%name C= O stretch frequency map in nucleobases. %authors Yaoyukun Jiang Lu Wang %date September 19 2019 %reference Y. Jiang and L. Wang, J. Phys. Chem. B 2019 123 5791 %description Vibration frequency map for C=O stretch of GMP and C2=O stretch of TMP, and UMP using 9-methylguanine, 1-methylthymine, and 1-methyluracil. %structure # 9-methylguanine 1 N 1.964507 0.235633 -0.004805 2 C 1.538198 -1.065526 -0.002250 3 N 0.276420 -1.410491 0.009971 4 C -0.560508 -0.341636 0.001780 5 C -0.250806 1.017244 0.008232 6 C 1.132343 1.413491 0.001473 7 N -1.399309 1.779170 0.009300 8 C -2.369559 0.906088 0.004347 9 N -1.928375 -0.407197 -0.000139 10 H -3.424742 1.138164 0.003900 11 O 1.655557 2.506119 -0.006870 12 H 2.952057 0.443393 -0.076388 13 N 2.508274 -2.039761 -0.066524 14 H 3.390934 -1.849459 0.383673 15 H 2.147104 -2.966974 0.102073 16 C -2.730149 -1.619174 -0.007654 17 H -2.516157 -2.213629 -0.897712 18 H -2.517569 -2.223384 0.876187 19 H -3.783826 -1.341465 -0.006965 %sites on 1 11 2 6 3 1 %structure # 1-methylthymine 1 N 1.179753 0.626765 -0.000227 2 C 1.258254 -0.766018 0.000041 3 N 0.019353 -1.386481 -0.000079 4 C -1.256370 -0.801597 0.000111 5 C -1.236074 0.661937 0.000016 6 C -0.036723 1.280725 -0.000097 7 H 0.038969 2.362069 -0.000218 8 O -2.256863 -1.492945 0.000153 9 O 2.303727 -1.383057 -0.000120 10 H 0.047050 -2.398130 -0.000081 11 C -2.550203 1.384801 -0.000058 12 H -3.143944 1.110526 -0.876376 13 H -3.144029 1.110507 0.876193 14 H -2.407150 2.467290 -0.000045 15 C 2.424700 1.396292 0.000234 16 H 3.249753 0.689097 -0.003528 17 H 2.482920 2.026872 -0.890058 18 H 2.486281 2.020959 0.894505 %sites on 1 8 2 2 3 3 %structure # 1-methyluracil 1 N 1.089305 -0.441365 -0.000047 2 C 0.640242 0.886364 0.000036 3 N -0.737837 1.007050 -0.000059 4 C -1.715486 -0.009697 -0.000142 5 C -1.135584 -1.344345 0.000009 6 C 0.203750 -1.493903 -0.000024 7 H 0.667350 -2.473271 0.000011 8 H -1.802472 -2.192873 0.000124 9 O 1.387726 1.841845 0.000014 10 O -2.896677 0.267850 0.000102 11 H -1.083422 1.958248 0.000024 12 C 2.532556 -0.689639 0.000037 13 H 3.032687 0.275034 -0.000418 14 H 2.822204 -1.248170 0.892973 15 H 2.822123 -1.249005 -0.892397 %sites on 1 9 2 2 3 3 %map interaction Frequency 1716 Electric field # in atomic units cm^-1/(atomic unit of electric field) 3 3 # Coordinate system for electric field: vector 2->1 along y axis, 1-2-3 on the xy plane, # z-axis is in the direction of the cross product of vector 2->3 and vector 2->1, # where 1,2,and 3 are the interaction sites. %map param 1275 5658 339 # 1x 1y 1z -180 -385 -13 # 2x 2y 2z -853 -1026 -263 # 3x 3y 3z