# Details of computing
0: BORPII.cif
1: CEKBUP.cif
2: CORPIJ.cif
3: GUQPOZ.cif
4: LONGOK.cif
5: PYRBZQ.cif
6: PYRBZQ01.cif
7: PYRCBZ.cif
8: PYRCBZ01.cif
9: PYRCBZ02.cif
12: PYRCYE10.cif
13: PYRENE.cif
14: PYRENE01.cif
15: PYRENE02.cif
16: PYRENE03.cif
17: PYRENE06.cif
18: PYRENE07.cif
19: PYRENE08.cif
20: PYRENE09.cif
21: PYRENE10.cif
22: PYRFLR.cif
23: PYRFLR01.cif
24: PYRPMA03.cif
25: RACSAP.cif
26: REDCIM.cif
27: REDCIM01.cif
28: UBUJAE.cif
29: XUYBAW.cif
30: XUYCAX.cif
31: XUYCIF.cif
32: XUYDAY.cif
33: XUYFEE.cif
34: XUYGAB.cif
35: ZZZGKE01.cif
36: ZZZGKE02.cif
-------------------------------------
| | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 |
| 0 | 0.0000 |
7.0054 |
8.8840 |
9.0615 |
6.2703 |
9.0908 |
9.1222 |
6.7101 |
6.7353 |
6.7200 |
7.2107 |
9.1278 |
9.0998 |
9.1124 |
9.0610 |
10.8963 |
10.8662 |
5.5308 |
5.3972 |
9.0715 |
1.6250 |
1.6217 |
4.9490 |
8.4718 |
6.5461 |
6.5410 |
3.7954 |
6.4518 |
4.5005 |
4.5225 |
4.8086 |
5.2235 |
4.9615 |
5.9668 |
5.9661 |
| 1 | 7.0054 |
0.0000 |
11.4558 |
8.2567 |
7.5901 |
11.2214 |
11.2909 |
6.2135 |
5.7633 |
5.7873 |
9.3658 |
8.2318 |
8.2093 |
8.2304 |
8.2180 |
9.1311 |
9.0950 |
4.8189 |
4.7710 |
8.2479 |
7.8611 |
7.8440 |
7.5316 |
7.6183 |
7.0927 |
7.1022 |
6.1996 |
6.5979 |
6.3313 |
6.3499 |
6.3771 |
6.2975 |
7.8341 |
4.4575 |
4.4908 |
| 2 | 8.8840 |
11.4558 |
0.0000 |
11.0230 |
11.3479 |
0.3535 |
0.3686 |
7.8182 |
9.5192 |
9.7535 |
5.0700 |
10.9339 |
10.9229 |
10.9425 |
11.0168 |
11.4402 |
11.4323 |
6.7571 |
6.6807 |
11.0444 |
7.5587 |
7.5204 |
11.7072 |
9.2523 |
12.1451 |
12.1467 |
10.8294 |
9.3098 |
12.3349 |
12.3151 |
13.1281 |
14.4872 |
11.1136 |
11.2074 |
11.2023 |
| 3 | 9.0615 |
8.2567 |
11.0230 |
0.0000 |
8.9018 |
10.0035 |
10.1505 |
7.7156 |
8.3285 |
8.4006 |
10.2331 |
0.1424 |
0.1439 |
0.1454 |
0.0256 |
2.2009 |
2.2072 |
5.2339 |
5.3117 |
0.0164 |
10.1182 |
10.3580 |
10.6995 |
3.9470 |
9.6706 |
9.6672 |
6.7360 |
9.5781 |
6.9624 |
7.3120 |
7.7697 |
7.7104 |
9.2920 |
9.2113 |
9.1882 |
| 4 | 6.2703 |
7.5901 |
11.3479 |
8.9018 |
0.0000 |
11.2321 |
11.4495 |
6.3078 |
6.4949 |
6.1629 |
8.0759 |
8.7935 |
8.7665 |
8.7760 |
8.8600 |
10.4393 |
10.4000 |
6.6031 |
6.6434 |
8.8939 |
6.9989 |
7.0090 |
7.0626 |
8.2338 |
6.7423 |
6.7249 |
4.6572 |
6.5671 |
4.8494 |
4.9700 |
4.8242 |
5.8298 |
7.6257 |
6.6139 |
6.6364 |
| 5 | 9.0908 |
11.2214 |
0.3535 |
10.0035 |
11.2321 |
0.0000 |
0.1173 |
7.8552 |
9.3971 |
9.8073 |
5.4538 |
10.9046 |
10.8722 |
10.8913 |
10.8872 |
11.8023 |
11.7939 |
7.2899 |
7.1457 |
10.8981 |
7.6684 |
7.6518 |
11.3853 |
9.5036 |
12.0598 |
12.0253 |
10.6834 |
8.6247 |
12.4324 |
12.3846 |
12.9583 |
14.3182 |
11.1330 |
11.2161 |
11.2187 |
| 6 | 9.1222 |
11.2909 |
0.3686 |
10.1505 |
11.4495 |
0.1173 |
0.0000 |
7.9137 |
9.4334 |
9.7981 |
5.4548 |
10.8646 |
10.8291 |
10.8472 |
10.8533 |
11.7966 |
11.7868 |
7.2130 |
7.1305 |
10.8654 |
7.7120 |
7.6843 |
11.3424 |
9.4643 |
11.9674 |
11.9682 |
10.8178 |
8.5207 |
12.3498 |
12.3308 |
13.0795 |
14.4337 |
10.9879 |
11.2561 |
11.2587 |
| 7 | 6.7101 |
6.2135 |
7.8182 |
7.7156 |
6.3078 |
7.8552 |
7.9137 |
0.0000 |
0.3394 |
0.4071 |
6.4334 |
8.1690 |
8.1432 |
8.1564 |
8.2408 |
10.0517 |
10.0288 |
5.5978 |
5.5699 |
8.2695 |
7.7827 |
7.7866 |
7.5621 |
8.6256 |
6.3313 |
6.3382 |
5.2864 |
5.3033 |
5.5201 |
5.4781 |
5.0462 |
5.3405 |
7.2942 |
4.6079 |
4.6310 |
| 8 | 6.7353 |
5.7633 |
9.5192 |
8.3285 |
6.4949 |
9.3971 |
9.4334 |
0.3394 |
0.0000 |
0.1121 |
6.6146 |
8.1778 |
8.1403 |
8.1538 |
8.2633 |
10.0778 |
10.0488 |
5.5728 |
5.5265 |
8.2963 |
7.5558 |
7.5533 |
7.5211 |
8.3827 |
6.1342 |
6.1345 |
5.1766 |
4.9383 |
5.4757 |
5.5109 |
4.9720 |
4.9364 |
7.0667 |
4.5702 |
4.5894 |
| 9 | 6.7200 |
5.7873 |
9.7535 |
8.4006 |
6.1629 |
9.8073 |
9.7981 |
0.4071 |
0.1121 |
0.0000 |
6.7935 |
8.0959 |
8.0734 |
8.0867 |
8.1801 |
10.0553 |
10.0292 |
5.5584 |
5.5136 |
8.2257 |
7.5196 |
7.5065 |
7.5304 |
8.3487 |
6.0989 |
6.1020 |
5.1353 |
4.9403 |
5.5054 |
5.5237 |
4.8754 |
5.0086 |
6.9743 |
4.5576 |
4.5768 |
| 12 | 7.2107 |
9.3658 |
5.0700 |
10.2331 |
8.0759 |
5.4538 |
5.4548 |
6.4334 |
6.6146 |
6.7935 |
0.0000 |
10.5048 |
10.4820 |
10.4980 |
10.5403 |
11.3691 |
11.3223 |
8.2417 |
8.0731 |
10.5249 |
7.6960 |
7.6664 |
9.7477 |
10.5461 |
8.6806 |
8.6848 |
7.6847 |
8.5260 |
8.8060 |
8.7452 |
9.2367 |
9.1687 |
10.5136 |
8.5140 |
8.4889 |
| 13 | 9.1278 |
8.2318 |
10.9339 |
0.1424 |
8.7935 |
10.9046 |
10.8646 |
8.1690 |
8.1778 |
8.0959 |
10.5048 |
0.0000 |
0.0205 |
0.0249 |
0.1235 |
2.2899 |
2.2884 |
5.2517 |
5.3864 |
0.1523 |
9.9250 |
9.5809 |
10.8350 |
3.9472 |
9.6710 |
9.6685 |
6.9448 |
9.6287 |
7.4564 |
7.6234 |
7.7293 |
7.7893 |
9.4262 |
9.1922 |
9.1698 |
| 14 | 9.0998 |
8.2093 |
10.9229 |
0.1439 |
8.7665 |
10.8722 |
10.8291 |
8.1432 |
8.1403 |
8.0734 |
10.4820 |
0.0205 |
0.0000 |
0.0052 |
0.1237 |
2.3204 |
2.3186 |
5.2136 |
5.3466 |
0.1547 |
9.8960 |
9.5572 |
10.8219 |
3.9382 |
9.6450 |
9.6407 |
6.7545 |
9.5774 |
7.4597 |
7.6223 |
7.6887 |
7.7610 |
9.4130 |
9.1664 |
9.1446 |
| 15 | 9.1124 |
8.2304 |
10.9425 |
0.1454 |
8.7760 |
10.8913 |
10.8472 |
8.1564 |
8.1538 |
8.0867 |
10.4980 |
0.0249 |
0.0052 |
0.0000 |
0.1248 |
2.3249 |
2.3238 |
5.2220 |
5.3555 |
0.1562 |
9.9128 |
9.5717 |
10.8378 |
3.9439 |
9.6612 |
9.6562 |
6.7635 |
9.5918 |
7.4798 |
7.6430 |
7.6975 |
7.7707 |
9.4255 |
9.1919 |
9.1699 |
| 16 | 9.0610 |
8.2180 |
11.0168 |
0.0256 |
8.8600 |
10.8872 |
10.8533 |
8.2408 |
8.2633 |
8.1801 |
10.5403 |
0.1235 |
0.1237 |
0.1248 |
0.0000 |
2.2725 |
2.2627 |
5.1997 |
5.2803 |
0.0338 |
10.1220 |
9.4602 |
10.7168 |
3.9545 |
9.7138 |
9.7107 |
6.6767 |
9.5642 |
7.0322 |
7.3706 |
7.7661 |
7.7995 |
9.3122 |
9.1993 |
9.1764 |
| 17 | 10.8963 |
9.1311 |
11.4402 |
2.2009 |
10.4393 |
11.8023 |
11.7966 |
10.0517 |
10.0778 |
10.0553 |
11.3691 |
2.2899 |
2.3204 |
2.3249 |
2.2725 |
0.0000 |
0.0375 |
7.4634 |
7.4824 |
1.7802 |
10.4028 |
10.3927 |
11.4769 |
4.2671 |
8.4090 |
8.4049 |
8.6093 |
9.7828 |
5.6707 |
5.6250 |
8.6805 |
7.0847 |
10.5186 |
9.8603 |
9.8581 |
| 18 | 10.8662 |
9.0950 |
11.4323 |
2.2072 |
10.4000 |
11.7939 |
11.7868 |
10.0288 |
10.0488 |
10.0292 |
11.3223 |
2.2884 |
2.3186 |
2.3238 |
2.2627 |
0.0375 |
0.0000 |
7.4423 |
7.4640 |
1.7806 |
10.3805 |
10.4310 |
11.4383 |
4.2401 |
8.3925 |
8.3888 |
8.5972 |
9.7944 |
5.7451 |
5.8058 |
8.6843 |
7.1444 |
10.5495 |
9.8490 |
9.8390 |
| 19 | 5.5308 |
4.8189 |
6.7571 |
5.2339 |
6.6031 |
7.2899 |
7.2130 |
5.5978 |
5.5728 |
5.5584 |
8.2417 |
5.2517 |
5.2136 |
5.2220 |
5.1997 |
7.4634 |
7.4423 |
0.0000 |
0.1881 |
5.1349 |
7.2960 |
7.2694 |
8.6115 |
3.0649 |
8.1544 |
8.1594 |
3.7942 |
6.1644 |
5.4645 |
5.4070 |
5.3713 |
5.1970 |
7.3022 |
5.9770 |
5.9822 |
| 20 | 5.3972 |
4.7710 |
6.6807 |
5.3117 |
6.6434 |
7.1457 |
7.1305 |
5.5699 |
5.5265 |
5.5136 |
8.0731 |
5.3864 |
5.3466 |
5.3555 |
5.2803 |
7.4824 |
7.4640 |
0.1881 |
0.0000 |
5.1830 |
6.8784 |
6.8526 |
8.4304 |
3.1955 |
7.8582 |
7.8626 |
3.6971 |
6.0736 |
5.3337 |
5.3427 |
5.1837 |
5.1212 |
7.0730 |
5.8006 |
5.7965 |
| 21 | 9.0715 |
8.2479 |
11.0444 |
0.0164 |
8.8939 |
10.8981 |
10.8654 |
8.2695 |
8.2963 |
8.2257 |
10.5249 |
0.1523 |
0.1547 |
0.1562 |
0.0338 |
1.7802 |
1.7806 |
5.1349 |
5.1830 |
0.0000 |
10.1560 |
9.8112 |
10.7021 |
3.9483 |
9.6891 |
9.6856 |
6.7608 |
9.6058 |
6.9472 |
7.3001 |
7.8135 |
7.8271 |
9.3141 |
9.2320 |
9.2085 |
| 22 | 1.6250 |
7.8611 |
7.5587 |
10.1182 |
6.9989 |
7.6684 |
7.7120 |
7.7827 |
7.5558 |
7.5196 |
7.6960 |
9.9250 |
9.8960 |
9.9128 |
10.1220 |
10.4028 |
10.3805 |
7.2960 |
6.8784 |
10.1560 |
0.0000 |
0.0623 |
6.0389 |
8.9901 |
7.2296 |
7.2282 |
4.7140 |
7.2528 |
4.4245 |
4.5174 |
5.7075 |
5.9483 |
4.6638 |
6.0712 |
6.0591 |
| 23 | 1.6217 |
7.8440 |
7.5204 |
10.3580 |
7.0090 |
7.6518 |
7.6843 |
7.7866 |
7.5533 |
7.5065 |
7.6664 |
9.5809 |
9.5572 |
9.5717 |
9.4602 |
10.3927 |
10.4310 |
7.2694 |
6.8526 |
9.8112 |
0.0623 |
0.0000 |
6.0376 |
8.9619 |
7.2088 |
7.2068 |
4.6745 |
7.2560 |
4.3608 |
4.4283 |
5.7023 |
5.9276 |
4.6865 |
6.0517 |
6.0365 |
| 24 | 4.9490 |
7.5316 |
11.7072 |
10.6995 |
7.0626 |
11.3853 |
11.3424 |
7.5621 |
7.5211 |
7.5304 |
9.7477 |
10.8350 |
10.8219 |
10.8378 |
10.7168 |
11.4769 |
11.4383 |
8.6115 |
8.4304 |
10.7021 |
6.0389 |
6.0376 |
0.0000 |
9.9871 |
6.8336 |
6.8334 |
6.0442 |
6.4053 |
5.9228 |
5.9121 |
5.8348 |
6.2417 |
6.4103 |
5.4755 |
5.4795 |
| 25 | 8.4718 |
7.6183 |
9.2523 |
3.9470 |
8.2338 |
9.5036 |
9.4643 |
8.6256 |
8.3827 |
8.3487 |
10.5461 |
3.9472 |
3.9382 |
3.9439 |
3.9545 |
4.2671 |
4.2401 |
3.0649 |
3.1955 |
3.9483 |
8.9901 |
8.9619 |
9.9871 |
0.0000 |
9.6131 |
9.6077 |
5.9797 |
8.1051 |
6.2831 |
6.4118 |
7.3546 |
6.5555 |
8.4355 |
8.2352 |
8.2393 |
| 26 | 6.5461 |
7.0927 |
12.1451 |
9.6706 |
6.7423 |
12.0598 |
11.9674 |
6.3313 |
6.1342 |
6.0989 |
8.6806 |
9.6710 |
9.6450 |
9.6612 |
9.7138 |
8.4090 |
8.3925 |
8.1544 |
7.8582 |
9.6891 |
7.2296 |
7.2088 |
6.8336 |
9.6131 |
0.0000 |
0.0326 |
4.5603 |
6.1667 |
5.4461 |
5.3901 |
5.0662 |
4.4726 |
8.0388 |
5.9517 |
5.9632 |
| 27 | 6.5410 |
7.1022 |
12.1467 |
9.6672 |
6.7249 |
12.0253 |
11.9682 |
6.3382 |
6.1345 |
6.1020 |
8.6848 |
9.6685 |
9.6407 |
9.6562 |
9.7107 |
8.4049 |
8.3888 |
8.1594 |
7.8626 |
9.6856 |
7.2282 |
7.2068 |
6.8334 |
9.6077 |
0.0326 |
0.0000 |
4.5612 |
6.1493 |
5.4505 |
5.3934 |
5.0662 |
4.4580 |
8.0229 |
5.9487 |
5.9596 |
| 28 | 3.7954 |
6.1996 |
10.8294 |
6.7360 |
4.6572 |
10.6834 |
10.8178 |
5.2864 |
5.1766 |
5.1353 |
7.6847 |
6.9448 |
6.7545 |
6.7635 |
6.6767 |
8.6093 |
8.5972 |
3.7942 |
3.6971 |
6.7608 |
4.7140 |
4.6745 |
6.0442 |
5.9797 |
4.5603 |
4.5612 |
0.0000 |
5.4196 |
4.2589 |
4.2300 |
4.3997 |
4.5996 |
7.9186 |
5.4385 |
5.4616 |
| 29 | 6.4518 |
6.5979 |
9.3098 |
9.5781 |
6.5671 |
8.6247 |
8.5207 |
5.3033 |
4.9383 |
4.9403 |
8.5260 |
9.6287 |
9.5774 |
9.5918 |
9.5642 |
9.7828 |
9.7944 |
6.1644 |
6.0736 |
9.6058 |
7.2528 |
7.2560 |
6.4053 |
8.1051 |
6.1667 |
6.1493 |
5.4196 |
0.0000 |
5.1667 |
5.1494 |
4.2734 |
4.6315 |
8.1443 |
4.6598 |
4.6869 |
| 30 | 4.5005 |
6.3313 |
12.3349 |
6.9624 |
4.8494 |
12.4324 |
12.3498 |
5.5201 |
5.4757 |
5.5054 |
8.8060 |
7.4564 |
7.4597 |
7.4798 |
7.0322 |
5.6707 |
5.7451 |
5.4645 |
5.3337 |
6.9472 |
4.4245 |
4.3608 |
5.9228 |
6.2831 |
5.4461 |
5.4505 |
4.2589 |
5.1667 |
0.0000 |
0.1731 |
4.0339 |
3.9673 |
6.8989 |
6.4146 |
6.4333 |
| 31 | 4.5225 |
6.3499 |
12.3151 |
7.3120 |
4.9700 |
12.3846 |
12.3308 |
5.4781 |
5.5109 |
5.5237 |
8.7452 |
7.6234 |
7.6223 |
7.6430 |
7.3706 |
5.6250 |
5.8058 |
5.4070 |
5.3427 |
7.3001 |
4.5174 |
4.4283 |
5.9121 |
6.4118 |
5.3901 |
5.3934 |
4.2300 |
5.1494 |
0.1731 |
0.0000 |
3.9749 |
4.0643 |
6.9279 |
6.3980 |
6.4100 |
| 32 | 4.8086 |
6.3771 |
13.1281 |
7.7697 |
4.8242 |
12.9583 |
13.0795 |
5.0462 |
4.9720 |
4.8754 |
9.2367 |
7.7293 |
7.6887 |
7.6975 |
7.7661 |
8.6805 |
8.6843 |
5.3713 |
5.1837 |
7.8135 |
5.7075 |
5.7023 |
5.8348 |
7.3546 |
5.0662 |
5.0662 |
4.3997 |
4.2734 |
4.0339 |
3.9749 |
0.0000 |
4.1287 |
6.5812 |
6.4942 |
6.5087 |
| 33 | 5.2235 |
6.2975 |
14.4872 |
7.7104 |
5.8298 |
14.3182 |
14.4337 |
5.3405 |
4.9364 |
5.0086 |
9.1687 |
7.7893 |
7.7610 |
7.7707 |
7.7995 |
7.0847 |
7.1444 |
5.1970 |
5.1212 |
7.8271 |
5.9483 |
5.9276 |
6.2417 |
6.5555 |
4.4726 |
4.4580 |
4.5996 |
4.6315 |
3.9673 |
4.0643 |
4.1287 |
0.0000 |
7.1103 |
5.9174 |
5.9429 |
| 34 | 4.9615 |
7.8341 |
11.1136 |
9.2920 |
7.6257 |
11.1330 |
10.9879 |
7.2942 |
7.0667 |
6.9743 |
10.5136 |
9.4262 |
9.4130 |
9.4255 |
9.3122 |
10.5186 |
10.5495 |
7.3022 |
7.0730 |
9.3141 |
4.6638 |
4.6865 |
6.4103 |
8.4355 |
8.0388 |
8.0229 |
7.9186 |
8.1443 |
6.8989 |
6.9279 |
6.5812 |
7.1103 |
0.0000 |
7.9580 |
7.9645 |
| 35 | 5.9668 |
4.4575 |
11.2074 |
9.2113 |
6.6139 |
11.2161 |
11.2561 |
4.6079 |
4.5702 |
4.5576 |
8.5140 |
9.1922 |
9.1664 |
9.1919 |
9.1993 |
9.8603 |
9.8490 |
5.9770 |
5.8006 |
9.2320 |
6.0712 |
6.0517 |
5.4755 |
8.2352 |
5.9517 |
5.9487 |
5.4385 |
4.6598 |
6.4146 |
6.3980 |
6.4942 |
5.9174 |
7.9580 |
0.0000 |
0.0675 |
| 36 | 5.9661 |
4.4908 |
11.2023 |
9.1882 |
6.6364 |
11.2187 |
11.2587 |
4.6310 |
4.5894 |
4.5768 |
8.4889 |
9.1698 |
9.1446 |
9.1699 |
9.1764 |
9.8581 |
9.8390 |
5.9822 |
5.7965 |
9.2085 |
6.0591 |
6.0365 |
5.4795 |
8.2393 |
5.9632 |
5.9596 |
5.4616 |
4.6869 |
6.4333 |
6.4100 |
6.5087 |
5.9429 |
7.9645 |
0.0675 |
0.0000 |