program BARRIER (22 jun 2019) *** date and time: 22 jun 2019 14:58:15 BARRIER (MOD ASYM TORSION) PROGRAM *************************** ethane-d1 C2H5D PRINT OPTION 0 SYMMETRY CASE -3 4 ITERATIONS, OPTION 0 18 EIGENVALUES FROM 81 EXPONENTIAL BASIS FUNCTIONS F-NUMBER COEFFICIENTS F0 9.435 F1 0.000 F2 0.000 F3 0.000 F4 0.000 F5 0.000 F6 0.000 F1' 0.000 F2' 0.000 F3' 0.000 F4' 0.000 F5' 0.000 F6' 0.000 3 OBSERVED TRANSITIONS 2 WITH NONZERO WEIGHT TRANSITION FREQUENCY ERROR 1 2 74.167 0.018 MHZ 3 4 3382.229 0.342 MHZ 5 6 0.000 0.000 MHZ *********** * * * CYCLE 1 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 1008.000 1 V4 0.000 0 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 140.755 2 140.758 3 410.104 4 410.215 5 651.394 6 653.418 7 854.342 8 873.384 9 989.187 10 1045.059 11 1168.437 12 1309.964 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1825 0 2 0.00 0 0 0.00 1826 0 3 269.35 0 0 269.35 0 565 0.00 788 0 4 269.46 0 566 269.46 0 0 0.11 0 0 0.00 791 0 5 510.64 90 0 510.64 0 0 241.29 0 0 241.18 0 814 6 512.66 0 0 512.66 91 0 243.31 0 827 243.20 0 0 7 713.59 0 0 713.58 0 13 444.24 230 1 444.13 0 0 8 732.63 0 13 732.63 0 0 463.28 0 0 463.17 244 0 9 848.43 3 0 848.43 0 0 579.08 0 0 578.97 0 62 10 904.30 0 0 904.30 2 0 634.95 11 46 634.84 0 0 11 1027.68 0 0 1027.68 0 0 758.33 15 10 758.22 0 0 12 1169.21 0 0 1169.21 0 0 899.86 0 0 899.75 10 0 5 6 7 8 5 0.00 152 0 6 2.02 0 0 0.00 176 0 7 202.95 0 0 200.92 5 717 0.00 32 0 8 221.99 0 851 219.97 0 0 19.04 0 0 0.00 0 0 9 337.79 392 0 335.77 0 0 134.84 0 0 115.80 0 323 10 393.66 0 0 391.64 338 81 190.72 134 432 171.67 0 0 11 517.04 0 0 515.02 86 130 314.10 463 284 295.05 0 0 12 658.57 0 101 656.55 0 0 455.62 0 0 436.58 550 0 9 10 11 12 9 0.00 513 0 10 55.87 0 0 0.00 202 0 11 179.25 0 0 123.38 70 80 0.00 188 0 12 320.78 0 559 264.91 0 0 141.53 0 0 0.00 59 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 74.167 75.275 -1.108 MHZ 1693742.701 -62.600 3 4 3382.229 3341.102 41.127 MHZ 87761.258 120.394 5 6 0.000 60680.747 -60680.747 MHZ 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.3483D+04 1.00000 STANDARD DEVIATION 135.696 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1008000000D+04 0.2299274687D+01 -0.1372733652D+01 0.3251665447D+01 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 2 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 1006.627 1 V4 0.000 0 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 140.655 2 140.658 3 409.803 4 409.915 5 650.877 6 652.914 7 853.577 8 872.710 9 988.189 10 1044.177 11 1167.562 12 1309.172 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1825 0 2 0.00 0 0 0.00 1825 0 3 269.15 0 0 269.14 0 565 0.00 787 0 4 269.26 0 566 269.26 0 0 0.11 0 0 0.00 790 0 5 510.22 90 0 510.22 0 0 241.07 0 0 240.96 0 814 6 512.26 0 0 512.26 91 0 243.11 0 827 243.00 0 0 7 712.92 0 0 712.92 0 13 443.77 230 1 443.66 0 0 8 732.06 0 13 732.05 0 0 462.91 0 0 462.80 245 0 9 847.53 3 0 847.53 0 0 578.39 0 0 578.27 0 62 10 903.52 0 0 903.52 2 0 634.37 11 46 634.26 0 0 11 1026.91 0 0 1026.90 0 0 757.76 15 10 757.65 0 0 12 1168.52 0 0 1168.51 0 0 899.37 0 0 899.26 10 0 5 6 7 8 5 0.00 151 0 6 2.04 0 0 0.00 175 0 7 202.70 0 0 200.66 5 717 0.00 33 0 8 221.83 0 851 219.80 0 0 19.13 0 0 0.00 0 0 9 337.31 393 0 335.28 0 0 134.61 0 0 115.48 0 322 10 393.30 0 0 391.26 338 82 190.60 134 431 171.47 0 0 11 516.69 0 0 514.65 87 130 313.99 463 285 294.85 0 0 12 658.30 0 101 656.26 0 0 455.60 0 0 436.46 550 0 9 10 11 12 9 0.00 514 0 10 55.99 0 0 0.00 202 0 11 179.37 0 0 123.39 69 79 0.00 187 0 12 320.98 0 559 265.00 0 0 141.61 0 0 0.00 59 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 74.167 75.904 -1.736 MHZ 1693742.701 -98.107 3 4 3382.229 3366.103 16.126 MHZ 87761.258 47.208 5 6 0.000 61063.118 -61063.118 MHZ 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.3540D+04 1.00000 STANDARD DEVIATION 108.874 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1006627266D+04 0.1829881264D+01 0.6238083635D-02 0.2587842902D+01 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 3 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 1006.634 1 V4 0.000 0 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 140.656 2 140.658 3 409.804 4 409.916 5 650.879 6 652.916 7 853.580 8 872.713 9 988.193 10 1044.181 11 1167.566 12 1309.176 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1825 0 2 0.00 0 0 0.00 1825 0 3 269.15 0 0 269.15 0 565 0.00 787 0 4 269.26 0 566 269.26 0 0 0.11 0 0 0.00 790 0 5 510.22 90 0 510.22 0 0 241.08 0 0 240.96 0 814 6 512.26 0 0 512.26 91 0 243.11 0 827 243.00 0 0 7 712.92 0 0 712.92 0 13 443.78 230 1 443.66 0 0 8 732.06 0 13 732.06 0 0 462.91 0 0 462.80 245 0 9 847.54 3 0 847.54 0 0 578.39 0 0 578.28 0 62 10 903.53 0 0 903.52 2 0 634.38 11 46 634.26 0 0 11 1026.91 0 0 1026.91 0 0 757.76 15 10 757.65 0 0 12 1168.52 0 0 1168.52 0 0 899.37 0 0 899.26 10 0 5 6 7 8 5 0.00 151 0 6 2.04 0 0 0.00 175 0 7 202.70 0 0 200.66 5 717 0.00 33 0 8 221.83 0 851 219.80 0 0 19.13 0 0 0.00 0 0 9 337.31 393 0 335.28 0 0 134.61 0 0 115.48 0 322 10 393.30 0 0 391.27 338 82 190.60 134 431 171.47 0 0 11 516.69 0 0 514.65 87 130 313.99 463 285 294.85 0 0 12 658.30 0 101 656.26 0 0 455.60 0 0 436.46 550 0 9 10 11 12 9 0.00 514 0 10 55.99 0 0 0.00 202 0 11 179.37 0 0 123.39 69 79 0.00 187 0 12 320.98 0 559 264.99 0 0 141.61 0 0 0.00 59 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 74.167 75.901 -1.734 MHZ 1693742.701 -97.945 3 4 3382.229 3365.989 16.240 MHZ 87761.258 47.542 5 6 0.000 61061.375 -61061.375 MHZ 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.3540D+04 1.00000 STANDARD DEVIATION 108.874 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1006633504D+04 0.1829938139D+01 -0.3058422245D-05 0.2587923334D+01 CORRELATION MATRIX V1 1.0000 *********** * * * CYCLE 4 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 1006.634 1 V4 0.000 0 V5 0.000 0 V6 0.000 0 V1' 0.000 0 V2' 0.000 0 V3' 0.000 0 V4' 0.000 0 V5' 0.000 0 V6' 0.000 0 EIGENVALUES OF INTERNAL MOTION HAMILTONIAN 1 140.656 2 140.658 3 409.804 4 409.916 5 650.879 6 652.916 7 853.580 8 872.713 9 988.193 10 1044.181 11 1167.566 12 1309.176 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1825 0 2 0.00 0 0 0.00 1825 0 3 269.15 0 0 269.15 0 565 0.00 787 0 4 269.26 0 566 269.26 0 0 0.11 0 0 0.00 790 0 5 510.22 90 0 510.22 0 0 241.08 0 0 240.96 0 814 6 512.26 0 0 512.26 91 0 243.11 0 827 243.00 0 0 7 712.92 0 0 712.92 0 13 443.78 230 1 443.66 0 0 8 732.06 0 13 732.06 0 0 462.91 0 0 462.80 245 0 9 847.54 3 0 847.54 0 0 578.39 0 0 578.28 0 62 10 903.53 0 0 903.52 2 0 634.38 11 46 634.26 0 0 11 1026.91 0 0 1026.91 0 0 757.76 15 10 757.65 0 0 12 1168.52 0 0 1168.52 0 0 899.37 0 0 899.26 10 0 5 6 7 8 5 0.00 151 0 6 2.04 0 0 0.00 175 0 7 202.70 0 0 200.66 5 717 0.00 33 0 8 221.83 0 851 219.80 0 0 19.13 0 0 0.00 0 0 9 337.31 393 0 335.28 0 0 134.61 0 0 115.48 0 322 10 393.30 0 0 391.27 338 82 190.60 134 431 171.47 0 0 11 516.69 0 0 514.65 87 130 313.99 463 285 294.85 0 0 12 658.30 0 101 656.26 0 0 455.60 0 0 436.46 550 0 9 10 11 12 9 0.00 514 0 10 55.99 0 0 0.00 202 0 11 179.37 0 0 123.39 69 79 0.00 187 0 12 320.98 0 559 264.99 0 0 141.61 0 0 0.00 59 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 2 74.167 75.901 -1.734 MHZ 1693742.701 -97.945 3 4 3382.229 3365.989 16.240 MHZ 87761.258 47.542 5 6 0.000 61061.376 -61061.376 MHZ 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.3540D+04 1.00000 STANDARD DEVIATION 108.874 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1006633501D+04 0.1829938050D+01 -0.2552068026D-07 0.2587923209D+01 CORRELATION MATRIX V1 1.0000 BARRIER (MOD ASYM TORSION) PROGRAM ***************************