$ Set NoOn $ VERIFY = F$VERIFY(F$TRNLNM("SYLOGIN_VERIFY")) %SET-W-NOTSET, error modifying CFAKU1$DKB0: -SET-E-INVDEV, device is invalid for requested operation $ EXIT $SET DEF 2205 $SET VERIFY=NOIMAGE $ASSIGN B2205EZ.PUN FOR007 $ASSIGN H2205EZ.HAM FOR001 $ASSIGN EAV2205EZ.DAT FOR066 $ASSIGN B2205E.EIG FOR003 $ASSIGN POOLG:B2205E15 FOR015 $ASSIGN POOLG:B2205E16 FOR016 $RUN CRAY:LEAST3007 NPAR 146 NJ 8 FIRSTJ 1.5 1 s 2 p 4 d 0 g 1 i 0 s 0 s 0 s 0 2 s 2 p 4 d 0 g 1 i 0 s 0 s 0 s 0 3 s 2 p 4 d 0 g 1 i 0 s 0 s 0 s 0 4 s 2 p 4 d 0 g 1 i 0 s 0 s 0 s 0 5 s 2 p 4 d 0 g 1 i 0 s 0 s 0 s 0 6 s 2 p 4 d 0 g 0 i 1 s 0 s 0 s 0 7 s 2 p 4 d 0 g 0 i 1 s 0 s 0 s 0 8 s 2 p 4 d 0 g 0 i 1 s 0 s 0 s 0 LS STATES FOR LOWEST CONFIGURATION 1.5 1(3P)4F 1 1.5 1(1D)2D 2 2.5 1(3P)4G 1 2.5 1(3P)4F 2 2.5 1(3P)2F 3 2.5 1(1D)2F 4 2.5 1(1D)2D 5 3.5 1(3P)4H 1 3.5 1(3P)4G 2 3.5 1(3P)4F 3 3.5 1(3P)2G 4 3.5 1(1D)2G 5 3.5 1(1S)2G 6 3.5 1(3P)2F 7 3.5 1(1D)2F 8 4.5 1(3P)4H 1 4.5 1(3P)4G 2 4.5 1(3P)4F 3 4.5 1(3P)2H 4 4.5 1(1D)2H 5 4.5 1(3P)2G 6 4.5 1(1D)2G 7 4.5 1(1S)2G 8 5.5 1(3P)4H 1 5.5 1(3P)4G 2 5.5 1(1D)2I 3 5.5 1(3P)2H 4 5.5 1(1D)2H 5 6.5 1(3P)4H 1 6.5 1(1D)2I 2 TOTAL 30 0 10 25 46 55 49 34 15 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240 55 1 0 0 10 35 81 136 185 219 234 240 240 240 240 240 240 240 240 240 240 240 240 240 240 0 1Ekberg, J.O. and Smitt, R. 1988. Physica Scripta 38, 336-346. 2 3 4 5 6 7 8 9 0 0 0 0 0.300 1.500 2 0.6 30 50 50 30 20 10 10 10 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0.6 0 10 25 30 20 10 10 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22.05 s2p4 5g s2p4 6g s2p4 7g s2p4 8g s2p4 9g s2p4 7i s2p4 8i s2p4 9i SENORITY MIXING CORRECTIONS 0 -1.0 0 -1.0 0 -1.0 0 -1.0 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 0.0 0 s2p4 5g 2 1 F2(22) 82731.5 0.0 103414.4 FIXEDHF 0.800 0 0.0 0 s2p4 5g 3 1 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 5g 4 1 ZETA 2 4333.3 0.0 4333.3 FIXEDHF 1.000 0 0.0 0 s2p4 5g 5 1 ZETA 4 0.9 0.0 0.9 FIXEDHF 1.000 0 0.0 0 s2p4 5g 6 1 F2(24) 3745.7 0.0 4682.1 FIXEDHF 0.800 0 0.0 0 s2p4 5g 7 1 G3(24) 238.5 0.0 298.1 FIXEDHF 0.800 0 0.0 0 s2p4 5g 8 1 G5(24) 167.7 0.0 209.7 FIXEDHF 0.800 0 0.0 0 s2p4 5g 9 2 EAV 863392.3 0.0 863392.3 FIXEDHF 1.000 0 0.0 0 s2p4 6g 10 2 F2(22) 82734.6 0.0 103418.2 FIXEDHF 0.800 0 0.0 0 s2p4 6g 11 2 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 6g 12 2 ZETA 2 4333.4 0.0 4333.4 FIXEDHF 1.000 0 0.0 0 s2p4 6g 13 2 ZETA 4 0.6 0.0 0.6 FIXEDHF 1.000 0 0.0 0 s2p4 6g 14 2 F2(24) 2215.4 0.0 2769.3 FIXEDHF 0.800 0 0.0 0 s2p4 6g 15 2 G3(24) 235.2 0.0 294.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g 16 2 G5(24) 166.0 0.0 207.4 FIXEDHF 0.800 0 0.0 0 s2p4 6g 17 3 EAV 892742.4 0.0 892742.4 FIXEDHF 1.000 0 0.0 0 s2p4 7g 18 3 F2(22) 82741.1 0.0 103426.3 FIXEDHF 0.800 0 0.0 0 s2p4 7g 19 3 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 7g 20 3 ZETA 2 4333.8 0.0 4333.8 FIXEDHF 1.000 0 0.0 0 s2p4 7g 21 3 ZETA 4 0.3 0.0 0.3 FIXEDHF 1.000 0 0.0 0 s2p4 7g 22 3 F2(24) 1413.3 0.0 1766.6 FIXEDHF 0.800 0 0.0 0 s2p4 7g 23 3 G3(24) 188.1 0.0 235.1 FIXEDHF 0.800 0 0.0 0 s2p4 7g 24 3 G5(24) 133.0 0.0 166.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g 25 4 EAV 911776.6 0.0 911776.6 FIXEDHF 1.000 0 0.0 0 s2p4 8g 26 4 F2(22) 82746.4 0.0 103433.0 FIXEDHF 0.800 0 0.0 0 s2p4 8g 27 4 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 8g 28 4 ZETA 2 4334.0 0.0 4334.0 FIXEDHF 1.000 0 0.0 0 s2p4 8g 29 4 ZETA 4 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 s2p4 8g 30 4 F2(24) 954.0 0.0 1192.4 FIXEDHF 0.800 0 0.0 0 s2p4 8g 31 4 G3(24) 143.9 0.0 179.9 FIXEDHF 0.800 0 0.0 0 s2p4 8g 32 4 G5(24) 101.8 0.0 127.3 FIXEDHF 0.800 0 0.0 0 s2p4 8g 33 5 EAV 924817.2 0.0 924817.2 FIXEDHF 1.000 0 0.0 0 s2p4 9g 34 5 F2(22) 82750.1 0.0 103437.7 FIXEDHF 0.800 0 0.0 0 s2p4 9g 35 5 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 9g 36 5 ZETA 2 4334.3 0.0 4334.3 FIXEDHF 1.000 0 0.0 0 s2p4 9g 37 5 ZETA 4 0.2 0.0 0.2 FIXEDHF 1.000 0 0.0 0 s2p4 9g 38 5 F2(24) 673.0 0.0 841.2 FIXEDHF 0.800 0 0.0 0 s2p4 9g 39 5 G3(24) 109.8 0.0 137.2 FIXEDHF 0.800 0 0.0 0 s2p4 9g 40 5 G5(24) 77.8 0.0 97.2 FIXEDHF 0.800 0 0.0 0 s2p4 9g 41 6 EAV 893151.9 0.0 893151.9 FIXEDHF 1.000 0 0.0 0 s2p4 7i 42 6 F2(22) 82760.9 0.0 103451.1 FIXEDHF 0.800 0 0.0 0 s2p4 7i 43 6 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 7i 44 6 ZETA 2 4334.9 0.0 4334.9 FIXEDHF 1.000 0 0.0 0 s2p4 7i 45 6 ZETA 5 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 s2p4 7i 46 6 F2(25) 439.2 0.0 549.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i 47 6 G5(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 7i 48 6 G7(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 7i 49 7 EAV 912045.6 0.0 912045.6 FIXEDHF 1.000 0 0.0 0 s2p4 8i 50 7 F2(22) 82760.9 0.0 103451.1 FIXEDHF 0.800 0 0.0 0 s2p4 8i 51 7 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 8i 52 7 ZETA 2 4334.9 0.0 4334.9 FIXEDHF 1.000 0 0.0 0 s2p4 8i 53 7 ZETA 5 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 s2p4 8i 54 7 F2(25) 294.3 0.0 367.8 FIXEDHF 0.800 0 0.0 0 s2p4 8i 55 7 G5(25) 0.1 0.0 0.2 FIXEDHF 0.800 0 0.0 0 s2p4 8i 56 7 G7(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 8i 57 8 EAV 925003.4 0.0 925003.4 FIXEDHF 1.000 0 0.0 0 s2p4 9i 58 8 F2(22) 82760.9 0.0 103451.1 FIXEDHF 0.800 0 0.0 0 s2p4 9i 59 8 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.0 0 s2p4 9i 60 8 ZETA 2 4334.9 0.0 4334.9 FIXEDHF 1.000 0 0.0 0 s2p4 9i 61 8 ZETA 5 0.1 0.0 0.1 FIXEDHF 1.000 0 0.0 0 s2p4 9i 62 8 F2(25) 206.7 0.0 258.4 FIXEDHF 0.800 0 0.0 0 s2p4 9i 63 8 G5(25) 0.1 0.0 0.2 FIXEDHF 0.800 0 0.0 0 s2p4 9i 64 8 G7(25) 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 9i 65 12 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 66 12 2D2424 2195.9 0.0 2744.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 67 12 3E2424 236.5 0.0 295.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 68 12 5E2424 166.6 0.0 208.2 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 6g 69 13 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 70 13 2D2424 1557.4 0.0 1946.7 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 71 13 3E2424 211.1 0.0 263.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 72 13 5E2424 148.7 0.0 185.9 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7g 73 14 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 74 14 2D2424 1193.7 0.0 1492.1 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 75 14 3E2424 184.3 0.0 230.3 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 76 14 5E2424 129.9 0.0 162.4 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8g 77 15 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 78 15 2D2424 958.2 0.0 1197.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 79 15 3E2424 160.7 0.0 200.9 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 80 15 5E2424 113.3 0.0 141.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9g 81 16 2D2425 634.8 0.0 793.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7i 82 16 5E2425 3.0 0.0 3.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 7i 83 17 2D2425 629.3 0.0 786.6 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8i 84 17 5E2425 3.8 0.0 4.8 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 8i 85 18 2D2425 570.4 0.0 713.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9i 86 18 5E2425 4.0 0.0 5.0 FIXEDHF 0.800 0 0.0 0 s2p4 5g -s2p4 9i 87 23 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 88 23 2D2424 1569.8 0.0 1962.3 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 89 23 3E2424 210.3 0.0 262.8 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 90 23 5E2424 148.5 0.0 185.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7g 91 24 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 92 24 2D2424 1211.6 0.0 1514.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 93 24 3E2424 183.8 0.0 229.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 94 24 5E2424 129.8 0.0 162.3 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8g 95 25 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 96 25 2D2424 977.3 0.0 1221.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 97 25 3E2424 160.4 0.0 200.5 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 98 25 5E2424 113.3 0.0 141.7 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9g 99 26 2D2425 -150.8 0.0 -188.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7i 100 26 5E2425 2.9 0.0 3.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 7i 101 27 2D2425 55.9 0.0 69.9 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8i 102 27 5E2425 3.6 0.0 4.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 8i 103 28 2D2425 131.7 0.0 164.6 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9i 104 28 5E2425 3.8 0.0 4.8 FIXEDHF 0.800 0 0.0 0 s2p4 6g -s2p4 9i 105 34 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 106 34 2D2424 1087.3 0.0 1359.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 107 34 3E2424 164.5 0.0 205.6 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 108 34 5E2424 116.3 0.0 145.4 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8g 109 35 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 110 35 2D2424 880.0 0.0 1100.1 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 111 35 3E2424 143.6 0.0 179.5 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 112 35 5E2424 101.6 0.0 127.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9g 113 36 2D2425 -1.7 0.0 -2.1 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 7i 114 36 5E2425 2.5 0.0 3.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 7i 115 37 2D2425 -81.2 0.0 -101.5 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8i 116 37 5E2425 3.2 0.0 4.0 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 8i 117 38 2D2425 -24.2 0.0 -30.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9i 118 38 5E2425 3.3 0.0 4.2 FIXEDHF 0.800 0 0.0 0 s2p4 7g -s2p4 9i 119 45 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 120 45 2D2424 769.5 0.0 961.8 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 121 45 3E2424 125.7 0.0 157.1 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 122 45 5E2424 89.0 0.0 111.2 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9g 123 46 2D2425 0.3 0.0 0.3 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 7i 124 46 5E2425 2.2 0.0 2.7 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 7i 125 47 2D2425 -1.9 0.0 -2.4 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 8i 126 47 5E2425 2.7 0.0 3.4 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 8i 127 48 2D2425 -43.3 0.0 -54.2 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9i 128 48 5E2425 2.9 0.0 3.6 FIXEDHF 0.800 0 0.0 0 s2p4 8g -s2p4 9i 129 56 2D2425 1.0 0.0 1.2 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 7i 130 56 5E2425 1.9 0.0 2.4 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 7i 131 57 2D2425 -0.3 0.0 -0.3 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 8i 132 57 5E2425 2.4 0.0 3.0 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 8i 133 58 2D2425 -1.8 0.0 -2.3 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 9i 134 58 5E2425 2.5 0.0 3.1 FIXEDHF 0.800 0 0.0 0 s2p4 9g -s2p4 9i 135 67 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 136 67 2D2525 245.0 0.0 306.3 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 137 67 5E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 138 67 7E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 8i 139 68 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 140 68 2D2525 170.3 0.0 212.9 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 141 68 5E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 142 68 7E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 7i -s2p4 9i 143 78 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 144 78 2D2525 203.3 0.0 254.2 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 145 78 5E2525 0.1 0.0 0.2 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 146 78 7E2525 0.1 0.0 0.1 FIXEDHF 0.800 0 0.0 0 s2p4 8i -s2p4 9i 22.05 J 1.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 802676.531 0.407 0.989 1(3P)4F 1 0.145 1(1D)2D 2 2 824040.775 0.791 -0.989 1(1D)2D 2 0.145 1(3P)4F 1 3 851153.707 0.407 -0.990 2(3P)4F 3 -0.141 2(1D)2D 4 4 873152.913 0.792 -0.990 2(1D)2D 4 0.141 2(3P)4F 3 5 880401.601 0.406 -0.990 3(3P)4F 5 -0.138 3(1D)2D 6 6 899376.235 0.406 -0.990 4(3P)4F 7 -0.138 4(1D)2D 8 7 902726.207 0.792 0.990 3(1D)2D 6 -0.139 3(3P)4F 5 8 912382.963 0.406 0.991 5(3P)4F 9 0.137 5(1D)2D 10 9 921883.898 0.792 -0.990 4(1D)2D 8 0.137 4(3P)4F 7 10 934999.740 0.792 0.990 5(1D)2D 10 -0.137 5(3P)4F 9 22.05 J 2.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 802144.632 0.762 0.709 1(3P)4G 1 -0.536 1(3P)4F 2 -0.437 1(3P)2F 3 2 802715.561 0.936 0.749 1(3P)2F 3 -0.646 1(3P)4F 2 -0.145 1(1D)2D 5 3 806750.586 0.765 0.700 1(3P)4G 1 0.529 1(3P)4F 2 0.480 1(3P)2F 3 4 824045.199 1.195 -0.989 1(1D)2D 5 -0.108 1(3P)2F 3 0.097 1(3P)4F 2 5 824973.053 0.856 -0.990 1(1D)2F 4 -0.082 1(3P)4F 2 0.079 1(3P)4G 1 6 850863.807 0.787 -0.668 2(3P)4G 6 0.582 2(3P)4F 7 0.444 2(3P)2F 8 7 851192.134 0.931 0.763 2(3P)2F 8 -0.630 2(3P)4F 7 -0.141 2(1D)2D 10 8 855487.180 0.743 -0.739 2(3P)4G 6 -0.499 2(3P)4F 7 -0.453 2(3P)2F 8 9 873155.957 1.195 0.990 2(1D)2D 10 0.104 2(3P)2F 8 -0.095 2(3P)4F 7 10 873694.981 0.856 -0.990 2(1D)2F 9 0.081 2(3P)4G 6 -0.080 2(3P)4F 7 11 880225.299 0.801 0.645 3(3P)4G 11 -0.609 3(3P)4F 12 -0.442 3(3P)2F 13 12 880432.562 0.928 0.773 3(3P)2F 13 -0.617 3(3P)4F 12 -0.138 3(1D)2D 15 13 884881.207 0.732 -0.758 3(3P)4G 11 -0.483 3(3P)4F 12 -0.437 3(3P)2F 13 14 899262.808 0.810 0.631 4(3P)4G 16 -0.625 4(3P)4F 17 -0.439 4(3P)2F 18 15 899399.830 0.926 0.779 4(3P)2F 18 -0.608 4(3P)4F 17 -0.137 4(1D)2D 20 16 902728.047 1.195 -0.990 3(1D)2D 15 -0.102 3(3P)2F 13 0.094 3(3P)4F 12 17 903063.919 0.856 -0.990 3(1D)2F 14 0.081 3(3P)4G 11 -0.079 3(3P)4F 12 18 903946.222 0.726 -0.768 4(3P)4G 16 -0.474 4(3P)4F 17 -0.428 4(3P)2F 18 19 912304.572 0.816 0.637 5(3P)4F 22 -0.622 5(3P)4G 21 0.434 5(3P)2F 23 20 912402.001 0.924 -0.786 5(3P)2F 23 0.599 5(3P)4F 22 0.136 5(1D)2D 25 J 2.5 21 917005.487 0.722 -0.776 5(3P)4G 21 -0.469 5(3P)4F 22 -0.422 5(3P)2F 23 22 921885.122 1.195 0.990 4(1D)2D 20 0.101 4(3P)2F 18 -0.093 4(3P)4F 17 23 922109.967 0.856 0.991 4(1D)2F 19 -0.082 4(3P)4G 16 0.079 4(3P)4F 17 24 935000.838 1.195 0.990 5(1D)2D 25 0.101 5(3P)2F 23 -0.093 5(3P)4F 22 25 935155.763 0.856 -0.991 5(1D)2F 24 0.082 5(3P)4G 21 -0.079 5(3P)4F 22 22.05 J 3.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 801848.530 0.972 0.701 1(3P)4G 2 0.468 1(3P)2G 4 -0.323 1(3P)2F 7 2 802193.606 1.059 0.604 1(3P)2G 4 0.572 1(3P)4F 3 -0.393 1(3P)2F 7 3 806782.981 1.075 0.632 1(3P)4F 3 -0.532 1(3P)2G 4 0.462 1(3P)4G 2 4 807331.711 0.908 0.713 1(3P)4H 1 -0.613 1(3P)2F 7 -0.323 1(3P)4F 3 5 808348.797 0.905 0.630 1(3P)4H 1 0.503 1(3P)2F 7 0.378 1(3P)4G 2 6 824964.429 1.143 -0.991 1(1D)2F 8 -0.096 1(3P)4F 3 -0.061 1(3P)2G 4 7 825621.936 0.890 -0.991 1(1D)2G 5 -0.083 1(3P)4G 2 -0.072 1(3P)2G 4 8 850687.354 0.983 -0.703 2(3P)4G 10 -0.424 2(3P)2G 12 0.342 2(3P)4F 11 9 850909.361 1.068 -0.599 2(3P)2G 12 -0.583 2(3P)4F 11 0.435 2(3P)2F 15 10 855246.170 0.889 -0.988 1(1S)2G 6 -0.085 1(3P)4H 1 -0.059 1(3P)2F 7 11 855521.395 1.060 -0.604 2(3P)4F 11 0.557 2(3P)2G 12 -0.489 2(3P)4G 10 12 855856.011 0.910 -0.707 2(3P)4H 9 0.622 2(3P)2F 15 0.312 2(3P)4F 11 13 857000.775 0.898 0.631 2(3P)4H 9 0.480 2(3P)2F 15 0.397 2(3P)4G 10 14 873685.753 1.143 0.991 2(1D)2F 16 0.094 2(3P)4F 11 0.062 2(3P)2G 12 15 874099.935 0.890 0.990 2(1D)2G 13 0.083 2(3P)4G 10 0.072 2(3P)2G 12 16 880113.322 0.990 0.702 3(3P)4G 18 0.399 3(3P)2G 20 -0.375 3(3P)4F 19 17 880260.355 1.072 -0.596 3(3P)2G 20 -0.584 3(3P)4F 19 0.459 3(3P)2F 23 18 880687.582 0.670 0.991 6(3P)4H 41 0.136 6(1D)2G 42 19 884907.920 1.053 0.589 3(3P)4F 19 -0.570 3(3P)2G 20 0.503 3(3P)4G 18 20 885124.850 0.911 0.703 3(3P)4H 17 -0.625 3(3P)2F 23 -0.307 3(3P)4F 19 J 3.5 21 886341.569 0.894 -0.631 3(3P)4H 17 -0.466 3(3P)2F 23 -0.410 3(3P)4G 18 22 899187.128 0.994 0.700 4(3P)4G 26 -0.394 4(3P)4F 27 0.385 4(3P)2G 28 23 899289.194 1.073 0.595 4(3P)2G 28 0.583 4(3P)4F 27 -0.472 4(3P)2F 31 24 899563.721 0.670 -0.991 7(3P)4H 43 -0.136 7(1D)2G 44 25 903056.386 1.142 -0.989 3(1D)2F 24 -0.095 3(3P)4F 19 -0.059 3(3P)2G 20 26 903089.719 0.891 -0.873 3(1D)2G 21 -0.456 2(1S)2G 14 -0.093 6(1D)2G 42 27 903393.327 0.885 -0.984 6(1D)2G 42 0.135 6(3P)4H 41 0.113 3(1D)2G 21 28 903965.550 1.048 -0.579 4(3P)4F 27 0.577 4(3P)2G 28 -0.509 4(3P)4G 26 29 904111.406 0.911 0.693 4(3P)4H 25 -0.618 4(3P)2F 31 -0.302 4(3P)4F 27 30 904156.404 0.889 0.868 2(1S)2G 14 -0.447 3(1D)2G 21 -0.108 4(3P)4H 25 22.05 J 4.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 801809.921 1.152 0.831 1(3P)4G 2 -0.412 1(3P)4H 1 -0.330 1(3P)4F 3 2 801899.024 1.086 -0.820 1(3P)2G 6 0.415 1(3P)2H 4 -0.275 1(3P)4F 3 3 806872.642 1.003 0.658 1(3P)4H 1 0.505 1(3P)2H 4 0.476 1(3P)2G 6 4 807322.115 1.137 -0.709 1(3P)4F 3 -0.548 1(3P)2H 4 0.427 1(3P)4H 1 5 808345.020 1.114 0.552 1(3P)4F 3 -0.512 1(3P)2H 4 0.426 1(3P)4G 2 6 825617.795 1.112 0.991 1(1D)2G 7 0.092 1(3P)4G 2 -0.062 1(3P)4F 3 7 825698.524 0.911 -0.991 1(1D)2H 5 0.084 1(3P)2G 6 -0.066 1(3P)4H 1 8 850654.180 1.153 -0.814 2(3P)4G 10 0.427 2(3P)4H 9 0.360 2(3P)4F 11 9 850738.314 1.080 -0.801 2(3P)2G 14 0.438 2(3P)2H 12 -0.283 2(3P)4F 11 10 855246.917 1.111 -0.990 1(1S)2G 8 -0.069 1(3P)4F 3 0.066 1(3P)2H 4 11 855580.710 1.010 -0.644 2(3P)4H 9 -0.504 2(3P)2G 14 -0.487 2(3P)2H 12 12 855844.426 1.138 -0.709 2(3P)4F 11 -0.549 2(3P)2H 12 0.421 2(3P)4H 9 13 856996.703 1.110 0.528 2(3P)4F 11 -0.511 2(3P)2H 12 0.448 2(3P)4G 10 14 874094.759 1.111 -0.986 2(1D)2G 15 -0.098 2(1D)2H 13 -0.087 2(3P)4G 10 15 874112.169 0.913 0.986 2(1D)2H 13 -0.098 2(1D)2G 15 -0.081 2(3P)2G 14 16 880088.075 1.153 0.803 3(3P)4G 18 -0.436 3(3P)4H 17 -0.375 3(3P)4F 19 17 880152.940 1.078 -0.790 3(3P)2G 22 0.448 3(3P)2H 20 -0.289 3(3P)4F 19 18 880629.698 0.852 -0.651 6(3P)4I 41 0.580 6(3P)4H 42 0.471 6(3P)2H 43 19 880688.221 0.936 0.768 6(3P)2H 43 -0.625 6(3P)4H 42 -0.136 6(1D)2G 45 20 884948.460 1.014 0.635 3(3P)4H 17 0.518 3(3P)2G 22 0.479 3(3P)2H 20 22.05 J 5.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 801803.132 1.225 -0.827 1(3P)4G 2 0.471 1(3P)4H 1 -0.278 1(3P)2H 4 2 802456.517 1.099 0.843 1(3P)2H 4 0.518 1(3P)4H 1 0.140 1(1D)2I 3 3 806846.519 1.168 0.706 1(3P)4H 1 0.553 1(3P)4G 2 -0.442 1(3P)2H 4 4 824519.902 0.926 -0.990 1(1D)2I 3 0.119 1(3P)2H 4 0.074 1(3P)4H 1 5 825704.625 1.093 -0.991 1(1D)2H 5 0.098 1(3P)4G 2 -0.072 1(3P)4H 1 6 850650.194 1.220 -0.805 2(3P)4G 7 0.503 2(3P)4H 6 -0.287 2(3P)2H 9 7 851033.021 1.099 -0.847 2(3P)2H 9 -0.514 2(3P)4H 6 -0.138 2(1D)2I 8 8 855551.250 1.173 -0.688 2(3P)4H 6 -0.585 2(3P)4G 7 0.430 2(3P)2H 9 9 873420.471 0.926 0.990 2(1D)2I 8 -0.117 2(3P)2H 9 -0.073 2(3P)4H 6 10 874116.897 1.093 0.991 2(1D)2H 10 -0.101 2(3P)4G 7 0.072 2(3P)4H 6 22.05 J 6.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 802434.155 1.228 0.990 1(3P)4H 1 0.140 1(1D)2I 2 2 824523.295 1.080 -0.990 1(1D)2I 2 0.140 1(3P)4H 1 3 851009.374 1.228 0.990 2(3P)4H 3 0.138 2(1D)2I 4 4 873422.613 1.080 -0.990 2(1D)2I 4 0.138 2(3P)4H 3 5 880307.824 1.228 -0.991 3(3P)4H 5 -0.137 3(1D)2I 6 6 880595.678 1.110 0.694 6(3P)4I 12 -0.461 6(3P)4H 13 -0.414 6(3P)2I 16 7 880600.218 1.028 0.652 6(3P)2I 16 -0.497 6(3P)4K 11 -0.402 6(3P)2K 14 8 885370.792 1.008 0.602 6(3P)4K 11 0.545 6(3P)2I 16 0.471 6(3P)2K 14 9 885432.515 1.089 -0.704 6(3P)4H 13 -0.553 6(3P)2K 14 0.433 6(3P)4K 11 10 886741.873 1.077 0.532 6(3P)4H 13 -0.486 6(3P)2K 14 0.477 6(3P)4I 12 22.05 J 7.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 880600.817 1.150 -0.757 6(3P)4I 2 0.539 6(3P)4K 1 -0.344 6(3P)2K 4 2 880667.441 1.071 0.834 6(3P)2K 4 0.534 6(3P)4K 1 0.136 6(1D)2L 3 3 885371.425 1.132 0.645 6(3P)4I 2 0.643 6(3P)4K 1 -0.413 6(3P)2K 4 4 899506.008 1.150 -0.755 7(3P)4I 7 0.542 7(3P)4K 6 -0.345 7(3P)2K 9 5 899550.190 1.071 -0.835 7(3P)2K 9 -0.534 7(3P)4K 6 -0.136 7(1D)2L 8 6 903432.991 0.943 -0.991 6(1D)2L 3 0.114 6(3P)2K 4 0.073 6(3P)4K 1 7 903570.271 1.068 0.991 6(1D)2K 5 -0.102 6(3P)4I 2 0.074 6(3P)4K 1 8 904270.590 1.133 -0.648 7(3P)4I 7 -0.641 7(3P)4K 6 0.411 7(3P)2K 9 9 912470.719 1.150 -0.753 8(3P)4I 12 0.544 8(3P)4K 11 -0.345 8(3P)2K 14 10 912501.415 1.071 -0.835 8(3P)2K 14 -0.533 8(3P)4K 11 -0.136 8(1D)2L 13 22.05 J 8.5 1 s2p4 5g 2 s2p4 6g 3 s2p4 7g 4 s2p4 8g 5 s2p4 9g 6 s2p4 7i 7 s2p4 8i 8 s2p4 9i OBSERVED OBSERVED CALC OBSERVED ENERGY EIGENVALUE E-O G G LABEL PRINCIPAL EIGENVECTOR COMPONENTS 1 880668.069 1.175 0.991 6(3P)4K 1 0.136 6(1D)2L 2 2 899550.818 1.175 -0.991 7(3P)4K 3 -0.136 7(1D)2L 4 3 903433.628 1.061 -0.991 6(1D)2L 2 0.136 6(3P)4K 1 4 912502.043 1.175 0.991 8(3P)4K 5 0.136 8(1D)2L 6 5 922349.969 1.061 -0.991 7(1D)2L 4 0.136 7(3P)4K 3 6 935321.481 1.061 0.991 8(1D)2L 6 -0.136 8(3P)4K 5 KURUCZ job terminated at 23-MAR-2016 17:18:42.36 Accounting information: Buffered I/O count: 150 Peak working set size: 9296 Direct I/O count: 170 Peak virtual size: 322592 Page faults: 2061 Mounted volumes: 0 Charged CPU time: 0 00:00:00.22 Elapsed time: 0 00:00:01.84