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0.0381 0.0490 0.1275 0.1263 0.1824 0.2471 0.2734 0.1830 0.3910 0.3488 0.4609 0.7202 0.5129 1.0887 0.4194 1.2174 1.3572 1.6673 0.6971 1.3434 1.4987 0.6944 0.8928 1.0766 0.8762 0.9659 1.0524 1.0328 1.7090 1.3907 1.8355 1.4110 1.7484 1.2509 1.8500 2.1141 1.3013 1.5427 1.7756 1.6946 1.8520 1.7925 1.4791 1.5551 1.7311 1.6404 1.6852 1.6826 1.8663 1.8933 1.8502 2.2351 2.2886 1.8587 1.8055 1.7609 1.7241 1.6616 1.7481 1.7072 1.6853 1.7164 1.7630 1.7041 12.1537 6.3441 6.4144 6.3718 6.4069 6.4108 6.2424 6.4490 6.2735 6.5647 6.6522 6.8470 6.8315 6.8479 6.8812 6.8642 6.8999 6.9418 6.9543 6.9085 7.5850 0.0101 0.0277 0.0261 0.0699 0.0086 0.0006 0.0151 0.0561 0.1278 0.0241 0.8660 0.5125 1.6675 0.0950 0.0832 0.2263 0.0004 0.9412 3.4484 0.0359 1.2038 0.5532 0.7495 0.0052 0.5614 0.7936 0.3702 7.8899 0.0623 37.9305 0.0962 4.4669 0.1130 0.1709 0.0908 0.2737 0.3909 0.3751 0.0095 0.7892 1.6247 0.1734 4.0264 6.9766 1.6778 0.0714 0.0957 3.5529 2.9696 0.0019 0.1902 0.1953 2.7372 3.1348 0.0711 6.7520 0.1264 0.7359 4.4544 3.7393 1.0676 1.3250 0.2909 2.7198 1.0634 1.1431 3.7429 5.5413 7.2083 21.7780 4.4710 19.2850 0.0167 0.9600 42.8915 23.6640 86.5088 46.1132 0.3703 36.5288 1.3055 6.3052 70.0447 108.9771 63.4491 87.8076 75.9071 35.0060 18.9010 22.2925 0.2768 2.3381 0.1162 3.3230 0.2069 0.0452 1.1686 0.3688 4.4565 0.0903 2.4442 3.0619 3.4303 6.8841 0.0414 4.6575 4.9417 0.8710 5.1024 5.6637 10.4491 25.2763 2.2823 0.2662 0.5170 0.9504 0.4532 1.6833 2.3824 4.5374 6.2026 2.9022 0.5666 1.4546 8.9347 4.5196 1.9389 4.1110 1.3924 7.7790 9.8497 10.5368 12.3357 2.0510 1.4201 2.5295 3.7259 4.5479 3.6283 1.2777 13.3931 0.6443 1.1733 9.6915 11.7408 5.1260 3.5502 12.2780 1.5465 1.2158 34.4860 6.2634 3.2510 3.8406 32.9010 1.7276 33.7564 4.4350 2.1057 58.4035 80.1494 13.2448 1.1620 24.7381 8.2562 0.0281 226.3543 191.8913 17.0803 69.0360 6.0749 88.9126 13.4552 154.3952 59.0770 112.6741 12.5860 129.4940 118.7852 87.8916 0.7500 0.7435 0.7500 0.7496 0.7500 0.7499 0.2644 0.7500 0.1622 0.5180 0.5429 0.7500 0.7470 0.1696 0.7500 0.5869 0.7500 0.7500 0.3787 0.7500 0.1045 0.1331 0.2095 0.7500 0.5631 0.7500 0.7500 0.6016 0.7500 0.7412 0.7500 0.7340 0.7500 0.7500 0.5898 0.5586 0.7500 0.5400 0.7500 0.7500 0.2344 0.6918 0.6520 0.5416 0.7500 0.7500 0.7500 0.7472 0.7442 0.7500 0.6190 0.7500 0.7500 0.7474 0.7500 0.7081 0.7500 0.6906 0.7500 0.7491 0.4572 0.7500 0.7500 0.5441 0.7500 0.7500 0.7346 0.7464 0.6812 0.2791 0.4251 0.5701 0.7500 0.2695 0.7494 0.7500 0.1008 0.0314 0.7500 0.7308 0.7500 0.7500 0.1710 0.5526 0.7500 0.0997 0.7499 0.5426 0.1081 0.7500 0.8571 0.8529 0.8571 0.8569 0.8571 0.8571 0.4182 0.8571 0.2791 0.6824 0.7038 0.8571 0.8552 0.2900 0.8571 0.7397 0.8571 0.8571 0.5493 0.8571 0.1892 0.2349 0.3464 0.8571 0.7205 0.8571 0.8571 0.7512 0.8571 0.8514 0.8571 0.8466 0.8571 0.8571 0.7420 0.7168 0.8571 0.7013 0.8571 0.8571 0.3798 0.8179 0.7894 0.7026 0.8571 0.8571 0.8571 0.8553 0.8533 0.8571 0.7647 0.8571 0.8571 0.8554 0.8571 0.8291 0.8571 0.8170 0.8571 0.8566 0.6275 0.8571 0.8571 0.7047 0.8571 0.8571 0.8470 0.8548 0.8104 0.4364 0.5966 0.7262 0.8571 0.4246 0.8568 0.8571 0.1831 0.0609 0.8571 0.8445 0.8571 0.8571 0.2921 0.7118 0.8571 0.1813 0.8571 0.7035 0.1951 0.8571 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 714.07453 3907.71510 4394.39988 1.00000 -0.00000 0.00051 0.00000 1.00000 -0.00000 -0.00051 0.00000 1.00000 1 0.12130 0.02216 0.01971 2.52738 0.46184 0.41069 45.06 100.86 112.01 193.12 242.35 346.48 360.76 427.30 458.95 547.83 588.03 611.63 621.34 712.06 729.07 828.38 895.71 927.55 992.99 1132.51 1201.90 1298.94 1307.86 1342.48 1366.46 1437.99 1454.45 1470.06 1490.34 1500.46 1504.62 1534.34 1543.01 1620.01 1632.25 1643.96 1662.85 1682.64 1764.21 1811.13 1812.54 1866.03 1873.84 1948.62 1949.16 1997.79 2009.25 2016.26 2053.11 2055.86 2098.08 2102.25 2130.29 2136.83 2149.11 2161.58 2183.74 2230.55 2241.34 2264.15 2288.21 2340.67 2351.72 2355.92 2358.09 2364.40 2374.26 2381.38 2389.39 2731.85 4537.62 4558.34 4571.24 4580.87 4583.94 4593.94 4599.12 4604.17 4611.38 4639.65 4672.54 4679.46 4684.79 4687.38 4691.65 4700.93 4710.54 4713.70 4779.88 4885.05 0.315805 0.327291 0.328235 0.277674 -465.736002 -465.724516 -465.723572 -465.774133 1.695824D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC(C)C1CC2CC(=C)CC2C1 RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 47.518780 20.928912 12.108899 22.921280 8 6 8 |36.858105| |12.424266|36.858105| |7.592374|12.424319|36.858105| |7.489146|12.392578|7.489159|36.858105| |6.165828|7.340523|4.830714|12.374598|36.858105| |4.193692|4.948553|3.844440|7.807980|12.392652|36.858105| |3.339386|3.790184|3.065581|5.034595|7.236107|12.351083|36.858105| |2.832385|3.294112|2.832650|4.257908|5.110730|7.913586|12.596160|36.858105| |2.375834|2.683326|2.376018|3.302416|3.824188|5.291498|7.525564|14.452679|36.858105| |3.065342|3.790128|3.339820|5.034511|5.338545|7.670973|7.861500|12.596312|7.525574|36.858105| |3.844321|4.948586|4.194159|7.808036|7.709188|12.185662|7.671003|7.913504|5.291429|12.350831|36.858105| |4.830611|7.340415|6.167117|12.374087|7.955823|7.709198|5.338702|5.110806|3.824212|7.236125|12.393081|36.858105| |17.542032|8.776409|7.031075|5.461064|4.657433|3.422667|2.859167|2.484764|2.123846|2.684905|3.228540|4.006453|0.500000| |17.569325|8.718364|5.493199|6.748336|6.844170|4.430174|3.608777|2.944543|2.466794|3.076369|3.791041|4.477438|0.302376|0.500000| |17.517853|8.764106|6.800709|6.811415|5.553006|4.026046|3.152840|2.702566|2.292451|2.907152|3.697989|4.474756|0.301737|0.301499|0.500000| |8.920472|17.476462|8.920516|8.921961|6.791487|4.694643|3.840022|3.343046|2.718677|3.839711|4.694386|6.790157|0.212153|0.213926|0.173525|0.500000| |5.493222|8.718450|17.569360|6.748254|4.477883|3.791364|3.076868|2.945040|2.467136|3.609537|4.430807|6.845922|0.143059|0.122362|0.138648|0.213932|0.500000| |7.031314|8.776595|17.542101|5.461114|4.006537|3.228616|2.685071|2.484938|2.123973|2.859420|3.422920|4.657969|0.215495|0.143061|0.170814|0.212154|0.302375|0.500000| |6.800560|8.764061|17.517823|6.811480|4.474508|3.697991|2.907274|2.702829|2.292640|3.153396|4.026704|5.554758|0.170804|0.138647|0.199233|0.173525|0.301496|0.301736|0.500000| |6.870047|8.890511|6.868755|17.455426|8.874690|6.888100|4.453982|3.864650|3.095941|4.453979|6.888225|8.874617|0.140885|0.166968|0.204857|0.174780|0.166923|0.140873|0.204812|0.500000| |6.498043|6.365503|4.340905|8.640864|17.569347|8.690835|5.978561|4.263988|3.384144|4.212261|5.629932|5.653697|0.133840|0.221082|0.170817|0.158245|0.107770|0.103642|0.115791|0.215893|0.500000| |5.837996|6.958604|4.565131|8.835519|17.492688|8.777587|7.056259|4.979978|3.756932|5.122869|6.375288|6.888737|0.129186|0.188363|0.135919|0.210650|0.119670|0.109392|0.112010|0.174371|0.302766|0.500000| |3.899964|4.327982|3.503270|6.470419|8.845139|17.552629|8.846891|6.484050|4.877488|5.979141|8.754059|5.997896|0.088798|0.113967|0.109287|0.109997|0.094433|0.082542|0.097447|0.184430|0.223581|0.175759|0.500000| |3.050743|3.296393|2.706044|4.197455|5.901765|8.618286|17.574073|8.753025|6.951958|5.645501|5.623934|4.206516|0.073242|0.092931|0.081432|0.091645|0.074364|0.066914|0.072406|0.108090|0.152894|0.157521|0.223138|0.500000| |3.434585|3.903182|3.097232|4.887192|7.086872|8.768350|17.493583|8.931676|6.127403|6.726774|6.304969|5.095304|0.082646|0.104989|0.087264|0.115216|0.086316|0.076449|0.079548|0.114774|0.161098|0.229408|0.176346|0.302434|0.500000| |2.243751|2.467834|2.175631|2.979580|3.524266|4.687637|6.793673|9.094160|17.696754|5.431609|4.327460|3.286282|0.055961|0.065525|0.060362|0.069401|0.061883|0.054607|0.058542|0.078363|0.089779|0.096776|0.124976|0.203725|0.158260|0.500000| |2.175490|2.467819|2.243927|2.979558|3.286246|4.327474|5.431595|9.094174|17.696708|6.793662|4.687535|3.524258|0.054605|0.061875|0.058539|0.069399|0.065533|0.055964|0.060368|0.078362|0.081146|0.089649|0.112573|0.139136|0.130888|0.288935|0.500000| |2.705926|3.296355|3.051122|4.197390|4.206423|5.623876|5.645424|8.752860|6.951756|17.574175|8.618018|5.901749|0.066911|0.074355|0.072406|0.091636|0.092947|0.073249|0.081448|0.108090|0.096789|0.111170|0.135666|0.125572|0.136876|0.139134|0.203718|0.500000| |3.096904|3.903127|3.435213|4.887129|5.095158|6.304975|6.726908|8.931885|6.127453|17.493523|8.768432|7.087021|0.076442|0.086297|0.079543|0.115204|0.105023|0.082657|0.087284|0.114774|0.110877|0.147152|0.134747|0.136878|0.187632|0.130888|0.158261|0.302440|0.500000| |3.503365|4.328001|3.900174|6.470442|5.997930|8.754095|5.979119|6.484030|4.877437|8.847057|17.552727|8.845187|0.082543|0.094434|0.097454|0.109991|0.113969|0.088802|0.109302|0.184433|0.135398|0.135703|0.232528|0.135667|0.134746|0.112572|0.124973|0.223136|0.176349|0.500000| |4.564647|6.958379|5.839864|8.835124|6.888627|6.375282|5.123062|4.980070|3.756969|7.056199|8.777670|17.492464|0.109383|0.119642|0.112008|0.210588|0.188471|0.129210|0.135967|0.174368|0.138847|0.196097|0.135703|0.111173|0.147158|0.089651|0.096776|0.157520|0.229411|0.175758|0.500000| |4.341255|6.365546|6.499592|8.640920|5.653802|5.629994|4.212354|4.264031|3.384147|5.978576|8.691105|17.569519|0.103647|0.107770|0.115814|0.158208|0.221109|0.133857|0.170906|0.215902|0.124497|0.138850|0.135399|0.096790|0.110880|0.081147|0.089778|0.152893|0.161100|0.223586|0.302758|0.500000| 465.879867 -2545.554279 952.539103 -69.597558 -1196.732867 730.681057 -466.051811 2.000369 4040000000000002 4170461EFFFFFFFD 4106A457A6F4DE98 40D8240000000001 401FFFFFFFFFFFFE 4133B2A000000000