PM3 PRECISE XYZ C -1.725 1 -0.094 1 0.385 1 C -2.355 1 1.075 1 0.74 1 H -1.897 1 1.725 1 1.485 1 C -1.911 1 2.475 1 -0.862 1 C -2.77 1 3.648 1 -0.55 1 H -3.825 1 3.39 1 -0.708 1 H -2.664 1 3.969 1 0.496 1 H -2.538 1 4.512 1 -1.187 1 H -3.427 1 1.219 1 0.601 1 H -2.205 1 1.805 1 -1.681 1 H -0.687 1 -0.339 1 0.633 1 O -0.55 1 2.605 1 -1.015 1 C 0.251 1 3.221 1 -0.085 1 O -0.206 1 3.648 1 0.955 1 C 1.689 1 3.257 1 -0.527 1 H 2.324 1 3.734 1 0.231 1 H 2.072 1 2.242 1 -0.699 1 H 1.798 1 3.819 1 -1.463 1 O -2.482 1 -0.978 1 -0.354 1 C -1.892 1 -2.096 1 -0.895 1 O -0.703 1 -2.293 1 -0.752 1 C -2.882 1 -2.952 1 -1.632 1 H -2.396 1 -3.836 1 -2.063 1 H -3.679 1 -3.297 1 -0.96 1 H -3.354 1 -2.392 1 -2.45 1 Bond info. 1 2 2 1 11 1 1 19 1 2 3 1 2 9 1 4 5 1 4 10 1 4 12 1 5 6 1 5 7 1 5 8 1 12 13 1 13 14 2 13 15 1 15 16 1 15 17 1 15 18 1 19 20 1 20 21 2 20 22 1 22 23 1 22 24 1 22 25 1 Root No. 1 2 3 4 5 6 7 8 -540.8 12.9 17.7 38.6 43.9 49.0 54.4 87.1 1 0.0143 0.0238 -0.0088 -0.0008 0.0040 -0.0058 -0.0090 -0.0037 2 0.0066 -0.0043 0.0003 -0.0142 -0.0006 -0.0117 0.0066 0.0261 3 -0.0265 -0.0080 0.0120 0.0149 -0.0088 0.0244 0.0146 0.0272 4 -0.0884 0.0238 -0.0088 -0.0007 0.0039 -0.0057 -0.0089 -0.0043 5 0.0422 -0.0235 0.0071 -0.0174 -0.0042 -0.0113 0.0141 0.0350 6 -0.2431 -0.0091 0.0014 0.0117 -0.0017 0.0155 0.0047 0.0143 7 0.0020 0.0365 -0.0136 0.0010 0.0066 -0.0066 -0.0143 -0.0073 8 -0.0155 -0.0306 0.0098 -0.0183 -0.0057 -0.0106 0.0172 0.0364 9 0.0999 -0.0189 -0.0006 0.0045 -0.0014 0.0135 0.0104 0.0308 10 0.0634 0.0217 0.0104 0.0129 -0.0086 0.0202 0.0084 -0.0027 11 -0.0418 -0.0113 0.0019 0.0013 0.0008 -0.0007 -0.0033 -0.0154 12 0.1917 -0.0061 -0.0051 0.0114 0.0029 0.0102 -0.0036 0.0086 13 0.0244 0.0257 0.0110 0.0141 -0.0089 0.0212 0.0078 -0.0066 14 -0.0028 0.0156 0.0112 0.0125 -0.0048 0.0123 -0.0022 -0.0399 15 0.0237 0.0008 -0.0181 0.0040 0.0105 -0.0045 -0.0141 0.0020 16 -0.0108 0.0450 0.0124 0.0186 -0.0096 0.0239 0.0044 -0.0248 17 0.0047 0.0243 0.0146 0.0161 -0.0025 0.0118 -0.0102 -0.0075 18 -0.0043 -0.0066 -0.0236 -0.0005 0.0062 -0.0024 -0.0012 -0.0636 19 -0.0406 0.0154 0.0013 0.0061 -0.0021 0.0083 0.0008 0.0159 20 0.0125 0.0292 0.0164 0.0181 -0.0034 0.0140 -0.0101 -0.0119 21 -0.0129 0.0116 -0.0193 0.0052 0.0187 -0.0135 -0.0322 0.0642 22 0.1089 0.0204 0.0198 0.0187 -0.0154 0.0321 0.0178 -0.0155 23 -0.0022 0.0141 0.0104 0.0118 -0.0130 0.0212 0.0151 -0.1229 24 -0.0145 0.0032 -0.0223 0.0019 0.0131 -0.0091 -0.0178 0.0015 25 -0.0130 0.0117 -0.0072 -0.0039 0.0033 -0.0080 -0.0063 -0.0021 26 -0.0147 -0.0349 0.0106 -0.0205 -0.0067 -0.0098 0.0209 0.0445 27 0.0378 -0.0012 -0.0047 0.0140 0.0032 0.0086 -0.0074 -0.0051 28 -0.0265 0.0374 0.0168 0.0204 -0.0125 0.0294 0.0099 -0.0163 29 0.0043 -0.0233 -0.0026 -0.0030 0.0035 -0.0059 -0.0043 -0.0067 30 -0.0407 -0.0092 -0.0039 0.0199 0.0017 0.0208 -0.0029 -0.0018 31 -0.0045 0.0365 -0.0114 0.0021 0.0051 -0.0042 -0.0124 -0.0104 32 -0.0119 0.0067 -0.0021 -0.0121 0.0011 -0.0136 0.0012 0.0162 33 0.0073 -0.0166 0.0142 0.0147 -0.0127 0.0374 0.0270 0.0478 34 -0.0043 0.0014 0.0117 0.0125 -0.0072 0.0198 0.0080 0.0205 35 0.0028 -0.0219 -0.0056 0.0012 0.0041 -0.0013 -0.0051 -0.0171 36 0.0296 -0.0076 0.0042 0.0114 0.0003 0.0106 -0.0021 0.0268 37 0.0066 -0.0273 0.0053 0.0009 -0.0025 0.0038 0.0053 -0.0082 38 0.0043 -0.0132 -0.0037 0.0049 0.0028 0.0037 -0.0044 -0.0082 39 0.0078 -0.0104 0.0087 -0.0005 -0.0017 -0.0036 0.0000 -0.0169 40 0.0010 -0.0357 -0.0046 -0.0217 -0.0156 0.0041 0.0424 -0.0315 41 -0.0024 0.0032 0.0055 0.0111 0.0028 0.0045 -0.0124 -0.0103 42 0.0009 -0.0107 0.0029 -0.0217 -0.0160 -0.0029 0.0362 -0.0436 43 -0.0014 -0.0454 0.0117 0.0190 0.0207 -0.0132 -0.0401 -0.0071 44 0.0049 -0.0270 -0.0141 0.0002 0.0011 0.0078 0.0050 0.0051 45 0.0002 -0.0128 0.0212 0.0160 0.0161 -0.0189 -0.0394 -0.0264 46 -0.0041 -0.0713 0.0106 -0.0300 -0.0632 0.0211 -0.1749 -0.0015 47 0.0056 -0.0194 -0.0137 0.0144 0.0254 -0.0021 0.0440 0.0035 48 -0.0012 -0.0177 0.0289 -0.0304 -0.0675 0.0140 -0.1617 -0.0352 49 -0.0009 -0.0448 0.0106 0.0106 0.0073 -0.0063 -0.0473 -0.0062 50 0.0017 -0.0544 -0.0134 -0.0549 -0.0944 0.0462 -0.1512 0.0092 51 -0.0029 -0.0111 0.0280 0.0779 0.1163 -0.0688 0.0349 -0.0327 52 -0.0034 -0.0341 0.0186 0.0942 0.1441 -0.0721 0.0773 -0.0154 53 0.0075 -0.0183 -0.0232 0.0365 0.0691 -0.0163 0.1266 0.0143 54 0.0019 -0.0114 0.0163 0.0166 0.0205 -0.0176 -0.0124 -0.0212 55 -0.0080 0.0061 -0.0037 -0.0044 0.0019 -0.0081 -0.0038 0.0078 56 -0.0099 0.0016 -0.0052 -0.0133 0.0016 -0.0080 0.0051 0.0240 57 -0.0015 0.0049 0.0257 0.0190 -0.0142 0.0129 0.0101 0.0120 58 -0.0009 0.0052 -0.0082 -0.0089 0.0036 -0.0108 -0.0043 0.0092 59 -0.0003 0.0209 0.0011 -0.0003 -0.0005 -0.0017 0.0005 0.0069 60 0.0001 0.0152 -0.0122 -0.0114 -0.0004 -0.0060 0.0010 0.0032 61 -0.0006 0.0202 -0.0221 -0.0084 0.0080 -0.0076 -0.0106 -0.0061 62 0.0009 0.0331 0.0200 0.0060 -0.0059 -0.0078 -0.0009 -0.0017 63 0.0005 0.0122 -0.0828 -0.0259 0.0207 0.0148 -0.0068 -0.0028 64 -0.0023 -0.0159 0.0052 -0.0146 -0.0002 -0.0173 0.0036 0.0328 65 -0.0008 0.0242 -0.0180 0.0053 0.0034 0.0118 -0.0020 -0.0002 66 0.0008 0.0298 0.0427 -0.0254 -0.0104 -0.0485 0.0006 -0.0002 67 -0.0022 -0.0178 -0.0108 -0.0011 -0.0152 -0.0329 0.0063 0.0345 68 -0.0005 0.0430 0.0139 -0.0224 0.0384 0.0468 -0.0132 -0.0193 69 0.0008 0.0275 -0.0741 0.0733 -0.1167 -0.1591 0.0161 -0.0008 70 -0.0024 -0.0162 0.1210 -0.1102 0.0993 0.0831 -0.0099 0.0372 71 -0.0006 0.0073 -0.1111 0.0634 -0.0400 -0.0063 0.0075 0.0070 72 0.0007 0.0335 0.0908 -0.0609 0.0228 -0.0208 -0.0047 -0.0008 73 -0.0023 -0.0300 -0.0831 0.0614 -0.0861 -0.1063 0.0203 0.0458 74 -0.0011 0.0243 0.0259 -0.0173 0.0118 0.0031 -0.0019 0.0063 75 0.0003 0.0408 0.1623 -0.1102 0.0650 0.0086 -0.0118 -0.0023