Fe III, Orth. Mon Aug 21 14:54:19 1995 J= .0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 130868.740 130856.298 12.442 100% 2|2P3)3P + 0% 2|2S5)1S + 0% 1|3P2) + 0% 2|4D5)5D 102410.100 102452.995 -42.895 95% 2|2S5)1S + 3% 1|1S0) + 2% 1|1S4) + 0% 2|2P3)3P - 98593.740 - 73% 1|1S0) + 22% 1|1S4) + 5% 2|2S5)1S + 0% 3|1S0)1S 73936.030 73932.841 3.189 99% 2|4P3)3P + 1% 2|4D5)5D + 0% 2|2S5)1S + 0% 1|3P4) 69747.690 69742.449 5.241 99% 2|4D5)5D + 1% 2|4P3)3P + 0% 1|5D4) + 0% 2|2P3)3P 49149.270 49151.502 -2.232 62% 1|3P2) + 37% 1|3P4) + 0% 1|1S4) + 0% 3|3P2)3P 34811.740 34815.279 -3.539 76% 1|1S4) + 23% 1|1S0) + 1% 1|3P4) + 0% 2|2S5)1S 21207.760 21208.231 -.471 62% 1|3P4) + 37% 1|3P2) + 1% 1|1S4) + 0% 1|5D4) 1027.000 1033.098 -6.098 100% 1|5D4) + 0% 1|3P2) + 0% 1|3P4) + 0% 3|5D4)5D J= 1.0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 138914.350 138895.248 19.102 76% 2|2D1)3D + 23% 2|2D5)3D + 1% 2|2P3)1P + 0% 2|2D3)3D 134443.690 134452.621 -8.931 99% 2|2P3)1P + 1% 2|2D1)3D + 0% 2|2D5)3D + 0% 2|2S5)3S 130861.650 130853.422 8.228 100% 2|2P3)3P + 0% 2|2D1)3D + 0% 2|2S5)3S + 0% 2|2D5)3D 105895.080 105899.810 -4.730 100% 2|2D3)3D + 0% 2|2D1)3D + 0% 2|4D5)3D + 0% 2|4D5)5D 98662.520 98645.215 17.305 100% 2|2S5)3S + 0% 2|4P3)5P + 0% 2|2P3)3P + 0% 2|2P3)1P 83647.000 83644.702 2.298 63% 2|4F3)5F + 29% 2|2D5)3D + 8% 2|2D1)3D + 0% 2|4D5)3D 82494.940 82484.851 10.089 47% 2|2D5)3D + 37% 2|4F3)5F + 15% 2|2D1)3D + 0% 2|4P3)3P 77075.390 77070.625 4.765 97% 2|4D5)3D + 3% 2|4P3)3P + 0% 2|4F3)5F + 0% 2|2D3)3D 73849.130 73843.280 5.850 97% 2|4P3)3P + 3% 2|4D5)3D + 1% 2|4D5)5D + 0% 2|2D5)3D 69788.230 69785.054 3.176 98% 2|4D5)5D + 2% 2|4P3)5P + 1% 2|4P3)3P + 0% 2|4F3)5F 66591.780 66593.157 -1.377 98% 2|4P3)5P + 2% 2|4D5)5D + 0% 2|2S5)3S + 0% 2|2D5)3D 49576.820 49577.513 -.693 62% 1|3P2) + 38% 1|3P4) + 0% 3|3P2)3P + 0% 2|4P3)3P 30725.340 30732.447 -7.107 100% 1|3D4) + 0% 1|3P2) + 0% 1|3P4) + 0% 2|2D5)3D 20687.780 20688.443 -.663 62% 1|3P4) + 38% 1|3P2) + 0% 1|5D4) + 0% 1|3D4) 932.060 937.556 -5.496 100% 1|5D4) + 0% 1|3P2) + 0% 1|3P4) + 0% 3|5D4)5D J= 2.0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 142460.340 142467.474 -7.134 76% 2|2D1)1D + 23% 2|2D5)1D + 0% 2|2P3)3P + 0% 2|2D3)3D 138880.940 138872.205 8.735 76% 2|2D1)3D + 23% 2|2D5)3D + 0% 2|2P3)3P + 0% 2|2D3)3D 130856.740 130856.164 .576 100% 2|2P3)3P + 0% 2|2D1)3D + 0% 2|2D5)3D + 0% 2|2D1)1D 109570.800 109560.435 10.365 100% 2|2D3)1D + 0% 2|2F5)3F + 0% 2|2D1)1D + 0% 2|2D5)1D 105906.020 105908.092 -2.072 100% 2|2D3)3D + 0% 2|2D1)3D + 0% 2|2F5)3F + 0% 2|4D5)5D 93412.830 93417.229 -4.399 97% 2|2F5)3F + 3% 2|4F3)3F + 0% 2|4F3)5F + 0% 2|2F3)3F 90423.540 90417.760 5.780 95% 2|4F3)3F + 3% 2|2F5)3F + 1% 2|2D5)1D + 0% 2|2D1)1D 86846.990 86859.857 -12.867 65% 2|2D5)1D + 20% 2|2D1)1D + 12% 2|2F3)3F + 1% 2|4F3)3F 84369.880 84365.052 4.828 62% 2|2F3)3F + 16% 2|2D5)3D + 9% 2|2D5)1D + 5% 2|2D1)3D 83358.950 83355.291 3.659 75% 2|4F3)5F + 14% 2|2F3)3F + 8% 2|2D5)3D + 2% 2|2D1)3D 82410.930 82401.691 9.239 51% 2|2D5)3D + 20% 2|4F3)5F + 16% 2|2D1)3D + 11% 2|2F3)3F 77102.410 77101.127 1.283 90% 2|4D5)3D + 4% 1|1D2) + 4% 2|4P3)3P + 1% 1|1D4) 77044.530 77046.825 -2.295 73% 1|1D2) + 21% 1|1D4) + 5% 2|4D5)3D + 0% 2|4P3)3P 73727.790 73721.771 6.019 94% 2|4P3)3P + 4% 2|4D5)3D + 0% 2|2D5)1D + 0% 2|4D5)5D 69837.890 69837.673 .217 96% 2|4D5)5D + 4% 2|4P3)5P + 0% 2|4P3)3P + 0% 2|4F3)5F 66523.020 66523.435 -.415 96% 2|4P3)5P + 4% 2|4D5)5D + 0% 2|2D5)3D + 0% 2|2D1)3D 63494.580 63490.644 3.936 100% 2|4G5)5G + 0% 2|2F3)3F + 0% 2|4F3)5F + 0% 2|4F3)3F 50411.690 50414.096 -2.406 61% 1|3P2) + 38% 1|3P4) + 0% 3|3P2)3P + 0% 1|1D4) 50184.650 50183.828 .822 79% 1|3F2) + 20% 1|3F4) + 0% 3|3F2)3F + 0% 1|3D4) 41000.090 41003.697 -3.607 100% 2|6S5)5S + 0% 2|4P3)3P + 0% 2|4P3)5P + 0% 1|3P2) 35802.990 35805.794 -2.804 77% 1|1D4) + 22% 1|1D2) + 1% 1|3D4) + 0% 1|3F2) 30715.680 30720.288 -4.608 99% 1|3D4) + 1% 1|1D4) + 0% 1|1D2) + 0% 1|3P2) 21856.760 21855.936 .824 79% 1|3F4) + 20% 1|3F2) + 0% 1|1D4) + 0% 1|1D2) 19404.190 19408.301 -4.111 61% 1|3P4) + 38% 1|3P2) + 0% 1|3D4) + 0% 1|5D4) 738.550 742.086 -3.536 100% 1|5D4) + 0% 1|3P2) + 0% 1|3P4) + 0% 3|5D4)5D J= 3.0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 138852.680 138860.648 -7.968 76% 2|2D1)3D + 23% 2|2D5)3D + 0% 2|4F3)5F + 0% 2|4P3)5P 114351.930 114349.339 2.591 100% 2|2G3)3G + 0% 2|2G5)3G + 0% 2|2F5)1F + 0% 2|2F5)3F 105929.000 105927.543 1.457 99% 2|2D3)3D + 0% 2|2F5)1F + 0% 2|2F5)3F + 0% 2|2D5)3D 97041.300 97028.732 12.568 98% 2|2F5)1F + 1% 2|2F3)1F + 1% 2|4F3)3F + 0% 2|2D3)3D 93392.300 93394.118 -1.818 98% 2|2F5)3F + 1% 2|4F3)3F + 0% 2|2F3)3F + 0% 2|4F3)5F 90483.930 90482.867 1.063 89% 2|4F3)3F + 9% 2|2G5)3G + 1% 2|2F5)1F + 1% 2|2F5)3F 89697.470 89692.535 4.935 88% 2|2G5)3G + 8% 2|4F3)3F + 3% 2|2F3)1F + 0% 2|2F3)3F 87901.860 87902.332 -.472 93% 2|2F3)1F + 2% 2|2G5)3G + 2% 2|2D5)3D + 1% 2|2F5)1F 84671.830 84669.626 2.204 77% 2|2F3)3F + 14% 2|2D5)3D + 4% 2|2D1)3D + 2% 2|4F3)5F 83237.970 83236.382 1.588 89% 2|4F3)5F + 6% 2|2F3)3F + 3% 2|2D5)3D + 1% 2|2D1)3D 82382.820 82373.960 8.860 57% 2|2D5)3D + 18% 2|2D1)3D + 15% 2|2F3)3F + 8% 2|4F3)5F 76956.760 76954.743 2.017 99% 2|4D5)3D + 0% 2|4F3)3F + 0% 2|2F3)1F + 0% 2|2F3)3F 70725.220 70719.865 5.355 100% 2|4G5)3G + 0% 2|2F3)1F + 0% 2|2F3)3F + 0% 2|4F3)3F 69836.890 69838.632 -1.742 95% 2|4D5)5D + 4% 2|4P3)5P + 0% 2|4F3)5F + 0% 2|2D3)3D 66464.800 66465.472 -.672 95% 2|4P3)5P + 4% 2|4D5)5D + 0% 2|2D5)3D + 0% 2|2D1)3D 63494.380 63491.252 3.128 100% 2|4G5)5G + 0% 2|2F3)3F + 0% 2|4F3)5F + 0% 2|4F3)3F 50294.890 50295.697 -.807 78% 1|3F2) + 21% 1|3F4) + 1% 1|1F4) + 0% 1|3D4) 42896.000 42898.391 -2.391 99% 1|1F4) + 1% 1|3F2) + 0% 1|3F4) + 0% 1|3D4) 30857.320 30855.488 1.832 100% 1|3D4) + 0% 1|1F4) + 0% 1|3F4) + 0% 2|2D5)3D 30089.420 30087.816 1.604 100% 2|6S5)7S + 0% 2|4P3)5P + 0% 2|2D5)3D + 0% 1|3D4) 25142.000 25141.887 .113 98% 1|3G4) + 2% 1|3F4) + 0% 1|3F2) + 0% 1|1F4) 21699.440 21700.506 -1.066 77% 1|3F4) + 21% 1|3F2) + 2% 1|3G4) + 0% 1|5D4) 435.800 436.649 -.849 100% 1|5D4) + 0% 1|3F4) + 0% 3|5D4)5D + 0% 1|3D4) J= 4.0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 117949.920 117943.787 6.133 100% 2|2G3)1G + 0% 2|2F5)3F + 0% 2|2G5)3G + 0% 1|1G2) 114340.020 114341.173 -1.153 100% 2|2G3)3G + 0% 2|2F5)3F + 0% 2|2G5)1G + 0% 2|2G5)3G 93512.520 93513.293 -.773 78% 2|2G5)1G + 18% 2|2F5)3F + 3% 2|4F3)3F + 1% 2|2H3)3H 93388.530 93388.752 -.222 80% 2|2F5)3F + 18% 2|2G5)1G + 1% 2|2F3)3F + 0% 2|4F3)5F 90472.370 90477.474 -5.104 82% 2|4F3)3F + 15% 2|2G5)3G + 3% 2|2G5)1G + 0% 2|2H3)3H 89783.550 89781.280 2.270 72% 2|2G5)3G + 15% 2|4F3)3F + 13% 2|2H3)3H + 0% 2|4F3)5F 88663.860 88662.244 1.616 86% 2|2H3)3H + 13% 2|2G5)3G + 1% 2|2G5)1G + 1% 2|4F3)3F 84159.500 84156.528 2.972 97% 2|2F3)3F + 2% 2|4F3)5F + 1% 2|2F5)3F + 0% 2|2G5)3G 83161.600 83162.924 -1.324 97% 2|4F3)5F + 1% 2|2F3)3F + 0% 2|2F5)3F + 0% 2|2G5)3G 70728.930 70728.145 .785 100% 2|4G5)3G + 0% 2|2F3)3F + 0% 2|4D5)5D + 0% 2|4F3)3F 69695.890 69695.578 .312 100% 2|4D5)5D + 0% 2|4F3)5F + 0% 2|2F3)3F + 0% 2|4G5)3G 63487.080 63485.466 1.614 100% 2|4G5)5G + 0% 2|2F3)3F + 0% 2|4F3)5F + 0% 2|2H3)3H 57221.010 57222.343 -1.333 65% 1|1G2) + 35% 1|1G4) + 0% 1|3F2) + 0% 1|3F4) 50275.840 50278.419 -2.579 78% 1|3F2) + 22% 1|3F4) + 0% 1|1G2) + 0% 3|3F2)3F 30886.010 30887.999 -1.989 65% 1|1G4) + 34% 1|1G2) + 0% 1|3F4) + 0% 1|3H4) 24940.950 24940.515 .435 97% 1|3G4) + 2% 1|3F4) + 1% 1|3H4) + 0% 1|3F2) 21461.670 21465.604 -3.934 74% 1|3F4) + 21% 1|3F2) + 2% 1|3G4) + 2% 1|3H4) 20481.580 20481.197 .383 97% 1|3H4) + 1% 1|3G4) + 1% 1|3F4) + 0% 1|1G4) .000 -3.057 3.057 100% 1|5D4) + 0% 1|3F4) + 0% 1|3F2) + 0% 3|5D4)5D J= 5.0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 114325.290 114330.785 -5.495 100% 2|2G3)3G + 0% 2|2G5)3G + 0% 2|4G5)5G + 0% 1|3G4) 92523.710 92523.317 .393 98% 2|2H3)1H + 2% 2|2G5)3G + 0% 2|2I5)3I + 0% 2|4G5)3G 89907.840 89907.112 .728 82% 2|2G5)3G + 15% 2|2H3)3H + 2% 2|2H3)1H + 1% 2|4F3)5F 88694.690 88693.684 1.006 84% 2|2H3)3H + 15% 2|2G5)3G + 0% 2|2I5)3I + 0% 2|2H3)1H 83138.370 83143.345 -4.975 99% 2|4F3)5F + 1% 2|2G5)3G + 0% 2|4G5)5G + 0% 2|4G5)3G 79860.500 79859.425 1.075 99% 2|2I5)3I + 0% 2|2H3)3H + 0% 2|2H3)1H + 0% 2|4G5)3G 70694.170 70698.320 -4.150 100% 2|4G5)3G + 0% 2|2H3)1H + 0% 2|2H3)3H + 0% 2|4F3)5F 63466.670 63467.407 -.737 100% 2|4G5)5G + 0% 2|4F3)5F + 0% 2|2H3)3H + 0% 2|2G3)3G 24558.250 24561.484 -3.234 99% 1|3G4) + 1% 1|3H4) + 0% 3|3G4)3G + 0% 2|4G5)3G 20300.320 20300.633 -.313 99% 1|3H4) + 1% 1|3G4) + 0% 3|3H4)3H + 0% 2|2H3)3H J= 6.0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 88923.090 88924.721 -1.631 98% 2|2H3)3H + 1% 2|2I5)1I + 0% 2|2I5)3I + 0% 2|4G5)5G 83429.520 83433.182 -3.662 99% 2|2I5)1I + 1% 2|2H3)3H + 0% 2|2I5)3I + 0% 2|4G5)5G 79844.830 79843.952 .878 100% 2|2I5)3I + 0% 2|2H3)3H + 0% 2|2I5)1I + 0% 2|4G5)5G 63425.490 63429.669 -4.179 100% 2|4G5)5G + 0% 2|2H3)3H + 0% 2|2I5)3I + 0% 2|2I5)1I 30355.520 30355.882 -.362 100% 1|1I4) + 0% 1|3H4) + 0% 3|1I4)1I + 0% 2|2I5)1I 20051.050 20052.218 -1.168 100% 1|3H4) + 0% 1|1I4) + 0% 3|3H4)3H + 0% 2|2H3)3H J= 7.0 E(obs.) E(calc.) Delta Composition .................................................................................................................................. 79840.190 79840.814 -.624 100% 2|2I5)3I + Characteristics of iteration no 5 Residual= .215E+04 Change in residual= .129E+00 Sigma= .554E+01 Parameter changes Initial data New Used Changed Variable Par.num. Parameter Parameter Difference Par.name Error Par.num. Relation Parameters 1 29294.4000 29294.4000 .0000 Eavd6 .000 1 1.00000 0 2 7951.5000 7951.5000 .0000 O2d6 .000 2 1.00000 0 3 5621.7000 5621.7000 .0000 O2'd6 .000 3 1.00000 0 4 327.4000 327.4000 .0000 Ea'd6 .000 4 1.00000 0 5 -268.0000 -268.0000 .0000 Eb'd6 .000 5 1.00000 0 6 412.9032 412.9031 .0000 Zetad6 1.673 6 1.00000 1 7 -5.0600 -5.0600 .0000 T1 .000 7 1.00000 0 8 2.2730 2.2730 .0000 T2 .000 8 1.00000 0 9 .0130 .0130 .0000 T3 .000 9 1.00000 0 10 -.0130 -.0130 .0000 T4 .000 10 1.00000 0 11 258.0614 258.0316 .0298 F1 53.941 11 1.00000 1 12 1.0420 1.0628 -.0208 F2 33.703 12 1.00000 1 13 352.3342 352.3407 -.0065 F3 27.154 13 1.00000 1 14 -256.3126 -256.3065 -.0061 F4 40.302 14 1.00000 1 15 117.4511 117.4474 .0038 F5 17.349 15 1.00000 1 16 24.5374 24.5446 -.0071 F6 26.231 16 1.00000 1 17 1.5004 1.4993 .0011 F7 33.204 17 1.00000 1 18 337.9556 337.9513 .0043 F8 18.673 18 1.00000 1 19 -31.8422 -31.8332 -.0089 F9 24.270 19 1.00000 1 20 -29.3380 -29.3419 .0039 F10 17.141 20 1.00000 1 21 27.6319 27.6287 .0032 F11 19.314 21 1.00000 1 22 -61.2794 -61.2856 .0063 F12 23.701 22 1.00000 1 23 7.5000 7.5000 .0000 Ac .000 23 1.00000 0 24 2.2000 2.2000 .0000 A3 .000 24 1.00000 0 25 .6000 .6000 .0000 A4 .000 25 1.00000 0 26 2.4000 2.4000 .0000 A5 .000 26 1.00000 0 27 -4.8000 -4.8000 .0000 A6 .000 27 1.00000 0 28 .5000 .5000 .0000 A1 .000 28 1.00000 0 29 -1.7000 -1.7000 .0000 A2 .000 29 1.00000 0 30 86753.9100 86753.9100 .0000 Eavd5s .000 30 1.00000 0 31 8660.6600 8660.6600 .0000 O2d5 .000 31 1.00000 0 32 6047.6700 6047.6700 .0000 O2'd5 .000 32 1.00000 0 33 373.0000 373.0000 .0000 Ea'd5 .000 33 1.00000 0 34 -265.5500 -265.5500 .0000 Eb'd5 .000 34 1.00000 0 35 467.5500 467.5500 .0000 Zetad5 .000 35 1.00000 0 36 -5.7635 -5.7635 .0000 T1d5 .000 36 1.00000 0 37 1.7637 1.7637 .0000 T2d5 .000 37 1.00000 0 38 .0510 .0510 .0000 T3d5 .000 38 1.00000 0 39 -.0730 -.0730 .0000 T4d5 .000 39 1.00000 0 40 233.1744 233.1743 .0001 F1 9.392 40 1.00000 1 41 -219.8279 -219.8287 .0007 F2 9.751 41 1.00000 1 42 282.2972 282.2975 -.0003 F3 7.753 42 1.00000 1 43 -26.7892 -26.7883 -.0009 F4 7.877 43 1.00000 1 44 68.8332 68.8338 -.0006 F5 7.812 44 1.00000 1 45 58.9666 58.9666 -.0001 F6 7.601 45 1.00000 1 46 -86.7900 -86.7899 -.0002 F7 7.259 46 1.00000 1 47 265.7754 265.7759 -.0005 F8 7.311 47 1.00000 1 48 -65.9487 -65.9492 .0006 F9 7.473 48 1.00000 1 49 29.8309 29.8300 .0008 F10 9.801 49 1.00000 1 50 124.9047 124.9048 -.0001 F11 9.538 50 1.00000 1 51 80.4100 80.4112 -.0013 F12 9.782 51 1.00000 1 52 5.3900 5.3900 .0000 Ac .000 52 1.00000 0 53 2.1900 2.1900 .0000 A3 .000 53 1.00000 0 54 4.2200 4.2200 .0000 A4 .000 54 1.00000 0 55 5.6300 5.6300 .0000 A5 .000 55 1.00000 0 56 -5.0400 -5.0400 .0000 A6 .000 56 1.00000 0 57 .5600 .5600 .0000 A1 .000 57 1.00000 0 58 -1.8300 -1.8300 .0000 A2 .000 58 1.00000 0 59 -.1100 -.1100 .0000 A0 .000 59 1.00000 0 60 1568.2045 1568.2044 .0001 Cds .441 60 1.00000 1 61 -47.5852 -47.5847 -.0005 Tdds 4.452 61 1.00000 1 62 2.3351 2.3352 .0000 sd1 .459 62 1.00000 1 63 -2.6294 -2.6294 -.0001 sd2 .406 63 1.00000 1 64 2.1610 2.1610 .0000 sd3 .551 64 1.00000 1 65 .0655 .0656 .0000 sd4 .681 65 1.00000 1 66 .1805 .1807 -.0002 sd5 .486 66 1.00000 1 67 -.8902 -.8903 .0001 sd6 .480 67 1.00000 1 68 .6907 .6904 .0003 sd7 .688 68 1.00000 1 69 -1.0958 -1.0958 .0001 sd8 .494 69 1.00000 1 70 .3181 .3182 .0000 sd9 .520 70 1.00000 1 71 4.0110 4.0110 .0000 Amso .000 71 1.00000 0 72 194760.0000 194760.0000 .0000 Eavd4s2 .000 72 1.00000 0 73 9390.0000 9390.0000 .0000 O2d4 .000 73 1.00000 0 74 6480.0000 6480.0000 .0000 O2'd4 .000 74 1.00000 0 75 400.0000 400.0000 .0000 Ea'd4 .000 75 1.00000 0 76 -250.0000 -250.0000 .0000 Eb'd4 .000 76 1.00000 0 77 518.0000 518.0000 .0000 Zetad4 .000 77 1.00000 0 78 -6.6000 -6.6000 .0000 T1d4 .000 78 1.00000 0 79 1.4000 1.4000 .0000 T2d4 .000 79 1.00000 0 80 .0700 .0700 .0000 T3d4 .000 80 1.00000 0 81 -.1000 -.1000 .0000 T4d4 .000 81 1.00000 0 82 .0000 .0000 .0000 F1 .000 82 1.00000 0 83 .0000 .0000 .0000 F2 .000 83 1.00000 0 84 .0000 .0000 .0000 F3 .000 84 1.00000 0 85 .0000 .0000 .0000 F4 .000 85 1.00000 0 86 .0000 .0000 .0000 F5 .000 86 1.00000 0 87 .0000 .0000 .0000 F6 .000 87 1.00000 0 88 .0000 .0000 .0000 F7 .000 88 1.00000 0 89 .0000 .0000 .0000 F8 .000 89 1.00000 0 90 .0000 .0000 .0000 F9 .000 90 1.00000 0 91 .0000 .0000 .0000 F10 .000 91 1.00000 0 92 .0000 .0000 .0000 F11 .000 92 1.00000 0 93 .0000 .0000 .0000 F12 .000 93 1.00000 0 94 .0000 .0000 .0000 Ac .000 94 1.00000 0 95 .0000 .0000 .0000 A3 .000 95 1.00000 0 96 .0000 .0000 .0000 A4 .000 96 1.00000 0 97 .0000 .0000 .0000 A5 .000 97 1.00000 0 98 .0000 .0000 .0000 A6 .000 98 1.00000 0 99 .0000 .0000 .0000 A1 .000 99 1.00000 0 100 .0000 .0000 .0000 A2 .000 100 1.00000 0 101 -2397.1288 -2397.2207 .0920 R2.d6d5s 77.721 101 1.00000 1 102 12045.0000 12045.0000 .0000 R2.d6d4s2 .000 102 1.00000 0 103 -510.0000 -510.0000 .0000 R2.d5sd4s2 .000 103 1.00000 0 Converged