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164.15650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 73.4506 86.8499 88.9794 131.8814 158.8009 223.4580 261.2456 273.5498 315.1361 324.2228 358.8668 410.5303 439.2186 483.0787 514.2146 591.2897 646.2600 707.3672 740.3383 800.5438 823.3035 856.6178 875.3662 928.9604 936.7867 970.0747 1021.9157 1024.8963 1043.6985 1048.8065 1051.2988 1068.6609 1086.2244 1115.9247 1121.4277 1137.2271 1153.1615 1170.7861 1203.7987 1216.9014 1237.6754 1262.9064 1298.0107 1341.2649 1360.4413 1384.2740 1394.1549 1400.5252 1405.4607 1411.8662 1423.1235 1451.5029 1453.4075 1461.0774 1480.7131 1494.9604 1518.1260 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0.0764 0.0497 0.0783 0.1844 0.1266 0.1666 0.2143 0.2769 0.2811 0.3715 0.8028 0.6904 1.0342 0.5616 0.4183 1.2247 1.3553 0.5364 0.7574 0.7018 1.1030 1.3033 1.3949 1.0441 1.6573 1.5569 0.9023 1.0413 1.9248 1.3509 1.1814 0.9057 1.3001 1.6116 1.0533 1.8629 1.6237 2.4860 1.6011 1.7627 1.5514 1.5916 1.9924 1.6097 1.6557 1.5946 1.5906 1.8132 1.6365 1.9231 2.4938 2.3237 2.1544 1.9799 1.8738 1.6998 1.6980 1.6836 1.6601 1.7650 1.7409 1.7682 1.7838 1.8524 9.0055 6.2928 6.2548 6.6450 6.3893 6.4397 6.4198 6.4595 6.5069 6.5674 6.7728 6.8221 6.8646 6.8569 6.9016 6.9176 6.9395 6.9683 6.9733 7.0183 7.6469 0.0014 0.0156 0.0106 0.0030 0.0038 0.1869 0.0123 0.1268 0.0276 0.0662 0.1992 0.3300 0.0086 0.1290 0.0748 0.0497 1.3872 0.2790 7.0233 1.1133 0.2052 0.9460 0.1085 0.1735 0.1543 1.5716 0.2715 1.3926 0.0671 1.3096 1.2302 43.3823 0.7391 0.2615 0.2738 0.6398 8.4658 2.5345 0.6249 0.6025 1.8199 0.8610 0.6960 0.3684 0.5917 2.4766 0.3585 0.3278 1.8150 3.3492 0.2994 0.0183 2.5928 0.6311 0.1348 2.2889 1.4991 0.0450 1.1802 1.5175 0.0109 0.5752 0.6034 5.2037 2.5106 0.2010 1.9132 1.3658 0.0603 14.6412 20.8554 71.8933 7.4117 6.4298 15.7197 56.6161 78.6753 64.7191 6.6821 23.8498 1.9895 21.3250 10.7883 54.1873 123.2613 33.8071 120.7312 30.4663 14.5414 26.1083 2.6076 0.3489 1.8562 2.4807 0.1013 1.1216 0.6617 3.9403 5.2709 0.1428 0.7684 5.0788 0.2982 0.8679 1.0523 2.0812 1.2948 2.5516 6.9676 0.3856 15.1563 2.7314 0.0891 4.9751 0.6050 10.1028 1.9257 4.2714 0.3317 14.3862 3.2487 1.4348 2.0981 8.8692 13.2320 5.5839 2.7584 5.0366 11.6560 5.5038 8.0611 10.0589 1.5587 0.4595 0.9042 8.5604 5.6703 7.0020 3.1721 7.7692 6.9993 19.2525 5.4431 5.6149 3.2742 2.2246 0.5030 0.9703 1.3387 23.2583 19.2020 24.2145 6.7349 19.4087 14.8582 6.3815 1.7391 6.2621 1.5255 53.3591 31.6538 68.6365 57.9726 92.7771 55.5560 21.9707 33.8587 38.2431 231.3811 55.0807 24.8802 39.0266 61.7826 102.2717 30.8880 54.0385 108.3796 54.0021 141.0757 77.8840 0.7500 0.7499 0.7472 0.7500 0.7104 0.6495 0.6759 0.5726 0.1615 0.2682 0.6139 0.4194 0.7113 0.7177 0.3826 0.6955 0.2282 0.3144 0.6868 0.7498 0.0218 0.7493 0.5034 0.0261 0.7283 0.3331 0.6563 0.6292 0.5022 0.3488 0.5930 0.6781 0.4508 0.5502 0.5765 0.7297 0.7211 0.7329 0.4472 0.7464 0.5922 0.7135 0.5428 0.7398 0.7285 0.7199 0.7482 0.6743 0.6721 0.7416 0.7435 0.5707 0.2912 0.3116 0.7011 0.4645 0.2686 0.6045 0.7003 0.3990 0.7468 0.7086 0.7166 0.7500 0.7351 0.7386 0.7391 0.7300 0.7273 0.2178 0.1419 0.0299 0.7443 0.0828 0.7380 0.5206 0.1236 0.1953 0.0475 0.4550 0.4917 0.6206 0.6457 0.6251 0.7487 0.6413 0.6665 0.5312 0.1327 0.6475 0.8571 0.8571 0.8553 0.8571 0.8307 0.7875 0.8066 0.7282 0.2781 0.4229 0.7608 0.5909 0.8313 0.8357 0.5535 0.8204 0.3716 0.4784 0.8143 0.8570 0.0427 0.8567 0.6697 0.0508 0.8428 0.4998 0.7925 0.7724 0.6687 0.5173 0.7445 0.8082 0.6215 0.7098 0.7314 0.8437 0.8380 0.8459 0.6180 0.8548 0.7439 0.8328 0.7037 0.8505 0.8430 0.8371 0.8559 0.8055 0.8039 0.8516 0.8529 0.7267 0.4510 0.4752 0.8243 0.6344 0.4234 0.7535 0.8237 0.5704 0.8551 0.8294 0.8349 0.8571 0.8473 0.8496 0.8500 0.8440 0.8421 0.3578 0.2485 0.0581 0.8534 0.1529 0.8493 0.6848 0.2200 0.3268 0.0906 0.6255 0.6593 0.7659 0.7847 0.7693 0.8563 0.7815 0.7999 0.6938 0.2344 0.7860 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 710.19635 3811.09542 3910.83335 1.00000 -0.00051 -0.00271 0.00061 0.99924 0.03898 0.00269 -0.03898 0.99924 1 0.12196 0.02273 0.02215 2.54119 0.47355 0.46147 105.68 124.96 128.02 189.75 228.48 321.51 375.87 393.58 453.41 466.48 516.33 590.66 631.94 695.04 739.84 850.73 929.82 1017.74 1065.18 1151.80 1184.55 1232.48 1259.46 1336.57 1347.83 1395.72 1470.31 1474.60 1501.65 1509.00 1512.58 1537.56 1562.83 1605.57 1613.48 1636.22 1659.14 1684.50 1732.00 1750.85 1780.74 1817.04 1867.55 1929.78 1957.37 1991.66 2005.88 2015.04 2022.14 2031.36 2047.56 2088.39 2091.13 2102.16 2130.42 2150.91 2184.24 2235.63 2254.09 2297.41 2349.34 2350.71 2359.09 2365.72 2366.55 2370.04 2382.18 2383.40 2419.67 2694.40 4567.28 4597.80 4602.62 4605.52 4610.19 4611.23 4618.20 4635.23 4647.07 4648.22 4662.60 4671.68 4672.55 4690.51 4691.89 4695.76 4708.09 4754.57 4803.56 4906.18 0.315772 0.327268 0.328212 0.278498 -465.728465 -465.716970 -465.716025 -465.765740 1.667449D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CCCC12CCC(CC1)(C2)C=C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 17.854999 16.157205 45.901305 23.658309 7 6 7 |36.858105| |12.460774|36.858105| |7.488779|12.434579|36.858105| |4.842267|7.364826|12.474493|36.858105| |4.145229|5.960722|7.336662|12.322819|36.858105| |3.136393|4.088379|4.970505|7.800913|12.264972|36.858105| |3.062147|3.921705|5.084903|8.321923|7.833804|12.357785|36.858105| |3.137358|4.092256|4.973945|7.821330|6.504869|7.632957|12.298015|36.858105| |4.144098|5.959350|7.337281|12.328383|7.654221|6.470868|7.803513|12.275827|36.858105| |3.708097|4.791747|7.343600|12.373218|8.018354|8.017455|12.357337|8.019756|8.019112|36.858105| |2.500618|3.018970|3.739895|5.115447|4.985197|7.343385|12.688980|7.496027|5.030892|7.375747|36.858105| |2.203364|2.606037|3.097902|4.006090|4.245369|6.302054|7.531534|5.291784|3.892097|5.156043|14.436349|36.858105| |17.534472|8.771136|6.789617|4.491270|4.007063|3.059892|2.945853|2.900765|3.667626|3.605080|2.440324|2.173700|0.500000| |17.534330|8.771100|6.789781|4.490792|3.668005|2.899079|2.944249|3.058528|4.005372|3.604544|2.443699|2.136285|0.301734|0.500000| |17.546227|8.768499|5.458552|4.011576|3.630886|2.815830|2.710538|2.817009|3.629889|3.139924|2.248827|2.011660|0.301668|0.301669|0.500000| |8.874868|17.526833|8.828753|6.735522|6.649173|4.322414|3.849941|3.912086|5.378458|4.460213|2.964743|2.617432|0.210936|0.173089|0.213066|0.500000| |8.874862|17.526935|8.828685|6.733738|5.377927|3.903983|3.846330|4.323921|6.644581|4.459089|2.970716|2.553289|0.173090|0.210929|0.213073|0.303993|0.500000| |6.919458|8.875302|17.490896|8.899219|5.426492|4.194776|4.646147|4.722712|6.740507|6.775498|3.587028|2.937606|0.170161|0.205745|0.141058|0.173681|0.211662|0.500000| |6.921250|8.875348|17.491994|8.899757|6.739553|4.726476|4.651425|4.198984|5.427363|6.777867|3.575939|3.036087|0.205797|0.170231|0.141075|0.211611|0.173683|0.303912|0.500000| |4.241346|5.752405|6.983847|8.748909|17.538235|8.708577|6.008641|4.846459|5.533222|6.760357|4.321346|3.847502|0.120175|0.101998|0.102511|0.186360|0.134264|0.141908|0.208574|0.500000| |4.178577|6.121216|6.279355|8.664186|17.565075|8.625476|5.956940|5.799677|7.128072|5.719883|4.140738|3.660804|0.109173|0.100537|0.105723|0.206978|0.161661|0.132670|0.154460|0.303131|0.500000| |2.883456|3.594829|4.344436|6.018303|8.721949|17.566810|8.769100|5.523100|4.839906|6.795726|6.903623|6.712758|0.080291|0.074095|0.072125|0.106279|0.093104|0.103409|0.122436|0.228306|0.180548|0.500000| |2.837232|3.638745|4.112380|5.917803|8.605919|17.559928|8.683223|7.084405|5.743324|5.713022|6.322245|5.973357|0.076088|0.072906|0.072581|0.108437|0.099834|0.098743|0.107020|0.180558|0.221397|0.302865|0.500000| |2.876209|3.587166|4.330810|6.008157|4.849670|5.526954|8.742586|17.545743|8.704367|6.775570|7.157129|5.000061|0.073937|0.080013|0.071980|0.093047|0.106014|0.121817|0.103168|0.108480|0.121983|0.123299|0.144430|0.500000| |2.839508|3.644396|4.118143|5.936504|5.788768|7.111740|8.686661|17.562931|8.594909|5.721626|6.423166|5.118518|0.073001|0.076071|0.072643|0.100151|0.108485|0.106980|0.098940|0.121809|0.156754|0.144565|0.219151|0.303292|0.500000| |4.183349|6.130413|6.287326|8.663578|7.114805|5.756235|5.933157|8.631062|17.565293|5.716489|4.160356|3.430316|0.100625|0.109304|0.105832|0.161813|0.207426|0.154738|0.132751|0.144799|0.220250|0.121463|0.155019|0.180577|0.221002|0.500000| |4.230545|5.734195|6.972530|8.749546|5.531082|4.832674|5.998453|8.704732|17.535965|6.775100|4.382192|3.421313|0.101813|0.119858|0.102254|0.133953|0.185473|0.208349|0.141818|0.123340|0.144791|0.108438|0.121139|0.227466|0.179957|0.303027|0.500000| |3.559531|4.384930|6.537070|8.640802|5.643268|5.642976|8.631391|7.205589|7.206284|17.521276|6.595087|4.607749|0.095142|0.100295|0.083665|0.108776|0.116608|0.195678|0.164177|0.138010|0.124616|0.138556|0.124482|0.199032|0.142566|0.142509|0.199091|0.500000| |3.560987|4.385141|6.539927|8.632723|7.186504|7.203908|8.643456|5.644188|5.641909|17.531876|6.515610|5.018250|0.100351|0.095199|0.083685|0.116580|0.108760|0.164337|0.195844|0.197910|0.142252|0.199861|0.142487|0.138321|0.124663|0.124481|0.138256|0.299954|0.500000| |2.410446|2.851662|3.538945|4.596657|4.160412|5.377778|8.727655|6.673052|4.679828|6.655053|17.632576|9.233858|0.065122|0.066696|0.060125|0.076084|0.078607|0.098320|0.093499|0.102196|0.098365|0.140696|0.132184|0.207235|0.154368|0.106364|0.120949|0.192556|0.161949|0.500000| |1.981632|2.293015|2.686580|3.322678|3.432820|4.649211|5.446551|4.270892|3.272345|4.179655|9.116926|17.708885|0.054457|0.053832|0.050560|0.063604|0.062621|0.072077|0.073579|0.088460|0.084286|0.137468|0.125148|0.118285|0.115830|0.081182|0.082648|0.109427|0.114884|0.221731|0.500000| 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