# # Number of atoms # 71 # # The current total energy in Eh # -106.196831730670 # # The current gradient in Eh/bohr # 0.000674227956 0.000680444598 -0.000621186098 0.001616919200 0.000452590030 0.001106420163 -0.000331875650 -0.003766368988 -0.000920006064 0.000552182022 0.001510645235 0.001497012134 0.001155354300 -0.001532226013 0.000984783012 -0.000568179895 -0.000046601034 -0.000517010439 -0.000061055401 0.000795138662 -0.001331170225 0.000264848844 0.001060222727 0.002361365830 0.000692250217 -0.002344109916 -0.000208407174 -0.000841845562 0.000888569825 0.002135620281 -0.000492952695 0.000622951310 -0.000916780243 0.000890703542 0.000543161148 -0.000353464846 -0.000629810546 -0.002423559792 0.000239437400 -0.001383784608 0.001029843702 0.002088063072 0.001297200269 0.000232855919 -0.001369415920 -0.001538861413 -0.000406800302 0.001953764316 -0.001423170738 -0.000299736581 -0.002010535112 0.001221807696 0.000320479951 0.001462345388 -0.000573103651 -0.001567618653 -0.001919534563 -0.001275903593 0.001911570932 -0.001203076478 0.000852740021 -0.000809414147 0.002033476622 -0.000840225924 0.000711748649 -0.002846580877 0.000327778682 -0.000483676034 0.001697544033 -0.000329215074 0.000453413512 -0.002234600124 0.000039347681 -0.000373354707 0.001630186534 -0.000554000242 0.000240485021 -0.001568734425 0.001591999708 0.000304688525 -0.000271873765 -0.001147353652 -0.000114076198 0.000329494468 0.000666711916 0.000260413582 -0.001310991848 -0.000272557884 -0.000201021748 0.000219282328 -0.000185675804 0.000201365226 -0.000355359878 0.000469259216 0.000236371437 -0.000094750991 -0.000670098056 -0.000382643905 0.000653453990 -0.000106180509 0.002808074660 0.001252724466 0.000241209149 -0.000002837353 0.000305548635 0.000267522340 -0.000010442664 0.000150849711 -0.000487198141 -0.000251280421 0.000280259036 0.000258960633 0.000378830486 -0.000158373267 0.000176347289 0.000140295005 -0.000116005045 0.000215869330 0.000011474622 0.000098099163 0.000110930373 -0.000185380719 0.000283172717 -0.000435356264 0.000093839187 -0.000370892491 0.000168091211 0.000138285114 -0.000185785903 0.002481785016 0.001203829079 -0.001062727571 0.002480644873 0.000269609705 0.001509367765 0.000394551009 -0.001109718451 -0.000040711253 0.000774378703 -0.000617269228 0.000317011161 -0.000120474272 0.001477502339 0.000894005337 0.000654745008 -0.000639647752 0.000706281819 0.000319539640 0.000553662910 0.001229862639 0.001511780954 -0.000871744005 0.000565687802 0.000300550028 0.000524559535 0.001041233511 -0.000005920964 -0.000019088603 0.001079955000 0.000489413086 -0.001626088079 -0.000745379269 -0.000667113572 0.000127697979 0.000996572235 -0.000910573302 -0.001313144674 0.000644173881 -0.000338135533 -0.000904375066 0.000659953845 -0.000348241768 -0.000150943133 0.001548975949 -0.000457891780 0.000640386799 0.000764492375 -0.000608245787 -0.000863288259 0.000964407254 -0.002625852378 -0.000664439863 0.000984196489 -0.002623847741 -0.000550082411 -0.001080096568 -0.000183001346 -0.000726152499 -0.000721430853 -0.000907216317 0.000545642701 -0.000946654513 -0.000531366740 0.000807431985 -0.000409195783 -0.000478822589 -0.000326310394 -0.001325318294 -0.000182611548 0.001001948384 -0.002754299389 -0.000115345797 0.000694234257 -0.002772804129 0.000229660758 0.000697944269 -0.002825157839 0.002164757283 0.000898137312 -0.001549300120 -0.000301001215 0.000113095273 0.000448530991 # # The atomic numbers and current coordinates in Bohr # 6 11.2976954 -5.0017672 8.4371308 6 11.0509311 -4.0792889 6.1090126 6 13.1540058 -2.6430107 4.8625477 6 13.1597995 -2.8777150 1.9936868 6 15.1546219 -1.1263409 0.8637619 6 17.6203873 -1.0170415 2.3000566 6 19.6564325 0.2491804 1.2241563 6 19.3913950 1.5060812 -1.3092213 6 21.2541549 3.6794332 -1.5635075 6 23.9337083 2.7129031 -1.1910463 6 24.2045614 1.4245254 1.3293362 6 26.5115020 1.2866485 2.5048470 6 28.8489214 2.3977280 1.3144035 6 31.2520199 1.0766343 2.1982040 6 31.3449754 0.9087994 5.0205233 6 33.5472880 1.1850790 6.3640989 6 33.5637083 0.9112333 8.9901628 6 31.4207001 0.1818695 10.2586412 6 31.3458939 -0.0462455 13.0844216 6 29.6808842 -2.2555045 13.8892542 6 27.1271596 -2.1300246 12.6595943 6 25.0168125 -2.9903880 13.8426831 6 22.6404610 -3.1071390 12.5965218 6 20.4742185 -3.9238279 13.8245708 6 18.1716319 -4.1394626 12.5523201 6 15.9418606 -4.9688687 13.7721626 6 13.7360138 -5.2207298 12.4684839 6 13.6244071 -4.6908479 9.8573353 6 15.7769574 -3.8755586 8.6190088 6 18.0646532 -3.5590489 9.9264230 6 20.2407107 -2.6461696 8.6668692 6 20.0799929 -1.8191309 6.0801622 6 17.8425748 -2.0751015 4.7116232 6 15.7113081 -3.6024583 5.7981547 6 22.2124751 -0.6888503 4.9315975 6 22.0130884 0.3363498 2.4696658 6 24.5556623 -0.6063741 6.2267317 6 26.7219958 0.2671703 4.9788244 6 29.0871413 0.3008503 6.2918244 6 29.1697686 -0.2476772 8.8963453 6 26.9775884 -1.2326491 10.1232524 6 24.7063874 -1.4311708 8.7885134 6 22.5113334 -2.3977291 9.9982805 1 9.7544856 -5.9693088 9.3617779 1 9.2937198 -4.2368022 5.0804643 1 12.9540855 -0.6329911 5.3637331 1 11.3092812 -2.3929766 1.2167501 1 13.5614090 -4.8376943 1.4810634 1 14.3795316 0.7942325 0.8073748 1 15.5208897 -1.6953762 -1.0872227 1 17.4763398 2.2249853 -1.5583675 1 19.7377362 0.1183421 -2.8070845 1 21.0684044 4.5652009 -3.4182204 1 20.8372925 5.1036746 -0.1277104 1 24.3986179 1.3752891 -2.7023864 1 25.2451783 4.2975782 -1.3228111 1 28.9498742 4.4037633 1.8249291 1 28.7473058 2.2707274 -0.7395327 1 31.2780246 -0.8490839 1.4348896 1 32.9135704 2.0609555 1.4716791 1 35.2831294 1.6431850 5.3896627 1 35.2927237 1.2488418 10.0242375 1 30.5604894 1.7082233 13.8570036 1 33.2523021 -0.2666997 13.8417996 1 30.5846345 -4.0249842 13.3013778 1 29.4863693 -2.3052609 15.9426435 1 25.1198110 -3.6551926 15.7728153 1 20.5674127 -4.4160414 15.8055454 1 16.0297784 -5.4105727 15.7642288 1 12.0384136 -5.8504567 13.4144756 1 15.9384454 -5.5454457 5.0555804