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January 29, 2015 20:35
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| $contrl | |
| nprint=-5 | |
| runtyp=gradient | |
| ispher=-1 | |
| maxit=50 | |
| $end | |
| $system | |
| mwords=40 | |
| modio=31 ! reduces overhead greatly | |
| $end | |
| $scf | |
| dirscf=.true. | |
| npunch=0 | |
| $end | |
| $basis | |
| gbasis=dftb | |
| $end | |
| $dftb | |
| scc=.true. | |
| ! dftbd=grimme | |
| dftb3=.true. | |
| dampxh=.true. | |
| $end | |
| $fmoprp | |
| nprint=2 | |
| $end | |
| $dftbsk | |
| C C "/home/andersx/projects/slko_3ob/cc.spl" | |
| C H "/home/andersx/projects/slko_3ob/ch.spl" | |
| C O "/home/andersx/projects/slko_3ob/co.spl" | |
| C N "/home/andersx/projects/slko_3ob/cn.spl" | |
| C S "/home/andersx/projects/slko_3ob/cs.spl" | |
| H C "/home/andersx/projects/slko_3ob/hc.spl" | |
| H H "/home/andersx/projects/slko_3ob/hh.spl" | |
| H O "/home/andersx/projects/slko_3ob/ho.spl" | |
| H N "/home/andersx/projects/slko_3ob/hn.spl" | |
| H S "/home/andersx/projects/slko_3ob/hs.spl" | |
| O C "/home/andersx/projects/slko_3ob/oc.spl" | |
| O H "/home/andersx/projects/slko_3ob/oh.spl" | |
| O O "/home/andersx/projects/slko_3ob/oo.spl" | |
| O N "/home/andersx/projects/slko_3ob/on.spl" | |
| O S "/home/andersx/projects/slko_3ob/os.spl" | |
| N C "/home/andersx/projects/slko_3ob/nc.spl" | |
| N H "/home/andersx/projects/slko_3ob/nh.spl" | |
| N O "/home/andersx/projects/slko_3ob/no.spl" | |
| N N "/home/andersx/projects/slko_3ob/nn.spl" | |
| N S "/home/andersx/projects/slko_3ob/ns.spl" | |
| S C "/home/andersx/projects/slko_3ob/sc.spl" | |
| S H "/home/andersx/projects/slko_3ob/sh.spl" | |
| S O "/home/andersx/projects/slko_3ob/so.spl" | |
| S N "/home/andersx/projects/slko_3ob/sn.spl" | |
| S S "/home/andersx/projects/slko_3ob/ss.spl" | |
| $end | |
| $fmo | |
| nbody=2 | |
| nfrag=313 | |
| icharg(1)= -1, -1, -1, -1, 0, 0, 0, 1, 0, 1, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 1, 0, 0, 1, -1, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, -1, 0, 1, 0, 0, 0, 0, 1, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, | |
| 0, -1, 0, -1, 0, 0, 0, 0, 0, 1, | |
| 1, 0, 0, 1, 0, 0, 0, 0, 0, 0, | |
| -1, 1, 0, 0, 0, 0, 1, 0, -2, 0, | |
| 0, 0, 0, 0, 0, 0, 0, -2, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, | |
| 0, 0, 0 | |
| FRGNAM(1)= FRG001, FRG002, FRG003, FRG004, FRG005, | |
| FRG006, FRG007, FRG008, FRG009, FRG010, | |
| FRG011, FRG012, FRG013, FRG014, FRG015, | |
| FRG016, FRG017, FRG018, FRG019, FRG020, | |
| FRG021, FRG022, FRG023, FRG024, FRG025, | |
| FRG026, FRG027, FRG028, FRG029, FRG030, | |
| FRG031, FRG032, FRG033, FRG034, FRG035, | |
| FRG036, FRG037, FRG038, FRG039, FRG040, | |
| FRG041, FRG042, FRG043, FRG044, FRG045, | |
| FRG046, FRG047, FRG048, FRG049, FRG050, | |
| FRG051, FRG052, FRG053, FRG054, FRG055, | |
| FRG056, FRG057, FRG058, FRG059, FRG060, | |
| FRG061, FRG062, FRG063, FRG064, FRG065, | |
| FRG066, FRG067, FRG068, FRG069, FRG070, | |
| FRG071, FRG072, FRG073, FRG074, FRG075, | |
| FRG076, FRG077, FRG078, FRG079, FRG080, | |
| FRG081, FRG082, FRG083, FRG084, FRG085, | |
| FRG086, FRG087, FRG088, FRG089, None090, | |
| None091, FRG092, None093, None094, None095, | |
| None096, None097, None098, WATER099, WATER100, | |
| WATER101, WATER102, WATER103, WATER104, WATER105, | |
| WATER106, WATER107, WATER108, WATER109, WATER110, | |
| WATER111, WATER112, WATER113, WATER114, WATER115, | |
| WATER116, WATER117, WATER118, WATER119, WATER120, | |
| WATER121, WATER122, WATER123, WATER124, WATER125, | |
| WATER126, WATER127, WATER128, WATER129, WATER130, | |
| WATER131, WATER132, WATER133, WATER134, WATER135, | |
| WATER136, WATER137, WATER138, WATER139, WATER140, | |
| WATER141, WATER142, WATER143, WATER144, WATER145, | |
| WATER146, WATER147, WATER148, WATER149, WATER150, | |
| WATER151, WATER152, WATER153, WATER154, WATER155, | |
| WATER156, WATER157, WATER158, WATER159, WATER160, | |
| WATER161, WATER162, WATER163, WATER164, WATER165, | |
| WATER166, WATER167, WATER168, WATER169, WATER170, | |
| WATER171, WATER172, WATER173, WATER174, WATER175, | |
| WATER176, WATER177, WATER178, WATER179, WATER180, | |
| WATER181, WATER182, WATER183, WATER184, WATER185, | |
| WATER186, WATER187, WATER188, WATER189, WATER190, | |
| WATER191, WATER192, WATER193, WATER194, WATER195, | |
| WATER196, WATER197, WATER198, WATER199, WATER200, | |
| WATER201, WATER202, WATER203, WATER204, WATER205, | |
| WATER206, WATER207, WATER208, WATER209, WATER210, | |
| WATER211, WATER212, WATER213, WATER214, WATER215, | |
| WATER216, WATER217, WATER218, WATER219, WATER220, | |
| WATER221, WATER222, WATER223, WATER224, WATER225, | |
| WATER226, WATER227, WATER228, WATER229, WATER230, | |
| WATER231, WATER232, WATER233, WATER234, WATER235, | |
| WATER236, WATER237, WATER238, WATER239, WATER240, | |
| WATER241, WATER242, WATER243, WATER244, WATER245, | |
| WATER246, WATER247, WATER248, WATER249, WATER250, | |
| WATER251, WATER252, WATER253, WATER254, WATER255, | |
| WATER256, WATER257, WATER258, WATER259, WATER260, | |
| WATER261, WATER262, WATER263, WATER264, WATER265, | |
| WATER266, WATER267, WATER268, WATER269, WATER270, | |
| WATER271, WATER272, WATER273, WATER274, WATER275, | |
| WATER276, WATER277, WATER278, WATER279, WATER280, | |
| WATER281, WATER282, WATER283, WATER284, WATER285, | |
| WATER286, WATER287, WATER288, WATER289, WATER290, | |
| WATER291, WATER292, WATER293, WATER294, WATER295, | |
| WATER296, WATER297, WATER298, WATER299, WATER300, | |
| WATER301, WATER302, WATER303, WATER304, WATER305, | |
| WATER306, WATER307, WATER308, WATER309, WATER310, | |
| WATER311, WATER312, WATER313 | |
| INDAT(1)=0 | |
| 31 -44 47 -56 2372 0 | |
| 45 46 57 58 61 -71 0 | |
| 59 60 72 73 76 -86 0 | |
| 74 75 87 88 91 -101 0 | |
| 89 90 102 103 106 -120 0 | |
| 104 105 121 122 125 -139 0 | |
| 123 124 140 141 144 -156 0 | |
| 142 143 157 158 161 -178 0 | |
| 159 160 179 180 183 -192 0 | |
| 181 182 193 -214 2373 0 | |
| 269 -287 290 -302 2378 0 | |
| 288 289 303 304 307 -321 0 | |
| 305 306 322 323 326 -340 0 | |
| 324 325 341 342 345 -351 0 | |
| 343 344 352 353 356 -361 0 | |
| 354 355 362 363 366 -375 0 | |
| 364 365 376 -389 2379 0 | |
| 390 -410 413 -425 2380 0 | |
| 411 412 426 427 430 -435 0 | |
| 428 429 436 437 440 -451 0 | |
| 438 439 452 453 456 -471 0 | |
| 454 455 472 473 476 -485 0 | |
| 474 475 486 487 490 -495 0 | |
| 488 489 496 497 500 -517 0 | |
| 498 499 518 519 522 -527 0 | |
| 520 521 528 529 532 -543 0 | |
| 530 531 544 545 548 -567 0 | |
| 546 547 568 569 572 -582 0 | |
| 570 571 583 584 587 -601 0 | |
| 585 586 602 603 606 -612 0 | |
| 604 605 613 614 617 -619 0 | |
| 615 616 620 621 624 -643 0 | |
| 622 623 644 645 648 -660 0 | |
| 646 647 661 662 665 -681 0 | |
| 663 664 682 683 686 -697 0 | |
| 684 685 698 699 702 -711 0 | |
| 700 701 712 713 716 -727 0 | |
| 714 715 728 729 732 -741 0 | |
| 730 731 742 743 746 -752 0 | |
| 744 745 753 754 757 -769 0 | |
| 755 756 770 771 774 -786 0 | |
| 772 773 787 -801 2381 0 | |
| 802 -814 817 -831 2382 0 | |
| 815 816 832 833 836 -855 0 | |
| 834 835 856 857 860 -871 0 | |
| 858 859 872 873 876 -888 0 | |
| 874 875 889 -905 2383 0 | |
| 937 -945 948 -962 2388 0 | |
| 946 947 963 964 967 -986 0 | |
| 965 966 987 988 991 -993 0 | |
| 989 990 994 995 998 -1003 0 | |
| 996 997 1004 1005 1008 -1017 0 | |
| 1006 1007 1018 -1031 2389 0 | |
| 1070 -1090 1093 -1107 2394 0 | |
| 1091 1092 1108 1109 1112 -1118 0 | |
| 1110 1111 1119 1120 1123 -1128 0 | |
| 1121 1122 1129 1130 1133 -1142 0 | |
| 1131 1132 1143 1144 1147 -1156 0 | |
| 1145 1146 1157 1158 1161 -1168 0 | |
| 1159 1160 1169 -1187 2395 0 | |
| 1188 -1206 1209 -1221 2396 0 | |
| 1207 1208 1222 1223 1226 -1236 0 | |
| 1224 1225 1237 1238 1241 -1253 0 | |
| 1239 1240 1254 1255 1258 -1265 0 | |
| 1256 1257 1266 1267 1270 -1281 0 | |
| 1268 1269 1282 1283 1286 -1295 0 | |
| 1284 1285 1296 1297 1300 -1302 0 | |
| 1298 1299 1303 1304 1307 -1309 0 | |
| 1305 1306 1310 1311 1314 -1328 0 | |
| 1312 1313 1329 1330 1333 -1350 0 | |
| 1331 1332 1351 1352 1355 -1372 0 | |
| 1353 1354 1373 1374 1377 -1383 0 | |
| 1375 1376 1384 1385 1388 -1402 0 | |
| 1386 1387 1403 1404 1407 -1426 0 | |
| 1405 1406 1427 1428 1431 -1442 0 | |
| 1429 1430 1443 1444 1447 -1459 0 | |
| 1445 1446 1460 -1476 2397 0 | |
| 1477 -1495 1498 -1509 2398 0 | |
| 1496 1497 1510 1511 1514 -1530 0 | |
| 1512 1513 1531 1532 1535 -1549 0 | |
| 1533 1534 1550 1551 1554 -1564 0 | |
| 1552 1553 1565 1566 1569 -1586 0 | |
| 1567 1568 1587 1588 1591 -1596 0 | |
| 1589 1590 1597 1598 1601 -1612 0 | |
| 1599 1600 1613 1614 1617 -1628 0 | |
| 1615 1616 1629 1630 1633 -1647 0 | |
| 1631 1632 1648 1649 1652 -1671 0 | |
| 1650 1651 1672 1673 1676 -1685 0 | |
| 1674 1675 1686 -1698 0 | |
| 1 -14 2368 2369 0 | |
| 15 -30 2370 2371 0 | |
| 215 -252 2374 2375 0 | |
| 253 -268 2376 2377 0 | |
| 906 -919 2384 2385 0 | |
| 920 -936 2386 2387 0 | |
| 1032 -1050 2390 2391 0 | |
| 1051 -1069 2392 2393 0 | |
| 1699 -1722 0 | |
| 1723 -1725 0 | |
| 1726 -1728 0 | |
| 1729 -1731 0 | |
| 1732 -1734 0 | |
| 1735 -1737 0 | |
| 1738 -1740 0 | |
| 1741 -1743 0 | |
| 1744 -1746 0 | |
| 1747 -1749 0 | |
| 1750 -1752 0 | |
| 1753 -1755 0 | |
| 1756 -1758 0 | |
| 1759 -1761 0 | |
| 1762 -1764 0 | |
| 1765 -1767 0 | |
| 1768 -1770 0 | |
| 1771 -1773 0 | |
| 1774 -1776 0 | |
| 1777 -1779 0 | |
| 1780 -1782 0 | |
| 1783 -1785 0 | |
| 1786 -1788 0 | |
| 1789 -1791 0 | |
| 1792 -1794 0 | |
| 1795 -1797 0 | |
| 1798 -1800 0 | |
| 1801 -1803 0 | |
| 1804 -1806 0 | |
| 1807 -1809 0 | |
| 1810 -1812 0 | |
| 1813 -1815 0 | |
| 1816 -1818 0 | |
| 1819 -1821 0 | |
| 1822 -1824 0 | |
| 1825 -1827 0 | |
| 1828 -1830 0 | |
| 1831 -1833 0 | |
| 1834 -1836 0 | |
| 1837 -1839 0 | |
| 1840 -1842 0 | |
| 1843 -1845 0 | |
| 1846 -1848 0 | |
| 1849 -1851 0 | |
| 1852 -1854 0 | |
| 1855 -1857 0 | |
| 1858 -1860 0 | |
| 1861 -1863 0 | |
| 1864 -1866 0 | |
| 1867 -1869 0 | |
| 1870 -1872 0 | |
| 1873 -1875 0 | |
| 1876 -1878 0 | |
| 1879 -1881 0 | |
| 1882 -1884 0 | |
| 1885 -1887 0 | |
| 1888 -1890 0 | |
| 1891 -1893 0 | |
| 1894 -1896 0 | |
| 1897 -1899 0 | |
| 1900 -1902 0 | |
| 1903 -1905 0 | |
| 1906 -1908 0 | |
| 1909 -1911 0 | |
| 1912 -1914 0 | |
| 1915 -1917 0 | |
| 1918 -1920 0 | |
| 1921 -1923 0 | |
| 1924 -1926 0 | |
| 1927 -1929 0 | |
| 1930 -1932 0 | |
| 1933 -1935 0 | |
| 1936 -1938 0 | |
| 1939 -1941 0 | |
| 1942 -1944 0 | |
| 1945 -1947 0 | |
| 1948 -1950 0 | |
| 1951 -1953 0 | |
| 1954 -1956 0 | |
| 1957 -1959 0 | |
| 1960 -1962 0 | |
| 1963 -1965 0 | |
| 1966 -1968 0 | |
| 1969 -1971 0 | |
| 1972 -1974 0 | |
| 1975 -1977 0 | |
| 1978 -1980 0 | |
| 1981 -1983 0 | |
| 1984 -1986 0 | |
| 1987 -1989 0 | |
| 1990 -1992 0 | |
| 1993 -1995 0 | |
| 1996 -1998 0 | |
| 1999 -2001 0 | |
| 2002 -2004 0 | |
| 2005 -2007 0 | |
| 2008 -2010 0 | |
| 2011 -2013 0 | |
| 2014 -2016 0 | |
| 2017 -2019 0 | |
| 2020 -2022 0 | |
| 2023 -2025 0 | |
| 2026 -2028 0 | |
| 2029 -2031 0 | |
| 2032 -2034 0 | |
| 2035 -2037 0 | |
| 2038 -2040 0 | |
| 2041 -2043 0 | |
| 2044 -2046 0 | |
| 2047 -2049 0 | |
| 2050 -2052 0 | |
| 2053 -2055 0 | |
| 2056 -2058 0 | |
| 2059 -2061 0 | |
| 2062 -2064 0 | |
| 2065 -2067 0 | |
| 2068 -2070 0 | |
| 2071 -2073 0 | |
| 2074 -2076 0 | |
| 2077 -2079 0 | |
| 2080 -2082 0 | |
| 2083 -2085 0 | |
| 2086 -2088 0 | |
| 2089 -2091 0 | |
| 2092 -2094 0 | |
| 2095 -2097 0 | |
| 2098 -2100 0 | |
| 2101 -2103 0 | |
| 2104 -2106 0 | |
| 2107 -2109 0 | |
| 2110 -2112 0 | |
| 2113 -2115 0 | |
| 2116 -2118 0 | |
| 2119 -2121 0 | |
| 2122 -2124 0 | |
| 2125 -2127 0 | |
| 2128 -2130 0 | |
| 2131 -2133 0 | |
| 2134 -2136 0 | |
| 2137 -2139 0 | |
| 2140 -2142 0 | |
| 2143 -2145 0 | |
| 2146 -2148 0 | |
| 2149 -2151 0 | |
| 2152 -2154 0 | |
| 2155 -2157 0 | |
| 2158 -2160 0 | |
| 2161 -2163 0 | |
| 2164 -2166 0 | |
| 2167 -2169 0 | |
| 2170 -2172 0 | |
| 2173 -2175 0 | |
| 2176 -2178 0 | |
| 2179 -2181 0 | |
| 2182 -2184 0 | |
| 2185 -2187 0 | |
| 2188 -2190 0 | |
| 2191 -2193 0 | |
| 2194 -2196 0 | |
| 2197 -2199 0 | |
| 2200 -2202 0 | |
| 2203 -2205 0 | |
| 2206 -2208 0 | |
| 2209 -2211 0 | |
| 2212 -2214 0 | |
| 2215 -2217 0 | |
| 2218 -2220 0 | |
| 2221 -2223 0 | |
| 2224 -2226 0 | |
| 2227 -2229 0 | |
| 2230 -2232 0 | |
| 2233 -2235 0 | |
| 2236 -2238 0 | |
| 2239 -2241 0 | |
| 2242 -2244 0 | |
| 2245 -2247 0 | |
| 2248 -2250 0 | |
| 2251 -2253 0 | |
| 2254 -2256 0 | |
| 2257 -2259 0 | |
| 2260 -2262 0 | |
| 2263 -2265 0 | |
| 2266 -2268 0 | |
| 2269 -2271 0 | |
| 2272 -2274 0 | |
| 2275 -2277 0 | |
| 2278 -2280 0 | |
| 2281 -2283 0 | |
| 2284 -2286 0 | |
| 2287 -2289 0 | |
| 2290 -2292 0 | |
| 2293 -2295 0 | |
| 2296 -2298 0 | |
| 2299 -2301 0 | |
| 2302 -2304 0 | |
| 2305 -2307 0 | |
| 2308 -2310 0 | |
| 2311 -2313 0 | |
| 2314 -2316 0 | |
| 2317 -2319 0 | |
| 2320 -2322 0 | |
| 2323 -2325 0 | |
| 2326 -2328 0 | |
| 2329 -2331 0 | |
| 2332 -2334 0 | |
| 2335 -2337 0 | |
| 2338 -2340 0 | |
| 2341 -2343 0 | |
| 2344 -2346 0 | |
| 2347 -2349 0 | |
| 2350 -2352 0 | |
| 2353 -2355 0 | |
| 2356 -2358 0 | |
| 2359 -2361 0 | |
| 2362 -2364 0 | |
| 2365 -2367 0 | |
| $end | |
| $fmohyb | |
| DFTB-C 4 4 | |
| 1 0 0.558756 0.000000 0.000000 0.829332 | |
| 0 1 0.558757 0.781901 0.000000 -0.276445 | |
| 0 1 0.558756 -0.390951 0.677146 -0.276445 | |
| 0 1 0.558756 -0.390951 -0.677146 -0.276445 | |
| $end | |
| $fmobnd | |
| -44 45 DFTB-C | |
| -58 59 DFTB-C | |
| -73 74 DFTB-C | |
| -88 89 DFTB-C | |
| -103 104 DFTB-C | |
| -122 123 DFTB-C | |
| -141 142 DFTB-C | |
| -158 159 DFTB-C | |
| -180 181 DFTB-C | |
| -287 288 DFTB-C | |
| -304 305 DFTB-C | |
| -323 324 DFTB-C | |
| -342 343 DFTB-C | |
| -353 354 DFTB-C | |
| -363 364 DFTB-C | |
| -410 411 DFTB-C | |
| -427 428 DFTB-C | |
| -437 438 DFTB-C | |
| -453 454 DFTB-C | |
| -473 474 DFTB-C | |
| -487 488 DFTB-C | |
| -497 498 DFTB-C | |
| -519 520 DFTB-C | |
| -529 530 DFTB-C | |
| -545 546 DFTB-C | |
| -569 570 DFTB-C | |
| -584 585 DFTB-C | |
| -603 604 DFTB-C | |
| -614 615 DFTB-C | |
| -621 622 DFTB-C | |
| -645 646 DFTB-C | |
| -662 663 DFTB-C | |
| -683 684 DFTB-C | |
| -699 700 DFTB-C | |
| -713 714 DFTB-C | |
| -729 730 DFTB-C | |
| -743 744 DFTB-C | |
| -754 755 DFTB-C | |
| -771 772 DFTB-C | |
| -814 815 DFTB-C | |
| -833 834 DFTB-C | |
| -857 858 DFTB-C | |
| -873 874 DFTB-C | |
| -945 946 DFTB-C | |
| -964 965 DFTB-C | |
| -988 989 DFTB-C | |
| -995 996 DFTB-C | |
| -1005 1006 DFTB-C | |
| -1090 1091 DFTB-C | |
| -1109 1110 DFTB-C | |
| -1120 1121 DFTB-C | |
| -1130 1131 DFTB-C | |
| -1144 1145 DFTB-C | |
| -1158 1159 DFTB-C | |
| -1206 1207 DFTB-C | |
| -1223 1224 DFTB-C | |
| -1238 1239 DFTB-C | |
| -1255 1256 DFTB-C | |
| -1267 1268 DFTB-C | |
| -1283 1284 DFTB-C | |
| -1297 1298 DFTB-C | |
| -1304 1305 DFTB-C | |
| -1311 1312 DFTB-C | |
| -1330 1331 DFTB-C | |
| -1352 1353 DFTB-C | |
| -1374 1375 DFTB-C | |
| -1385 1386 DFTB-C | |
| -1404 1405 DFTB-C | |
| -1428 1429 DFTB-C | |
| -1444 1445 DFTB-C | |
| -1495 1496 DFTB-C | |
| -1511 1512 DFTB-C | |
| -1532 1533 DFTB-C | |
| -1551 1552 DFTB-C | |
| -1566 1567 DFTB-C | |
| -1588 1589 DFTB-C | |
| -1598 1599 DFTB-C | |
| -1614 1615 DFTB-C | |
| -1630 1631 DFTB-C | |
| -1649 1650 DFTB-C | |
| -1673 1674 DFTB-C | |
| $end | |
| $data | |
| FMO calculation : input.xyz | |
| C1 | |
| C 6 | |
| O 8 | |
| H 1 | |
| N 7 | |
| S 16 | |
| $end | |
| $fmoxyz | |
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| H H 29.002000000000 60.638000000000 25.279000000000 | |
| H H 29.009000000000 60.640000000000 27.074000000000 | |
| N N 31.200000000000 51.298000000000 22.657000000000 | |
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| H H 51.162000000000 64.966000000000 33.503000000000 | |
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| H H 48.334000000000 56.330000000000 46.359000000000 | |
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| H H 38.941000000000 70.942000000000 30.361000000000 | |
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| H H 45.076000000000 72.272000000000 33.846000000000 | |
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| H H 45.051000000000 52.615000000000 47.996000000000 | |
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| O O 46.770000000000 72.129000000000 37.151000000000 | |
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| O O 34.074000000000 69.961000000000 36.805000000000 | |
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| H H 53.415000000000 46.432000000000 24.528000000000 | |
| H H 55.168000000000 44.581000000000 27.774000000000 | |
| H H 55.182000000000 45.023000000000 30.862000000000 | |
| H H 57.078000000000 44.014000000000 34.400000000000 | |
| H H 54.702000000000 45.972000000000 39.177000000000 | |
| H H 56.893000000000 55.062000000000 25.625000000000 | |
| H H 56.393000000000 53.573000000000 23.729000000000 | |
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| H H 44.504000000000 59.937000000000 13.750000000000 | |
| H H 41.231000000000 58.489000000000 15.408000000000 | |
| H H 39.186000000000 56.901000000000 17.318000000000 | |
| H H 46.242000000000 40.628000000000 35.979000000000 | |
| H H 48.382000000000 42.554000000000 36.622000000000 | |
| H H 40.570000000000 39.327000000000 28.974000000000 | |
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| H H 43.091000000000 53.145000000000 16.173000000000 | |
| H H 41.746000000000 43.814000000000 18.193000000000 | |
| H H 40.497000000000 42.529000000000 21.935000000000 | |
| H H 38.727000000000 42.412000000000 24.404000000000 | |
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| H H 35.618000000000 59.095000000000 17.402000000000 | |
| H H 26.979000000000 54.934000000000 39.572000000000 | |
| H H 22.834000000000 59.979000000000 30.147000000000 | |
| H H 24.305000000000 59.699000000000 28.252000000000 | |
| H H 24.485000000000 64.423000000000 26.178000000000 | |
| H H 24.566000000000 64.088000000000 23.817000000000 | |
| H H 31.580000000000 50.928000000000 21.786000000000 | |
| H H 26.359000000000 44.245000000000 38.190000000000 | |
| H H 31.656000000000 45.803000000000 27.277000000000 | |
| H H 31.732000000000 56.385000000000 19.147000000000 | |
| H H 33.613000000000 65.870000000000 25.175000000000 | |
| $end |
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