HNO3 g.s. WATSON A SET Ir ! SuThu Sep 05 16:15:38 2002 LINES REQUESTED= 686 NUMBER OF PARAMETERS= 21 NUMBER OF ITERATIONS= 9 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+001 PARAMETERS - A.PRIORI ERROR 1 1 10099 1.3010987381798E+004 1.000000E+033 A 2 2 20099 1.2099923168432E+004 1.000000E+033 B 3 3 30099 6.2606373281652E+003 1.000000E+033 C 4 4 299 -8.9062896240815E-003 1.000000E+033 -DJ 5 5 1199 4.5472759164688E-003 1.000000E+033 -DJK 6 6 2099 -7.3898127757228E-003 1.000000E+033 -DK 7 7 40199 -3.7855074514081E-003 1.000000E+033 -dJ 8 8 41099 -7.4783703780017E-003 1.000000E+033 -dK 9 9 399 -5.8016481328243E-010 1.000000E+033 HJ 10 10 1299 2.7277401760501E-008 1.000000E+033 HJK 11 11 2199 -1.1055325323645E-007 1.000000E+033 HKJ 12 12 3099 1.2337288414316E-007 1.000000E+033 HK 13 13 40299 3.4460753238445E-011 1.000000E+033 hJ 14 14 41199 2.0575370516380E-009 1.000000E+033 hJK 15 15 42099 5.2051334974045E-008 1.000000E+033 hK 16 16 3199 3.5557269625445E-012 1.000000E+033 LKKJ 17 17 4099 -4.4261300261914E-012 1.000000E+033 LK 18 18 41299 -5.7306934020234E-013 1.000000E+033 lJK 19 19 42199 6.3535775072233E-013 1.000000E+033 lKJ 20 20 110010011 1.5698534056395E+000 1.000000E+033 1.5Xaa 21 21 110040011 -2.0786775030531E-001 1.000000E+033 Xbb-cc/4 21 parameters read, 21 independent parameters NUMBER OF PARAMETERS EXCLUDED IF INDEX < 0 = 1 ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX ESYMWT SPINS 0 0 74 -1 1 0 75 -1 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 0.0 2 1 c 0 0 0.0 3 1 b 0 0 0.0 4 1 a 0 0 0.0 5 1 x 1 0 -1.0 5 1 x 1 1 0.0 5 1 x 1 2 1.0 6 1 c 1 0 -1.0 6 1 c 1 1 0.0 6 1 c 1 2 1.0 7 1 b 1 0 -1.0 7 1 b 1 1 0.0 7 1 b 1 2 1.0 8 1 a 1 0 -1.0 8 1 a 1 1 0.0 8 1 a 1 2 1.0 Maximum Dimension for Hamiltonian = 114 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. 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ERROR) -- CHANGE THIS ITERATION 1 10099 A 13010.98738( 51) 0.00000 2 20099 B 12099.92317( 49) 0.00000 3 30099 C 6260.63733( 47) 0.00000 4 299 -DJ -8.906290(252)E-03 -0.000000E-03 5 1199 -DJK 4.54728( 51)E-03 0.00000E-03 6 2099 -DK -7.38981( 67)E-03 -0.00000E-03 7 40199 -dJ -3.785507(102)E-03 -0.000000E-03 8 41099 -dK -7.47837( 62)E-03 0.00000E-03 9 399 HJ -0.580( 46)E-09 0.000E-09 10 1299 HJK 0.027277(139)E-06 0.000000E-06 11 2199 HKJ -0.11055( 60)E-06 -0.00000E-06 12 3099 HK 0.12337( 87)E-06 0.00000E-06 13 40299 hJ 0.0345(211)E-09 0.0000E-09 14 41199 hJK 2.06( 40)E-09 -0.00E-09 15 42099 hK 0.05205( 41)E-06 0.00000E-06 16 3199 LKKJ 3.556(251)E-12 0.000E-12 17 4099 LK -4.43( 38)E-12 -0.00E-12 18 41299 lJK -0.573( 69)E-12 0.000E-12 19 42199 lKJ 0.635(128)E-12 0.000E-12 20 110010011 1.5Xaa 1.570( 68) -0.000 21 110040011 Xbb-cc/4 -0.2079(313) 0.0000 MICROWAVE AVG = -0.007485 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.103280 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.03280 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WATSON A SET Ir ! SuThu Sep 05 16:15:39 2002