# # Number of atoms # 71 # # The current total energy in Eh # -106.584609849900 # # The current gradient in Eh/bohr # 0.000012434938 0.000003391057 -0.000003321356 -0.000008112395 -0.000019366935 -0.000007027411 0.000007702114 0.000028151841 -0.000027730849 0.000020687858 0.000008675811 -0.000005742211 -0.000003903790 -0.000048421805 0.000047709565 0.000048246564 -0.000061127583 -0.000026271659 -0.000053925571 0.000001575583 -0.000028196995 0.000031648291 0.000032801706 0.000033036343 0.000004141107 -0.000007283302 -0.000038075314 -0.000021083590 -0.000005497721 0.000049420434 -0.000017643399 -0.000038472445 -0.000054995889 0.000018370442 0.000096795823 0.000120899036 0.000044028453 -0.000126763553 -0.000194650689 0.000053839849 0.000205225883 0.000002118298 0.000018980627 -0.000128205259 -0.000007485304 -0.000021195777 0.000034682283 0.000015893514 -0.000023781656 -0.000012719725 -0.000011931615 0.000033871956 0.000011669556 0.000000386219 -0.000002368742 -0.000015009876 -0.000017593337 -0.000005979656 -0.000000847897 -0.000009767010 0.000008394600 0.000005492788 0.000014347190 -0.000014986012 -0.000011121906 -0.000020725502 0.000028144657 0.000005693398 0.000007215545 -0.000001836192 -0.000004941521 0.000004275985 -0.000012167056 -0.000002000396 0.000003681707 0.000028555709 0.000004748171 0.000002822717 -0.000014198526 -0.000000946476 -0.000012165884 -0.000009099833 -0.000011377097 0.000013512852 0.000017045835 0.000008970975 0.000028257524 -0.000004051596 0.000008277547 -0.000026984700 -0.000009038531 0.000010110245 0.000000197894 0.000020728949 0.000016549328 -0.000025451848 -0.000025549662 0.000004278239 0.000057828924 0.000004777463 -0.000006121602 -0.000044295569 -0.000055432087 -0.000030842844 0.000040500942 0.000104267579 0.000029917255 -0.000020155499 0.000004952904 0.000003744939 -0.000009932713 -0.000045941580 0.000017547022 -0.000042417750 0.000013701618 0.000028931679 0.000006626910 -0.000004777434 -0.000018973001 0.000006815630 -0.000012566777 0.000003961274 -0.000000290495 0.000023762434 -0.000000680331 0.000012167392 -0.000021489741 -0.000005129746 -0.000003186058 -0.000001420915 -0.000000183604 -0.000000379390 0.000001455137 -0.000006116840 0.000000234290 -0.000007236940 -0.000008772200 0.000030181576 0.000000661606 0.000021309682 0.000010348427 -0.000017662625 -0.000006468910 0.000000526887 0.000007442540 0.000009541652 -0.000020497364 -0.000006940906 0.000007347513 -0.000012573760 -0.000009734241 0.000014933254 0.000038977278 -0.000026645418 0.000000488223 -0.000012232614 0.000011965820 -0.000004627710 -0.000002394198 -0.000010603484 0.000007846102 -0.000009920215 -0.000016237820 -0.000014228781 0.000004245497 -0.000001564989 -0.000012650798 -0.000041025624 -0.000025167468 0.000006722300 0.000046596824 -0.000019310143 0.000029395265 0.000045374628 -0.000025632836 -0.000033267220 0.000011713308 -0.000002140626 -0.000025639450 0.000059997407 0.000009319352 -0.000017151742 0.000000217840 0.000007257631 0.000003887648 -0.000004172665 -0.000000782613 0.000005493576 0.000001443301 -0.000003562666 -0.000002247086 0.000006128976 -0.000007962565 -0.000008306052 0.000009109571 0.000007573836 0.000011780771 0.000003616352 0.000003652743 0.000002111423 0.000002437966 -0.000005402791 0.000000266564 -0.000000670810 -0.000008506876 -0.000000943392 0.000000110232 0.000001979165 0.000002851888 0.000004688478 -0.000013946253 0.000001286540 -0.000001401167 # # 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