mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
50 lines
3.4 KiB
Text
50 lines
3.4 KiB
Text
HEADER
|
|
TITLE
|
|
TITLE 2
|
|
TITLE 3
|
|
REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996
|
|
ATOM 1 C1 coc 1 -2.175 -2.867 0.137 0.00 C
|
|
ATOM 2 2H1 coc 1 -2.645 -2.617 -0.814 0.00 H
|
|
ATOM 3 3H1 coc 1 -2.802 -3.594 0.654 0.00 H
|
|
ATOM 4 O coc 1 -1.800 -1.791 1.044 0.00 O
|
|
ATOM 5 C2 coc 1 -2.977 -0.996 1.397 0.00 C
|
|
ATOM 6 2H2 coc 1 -3.453 -0.709 0.459 0.00 H
|
|
ATOM 7 3H2 coc 1 -3.692 -1.638 1.910 0.00 H
|
|
ATOM 8 C1 coc 2 -2.598 0.245 2.176 0.00 C
|
|
ATOM 9 2H1 coc 2 -3.518 0.706 2.536 0.00 H
|
|
ATOM 10 3H1 coc 2 -2.034 0.011 3.079 0.00 H
|
|
ATOM 11 O coc 2 -1.961 1.260 1.370 0.00 O
|
|
ATOM 12 C2 coc 2 -1.411 2.327 2.079 0.00 C
|
|
ATOM 13 2H2 coc 2 -0.716 1.827 2.753 0.00 H
|
|
ATOM 14 3H2 coc 2 -2.152 2.758 2.751 0.00 H
|
|
ATOM 15 C1 coc 3 -0.636 3.302 1.211 0.00 C
|
|
ATOM 16 2H1 coc 3 -1.265 3.422 0.329 0.00 H
|
|
ATOM 17 3H1 coc 3 -0.553 4.180 1.852 0.00 H
|
|
ATOM 18 O coc 3 0.539 2.589 1.067 0.00 O
|
|
ATOM 19 C2 coc 3 1.542 3.346 0.292 0.00 C
|
|
ATOM 20 2H2 coc 3 2.562 2.966 0.353 0.00 H
|
|
ATOM 21 3H2 coc 3 1.449 4.379 0.630 0.00 H
|
|
ATOM 22 C1 coc 4 1.106 3.161 -1.163 0.00 C
|
|
ATOM 23 2H1 coc 4 0.106 3.587 -1.238 0.00 H
|
|
ATOM 24 3H1 coc 4 1.728 3.807 -1.784 0.00 H
|
|
ATOM 25 O coc 4 1.130 1.836 -1.653 0.00 O
|
|
ATOM 26 C2 coc 4 2.387 1.271 -1.774 0.00 C
|
|
ATOM 27 2H2 coc 4 3.021 1.474 -0.911 0.00 H
|
|
ATOM 28 3H2 coc 4 2.914 1.740 -2.605 0.00 H
|
|
ATOM 29 C1 coc 5 2.260 -0.212 -2.178 0.00 C
|
|
ATOM 30 2H1 coc 5 1.462 -0.273 -2.918 0.00 H
|
|
ATOM 31 3H1 coc 5 3.216 -0.478 -2.629 0.00 H
|
|
ATOM 32 O coc 5 1.982 -0.998 -1.137 0.00 O
|
|
ATOM 33 C2 coc 5 2.261 -2.346 -1.464 0.00 C
|
|
ATOM 34 2H2 coc 5 3.276 -2.531 -1.112 0.00 H
|
|
ATOM 35 3H2 coc 5 2.289 -2.625 -2.517 0.00 H
|
|
ATOM 36 C1 coc 6 1.297 -3.150 -0.580 0.00 C
|
|
ATOM 37 2H1 coc 6 1.295 -2.792 0.450 0.00 H
|
|
ATOM 38 3H1 coc 6 1.448 -4.229 -0.613 0.00 H
|
|
ATOM 39 O coc 6 -0.085 -2.923 -0.999 0.00 O
|
|
ATOM 40 C2 coc 6 -0.993 -3.789 -0.214 0.00 C
|
|
ATOM 41 2H2 coc 6 -1.306 -4.719 -0.689 0.00 H
|
|
ATOM 42 3H2 coc 6 -0.529 -4.027 0.742 0.00 H
|
|
ATOM 43 Na NaK 7 0.039 -0.889 -0.284 0.00 Na
|
|
TER
|
|
END
|