Ec/Data/raw_data/imidazole_opt.dat
2021-07-31 21:49:09 +02:00

27 lines
2.3 KiB
Plaintext

1 -224.8327631377 -0.9022344523 0.0000000000 -0.6459969870 0.0000000000
5 -224.8979879681 -0.7658240365 0.0000000000 -0.5914549496 0.0000000000
10 -224.9574748150 -0.6637153881 0.0000000000 -0.5337314704 0.0000000000
20 -225.0150490415 -0.5732711437 0.0000000000 -0.4790325936 0.0000000000
40 -225.0546392614 -0.5178028925 0.0000000000 -0.4424113611 0.0000000000
80 -225.0985992688 -0.4627860149 0.0000000000 -0.4035438065 0.0000000000
160 -225.1458873135 -0.4053967965 0.0000000000 -0.3621584663 0.0000000000
320 -225.1963188278 -0.3525316108 0.0000000000 -0.3208591229 0.0000000000
640 -225.2458781815 -0.3024033534 0.0000000000 -0.2799401609 0.0000000000
1280 -225.2950397035 -0.2553255463 0.0002092119 -0.2399257216 0.0001965934
2560 -225.3434366045 -0.2117811028 0.0000638541 -0.2017026138 0.0000608153
5120 -225.3866499053 -0.1748950772 0.0001133838 -0.1684089687 0.0001091789
10240 -225.4231311213 -0.1443028676 0.0001446125 -0.1401629363 0.0001404636
20480 -225.4527505945 -0.1204157881 0.0002042650 -0.1177033802 0.0001996639
40960 -225.4759900383 -0.1021632639 0.0001815134 -0.1003164520 0.0001782321
81920 -225.4946417031 -0.0880253885 0.0001707349 -0.0867167396 0.0001681966
163840 -225.5102134958 -0.0753540949 0.0001480303 -0.0744294199 0.0001462139
327680 -225.5236014689 -0.0654773650 0.0001302548 -0.0648024271 0.0001289121
655360 -225.5355172104 -0.0563801625 0.0001112802 -0.0558950664 0.0001103227
1310720 -225.5462372280 -0.0485496289 0.0000969365 -0.0482005008 0.0000962394
2621440 -225.5559089443 -0.0413387188 0.0000825428 -0.0410926835 0.0000820515
5242880 -225.5646184767 -0.0350763382 0.0000698366 -0.0349041383 0.0000694938
10485760 -225.5723912173 -0.0294350520 0.0000556300 -0.0293171314 0.0000554071
20971520 -225.5792238383 -0.0245227093 0.0000467732 -0.0244432914 0.0000466217
41943040 -225.5851082686 -0.0203449903 0.0000389840 -0.0202919196 0.0000388823
83886080 -225.5900616829 -0.0166920012 0.0001285858 -0.0166573558 0.0001283189