---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 2.632027 0.712563 -0.001346 2 C 1.149784 0.488733 -0.000812 3 C 0.235999 1.480309 0.000986 4 N -1.117279 1.237815 0.001722 5 C -1.671231 -0.031716 0.000531 6 N -0.725783 -1.037858 0.001865 7 H -1.075646 -2.002897 0.009684 8 C 0.656274 -0.887992 0.000446 9 O 1.392318 -1.873118 -0.000507 10 O -2.870946 -0.224563 -0.003643 11 H -1.782559 1.997488 0.001919 12 H 0.516696 2.528554 0.002071 13 H 2.866743 1.781276 0.002662 14 H 3.094601 0.249399 0.876066 15 H 3.093503 0.256551 -0.883135 ---------------------------------------------------- ********************************************************************** ** ** ** 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: 114.78 157.22 166.73 Force Cnst: 0.0334 0.0161 0.1309 Red. Mass: 4.3081 1.1052 7.9949 IR Active: YES YES YES IR Intens: 0.001 0.201 0.895 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.000 0.000 0.281 0.000 0.001 0.015 0.000 0.000 0.066 C 0.000 0.000 -0.007 0.000 0.000 0.017 0.000 0.000 0.060 C 0.000 0.000 -0.132 0.000 0.000 -0.017 0.000 0.000 -0.037 N 0.000 0.000 -0.236 0.000 0.000 -0.064 0.000 0.000 -0.084 C 0.000 0.000 0.026 0.000 0.000 -0.005 0.000 0.000 0.062 N 0.000 0.000 -0.057 0.000 0.000 -0.011 0.000 0.001 0.567 H 0.000 0.001 0.012 0.000 0.000 0.009 0.000 0.001 0.496 C 0.000 0.000 -0.081 0.000 0.000 0.002 0.000 0.000 0.028 O 0.000 0.000 -0.134 0.000 -0.001 0.014 -0.001 0.000 -0.354 O -0.001 0.000 0.274 0.000 0.000 0.045 0.001 -0.001 -0.214 H 0.000 0.000 -0.167 0.000 0.000 -0.035 0.000 0.000 -0.419 H 0.000 0.000 -0.136 0.000 0.000 -0.014 0.000 0.000 -0.114 H 0.000 0.000 0.097 -0.001 -0.001 0.582 0.000 -0.001 0.182 H -0.213 0.208 0.506 0.069 -0.489 -0.284 0.008 -0.095 0.012 H 0.214 -0.210 0.504 -0.067 0.496 -0.280 -0.009 0.095 0.013 TransDip 0.001 0.000 -0.001 0.000 0.001 -0.014 0.000 0.000 0.030 Mode: 4 5 6 Frequency: 289.20 303.51 404.16 Force Cnst: 0.1522 0.2232 1.0815 Red. Mass: 3.0891 4.1121 11.2378 IR Active: YES YES YES IR Intens: 2.450 0.023 23.005 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.013 0.308 0.002 0.000 0.006 -0.140 -0.168 -0.004 0.001 C 0.038 -0.082 -0.005 0.001 -0.002 0.350 -0.113 -0.107 0.014 C 0.035 -0.086 -0.003 0.001 -0.002 0.184 -0.037 -0.089 -0.016 N 0.043 -0.012 0.004 0.001 0.000 -0.257 0.050 -0.163 0.009 C 0.008 0.012 0.001 0.000 0.000 -0.067 -0.017 -0.091 0.003 N -0.013 -0.012 0.001 0.000 0.000 -0.043 -0.081 -0.286 -0.005 H -0.040 -0.002 0.001 -0.002 0.000 -0.076 -0.092 -0.285 -0.010 C 0.018 -0.098 -0.002 0.001 -0.002 0.103 0.012 -0.111 0.009 O -0.091 -0.180 0.001 -0.002 -0.004 -0.063 0.434 0.200 -0.006 O -0.002 0.081 -0.001 -0.001 0.001 0.063 -0.121 0.525 -0.001 H 0.073 0.014 0.001 0.002 0.000 -0.080 -0.029 -0.233 -0.023 H 0.078 -0.098 -0.003 0.001 -0.002 0.167 -0.038 -0.091 -0.049 H -0.373 0.389 0.001 -0.005 0.009 -0.484 -0.300 0.026 0.001 H 0.144 0.488 0.015 0.373 0.195 -0.239 -0.104 0.053 -0.004 H 0.155 0.482 0.000 -0.368 -0.177 -0.240 -0.121 0.055 -0.004 TransDip 0.029 0.041 0.000 0.001 0.001 0.005 -0.062 -0.141 -0.004 Mode: 7 8 9 Frequency: 406.67 469.42 555.73 Force Cnst: 0.3004 0.8665 1.4597 Red. Mass: 3.0832 6.6742 8.0223 IR Active: YES YES YES IR Intens: 18.254 17.518 6.749 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.003 0.000 -0.016 0.369 0.054 0.000 0.094 -0.028 0.000 C -0.002 -0.002 -0.219 0.248 0.089 -0.001 0.070 -0.173 0.000 C 0.000 -0.002 0.258 0.051 -0.084 0.000 -0.050 -0.243 0.000 N 0.001 -0.003 -0.167 0.033 -0.233 0.001 -0.183 0.181 0.001 C 0.000 -0.001 -0.051 -0.205 -0.150 0.000 -0.246 0.206 -0.001 N -0.001 -0.005 0.095 -0.082 -0.015 0.001 0.020 0.269 0.001 H -0.001 -0.003 0.277 0.187 -0.113 0.001 -0.144 0.327 -0.002 C 0.000 -0.002 -0.136 -0.016 0.166 0.000 0.177 -0.121 0.000 O 0.008 0.004 0.079 -0.108 0.120 0.000 0.312 -0.056 0.000 O -0.002 0.009 0.015 -0.260 0.052 -0.001 -0.225 -0.098 0.000 H 0.000 -0.004 0.299 0.103 -0.171 -0.001 0.091 0.424 0.004 H 0.000 -0.002 0.787 -0.187 -0.018 0.001 0.116 -0.288 -0.002 H -0.006 0.000 0.003 0.398 0.049 -0.001 0.005 -0.009 0.000 H -0.124 0.002 0.051 0.348 0.042 0.004 0.130 0.009 0.001 H 0.121 -0.001 0.051 0.350 0.041 -0.003 0.129 0.009 -0.001 TransDip -0.002 -0.004 0.137 0.126 -0.047 0.000 -0.018 0.081 0.000 Mode: 10 11 12 Frequency: 577.37 618.47 753.61 Force Cnst: 0.2181 1.1385 1.9034 Red. Mass: 1.1103 5.0520 5.6885 IR Active: YES YES YES IR Intens: 88.386 1.178 4.279 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.000 0.000 0.004 -0.050 0.026 0.000 0.241 0.060 0.001 C 0.000 0.000 0.011 0.009 -0.157 0.000 -0.014 0.135 0.006 C 0.000 0.000 -0.054 0.233 -0.051 0.000 0.019 0.295 -0.004 N 0.000 0.000 -0.040 0.183 0.048 0.001 -0.070 0.176 0.007 C 0.000 0.000 -0.015 -0.032 0.069 0.000 -0.034 0.032 -0.019 N 0.000 0.000 0.024 -0.196 -0.045 -0.001 -0.179 -0.252 0.002 H 0.000 -0.001 -0.084 -0.336 0.007 0.002 -0.448 -0.163 0.068 C 0.000 0.000 0.051 -0.226 0.003 0.001 -0.064 -0.217 -0.009 O 0.000 0.000 -0.018 0.040 0.241 0.000 0.126 -0.126 0.001 O 0.000 0.000 -0.017 0.011 -0.200 0.000 -0.030 -0.055 0.004 H 0.000 0.000 0.982 0.336 0.181 -0.002 -0.183 0.086 0.010 H 0.000 0.000 -0.134 0.371 -0.089 0.000 -0.010 0.314 -0.002 H 0.000 0.000 0.016 -0.407 0.108 0.000 0.402 0.029 -0.002 H -0.019 -0.002 0.014 0.097 0.202 0.012 0.202 0.006 -0.005 H 0.019 0.002 0.014 0.096 0.202 -0.012 0.190 0.004 0.001 TransDip -0.001 0.000 0.301 -0.030 -0.017 0.000 -0.031 -0.058 0.003 Mode: 13 14 15 Frequency: 755.74 774.95 814.03 Force Cnst: 1.4079 1.5758 0.5896 Red. Mass: 4.1839 4.4534 1.5102 IR Active: YES YES YES IR Intens: 2.809 15.998 143.983 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.009 0.002 -0.019 0.001 0.000 -0.037 0.008 0.000 -0.007 C -0.001 0.005 -0.111 -0.001 0.002 -0.196 0.000 -0.004 -0.042 C 0.000 0.010 0.069 0.001 0.003 0.089 -0.008 -0.011 0.032 N -0.003 0.007 -0.152 0.000 0.001 0.033 -0.008 0.001 -0.011 C -0.002 0.001 0.443 0.000 0.000 -0.271 0.006 0.002 0.049 N -0.007 -0.009 -0.077 -0.001 -0.001 0.032 -0.001 -0.001 -0.116 H -0.017 -0.012 -0.825 -0.008 -0.004 -0.676 -0.005 0.009 0.970 C -0.002 -0.008 0.142 0.000 -0.002 0.403 -0.004 0.002 0.137 O 0.005 -0.004 -0.023 0.001 -0.001 -0.103 -0.003 0.006 -0.053 O 0.000 -0.002 -0.119 -0.001 0.000 0.095 0.009 0.002 -0.027 H -0.007 0.004 -0.114 -0.001 -0.001 -0.276 -0.010 0.000 0.032 H 0.000 0.011 0.047 0.000 0.004 0.046 -0.007 -0.011 -0.068 H 0.015 0.001 0.038 0.002 0.000 0.115 0.001 0.001 0.038 H -0.094 -0.015 0.027 -0.254 -0.036 0.080 -0.054 -0.007 0.023 H 0.111 0.016 0.028 0.257 0.036 0.081 0.074 0.013 0.022 TransDip -0.001 -0.003 0.054 0.000 -0.001 -0.128 -0.003 0.002 0.384 Mode: 16 17 18 Frequency: 819.43 931.09 990.89 Force Cnst: 2.4401 0.6918 1.5085 Red. Mass: 6.1679 1.3545 2.6077 IR Active: YES YES YES IR Intens: 5.008 16.918 7.369 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.260 -0.001 0.001 0.000 0.000 0.029 0.016 -0.083 0.000 C 0.000 -0.113 0.006 0.000 0.000 0.009 -0.002 -0.074 0.000 C -0.228 -0.259 -0.004 0.000 0.000 -0.160 0.032 0.016 0.000 N -0.232 0.053 0.002 0.000 0.000 0.019 -0.078 0.203 0.000 C 0.183 0.062 -0.009 0.000 0.000 0.014 -0.032 -0.095 -0.001 N -0.072 -0.040 0.017 0.000 0.000 -0.012 0.122 -0.149 0.000 H -0.283 0.040 -0.138 0.000 0.000 0.019 0.526 -0.302 -0.002 C -0.147 0.007 -0.018 0.000 0.000 0.061 0.040 0.082 0.000 O -0.047 0.149 0.007 0.000 0.000 -0.016 -0.066 0.037 0.000 O 0.265 0.068 0.005 0.000 0.000 -0.003 -0.063 0.017 0.000 H -0.328 -0.031 -0.004 0.000 0.000 0.006 -0.074 0.219 -0.001 H -0.195 -0.275 0.010 0.001 -0.001 0.951 0.358 -0.065 0.000 H 0.088 0.043 -0.006 0.001 0.000 -0.090 -0.418 0.018 0.000 H 0.344 0.103 0.010 0.158 0.006 -0.055 0.196 0.179 0.040 H 0.326 0.100 -0.016 -0.159 -0.006 -0.054 0.195 0.179 -0.039 TransDip -0.062 -0.023 -0.027 0.001 0.000 0.132 -0.081 -0.032 -0.001 Mode: 19 20 21 Frequency: 1043.33 1088.79 1198.91 Force Cnst: 1.0386 1.0033 1.8064 Red. Mass: 1.6194 1.4365 2.1330 IR Active: YES YES YES IR Intens: 2.233 2.444 13.290 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.044 0.132 0.000 0.000 0.000 -0.151 0.049 0.084 0.000 C 0.029 0.022 0.000 0.000 0.000 0.121 -0.098 -0.126 0.000 C 0.003 -0.121 0.000 0.000 0.000 -0.036 0.109 0.080 0.000 N 0.008 0.081 0.000 0.000 0.000 -0.003 -0.072 -0.051 0.000 C -0.009 0.002 0.000 0.000 0.000 0.007 0.005 -0.020 0.000 N -0.004 -0.095 0.000 0.000 0.000 0.000 0.092 0.087 0.000 H 0.083 -0.130 -0.002 0.000 0.000 0.014 0.256 0.033 0.002 C 0.013 0.024 0.000 0.000 0.000 -0.020 -0.117 -0.068 0.000 O -0.025 0.016 0.000 0.000 0.000 0.005 0.006 0.030 0.000 O 0.000 -0.004 0.000 0.000 0.000 -0.001 -0.024 0.014 0.000 H 0.166 0.219 0.000 0.001 0.000 -0.018 -0.474 -0.392 0.000 H 0.201 -0.181 -0.001 0.000 -0.001 0.239 0.531 -0.031 0.000 H 0.628 -0.025 0.000 -0.001 -0.001 0.318 0.376 0.011 0.001 H -0.320 -0.288 -0.072 -0.606 0.004 0.182 -0.026 -0.110 -0.059 H -0.318 -0.288 0.070 0.607 -0.004 0.181 -0.024 -0.111 0.059 TransDip 0.004 -0.048 -0.001 0.000 0.000 0.050 0.048 -0.106 0.001 Mode: 22 23 24 Frequency: 1245.60 1276.84 1409.59 Force Cnst: 2.0383 3.3271 2.2658 Red. Mass: 2.2297 3.4637 1.9355 IR Active: YES YES YES IR Intens: 115.310 1.193 12.942 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.088 -0.020 0.000 -0.075 -0.007 0.000 0.021 -0.056 0.000 C 0.185 0.047 0.000 0.226 0.066 0.000 -0.057 0.186 0.000 C 0.099 -0.007 0.000 0.141 -0.029 0.000 -0.040 -0.044 0.000 N -0.124 0.010 0.000 -0.139 -0.052 0.000 -0.019 -0.108 0.000 C 0.034 -0.067 0.000 -0.040 0.225 0.000 -0.025 0.132 0.000 N -0.118 0.004 0.000 0.121 -0.085 0.000 0.053 -0.046 0.000 H -0.445 0.124 -0.001 0.409 -0.194 -0.001 -0.043 -0.013 0.000 C 0.109 0.056 0.000 -0.167 -0.098 0.000 -0.030 -0.020 0.000 O -0.005 -0.008 0.000 0.002 0.013 0.000 0.001 -0.015 0.000 O 0.021 0.010 0.000 0.010 -0.001 0.000 0.005 -0.007 0.000 H -0.517 -0.318 0.000 -0.143 -0.049 0.001 0.209 0.078 0.000 H 0.479 -0.103 -0.001 -0.625 0.180 0.001 0.826 -0.288 -0.001 H -0.195 -0.003 0.000 -0.259 0.023 0.000 -0.063 -0.024 -0.001 H -0.129 -0.018 0.019 -0.171 -0.059 0.018 0.036 0.185 0.112 H -0.129 -0.018 -0.019 -0.171 -0.058 -0.019 0.036 0.187 -0.111 TransDip 0.310 -0.150 0.000 0.012 0.033 0.000 0.059 0.099 0.000 Mode: 25 26 27 Frequency: 1450.54 1458.94 1468.56 Force Cnst: 2.0862 1.6376 3.7171 Red. Mass: 1.6828 1.3058 2.9253 IR Active: YES YES YES IR Intens: 5.999 14.714 63.747 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.015 -0.009 0.000 -0.140 -0.019 0.000 0.082 0.018 0.000 C -0.004 0.008 0.000 0.010 -0.006 0.000 -0.104 -0.086 0.000 C -0.047 -0.018 0.000 0.009 -0.006 0.000 -0.011 -0.019 0.000 N 0.061 0.011 0.000 0.001 -0.009 0.000 0.095 -0.007 0.000 C -0.028 0.070 -0.001 -0.007 0.061 0.000 0.008 0.237 0.000 N -0.165 0.027 0.000 -0.006 -0.029 0.000 0.064 -0.138 0.000 H 0.813 -0.332 0.001 0.002 -0.034 0.000 -0.404 0.026 -0.001 C 0.012 0.058 0.000 0.039 0.013 0.000 0.167 0.084 -0.001 O 0.050 -0.057 0.000 -0.013 0.008 0.000 -0.066 0.034 0.000 O 0.050 -0.017 0.000 -0.003 -0.009 0.000 -0.082 -0.045 0.000 H -0.276 -0.280 0.000 -0.103 -0.098 0.000 -0.509 -0.528 0.000 H 0.085 -0.059 0.000 -0.055 0.007 0.000 -0.177 0.013 0.000 H -0.052 0.007 0.000 0.505 -0.151 -0.003 -0.153 0.064 0.003 H -0.047 0.013 0.041 0.507 0.151 -0.235 -0.158 -0.089 0.065 H -0.047 0.014 -0.041 0.508 0.151 0.235 -0.160 -0.091 -0.065 TransDip -0.007 0.078 0.000 0.092 0.082 0.000 0.083 0.242 0.000 Mode: 28 29 30 Frequency: 1510.52 1526.14 1551.36 Force Cnst: 1.4005 1.5361 4.6733 Red. Mass: 1.0418 1.1194 3.2957 IR Active: YES YES YES IR Intens: 7.384 4.321 145.359 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.000 0.001 -0.053 -0.010 -0.053 -0.001 -0.027 0.000 0.000 C 0.000 0.000 -0.017 0.012 0.004 0.000 0.087 0.161 0.000 C 0.000 0.000 0.000 0.008 -0.028 0.000 -0.139 -0.109 0.000 N 0.000 0.000 0.000 0.029 0.041 0.000 0.190 0.148 0.000 C 0.000 0.000 0.000 0.015 -0.029 0.000 0.063 -0.078 0.000 N 0.000 0.000 0.000 0.014 0.011 0.000 0.090 0.039 0.000 H 0.001 0.000 -0.003 -0.024 0.026 0.000 -0.104 0.111 0.001 C 0.000 0.000 0.002 -0.020 -0.026 0.000 -0.164 -0.104 0.000 O 0.000 0.000 0.000 -0.001 0.010 0.000 0.022 0.002 0.000 O 0.000 0.000 0.000 -0.020 -0.001 0.000 -0.102 -0.014 0.000 H 0.002 0.001 0.003 -0.141 -0.103 0.000 -0.516 -0.462 0.000 H 0.002 0.000 0.001 -0.134 0.005 0.000 0.068 -0.182 0.000 H -0.002 -0.002 0.712 0.412 -0.127 0.005 -0.260 0.046 0.001 H 0.264 0.415 0.044 -0.211 0.455 0.359 0.167 -0.187 -0.192 H -0.257 -0.421 0.048 -0.216 0.450 -0.354 0.166 -0.189 0.190 TransDip 0.001 0.000 0.087 -0.064 -0.017 0.001 -0.298 -0.245 0.000 Mode: 31 32 33 Frequency: 1746.44 1785.01 1879.77 Force Cnst: 11.6840 15.1455 17.0620 Red. Mass: 6.5018 8.0678 8.1954 IR Active: YES YES YES IR Intens: 0.292 523.051 756.160 Raman Active: YES YES YES X Y Z X Y Z X Y Z C 0.052 -0.008 0.000 -0.034 0.012 0.000 0.000 0.000 0.000 C -0.332 0.236 0.000 0.166 -0.206 0.000 -0.014 0.002 0.000 C 0.380 -0.262 -0.001 -0.166 0.113 0.000 0.031 -0.005 0.000 N -0.069 0.065 0.000 0.019 -0.030 0.000 -0.113 -0.053 0.000 C -0.006 -0.085 0.000 0.007 0.051 0.000 0.653 0.089 0.002 N -0.001 0.008 0.000 0.109 -0.081 0.000 -0.125 0.030 0.000 H -0.171 0.074 0.000 -0.507 0.145 0.000 0.399 -0.154 0.000 C -0.090 0.221 0.000 -0.336 0.496 0.000 0.000 0.025 0.000 O 0.092 -0.152 0.000 0.191 -0.265 0.000 0.016 -0.018 0.000 O 0.015 0.015 0.000 -0.023 -0.006 0.000 -0.358 -0.057 -0.001 H -0.246 -0.073 0.000 0.087 0.030 0.000 0.334 0.323 0.000 H -0.583 -0.058 0.001 0.235 0.027 0.000 -0.008 0.002 0.000 H -0.085 0.026 0.000 0.190 -0.036 0.000 0.005 -0.004 0.000 H 0.161 -0.017 -0.071 -0.056 0.076 0.034 0.014 0.005 -0.007 H 0.160 -0.017 0.070 -0.056 0.076 -0.033 0.014 0.005 0.007 TransDip 0.005 -0.017 0.000 -0.477 0.556 0.000 0.875 0.095 0.002 Mode: 34 35 36 Frequency: 3077.42 3152.58 3161.55 Force Cnst: 5.7782 6.4528 6.5002 Red. Mass: 1.0355 1.1020 1.1038 IR Active: YES YES YES IR Intens: 22.562 9.660 13.720 Raman Active: YES YES YES X Y Z X Y Z X Y Z C -0.049 -0.009 0.000 0.000 -0.002 -0.093 0.014 -0.092 0.002 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 -0.001 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 -0.004 -0.007 0.000 H 0.119 0.582 0.002 0.004 0.018 -0.015 0.169 0.781 0.003 H 0.228 -0.241 0.458 0.296 -0.304 0.553 -0.180 0.169 -0.357 H 0.229 -0.239 -0.463 -0.301 0.305 0.567 -0.167 0.153 0.336 TransDip -0.143 -0.051 0.000 0.000 -0.002 -0.100 -0.001 -0.119 0.001 Mode: 37 38 39 Frequency: 3236.73 3506.68 3686.34 Force Cnst: 6.7547 7.8097 8.6381 Red. Mass: 1.0943 1.0779 1.0789 IR Active: YES YES YES IR Intens: 5.910 72.762 105.414 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 0.000 0.000 0.000 -0.001 0.001 0.000 C -0.020 -0.086 0.000 0.000 0.000 0.000 -0.002 -0.001 0.000 N 0.001 0.001 0.000 0.000 0.001 0.000 0.048 -0.056 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 -0.025 -0.069 0.001 0.000 0.000 0.000 H 0.001 0.001 0.000 0.343 0.936 -0.007 0.000 -0.001 0.000 C 0.000 0.001 0.000 0.001 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 O 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 H 0.001 -0.012 0.000 -0.001 0.002 0.000 -0.648 0.758 0.000 H 0.257 0.962 0.001 0.000 -0.001 0.000 0.004 0.008 0.000 H 0.005 0.009 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 H 0.001 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 TransDip -0.048 -0.061 0.000 0.091 0.257 -0.002 -0.199 0.262 0.000