____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 4a.IV.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ SALICYL ALDEHYDE ------------------------------------------------------------------------------ using Ia,Ib for the planar calculation Planar calculation will be made from I.a and I.b parent species ------------------------------------------------------------------------------ 13C1 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3209.63790000 1493.31500000 1019.33577000 eX, eY, eZ = 0.00040000 0.00030000 0.00012000 IX, IY, IZ = 157.45670529 338.42759826 495.79247955 eIX,eIY,eIZ = 0.00001962 0.00006799 0.00005837 PX, PY, PZ = 338.38168626 157.41079329 0.04591200 Mass change = 1.00335440 Total mass = 123.04013560 M DM/(M+DM) = 0.99517235 KRAITCHMAN RESULTS: a b PLANAR: 0.27080 +- 0.00013 0.55739 +- 0.00002 +Costain err. 0.27080 +- 0.00554 0.55739 +- 0.00269 a b c NONPLANAR: 0.26992 +- 0.00009 0.55696 +- 0.00004 0.02184 +- 0.00107 +Costain err. 0.26992 +- 0.00556 0.55696 +- 0.00269 0.02184 +- 0.06870 R= 0.61931 +- 0.00420 DIX,DIY,DIZ = 0.30906301 0.07310359 0.38121951 DPX,DPY,DPZ = 0.07263005 0.30858946 0.00047355 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 13C2 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3202.38690000 1493.67360000 1018.76818000 eX, eY, eZ = 0.00030000 0.00020000 0.00010000 IX, IY, IZ = 157.81322641 338.34634883 496.06870220 eIX,eIY,eIZ = 0.00001478 0.00004530 0.00004869 PX, PY, PZ = 338.30091231 157.76778989 0.04543652 Mass change = 1.00335440 Total mass = 123.04013560 M DM/(M+DM) = 0.99517235 KRAITCHMAN RESULTS: a b PLANAR: 0.09031*i+- 0.00025 0.81779 +- 0.00001 +Costain err. 0.09031*i+- 0.01661 0.81779 +- 0.00183 a b c NONPLANAR: 0.09030*i+- 0.00019 0.81779 +- 0.00002 0.00140*i+- 0.01249 +Costain err. 0.09030*i+- 0.01661 0.81779 +- 0.00183 0.00140*i+- 1.07243 R= 0.81279 +- 0.00320 DIX,DIY,DIZ = 0.66558413 -0.00814584 0.65744217 DPX,DPY,DPZ = -0.00814390 0.66558607 -0.00000194 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 13C3 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3183.68300000 1486.24770000 1013.42100000 eX, eY, eZ = 0.00080000 0.00070000 0.00030000 IX, IY, IZ = 158.74036734 340.03686525 498.68614219 eIX,eIY,eIZ = 0.00003989 0.00016015 0.00014762 PX, PY, PZ = 339.99132005 158.69482213 0.04554520 Mass change = 1.00335440 Total mass = 123.04013560 M DM/(M+DM) = 0.99517235 KRAITCHMAN RESULTS: a b PLANAR: 1.29448 +- 0.00006 1.27095 +- 0.00002 +Costain err. 1.29448 +- 0.00116 1.27095 +- 0.00118 a b c NONPLANAR: 1.29444 +- 0.00004 1.27091 +- 0.00004 0.01044 +- 0.00542 +Costain err. 1.29444 +- 0.00116 1.27091 +- 0.00118 0.01044 +- 0.14385 R= 1.81408 +- 0.00143 DIX,DIY,DIZ = 1.59272506 1.68237059 3.27488215 DPX,DPY,DPZ = 1.68226384 1.59261831 0.00010675 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 13C4 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3213.58610000 1470.04310000 1008.82740000 eX, eY, eZ = 0.00050000 0.00040000 0.00020000 IX, IY, IZ = 157.26325456 343.78516446 500.95686229 eIX,eIY,eIZ = 0.00002447 0.00009354 0.00009931 PX, PY, PZ = 343.73938610 157.21747620 0.04577837 Mass change = 1.00335440 Total mass = 123.04013560 M DM/(M+DM) = 0.99517235 KRAITCHMAN RESULTS: a b PLANAR: 2.33528 +- 0.00002 0.34591 +- 0.00004 +Costain err. 2.33528 +- 0.00064 0.34591 +- 0.00434 a b c NONPLANAR: 2.33521 +- 0.00001 0.34540 +- 0.00010 0.01864 +- 0.00191 +Costain err. 2.33521 +- 0.00064 0.34540 +- 0.00434 0.01864 +- 0.08051 R= 2.36069 +- 0.00110 DIX,DIY,DIZ = 0.11561228 5.43066979 5.54560226 DPX,DPY,DPZ = 5.43032988 0.11527237 0.00033991 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 13C5 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3194.96488000 1474.66170000 1009.14811000 eX, eY, eZ = 0.00016000 0.00013000 0.00005000 IX, IY, IZ = 158.17983229 342.70843876 500.79765685 eIX,eIY,eIZ = 0.00000792 0.00003021 0.00002481 PX, PY, PZ = 342.66313166 158.13452519 0.04530710 Mass change = 1.00335440 Total mass = 123.04013560 M DM/(M+DM) = 0.99517235 KRAITCHMAN RESULTS: a b PLANAR: 2.08570 +- 0.00001 1.03059 +- 0.00000 +Costain err. 2.08570 +- 0.00072 1.03059 +- 0.00146 a b c NONPLANAR: 2.08573 +- 0.00001 1.03066 +- 0.00001 0.01160*i+- 0.00092 +Costain err. 2.08573 +- 0.00072 1.03066 +- 0.00146 0.01160*i+- 0.12931 R= 2.32646 +- 0.00112 DIX,DIY,DIZ = 1.03219001 4.35394409 5.38639681 DPX,DPY,DPZ = 4.35407544 1.03232137 -0.00013135 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 13C6 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3172.34890000 1491.01190000 1014.47650000 eX, eY, eZ = 0.00050000 0.00040000 0.00020000 IX, IY, IZ = 159.30751151 338.95035237 498.16729012 eIX,eIY,eIZ = 0.00002511 0.00009093 0.00009821 PX, PY, PZ = 338.90506549 159.26222463 0.04528688 Mass change = 1.00335440 Total mass = 123.04013560 M DM/(M+DM) = 0.99517235 KRAITCHMAN RESULTS: a b PLANAR: 0.76916 +- 0.00006 1.47563 +- 0.00001 +Costain err. 0.76916 +- 0.00195 1.47563 +- 0.00102 a b c NONPLANAR: 0.76926 +- 0.00004 1.47568 +- 0.00002 0.01244*i+- 0.00280 +Costain err. 0.76926 +- 0.00195 1.47568 +- 0.00102 0.01244*i+- 0.12064 R= 1.66411 +- 0.00156 DIX,DIY,DIZ = 2.15986923 0.59585771 2.75603009 DPX,DPY,DPZ = 0.59600928 2.16002081 -0.00015158 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 13C7 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3193.71500000 1481.52470000 1012.23210000 eX, eY, eZ = 0.00080000 0.00060000 0.00020000 IX, IY, IZ = 158.24173694 341.12087966 499.27186551 eIX,eIY,eIZ = 0.00003964 0.00013815 0.00009865 PX, PY, PZ = 341.07550411 158.19636140 0.04537554 Mass change = 1.00335440 Total mass = 123.04013560 M DM/(M+DM) = 0.99517235 KRAITCHMAN RESULTS: a b PLANAR: 1.66223 +- 0.00004 1.05650 +- 0.00002 +Costain err. 1.66223 +- 0.00090 1.05650 +- 0.00142 a b c NONPLANAR: 1.66225 +- 0.00003 1.05653 +- 0.00004 0.00801*i+- 0.00556 +Costain err. 1.66225 +- 0.00090 1.05653 +- 0.00142 0.00801*i+- 0.18732 R= 1.96959 +- 0.00132 DIX,DIY,DIZ = 1.09409466 2.76638499 3.86060548 DPX,DPY,DPZ = 2.76644790 1.09415758 -0.00006291 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 18O1 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3100.32860000 1484.44810000 1003.99400000 eX, eY, eZ = 0.00070000 0.00060000 0.00020000 IX, IY, IZ = 163.00820787 340.44909276 503.36855489 eIX,eIY,eIZ = 0.00003680 0.00013761 0.00010027 PX, PY, PZ = 340.40471989 162.96383500 0.04437287 Mass change = 2.00424500 Total mass = 124.04102620 M DM/(M+DM) = 1.97186057 KRAITCHMAN RESULTS: a b PLANAR: 1.01385 +- 0.00003 1.73391 +- 0.00001 +Costain err. 1.01385 +- 0.00148 1.73391 +- 0.00087 a b c NONPLANAR: 1.01411 +- 0.00002 1.73408 +- 0.00001 0.02375*i+- 0.00097 +Costain err. 1.01411 +- 0.00148 1.73408 +- 0.00087 0.02375*i+- 0.06317 R= 2.00870 +- 0.00129 DIX,DIY,DIZ = 5.86056559 2.09459810 7.95729486 DPX,DPY,DPZ = 2.09566368 5.86163118 -0.00106558 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ 18O2 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3211.79730000 1434.51080000 991.79420000 eX, eY, eZ = 0.00100000 0.00080000 0.00030000 IX, IY, IZ = 157.35084182 352.30059537 509.56035930 eIX,eIY,eIZ = 0.00004899 0.00019647 0.00015413 PX, PY, PZ = 352.25505642 157.30530287 0.04553894 Mass change = 2.00424500 Total mass = 124.04102620 M DM/(M+DM) = 1.97186057 KRAITCHMAN RESULTS: a b PLANAR: 2.65794 +- 0.00002 0.33314 +- 0.00004 +Costain err. 2.65794 +- 0.00056 0.33314 +- 0.00450 a b c NONPLANAR: 2.65793 +- 0.00001 0.33305 +- 0.00010 0.00729 +- 0.00462 +Costain err. 2.65793 +- 0.00056 0.33305 +- 0.00450 0.00729 +- 0.20584 R= 2.67872 +- 0.00097 DIX,DIY,DIZ = 0.20319954 13.94610070 14.14909926 DPX,DPY,DPZ = 13.94600021 0.20309905 0.00010049 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ D1 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3184.38140000 1478.20010000 1009.75023000 eX, eY, eZ = 0.00020000 0.00020000 0.00014000 IX, IY, IZ = 158.70555232 341.88809005 500.49902826 eIX,eIY,eIZ = 0.00000997 0.00004626 0.00006939 PX, PY, PZ = 341.84078299 158.65824527 0.04730706 Mass change = 1.00627700 Total mass = 123.04305820 M DM/(M+DM) = 0.99804741 KRAITCHMAN RESULTS: a b PLANAR: 1.87352 +- 0.00001 1.26151 +- 0.00000 +Costain err. 1.87352 +- 0.00080 1.26151 +- 0.00119 a b c NONPLANAR: 1.87303 +- 0.00001 1.26074 +- 0.00002 0.04371 +- 0.00050 +Costain err. 1.87303 +- 0.00080 1.26074 +- 0.00119 0.04371 +- 0.03432 R= 2.25823 +- 0.00115 DIX,DIY,DIZ = 1.55791005 3.53359538 5.08776822 DPX,DPY,DPZ = 3.53172678 1.55604144 0.00186860 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ D3 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3109.38930000 1483.72120000 1004.62071000 eX, eY, eZ = 0.00090000 0.00030000 0.00011000 IX, IY, IZ = 162.53320512 340.61588451 503.05453976 eIX,eIY,eIZ = 0.00004704 0.00006887 0.00005508 PX, PY, PZ = 340.56860957 162.48593019 0.04727494 Mass change = 1.00627700 Total mass = 123.04305820 M DM/(M+DM) = 0.99804741 KRAITCHMAN RESULTS: a b PLANAR: 1.48272 +- 0.00002 2.33740 +- 0.00001 +Costain err. 1.48272 +- 0.00101 2.33740 +- 0.00064 a b c NONPLANAR: 1.48213 +- 0.00002 2.33698 +- 0.00001 0.04377 +- 0.00060 +Costain err. 1.48213 +- 0.00101 2.33698 +- 0.00064 0.04377 +- 0.03427 R= 2.76768 +- 0.00094 DIX,DIY,DIZ = 5.38556284 2.26138984 7.64327972 DPX,DPY,DPZ = 2.25955336 5.38372636 0.00183648 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ D4 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3206.26650000 1445.49110000 996.50909000 eX, eY, eZ = 0.00180000 0.00020000 0.00009000 IX, IY, IZ = 157.62227154 349.62443484 507.14942189 eIX,eIY,eIZ = 0.00008849 0.00004837 0.00004580 PX, PY, PZ = 349.57579259 157.57362930 0.04864225 Mass change = 1.00627700 Total mass = 123.04305820 M DM/(M+DM) = 0.99804741 KRAITCHMAN RESULTS: a b PLANAR: 3.35595 +- 0.00001 0.71073 +- 0.00007 +Costain err. 3.35595 +- 0.00045 0.71073 +- 0.00211 a b c NONPLANAR: 3.35549 +- 0.00001 0.70831 +- 0.00004 0.05768 +- 0.00050 +Costain err. 3.35549 +- 0.00045 0.70831 +- 0.00212 0.05768 +- 0.02601 R= 3.42992 +- 0.00076 DIX,DIY,DIZ = 0.47462926 11.26994017 11.73816185 DPX,DPY,DPZ = 11.26673638 0.47142547 0.00320379 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ D5 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3158.35280000 1456.75310000 997.11600000 eX, eY, eZ = 0.00070000 0.00050000 0.00020000 IX, IY, IZ = 160.01347566 346.92152630 506.84073759 eIX,eIY,eIZ = 0.00003546 0.00011907 0.00010166 PX, PY, PZ = 346.87439411 159.96634347 0.04713219 Mass change = 1.00627700 Total mass = 123.04305820 M DM/(M+DM) = 0.99804741 KRAITCHMAN RESULTS: a b PLANAR: 2.90655 +- 0.00002 1.73413 +- 0.00001 +Costain err. 2.90655 +- 0.00052 1.73413 +- 0.00087 a b c NONPLANAR: 2.90627 +- 0.00001 1.73360 +- 0.00002 0.04209 +- 0.00100 +Costain err. 2.90627 +- 0.00052 1.73360 +- 0.00087 0.04209 +- 0.03565 R= 3.38431 +- 0.00077 DIX,DIY,DIZ = 2.86583339 8.56703164 11.42947755 DPX,DPY,DPZ = 8.56533790 2.86413965 0.00169374 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ D6 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3089.60260000 1492.30150000 1006.45615000 eX, eY, eZ = 0.00250000 0.00030000 0.00011000 IX, IY, IZ = 163.57411432 338.65744215 502.13713623 eIX,eIY,eIZ = 0.00013236 0.00006808 0.00005488 PX, PY, PZ = 338.61023203 163.52690420 0.04721012 Mass change = 1.00627700 Total mass = 123.04305820 M DM/(M+DM) = 0.99804741 KRAITCHMAN RESULTS: a b PLANAR: 0.54109 +- 0.00006 2.53965 +- 0.00003 +Costain err. 0.54109 +- 0.00277 2.53965 +- 0.00059 a b c NONPLANAR: 0.53950 +- 0.00007 2.53927 +- 0.00002 0.04300 +- 0.00097 +Costain err. 0.53950 +- 0.00278 2.53927 +- 0.00059 0.04300 +- 0.03489 R= 2.59631 +- 0.00100 DIX,DIY,DIZ = 6.42647204 0.30294748 6.72587619 DPX,DPY,DPZ = 0.30117581 6.42470038 0.00177166 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------ D7 ------------------------------------------------------------------------------ The parent species: X, Y, Z = 3215.95031000 1493.63764000 1020.12015000 eX, eY, eZ = 0.00007000 0.00003000 0.00002000 IX, IY, IZ = 157.14764228 338.35449467 495.41126004 eIX,eIY,eIZ = 0.00000342 0.00000680 0.00000971 PX, PY, PZ = 338.30905621 157.10220382 0.04543846 Mass = 122.03678120 The isotopic species: X, Y, Z = 3125.53930000 1479.43950000 1004.34500000 eX, eY, eZ = 0.00380000 0.00050000 0.00020000 IX, IY, IZ = 161.69337845 341.60167340 503.19263689 eIX,eIY,eIZ = 0.00019659 0.00011545 0.00010020 PX, PY, PZ = 341.55046592 161.64217097 0.05120748 Mass change = 1.00627700 Total mass = 123.04305820 M DM/(M+DM) = 0.99804741 KRAITCHMAN RESULTS: a b PLANAR: 1.78099 +- 0.00003 2.15319 +- 0.00005 +Costain err. 1.78099 +- 0.00084 2.15319 +- 0.00070 a b c NONPLANAR: 1.77942 +- 0.00003 2.15175 +- 0.00003 0.07749 +- 0.00084 +Costain err. 1.77942 +- 0.00084 2.15175 +- 0.00070 0.07749 +- 0.01938 R= 2.79327 +- 0.00093 DIX,DIY,DIZ = 4.54573617 3.24717874 7.78137686 DPX,DPY,DPZ = 3.24140971 4.53996715 0.00576903 IXY,IXZ,IYZ = -181.20685239 -338.26361776 -157.05676537 ------------------------------------------------------------------------------