From>>>
ATOM 1 ca 2 o 3 h 4 h 5 o
dE/dx 0.2057422D-01 0.2463722D-01-0.1068047D-01-0.1495280D-01-0.3725362D-02
dE/dy -0.7179106D-02-0.1554542D-01 0.1016889D-01 0.3268502D-02-0.4888578D-01
dE/dz -0.5600872D-02 0.3110649D-01-0.4088230D-02-0.2295107D-01-0.2832048D-01
ATOM 6 h 7 h 8 o 9 h 10 h
dE/dx 0.9525615D-02-0.9503037D-02 0.1689507D-01 0.7277895D-03-0.2111557D-01
dE/dy 0.3902392D-01 0.1220264D-01 0.5837539D-01-0.1350591D-02-0.6110345D-01
dE/dz 0.2086767D-01 0.1308971D-01 0.4212211D-01-0.3857783D-02-0.3506507D-01
ATOM 11 o 12 h 13 h 14 o 15 h
dE/dx -0.1542481D-01 0.9872019D-02-0.2025238D-02 0.6888561D-02 0.1057477D-01
dE/dy -0.1334465D-01 0.3666496D-02 0.1088555D-01 0.2137170D-01-0.6013097D-02
dE/dz 0.2977948D-01-0.1278534D-01-0.1272541D-01 0.4976557D-02-0.5361850D-03
ATOM 16 h 17 o 18 h 19 h 20 o
dE/dx -0.1607803D-01-0.4466439D-02-0.8633477D-02 0.1463235D-01-0.1256357D-01
dE/dy -0.1357829D-01-0.2266521D-01 0.4109669D-01-0.4789354D-02-0.3342545D-01
dE/dz -0.6053460D-02-0.3893747D-02-0.1146559D-01 0.1447851D-01 0.2771696D-01
ATOM 21 h 22 h 23 o 24 h 25 h
dE/dx 0.1159822D-02 0.6070351D-02 0.8284857D-02-0.6641931D-03-0.1313546D-01
dE/dy 0.1192183D-01 0.1009477D-01-0.5001876D-02-0.2469536D-02 0.1214988D-01
dE/dz -0.3776217D-01 0.4180746D-02 0.5491223D-02 0.2433015D-02-0.8376573D-02
ATOM 26 o 27 h 28 h 29 o 30 h
dE/dx 0.1103057D-01-0.1328518D-01 0.9606614D-02 0.3365380D-02 0.4944141D-02
dE/dy -0.1885375D-01 0.2136716D-01-0.2015923D-03 0.1388877D-01-0.5653677D-02
dE/dz 0.2716471D-01-0.3088887D-01-0.2871229D-02-0.8382806D-03 0.3075100D-02
ATOM 31 h
dE/dx -0.1252600D-01
dE/dy -0.8830054D-02
dE/dz 0.1604802D-02
TO>>>
1 ca 0.2057422D-01 -0.7179106D-02 -0.5600872D-02
2 o 0.2463722D-01 -0.1554542D-01 0.3110649D-01
3 h -0.1068047D-01 0.1016889D-01 -0.4088230D-02
4 h -0.1495280D-01 0.3268502D-02 -0.2295107D-01
etc..
Thank you very much
wan