2.00 6.00 8 2 -10.6780 0 0 2 4 2.00 x 203 2.00 x 204 2.00 x 199 4.00 x 200 2.00 x 194 4.00 x 195 # S 1.0 Eatom= -281.260149272 229 3.00 5.00 8 2 -10.6780 0 0 3 3 2.00 x 199 2.00 x 194 2.00 x 211 2.00 x 217 4.00 x 209 4.00 x 197 # S 1.0 Eatom= -280.733814092 230 2.00 6.00 8 2 -9.9777 0 0 2 4 2.00 x 203 2.00 x 204 2.00 x 199 4.00 x 202 2.00 x 207 4.00 x 205 # S 0.5 Eatom= -280.559856195 231 3.00 5.00 8 4 -10.4060 0 0 3 5 4.00 x 215 4.00 x 202 4.00 x 195 4.00 x 214 4.00 x 208 4.00 x 201 4.00 x 220 4.00 x 196 # S 1.0 Eatom= -280.461799401 232 3.00 5.00 8 2 -9.9777 0 0 3 3 2.00 x 199 2.00 x 211 2.00 x 207 2.00 x 217 4.00 x 210 4.00 x 212 # S 0.5 Eatom= -280.033521015 233 4.00 4.00 8 4 -10.4060 0 0 4 4 4.00 x 214 4.00 x 201 4.00 x 210 4.00 x 197 4.00 x 198 4.00 x 222 4.00 x 223 4.00 x 213 # S 1.0 Eatom= -279.935464221 234 4.00 4.00 8 2 -10.4060 0 0 4 3 2.00 x 206 2.00 x 208 2.00 x 216 2.00 x 196 2.00 x 198 4.00 x 224 2.00 x 213 # S 1.0 Eatom= -279.935464187 235 3.00 5.00 8 4 -9.8620 0 0 3 5 4.00 x 221 4.00 x 195 4.00 x 205 4.00 x 206 4.00 x 226 4.00 x 219 4.00 x 212 4.00 x 197 # S 1.0 Eatom= -279.917770059 236 3.00 5.00 8 4 -9.7964 0 0 3 4 4.00 x 215 4.00 x 200 4.00 x 205 4.00 x 214 8.00 x 208 4.00 x 218 4.00 x 220 # S 0.5 Eatom= -279.852177864 237 3.00 5.00 8 2 -9.5900 0 0 3 3 2.00 x 207 2.00 x 225 2.00 x 194 4.00 x 201 4.00 x 218 2.00 x 227 # S 1.0 Eatom= -279.645755416 238 3.00 5.00 8 4 -9.4337 0 0 3 5 4.00 x 200 4.00 x 202 4.00 x 221 4.00 x 226 4.00 x 216 4.00 x 209 4.00 x 210 4.00 x 219 # S 0.5 Eatom= -279.489491648 239 4.00 4.00 8 4 -9.7964 0 0 4 3 4.00 x 214 4.00 x 209 4.00 x 218 4.00 x 212 4.00 x 222 4.00 x 223 8.00 x 213 # S 0.5 Eatom= -279.325842684 240 4.00 4.00 8 2 -9.7964 0 0 2 2 4.00 x 208 4.00 x 219 4.00 x 224 4.00 x 213 # S 0.5 Eatom= -279.32584265 241 3.00 5.00 8 2 -9.2524 0 0 2 2 4.00 x 199 2.00 x 225 8.00 x 214 2.00 x 227 # S 0.5 Eatom= -279.308148552 242 2.00 6.00 8 1 -8.5771 0 0 1 2 2.00 x 203 2.00 x 211 4.00 x 221 # S 0.0 Eatom= -279.159270077 243 2.00 6.00 8 1 -8.5771 0 0 1 2 2.00 x 204 4.00 x 215 2.00 x 225 # S 0.0 Eatom= -279.159270004 244 4.00 4.00 8 1 -8.5771 0 0 2 1 2.00 x 217 2.00 x 227 4.00 x 222 # S 0.0 Eatom= -278.106599644 245 4.00 4.00 8 2 -8.5771 0 0 2 2 4.00 x 226 4.00 x 220 4.00 x 223 4.00 x 224 # S 0.0 Eatom= -278.106599576 # OCA diagrams, information is (pp0,pp1,pp2,pp3) (b1,b2) fact , where pp is pseudoparticle and b is bath 63 128 194 128 1 1 4.0 # [0.0, 0.0, 0.0, 0.0, 0.0, 0.0] 63 128 195 129 1 1 4.0 # [0.0, 0.0, 1.3561589184973855e-08, 1.3561589184973855e-08, 0.0, 0.0] 63 128 197 131 1 0 4.0 # [0.0, 0.0, 0.52633519356157876, 0.52633519356157876, 0.0, 0.0] 63 129 195 128 1 1 4.0 # [0.0, 1.3561589184973855e-08, 1.3561589184973855e-08, 0.0, 0.0, 0.0] 63 130 198 131 0 0 2.0 # [0.0, 0.52633515864749825, 0.78065570892778169, 0.52633519356157876, 0.0, 0.0] 63 129 196 130 1 0 2.0 # [0.0, 1.3561589184973855e-08, 0.25432052892779211, 0.52633515864749825, 0.0, 0.0] 63 131 198 130 0 0 2.0 # [0.0, 0.52633519356157876, 0.78065570892778169, 0.52633515864749825, 0.0, 0.0]