program BARRIER (22 jun 2019) *** date and time: 22 jun 2019 14:57:19 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 12 OBSERVED TRANSITIONS 8 WITH NONZERO WEIGHT TRANSITION FREQUENCY ERROR 1 5 515.100 1.000 CM-1 2 6 515.100 1.000 CM-1 3 7 440.400 1.000 CM-1 4 8 463.100 1.000 CM-1 5 9 336.500 1.000 CM-1 6 10 390.000 1.000 CM-1 1 2 74.167 0.018 MHZ 3 4 3382.229 0.342 MHZ 5 6 0.000 0.000 MHZ 7 8 0.000 0.000 MHZ 5 6 2.760 0.000 CM-1 7 8 24.570 0.000 CM-1 *********** * * * 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 1 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 5 515.100 510.639 4.461 CM-1 1.000 4.461 2 6 515.100 512.660 2.440 CM-1 1.000 2.440 3 7 440.400 444.238 -3.838 CM-1 1.000 -3.838 4 8 463.100 463.169 -0.069 CM-1 1.000 -0.069 5 9 336.500 337.793 -1.293 CM-1 1.000 -1.293 6 10 390.000 391.641 -1.641 CM-1 1.000 -1.641 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 7 8 0.000 570883.952 -570883.952 MHZ 0.000 0.000 5 6 2.760 2.024 0.736 CM-1 0.000 0.000 7 8 24.570 19.043 5.527 CM-1 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.2166D+03 0.29885 -0.95430 0.3804D+04 0.95430 0.29885 STANDARD DEVIATION 55.465 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1008000000D+04 0.1415947689D+01 -0.3453606294D+01 0.1328998500D+01 V6 0.0000000000D+00 0.3606393631D+01 0.7085993547D+01 0.3384935590D+01 CORRELATION MATRIX V1 1.0000 -0.7480 V2 -0.7480 1.0000 *********** * * * CYCLE 2 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 1004.546 1 V4 0.000 0 V5 0.000 0 V6 7.086 1 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 1 142.145 2 142.147 3 413.461 4 413.574 5 655.109 6 657.193 7 856.774 8 876.471 9 989.414 10 1046.169 11 1169.319 12 1311.562 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1830 0 2 0.00 0 0 0.00 1830 0 3 271.32 0 0 271.31 0 562 0.00 792 0 4 271.43 0 562 271.43 0 0 0.11 0 0 0.00 795 0 5 512.96 89 0 512.96 0 0 241.65 0 0 241.54 0 813 6 515.05 0 0 515.05 90 0 243.73 0 826 243.62 0 0 7 714.63 0 0 714.63 0 13 443.31 228 1 443.20 0 0 8 734.33 0 13 734.32 0 0 463.01 0 0 462.90 243 0 9 847.27 3 0 847.27 0 0 575.95 0 0 575.84 0 62 10 904.02 0 0 904.02 2 0 632.71 12 46 632.60 0 0 11 1027.17 0 0 1027.17 0 0 755.86 15 10 755.74 0 0 12 1169.42 0 0 1169.41 0 0 898.10 0 0 897.99 11 0 5 6 7 8 5 0.00 150 0 6 2.08 0 0 0.00 175 0 7 201.67 0 0 199.58 6 713 0.00 37 0 8 221.36 0 852 219.28 0 0 19.70 0 0 0.00 0 0 9 334.30 393 0 332.22 0 0 132.64 0 0 112.94 0 317 10 391.06 0 0 388.98 335 86 189.39 140 424 169.70 0 0 11 514.21 0 0 512.13 89 130 312.54 462 292 292.85 0 0 12 656.45 0 102 654.37 0 0 454.79 0 0 435.09 551 0 9 10 11 12 9 0.00 525 0 10 56.76 0 0 0.00 206 0 11 179.91 0 0 123.15 67 76 0.00 182 0 12 322.15 0 557 265.39 0 0 142.24 0 0 0.00 59 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 5 515.100 512.965 2.135 CM-1 1.000 2.135 2 6 515.100 515.046 0.054 CM-1 1.000 0.054 3 7 440.400 443.313 -2.913 CM-1 1.000 -2.913 4 8 463.100 462.897 0.203 CM-1 1.000 0.203 5 9 336.500 334.305 2.195 CM-1 1.000 2.195 6 10 390.000 388.976 1.024 CM-1 1.000 1.024 1 2 74.167 74.176 -0.008 MHZ 1693742.701 -0.479 3 4 3382.229 3382.500 -0.271 MHZ 87761.258 -0.794 5 6 0.000 62480.333 -62480.333 MHZ 0.000 0.000 7 8 0.000 590485.824 -590485.824 MHZ 0.000 0.000 5 6 2.760 2.084 0.676 CM-1 0.000 0.000 7 8 24.570 19.696 4.874 CM-1 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.2128D+03 -0.29313 0.95607 0.3874D+04 0.95607 0.29313 STANDARD DEVIATION 1.818 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1004546394D+04 0.4596862493D-01 0.1413779475D-01 0.4308339038D-01 V6 0.7085993547D+01 0.1194203435D+00 0.5327317811D-02 0.1119248897D+00 CORRELATION MATRIX V1 1.0000 -0.7489 V2 -0.7489 1.0000 *********** * * * CYCLE 3 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 1004.561 1 V4 0.000 0 V5 0.000 0 V6 7.091 1 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 1 142.147 2 142.149 3 413.467 4 413.580 5 655.118 6 657.202 7 856.786 8 876.481 9 989.426 10 1046.180 11 1169.330 12 1311.573 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1830 0 2 0.00 0 0 0.00 1830 0 3 271.32 0 0 271.32 0 562 0.00 792 0 4 271.43 0 562 271.43 0 0 0.11 0 0 0.00 795 0 5 512.97 89 0 512.97 0 0 241.65 0 0 241.54 0 813 6 515.06 0 0 515.05 90 0 243.74 0 826 243.62 0 0 7 714.64 0 0 714.64 0 13 443.32 228 1 443.21 0 0 8 734.33 0 13 734.33 0 0 463.01 0 0 462.90 243 0 9 847.28 3 0 847.28 0 0 575.96 0 0 575.85 0 62 10 904.03 0 0 904.03 2 0 632.71 12 46 632.60 0 0 11 1027.18 0 0 1027.18 0 0 755.86 15 10 755.75 0 0 12 1169.43 0 0 1169.42 0 0 898.11 0 0 897.99 11 0 5 6 7 8 5 0.00 150 0 6 2.08 0 0 0.00 175 0 7 201.67 0 0 199.58 6 713 0.00 37 0 8 221.36 0 852 219.28 0 0 19.70 0 0 0.00 0 0 9 334.31 393 0 332.22 0 0 132.64 0 0 112.94 0 317 10 391.06 0 0 388.98 335 86 189.39 140 424 169.70 0 0 11 514.21 0 0 512.13 89 130 312.54 462 292 292.85 0 0 12 656.45 0 102 654.37 0 0 454.79 0 0 435.09 551 0 9 10 11 12 9 0.00 525 0 10 56.75 0 0 0.00 206 0 11 179.90 0 0 123.15 67 76 0.00 182 0 12 322.15 0 557 265.39 0 0 142.24 0 0 0.00 59 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 5 515.100 512.971 2.129 CM-1 1.000 2.129 2 6 515.100 515.053 0.047 CM-1 1.000 0.047 3 7 440.400 443.318 -2.918 CM-1 1.000 -2.918 4 8 463.100 462.901 0.199 CM-1 1.000 0.199 5 9 336.500 334.308 2.192 CM-1 1.000 2.192 6 10 390.000 388.978 1.022 CM-1 1.000 1.022 1 2 74.167 74.167 0.000 MHZ 1693742.701 -0.008 3 4 3382.229 3382.223 0.006 MHZ 87761.258 0.018 5 6 0.000 62476.902 -62476.902 MHZ 0.000 0.000 7 8 0.000 590466.435 -590466.435 MHZ 0.000 0.000 5 6 2.760 2.084 0.676 CM-1 0.000 0.000 7 8 24.570 19.696 4.874 CM-1 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.2128D+03 0.29313 -0.95607 0.3873D+04 -0.95607 -0.29313 STANDARD DEVIATION 1.777 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1004560532D+04 0.4494035679D-01 0.5506464946D-06 0.4211887831D-01 V6 0.7091320865D+01 0.1167503621D+00 0.6312570567D-06 0.1094204551D+00 CORRELATION MATRIX V1 1.0000 -0.7489 V2 -0.7489 1.0000 *********** * * * CYCLE 4 * * * *********** POTENTIAL ENERGY COEFFICIENTS V1 0.000 0 V2 0.000 0 V3 1004.561 1 V4 0.000 0 V5 0.000 0 V6 7.091 1 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 1 142.147 2 142.149 3 413.467 4 413.580 5 655.118 6 657.202 7 856.786 8 876.481 9 989.426 10 1046.180 11 1169.330 12 1311.573 TRANSITION FREQUENCIES AND SQUARES OF MOMENTS 1 2 3 4 1 0.00 1830 0 2 0.00 0 0 0.00 1830 0 3 271.32 0 0 271.32 0 562 0.00 792 0 4 271.43 0 562 271.43 0 0 0.11 0 0 0.00 795 0 5 512.97 89 0 512.97 0 0 241.65 0 0 241.54 0 813 6 515.06 0 0 515.05 90 0 243.74 0 826 243.62 0 0 7 714.64 0 0 714.64 0 13 443.32 228 1 443.21 0 0 8 734.33 0 13 734.33 0 0 463.01 0 0 462.90 243 0 9 847.28 3 0 847.28 0 0 575.96 0 0 575.85 0 62 10 904.03 0 0 904.03 2 0 632.71 12 46 632.60 0 0 11 1027.18 0 0 1027.18 0 0 755.86 15 10 755.75 0 0 12 1169.43 0 0 1169.42 0 0 898.11 0 0 897.99 11 0 5 6 7 8 5 0.00 150 0 6 2.08 0 0 0.00 175 0 7 201.67 0 0 199.58 6 713 0.00 37 0 8 221.36 0 852 219.28 0 0 19.70 0 0 0.00 0 0 9 334.31 393 0 332.22 0 0 132.64 0 0 112.94 0 317 10 391.06 0 0 388.98 335 86 189.39 140 424 169.70 0 0 11 514.21 0 0 512.13 89 130 312.54 462 292 292.85 0 0 12 656.45 0 102 654.37 0 0 454.79 0 0 435.09 551 0 9 10 11 12 9 0.00 525 0 10 56.75 0 0 0.00 206 0 11 179.90 0 0 123.15 67 76 0.00 182 0 12 322.15 0 557 265.39 0 0 142.24 0 0 0.00 59 0 RESULTS OBS CALC OBS-CALC WEIGHT WT DIFF 1 5 515.100 512.971 2.129 CM-1 1.000 2.129 2 6 515.100 515.053 0.047 CM-1 1.000 0.047 3 7 440.400 443.318 -2.918 CM-1 1.000 -2.918 4 8 463.100 462.901 0.199 CM-1 1.000 0.199 5 9 336.500 334.308 2.192 CM-1 1.000 2.192 6 10 390.000 388.978 1.022 CM-1 1.000 1.022 1 2 74.167 74.167 0.000 MHZ 1693742.701 -0.008 3 4 3382.229 3382.223 0.006 MHZ 87761.258 0.018 5 6 0.000 62476.902 -62476.902 MHZ 0.000 0.000 7 8 0.000 590466.435 -590466.435 MHZ 0.000 0.000 5 6 2.760 2.084 0.676 CM-1 0.000 0.000 7 8 24.570 19.696 4.874 CM-1 0.000 0.000 EIGENVALUES AND EIGENVECTORS OF NORMAL MATRIX 0.2128D+03 0.29313 -0.95607 0.3873D+04 -0.95607 -0.29313 STANDARD DEVIATION 1.777 OLD PARAMETER STANDARD ERROR CHANGE PRECISION V3 0.1004560532D+04 0.4494035694D-01 0.4445295927D-07 0.4211887841D-01 V6 0.7091321496D+01 0.1167503626D+00 -0.2846170170D-06 0.1094204555D+00 CORRELATION MATRIX V1 1.0000 -0.7489 V2 -0.7489 1.0000 BARRIER (MOD ASYM TORSION) PROGRAM ***************************