$SET DEF 2205 $SET VERIFY=NOIMAGE $ASSIGN B2205EZ.PUN FOR007 $ASSIGN H2205EZ.HAM FOR001 $ASSIGN EAV2205EZ.DAT FOR066 $ASSIGN C2205EZ.EIG FOR003 $ASSIGN POOLG:B2205E15 FOR015 $ASSIGN POOLG:B2205E16 FOR016 $RUN CRAY:LEAST3007 1Ekberg, J.O. and Smitt, R. 1988. Physica Scripta 38, 336-346. 2 3 4 5 6 7 8 9 1 0 0 0 .3 1.5 1 0.6 30 50 50 30 20 10 10 10 10 0 0 0 0 0 0 22.05 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 814713.1 0.0 814713.1 FIXEDHF 1.000 0 0.000 0 s2p4 5g E 2 1 F2(22) 82731.5 0.0 103414.4 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 2 4333.3 0.0 4333.3 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 5 1 ZETA 4 0.9 0.0 0.9 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 6 1 F2(24) 3745.7 0.0 4682.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g f 7 1 G3(24) 238.5 0.0 298.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 8 1 G5(24) 167.7 0.0 209.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 9 2 EAV 863392.3 0.0 863392.3 FIXEDHF 1.000 0 0.000 0 s2p4 6g E 10 2 F2(22) 82734.6 0.0 103418.2 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 2 4333.4 0.0 4333.4 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 13 2 ZETA 4 0.6 0.0 0.6 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 14 2 F2(24) 2215.4 0.0 2769.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g f 15 2 G3(24) 235.2 0.0 294.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 16 2 G5(24) 166.0 0.0 207.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 17 3 EAV 892742.4 0.0 892742.4 FIXEDHF 1.000 0 0.000 0 s2p4 7g E 18 3 F2(22) 82741.1 0.0 103426.3 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 2 4333.8 0.0 4333.8 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 21 3 ZETA 4 0.3 0.0 0.3 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 22 3 F2(24) 1413.3 0.0 1766.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g f 23 3 G3(24) 188.1 0.0 235.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 24 3 G5(24) 133.0 0.0 166.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 25 4 EAV 911776.6 0.0 911776.6 FIXEDHF 1.000 0 0.000 0 s2p4 8g E 26 4 F2(22) 82746.4 0.0 103433.0 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 2 4334.0 0.0 4334.0 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 29 4 ZETA 4 0.2 0.0 0.2 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 30 4 F2(24) 954.0 0.0 1192.4 FIXEDHF 0.800 0 0.000 0 s2p4 8g f 31 4 G3(24) 143.9 0.0 179.9 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 32 4 G5(24) 101.8 0.0 127.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 33 5 EAV 924817.2 0.0 924817.2 FIXEDHF 1.000 0 0.000 0 s2p4 9g E 34 5 F2(22) 82750.1 0.0 103437.7 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 2 4334.3 0.0 4334.3 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 37 5 ZETA 4 0.2 0.0 0.2 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 38 5 F2(24) 673.0 0.0 841.2 FIXEDHF 0.800 0 0.000 0 s2p4 9g f 39 5 G3(24) 109.8 0.0 137.2 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 40 5 G5(24) 77.8 0.0 97.2 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 41 6 EAV 893151.9 0.0 893151.9 FIXEDHF 1.000 0 0.000 0 s2p4 7i E 42 6 F2(22) 82760.9 0.0 103451.1 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 2 4334.9 0.0 4334.9 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 45 6 ZETA 5 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 46 6 F2(25) 439.2 0.0 549.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i f 47 6 G5(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 48 6 G7(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 49 7 EAV 912045.6 0.0 912045.6 FIXEDHF 1.000 0 0.000 0 s2p4 8i E 50 7 F2(22) 82760.9 0.0 103451.1 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 2 4334.9 0.0 4334.9 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 53 7 ZETA 5 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 54 7 F2(25) 294.3 0.0 367.8 FIXEDHF 0.800 0 0.000 0 s2p4 8i f 55 7 G5(25) 0.1 0.0 0.2 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 56 7 G7(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 57 8 EAV 925003.4 0.0 925003.4 FIXEDHF 1.000 0 0.000 0 s2p4 9i E 58 8 F2(22) 82760.9 0.0 103451.1 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 2 4334.9 0.0 4334.9 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 61 8 ZETA 5 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 62 8 F2(25) 206.7 0.0 258.4 FIXEDHF 0.800 0 0.000 0 s2p4 9i f 63 8 G5(25) 0.1 0.0 0.2 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 64 8 G7(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 65 12 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 66 12 2D2424 2195.9 0.0 2744.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 67 12 3E2424 236.5 0.0 295.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 68 12 5E2424 166.6 0.0 208.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 69 13 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 70 13 2D2424 1557.4 0.0 1946.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 71 13 3E2424 211.1 0.0 263.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 72 13 5E2424 148.7 0.0 185.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 73 14 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 74 14 2D2424 1193.7 0.0 1492.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 75 14 3E2424 184.3 0.0 230.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 76 14 5E2424 129.9 0.0 162.4 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 77 15 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 78 15 2D2424 958.2 0.0 1197.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 79 15 3E2424 160.7 0.0 200.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 80 15 5E2424 113.3 0.0 141.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 81 16 2D2425 634.8 0.0 793.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 82 16 5E2425 3.0 0.0 3.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 83 17 2D2425 629.3 0.0 786.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 84 17 5E2425 3.8 0.0 4.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 85 18 2D2425 570.4 0.0 713.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 86 18 5E2425 4.0 0.0 5.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 87 23 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 88 23 2D2424 1569.8 0.0 1962.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 89 23 3E2424 210.3 0.0 262.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 90 23 5E2424 148.5 0.0 185.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 91 24 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 92 24 2D2424 1211.6 0.0 1514.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 93 24 3E2424 183.8 0.0 229.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 94 24 5E2424 129.8 0.0 162.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 95 25 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 96 25 2D2424 977.3 0.0 1221.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 97 25 3E2424 160.4 0.0 200.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 98 25 5E2424 113.3 0.0 141.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 99 26 2D2425 -150.8 0.0 -188.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 100 26 5E2425 2.9 0.0 3.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 101 27 2D2425 55.9 0.0 69.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 102 27 5E2425 3.6 0.0 4.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 103 28 2D2425 131.7 0.0 164.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 104 28 5E2425 3.8 0.0 4.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 105 34 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 106 34 2D2424 1087.3 0.0 1359.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 107 34 3E2424 164.5 0.0 205.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 108 34 5E2424 116.3 0.0 145.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 109 35 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 110 35 2D2424 880.0 0.0 1100.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 111 35 3E2424 143.6 0.0 179.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 112 35 5E2424 101.6 0.0 127.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 113 36 2D2425 -1.7 0.0 -2.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 114 36 5E2425 2.5 0.0 3.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 115 37 2D2425 -81.2 0.0 -101.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 116 37 5E2425 3.2 0.0 4.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 117 38 2D2425 -24.2 0.0 -30.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 118 38 5E2425 3.3 0.0 4.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 119 45 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 120 45 2D2424 769.5 0.0 961.8 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 121 45 3E2424 125.7 0.0 157.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 122 45 5E2424 89.0 0.0 111.2 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 123 46 2D2425 0.3 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 124 46 5E2425 2.2 0.0 2.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 125 47 2D2425 -1.9 0.0 -2.4 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 126 47 5E2425 2.7 0.0 3.4 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 127 48 2D2425 -43.3 0.0 -54.2 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 128 48 5E2425 2.9 0.0 3.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 129 56 2D2425 1.0 0.0 1.2 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 130 56 5E2425 1.9 0.0 2.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 131 57 2D2425 -0.3 0.0 -0.3 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 132 57 5E2425 2.4 0.0 3.0 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 133 58 2D2425 -1.8 0.0 -2.3 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 134 58 5E2425 2.5 0.0 3.1 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 135 67 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 136 67 2D2525 245.0 0.0 306.3 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 137 67 5E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 138 67 7E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 139 68 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 140 68 2D2525 170.3 0.0 212.9 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 141 68 5E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 142 68 7E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 143 78 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 144 78 2D2525 203.3 0.0 254.2 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 145 78 5E2525 0.1 0.0 0.2 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 146 78 7E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i