--------------------------------- Basis sets from SNSD/N07D family --------------------------------- N07D ----- -H 0 6-31G P 1 1.00 0.000000000000 0.7500000000D+00 0.10000000D+01 **** -He 0 6-31G** **** -Li 0 6-31+G** **** -Be 0 6-31+G** **** -B 0 6-31G P 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3430000000D+00 0.1000000000D+01 **** -C 0 6-31G S 1 1.00 0.000000000000 0.7500000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.5000000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8200000000D+00 0.1000000000D+01 **** -N 0 6-31G S 1 1.00 0.000000000000 0.1260000000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.5300000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1015000000D+01 0.1000000000D+01 **** -O 0 6-31G S 1 1.00 0.1510000000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.6500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1190000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1800000000D+00 0.1000000000D+01 **** -F 0 6-31G S 1 1.00 0.1830000000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.8300000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 1.3700000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2300000000D+00 0.1000000000D+01 **** -Ne 0 6-31+G** **** -Na 0 6-31+G** **** -Mg 0 6-31+G** **** -Al 0 6-31G S 1 1.00 0.000000000000 0.3100000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1890000000D+00 0.1000000000D+01 **** -Si 0 6-31G S 1 1.0 0.3600000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3300000000D-01 0.1000000000D+01 D 1 1.0 0.000000000000 0.2750000000D+00 0.1000000000D+01 **** -P 0 6-31G S 1 1.00 0.000000000000 0.5500000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3730000000D+00 0.1000000000D+01 **** -S 0 6-31G S 1 1.00 0.000000000000 0.8000000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4100000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4790000000D+00 0.1000000000D+01 **** -Cl 0 6-31G S 1 1.00 0.000000000000 0.8500000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4800000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1960000000D+00 0.1000000000D+01 **** -Br 0 S 3 1.00 0.000000000000 0.4721881000D+01 0.1749732514D+00 0.2257555000D+01 -0.7074172290D+00 0.3896080000D+00 0.1258999543D+01 S 1 1.00 0.000000000000 0.1471340000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1896942000D+01 -0.2464576731D+00 0.9108990000D+00 0.3623179892D+00 0.3168550000D+00 0.8338469725D+00 P 1 1.00 0.000000000000 0.1095030000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3609700000D-01 0.1000000000D+01 D 1 1.00 0.4750000000D+00 0.1000000000D+01 D 1 1.00 0.1280000000D+00 0.1000000000D+01 **** -I 0 S 3 1.00 0.000000000000 0.2122765000D+01 0.2063429899D+01 0.1770481000D+01 -0.2869526473D+01 0.3130840000D+00 0.1404747074D+01 S 1 1.00 0.000000000000 0.1320000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.2432887000D+01 0.7732753148D+00 0.2137249000D+01 -0.1020833156D+01 0.3145460000D+00 0.1095666871D+01 P 1 1.00 0.000000000000 0.1049450000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3264100000D-01 0.1000000000D+01 D 1 1.00 0.300000000 1.00000000 D 1 1.00 0.090000000 1.00000000 **** -Zn 0 SP 6 1.00 0.000000000000 0.6936492000D+02 -0.4440098182D-02 -0.7689261805D-02 0.2362082000D+02 0.7505253308D-01 -0.2997981924D-01 0.1018471000D+02 0.2533111104D+00 0.7082410821D-01 0.4334082000D+01 -0.2881897118D+00 0.4046140897D+00 0.1810918000D+01 -0.7267052298D+00 0.4882324876D+00 0.7148410000D+00 -0.2133439088D+00 0.1751969956D+00 SP 3 1.00 0.000000000000 0.2823842000D+01 0.4898545031D-01 -0.1586762981D+00 0.1039543000D+01 0.2592794075D+00 0.8379326898D-01 0.1432640000D+00 -0.1115711463D+01 0.9840546881D+00 SP 1 1.00 0.000000000000 0.4929600000D-01 0.1000000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1620000000D+00 0.1000000000D+01 D 3 1.00 0.000000000000 0.3370764000D+02 0.9262647815D-01 0.9061106000D+01 0.4002979920D+00 0.2738383000D+01 0.6896607863D+00 D 1 1.00 0.2440000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7302940000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1620000000D+00 0.1000000000D+01 **** -Br,-I,-Zn 0 SDDALL **** --------- aug-N07D --------- -H 0 6-31++G P 1 1.00 0.000000000000 0.7500000000D+00 0.10000000D+01 **** -He 0 6-31G** **** -Li 0 6-31+G** **** -Be 0 6-31+G** **** -B 0 6-31G P 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3430000000D+00 0.1000000000D+01 **** -C 0 6-31G S 1 1.00 0.000000000000 0.7500000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.5000000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8200000000D+00 0.1000000000D+01 D 1 1.00 0.3180000 1.0000000 **** -N 0 6-31G S 1 1.00 0.000000000000 0.1260000000D+02 0.1000000000D+01 SP 1 1.00 0.000000000000 0.5300000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1015000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+00 0.10000000D+01 **** -O 0 6-31G S 1 1.00 0.1510000000D+02 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1190000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1800000000D+00 0.1000000000D+01 **** -F 0 6-31G S 1 1.00 0.1830000000D+02 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8300000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 1.3700000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2300000000D+00 0.1000000000D+01 **** -Ne 0 6-31+G** **** -Na 0 6-31+G** **** -Mg 0 6-31+G** **** -Al 0 6-31G S 1 1.00 0.000000000000 0.3100000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1890000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.0530000000D+00 0.1000000000D+01 **** -Si 0 6-31G S 1 1.0 0.3600000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3300000000D-01 0.1000000000D+01 D 1 1.0 0.000000000000 0.2750000000D+00 0.1000000000D+01 D 1 1.0 0.000000000000 0.0823000000D+00 0.1000000000D+01 **** -P 0 6-31G S 1 1.00 0.000000000000 0.5500000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3730000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1130000000D+00 0.1000000000D+01 **** -S 0 6-31G S 1 1.00 0.000000000000 0.8000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4100000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4790000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1520000000D+00 0.1000000000D+01 **** -Cl 0 6-31G S 1 1.00 0.000000000000 0.8500000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4800000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1960000000D+00 0.1000000000D+01 **** -Br 0 S 3 1.00 0.000000000000 0.4721881000D+01 0.1749732514D+00 0.2257555000D+01 -0.7074172290D+00 0.3896080000D+00 0.1258999543D+01 S 1 1.00 0.000000000000 0.1471340000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1896942000D+01 -0.2464576731D+00 0.9108990000D+00 0.3623179892D+00 0.3168550000D+00 0.8338469725D+00 P 1 1.00 0.000000000000 0.1095030000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3609700000D-01 0.1000000000D+01 D 1 1.00 0.4750000000D+00 0.1000000000D+01 D 1 1.00 0.1280000000D+00 0.1000000000D+01 **** -I 0 S 3 1.00 0.000000000000 0.2122765000D+01 0.2063429899D+01 0.1770481000D+01 -0.2869526473D+01 0.3130840000D+00 0.1404747074D+01 S 1 1.00 0.000000000000 0.1320000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.2432887000D+01 0.7732753148D+00 0.2137249000D+01 -0.1020833156D+01 0.3145460000D+00 0.1095666871D+01 P 1 1.00 0.000000000000 0.1049450000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3264100000D-01 0.1000000000D+01 D 1 1.00 0.300000000 1.00000000 D 1 1.00 0.090000000 1.00000000 **** -Zn 0 SP 6 1.00 0.000000000000 0.6936492000D+02 -0.4440098182D-02 -0.7689261805D-02 0.2362082000D+02 0.7505253308D-01 -0.2997981924D-01 0.1018471000D+02 0.2533111104D+00 0.7082410821D-01 0.4334082000D+01 -0.2881897118D+00 0.4046140897D+00 0.1810918000D+01 -0.7267052298D+00 0.4882324876D+00 0.7148410000D+00 -0.2133439088D+00 0.1751969956D+00 SP 3 1.00 0.000000000000 0.2823842000D+01 0.4898545031D-01 -0.1586762981D+00 0.1039543000D+01 0.2592794075D+00 0.8379326898D-01 0.1432640000D+00 -0.1115711463D+01 0.9840546881D+00 SP 1 1.00 0.000000000000 0.4929600000D-01 0.1000000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1620000000D+00 0.1000000000D+01 D 3 1.00 0.000000000000 0.3370764000D+02 0.9262647815D-01 0.9061106000D+01 0.4002979920D+00 0.2738383000D+01 0.6896607863D+00 D 1 1.00 0.2440000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7302940000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1620000000D+00 0.1000000000D+01 **** --------- SNSD --------- -H 0 6-31++G P 1 1.00 0.000000000000 0.7500000000D+00 0.10000000D+01 P 1 1.00 0.000000000000 0.1450000000D+00 0.10000000D+01 **** -He 0 6-31G** **** -Li 0 6-31+G** **** -Be 0 6-31+G** **** -B 0 6-31G P 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3430000000D+00 0.1000000000D+01 **** -C 0 6-31G S 1 1.00 0.000000000000 0.7500000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.5000000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8200000000D+00 0.1000000000D+01 D 1 1.00 0.3180000000D+00 0.1000000000D+01 **** -N 0 6-31G S 1 1.00 0.000000000000 0.1260000000D+02 0.1000000000D+01 SP 1 1.00 0.000000000000 0.5300000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1015000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+00 0.10000000D+01 **** -O 0 6-31G S 1 1.00 0.1510000000D+02 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1190000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1800000000D+00 0.1000000000D+01 **** -F 0 6-31G S 1 1.00 0.1830000000D+02 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8300000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 1.3700000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2300000000D+00 0.1000000000D+01 **** -Ne 0 6-31+G** **** -Na 0 6-31+G** **** -Mg 0 6-31+G** **** -Al 0 6-31G S 1 1.00 0.000000000000 0.3100000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1890000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.0530000000D+00 0.1000000000D+01 **** -Si 0 6-31G S 1 1.0 0.3600000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3300000000D-01 0.1000000000D+01 D 1 1.0 0.000000000000 0.2750000000D+00 0.1000000000D+01 D 1 1.0 0.000000000000 0.0823000000D+00 0.1000000000D+01 **** -P 0 6-31G S 1 1.00 0.000000000000 0.5500000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3730000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1130000000D+00 0.1000000000D+01 **** -S 0 6-31G S 1 1.00 0.000000000000 0.8000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4100000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4790000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1520000000D+00 0.1000000000D+01 **** -Cl 0 6-31G S 1 1.00 0.000000000000 0.8500000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4800000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1960000000D+00 0.1000000000D+01 **** -Br 0 S 3 1.00 0.000000000000 0.4721881000D+01 0.1749732514D+00 0.2257555000D+01 -0.7074172290D+00 0.3896080000D+00 0.1258999543D+01 S 1 1.00 0.000000000000 0.1471340000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1896942000D+01 -0.2464576731D+00 0.9108990000D+00 0.3623179892D+00 0.3168550000D+00 0.8338469725D+00 P 1 1.00 0.000000000000 0.1095030000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3609700000D-01 0.1000000000D+01 D 1 1.00 0.4750000000D+00 0.1000000000D+01 D 1 1.00 0.1280000000D+00 0.1000000000D+01 **** -I 0 S 3 1.00 0.000000000000 0.2122765000D+01 0.2063429899D+01 0.1770481000D+01 -0.2869526473D+01 0.3130840000D+00 0.1404747074D+01 S 1 1.00 0.000000000000 0.1320000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.2432887000D+01 0.7732753148D+00 0.2137249000D+01 -0.1020833156D+01 0.3145460000D+00 0.1095666871D+01 P 1 1.00 0.000000000000 0.1049450000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3264100000D-01 0.1000000000D+01 D 1 1.00 0.300000000 1.00000000 D 1 1.00 0.090000000 1.00000000 **** -Zn 0 SP 6 1.00 0.000000000000 0.6936492000D+02 -0.4440098182D-02 -0.7689261805D-02 0.2362082000D+02 0.7505253308D-01 -0.2997981924D-01 0.1018471000D+02 0.2533111104D+00 0.7082410821D-01 0.4334082000D+01 -0.2881897118D+00 0.4046140897D+00 0.1810918000D+01 -0.7267052298D+00 0.4882324876D+00 0.7148410000D+00 -0.2133439088D+00 0.1751969956D+00 SP 3 1.00 0.000000000000 0.2823842000D+01 0.4898545031D-01 -0.1586762981D+00 0.1039543000D+01 0.2592794075D+00 0.8379326898D-01 0.1432640000D+00 -0.1115711463D+01 0.9840546881D+00 SP 1 1.00 0.000000000000 0.4929600000D-01 0.1000000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1620000000D+00 0.1000000000D+01 D 3 1.00 0.000000000000 0.3370764000D+02 0.9262647815D-01 0.9061106000D+01 0.4002979920D+00 0.2738383000D+01 0.6896607863D+00 D 1 1.00 0.2440000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7302940000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1620000000D+00 0.1000000000D+01 **** ------------------------------------------------------------ ------------------------------------------------------------------- Best-estimated anharmonic vibrational frequencies and Raman activities for the six conformers of glycine, for all fundamental bands, overtones and combination bands ------------------------------------------------------------------ Energies (E) are in cm^-1 and Raman activity (RA) in (A**4/AMU) ------------------------------------------------------------------ Glycine Ip/ttt ------------------------------------------ Mode(Quanta) E(anharm) RA(anharm) 1(1) 93.06 0.045 2(1) 202.67 0.435 3(1) 255.38 0.330 4(1) 461.20 2.640 5(1) 493.89 1.171 6(1) 633.04 4.063 7(1) 603.23 0.599 8(1) 802.40 8.470 9(1) 906.86 0.322 10(1) 863.45 8.009 11(1) 1102.74 3.636 12(1) 1144.21 2.492 13(1) 1163.93 0.770 14(1) 1285.95 4.618 15(1) 1353.48 2.893 16(1) 1387.22 1.008 17(1) 1435.26 5.925 18(1) 1612.49 3.075 19(1) 1773.64 8.027 20(1) 2947.19 126.414 21(1) 2961.44 60.814 22(1) 3367.27 116.474 23(1) 3418.46 38.596 24(1) 3575.12 181.704 1(2) 197.60 0.038 2(2) 393.04 0.001 3(2) 514.26 0.034 4(2) 922.76 0.259 5(2) 987.56 0.053 6(2) 1266.10 0.014 7(2) 1174.39 0.353 8(2) 1587.88 0.029 9(2) 1815.97 0.294 10(2) 1702.24 0.329 11(2) 2199.11 0.190 12(2) 2276.53 0.229 13(2) 2325.56 0.212 14(2) 2536.05 0.107 15(2) 2701.62 0.751 16(2) 2737.34 2.845 17(2) 2843.69 1.963 18(2) 3219.91 1.206 19(2) 3526.99 0.045 20(2) 5790.79 0.026 21(2) 5865.74 0.028 22(2) 6607.88 0.085 23(2) 6749.19 0.077 24(2) 6986.54 0.180 2(1) 1(1) 318.97 0.004 3(1) 1(1) 350.98 0.019 3(1) 2(1) 463.26 0.000 4(1) 1(1) 554.97 0.130 4(1) 2(1) 666.42 0.002 4(1) 3(1) 717.66 0.003 5(1) 1(1) 584.62 0.145 5(1) 2(1) 693.74 0.128 5(1) 3(1) 750.23 0.000 5(1) 4(1) 951.95 0.001 6(1) 1(1) 730.46 0.000 6(1) 2(1) 836.52 0.001 6(1) 3(1) 889.45 0.062 6(1) 4(1) 1094.06 0.035 6(1) 5(1) 1129.83 0.000 7(1) 1(1) 700.14 0.184 7(1) 2(1) 805.16 0.022 7(1) 3(1) 859.13 0.002 7(1) 4(1) 1064.65 0.001 7(1) 5(1) 1089.99 0.052 7(1) 6(1) 1234.39 0.001 8(1) 1(1) 896.25 0.006 8(1) 2(1) 1007.51 0.003 8(1) 3(1) 1057.12 0.029 8(1) 4(1) 1261.10 0.020 8(1) 5(1) 1294.96 0.014 8(1) 6(1) 1435.75 0.892 8(1) 7(1) 1405.64 0.002 9(1) 1(1) 1001.90 0.021 9(1) 2(1) 1117.76 0.063 9(1) 3(1) 1163.45 0.000 9(1) 4(1) 1366.84 0.319 9(1) 5(1) 1401.55 0.416 9(1) 6(1) 1539.80 0.000 9(1) 7(1) 1510.65 0.076 9(1) 8(1) 1707.73 0.002 10(1) 1(1) 958.28 0.004 10(1) 2(1) 1062.35 0.010 10(1) 3(1) 1117.28 0.256 10(1) 4(1) 1319.19 0.199 10(1) 5(1) 1355.42 0.005 10(1) 6(1) 1494.04 0.074 10(1) 7(1) 1466.22 0.006 10(1) 8(1) 1674.69 0.121 10(1) 9(1) 1767.69 0.012 11(1) 1(1) 1195.71 0.004 11(1) 2(1) 1306.19 0.024 11(1) 3(1) 1355.86 0.027 11(1) 4(1) 1562.38 0.020 11(1) 5(1) 1594.72 0.006 11(1) 6(1) 1733.78 0.044 11(1) 7(1) 1701.36 0.010 11(1) 8(1) 1902.92 0.043 11(1) 9(1) 2008.10 0.011 11(1) 10(1) 1958.50 0.071 12(1) 1(1) 1233.99 0.036 12(1) 2(1) 1345.37 0.003 12(1) 3(1) 1396.82 0.085 12(1) 4(1) 1600.73 0.010 12(1) 5(1) 1634.29 0.003 12(1) 6(1) 1773.82 2.455 12(1) 7(1) 1739.56 0.008 12(1) 8(1) 1940.06 0.013 12(1) 9(1) 2047.36 0.004 12(1) 10(1) 1996.25 0.185 12(1) 11(1) 2233.12 0.039 13(1) 1(1) 1255.32 0.209 13(1) 2(1) 1355.59 0.044 13(1) 3(1) 1422.14 0.052 13(1) 4(1) 1625.21 0.000 13(1) 5(1) 1657.72 0.056 13(1) 6(1) 1796.87 0.004 13(1) 7(1) 1766.74 0.040 13(1) 8(1) 1964.31 0.021 13(1) 9(1) 2070.68 0.143 13(1) 10(1) 2024.22 0.003 13(1) 11(1) 2264.15 0.002 13(1) 12(1) 2299.66 0.008 14(1) 1(1) 1366.33 0.009 14(1) 2(1) 1475.23 0.001 14(1) 3(1) 1528.51 0.005 14(1) 4(1) 1731.56 0.165 14(1) 5(1) 1765.32 0.001 14(1) 6(1) 1904.24 0.092 14(1) 7(1) 1868.24 0.014 14(1) 8(1) 2072.73 0.015 14(1) 9(1) 2177.35 0.004 14(1) 10(1) 2133.95 0.036 14(1) 11(1) 2368.47 0.309 14(1) 12(1) 2406.36 0.259 14(1) 13(1) 2433.52 0.067 15(1) 1(1) 1445.68 0.633 15(1) 2(1) 1550.80 0.080 15(1) 3(1) 1609.10 0.007 15(1) 4(1) 1815.87 0.001 15(1) 5(1) 1846.71 0.049 15(1) 6(1) 1986.24 0.001 15(1) 7(1) 1956.17 0.011 15(1) 8(1) 2153.62 0.005 15(1) 9(1) 2258.62 0.019 15(1) 10(1) 2211.09 0.008 15(1) 11(1) 2453.15 0.029 15(1) 12(1) 2491.94 0.000 15(1) 13(1) 2511.37 0.063 15(1) 14(1) 2623.19 0.106 16(1) 1(1) 1468.78 0.011 16(1) 2(1) 1580.16 0.009 16(1) 3(1) 1632.05 0.028 16(1) 4(1) 1838.93 0.004 16(1) 5(1) 1866.95 0.035 16(1) 6(1) 2005.85 0.029 16(1) 7(1) 1980.36 0.007 16(1) 8(1) 2172.42 0.099 16(1) 9(1) 2279.50 0.015 16(1) 10(1) 2239.73 0.278 16(1) 11(1) 2474.96 0.311 16(1) 12(1) 2511.80 1.165 16(1) 13(1) 2533.18 0.349 16(1) 14(1) 2637.94 1.185 16(1) 15(1) 2721.86 0.458 17(1) 1(1) 1531.37 0.177 17(1) 2(1) 1641.46 0.019 17(1) 3(1) 1691.10 0.006 17(1) 4(1) 1896.40 0.004 17(1) 5(1) 1930.42 0.097 17(1) 6(1) 2068.50 0.009 17(1) 7(1) 2036.98 0.056 17(1) 8(1) 2237.33 0.026 17(1) 9(1) 2338.54 0.377 17(1) 10(1) 2297.74 0.012 17(1) 11(1) 2536.47 0.043 17(1) 12(1) 2575.89 0.006 17(1) 13(1) 2597.42 0.062 17(1) 14(1) 2706.93 0.121 17(1) 15(1) 2784.68 0.655 17(1) 16(1) 2810.15 0.308 18(1) 1(1) 1720.08 0.166 18(1) 2(1) 1832.38 0.088 18(1) 3(1) 1881.62 0.016 18(1) 4(1) 2086.10 0.001 18(1) 5(1) 2119.17 0.003 18(1) 6(1) 2259.29 0.009 18(1) 7(1) 2228.20 0.001 18(1) 8(1) 2424.19 0.047 18(1) 9(1) 2530.11 0.029 18(1) 10(1) 2470.69 0.119 18(1) 11(1) 2725.76 0.017 18(1) 12(1) 2764.43 0.029 18(1) 13(1) 2784.82 0.061 18(1) 14(1) 2896.25 0.610 18(1) 15(1) 2967.95 3.140 18(1) 16(1) 3003.51 18.635 18(1) 17(1) 3060.37 0.025 19(1) 1(1) 1866.03 0.011 19(1) 2(1) 1975.16 0.001 19(1) 3(1) 2029.38 0.018 19(1) 4(1) 2234.92 0.007 19(1) 5(1) 2266.74 0.003 19(1) 6(1) 2399.78 0.007 19(1) 7(1) 2375.76 0.004 19(1) 8(1) 2576.29 0.236 19(1) 9(1) 2677.43 0.013 19(1) 10(1) 2637.94 0.175 19(1) 11(1) 2875.23 0.114 19(1) 12(1) 2911.26 0.107 19(1) 13(1) 2936.62 0.075 19(1) 14(1) 3042.80 0.107 19(1) 15(1) 3126.96 0.009 19(1) 16(1) 3148.62 0.222 19(1) 17(1) 3208.16 0.030 19(1) 18(1) 3398.61 0.038 20(1) 1(1) 3017.35 0.018 20(1) 2(1) 3124.38 0.407 20(1) 3(1) 3180.01 0.056 20(1) 4(1) 3385.14 0.028 20(1) 5(1) 3416.00 0.021 20(1) 6(1) 3556.45 0.003 20(1) 7(1) 3525.13 0.033 20(1) 8(1) 3725.31 0.051 20(1) 9(1) 3825.85 0.045 20(1) 10(1) 3785.67 0.027 20(1) 11(1) 4027.33 0.011 20(1) 12(1) 4063.61 0.040 20(1) 13(1) 4081.04 0.164 20(1) 14(1) 4197.19 0.167 20(1) 15(1) 4271.58 0.193 20(1) 16(1) 4310.33 0.627 20(1) 17(1) 4327.69 0.774 20(1) 18(1) 4544.32 0.028 20(1) 19(1) 4695.67 0.069 21(1) 1(1) 3058.23 3.244 21(1) 2(1) 3163.38 0.493 21(1) 3(1) 3221.17 0.039 21(1) 4(1) 3426.36 0.010 21(1) 5(1) 3456.98 0.579 21(1) 6(1) 3597.65 0.001 21(1) 7(1) 3565.98 0.197 21(1) 8(1) 3767.05 0.011 21(1) 9(1) 3867.03 0.393 21(1) 10(1) 3827.20 0.002 21(1) 11(1) 4068.63 0.001 21(1) 12(1) 4104.55 0.024 21(1) 13(1) 4124.07 0.328 21(1) 14(1) 4233.52 0.089 21(1) 15(1) 4316.20 0.404 21(1) 16(1) 4339.30 0.229 21(1) 17(1) 4378.07 0.084 21(1) 18(1) 4589.50 0.012 21(1) 19(1) 4736.65 0.006 21(1) 20(1) 5768.67 0.023 22(1) 1(1) 3432.33 0.353 22(1) 2(1) 3542.45 1.592 22(1) 3(1) 3599.24 0.194 22(1) 4(1) 3803.59 0.020 22(1) 5(1) 3837.08 0.005 22(1) 6(1) 3975.26 0.098 22(1) 7(1) 3945.87 0.009 22(1) 8(1) 4146.97 0.330 22(1) 9(1) 4247.82 0.275 22(1) 10(1) 4214.14 0.749 22(1) 11(1) 4443.69 0.008 22(1) 12(1) 4482.60 0.007 22(1) 13(1) 4503.64 0.163 22(1) 14(1) 4614.43 0.009 22(1) 15(1) 4692.47 0.134 22(1) 16(1) 4718.15 0.016 22(1) 17(1) 4777.01 0.005 22(1) 18(1) 4931.95 0.500 22(1) 19(1) 5116.08 0.016 22(1) 20(1) 6265.12 0.083 22(1) 21(1) 6306.15 0.063 23(1) 1(1) 3508.79 3.278 23(1) 2(1) 3618.38 2.603 23(1) 3(1) 3675.30 0.174 23(1) 4(1) 3879.64 0.019 23(1) 5(1) 3913.03 0.037 23(1) 6(1) 4051.18 0.074 23(1) 7(1) 4021.86 0.016 23(1) 8(1) 4222.79 0.233 23(1) 9(1) 4324.33 0.313 23(1) 10(1) 4290.61 0.538 23(1) 11(1) 4520.21 0.003 23(1) 12(1) 4559.17 0.002 23(1) 13(1) 4580.28 0.215 23(1) 14(1) 4690.53 0.002 23(1) 15(1) 4770.57 0.207 23(1) 16(1) 4794.37 0.007 23(1) 17(1) 4853.19 0.000 23(1) 18(1) 5022.29 0.064 23(1) 19(1) 5191.90 0.007 23(1) 20(1) 6341.26 0.035 23(1) 21(1) 6382.05 0.066 23(1) 22(1) 6611.58 0.064 24(1) 1(1) 3666.37 0.068 24(1) 2(1) 3778.58 0.062 24(1) 3(1) 3831.50 0.082 24(1) 4(1) 4034.48 0.383 24(1) 5(1) 4063.78 0.853 24(1) 6(1) 4206.52 0.185 24(1) 7(1) 4170.80 1.203 24(1) 8(1) 4373.93 0.743 24(1) 9(1) 4481.83 0.000 24(1) 10(1) 4437.63 0.426 24(1) 11(1) 4676.03 1.928 24(1) 12(1) 4713.54 2.032 24(1) 13(1) 4739.14 0.000 24(1) 14(1) 4830.86 1.047 24(1) 15(1) 4928.79 0.000 24(1) 16(1) 4946.28 0.084 24(1) 17(1) 5010.64 0.017 24(1) 18(1) 5200.05 0.007 24(1) 19(1) 5347.17 0.065 24(1) 20(1) 6498.96 0.051 24(1) 21(1) 6540.14 0.006 24(1) 22(1) 6917.56 0.013 24(1) 23(1) 6993.54 0.002 ----------------------------- glycine IIn/ccc ----------------------------- Mode(Quanta) E(anharm) RA(anharm) 1(1) 53.44 0.147 2(1) 232.34 0.034 3(1) 304.42 0.458 4(1) 506.01 3.563 5(1) 542.76 0.309 6(1) 637.62 1.476 7(1) 785.09 2.417 8(1) 783.97 0.849 9(1) 851.10 9.036 10(1) 895.69 0.476 11(1) 1060.91 6.218 12(1) 1157.91 0.287 13(1) 1181.64 9.777 14(1) 1312.02 2.575 15(1) 1325.46 1.362 16(1) 1364.48 1.521 17(1) 1432.05 4.880 18(1) 1653.65 3.625 19(1) 1793.21 10.263 20(1) 2955.81 118.704 21(1) 2975.71 50.890 22(1) 3316.51 81.659 23(1) 3384.24 160.092 24(1) 3453.74 42.270 1(2) 85.04 0.075 2(2) 456.39 0.075 3(2) 605.08 0.125 4(2) 1011.24 0.026 5(2) 1086.01 0.057 6(2) 1258.51 0.049 7(2) 1538.07 0.080 8(2) 1523.46 1.789 9(2) 1693.14 0.105 10(2) 1793.40 0.164 11(2) 2111.04 0.083 12(2) 2309.60 0.100 13(2) 2353.98 0.513 14(2) 2603.08 0.747 15(2) 2630.83 1.718 16(2) 2677.75 0.038 17(2) 2851.38 1.527 18(2) 3197.82 4.323 19(2) 3567.11 0.117 20(2) 5805.13 0.033 21(2) 5884.75 0.016 22(2) 6376.74 0.059 23(2) 6692.92 0.054 24(2) 6820.72 0.094 2(1) 1(1) 291.14 0.031 3(1) 1(1) 356.99 0.008 3(1) 2(1) 533.07 0.039 4(1) 1(1) 562.93 0.025 4(1) 2(1) 739.26 0.002 4(1) 3(1) 809.73 0.362 5(1) 1(1) 589.69 0.048 5(1) 2(1) 777.66 0.043 5(1) 3(1) 845.47 0.098 5(1) 4(1) 1046.79 0.021 6(1) 1(1) 679.93 0.003 6(1) 2(1) 860.02 0.046 6(1) 3(1) 934.44 0.043 6(1) 4(1) 1136.32 0.031 6(1) 5(1) 1169.86 0.028 7(1) 1(1) 840.62 0.027 7(1) 2(1) 1023.34 0.041 7(1) 3(1) 1086.21 0.042 7(1) 4(1) 1287.49 0.266 7(1) 5(1) 1326.28 0.027 7(1) 6(1) 1411.96 0.029 8(1) 1(1) 844.52 0.228 8(1) 2(1) 1008.08 0.119 8(1) 3(1) 1078.34 0.030 8(1) 4(1) 1289.56 0.050 8(1) 5(1) 1312.94 0.037 8(1) 6(1) 1409.37 0.010 8(1) 7(1) 1563.97 0.014 9(1) 1(1) 922.42 0.057 9(1) 2(1) 1087.86 0.042 9(1) 3(1) 1153.30 0.072 9(1) 4(1) 1355.81 0.679 9(1) 5(1) 1396.18 0.308 9(1) 6(1) 1478.99 0.062 9(1) 7(1) 1595.43 0.033 9(1) 8(1) 1620.49 0.165 10(1) 1(1) 938.44 0.095 10(1) 2(1) 1126.63 0.341 10(1) 3(1) 1206.08 0.075 10(1) 4(1) 1408.45 0.025 10(1) 5(1) 1448.78 0.064 10(1) 6(1) 1529.72 0.041 10(1) 7(1) 1681.62 0.173 10(1) 8(1) 1690.61 0.042 10(1) 9(1) 1751.01 2.104 11(1) 1(1) 1113.21 0.024 11(1) 2(1) 1291.18 0.010 11(1) 3(1) 1364.16 0.505 11(1) 4(1) 1565.63 0.028 11(1) 5(1) 1604.12 0.004 11(1) 6(1) 1688.75 0.027 11(1) 7(1) 1846.15 0.067 11(1) 8(1) 1847.33 0.004 11(1) 9(1) 1911.76 0.045 11(1) 10(1) 1962.23 0.014 12(1) 1(1) 1209.86 0.018 12(1) 2(1) 1396.11 0.876 12(1) 3(1) 1462.76 0.020 12(1) 4(1) 1661.77 0.015 12(1) 5(1) 1699.38 0.199 12(1) 6(1) 1785.46 0.322 12(1) 7(1) 1937.51 0.009 12(1) 8(1) 1943.39 0.011 12(1) 9(1) 2008.23 0.048 12(1) 10(1) 2057.61 0.167 12(1) 11(1) 2214.10 0.005 13(1) 1(1) 1234.20 0.062 13(1) 2(1) 1414.00 0.011 13(1) 3(1) 1485.73 0.028 13(1) 4(1) 1684.80 0.006 13(1) 5(1) 1720.92 0.007 13(1) 6(1) 1812.05 1.687 13(1) 7(1) 1959.45 0.192 13(1) 8(1) 1955.59 0.009 13(1) 9(1) 2026.38 0.013 13(1) 10(1) 2081.09 0.020 13(1) 11(1) 2241.58 0.017 13(1) 12(1) 2334.79 0.020 14(1) 1(1) 1379.69 0.127 14(1) 2(1) 1547.09 0.030 14(1) 3(1) 1613.31 0.014 14(1) 4(1) 1814.44 0.021 14(1) 5(1) 1852.95 0.032 14(1) 6(1) 1939.40 0.017 14(1) 7(1) 2092.92 0.027 14(1) 8(1) 2090.37 0.005 14(1) 9(1) 2155.84 0.037 14(1) 10(1) 2216.92 0.032 14(1) 11(1) 2363.73 0.027 14(1) 12(1) 2460.08 0.193 14(1) 13(1) 2490.00 0.031 15(1) 1(1) 1363.68 0.062 15(1) 2(1) 1551.57 0.017 15(1) 3(1) 1630.71 0.004 15(1) 4(1) 1832.07 0.018 15(1) 5(1) 1867.24 0.036 15(1) 6(1) 1953.66 0.014 15(1) 7(1) 2108.19 0.044 15(1) 8(1) 2115.57 0.002 15(1) 9(1) 2178.02 0.022 15(1) 10(1) 2219.79 0.040 15(1) 11(1) 2382.02 0.067 15(1) 12(1) 2473.88 0.284 15(1) 13(1) 2506.00 0.064 15(1) 14(1) 2633.95 0.438 16(1) 1(1) 1404.72 0.015 16(1) 2(1) 1576.31 0.038 16(1) 3(1) 1653.51 0.046 16(1) 4(1) 1860.48 0.013 16(1) 5(1) 1890.39 0.001 16(1) 6(1) 1978.80 0.026 16(1) 7(1) 2133.68 0.057 16(1) 8(1) 2110.42 0.014 16(1) 9(1) 2198.56 0.009 16(1) 10(1) 2253.25 0.006 16(1) 11(1) 2414.02 0.014 16(1) 12(1) 2505.32 0.005 16(1) 13(1) 2518.65 0.407 16(1) 14(1) 2659.96 0.007 16(1) 15(1) 2677.83 0.035 17(1) 1(1) 1492.14 0.274 17(1) 2(1) 1671.25 0.009 17(1) 3(1) 1742.32 0.010 17(1) 4(1) 1944.98 0.009 17(1) 5(1) 1980.19 0.127 17(1) 6(1) 2068.04 0.010 17(1) 7(1) 2223.12 0.011 17(1) 8(1) 2222.99 0.014 17(1) 9(1) 2289.46 0.063 17(1) 10(1) 2333.97 0.313 17(1) 11(1) 2498.24 0.024 17(1) 12(1) 2593.26 0.039 17(1) 13(1) 2619.62 0.034 17(1) 14(1) 2745.88 0.339 17(1) 15(1) 2760.49 0.376 17(1) 16(1) 2789.99 0.049 18(1) 1(1) 1664.17 0.239 18(1) 2(1) 1843.17 0.143 18(1) 3(1) 1913.97 0.007 18(1) 4(1) 2115.90 0.002 18(1) 5(1) 2153.07 0.005 18(1) 6(1) 2242.93 0.016 18(1) 7(1) 2386.84 0.103 18(1) 8(1) 2391.95 0.030 18(1) 9(1) 2451.35 0.056 18(1) 10(1) 2504.27 0.094 18(1) 11(1) 2668.52 0.008 18(1) 12(1) 2761.02 0.188 18(1) 13(1) 2790.84 0.004 18(1) 14(1) 2914.71 0.331 18(1) 15(1) 2931.88 1.122 18(1) 16(1) 2961.62 4.963 18(1) 17(1) 3049.75 1.058 19(1) 1(1) 1847.09 0.018 19(1) 2(1) 2025.84 0.008 19(1) 3(1) 2095.61 0.010 19(1) 4(1) 2295.63 0.026 19(1) 5(1) 2333.42 0.009 19(1) 6(1) 2415.71 0.042 19(1) 7(1) 2578.25 0.104 19(1) 8(1) 2581.17 0.007 19(1) 9(1) 2647.39 0.043 19(1) 10(1) 2693.88 0.012 19(1) 11(1) 2852.96 0.057 19(1) 12(1) 2948.22 0.036 19(1) 13(1) 2963.68 0.058 19(1) 14(1) 3101.82 0.888 19(1) 15(1) 3117.52 0.774 19(1) 16(1) 3139.53 0.053 19(1) 17(1) 3231.61 0.012 19(1) 18(1) 3403.20 0.045 20(1) 1(1) 2986.06 1.032 20(1) 2(1) 3164.25 0.069 20(1) 3(1) 3235.34 0.055 20(1) 4(1) 3438.65 0.030 20(1) 5(1) 3473.50 2.038 20(1) 6(1) 3562.14 0.010 20(1) 7(1) 3717.46 0.032 20(1) 8(1) 3711.95 0.006 20(1) 9(1) 3781.89 0.058 20(1) 10(1) 3832.77 0.054 20(1) 11(1) 3993.83 0.035 20(1) 12(1) 4083.24 0.209 20(1) 13(1) 4113.15 0.058 20(1) 14(1) 4237.27 0.346 20(1) 15(1) 4265.65 0.426 20(1) 16(1) 4282.22 0.015 20(1) 17(1) 4340.81 0.693 20(1) 18(1) 4542.03 0.022 20(1) 19(1) 4724.99 0.094 21(1) 1(1) 3027.12 3.764 21(1) 2(1) 3205.88 0.093 21(1) 3(1) 3278.62 0.042 21(1) 4(1) 3482.24 0.030 21(1) 5(1) 3516.92 0.737 21(1) 6(1) 3605.84 0.012 21(1) 7(1) 3761.06 0.019 21(1) 8(1) 3755.08 0.011 21(1) 9(1) 3825.41 0.102 21(1) 10(1) 3876.35 0.402 21(1) 11(1) 4038.07 0.014 21(1) 12(1) 4127.94 0.332 21(1) 13(1) 4156.68 0.005 21(1) 14(1) 4278.49 0.287 21(1) 15(1) 4296.92 0.366 21(1) 16(1) 4325.70 0.003 21(1) 17(1) 4393.42 0.069 21(1) 18(1) 4585.54 0.007 21(1) 19(1) 4768.90 0.044 21(1) 20(1) 5788.80 0.027 22(1) 1(1) 3367.51 2.312 22(1) 2(1) 3561.04 0.098 22(1) 3(1) 3621.70 4.114 22(1) 4(1) 3820.87 0.168 22(1) 5(1) 3860.49 0.032 22(1) 6(1) 3949.77 0.633 22(1) 7(1) 4104.63 0.164 22(1) 8(1) 4150.78 0.362 22(1) 9(1) 4180.66 0.067 22(1) 10(1) 4214.17 0.011 22(1) 11(1) 4371.79 0.026 22(1) 12(1) 4468.36 0.006 22(1) 13(1) 4486.69 0.835 22(1) 14(1) 4626.20 0.012 22(1) 15(1) 4633.35 0.003 22(1) 16(1) 4677.36 1.361 22(1) 17(1) 4755.61 0.003 22(1) 18(1) 4924.65 0.027 22(1) 19(1) 5104.01 0.022 22(1) 20(1) 6254.41 0.012 22(1) 21(1) 6298.39 0.001 23(1) 1(1) 3435.97 10.492 23(1) 2(1) 3612.16 1.327 23(1) 3(1) 3687.86 0.134 23(1) 4(1) 3889.84 0.012 23(1) 5(1) 3927.31 0.007 23(1) 6(1) 4014.22 0.072 23(1) 7(1) 4172.73 0.703 23(1) 8(1) 4165.71 0.030 23(1) 9(1) 4238.36 0.344 23(1) 10(1) 4290.25 0.161 23(1) 11(1) 4442.52 0.032 23(1) 12(1) 4537.88 0.183 23(1) 13(1) 4566.00 0.116 23(1) 14(1) 4687.57 0.091 23(1) 15(1) 4709.55 0.064 23(1) 16(1) 4735.41 0.019 23(1) 17(1) 4823.36 0.016 23(1) 18(1) 4992.75 0.967 23(1) 19(1) 5177.50 0.004 23(1) 20(1) 6316.51 0.072 23(1) 21(1) 6359.82 0.065 23(1) 22(1) 6696.73 0.046 24(1) 1(1) 3508.16 6.176 24(1) 2(1) 3679.75 4.374 24(1) 3(1) 3757.49 0.071 24(1) 4(1) 3959.51 0.003 24(1) 5(1) 3996.88 0.015 24(1) 6(1) 4083.62 0.062 24(1) 7(1) 4241.56 0.422 24(1) 8(1) 4234.63 0.163 24(1) 9(1) 4308.32 0.227 24(1) 10(1) 4359.71 0.375 24(1) 11(1) 4512.47 0.011 24(1) 12(1) 4608.13 0.651 24(1) 13(1) 4635.96 0.013 24(1) 14(1) 4758.33 0.135 24(1) 15(1) 4779.15 0.056 24(1) 16(1) 4804.99 0.002 24(1) 17(1) 4892.72 0.004 24(1) 18(1) 5042.68 0.074 24(1) 19(1) 5247.04 0.000 24(1) 20(1) 6386.01 0.035 24(1) 21(1) 6429.16 0.074 24(1) 22(1) 6770.96 0.010 24(1) 23(1) 6695.45 0.064 ----------------------------- glycine IIIp/tct ----------------------------- Mode(Quanta) E(anharm) RA(anharm) 2(1) 245.72 3.334 3(1) 269.36 0.540 4(1) 499.22 5.043 5(1) 508.55 0.945 6(1) 596.45 2.315 7(1) 646.07 0.890 8(1) 778.98 6.804 9(1) 832.04 4.797 10(1) 902.01 0.112 11(1) 1135.02 9.499 12(1) 1147.41 1.093 13(1) 1171.52 0.535 14(1) 1336.41 3.590 15(1) 1343.45 3.074 16(1) 1351.08 4.212 17(1) 1431.58 24.183 18(1) 1674.06 19.944 19(1) 1770.19 14.082 20(1) 2952.59 167.422 21(1) 2966.97 49.443 22(1) 3390.90 162.974 23(1) 3434.16 32.390 24(1) 3575.99 128.179 2(2) 493.40 0.006 3(2) 539.64 0.043 4(2) 997.63 0.019 5(2) 1018.54 0.038 6(2) 1193.74 0.077 7(2) 1256.16 0.322 8(2) 1548.83 0.253 9(2) 1616.96 0.387 10(2) 1806.33 0.562 11(2) 2256.85 0.132 12(2) 2282.91 0.193 13(2) 2340.57 0.204 14(2) 2619.58 0.189 15(2) 2653.69 2.589 16(2) 2696.80 0.695 17(2) 2842.14 1.890 18(2) 3234.65 1.162 19(2) 3520.00 0.108 20(2) 5828.85 0.036 21(2) 5870.56 0.022 22(2) 6656.33 0.084 23(2) 6780.63 0.061 24(2) 6990.76 0.071 3(1) 1(1) 348.49 0.106 3(1) 2(1) 521.78 0.002 4(1) 1(1) 574.58 0.002 4(1) 2(1) 746.70 0.001 4(1) 3(1) 768.26 0.053 5(1) 1(1) 581.33 1.718 5(1) 2(1) 751.86 0.088 5(1) 3(1) 777.78 0.001 5(1) 4(1) 1007.73 0.002 6(1) 1(1) 679.20 0.012 6(1) 2(1) 843.05 0.001 6(1) 3(1) 866.16 0.101 6(1) 4(1) 1095.44 0.056 6(1) 5(1) 1105.86 0.003 7(1) 1(1) 718.85 2.137 7(1) 2(1) 891.75 0.014 7(1) 3(1) 915.83 0.002 7(1) 4(1) 1145.45 0.001 7(1) 5(1) 1152.41 0.435 7(1) 6(1) 1244.01 0.002 8(1) 1(1) 853.63 0.100 8(1) 2(1) 1028.66 0.002 8(1) 3(1) 1047.46 0.004 8(1) 4(1) 1274.37 0.326 8(1) 5(1) 1286.19 0.003 8(1) 6(1) 1375.12 0.059 8(1) 7(1) 1422.88 0.001 9(1) 1(1) 906.28 0.585 9(1) 2(1) 1079.42 0.012 9(1) 3(1) 1097.96 0.038 9(1) 4(1) 1324.73 0.256 9(1) 5(1) 1339.11 0.107 9(1) 6(1) 1426.85 0.070 9(1) 7(1) 1477.18 0.004 9(1) 8(1) 1564.88 0.054 10(1) 1(1) 974.89 5.359 10(1) 2(1) 1157.58 0.005 10(1) 3(1) 1171.05 0.001 10(1) 4(1) 1401.49 0.064 10(1) 5(1) 1410.81 0.103 10(1) 6(1) 1498.23 0.000 10(1) 7(1) 1548.31 0.019 10(1) 8(1) 1679.31 0.001 10(1) 9(1) 1732.27 0.010 11(1) 1(1) 1235.02 0.522 11(1) 2(1) 1379.10 0.750 11(1) 3(1) 1402.21 0.009 11(1) 4(1) 1631.42 0.046 11(1) 5(1) 1642.68 0.002 11(1) 6(1) 1729.28 0.047 11(1) 7(1) 1779.63 0.002 11(1) 8(1) 1909.07 0.029 11(1) 9(1) 1955.59 0.174 11(1) 10(1) 2033.84 0.013 12(1) 1(1) 1230.33 0.370 12(1) 2(1) 1395.51 0.314 12(1) 3(1) 1416.59 0.063 12(1) 4(1) 1644.98 0.055 12(1) 5(1) 1654.66 0.018 12(1) 6(1) 1740.00 0.286 12(1) 7(1) 1784.20 0.013 12(1) 8(1) 1920.95 0.003 12(1) 9(1) 1976.36 0.018 12(1) 10(1) 2047.42 0.006 12(1) 11(1) 2280.99 0.003 13(1) 1(1) 1244.34 5.830 13(1) 2(1) 1421.47 0.207 13(1) 3(1) 1442.36 0.030 13(1) 4(1) 1670.67 0.001 13(1) 5(1) 1680.22 0.051 13(1) 6(1) 1767.91 0.003 13(1) 7(1) 1817.25 0.018 13(1) 8(1) 1948.48 0.013 13(1) 9(1) 2000.62 0.006 13(1) 10(1) 2073.20 0.128 13(1) 11(1) 2301.06 0.001 13(1) 12(1) 2317.01 0.020 14(1) 1(1) 1390.53 0.177 14(1) 2(1) 1561.07 0.000 14(1) 3(1) 1584.30 0.002 14(1) 4(1) 1814.88 0.065 14(1) 5(1) 1821.37 0.011 14(1) 6(1) 1908.70 0.128 14(1) 7(1) 1953.81 0.012 14(1) 8(1) 2093.17 0.036 14(1) 9(1) 2143.40 0.028 14(1) 10(1) 2214.11 0.015 14(1) 11(1) 2448.54 0.022 14(1) 12(1) 2447.52 1.385 14(1) 13(1) 2485.76 0.007 15(1) 1(1) 1407.60 0.287 15(1) 2(1) 1578.21 0.011 15(1) 3(1) 1604.41 0.009 15(1) 4(1) 1833.26 0.022 15(1) 5(1) 1843.49 0.019 15(1) 6(1) 1929.84 0.003 15(1) 7(1) 1983.92 0.002 15(1) 8(1) 2111.52 0.024 15(1) 9(1) 2164.31 0.134 15(1) 10(1) 2236.47 0.016 15(1) 11(1) 2464.29 0.146 15(1) 12(1) 2480.29 0.241 15(1) 13(1) 2495.37 0.333 15(1) 14(1) 2648.74 0.106 16(1) 1(1) 1427.28 9.813 16(1) 2(1) 1591.02 0.080 16(1) 3(1) 1620.04 0.006 16(1) 4(1) 1849.90 0.001 16(1) 5(1) 1858.87 0.053 16(1) 6(1) 1947.38 0.001 16(1) 7(1) 1997.02 0.011 16(1) 8(1) 2127.69 0.003 16(1) 9(1) 2177.59 0.007 16(1) 10(1) 2250.02 0.012 16(1) 11(1) 2479.92 0.022 16(1) 12(1) 2495.36 0.002 16(1) 13(1) 2516.65 0.047 16(1) 14(1) 2666.17 0.008 16(1) 15(1) 2676.20 0.527 17(1) 1(1) 1504.47 2.228 17(1) 2(1) 1680.81 0.009 17(1) 3(1) 1700.54 0.018 17(1) 4(1) 1930.83 0.010 17(1) 5(1) 1940.84 0.119 17(1) 6(1) 2027.67 0.008 17(1) 7(1) 2076.46 0.042 17(1) 8(1) 2209.58 0.012 17(1) 9(1) 2262.40 0.014 17(1) 10(1) 2329.71 0.330 17(1) 11(1) 2563.79 0.038 17(1) 12(1) 2578.00 0.045 17(1) 13(1) 2601.58 0.090 17(1) 14(1) 2745.86 0.127 17(1) 15(1) 2765.24 0.243 17(1) 16(1) 2778.70 0.421 18(1) 1(1) 1704.94 2.654 18(1) 2(1) 1881.86 0.103 18(1) 3(1) 1901.56 0.015 18(1) 4(1) 2131.31 0.001 18(1) 5(1) 2140.91 0.004 18(1) 6(1) 2229.42 0.011 18(1) 7(1) 2278.25 0.001 18(1) 8(1) 2417.07 0.052 18(1) 9(1) 2457.01 0.132 18(1) 10(1) 2532.45 0.025 18(1) 11(1) 2762.44 0.037 18(1) 12(1) 2779.21 0.006 18(1) 13(1) 2799.02 0.067 18(1) 14(1) 2947.44 0.099 18(1) 15(1) 2973.62 0.105 18(1) 16(1) 2973.41 2.355 18(1) 17(1) 3063.66 0.014 19(1) 1(1) 1847.75 0.641 19(1) 2(1) 2016.40 0.002 19(1) 3(1) 2038.87 0.019 19(1) 4(1) 2265.90 0.042 19(1) 5(1) 2277.53 0.001 19(1) 6(1) 2364.40 0.037 19(1) 7(1) 2415.21 0.006 19(1) 8(1) 2549.76 0.084 19(1) 9(1) 2603.73 0.078 19(1) 10(1) 2668.87 0.013 19(1) 11(1) 2902.91 0.070 19(1) 12(1) 2914.64 0.399 19(1) 13(1) 2940.36 0.088 19(1) 14(1) 3082.37 0.132 19(1) 15(1) 3103.48 2.344 19(1) 16(1) 3120.82 0.238 19(1) 17(1) 3201.09 0.035 19(1) 18(1) 3401.93 0.009 20(1) 1(1) 3046.88 0.331 20(1) 2(1) 3186.68 0.261 20(1) 3(1) 3212.13 0.056 20(1) 4(1) 3442.42 0.014 20(1) 5(1) 3448.27 0.041 20(1) 6(1) 3538.96 0.010 20(1) 7(1) 3587.40 0.015 20(1) 8(1) 3721.12 0.044 20(1) 9(1) 3773.46 0.035 20(1) 10(1) 3838.94 0.042 20(1) 11(1) 4077.06 0.019 20(1) 12(1) 4089.68 0.071 20(1) 13(1) 4107.82 0.133 20(1) 14(1) 4257.02 0.042 20(1) 15(1) 4285.50 0.571 20(1) 16(1) 4287.41 0.205 20(1) 17(1) 4343.98 0.727 20(1) 18(1) 4573.50 0.029 20(1) 19(1) 4711.91 0.127 21(1) 1(1) 3039.75 35.648 21(1) 2(1) 3209.50 0.322 21(1) 3(1) 3236.58 0.034 21(1) 4(1) 3467.03 0.020 21(1) 5(1) 3473.94 0.674 21(1) 6(1) 3563.54 0.003 21(1) 7(1) 3611.99 0.107 21(1) 8(1) 3746.06 0.010 21(1) 9(1) 3798.29 0.007 21(1) 10(1) 3864.72 0.373 21(1) 11(1) 4102.21 0.011 21(1) 12(1) 4114.14 0.015 21(1) 13(1) 4134.19 0.268 21(1) 14(1) 4281.11 0.001 21(1) 15(1) 4294.55 0.288 21(1) 16(1) 4314.65 0.401 21(1) 17(1) 4373.92 0.081 21(1) 18(1) 4599.09 0.013 21(1) 19(1) 4737.20 0.044 21(1) 20(1) 5791.37 0.020 22(1) 1(1) 3471.62 2.095 22(1) 2(1) 3602.58 1.501 22(1) 3(1) 3636.35 0.152 22(1) 4(1) 3865.63 0.022 22(1) 5(1) 3875.78 0.004 22(1) 6(1) 3962.78 0.120 22(1) 7(1) 4012.81 0.014 22(1) 8(1) 4148.39 0.427 22(1) 9(1) 4207.25 0.759 22(1) 10(1) 4266.74 0.282 22(1) 11(1) 4497.52 0.016 22(1) 12(1) 4514.40 0.004 22(1) 13(1) 4534.98 0.201 22(1) 14(1) 4682.13 0.004 22(1) 15(1) 4700.51 0.011 22(1) 16(1) 4714.11 0.113 22(1) 17(1) 4797.63 0.005 22(1) 18(1) 4962.93 0.500 22(1) 19(1) 5136.89 0.001 22(1) 20(1) 6308.62 0.091 22(1) 21(1) 6332.99 0.067 23(1) 1(1) 3506.89 29.537 23(1) 2(1) 3677.89 2.567 23(1) 3(1) 3703.95 0.140 23(1) 4(1) 3933.15 0.019 23(1) 5(1) 3943.41 0.043 23(1) 6(1) 4030.16 0.087 23(1) 7(1) 4080.19 0.018 23(1) 8(1) 4215.62 0.284 23(1) 9(1) 4275.10 0.555 23(1) 10(1) 4334.92 0.322 23(1) 11(1) 4565.85 0.005 23(1) 12(1) 4581.86 0.002 23(1) 13(1) 4603.47 0.279 23(1) 14(1) 4749.52 0.002 23(1) 15(1) 4768.12 0.008 23(1) 16(1) 4783.83 0.166 23(1) 17(1) 4865.31 0.001 23(1) 18(1) 5042.66 0.072 23(1) 19(1) 5204.54 0.000 23(1) 20(1) 6376.27 0.035 23(1) 21(1) 6400.39 0.072 23(1) 22(1) 6651.83 0.072 24(1) 1(1) 3649.02 0.050 24(1) 2(1) 3822.38 0.050 24(1) 3(1) 3844.66 0.040 24(1) 4(1) 4074.61 0.002 24(1) 5(1) 4081.81 0.561 24(1) 6(1) 4169.38 0.572 24(1) 7(1) 4216.69 1.053 24(1) 8(1) 4352.98 0.174 24(1) 9(1) 4407.76 0.009 24(1) 10(1) 4477.80 0.000 24(1) 11(1) 4708.50 0.106 24(1) 12(1) 4716.87 2.031 24(1) 13(1) 4747.35 0.000 24(1) 14(1) 4875.43 0.238 24(1) 15(1) 4910.04 0.021 24(1) 16(1) 4927.02 0.000 24(1) 17(1) 5007.53 0.014 24(1) 18(1) 5207.87 0.000 24(1) 19(1) 5344.57 0.076 24(1) 20(1) 6518.79 0.011 24(1) 21(1) 6543.34 0.004 24(1) 22(1) 6942.63 0.004 24(1) 23(1) 7010.15 0.001 ----------------------------- glycine IVn/gtt ----------------------------- Mode(Quanta) E(anharm) RA(anharm) 1(1) 88.45 0.235 2(1) 156.03 0.249 3(1) 277.78 0.235 4(1) 466.54 1.655 5(1) 502.33 1.744 6(1) 617.12 1.611 7(1) 619.64 2.022 8(1) 782.02 1.144 9(1) 812.44 11.583 10(1) 997.37 0.823 11(1) 1097.78 2.241 12(1) 1122.30 0.856 13(1) 1196.80 3.634 14(1) 1230.65 2.056 15(1) 1308.26 2.702 16(1) 1412.85 0.182 17(1) 1455.14 8.278 18(1) 1617.92 1.658 19(1) 1778.86 10.470 20(1) 2866.39 137.329 21(1) 2956.03 82.866 22(1) 3360.67 120.099 23(1) 3440.77 51.881 24(1) 3579.39 128.591 1(2) 178.31 0.045 2(2) 314.90 0.018 3(2) 546.26 0.020 4(2) 931.97 0.005 5(2) 1002.46 0.012 6(2) 1222.01 0.029 7(2) 1217.15 0.188 8(2) 1493.13 0.276 9(2) 1621.56 0.091 10(2) 1985.05 0.226 11(2) 2177.72 0.082 12(2) 2237.92 0.065 13(2) 2377.75 0.099 14(2) 2450.84 0.619 15(2) 2587.63 0.028 16(2) 2810.37 2.294 17(2) 2904.87 2.299 18(2) 3166.35 1.881 19(2) 3537.59 0.070 20(2) 5588.24 0.192 21(2) 5735.47 0.128 22(2) 6636.01 0.066 23(2) 6787.69 0.077 24(2) 6995.62 0.071 2(1) 1(1) 236.96 0.012 3(1) 1(1) 361.55 0.021 3(1) 2(1) 423.76 0.014 4(1) 1(1) 554.86 0.054 4(1) 2(1) 636.41 0.062 4(1) 3(1) 739.91 0.001 5(1) 1(1) 586.92 0.044 5(1) 2(1) 663.91 0.013 5(1) 3(1) 774.55 0.058 5(1) 4(1) 969.69 0.032 6(1) 1(1) 702.24 0.010 6(1) 2(1) 777.56 0.282 6(1) 3(1) 885.18 0.003 6(1) 4(1) 1078.40 0.103 6(1) 5(1) 1111.70 0.025 7(1) 1(1) 710.61 0.191 7(1) 2(1) 777.75 1.044 7(1) 3(1) 892.28 0.005 7(1) 4(1) 1088.12 0.011 7(1) 5(1) 1113.38 0.198 7(1) 6(1) 1222.56 0.482 8(1) 1(1) 872.47 0.052 8(1) 2(1) 952.77 0.066 8(1) 3(1) 1056.04 0.691 8(1) 4(1) 1248.54 0.052 8(1) 5(1) 1284.69 0.042 8(1) 6(1) 1393.42 0.021 8(1) 7(1) 1401.00 1.925 9(1) 1(1) 902.53 0.010 9(1) 2(1) 974.37 0.013 9(1) 3(1) 1083.02 0.016 9(1) 4(1) 1276.75 0.017 9(1) 5(1) 1313.68 0.008 9(1) 6(1) 1431.95 0.009 9(1) 7(1) 1430.89 0.063 9(1) 8(1) 1593.54 0.307 10(1) 1(1) 1078.53 0.082 10(1) 2(1) 1148.25 0.320 10(1) 3(1) 1266.70 0.108 10(1) 4(1) 1463.71 0.014 10(1) 5(1) 1495.57 0.352 10(1) 6(1) 1606.06 0.157 10(1) 7(1) 1612.01 0.031 10(1) 8(1) 1764.34 0.027 10(1) 9(1) 1804.72 0.032 11(1) 1(1) 1179.81 0.044 11(1) 2(1) 1262.62 0.087 11(1) 3(1) 1364.28 0.020 11(1) 4(1) 1557.94 0.011 11(1) 5(1) 1594.50 0.782 11(1) 6(1) 1704.21 0.008 11(1) 7(1) 1713.09 0.016 11(1) 8(1) 1871.71 0.153 11(1) 9(1) 1904.50 0.021 11(1) 10(1) 2083.85 0.057 12(1) 1(1) 1211.97 0.528 12(1) 2(1) 1288.08 0.100 12(1) 3(1) 1393.54 0.045 12(1) 4(1) 1587.06 0.038 12(1) 5(1) 1624.04 0.006 12(1) 6(1) 1731.25 0.173 12(1) 7(1) 1737.26 0.015 12(1) 8(1) 1900.33 0.020 12(1) 9(1) 1932.06 0.023 12(1) 10(1) 2113.59 0.005 12(1) 11(1) 2212.14 0.023 13(1) 1(1) 1281.81 0.053 13(1) 2(1) 1359.67 0.060 13(1) 3(1) 1465.23 0.111 13(1) 4(1) 1657.04 0.005 13(1) 5(1) 1694.39 0.030 13(1) 6(1) 1800.00 0.038 13(1) 7(1) 1805.09 0.019 13(1) 8(1) 1967.71 0.032 13(1) 9(1) 2001.57 0.009 13(1) 10(1) 2184.38 0.045 13(1) 11(1) 2278.40 0.041 13(1) 12(1) 2304.21 0.132 14(1) 1(1) 1319.09 0.065 14(1) 2(1) 1390.53 0.271 14(1) 3(1) 1502.96 0.031 14(1) 4(1) 1698.23 0.015 14(1) 5(1) 1731.24 0.378 14(1) 6(1) 1842.50 0.006 14(1) 7(1) 1846.55 0.034 14(1) 8(1) 2001.93 0.119 14(1) 9(1) 2042.59 0.015 14(1) 10(1) 2223.64 0.147 14(1) 11(1) 2319.58 0.018 14(1) 12(1) 2354.51 0.039 14(1) 13(1) 2420.85 0.121 15(1) 1(1) 1386.78 0.003 15(1) 2(1) 1460.35 0.011 15(1) 3(1) 1570.69 0.014 15(1) 4(1) 1762.41 1.309 15(1) 5(1) 1799.89 0.147 15(1) 6(1) 1913.73 0.116 15(1) 7(1) 1917.83 0.024 15(1) 8(1) 2077.65 0.005 15(1) 9(1) 2107.25 0.013 15(1) 10(1) 2292.36 0.006 15(1) 11(1) 2388.75 0.027 15(1) 12(1) 2410.71 0.449 15(1) 13(1) 2484.55 0.170 15(1) 14(1) 2525.94 0.131 16(1) 1(1) 1508.77 0.007 16(1) 2(1) 1581.80 0.041 16(1) 3(1) 1694.08 0.012 16(1) 4(1) 1886.00 0.008 16(1) 5(1) 1921.44 0.023 16(1) 6(1) 2030.65 0.018 16(1) 7(1) 2039.73 0.015 16(1) 8(1) 2199.04 0.056 16(1) 9(1) 2227.90 0.201 16(1) 10(1) 2413.45 0.071 16(1) 11(1) 2509.97 0.095 16(1) 12(1) 2539.48 0.584 16(1) 13(1) 2606.86 0.508 16(1) 14(1) 2642.99 1.457 16(1) 15(1) 2711.49 1.288 17(1) 1(1) 1547.18 0.240 17(1) 2(1) 1619.59 0.008 17(1) 3(1) 1730.71 0.003 17(1) 4(1) 1924.46 0.027 17(1) 5(1) 1957.50 0.079 17(1) 6(1) 2069.81 0.018 17(1) 7(1) 2076.47 0.066 17(1) 8(1) 2240.89 0.111 17(1) 9(1) 2270.39 0.014 17(1) 10(1) 2441.58 0.992 17(1) 11(1) 2549.03 0.043 17(1) 12(1) 2579.42 0.058 17(1) 13(1) 2647.41 0.088 17(1) 14(1) 2683.45 0.715 17(1) 15(1) 2755.63 0.038 17(1) 16(1) 2876.44 1.004 18(1) 1(1) 1682.71 0.035 18(1) 2(1) 1770.45 0.529 18(1) 3(1) 1866.69 0.014 18(1) 4(1) 2059.88 0.006 18(1) 5(1) 2096.97 0.003 18(1) 6(1) 2204.46 0.008 18(1) 7(1) 2212.61 0.001 18(1) 8(1) 2358.60 0.158 18(1) 9(1) 2399.63 0.022 18(1) 10(1) 2583.77 0.019 18(1) 11(1) 2684.60 0.032 18(1) 12(1) 2713.78 0.049 18(1) 13(1) 2779.74 0.071 18(1) 14(1) 2821.17 0.139 18(1) 15(1) 2889.69 0.737 18(1) 16(1) 3012.77 10.407 18(1) 17(1) 3050.75 1.237 19(1) 1(1) 1866.60 0.011 19(1) 2(1) 1943.08 0.010 19(1) 3(1) 2051.27 0.009 19(1) 4(1) 2245.73 0.025 19(1) 5(1) 2279.57 0.004 19(1) 6(1) 2386.54 0.016 19(1) 7(1) 2395.80 0.010 19(1) 8(1) 2561.47 0.013 19(1) 9(1) 2590.38 0.361 19(1) 10(1) 2770.58 0.049 19(1) 11(1) 2871.39 0.042 19(1) 12(1) 2899.54 0.453 19(1) 13(1) 2968.26 0.325 19(1) 14(1) 3008.18 2.117 19(1) 15(1) 3074.42 0.044 19(1) 16(1) 3198.31 0.232 19(1) 17(1) 3236.00 0.034 19(1) 18(1) 3369.01 2.703 20(1) 1(1) 2956.87 11.773 20(1) 2(1) 3046.09 0.701 20(1) 3(1) 3135.99 0.023 20(1) 4(1) 3325.59 0.092 20(1) 5(1) 3365.01 1.183 20(1) 6(1) 3472.27 0.109 20(1) 7(1) 3483.87 0.173 20(1) 8(1) 3637.85 0.333 20(1) 9(1) 3673.33 0.036 20(1) 10(1) 3848.92 0.193 20(1) 11(1) 3953.27 0.123 20(1) 12(1) 3979.84 0.024 20(1) 13(1) 4047.58 0.052 20(1) 14(1) 4092.29 0.920 20(1) 15(1) 4159.49 0.074 20(1) 16(1) 4281.87 0.541 20(1) 17(1) 4295.78 0.603 20(1) 18(1) 4453.48 0.012 20(1) 19(1) 4639.66 0.086 21(1) 1(1) 3013.72 2.706 21(1) 2(1) 3086.03 0.369 21(1) 3(1) 3204.76 0.065 21(1) 4(1) 3400.92 0.101 21(1) 5(1) 3430.99 0.516 21(1) 6(1) 3544.16 0.011 21(1) 7(1) 3546.04 0.106 21(1) 8(1) 3707.80 0.039 21(1) 9(1) 3744.98 0.004 21(1) 10(1) 3920.98 0.298 21(1) 11(1) 4027.61 0.026 21(1) 12(1) 4052.20 0.117 21(1) 13(1) 4122.37 0.352 21(1) 14(1) 4154.03 0.311 21(1) 15(1) 4228.87 0.058 21(1) 16(1) 4356.33 0.462 21(1) 17(1) 4363.51 0.387 21(1) 18(1) 4522.29 0.018 21(1) 19(1) 4708.32 0.024 21(1) 20(1) 5798.62 0.162 22(1) 1(1) 3449.47 0.252 22(1) 2(1) 3523.58 1.750 22(1) 3(1) 3633.93 0.172 22(1) 4(1) 3826.93 0.040 22(1) 5(1) 3863.24 0.006 22(1) 6(1) 3972.63 0.060 22(1) 7(1) 3980.71 0.013 22(1) 8(1) 4154.53 1.097 22(1) 9(1) 4173.19 0.112 22(1) 10(1) 4355.64 0.067 22(1) 11(1) 4451.94 0.054 22(1) 12(1) 4482.44 0.132 22(1) 13(1) 4548.53 0.226 22(1) 14(1) 4589.71 0.097 22(1) 15(1) 4657.78 0.040 22(1) 16(1) 4779.57 0.043 22(1) 17(1) 4817.58 0.004 22(1) 18(1) 4945.06 0.582 22(1) 19(1) 5140.19 0.013 22(1) 20(1) 6224.04 0.069 22(1) 21(1) 6292.55 0.077 23(1) 1(1) 3529.81 0.636 23(1) 2(1) 3601.25 5.226 23(1) 3(1) 3714.14 0.199 23(1) 4(1) 3907.22 0.039 23(1) 5(1) 3944.26 0.005 23(1) 6(1) 4053.20 0.101 23(1) 7(1) 4061.92 0.013 23(1) 8(1) 4236.39 0.722 23(1) 9(1) 4253.47 0.195 23(1) 10(1) 4436.88 0.038 23(1) 11(1) 4531.99 0.072 23(1) 12(1) 4563.05 0.096 23(1) 13(1) 4630.68 0.148 23(1) 14(1) 4672.95 0.123 23(1) 15(1) 4738.69 0.049 23(1) 16(1) 4860.27 0.067 23(1) 17(1) 4898.63 0.004 23(1) 18(1) 5012.26 0.216 23(1) 19(1) 5219.74 0.002 23(1) 20(1) 6304.61 0.074 23(1) 21(1) 6375.47 0.014 23(1) 22(1) 6667.33 0.046 24(1) 1(1) 3666.69 0.118 24(1) 2(1) 3745.58 0.006 24(1) 3(1) 3852.33 0.070 24(1) 4(1) 4043.81 0.259 24(1) 5(1) 4076.97 0.780 24(1) 6(1) 4188.13 0.441 24(1) 7(1) 4194.76 0.740 24(1) 8(1) 4361.56 0.042 24(1) 9(1) 4388.15 0.376 24(1) 10(1) 4573.66 0.001 24(1) 11(1) 4671.99 0.096 24(1) 12(1) 4698.05 1.300 24(1) 13(1) 4768.19 0.378 24(1) 14(1) 4810.25 0.051 24(1) 15(1) 4861.39 0.460 24(1) 16(1) 4997.34 0.026 24(1) 17(1) 5037.71 0.002 24(1) 18(1) 5172.22 0.002 24(1) 19(1) 5356.59 0.063 24(1) 20(1) 6440.41 0.008 24(1) 21(1) 6512.05 0.006 24(1) 22(1) 6939.83 0.012 24(1) 23(1) 7020.46 0.014 ----------------------------- glycine Vn/gct ----------------------------- Mode(Quanta) E(anharm) RA(anharm) 1(1) 72.36 0.424 2(1) 235.57 0.117 3(1) 282.06 0.561 4(1) 453.72 2.326 5(1) 535.58 2.132 6(1) 577.83 1.019 7(1) 674.03 1.425 8(1) 790.48 5.015 9(1) 804.14 18.908 10(1) 987.84 0.551 11(1) 1062.47 2.541 12(1) 1119.01 2.406 13(1) 1192.15 1.872 14(1) 1259.89 2.508 15(1) 1310.30 2.001 16(1) 1400.30 0.382 17(1) 1461.08 5.061 18(1) 1644.41 3.634 19(1) 1776.06 12.072 20(1) 2846.75 135.548 21(1) 2991.07 81.409 22(1) 3366.61 157.948 23(1) 3437.24 58.447 24(1) 3582.09 127.358 1(2) 146.44 0.031 2(2) 471.24 0.035 3(2) 563.51 0.012 4(2) 903.45 0.017 5(2) 1070.32 0.036 6(2) 1154.07 0.069 7(2) 1356.90 0.092 8(2) 1574.61 0.035 9(2) 1591.22 0.057 10(2) 1970.46 0.173 11(2) 2119.25 0.068 12(2) 2232.70 0.094 13(2) 2384.81 0.028 14(2) 2509.56 0.891 15(2) 2642.73 0.103 16(2) 2782.14 9.227 17(2) 2919.22 2.621 18(2) 3189.12 3.421 19(2) 3537.35 0.049 20(2) 5584.97 0.176 21(2) 5866.49 0.039 22(2) 6656.31 0.084 23(2) 6786.73 0.069 24(2) 7002.97 0.070 2(1) 1(1) 308.15 0.029 3(1) 1(1) 351.71 0.019 3(1) 2(1) 511.29 0.019 4(1) 1(1) 529.63 0.190 4(1) 2(1) 690.64 0.001 4(1) 3(1) 735.16 0.005 5(1) 1(1) 609.18 0.060 5(1) 2(1) 770.63 0.012 5(1) 3(1) 817.62 0.679 5(1) 4(1) 990.31 0.015 6(1) 1(1) 645.78 0.143 6(1) 2(1) 814.39 0.095 6(1) 3(1) 860.20 0.017 6(1) 4(1) 1032.68 0.040 6(1) 5(1) 1110.27 0.201 7(1) 1(1) 751.78 0.146 7(1) 2(1) 907.17 0.010 7(1) 3(1) 956.01 0.011 7(1) 4(1) 1130.70 0.023 7(1) 5(1) 1208.36 0.080 7(1) 6(1) 1243.43 0.379 8(1) 1(1) 862.55 0.021 8(1) 2(1) 1026.87 0.058 8(1) 3(1) 1072.49 0.049 8(1) 4(1) 1242.73 0.084 8(1) 5(1) 1325.11 0.022 8(1) 6(1) 1367.81 0.017 8(1) 7(1) 1463.93 0.039 9(1) 1(1) 877.69 0.026 9(1) 2(1) 1037.75 1.654 9(1) 3(1) 1086.01 0.132 9(1) 4(1) 1258.70 0.007 9(1) 5(1) 1340.30 0.092 9(1) 6(1) 1379.96 0.014 9(1) 7(1) 1476.53 0.079 9(1) 8(1) 1542.53 0.060 10(1) 1(1) 1061.09 0.172 10(1) 2(1) 1221.63 0.596 10(1) 3(1) 1270.10 0.321 10(1) 4(1) 1440.47 0.393 10(1) 5(1) 1523.39 0.055 10(1) 6(1) 1564.81 0.006 10(1) 7(1) 1661.04 0.039 10(1) 8(1) 1768.11 0.144 10(1) 9(1) 1782.44 0.030 11(1) 1(1) 1134.32 0.327 11(1) 2(1) 1305.12 0.054 11(1) 3(1) 1344.96 0.057 11(1) 4(1) 1515.30 0.010 11(1) 5(1) 1597.67 0.021 11(1) 6(1) 1639.79 0.047 11(1) 7(1) 1736.28 0.011 11(1) 8(1) 1851.84 0.090 11(1) 9(1) 1866.96 0.054 11(1) 10(1) 2045.53 0.086 12(1) 1(1) 1190.69 0.091 12(1) 2(1) 1355.35 0.022 12(1) 3(1) 1402.70 0.395 12(1) 4(1) 1569.81 0.026 12(1) 5(1) 1655.44 0.023 12(1) 6(1) 1697.00 0.013 12(1) 7(1) 1792.10 0.046 12(1) 8(1) 1908.53 0.041 12(1) 9(1) 1923.24 0.033 12(1) 10(1) 2103.93 0.060 12(1) 11(1) 2175.11 0.016 13(1) 1(1) 1266.14 0.032 13(1) 2(1) 1428.19 0.020 13(1) 3(1) 1477.33 0.009 13(1) 4(1) 1650.01 0.043 13(1) 5(1) 1728.40 0.259 13(1) 6(1) 1768.76 0.101 13(1) 7(1) 1858.63 0.027 13(1) 8(1) 1982.72 0.007 13(1) 9(1) 1996.47 0.012 13(1) 10(1) 2176.74 0.033 13(1) 11(1) 2255.88 0.072 13(1) 12(1) 2307.73 0.117 14(1) 1(1) 1336.10 0.719 14(1) 2(1) 1496.45 0.036 14(1) 3(1) 1539.14 0.016 14(1) 4(1) 1713.64 0.041 14(1) 5(1) 1796.14 0.121 14(1) 6(1) 1838.41 0.007 14(1) 7(1) 1934.61 0.031 14(1) 8(1) 2047.99 0.073 14(1) 9(1) 2054.35 0.110 14(1) 10(1) 2245.65 0.098 14(1) 11(1) 2318.72 0.028 14(1) 12(1) 2375.94 0.025 14(1) 13(1) 2453.33 0.053 15(1) 1(1) 1396.45 0.019 15(1) 2(1) 1562.83 0.019 15(1) 3(1) 1607.55 0.201 15(1) 4(1) 1781.23 0.014 15(1) 5(1) 1859.92 0.112 15(1) 6(1) 1907.94 0.078 15(1) 7(1) 2003.31 0.019 15(1) 8(1) 2113.73 0.058 15(1) 9(1) 2126.06 0.002 15(1) 10(1) 2312.90 0.012 15(1) 11(1) 2385.47 0.083 15(1) 12(1) 2438.32 0.424 15(1) 13(1) 2513.48 0.443 15(1) 14(1) 2582.31 0.015 16(1) 1(1) 1473.51 2.039 16(1) 2(1) 1632.33 0.062 16(1) 3(1) 1679.48 0.021 16(1) 4(1) 1852.46 0.013 16(1) 5(1) 1935.93 0.007 16(1) 6(1) 1976.04 0.017 16(1) 7(1) 2073.78 0.015 16(1) 8(1) 2187.18 0.176 16(1) 9(1) 2200.75 0.049 16(1) 10(1) 2385.76 0.065 16(1) 11(1) 2457.25 0.062 16(1) 12(1) 2512.58 0.401 16(1) 13(1) 2589.05 0.318 16(1) 14(1) 2650.22 2.022 16(1) 15(1) 2720.81 0.675 17(1) 1(1) 1533.77 0.246 17(1) 2(1) 1694.66 0.025 17(1) 3(1) 1743.04 0.016 17(1) 4(1) 1917.26 0.075 17(1) 5(1) 1995.85 0.021 17(1) 6(1) 2038.24 0.010 17(1) 7(1) 2133.18 0.062 17(1) 8(1) 2251.53 0.035 17(1) 9(1) 2264.03 0.127 17(1) 10(1) 2442.57 0.734 17(1) 11(1) 2521.96 0.034 17(1) 12(1) 2579.13 0.019 17(1) 13(1) 2654.41 0.178 17(1) 14(1) 2716.93 0.853 17(1) 15(1) 2786.57 0.106 17(1) 16(1) 2854.94 5.246 18(1) 1(1) 1677.36 0.035 18(1) 2(1) 1845.13 0.243 18(1) 3(1) 1888.10 0.014 18(1) 4(1) 2058.58 0.005 18(1) 5(1) 2140.09 0.002 18(1) 6(1) 2182.00 0.009 18(1) 7(1) 2278.42 0.005 18(1) 8(1) 2389.84 0.082 18(1) 9(1) 2401.27 0.089 18(1) 10(1) 2587.42 0.027 18(1) 11(1) 2663.61 0.063 18(1) 12(1) 2720.86 0.116 18(1) 13(1) 2797.51 0.084 18(1) 14(1) 2860.49 1.358 18(1) 15(1) 2929.96 0.037 18(1) 16(1) 2999.59 0.589 18(1) 17(1) 3066.22 2.996 19(1) 1(1) 1850.66 0.071 19(1) 2(1) 2012.29 0.024 19(1) 3(1) 2059.65 0.007 19(1) 4(1) 2231.05 0.008 19(1) 5(1) 2310.57 0.011 19(1) 6(1) 2354.28 0.009 19(1) 7(1) 2449.20 0.012 19(1) 8(1) 2569.04 0.189 19(1) 9(1) 2582.53 0.012 19(1) 10(1) 2763.87 0.105 19(1) 11(1) 2840.20 0.016 19(1) 12(1) 2895.80 0.497 19(1) 13(1) 2969.25 0.331 19(1) 14(1) 3037.30 1.047 19(1) 15(1) 3101.90 0.539 19(1) 16(1) 3176.13 1.228 19(1) 17(1) 3238.57 0.030 19(1) 18(1) 3383.11 0.037 20(1) 1(1) 2927.26 1.657 20(1) 2(1) 3096.48 0.019 20(1) 3(1) 3139.09 0.083 20(1) 4(1) 3308.06 0.303 20(1) 5(1) 3389.98 0.189 20(1) 6(1) 3432.72 0.019 20(1) 7(1) 3528.07 0.184 20(1) 8(1) 3644.37 0.257 20(1) 9(1) 3656.26 0.383 20(1) 10(1) 3833.09 0.185 20(1) 11(1) 3919.64 0.068 20(1) 12(1) 3972.78 0.055 20(1) 13(1) 4050.03 0.069 20(1) 14(1) 4107.61 0.877 20(1) 15(1) 4180.73 0.015 20(1) 16(1) 4271.51 0.435 20(1) 17(1) 4293.84 0.603 20(1) 18(1) 4460.25 0.014 20(1) 19(1) 4632.98 0.135 21(1) 1(1) 3059.23 1.853 21(1) 2(1) 3224.76 0.050 21(1) 3(1) 3273.19 0.046 21(1) 4(1) 3446.62 0.226 21(1) 5(1) 3525.79 0.029 21(1) 6(1) 3567.99 0.014 21(1) 7(1) 3662.70 0.071 21(1) 8(1) 3781.51 0.012 21(1) 9(1) 3791.20 0.046 21(1) 10(1) 3977.32 0.221 21(1) 11(1) 4052.11 0.068 21(1) 12(1) 4111.90 0.155 21(1) 13(1) 4179.11 0.163 21(1) 14(1) 4247.99 0.114 21(1) 15(1) 4311.40 0.082 21(1) 16(1) 4390.98 0.385 21(1) 17(1) 4441.31 0.307 21(1) 18(1) 4593.79 0.015 21(1) 19(1) 4768.86 0.053 21(1) 20(1) 5846.10 0.085 22(1) 1(1) 3438.40 0.465 22(1) 2(1) 3603.44 0.797 22(1) 3(1) 3647.37 0.462 22(1) 4(1) 3819.98 0.035 22(1) 5(1) 3902.26 0.006 22(1) 6(1) 3944.46 0.091 22(1) 7(1) 4040.84 0.034 22(1) 8(1) 4161.13 0.688 22(1) 9(1) 4176.45 0.697 22(1) 10(1) 4356.65 0.188 22(1) 11(1) 4426.07 0.146 22(1) 12(1) 4483.15 0.182 22(1) 13(1) 4560.30 0.096 22(1) 14(1) 4625.30 0.133 22(1) 15(1) 4692.06 0.032 22(1) 16(1) 4763.75 0.051 22(1) 17(1) 4826.90 0.012 22(1) 18(1) 4966.31 0.726 22(1) 19(1) 5144.90 0.001 22(1) 20(1) 6224.15 0.087 22(1) 21(1) 6357.28 0.072 23(1) 1(1) 3509.11 0.302 23(1) 2(1) 3673.70 3.529 23(1) 3(1) 3718.04 0.610 23(1) 4(1) 3890.68 0.054 23(1) 5(1) 3972.93 0.007 23(1) 6(1) 4015.17 0.089 23(1) 7(1) 4111.60 0.035 23(1) 8(1) 4231.82 0.455 23(1) 9(1) 4247.21 0.461 23(1) 10(1) 4427.84 0.097 23(1) 11(1) 4497.53 0.173 23(1) 12(1) 4554.18 0.242 23(1) 13(1) 4631.35 0.113 23(1) 14(1) 4696.67 0.142 23(1) 15(1) 4762.93 0.036 23(1) 16(1) 4835.26 0.065 23(1) 17(1) 4897.65 0.006 23(1) 18(1) 5019.40 0.159 23(1) 19(1) 5215.49 0.003 23(1) 20(1) 6295.27 0.042 23(1) 21(1) 6427.97 0.045 23(1) 22(1) 6655.11 0.098 24(1) 1(1) 3652.62 0.073 24(1) 2(1) 3817.42 0.013 24(1) 3(1) 3863.94 0.081 24(1) 4(1) 4034.66 0.173 24(1) 5(1) 4114.74 0.490 24(1) 6(1) 4155.12 1.042 24(1) 7(1) 4253.26 0.529 24(1) 8(1) 4371.10 0.166 24(1) 9(1) 4385.46 0.014 24(1) 10(1) 4569.56 0.022 24(1) 11(1) 4644.90 0.044 24(1) 12(1) 4697.97 0.972 24(1) 13(1) 4770.93 0.901 24(1) 14(1) 4841.71 0.031 24(1) 15(1) 4894.38 0.203 24(1) 16(1) 4979.91 0.039 24(1) 17(1) 5043.14 0.008 24(1) 18(1) 5186.79 0.005 24(1) 19(1) 5358.65 0.075 24(1) 20(1) 6437.57 0.006 24(1) 21(1) 6572.99 0.018 24(1) 22(1) 6948.49 0.015 24(1) 23(1) 7019.14 0.004 ----------------------------- glycine VIp/ttc ----------------------------- Mode(Quanta) E(anharm) RA(anharm) 1(1) 112.85 0.029 2(1) 199.96 0.319 3(1) 255.80 0.345 4(1) 467.09 6.041 5(1) 445.72 1.262 6(1) 552.66 0.217 7(1) 634.76 1.937 8(1) 814.42 3.722 9(1) 914.04 0.274 10(1) 866.40 2.526 11(1) 1103.90 1.662 12(1) 1148.62 7.984 13(1) 1166.70 0.807 14(1) 1259.86 3.049 15(1) 1347.98 0.801 16(1) 1364.13 3.123 17(1) 1436.87 6.028 18(1) 1629.94 2.546 19(1) 1804.02 6.925 20(1) 2932.05 131.213 21(1) 2937.83 61.355 22(1) 3367.14 112.686 23(1) 3416.19 38.610 24(1) 3611.24 94.968 1(2) 236.37 0.031 2(2) 390.16 0.005 3(2) 512.80 0.048 4(2) 934.20 0.067 5(2) 885.65 1.207 6(2) 1111.69 0.112 7(2) 1276.27 1.083 8(2) 1603.85 0.034 9(2) 1831.04 0.081 10(2) 1710.72 9.344 11(2) 2209.33 0.212 12(2) 2282.95 0.148 13(2) 2330.99 0.194 14(2) 2503.02 0.224 15(2) 2699.24 3.442 16(2) 2724.48 1.095 17(2) 2844.54 1.882 18(2) 3223.95 1.221 19(2) 3590.06 0.107 20(2) 5747.80 0.025 21(2) 5814.93 0.025 22(2) 6606.15 0.076 23(2) 6744.84 0.065 24(2) 7057.21 0.067 2(1) 1(1) 340.69 0.067 3(1) 1(1) 367.42 0.011 3(1) 2(1) 456.32 0.009 4(1) 1(1) 580.96 0.001 4(1) 2(1) 669.75 0.001 4(1) 3(1) 722.82 0.003 5(1) 1(1) 560.71 0.019 5(1) 2(1) 645.68 0.099 5(1) 3(1) 701.37 0.000 5(1) 4(1) 911.79 0.001 6(1) 1(1) 674.84 0.054 6(1) 2(1) 753.57 0.069 6(1) 3(1) 810.32 0.001 6(1) 4(1) 1021.61 0.001 6(1) 5(1) 991.40 0.082 7(1) 1(1) 753.31 0.001 7(1) 2(1) 838.67 0.002 7(1) 3(1) 894.19 0.124 7(1) 4(1) 1105.48 0.016 7(1) 5(1) 1084.71 0.001 7(1) 6(1) 1192.64 0.004 8(1) 1(1) 928.42 0.001 8(1) 2(1) 1016.26 0.007 8(1) 3(1) 1068.41 0.023 8(1) 4(1) 1279.27 0.079 8(1) 5(1) 1258.56 0.008 8(1) 6(1) 1369.32 0.001 8(1) 7(1) 1453.16 0.166 9(1) 1(1) 1028.48 0.015 9(1) 2(1) 1123.29 0.090 9(1) 3(1) 1170.17 0.000 9(1) 4(1) 1380.78 0.130 9(1) 5(1) 1362.18 0.209 9(1) 6(1) 1472.24 0.047 9(1) 7(1) 1553.16 0.000 9(1) 8(1) 1726.75 0.003 10(1) 1(1) 981.61 0.001 10(1) 2(1) 1061.56 0.014 10(1) 3(1) 1117.40 0.033 10(1) 4(1) 1327.77 0.007 10(1) 5(1) 1307.26 0.002 10(1) 6(1) 1420.08 0.009 10(1) 7(1) 1502.15 0.068 10(1) 8(1) 1684.87 0.116 10(1) 9(1) 1778.21 0.011 11(1) 1(1) 1221.08 0.004 11(1) 2(1) 1309.15 0.021 11(1) 3(1) 1360.23 0.016 11(1) 4(1) 1572.93 0.032 11(1) 5(1) 1556.13 0.002 11(1) 6(1) 1661.71 0.001 11(1) 7(1) 1744.37 0.066 11(1) 8(1) 1920.37 0.097 11(1) 9(1) 2020.54 0.009 11(1) 10(1) 1969.92 0.058 12(1) 1(1) 1255.98 0.011 12(1) 2(1) 1345.91 0.012 12(1) 3(1) 1399.38 0.036 12(1) 4(1) 1610.39 0.019 12(1) 5(1) 1591.85 0.002 12(1) 6(1) 1699.84 0.001 12(1) 7(1) 1782.17 0.021 12(1) 8(1) 1956.04 0.042 12(1) 9(1) 2058.24 0.008 12(1) 10(1) 1999.86 0.140 12(1) 11(1) 2244.56 0.048 13(1) 1(1) 1278.97 0.212 13(1) 2(1) 1381.43 0.013 13(1) 3(1) 1424.52 0.082 13(1) 4(1) 1633.76 0.000 13(1) 5(1) 1612.27 0.020 13(1) 6(1) 1722.05 0.058 13(1) 7(1) 1805.41 0.006 13(1) 8(1) 1979.10 0.019 13(1) 9(1) 2081.39 0.151 13(1) 10(1) 2029.49 0.003 13(1) 11(1) 2272.39 0.004 13(1) 12(1) 2306.52 0.006 14(1) 1(1) 1373.91 0.049 14(1) 2(1) 1460.63 0.002 14(1) 3(1) 1515.37 0.007 14(1) 4(1) 1725.92 0.093 14(1) 5(1) 1701.88 0.012 14(1) 6(1) 1812.92 0.002 14(1) 7(1) 1900.43 0.018 14(1) 8(1) 2071.32 0.022 14(1) 9(1) 2172.01 0.000 14(1) 10(1) 2124.72 0.009 14(1) 11(1) 2358.64 0.200 14(1) 12(1) 2399.70 0.072 14(1) 13(1) 2425.14 0.022 15(1) 1(1) 1472.53 0.014 15(1) 2(1) 1560.12 0.007 15(1) 3(1) 1614.45 0.008 15(1) 4(1) 1825.17 0.175 15(1) 5(1) 1804.26 0.011 15(1) 6(1) 1913.57 0.025 15(1) 7(1) 1995.55 0.015 15(1) 8(1) 2169.05 0.113 15(1) 9(1) 2272.98 0.014 15(1) 10(1) 2222.19 0.200 15(1) 11(1) 2463.24 0.262 15(1) 12(1) 2499.93 0.373 15(1) 13(1) 2517.80 0.399 15(1) 14(1) 2614.30 0.506 16(1) 1(1) 1478.37 0.229 16(1) 2(1) 1558.67 0.117 16(1) 3(1) 1619.50 0.007 16(1) 4(1) 1832.48 0.001 16(1) 5(1) 1809.60 0.054 16(1) 6(1) 1918.92 0.041 16(1) 7(1) 2003.30 0.001 16(1) 8(1) 2177.25 0.003 16(1) 9(1) 2277.23 0.021 16(1) 10(1) 2225.27 0.005 16(1) 11(1) 2470.33 0.033 16(1) 12(1) 2505.52 0.006 16(1) 13(1) 2524.84 0.072 16(1) 14(1) 2624.03 0.028 16(1) 15(1) 2714.88 0.592 17(1) 1(1) 1552.78 0.132 17(1) 2(1) 1642.57 0.013 17(1) 3(1) 1694.48 0.012 17(1) 4(1) 1906.24 0.007 17(1) 5(1) 1884.29 0.022 17(1) 6(1) 1993.30 0.105 17(1) 7(1) 2077.41 0.009 17(1) 8(1) 2252.57 0.017 17(1) 9(1) 2349.25 0.393 17(1) 10(1) 2304.41 0.030 17(1) 11(1) 2545.28 0.037 17(1) 12(1) 2582.60 0.021 17(1) 13(1) 2604.33 0.038 17(1) 14(1) 2698.73 0.049 17(1) 15(1) 2796.35 0.508 17(1) 16(1) 2797.03 1.071 18(1) 1(1) 1741.00 0.137 18(1) 2(1) 1831.70 0.090 18(1) 3(1) 1883.12 0.014 18(1) 4(1) 2094.16 0.002 18(1) 5(1) 2072.81 0.000 18(1) 6(1) 2182.23 0.003 18(1) 7(1) 2267.94 0.010 18(1) 8(1) 2439.18 0.039 18(1) 9(1) 2539.84 0.027 18(1) 10(1) 2476.44 0.110 18(1) 11(1) 2733.62 0.022 18(1) 12(1) 2769.31 0.024 18(1) 13(1) 2789.43 0.063 18(1) 14(1) 2886.68 0.236 18(1) 15(1) 2988.17 13.807 18(1) 16(1) 2983.57 0.311 18(1) 17(1) 3066.23 0.057 19(1) 1(1) 1916.75 0.012 19(1) 2(1) 2003.82 0.001 19(1) 3(1) 2060.05 0.011 19(1) 4(1) 2271.59 0.003 19(1) 5(1) 2250.81 0.011 19(1) 6(1) 2356.93 0.001 19(1) 7(1) 2439.20 0.009 19(1) 8(1) 2618.39 0.323 19(1) 9(1) 2717.38 0.013 19(1) 10(1) 2669.03 0.120 19(1) 11(1) 2909.09 0.054 19(1) 12(1) 2947.61 0.099 19(1) 13(1) 2970.73 0.193 19(1) 14(1) 3061.22 0.077 19(1) 15(1) 3162.83 0.163 19(1) 16(1) 3169.21 0.002 19(1) 17(1) 3243.08 0.022 19(1) 18(1) 3432.02 1.906 20(1) 1(1) 3013.93 0.668 20(1) 2(1) 3099.38 0.623 20(1) 3(1) 3157.23 0.091 20(1) 4(1) 3369.09 0.058 20(1) 5(1) 3347.74 0.000 20(1) 6(1) 3454.12 0.212 20(1) 7(1) 3540.22 0.006 20(1) 8(1) 3715.48 0.095 20(1) 9(1) 3811.32 0.041 20(1) 10(1) 3766.62 0.030 20(1) 11(1) 4010.69 0.008 20(1) 12(1) 4045.77 0.024 20(1) 13(1) 4061.84 0.172 20(1) 14(1) 4161.58 0.079 20(1) 15(1) 4272.93 0.770 20(1) 16(1) 4261.74 0.206 20(1) 17(1) 4310.19 0.696 20(1) 18(1) 4524.46 0.027 20(1) 19(1) 4705.16 0.055 21(1) 1(1) 3050.39 1.769 21(1) 2(1) 3133.81 0.678 21(1) 3(1) 3194.73 0.056 21(1) 4(1) 3406.72 0.012 21(1) 5(1) 3384.85 0.238 21(1) 6(1) 3491.39 0.571 21(1) 7(1) 3577.81 0.002 21(1) 8(1) 3753.48 0.011 21(1) 9(1) 3848.84 0.382 21(1) 10(1) 3804.48 0.004 21(1) 11(1) 4047.97 0.005 21(1) 12(1) 4083.46 0.020 21(1) 13(1) 4101.14 0.345 21(1) 14(1) 4197.52 0.042 21(1) 15(1) 4294.60 0.313 21(1) 16(1) 4301.93 0.411 21(1) 17(1) 4357.05 0.087 21(1) 18(1) 4564.93 0.012 21(1) 19(1) 4742.46 0.005 21(1) 20(1) 5722.19 0.019 22(1) 1(1) 3452.09 0.254 22(1) 2(1) 3538.60 1.571 22(1) 3(1) 3597.57 0.176 22(1) 4(1) 3808.48 0.020 22(1) 5(1) 3787.40 0.001 22(1) 6(1) 3896.81 0.012 22(1) 7(1) 3980.05 0.106 22(1) 8(1) 4157.48 0.271 22(1) 9(1) 4254.27 0.254 22(1) 10(1) 4215.69 0.708 22(1) 11(1) 4448.31 0.003 22(1) 12(1) 4484.18 0.009 22(1) 13(1) 4505.07 0.166 22(1) 14(1) 4601.20 0.004 22(1) 15(1) 4699.81 0.015 22(1) 16(1) 4702.76 0.118 22(1) 17(1) 4779.64 0.004 22(1) 18(1) 4933.18 0.496 22(1) 19(1) 5146.13 0.015 22(1) 20(1) 6242.22 0.084 22(1) 21(1) 6279.60 0.063 23(1) 1(1) 3526.89 2.528 23(1) 2(1) 3613.48 2.766 23(1) 3(1) 3672.46 0.170 23(1) 4(1) 3883.28 0.017 23(1) 5(1) 3862.22 0.013 23(1) 6(1) 3971.56 0.037 23(1) 7(1) 4054.73 0.081 23(1) 8(1) 4232.10 0.186 23(1) 9(1) 4329.55 0.298 23(1) 10(1) 4290.77 0.525 23(1) 11(1) 4523.48 0.003 23(1) 12(1) 4559.63 0.002 23(1) 13(1) 4580.57 0.226 23(1) 14(1) 4676.05 0.002 23(1) 15(1) 4774.77 0.007 23(1) 16(1) 4779.66 0.191 23(1) 17(1) 4854.59 0.000 23(1) 18(1) 5022.16 0.059 23(1) 19(1) 5220.74 0.007 23(1) 20(1) 6317.13 0.034 23(1) 21(1) 6354.28 0.067 23(1) 22(1) 6608.43 0.060 24(1) 1(1) 3725.60 0.084 24(1) 2(1) 3811.07 0.002 24(1) 3(1) 3867.04 0.059 24(1) 4(1) 4077.59 0.135 24(1) 5(1) 4042.89 1.449 24(1) 6(1) 4162.27 0.389 24(1) 7(1) 4248.89 0.115 24(1) 8(1) 4424.87 0.388 24(1) 9(1) 4525.69 0.002 24(1) 10(1) 4477.34 0.009 24(1) 11(1) 4713.30 0.237 24(1) 12(1) 4752.16 0.104 24(1) 13(1) 4777.57 0.001 24(1) 14(1) 4862.68 1.413 24(1) 15(1) 4969.64 0.092 24(1) 16(1) 4975.74 0.000 24(1) 17(1) 5050.17 0.007 24(1) 18(1) 5238.24 0.002 24(1) 19(1) 5412.48 0.042 24(1) 20(1) 6512.37 0.048 24(1) 21(1) 6549.78 0.010 24(1) 22(1) 6952.69 0.001 24(1) 23(1) 7027.50 0.000