S-33-O2 Sun Dec 08 10:32:02 2013 LINES REQUESTED= 125 NUMBER OF PARAMETERS= 46 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+020 PARAMETERS - A.PRIORI ERROR 1 1 10000 3.0853973871871E+005 1.000000E+037 A 2 2 20000 2.7036631053185E+005 1.000000E+037 B 3 3 30000 1.4138798347975E+005 1.000000E+037 C 4 4 200 -2.0948892269103E+001 8.676773E+033 -DJ 5 5 1100 7.6672916463793E+001 3.601079E+033 -DJK 6 6 2000 -1.1725305458322E+002 3.577936E+033 -DK 7 7 40100 -8.8671493391425E+000 3.820027E+033 -dJ 8 8 50000 6.8991055320966E-001 1.593938E+033 -dK 9 9 300 1.0261074987822E-002 1.995834E+033 HJ 10 10 1200 -8.9608818431229E-002 1.743063E+033 HJJK 11 11 2100 1.5524101149178E-001 2.868301E+033 HJKK 12 12 3000 -3.4863560186532E-002 1.482108E+033 HK 13 13 40200 2.8403470571425E-003 8.779542E+033 hJ 14 14 50100 -1.0262348332454E-003 5.859985E+033 hJK 15 15 60000 1.2844401511975E-003 1.351069E+033 hK 16 16 400 -5.2231449922810E-006 2.113619E+033 LJ 17 17 1300 4.8511871047694E-005 2.119868E+033 LKJJ 18 18 2200 -1.6636136025115E-004 3.687391E+033 LJK 19 19 3100 2.1612501745857E-004 3.985146E+033 LKKJ 20 20 4000 -1.3376147218171E-004 2.747298E+033 LK 21 21 40300 -1.0458703113646E-006 8.301087E+033 lJ 22 22 50200 0.0000000000000E+000 7.043631E-033 lJK 23 23 60100 -1.5159910098194E-006 1.722373E+033 lKJ 24 24 70000 2.1761250883569E-007 6.191650E+033 lK 25 25 500 0.0000000000000E+000 9.928160E-033 PJ 26 26 1400 3.0332236848005E-008 1.056297E+033 PJJK 27 27 2300 0.0000000000000E+000 2.538215E-033 PKJJJ 28 28 3200 0.0000000000000E+000 3.556237E-033 PKKKJJ 29 29 4100 0.0000000000000E+000 1.645049E-033 PKKJ 30 30 5000 0.0000000000000E+000 1.130966E-033 PK 31 31 40400 0.0000000000000E+000 3.277462E-033 p1 32 32 50300 0.0000000000000E+000 3.555082E-033 p2 33 33 60200 0.0000000000000E+000 9.241544E-033 p3 34 34 70100 0.0000000000000E+000 4.588052E-033 p4 35 35 80000 0.0000000000000E+000 1.220878E-033 p5 36 36 600 0.0000000000000E+000 1.611713E-033 SJ 37 37 1500 0.0000000000000E+000 1.877251E-033 SJK 38 38 2400 0.0000000000000E+000 5.519692E-033 SJJK 39 39 3300 0.0000000000000E+000 6.944494E-033 SKKJ 40 40 5100 0.0000000000000E+000 3.404538E-033 SKJ 41 41 40500 0.0000000000000E+000 4.578556E-033 s1 42 42 50400 0.0000000000000E+000 5.948651E-033 s2 43 43 60300 0.0000000000000E+000 1.860263E-033 s3 44 44 70200 0.0000000000000E+000 8.977449E-033 s4 45 45 80100 0.0000000000000E+000 4.023309E-033 s5 46 46 90000 0.0000000000000E+000 1.036023E-033 s6 46 parameters read, 46 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 15 1 1 999 2 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 2 1 c 0 0 3 1 b 0 0 4 1 a 0 0 Maximum Dimension for Hamiltonian = 8 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 1 1 0 1 0 1 167152.32200 167152.31933 0.00267 0.03000 0.00000 2: 2 2 0 2 1 1 212307.50800 212307.52355 -0.01555 0.03000 0.00000 3: 4 3 1 4 2 2 366759.29700 366759.37023 -0.07323 0.05000 0.00000 4: 3 2 1 3 1 2 369413.71300 369413.82462 -0.11162 0.05000 0.00000 5: 2 1 1 2 0 2 393980.74100 393980.75806 -0.01706 0.05000 0.00000 6: 5 4 1 5 3 2 399611.60800 399611.63394 -0.02594 0.05000 0.00000 7: 4 4 0 4 3 1 407406.75500 407406.80237 -0.04737 0.05000 0.00000 8: 1 1 1 0 0 0 449915.43000 449915.46451 -0.03451 0.05000 0.00000 9: 6 5 1 6 4 2 476546.80000 476546.59502 0.20498 0.10000 0.00000 10: 2 2 1 2 1 2 500743.68500 500743.65394 0.03106 0.05000 0.00000 11: 7 5 2 7 4 3 553252.42700 553252.43896 -0.01196 0.05000 0.00000 12: 5 5 0 5 4 1 554948.94400 554948.92915 0.01485 0.10000 0.00000 13: 6 4 2 6 3 3 570521.46400 570521.33897 0.12503 0.10000 0.00000 14: 5 3 2 5 2 3 616012.67500 616012.64555 0.02945 0.05000 0.00000 15: 4 4 1 4 3 2 637557.93800 637558.00302 -0.06502 0.05000 0.00000 16: 4 2 2 4 1 3 668071.65300 668071.70890 -0.05590 0.05000 0.00000 17: 2 0 2 1 1 1 686766.64800 686766.64685 0.00115 0.05000 0.00000 18: 3 1 2 3 0 3 708426.20900 708426.19953 0.00947 0.05000 0.00000 19: 6 6 0 6 5 1 716668.29400 716668.32117 -0.02717 0.07000 0.00000 20: 5 5 1 5 4 2 731221.23200 731220.94756 0.28444 0.10000 0.00000 21: 2 1 2 1 0 1 732694.53300 732694.51824 0.01476 0.05000 0.00000 22: 3 2 2 3 1 3 743939.95400 743939.85349 0.10051 0.05000 0.00000 23: 4 3 2 4 2 3 760838.49600 760838.43216 0.06384 0.05000 0.00000 24: 5 4 2 5 3 3 792749.00400 792748.60054 0.40346 0.10000 0.00000 25: 6 5 2 6 4 3 842535.54800 842535.86411 -0.31611 0.10000 0.00000 26: 6 4 3 6 3 4 1021386.66600 1021386.68632 -0.02032 0.05000 0.00000 27: 4 2 3 4 1 4 1023367.11900 1023367.16914 -0.05014 0.05000 0.00000 28: 7 5 3 7 4 4 1033418.29000 1033418.29263 -0.00263 0.05000 0.00000 29: 8 8 1 8 7 2 1055731.59300 1055731.59375 -0.00075 0.05000 0.00000 30: 8 6 3 8 5 4 1060582.14100 1060582.13588 0.00512 0.05000 0.00000 31: 2 2 1 1 1 0 1066285.86700 1066285.85285 0.01415 0.05000 0.00000 32: 10 9 2 10 8 3 1195977.40100 1195977.39747 0.00353 0.10000 0.00000 33: 3 1 2 2 2 1 1198180.15300 1198180.16927 -0.01627 0.05000 0.00000 34: 4 1 3 3 2 2 1548748.53700 1548748.42793 0.10907 0.10000 0.00000 35: 5 0 5 4 1 4 1559128.93600 1559128.92421 0.01179 0.05000 0.00000 36: 5 1 5 4 0 4 1559284.37600 1559284.39321 -0.01721 0.05000 0.00000 37: 4 2 3 3 1 2 1592641.80100 1592641.86185 -0.06085 0.10000 0.00000 38: 6 1 6 5 0 5 1841134.00900 1841131.03392 2.97508 15.00000 0.00000 39: 4 3 2 3 2 1 1984077.45200 1984066.46940 10.98260 15.00000 0.00000 40: 7 0 7 6 1 6 2122765.04000 2122771.42087 -6.38087 15.00000 0.00000 2122772.80590 -7.76590 0.5000 41: 7 1 7 6 0 6 2122765.04000 2122774.19093 -9.15093 15.00000 0.00000 2122772.80590 -7.76590 0.5000 42: 6 1 5 5 2 4 2131951.58100 2131953.64751 -2.06651 15.00000 0.00000 43: 6 2 5 5 1 4 2133342.31800 2133355.08131 -12.76331 15.00000 0.00000 44: 4 4 1 3 3 0 2330689.09800 2330688.65584 0.44216 15.00000 0.00000 45: 8 0 8 7 1 7 2404110.96900 2404112.36699 -1.39799 15.00000 0.00000 2404112.56911 -1.60011 0.5000 46: 8 1 8 7 0 7 2404110.96900 2404112.77123 -1.80223 15.00000 0.00000 2404112.56911 -1.60011 0.5000 47: 7 1 6 6 2 5 2413398.23900 2413408.84942 -10.61042 15.00000 0.00000 48: 7 2 6 6 1 5 2413620.08600 2413630.87317 -10.78717 15.00000 0.00000 49: 4 4 0 3 3 1 2431204.11200 2431198.98951 5.12249 15.00000 0.00000 50: 9 0 9 8 1 8 2685096.84600 2685094.54033 2.30567 15.00000 0.00000 2685094.57196 2.27404 0.5000 51: 9 1 9 8 0 8 2685096.84600 2685094.60359 2.24241 15.00000 0.00000 2685094.57196 2.27404 0.5000 52: 8 2 7 7 1 6 2694137.98700 2694160.35732 -22.37032 15.00000 0.00000 53: 7 3 5 6 2 4 2707121.69900 2707125.79535 -4.09635 15.00000 0.00000 54: 6 4 3 5 3 2 2847593.65200 2847597.40806 -3.75606 15.00000 0.00000 55: 7 3 4 6 4 3 2950023.74100 2950032.63881 -8.89781 15.00000 0.00000 56: 5 5 1 4 4 0 2957483.47700 2957484.56037 -1.08337 15.00000 0.00000 57: 10 0 10 9 1 9 2965684.00000 2965674.82062 9.17938 15.00000 0.00000 2965674.82594 9.17406 0.5000 58: 10 1 10 9 0 9 2965684.00000 2965674.83125 9.16875 15.00000 0.00000 2965674.82594 9.17406 0.5000 59: 7 4 3 6 5 2 2995981.02500 2995965.54794 15.47706 15.00000 0.00000 60: 5 5 0 4 4 1 3012913.00400 3012902.12167 10.88233 15.00000 0.00000 61: 11 0 11 10 1 10 3245823.26300 3245810.37007 12.89293 15.00000 0.00000 3245810.37103 12.89197 0.5000 62: 11 1 11 10 0 10 3245823.26300 3245810.37199 12.89101 15.00000 0.00000 3245810.37103 12.89197 0.5000 63: 10 1 9 9 2 8 3254271.41500 3254281.47915 -10.06415 15.00000 0.00000 3254282.00607 -10.59107 0.5000 64: 10 2 9 9 1 8 3254271.41500 3254282.53299 -11.11799 15.00000 0.00000 3254282.00607 -10.59107 0.5000 65: 8 3 5 7 4 4 3260160.53800 3260147.95507 12.58293 15.00000 0.00000 66: 9 2 7 8 3 6 3261177.73400 3261191.45245 -13.71845 15.00000 0.00000 67: 8 4 5 7 3 4 3284988.15000 3284983.01427 5.13573 15.00000 0.00000 68: 6 5 2 5 4 1 3290520.82000 3290521.63824 -0.81824 15.00000 0.00000 69: 5 3 2 4 2 3 3456758.13600 3456737.99377 20.14223 15.00000 0.00000 70: 7 5 3 6 4 2 3509078.21600 3509103.59342 -25.37742 15.00000 0.00000 71: 12 0 12 11 1 11 3525471.76700 3525459.18803 12.57897 15.00000 0.00000 3525459.18821 12.57879 0.5000 72: 12 1 12 11 0 11 3525471.76700 3525459.18840 12.57860 15.00000 0.00000 3525459.18821 12.57879 0.5000 73: 11 1 10 10 2 9 3533668.99200 3533679.78815 -10.79615 15.00000 0.00000 3533679.88642 -10.89442 0.5000 74: 11 2 10 10 1 9 3533668.99200 3533679.98469 -10.99269 15.00000 0.00000 3533679.88642 -10.89442 0.5000 75: 10 3 8 9 2 7 3539858.80700 3539876.04558 -17.23858 15.00000 0.00000 76: 6 6 1 5 5 0 3571658.39200 3571662.20742 -3.81542 15.00000 0.00000 77: 8 5 4 7 4 3 3677288.16600 3677300.36311 -12.19711 15.00000 0.00000 78: 13 0 13 12 1 12 3804574.64800 3804580.31998 -5.67198 15.00000 0.00000 3804580.32002 -5.67202 0.5000 79: 13 1 13 12 0 12 3804574.64800 3804580.32005 -5.67205 15.00000 0.00000 3804580.32002 -5.67202 0.5000 80: 10 4 7 9 3 6 3824628.66500 3824626.42730 2.23770 15.00000 0.00000 81: 9 5 5 8 4 4 3875403.91400 3875412.88440 -8.97040 15.00000 0.00000 82: 9 5 4 8 6 3 3909141.05800 3909128.77251 12.28549 15.00000 0.00000 83: 7 6 2 6 5 1 3943323.99400 3943324.22599 -0.23199 15.00000 0.00000 84: 14 0 14 13 1 13 4083133.40600 4083134.13001 -0.72401 15.00000 0.00000 4083134.13002 -0.72402 0.5000 85: 14 1 14 13 0 13 4083133.40600 4083134.13003 -0.72403 15.00000 0.00000 4083134.13002 -0.72402 0.5000 86: 13 1 12 12 2 11 4090877.04500 4090889.87647 -12.83147 15.00000 0.00000 4090889.88056 -12.83556 0.5000 87: 13 2 12 12 1 11 4090877.04500 4090889.88464 -12.83964 15.00000 0.00000 4090889.88056 -12.83556 0.5000 88: 10 5 6 9 4 5 4119624.44300 4119604.56443 19.87857 15.00000 0.00000 89: 7 6 1 6 5 2 4148286.40100 4148268.27819 18.12281 15.00000 0.00000 90: 7 7 1 6 6 0 4172932.93900 4172932.28864 0.65036 15.00000 0.00000 91: 8 6 3 7 5 2 4184626.64300 4184630.06003 -3.41703 15.00000 0.00000 92: 7 7 0 6 6 1 4186398.41700 4186396.89702 1.51998 15.00000 0.00000 93: 6 5 2 5 2 3 4306138.22300 4306145.91772 -7.69472 15.00000 0.00000 94: 15 0 15 14 1 14 4361077.88900 4361082.71426 -4.82526 15.00000 0.00000 4361082.71426 -4.82526 0.5000 95: 15 1 15 14 0 14 4361077.88900 4361082.71426 -4.82526 15.00000 0.00000 4361082.71426 -4.82526 0.5000 96: 12 4 9 11 3 8 4375786.00600 4375790.72362 -4.71762 15.00000 0.00000 97: 11 4 7 10 5 6 4379892.86300 4379860.39637 32.46663 15.00000 0.00000 98: 7 5 2 6 4 3 4391747.25700 4391753.85102 -6.59402 15.00000 0.00000 99: 10 6 5 9 5 4 4490125.65100 4490121.64543 4.00557 15.00000 0.00000 100: 8 7 2 7 6 1 4581043.41000 4581036.55203 6.85797 15.00000 0.00000 101: 11 5 6 10 6 5 4642783.56800 4642774.55614 9.01186 15.00000 0.00000 102: 15 1 14 14 2 13 4645701.44800 4645692.57374 8.87426 15.00000 0.00000 4645692.57395 8.87405 0.5000 103: 15 2 14 14 1 13 4645701.44800 4645692.57417 8.87383 15.00000 0.00000 4645692.57395 8.87405 0.5000 104: 8 7 1 7 6 2 4699041.42100 4699022.22020 19.20080 15.00000 0.00000 105: 8 8 1 7 7 0 4762552.15400 4762550.02863 2.12537 15.00000 0.00000 106: 8 8 0 7 7 1 4768830.10800 4768829.09990 1.00810 15.00000 0.00000 107: 7 4 3 6 3 4 4859893.86500 4859888.09838 5.76662 15.00000 0.00000 108: 9 7 3 8 6 2 4862891.19000 4862901.58142 -10.39142 15.00000 0.00000 109: 10 7 4 9 6 3 5023296.64400 5023292.79620 3.84780 15.00000 0.00000 110: 9 8 1 8 7 2 5261358.83700 5261349.17289 9.66411 15.00000 0.00000 111: 7 3 4 6 2 5 5273494.13600 5273491.43231 2.70369 15.00000 0.00000 112: 9 9 1 8 8 0 5341391.13200 5341389.55428 1.57772 15.00000 0.00000 113: 9 9 0 8 8 1 5344288.32600 5344281.25304 7.07296 15.00000 0.00000 114: 10 8 3 9 7 2 5529892.23500 5529885.51612 6.71888 15.00000 0.00000 115: 8 6 3 7 3 4 5626346.86100 5626351.27224 -4.41124 15.00000 0.00000 116: 9 6 3 8 5 4 5723517.69100 5723493.66749 24.02351 15.00000 0.00000 117: 10 9 2 9 8 1 5796032.39000 5796049.79810 -17.40810 15.00000 0.00000 118: 8 5 4 7 2 5 5837002.32700 5837007.37829 -5.05129 15.00000 0.00000 119: 10 10 1 9 9 0 5909723.58300 5909721.49820 2.08480 15.00000 0.00000 120: 10 10 0 9 9 1 5911067.55300 5911051.95185 15.60115 15.00000 0.00000 121: 8 4 5 7 1 6 6145065.75900 6145065.59716 0.16184 15.00000 0.00000 122: 11 9 2 10 8 3 6344312.32400 6344329.24811 -16.92411 15.00000 0.00000 123: 11 10 1 10 9 2 6393033.09500 6393060.08643 -26.99143 15.00000 0.00000 124: 11 11 0 10 10 1 6468085.53800 6468085.77851 -0.24051 15.00000 0.00000 125: 9 4 5 8 3 6 6658353.01800 6658345.11948 7.89852 15.00000 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 2.63994E-001 3 5.62146E-001 4 9.60438E-001 5 1.08434E-001 6 4.99465E-002 7 1.27076E-001 8 9.99997E-001 9 8.25929E-002 10 1.87149E-002 11 1.29531E-003 12 7.67239E-003 13 1.72327E-002 14 2.31826E-001 15 1.22336E-001 16 9.99105E-001 17 2.72677E-003 18 4.10651E-003 19 3.63888E-004 20 5.24424E-001 21 1.74327E-001 22 1.00000E+000 23 6.79799E-001 24 9.28020E-001 25 1.00000E+000 26 4.02297E-001 27 1.00000E+000 28 1.00000E+000 29 1.00000E+000 30 1.00000E+000 31 1.00000E+000 32 1.00000E+000 33 1.00000E+000 34 1.00000E+000 35 1.00000E+000 36 1.00000E+000 37 1.00000E+000 38 1.00000E+000 39 1.00000E+000 40 1.00000E+000 41 1.00000E+000 42 1.00000E+000 43 1.00000E+000 44 1.00000E+000 45 1.00000E+000 46 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 308539.7387(185) 0.0000 2 20000 B 270366.3105(219) -0.0000 3 30000 C 141387.9835(110) -0.0000 4 200 -DJ -20.94889(138) 0.00000 5 1100 -DJK 76.67292(309) -0.00000 6 2000 -DK -117.25305(240) 0.00000 7 40100 -dJ -8.86715( 56) 0.00000 8 50000 -dK 0.689911(131) 0.000000 9 300 HJ 0.010261( 45) -0.000000 10 1200 HJJK -0.089609(182) 0.000000 11 2100 HJKK 0.155241(280) -0.000000 12 3000 HK -0.034864(144) 0.000000 13 40200 hJ 2.8403(192)E-03 -0.0000E-03 14 50100 hJK -1.0262( 54)E-03 -0.0000E-03 15 60000 hK 1.28444(273)E-03 -0.00000E-03 16 400 LJ -5.22( 36)E-06 0.00E-06 17 1300 LKJJ 0.0485( 34)E-03 -0.0000E-03 18 2200 LJK -0.1664( 78)E-03 0.0000E-03 19 3100 LKKJ 0.2161( 88)E-03 -0.0000E-03 20 4000 LK -0.1338( 37)E-03 0.0000E-03 21 40300 lJ -1.046(161)E-06 0.000E-06 22 50200 lJK -0(7044)E-36 -0E-36 23 60100 lKJ -1.516( 44)E-06 0.000E-06 24 70000 lK 0.2176(170)E-06 0.0000E-06 25 500 PJ 0(9928)E-36 0E-36 26 1400 PJJK 0.0303( 54)E-06 -0.0000E-06 27 2300 PKJJJ -0(2538)E-36 -0E-36 28 3200 PKKKJJ -0(3556)E-36 -0E-36 29 4100 PKKJ 0(1645)E-36 0E-36 30 5000 PK -0(1131)E-36 -0E-36 31 40400 p1 0(3277)E-36 0E-36 32 50300 p2 -0(3555)E-36 -0E-36 33 60200 p3 0(9242)E-36 0E-36 34 70100 p4 -0(4588)E-36 -0E-36 35 80000 p5 -0(1221)E-36 -0E-36 36 600 SJ 0(1612)E-36 0E-36 37 1500 SJK 0(1877)E-36 0E-36 38 2400 SJJK -0(5520)E-36 -0E-36 39 3300 SKKJ -0(6944)E-36 -0E-36 40 5100 SKJ -0(3405)E-36 -0E-36 41 40500 s1 -0(4579)E-36 -0E-36 42 50400 s2 -0(5949)E-36 -0E-36 43 60300 s3 0(1860)E-36 0E-36 44 70200 s4 -0(8977)E-36 -0E-36 45 80100 s5 0(4023)E-36 0E-36 46 90000 s6 -0(1036)E-36 -0E-36 MICROWAVE AVG = 0.258386 MHz, IR AVG = 0.00000 MICROWAVE RMS = 9.301302 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.96897 0.96897 1 2 0.550059 1 3 0.579771 1 4 -0.561315 1 5 -0.506400 1 6 0.132255 1 7 -0.318449 1 8 0.243859 1 9 0.482143 1 10 0.385965 1 11 -0.120507 1 12 0.111907 1 13 0.349108 1 14 -0.369448 1 15 0.155225 1 16 -0.258611 1 17 -0.417416 1 18 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