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masm_conf_xtb_L45.xtbopt.sdf
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L92
xtb 01102303193D
xtb: 6.4.1 (afa7bdf)
43 48 0 0 0 999 V2000
0.3029 -0.3774 1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3631 -0.0316 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 0.4107 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 0.1941 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 0.4412 0.2350 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2892 0.0434 0.8373 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4958 0.2782 0.2139 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5337 0.9066 -1.0240 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3546 1.3127 -1.6320 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1396 1.0833 -1.0165 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8571 1.5647 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 1.4205 -3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 0.9437 -1.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 1.0463 -1.7184 Cu 0 0 0 0 0 2 0 0 0 0 0 0
-0.6689 0.0213 -0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -0.3230 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 0.3842 -0.2701 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0177 1.4467 -1.1611 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.2362 1.9911 -1.5131 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4216 1.4825 -0.9822 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4202 0.4085 -0.1099 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.2062 -0.1586 0.2490 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.8103 -1.2747 1.0640 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.3944 -1.3559 0.9945 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7091 -2.3865 1.6260 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4472 -3.2978 2.3574 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.8336 -3.2092 2.4521 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5261 -2.2038 1.8032 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7331 -0.2576 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2516 -0.4485 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4161 -0.0285 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4791 1.0822 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3736 1.8057 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 2.6619 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 0.4789 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 1.8278 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 2.8181 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 1.9345 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3465 0.0153 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -2.4663 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -4.1019 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 -3.9416 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6022 -2.1413 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 15 1 0 0 0 0
3 4 2 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
M END
> <total energy / Eh>
-75.557539262052
> <gradient norm / Eh/a0>
0.000555557227
$$$$