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|XX|YY|ZZ|XY|XZ|YZ| 16.9291 -13.3528 -3.5763 4.6295 0.0005 0.0002

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8.7763 4.0858 4.7716 4.1838 4.2887 6.1411 2.9959 2.7096 8.4952 5.5898 5.2615 8.4167 5.2352 4.8344 5.0528 4.2945 6.2903 6.1049 1.2775 1.3092 6.3751 5.9917 6.4159 1.2381 1.4827 4.0287 5.7386 1.8495 1.4968 1.5959 1.5925 4.8175 3.9485 1.0776 1.6692 3.0699 1.6717 4.7093 1.2771 1.2896 2.4650 1.0927 1.0453 1.0427 1.1719 1.2633 6.8725 6.6653 5.6792 12.7006 1.0365 1.0367 1.0578 1.1023 1.1023 1.1045 1.1042 1.1089 1.0932 1.1715 0.0053 0.0058 0.0092 0.0221 0.0099 0.0060 0.1154 0.0767 0.1073 0.1372 0.1837 0.2786 0.1686 0.2429 0.8217 0.7343 0.7561 1.4157 0.9493 0.9586 1.1785 1.1791 1.7308 2.0709 0.4784 0.5225 2.6634 2.5068 3.4557 0.6694 0.8756 2.4922 3.7008 1.3646 1.1071 1.2858 1.2897 4.4077 3.7055 1.0753 1.7914 3.5760 1.9984 6.3517 1.8360 1.8683 3.7324 1.6683 1.6202 1.6277 1.8378 1.9931 12.3813 12.4807 19.6148 50.4822 6.3317 6.3389 6.7077 7.0004 7.0050 7.0915 7.1114 7.2687 7.4111 9.2694 1.4736 0.0151 0.5601 0.8872 2.6573 0.2144 7.3601 0.1071 0.1540 0.0000 2.4948 6.0048 0.9767 10.6515 4.2996 1.1728 2.4758 3.4017 4.3294 5.4186 1.6203 0.4905 3.9422 3.3276 50.4111 42.8290 5.4603 7.4335 34.0230 15.2064 0.1097 14.0700 0.4623 7.2631 1.1713 7.5399 2.4614 14.5697 17.7695 0.0701 6.2687 123.3739 3.2845 86.1076 1.9456 3.0122 5.1998 6.5860 5.0966 8.1061 70.3297 8.4049 228.7412 225.6096 0.1267 48.7268 18.1076 10.4414 6.6619 12.5260 9.7360 22.4359 20.3285 0.9240 9.0872 68.0406 0.0249 0.0888 1.8999 5.4146 0.9938 0.1208 1.4812 0.1598 4.5863 2.4672 3.3558 0.0421 1.9101 15.3530 4.6593 8.6323 4.2768 0.8566 8.3726 15.6850 0.2023 1.0824 2.3784 1.2006 2.9539 5.3022 39.8262 1.4444 12.4596 0.3243 4.0108 1.7701 7.8611 10.1336 4.5319 0.6961 0.4112 14.0081 21.4923 6.9270 5.3885 41.9309 15.1989 1.7015 11.7001 21.2223 6.4054 7.3757 19.0964 19.4294 7.9372 4.3221 40.0199 71.8636 213.6077 238.3687 136.6852 158.8278 76.7110 96.2445 58.7386 67.9756 65.4460 43.6476 104.5097 34.9549 0.7500 0.7500 0.7500 0.7463 0.7500 0.7500 0.6890 0.7500 0.5974 0.7500 0.2162 0.7500 0.5500 0.7500 0.7374 0.5299 0.5178 0.2873 0.7500 0.1808 0.7500 0.7500 0.6389 0.7437 0.7500 0.6734 0.3113 0.7499 0.1515 0.7499 0.7500 0.7003 0.1460 0.7475 0.6961 0.7500 0.7500 0.1624 0.7447 0.7500 0.3780 0.2287 0.7429 0.1041 0.4142 0.4529 0.2767 0.7480 0.7500 0.7500 0.7357 0.6545 0.7031 0.5596 0.3049 0.2788 0.0294 0.0113 0.0296 0.7500 0.7500 0.7482 0.7364 0.7500 0.2991 0.2367 0.8571 0.8571 0.8571 0.8547 0.8571 0.8571 0.8159 0.8571 0.7479 0.8571 0.3555 0.8571 0.7097 0.8571 0.8489 0.6927 0.6823 0.4464 0.8571 0.3063 0.8571 0.8571 0.7797 0.8530 0.8571 0.8048 0.4747 0.8571 0.2631 0.8571 0.8571 0.8237 0.2549 0.8555 0.8208 0.8571 0.8571 0.2794 0.8537 0.8571 0.5486 0.3722 0.8525 0.1886 0.5857 0.6234 0.4335 0.8558 0.8571 0.8571 0.8477 0.7912 0.8257 0.7176 0.4673 0.4361 0.0571 0.0223 0.0575 0.8571 0.8571 0.8560 0.8482 0.8571 0.4604 0.3828

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 6 6 6 6 7 6 6 6 7 16 6 6 6 6 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 31.97207 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

1965.99549 4263.62755 6196.62312 0.99999 0.00470 -0.00000 -0.00470 0.99999 0.00000 0.00000 -0.00000 1.00000 1 0.04406 0.02031 0.01398 0.91798 0.42329 0.29125 56.28 111.67 113.40 119.22 130.40 143.32 214.91 256.78 281.05 339.47 387.97 399.24 444.62 561.18 582.97 679.38 710.58 768.75 798.18 834.68 905.26 982.19 983.23 1091.70 1147.06 1184.19 1211.56 1212.42 1375.64 1378.25 1440.41 1474.26 1505.27 1610.05 1612.06 1682.49 1686.83 1792.94 1815.83 1872.47 1941.83 2023.05 2049.42 2176.87 2247.46 2256.10 2306.52 2316.08 2333.65 2341.93 2347.38 2354.45 2515.91 2564.94 3483.51 3737.02 4632.90 4634.91 4720.09 4723.72 4725.28 4749.66 4756.81 4799.01 4880.50 5272.60 0.194426 0.208341 0.209285 0.152413 -928.526249 -928.512334 -928.511390 -928.568262 1.907496D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1cc(nc(c1C#N)SCC#C)C C02981314 RHF 6-31G(d) (6D,10F) C1 202.056470 |X|Y|Z| 48.817905 33.869585 9.161180

24.742684 6 6 7 5 1

|36.858105| |12.640733|36.858105| |7.550120|13.732376|36.858105| |5.029875|7.954858|13.771949|36.858105| |4.443272|6.851658|8.018078|14.331660|53.358707| |5.007239|7.910441|7.025453|8.355871|19.765953|36.858105| |7.535587|13.671403|8.014151|7.018295|10.899877|13.577043|36.858105| |6.582425|7.766001|5.143713|4.586528|7.031714|7.693563|13.233056|36.858105| |5.338821|5.477295|3.976630|3.601001|5.423211|5.407502|7.394825|16.758543|53.358707| |3.616165|4.720057|4.250184|4.877183|9.749564|10.759034|6.945009|6.294017|7.048900|388.023441| |2.898461|3.693957|3.707055|4.632430|9.227636|6.881901|4.633107|4.012623|4.723900|74.295885|36.858105| |2.429170|2.936000|2.896270|3.415538|6.070897|4.668491|3.576715|3.345263|4.159889|50.582400|13.001165|36.858105| |2.137272|2.506054|2.458434|2.816677|4.753141|3.661782|2.983147|2.886222|3.702641|36.972004|7.185535|16.063655|36.858105| |3.774113|5.026242|7.546032|12.664191|10.792040|5.254800|4.517118|3.368357|3.817471|26.852056|4.002538|3.084227|2.596184|36.858105| |17.569319|8.879694|5.886808|4.317329|5.424513|4.584449|6.714735|6.651912|7.780144|24.857959|2.775260|2.363517|2.096848|3.339920|0.500000| |17.568980|8.879899|5.886783|4.317454|5.424820|4.584846|6.715533|6.652932|7.781312|24.859940|2.775415|2.363625|2.096930|3.339919|0.302907|0.500000| |17.606527|8.881642|7.278130|4.766601|5.425023|4.183978|5.572734|4.809502|5.579931|22.041401|2.611253|2.206606|1.955395|3.794267|0.300821|0.300823|0.500000| |6.968260|8.905529|17.746789|8.923693|7.768538|5.034150|5.669582|4.154570|4.618014|24.388416|3.102659|2.509125|2.171992|6.955269|0.151757|0.151748|0.222494|0.500000| |2.878712|3.684242|3.819719|4.917227|9.665700|6.511882|4.453827|3.758632|4.404370|56.256592|17.646720|9.054457|5.961378|4.375296|0.077241|0.074847|0.072901|0.089245|0.500000| |2.878640|3.684067|3.819499|4.916859|9.664794|6.511521|4.453652|3.758570|4.404368|56.256768|17.646720|9.054430|5.961371|4.374900|0.074842|0.077243|0.072900|0.089241|0.302592|0.500000| |1.926290|2.212606|2.165757|2.435994|3.982338|3.061714|2.587454|2.549092|3.334173|29.308202|5.137342|8.493499|18.022956|2.273637|0.052769|0.052770|0.049251|0.053873|0.125636|0.125637|0.500000| |3.344892|4.326312|5.898187|8.933113|9.644999|4.842102|4.068601|3.129392|3.596649|26.240332|4.094902|3.175547|2.674145|17.569132|0.082116|0.085312|0.092646|0.151592|0.120577|0.131442|0.064998|0.500000| |3.345484|4.327030|5.899808|8.933199|9.641828|4.841430|4.068709|3.129451|3.596695|26.235114|4.093404|3.174636|2.673498|17.568715|0.085327|0.082125|0.092665|0.151651|0.131403|0.120510|0.064985|0.302568|0.500000| |3.776376|4.734136|7.211581|8.840824|7.809530|4.302148|4.005034|3.081631|3.548023|22.658527|3.272020|2.627733|2.263885|17.596535|0.092188|0.092192|0.110572|0.219800|0.097769|0.097769|0.055950|0.300242|0.300248|0.500000| 927.977880 -3959.099199 1313.843196 -98.926753 -1816.204876 887.484198 -928.720678 2.000800 3BF1B578C0000001 42135A17F93FFFFE 41A75E4D404D4872 4066000000000000 BBC79CA100000000 40E6863FFFFFFFFF