---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 2.623050 0.713795 -0.000411 2 C 1.147374 0.487630 -0.002051 3 C 0.233346 1.468787 -0.000958 4 N -1.117727 1.238903 0.001486 5 C -1.656586 -0.019013 0.000029 6 N -0.722867 -1.021708 -0.000733 7 H -1.084766 -1.962771 -0.002968 8 C 0.669100 -0.892589 -0.000224 9 O 1.371590 -1.877482 0.002007 10 O -2.856877 -0.235144 -0.001039 11 H -1.796660 1.996382 0.011010 12 H 0.520244 2.511066 -0.001430 13 H 2.860882 1.776516 -0.004059 14 H 3.081832 0.257621 0.877353 15 H 3.087218 0.250167 -0.871228 ---------------------------------------------------- ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Mode: 1 2 3 Frequency: 113.89 143.85 162.92 Force Cnst: 0.0235 0.0147 0.1467 Red. Mass: 3.0790 1.2018 9.3804 IR Active: YES YES YES IR Intens: 0.012 0.089 2.945 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.000 0.001 0.231 0.000 -0.001 0.044 0.000 0.000 -0.040 C 0.000 0.000 -0.001 0.000 0.000 0.017 0.000 0.000 0.085 C 0.000 0.000 -0.110 0.000 0.000 -0.032 0.000 0.000 0.022 N 0.000 0.000 -0.180 0.000 0.000 -0.088 0.000 0.000 -0.014 C 0.000 0.000 0.033 0.000 0.000 0.004 0.000 0.000 0.050 N 0.000 0.000 0.013 0.000 0.000 0.032 0.000 0.000 0.609 H 0.000 0.000 0.074 0.000 0.000 0.062 0.000 0.000 0.484 C 0.000 0.000 -0.060 0.000 0.000 -0.002 0.000 0.000 0.085 O 0.000 -0.001 -0.154 0.000 0.001 -0.026 0.001 -0.001 -0.345 O 0.000 0.000 0.187 0.000 0.000 0.048 0.000 0.001 -0.322 H 0.000 0.001 -0.177 0.000 0.000 -0.086 -0.001 0.002 -0.263 H 0.000 0.000 -0.128 0.000 0.000 -0.034 0.000 0.000 -0.071 H 0.000 -0.001 -0.085 0.001 0.001 0.612 -0.001 0.000 -0.201 H -0.195 0.318 0.500 0.049 -0.492 -0.239 0.067 0.122 -0.012 H 0.193 -0.313 0.504 -0.049 0.484 -0.243 -0.067 -0.119 -0.011 TransDip 0.000 0.000 0.003 0.000 -0.001 -0.010 -0.001 0.000 0.055 Mode: 4 5 6 Frequency: 284.31 306.61 403.16 Force Cnst: 0.1470 0.2296 1.0531 Red. Mass: 3.0873 4.1443 10.9974 IR Active: YES YES YES IR Intens: 2.675 0.945 21.350 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.010 0.307 0.000 0.001 -0.001 -0.137 -0.177 0.013 -0.001 C 0.041 -0.080 0.001 0.000 0.001 0.357 -0.116 -0.126 0.001 C 0.035 -0.084 0.000 0.000 0.001 0.173 -0.029 -0.099 0.003 N 0.043 -0.010 -0.001 -0.001 0.001 -0.249 0.051 -0.139 -0.003 C 0.009 0.012 0.000 0.000 0.000 -0.065 -0.019 -0.067 -0.001 N -0.011 -0.008 0.000 0.000 0.001 -0.077 -0.093 -0.274 0.000 H -0.038 0.002 0.000 0.001 0.001 -0.122 -0.140 -0.259 0.000 C 0.020 -0.096 0.000 0.000 0.000 0.111 0.015 -0.128 -0.001 O -0.101 -0.182 0.000 -0.001 0.000 -0.055 0.450 0.183 0.000 O -0.001 0.073 0.000 0.000 -0.001 0.079 -0.124 0.505 0.001 H 0.072 0.015 -0.001 -0.001 0.000 -0.134 -0.004 -0.189 -0.004 H 0.078 -0.096 0.000 0.000 0.001 0.137 -0.007 -0.108 0.008 H -0.372 0.390 0.005 0.001 -0.002 -0.457 -0.347 0.052 -0.003 H 0.152 0.479 0.004 0.381 0.162 -0.254 -0.103 0.090 0.000 H 0.152 0.491 -0.012 -0.377 -0.163 -0.255 -0.106 0.088 -0.001 TransDip 0.029 0.043 0.000 0.001 0.000 -0.031 -0.063 -0.134 0.000 Mode: 7 8 9 Frequency: 412.14 467.74 561.15 Force Cnst: 0.3009 0.8614 1.4961 Red. Mass: 3.0063 6.6826 8.0642 IR Active: YES YES YES IR Intens: 10.712 18.960 7.458 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.000 0.000 -0.018 0.365 0.051 0.000 0.091 -0.031 0.000 C 0.000 0.000 -0.196 0.247 0.083 -0.001 0.065 -0.166 0.000 C 0.001 0.000 0.266 0.048 -0.092 0.001 -0.060 -0.229 -0.001 N -0.001 0.001 -0.164 0.029 -0.229 0.000 -0.195 0.201 0.000 C 0.000 0.000 -0.054 -0.213 -0.145 0.000 -0.238 0.209 0.001 N 0.000 0.001 0.082 -0.086 -0.013 0.001 0.030 0.279 0.000 H 0.000 0.000 0.388 0.203 -0.124 0.001 -0.147 0.345 -0.002 C 0.000 0.000 -0.145 -0.001 0.161 -0.001 0.194 -0.125 0.000 O -0.001 0.000 0.075 -0.086 0.120 0.000 0.297 -0.082 0.000 O 0.001 -0.001 0.022 -0.274 0.060 0.000 -0.209 -0.111 -0.001 H 0.000 -0.001 0.089 0.101 -0.164 -0.004 0.049 0.423 0.006 H 0.002 0.000 0.802 -0.185 -0.026 0.004 0.115 -0.278 -0.001 H 0.000 0.000 -0.023 0.396 0.046 0.000 0.017 -0.015 0.000 H -0.101 0.015 0.044 0.347 0.040 0.004 0.120 -0.001 0.001 H 0.100 -0.015 0.044 0.347 0.041 -0.004 0.121 0.000 0.000 TransDip 0.000 0.000 0.105 0.131 -0.049 0.000 -0.012 0.087 0.001 Mode: 10 11 12 Frequency: 618.94 671.74 700.71 Force Cnst: 1.1168 0.3070 0.3272 Red. Mass: 4.9480 1.1547 1.1310 IR Active: YES YES YES IR Intens: 1.090 7.929 112.676 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.038 0.024 0.000 0.001 0.000 -0.003 0.000 0.000 0.007 C 0.015 -0.158 0.001 0.000 0.001 -0.032 0.000 0.000 0.042 C 0.229 -0.056 0.000 0.000 0.001 -0.014 0.000 0.000 -0.040 N 0.174 0.053 -0.001 -0.001 0.001 -0.065 0.000 0.000 0.010 C -0.040 0.074 0.000 0.000 -0.001 -0.015 0.000 0.000 -0.077 N -0.191 -0.029 0.000 0.000 -0.001 0.054 0.000 0.000 -0.034 H -0.346 0.032 -0.007 0.001 0.000 -0.585 0.000 -0.002 0.781 C -0.224 0.007 0.001 0.000 0.000 0.059 0.000 0.000 0.007 O 0.041 0.231 0.000 0.000 -0.001 -0.005 0.000 0.000 -0.014 O 0.007 -0.210 0.000 0.000 0.001 0.001 0.000 0.000 0.002 H 0.327 0.186 0.009 0.003 -0.006 0.799 0.003 -0.004 0.605 H 0.367 -0.095 -0.001 -0.001 0.001 0.001 0.000 0.000 -0.108 H -0.405 0.109 0.000 0.002 0.000 0.023 0.000 0.000 -0.004 H 0.109 0.203 0.013 -0.053 -0.006 0.022 0.022 0.005 -0.002 H 0.111 0.205 -0.013 0.053 0.006 0.023 -0.021 -0.005 -0.002 TransDip -0.033 -0.006 0.000 0.003 -0.004 0.090 0.000 -0.003 0.340 Mode: 13 14 15 Frequency: 747.88 789.25 803.26 Force Cnst: 1.7971 2.7827 2.4459 Red. Mass: 5.4533 7.5820 6.4339 IR Active: YES YES YES IR Intens: 4.877 28.141 40.556 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.239 0.062 0.000 0.002 0.000 0.022 -0.002 0.000 -0.057 C -0.011 0.140 0.001 0.000 -0.002 0.108 0.000 0.002 -0.247 C 0.017 0.287 0.000 -0.003 -0.005 -0.046 0.003 0.004 0.141 N -0.070 0.161 0.001 -0.004 0.001 -0.174 0.002 0.000 -0.093 C -0.024 0.035 0.002 0.002 -0.001 0.634 -0.002 -0.001 0.210 N -0.182 -0.241 0.000 0.000 0.000 -0.107 0.000 -0.001 -0.207 H -0.488 -0.132 0.001 0.000 -0.001 0.239 0.002 -0.003 0.440 C -0.065 -0.215 -0.004 -0.001 0.002 -0.259 0.001 0.000 0.521 O 0.117 -0.124 0.001 -0.002 0.003 0.074 0.001 -0.002 -0.144 O -0.019 -0.056 -0.001 0.004 0.002 -0.206 -0.003 -0.001 -0.062 H -0.177 0.075 -0.009 0.003 -0.002 0.536 0.003 0.002 -0.163 H -0.022 0.308 -0.001 -0.002 -0.006 -0.031 0.002 0.004 -0.014 H 0.410 0.028 0.000 -0.001 0.000 -0.091 0.002 0.000 0.164 H 0.192 0.005 -0.003 0.183 0.027 -0.061 -0.357 -0.047 0.109 H 0.190 0.005 0.002 -0.175 -0.024 -0.062 0.349 0.045 0.111 TransDip -0.024 -0.067 -0.001 0.000 -0.002 0.170 0.000 -0.001 0.204 Mode: 16 17 18 Frequency: 817.97 939.19 990.70 Force Cnst: 2.4326 0.7047 1.2749 Red. Mass: 6.1708 1.3560 2.2046 IR Active: YES YES YES IR Intens: 7.166 15.340 8.418 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.262 -0.004 -0.001 0.000 0.000 0.034 0.028 -0.101 0.000 C -0.001 -0.117 -0.004 0.000 0.000 0.004 -0.012 -0.070 0.000 C -0.229 -0.263 0.002 -0.001 0.000 -0.159 0.033 0.052 0.000 N -0.233 0.049 0.001 0.000 0.000 0.022 -0.075 0.163 0.001 C 0.177 0.053 -0.005 0.000 0.000 0.011 -0.027 -0.078 -0.001 N -0.062 -0.035 -0.001 0.000 0.000 -0.012 0.108 -0.119 0.000 H -0.279 0.052 0.003 -0.001 0.000 0.013 0.491 -0.270 -0.001 C -0.151 0.016 0.008 0.000 0.000 0.063 0.025 0.063 0.000 O -0.047 0.149 -0.003 0.000 0.000 -0.016 -0.048 0.026 0.000 O 0.264 0.075 0.002 0.000 0.000 -0.003 -0.057 0.015 0.000 H -0.329 -0.036 -0.011 0.001 0.001 -0.008 -0.113 0.142 -0.003 H -0.195 -0.279 -0.002 0.000 0.000 0.941 0.289 -0.011 0.002 H 0.073 0.045 0.003 0.000 0.000 -0.105 -0.502 0.025 -0.001 H 0.339 0.111 0.017 0.180 0.005 -0.061 0.241 0.221 0.051 H 0.352 0.113 -0.013 -0.178 -0.005 -0.062 0.243 0.221 -0.052 TransDip -0.085 -0.011 0.000 -0.001 0.001 0.125 -0.091 -0.017 -0.001 Mode: 19 20 21 Frequency: 1039.04 1081.07 1182.32 Force Cnst: 1.1291 1.0136 2.3787 Red. Mass: 1.7750 1.4720 2.8881 IR Active: YES YES YES IR Intens: 2.760 1.385 5.578 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.041 0.127 0.000 0.000 0.000 0.152 -0.063 -0.098 0.000 C 0.027 0.005 0.000 0.000 0.000 -0.127 0.113 0.130 0.000 C 0.011 -0.119 0.000 0.000 0.000 0.045 -0.118 -0.089 0.000 N -0.006 0.115 0.001 0.000 0.000 0.000 0.074 0.075 0.000 C -0.014 -0.010 -0.001 0.000 0.000 -0.006 0.006 -0.012 -0.001 N 0.010 -0.120 0.000 0.000 0.000 -0.002 -0.149 -0.098 0.000 H 0.181 -0.190 0.000 -0.001 0.000 -0.011 -0.399 -0.008 0.001 C 0.017 0.036 0.000 0.000 0.000 0.027 0.199 0.110 0.000 O -0.034 0.023 0.000 0.000 0.000 -0.007 -0.019 -0.030 0.000 O -0.008 -0.003 0.000 0.000 0.000 0.001 0.032 -0.017 0.000 H 0.134 0.241 -0.002 0.000 0.000 0.023 0.404 0.358 -0.001 H 0.274 -0.198 0.000 -0.001 0.000 -0.279 -0.407 -0.010 0.000 H 0.589 -0.025 0.000 -0.002 -0.001 -0.332 -0.426 -0.016 0.001 H -0.290 -0.271 -0.071 0.595 -0.011 -0.179 0.013 0.123 0.070 H -0.296 -0.272 0.070 -0.591 0.012 -0.184 0.018 0.122 -0.069 TransDip -0.009 -0.053 0.000 -0.001 0.000 -0.038 0.034 0.068 0.000 Mode: 22 23 24 Frequency: 1229.92 1265.97 1403.87 Force Cnst: 1.7040 3.1325 2.1815 Red. Mass: 1.9119 3.3174 1.8787 IR Active: YES YES YES IR Intens: 152.280 0.562 1.554 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.068 -0.004 0.000 -0.086 -0.021 0.000 0.025 -0.051 0.000 C 0.138 0.012 0.000 0.260 0.103 0.000 -0.040 0.181 0.000 C 0.115 0.014 -0.001 0.121 -0.051 0.000 -0.033 -0.050 0.000 N -0.131 -0.009 0.000 -0.130 -0.032 0.000 -0.018 -0.079 0.000 C 0.037 -0.062 0.000 -0.041 0.181 0.000 -0.009 0.067 0.000 N -0.087 0.017 0.000 0.094 -0.080 0.000 0.122 -0.046 0.000 H -0.379 0.131 0.001 0.297 -0.160 -0.001 -0.375 0.143 0.000 C 0.089 0.043 0.000 -0.157 -0.089 0.000 -0.054 -0.042 0.000 O -0.010 0.003 0.000 0.010 0.004 0.000 -0.013 0.004 0.000 O 0.013 0.013 0.000 0.021 0.003 0.000 -0.025 0.001 0.000 H -0.541 -0.356 0.000 -0.052 0.044 -0.001 0.270 0.163 0.000 H 0.541 -0.098 0.000 -0.674 0.171 0.002 0.698 -0.262 -0.001 H -0.112 0.000 0.000 -0.342 0.027 -0.001 -0.070 -0.017 0.001 H -0.113 -0.038 0.004 -0.187 -0.048 0.033 -0.025 0.180 0.137 H -0.113 -0.038 -0.005 -0.188 -0.048 -0.033 -0.024 0.178 -0.139 TransDip 0.362 -0.158 0.000 -0.021 0.011 0.000 -0.023 0.032 0.000 Mode: 25 26 27 Frequency: 1416.16 1436.21 1472.05 Force Cnst: 2.0261 1.5694 4.3777 Red. Mass: 1.7147 1.2913 3.4289 IR Active: YES YES YES IR Intens: 0.248 4.174 96.156 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.009 -0.030 0.000 -0.149 -0.026 -0.001 0.037 0.000 0.001 C -0.005 0.083 0.000 0.027 0.022 0.000 -0.107 -0.057 0.000 C -0.043 -0.019 0.000 0.011 -0.007 0.000 -0.005 -0.031 0.000 N 0.016 -0.037 0.000 -0.018 -0.013 0.000 0.087 -0.044 0.000 C -0.046 0.064 0.000 -0.009 0.025 0.000 -0.005 0.339 0.001 N -0.152 0.043 0.000 0.000 -0.011 0.000 0.034 -0.154 0.000 H 0.783 -0.316 0.000 0.013 -0.017 0.000 -0.084 -0.116 0.000 C -0.016 0.012 0.000 0.004 -0.007 0.000 0.157 0.094 0.000 O 0.053 -0.055 0.000 -0.004 0.004 0.000 -0.055 0.017 0.000 O 0.078 -0.007 0.000 0.008 0.000 0.000 -0.064 -0.055 0.000 H -0.063 -0.111 0.000 0.005 0.008 0.000 -0.594 -0.637 0.001 H 0.395 -0.145 -0.001 0.008 -0.009 0.000 -0.096 -0.024 0.000 H -0.038 -0.013 0.000 0.507 -0.162 0.007 0.023 0.003 -0.006 H -0.032 0.100 0.084 0.515 0.183 -0.222 0.006 0.005 0.017 H -0.031 0.099 -0.085 0.509 0.179 0.224 0.011 0.012 -0.018 TransDip 0.010 0.013 0.000 0.063 0.017 0.001 0.135 0.284 0.000 Mode: 28 29 30 Frequency: 1480.06 1500.03 1538.69 Force Cnst: 1.3423 1.4317 4.6559 Red. Mass: 1.0400 1.0799 3.3377 IR Active: YES YES YES IR Intens: 8.033 0.482 92.399 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.001 -0.001 -0.050 -0.007 -0.047 0.001 -0.030 -0.010 0.000 C 0.000 -0.001 -0.019 0.008 -0.023 0.000 0.098 0.133 0.000 C 0.000 0.000 0.001 0.022 -0.014 0.000 -0.145 -0.106 0.000 N 0.001 0.000 0.000 0.011 0.032 0.000 0.201 0.169 0.000 C 0.000 0.000 0.000 0.014 -0.028 0.000 0.099 -0.083 0.000 N 0.000 0.000 0.000 0.001 0.010 0.000 0.042 0.048 0.000 H 0.000 0.000 -0.002 -0.006 0.014 0.000 0.017 0.058 0.000 C 0.000 0.000 0.002 -0.004 -0.012 0.000 -0.145 -0.080 0.000 O 0.000 0.000 0.000 -0.002 0.009 0.000 0.030 -0.008 0.000 O 0.000 0.000 0.000 -0.013 0.000 0.000 -0.117 -0.021 0.000 H -0.003 -0.003 0.003 -0.103 -0.064 0.000 -0.628 -0.554 0.000 H -0.002 0.000 0.000 -0.170 0.037 0.000 0.012 -0.165 0.000 H 0.000 0.003 0.706 0.420 -0.125 -0.006 -0.151 0.015 -0.001 H 0.265 0.421 0.048 -0.236 0.439 0.356 0.097 -0.082 -0.098 H -0.275 -0.413 0.039 -0.228 0.445 -0.362 0.098 -0.081 0.100 TransDip 0.000 0.002 0.091 -0.005 0.022 -0.001 -0.226 -0.209 0.000 Mode: 31 32 33 Frequency: 1741.26 1798.16 1812.49 Force Cnst: 11.1882 12.0200 21.0317 Red. Mass: 6.2630 6.3095 10.8661 IR Active: YES YES YES IR Intens: 47.992 1053.426 332.449 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.057 -0.011 0.000 0.006 -0.003 0.000 -0.015 0.008 0.000 C -0.354 0.277 0.000 -0.036 0.042 0.000 0.046 -0.120 0.000 C 0.393 -0.277 -0.001 0.048 -0.010 0.000 -0.018 0.027 0.000 N -0.059 0.078 0.000 -0.115 -0.061 0.000 -0.069 -0.046 0.000 C -0.009 -0.106 0.000 0.518 0.080 0.000 0.281 0.070 0.000 N -0.031 0.035 0.000 -0.133 0.049 0.000 0.009 -0.056 0.000 H -0.018 0.033 0.000 0.511 -0.193 0.000 -0.250 0.045 0.000 C 0.000 0.074 0.000 0.115 -0.169 0.000 -0.353 0.611 -0.001 O 0.037 -0.074 0.000 -0.060 0.093 0.000 0.243 -0.354 0.001 O 0.019 0.017 0.000 -0.266 -0.047 0.000 -0.155 -0.026 0.000 H -0.265 -0.088 -0.001 0.366 0.347 0.000 0.208 0.201 0.001 H -0.602 -0.060 0.001 -0.014 0.004 0.000 0.058 0.008 0.000 H -0.124 0.033 -0.001 -0.043 0.005 0.000 0.144 -0.025 0.000 H 0.162 -0.032 -0.071 0.018 -0.015 -0.010 -0.002 0.063 0.007 H 0.162 -0.031 0.072 0.017 -0.015 0.010 -0.002 0.064 -0.007 TransDip 0.129 -0.180 0.000 1.033 -0.115 0.001 -0.081 0.578 -0.001 Mode: 34 35 36 Frequency: 3060.48 3125.32 3142.94 Force Cnst: 5.7158 6.3348 6.4205 Red. Mass: 1.0357 1.1008 1.1032 IR Active: YES YES YES IR Intens: 21.167 8.892 12.876 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.050 -0.004 -0.001 0.000 0.002 -0.092 0.011 -0.092 -0.001 C 0.001 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 0.000 C 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 N 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 C 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 N 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 H -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 C 0.000 0.001 0.000 0.000 0.000 0.000 0.001 -0.001 0.000 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 H -0.001 0.001 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 H -0.003 -0.006 0.000 0.000 0.000 0.000 -0.005 -0.008 0.000 H 0.114 0.546 -0.002 -0.005 -0.021 -0.016 0.178 0.807 -0.003 H 0.237 -0.247 0.481 0.300 -0.304 0.564 -0.156 0.141 -0.314 H 0.236 -0.247 -0.470 -0.301 0.307 0.553 -0.170 0.157 0.335 TransDip -0.139 -0.048 -0.001 0.002 0.003 -0.095 -0.003 -0.115 -0.001 Mode: 37 38 39 Frequency: 3216.53 3547.62 3643.90 Force Cnst: 6.6686 8.0008 8.4300 Red. Mass: 1.0940 1.0790 1.0776 IR Active: YES YES YES IR Intens: 4.620 108.992 69.263 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 C -0.004 0.004 0.000 -0.001 0.001 0.000 0.000 0.000 0.000 C -0.020 -0.086 0.000 -0.002 -0.001 0.000 0.000 0.000 0.000 N 0.001 0.001 0.000 0.049 -0.056 -0.001 0.000 0.001 0.000 C 0.001 0.001 0.000 0.001 0.001 0.000 -0.001 0.001 0.000 N 0.000 0.000 0.000 0.000 0.000 0.000 -0.026 -0.069 0.000 H 0.000 0.001 0.000 0.001 0.004 0.000 0.358 0.931 0.002 C 0.000 0.001 0.000 0.000 -0.001 0.000 0.001 0.000 0.000 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 H 0.004 -0.014 0.000 -0.652 0.755 0.009 0.002 -0.002 0.000 H 0.264 0.960 0.000 0.005 0.011 0.000 0.000 -0.001 0.000 H 0.005 0.011 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 H 0.001 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 H 0.001 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 TransDip -0.048 -0.049 0.000 -0.208 0.262 0.002 0.095 0.249 0.001