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masm_conf_xtb_L13.xtbopt.sdf
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L65
xtb 12202207453D
xtb: 6.4.1 (afa7bdf)
60 64 0 0 0 999 V2000
5.3323 0.1728 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 -1.1150 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 -1.3741 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 -2.2628 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -1.0301 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -2.1472 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -2.1476 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 -1.0113 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 0.1195 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 0.1008 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 1.0779 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 2.3523 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 3.0451 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 4.4419 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 4.3911 3.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 5.3956 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 5.0034 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 2.4218 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 1.1608 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 0.4828 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 -0.7735 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9084 -1.7753 -0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 -3.6162 -0.9251 Cu 0 0 0 0 0 2 0 0 0 0 0 0
-3.3109 -3.9958 -1.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -5.0936 -1.5392 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.3619 -6.2629 -1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 -5.0594 -1.7982 C 0 0 0 0 0 3 0 0 0 0 0 0
-6.0162 -3.8326 -1.7830 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.2815 -2.6887 -1.5114 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.9248 -2.7956 -1.2518 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1406 -1.5285 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -0.4482 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 0.3890 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 1.0175 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4088 0.0585 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 -0.5749 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0878 -1.4132 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5945 -2.3148 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 -2.3172 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -2.0989 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -3.2207 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -3.0366 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 -3.0516 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 0.9769 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2541 2.7710 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 5.3806 3.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 3.7127 4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 4.0441 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 5.0889 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 5.4142 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 6.4050 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 4.3910 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 6.0077 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 5.0636 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 2.9416 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 0.7311 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 -6.1175 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 -5.9808 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0751 -3.7692 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7232 -1.7054 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 42 1 0 0 0 0
7 8 2 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 44 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 55 1 0 0 0 0
19 20 2 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
M END
> <total energy / Eh>
-90.831561176610
> <gradient norm / Eh/a0>
0.000764284272
$$$$