$SET DEF 2003 $SET VERIFY=NOIMAGE $ASSIGN B2003EZ.PUN FOR007 $ASSIGN H2003EZ.HAM FOR001 $ASSIGN EAV2003EZ.DAT FOR066 $ASSIGN B2003E.EIG FOR003 $ASSIGN POOLG:B2003E15 FOR015 $ASSIGN POOLG:B2003E16 FOR016 $RUN CRAY:LEAST3007 1Ekberg, J.O., Smitt, R., and Skogvall. B. 1990. Physica Scripta 41, 217-226. 2 3 4 5 6 7 8 9 0 0 0 0 .3 1.5 2 0.6 30 50 50 30 20 10 10 10 10 0 0 0 0 0 0 20.03 s2p4 5g s2p4 6g s2p4 7g s2p4 8g s2p4 9g s2p4 7i s2p4 8i s2p4 9i -1. -1. -1. -1. -1. 0 -1.0 0 -1.0 0 -1.0 0 -1.0 146 1049.7 20 LEAST SQUARES 1 1 EAV 478712.5 0.0 478712.5 FIXEDHF 1.000 0 0.000 0 s2p4 5g E 2 1 F2(11) 68812.2 0.0 86015.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g F 3 1 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 5g 4 1 ZETA 1 2375.8 0.0 2375.8 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 5 1 ZETA 2 0.2 0.0 0.2 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 6 1 F2(12) 1589.2 0.0 1986.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g f 7 1 G3(12) 43.1 0.0 53.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 8 1 G5(12) 30.2 0.0 37.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 9 2 EAV 500284.3 0.0 500284.3 FIXEDHF 1.000 0 0.000 0 s2p4 6g E 10 2 F2(11) 68812.4 0.0 86015.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g F 11 2 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 6g 12 2 ZETA 1 2375.8 0.0 2375.8 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 13 2 ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 14 2 F2(12) 933.7 0.0 1167.1 FIXEDHF 0.800 0 0.000 0 s2p4 6g f 15 2 G3(12) 44.5 0.0 55.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 16 2 G5(12) 31.3 0.0 39.1 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 17 3 EAV 513310.0 0.0 513310.0 FIXEDHF 1.000 0 0.000 0 s2p4 7g E 18 3 F2(11) 68814.0 0.0 86017.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g F 19 3 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 7g 20 3 ZETA 1 2375.9 0.0 2375.9 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 21 3 ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 22 3 F2(12) 595.0 0.0 743.7 FIXEDHF 0.800 0 0.000 0 s2p4 7g f 23 3 G3(12) 36.8 0.0 46.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 24 3 G5(12) 25.8 0.0 32.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 25 4 EAV 521763.1 0.0 521763.1 FIXEDHF 1.000 0 0.000 0 s2p4 8g E 26 4 F2(11) 68815.4 0.0 86019.2 FIXEDHF 0.800 0 0.000 0 s2p4 8g F 27 4 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 8g 28 4 ZETA 1 2375.9 0.0 2375.9 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 29 4 ZETA 2 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 30 4 F2(12) 402.2 0.0 502.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g f 31 4 G3(12) 28.8 0.0 36.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 32 4 G5(12) 20.3 0.0 25.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 33 5 EAV 527556.3 0.0 527556.3 FIXEDHF 1.000 0 0.000 0 s2p4 9g E 34 5 F2(11) 68816.5 0.0 86020.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g F 35 5 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 9g 36 5 ZETA 1 2375.9 0.0 2375.9 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 37 5 ZETA 2 0.0 0.0 0.0 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 38 5 F2(12) 284.4 0.0 355.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g f 39 5 G3(12) 22.3 0.0 27.9 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 40 5 G5(12) 15.7 0.0 19.7 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 41 6 EAV 513486.1 0.0 513486.1 FIXEDHF 1.000 0 0.000 0 s2p4 7i E 42 6 F2(11) 68819.8 0.0 86024.8 FIXEDHF 0.800 0 0.000 0 s2p4 7i F 43 6 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 7i 44 6 ZETA 1 2376.0 0.0 2376.0 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 45 6 ZETA 3 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 46 6 F2(13) 188.6 0.0 235.8 FIXEDHF 0.800 0 0.000 0 s2p4 7i f 47 6 G5(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 48 6 G7(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 49 7 EAV 521884.1 0.0 521884.1 FIXEDHF 1.000 0 0.000 0 s2p4 8i E 50 7 F2(11) 68819.8 0.0 86024.8 FIXEDHF 0.800 0 0.000 0 s2p4 8i F 51 7 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 8i 52 7 ZETA 1 2376.0 0.0 2376.0 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 53 7 ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 54 7 F2(13) 126.4 0.0 158.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i f 55 7 G5(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 56 7 G7(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 57 8 EAV 527641.7 0.0 527641.7 FIXEDHF 1.000 0 0.000 0 s2p4 9i E 58 8 F2(11) 68819.8 0.0 86024.8 FIXEDHF 0.800 0 0.000 0 s2p4 9i F 59 8 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 9i 60 8 ZETA 1 2376.0 0.0 2376.0 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 61 8 ZETA 3 0.0 0.0 0.0 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 62 8 F2(13) 88.8 0.0 111.0 FIXEDHF 0.800 0 0.000 0 s2p4 9i f 63 8 G5(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 64 8 G7(13) 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 65 12 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 66 12 2D1212 928.8 0.0 1161.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 67 12 3E1212 43.8 0.0 54.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 68 12 5E1212 30.7 0.0 38.4 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 69 13 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 70 13 2D1212 659.9 0.0 824.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 71 13 3E1212 39.7 0.0 49.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 72 13 5E1212 27.9 0.0 34.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 73 14 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 74 14 2D1212 507.3 0.0 634.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 75 14 3E1212 35.1 0.0 43.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 76 14 5E1212 24.6 0.0 30.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 77 15 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 78 15 2D1212 408.4 0.0 510.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 79 15 3E1212 30.9 0.0 38.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 80 15 5E1212 21.7 0.0 27.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 81 16 2D1213 273.0 0.0 341.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 82 16 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 83 17 2D1213 270.2 0.0 337.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 84 17 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 85 18 2D1213 244.7 0.0 305.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 86 18 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 87 23 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 88 23 2D1212 661.2 0.0 826.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 89 23 3E1212 40.4 0.0 50.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 90 23 5E1212 28.4 0.0 35.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 91 24 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 92 24 2D1212 511.2 0.0 638.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 93 24 3E1212 35.8 0.0 44.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 94 24 5E1212 25.2 0.0 31.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 95 25 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 96 25 2D1212 413.2 0.0 516.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 97 25 3E1212 31.5 0.0 39.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 98 25 5E1212 22.2 0.0 27.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 99 26 2D1213 -63.0 0.0 -78.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 100 26 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 101 27 2D1213 26.0 0.0 32.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 102 27 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 103 28 2D1213 58.3 0.0 72.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 104 28 5E1213 0.5 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 105 34 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 106 34 2D1212 458.0 0.0 572.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 107 34 3E1212 32.5 0.0 40.7 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 108 34 5E1212 22.9 0.0 28.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 109 35 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 110 35 2D1212 371.3 0.0 464.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 111 35 3E1212 28.7 0.0 35.8 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 112 35 5E1212 20.2 0.0 25.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 113 36 2D1213 -0.3 0.0 -0.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 114 36 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 115 37 2D1213 -33.6 0.0 -42.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 116 37 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 117 38 2D1213 -8.7 0.0 -10.8 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 118 38 5E1213 0.4 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 119 45 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 120 45 2D1212 324.7 0.0 405.9 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 121 45 3E1212 25.4 0.0 31.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 122 45 5E1212 17.9 0.0 22.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 123 46 2D1213 0.6 0.0 0.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 124 46 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 125 47 2D1213 -0.3 0.0 -0.4 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 126 47 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 127 48 2D1213 -17.7 0.0 -22.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 128 48 5E1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 129 56 2D1213 0.8 0.0 1.0 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 130 56 5E1213 0.3 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 131 57 2D1213 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 132 57 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 133 58 2D1213 -0.3 0.0 -0.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 134 58 5E1213 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 135 67 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 136 67 2D1313 105.2 0.0 131.6 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 137 67 5E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 138 67 7E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 139 68 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 140 68 2D1313 73.2 0.0 91.4 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 141 68 5E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 142 68 7E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 143 78 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 144 78 2D1313 87.3 0.0 109.2 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 145 78 5E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 146 78 7E1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i