| /dports/science/mpqc/mpqc-2.3.1/src/bin/mpqc/validate/ref/ |
| H A D | symm1_cubscfsto3gd2h.out | 218 BEND b1 125.26439 6 14 9 H-C-C
219 BEND b2 125.26439 7 15 9 H-C-C
220 BEND b3 125.26439 8 16 9 H-C-C
221 BEND b4 125.26439 5 13 10 H-C-C
222 BEND b5 125.26439 7 15 10 H-C-C
223 BEND b6 90.00000 9 15 10 C-C-C
224 BEND b7 125.26439 8 16 10 H-C-C
225 BEND b8 90.00000 9 16 10 C-C-C
226 BEND b9 125.26439 5 13 11 H-C-C
227 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubscfsto3gc2.out | 218 BEND b1 125.26439 6 14 9 H-C-C
219 BEND b2 125.26439 7 15 9 H-C-C
220 BEND b3 125.26439 8 16 9 H-C-C
221 BEND b4 125.26439 5 13 10 H-C-C
222 BEND b5 125.26439 7 15 10 H-C-C
223 BEND b6 90.00000 9 15 10 C-C-C
224 BEND b7 125.26439 8 16 10 H-C-C
225 BEND b8 90.00000 9 16 10 C-C-C
226 BEND b9 125.26439 5 13 11 H-C-C
227 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubscfsto3gc2v.out | 218 BEND b1 125.26439 6 14 9 H-C-C
219 BEND b2 125.26439 7 15 9 H-C-C
220 BEND b3 125.26439 8 16 9 H-C-C
221 BEND b4 125.26439 5 13 10 H-C-C
222 BEND b5 125.26439 7 15 10 H-C-C
223 BEND b6 90.00000 9 15 10 C-C-C
224 BEND b7 125.26439 8 16 10 H-C-C
225 BEND b8 90.00000 9 16 10 C-C-C
226 BEND b9 125.26439 5 13 11 H-C-C
227 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubscfsto3gci.out | 218 BEND b1 125.26439 6 14 9 H-C-C
219 BEND b2 125.26439 7 15 9 H-C-C
220 BEND b3 125.26439 8 16 9 H-C-C
221 BEND b4 125.26439 5 13 10 H-C-C
222 BEND b5 125.26439 7 15 10 H-C-C
223 BEND b6 90.00000 9 15 10 C-C-C
224 BEND b7 125.26439 8 16 10 H-C-C
225 BEND b8 90.00000 9 16 10 C-C-C
226 BEND b9 125.26439 5 13 11 H-C-C
227 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubscfsto3gc1.out | 218 BEND b1 125.26439 6 14 9 H-C-C
219 BEND b2 125.26439 7 15 9 H-C-C
220 BEND b3 125.26439 8 16 9 H-C-C
221 BEND b4 125.26439 5 13 10 H-C-C
222 BEND b5 125.26439 7 15 10 H-C-C
223 BEND b6 90.00000 9 15 10 C-C-C
224 BEND b7 125.26439 8 16 10 H-C-C
225 BEND b8 90.00000 9 16 10 C-C-C
226 BEND b9 125.26439 5 13 11 H-C-C
227 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubscfsto3gcs.out | 218 BEND b1 125.26439 6 14 9 H-C-C
219 BEND b2 125.26439 7 15 9 H-C-C
220 BEND b3 125.26439 8 16 9 H-C-C
221 BEND b4 125.26439 5 13 10 H-C-C
222 BEND b5 125.26439 7 15 10 H-C-C
223 BEND b6 90.00000 9 15 10 C-C-C
224 BEND b7 125.26439 8 16 10 H-C-C
225 BEND b8 90.00000 9 16 10 C-C-C
226 BEND b9 125.26439 5 13 11 H-C-C
227 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubmp284sto3gc1.out | 311 BEND b1 125.26439 6 14 9 H-C-C
312 BEND b2 125.26439 7 15 9 H-C-C
313 BEND b3 125.26439 8 16 9 H-C-C
314 BEND b4 125.26439 5 13 10 H-C-C
315 BEND b5 125.26439 7 15 10 H-C-C
316 BEND b6 90.00000 9 15 10 C-C-C
317 BEND b7 125.26439 8 16 10 H-C-C
318 BEND b8 90.00000 9 16 10 C-C-C
319 BEND b9 125.26439 5 13 11 H-C-C
320 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubmp284sto3gc2.out | 313 BEND b1 125.26439 6 14 9 H-C-C
314 BEND b2 125.26439 7 15 9 H-C-C
315 BEND b3 125.26439 8 16 9 H-C-C
316 BEND b4 125.26439 5 13 10 H-C-C
317 BEND b5 125.26439 7 15 10 H-C-C
318 BEND b6 90.00000 9 15 10 C-C-C
319 BEND b7 125.26439 8 16 10 H-C-C
320 BEND b8 90.00000 9 16 10 C-C-C
321 BEND b9 125.26439 5 13 11 H-C-C
322 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubmp284sto3gc2v.out | 313 BEND b1 125.26439 6 14 9 H-C-C
314 BEND b2 125.26439 7 15 9 H-C-C
315 BEND b3 125.26439 8 16 9 H-C-C
316 BEND b4 125.26439 5 13 10 H-C-C
317 BEND b5 125.26439 7 15 10 H-C-C
318 BEND b6 90.00000 9 15 10 C-C-C
319 BEND b7 125.26439 8 16 10 H-C-C
320 BEND b8 90.00000 9 16 10 C-C-C
321 BEND b9 125.26439 5 13 11 H-C-C
322 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubmp284sto3gcs.out | 313 BEND b1 125.26439 6 14 9 H-C-C
314 BEND b2 125.26439 7 15 9 H-C-C
315 BEND b3 125.26439 8 16 9 H-C-C
316 BEND b4 125.26439 5 13 10 H-C-C
317 BEND b5 125.26439 7 15 10 H-C-C
318 BEND b6 90.00000 9 15 10 C-C-C
319 BEND b7 125.26439 8 16 10 H-C-C
320 BEND b8 90.00000 9 16 10 C-C-C
321 BEND b9 125.26439 5 13 11 H-C-C
322 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubmp284sto3gd2h.out | 313 BEND b1 125.26439 6 14 9 H-C-C
314 BEND b2 125.26439 7 15 9 H-C-C
315 BEND b3 125.26439 8 16 9 H-C-C
316 BEND b4 125.26439 5 13 10 H-C-C
317 BEND b5 125.26439 7 15 10 H-C-C
318 BEND b6 90.00000 9 15 10 C-C-C
319 BEND b7 125.26439 8 16 10 H-C-C
320 BEND b8 90.00000 9 16 10 C-C-C
321 BEND b9 125.26439 5 13 11 H-C-C
322 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | symm1_cubmp284sto3gci.out | 313 BEND b1 125.26439 6 14 9 H-C-C
314 BEND b2 125.26439 7 15 9 H-C-C
315 BEND b3 125.26439 8 16 9 H-C-C
316 BEND b4 125.26439 5 13 10 H-C-C
317 BEND b5 125.26439 7 15 10 H-C-C
318 BEND b6 90.00000 9 15 10 C-C-C
319 BEND b7 125.26439 8 16 10 H-C-C
320 BEND b8 90.00000 9 16 10 C-C-C
321 BEND b9 125.26439 5 13 11 H-C-C
322 BEND b10 90.00000 10 13 11 C-C-C
[all …]
|
| H A D | dft_b2h6hfs631gsauto.out | 234 BEND b1 122.10866 1 3 2 H-B-H
235 BEND b2 109.09178 1 3 4 H-B-H
236 BEND b3 109.09178 2 3 4 H-B-H
237 BEND b4 47.48230 3 6 4 B-B-H
238 BEND b5 109.09178 1 3 5 H-B-H
239 BEND b6 109.09178 2 3 5 H-B-H
240 BEND b7 94.96460 4 3 5 H-B-H
241 BEND b8 47.48230 3 6 5 B-B-H
242 BEND b9 94.96460 4 6 5 H-B-H
243 BEND b10 118.94567 1 3 6 H-B-B
[all …]
|
| H A D | dft_b2h6hfsultrafine631gsauto.out | 234 BEND b1 122.10866 1 3 2 H-B-H
235 BEND b2 109.09178 1 3 4 H-B-H
236 BEND b3 109.09178 2 3 4 H-B-H
237 BEND b4 47.48230 3 6 4 B-B-H
238 BEND b5 109.09178 1 3 5 H-B-H
239 BEND b6 109.09178 2 3 5 H-B-H
240 BEND b7 94.96460 4 3 5 H-B-H
241 BEND b8 47.48230 3 6 5 B-B-H
242 BEND b9 94.96460 4 6 5 H-B-H
243 BEND b10 118.94567 1 3 6 H-B-B
[all …]
|
| /dports/science/afni/afni-AFNI_21.3.16/src/scripts_install/ |
| H A D | @Atlasize | 32 goto BEND
82 goto BEND
91 goto BEND
153 goto BEND
164 goto BEND
175 goto BEND
186 goto BEND
218 goto BEND
332 goto BEND
340 goto BEND
[all …]
|
| /dports/science/afni/afni-AFNI_21.3.16/src/ |
| H A D | @RegroupLabels | 22 goto BEND
29 goto BEND
53 goto BEND
60 goto BEND
123 goto BEND
131 goto BEND
179 goto BEND
197 goto BEND
213 goto BEND
290 goto BEND
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-pol/ |
| H A D | H2O-dimer-dangchang.inp | 42 &BEND
48 &END BEND
49 &BEND
55 &END BEND
56 &BEND
61 &END BEND
62 &BEND
67 &END BEND
68 &BEND
74 &BEND
[all …]
|
| H A D | H2OandI-dangchang.inp | 42 &BEND
48 &END BEND
49 &BEND
55 &END BEND
56 &BEND
61 &END BEND
62 &BEND
67 &END BEND
68 &BEND
74 &BEND
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-pol/ |
| H A D | H2O-dimer-dangchang.inp | 42 &BEND
48 &END BEND
49 &BEND
55 &END BEND
56 &BEND
61 &END BEND
62 &BEND
67 &END BEND
68 &BEND
74 &BEND
[all …]
|
| H A D | H2OandI-dangchang.inp | 42 &BEND
48 &END BEND
49 &BEND
55 &END BEND
56 &BEND
61 &END BEND
62 &BEND
67 &END BEND
68 &BEND
74 &BEND
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-5/ |
| H A D | water_tip4p.inp | 26 &BEND
32 &END BEND
33 &BEND
39 &END BEND
40 &BEND
45 &END BEND
46 &BEND
51 &END BEND
52 &BEND
58 &BEND
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-5/ |
| H A D | water_tip4p.inp | 26 &BEND
32 &END BEND
33 &BEND
39 &END BEND
40 &BEND
45 &END BEND
46 &BEND
51 &END BEND
52 &BEND
58 &BEND
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-1-3/ |
| H A D | TNF2.inp | 31 &BEND
35 &END BEND
36 &BEND
40 &END BEND
41 &BEND
45 &END BEND
46 &BEND
50 &END BEND
51 &BEND
56 &BEND
[all …]
|
| H A D | TNF2_OPLS.inp | 31 &BEND
35 &END BEND
36 &BEND
40 &END BEND
41 &BEND
45 &END BEND
46 &BEND
50 &END BEND
51 &BEND
56 &BEND
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-1-3/ |
| H A D | TNF2.inp | 31 &BEND
35 &END BEND
36 &BEND
40 &END BEND
41 &BEND
45 &END BEND
46 &BEND
50 &END BEND
51 &BEND
56 &BEND
[all …]
|