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0.3261 0.3078 0.8177 0.7285 0.2352 0.5539 0.3241 0.3844 0.4671 0.3962 0.8425 0.1124 0.6908 0.1479 0.5640 0.7207 0.8554 0.5518 0.8488 0.8355 0.6916 0.7794 0.4443 0.8435 0.7955 0.8257 0.7323 0.8570 0.7187 0.8554 0.7265 0.8304 0.8081 0.8230 0.8164 0.8501 0.8005 0.7480 0.8571 0.7447 0.8412 0.8556 0.7575 0.8420 0.8571 0.8538 0.8468 0.8571 0.8562 0.8187 0.8550 0.8316 0.4259 0.3946 0.6909 0.0461 0.0550 0.8491 0.5380 0.3916 0.8432 0.6843 0.6138 0.8527 0.8427 0.3524 0.8477 0.8475 0.4656 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 6 6 6 6 6 6 7 6 6 6 6 7 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 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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 1030.21034 2780.94476 3011.49326 0.99925 0.03869 0.00083 -0.03870 0.99908 0.01872 -0.00010 -0.01874 0.99982 1 0.08407 0.03115 0.02876 1.75182 0.64897 0.59928 77.50 176.88 229.43 284.61 307.60 369.20 381.21 428.79 435.49 514.83 526.53 543.35 592.33 664.68 720.66 756.62 859.86 912.75 954.04 1042.42 1093.01 1204.82 1276.00 1335.22 1405.41 1438.52 1441.73 1464.05 1481.65 1545.95 1581.72 1606.22 1626.09 1633.75 1713.32 1750.55 1836.65 1854.06 1868.28 1894.10 1918.94 1952.52 1963.60 2003.71 2023.24 2052.80 2114.58 2162.77 2186.89 2238.84 2253.86 2260.83 2299.85 2344.62 2350.43 2355.94 2363.34 2364.90 2375.61 2386.54 2419.61 3739.30 4548.71 4599.39 4609.99 4629.82 4680.20 4684.92 4689.79 4694.27 4703.85 4708.54 4720.78 4722.95 4730.89 4748.82 4769.33 5428.58 0.265432 0.276584 0.277528 0.229116 -496.590241 -496.579089 -496.578145 -496.626556 1.623713D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: CC1(CC2C1CNC2(C)C)C#N RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 20.922649 17.529906 37.303467 23.917465 7 6 7 6 1 |36.858105| |12.455349|36.858105| |7.168386|12.230819|36.858105| |5.364585|8.718888|12.272518|36.858105| |7.089236|12.220390|8.819852|12.351789|36.858105| |6.006989|7.193863|6.380823|7.981745|12.436987|36.858105| |4.281145|5.251664|5.548065|8.121971|8.237400|13.122084|53.358707| |4.143654|5.460602|6.991277|12.286109|7.641457|7.965152|17.609233|36.858105| |3.200110|4.070417|4.861956|7.509413|5.351081|5.238939|10.630182|12.443106|36.858105| |3.782738|4.548450|6.247078|7.366169|5.265551|5.835659|10.375544|12.405393|7.619537|36.858105| |7.797112|12.892107|7.659408|6.445097|7.703845|4.918275|5.476712|4.267031|3.559177|3.579454|36.858105| |5.565202|7.288621|5.487352|4.956987|5.516210|3.878559|4.546776|3.544134|3.138650|3.027037|16.769085|53.358707| |17.563799|8.813632|6.363406|4.541542|5.310671|4.551536|4.816851|3.570441|2.853251|3.395943|7.125989|7.484790|0.500000| |17.562559|8.784175|5.336802|4.540302|6.325109|5.516565|5.350463|3.642971|2.925788|3.255847|7.019418|7.373479|0.301349|0.500000| 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|5.337030|5.765412|4.811045|5.696180|8.691389|17.580503|12.376433|5.726753|4.352606|4.480602|4.349417|4.855693|0.113876|0.149885|0.160220|0.105506|0.131496|0.127456|0.220907|0.302149|0.500000| |3.755067|4.287647|4.572724|5.897471|5.892107|9.238764|25.905933|9.170025|6.580049|7.387701|3.371994|3.897085|0.088190|0.096649|0.115149|0.103205|0.132835|0.131139|0.141278|0.219173|0.212486|0.500000| |3.151014|4.049529|4.491923|7.016934|5.530502|5.115872|9.689400|8.813965|17.576388|5.521103|3.688183|4.501213|0.077581|0.081974|0.086232|0.111604|0.111219|0.214409|0.154510|0.116171|0.123377|0.160529|0.500000| |2.984074|3.781891|4.715212|6.656514|4.569452|4.262389|7.634515|8.756836|17.531051|6.972738|3.422763|4.190099|0.075894|0.075168|0.082662|0.123771|0.120182|0.203700|0.117309|0.106162|0.099740|0.137452|0.299954|0.500000| |2.836348|3.427988|3.964987|5.472751|4.376740|4.657009|9.628576|8.795108|17.543149|6.900172|3.003392|3.651281|0.070656|0.072963|0.080974|0.098708|0.106717|0.146728|0.114047|0.113411|0.112205|0.190145|0.301859|0.301040|0.500000| |3.184520|3.670984|4.616050|5.416409|4.278620|4.941910|9.187517|8.803028|7.129050|17.532975|3.004141|3.547623|0.080115|0.078471|0.096210|0.112291|0.141782|0.127703|0.101304|0.139048|0.112398|0.207522|0.143372|0.178835|0.212921|0.500000| |3.529898|4.272714|6.219446|6.718665|4.599685|4.631807|7.542699|8.734209|6.772166|17.542216|3.514343|4.116059|0.091219|0.083938|0.103329|0.159336|0.190360|0.160757|0.105862|0.131837|0.102664|0.145562|0.139653|0.202968|0.164841|0.301938|0.500000| |4.255470|4.838998|6.556266|6.582586|5.277325|6.213708|9.522122|8.705449|5.506778|17.564847|3.637877|4.121895|0.105601|0.099281|0.135156|0.147225|0.239536|0.139395|0.115114|0.201314|0.131118|0.195647|0.122842|0.140363|0.142237|0.302323|0.301320|0.500000| 496.507380 -2630.404540 971.626537 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