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gtribelloGareth Tribello
gtribello
and
Gareth Tribello
authored
Added more reference data to this test to see if this helps identify where the error is (#1451)
Co-authored-by: Gareth Tribello <garethtribello@Mac.lan>
1 parent 512f101 commit d5859ac

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‎regtest/adjmat/rt-matmult/contact_matrix.reference‎

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#! FIELDS time c1.1.1 c1.1.2 c1.1.3 c1.1.4 c1.1.5 c1.1.6 c1.1.7 c1.2.1 c1.2.2 c1.2.3 c1.2.4 c1.2.5 c1.2.6 c1.2.7 c1.3.1 c1.3.2 c1.3.3 c1.3.4 c1.3.5 c1.3.6 c1.3.7 c1.4.1 c1.4.2 c1.4.3 c1.4.4 c1.4.5 c1.4.6 c1.4.7 c1.5.1 c1.5.2 c1.5.3 c1.5.4 c1.5.5 c1.5.6 c1.5.7 c1.6.1 c1.6.2 c1.6.3 c1.6.4 c1.6.5 c1.6.6 c1.6.7 c1.7.1 c1.7.2 c1.7.3 c1.7.4 c1.7.5 c1.7.6 c1.7.7
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0.000000 0.0000 0.9728 0.5865 0.3712 0.5865 0.9732 0.9753 0.9728 0.0000 0.9771 0.6027 0.3895 0.5937 0.5727 0.5865 0.9771 0.0000 0.9758 0.6022 0.3904 0.1011 0.3712 0.6027 0.9758 0.0000 0.9758 0.6039 0.0500 0.5865 0.3895 0.6022 0.9758 0.0000 0.9774 0.1011 0.9732 0.5937 0.3904 0.6039 0.9774 0.0000 0.5739 0.9753 0.5727 0.1011 0.0500 0.1011 0.5739 0.0000
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1.000000 0.0000 0.9734 0.5349 0.3573 0.5874 0.9789 0.4855 0.9734 0.0000 0.9652 0.5507 0.3781 0.6041 0.9683 0.5349 0.9652 0.0000 0.9678 0.5791 0.3515 0.9545 0.3573 0.5507 0.9678 0.0000 0.9799 0.5852 0.4335 0.5874 0.3781 0.5791 0.9799 0.0000 0.9709 0.1645 0.9789 0.6041 0.3515 0.5852 0.9709 0.0000 0.1677 0.4855 0.9683 0.9545 0.4335 0.1645 0.1677 0.0000
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2.000000 0.0000 0.9820 0.2619 0.2686 0.5526 0.9699 0.5145 0.9820 0.0000 0.6094 0.3054 0.2918 0.5900 0.9667 0.2619 0.6094 0.0000 0.9805 0.5505 0.2469 0.9625 0.2686 0.3054 0.9805 0.0000 0.9708 0.5513 0.5427 0.5526 0.2918 0.5505 0.9708 0.0000 0.9795 0.2669 0.9699 0.5900 0.2469 0.5513 0.9795 0.0000 0.2541 0.5145 0.9667 0.9625 0.5427 0.2669 0.2541 0.0000
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3.000000 0.0000 0.9760 0.6039 0.3190 0.3162 0.5946 0.9826 0.9760 0.0000 0.9778 0.5487 0.2524 0.2673 0.5398 0.6039 0.9778 0.0000 0.9716 0.5503 0.2580 0.2508 0.3190 0.5487 0.9716 0.0000 0.9798 0.5315 0.2818 0.3162 0.2524 0.5503 0.9798 0.0000 0.9628 0.5948 0.5946 0.2673 0.2580 0.5315 0.9628 0.0000 0.9603 0.9826 0.5398 0.2508 0.2818 0.5948 0.9603 0.0000
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4.000000 0.0000 0.9744 0.5303 0.2569 0.2729 0.5573 0.9798 0.9744 0.0000 0.9814 0.5926 0.3079 0.3505 0.6051 0.5303 0.9814 0.0000 0.9693 0.5676 0.3026 0.2465 0.2569 0.5926 0.9693 0.0000 0.9806 0.5488 0.2540 0.2729 0.3079 0.5676 0.9806 0.0000 0.9621 0.5723 0.5573 0.3505 0.3026 0.5488 0.9621 0.0000 0.9631 0.9798 0.6051 0.2465 0.2540 0.5723 0.9631 0.0000
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5.000000 0.0000 0.9799 0.5381 0.9709 0.2423 0.5369 0.2330 0.9799 0.0000 0.9709 0.5381 0.5369 0.2423 0.2330 0.5381 0.9709 0.0000 0.2304 0.9784 0.2383 0.5408 0.9709 0.5381 0.2304 0.0000 0.2383 0.9784 0.5408 0.2423 0.5369 0.9784 0.2383 0.0000 0.5372 0.9746 0.5369 0.2423 0.2383 0.9784 0.5372 0.0000 0.9746 0.2330 0.2330 0.5408 0.5408 0.9746 0.9746 0.0000
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6.000000 0.0000 0.9775 0.6505 0.6495 0.9641 0.1910 0.3737 0.9775 0.0000 0.9726 0.6916 0.6560 0.1428 0.1217 0.6505 0.9726 0.0000 0.9742 0.6170 0.4632 0.1761 0.6495 0.6916 0.9742 0.0000 0.9631 0.9782 0.7802 0.9641 0.6560 0.6170 0.9631 0.0000 0.7697 0.9501 0.1910 0.1428 0.4632 0.9782 0.7697 0.0000 0.9609 0.3737 0.1217 0.1761 0.7802 0.9501 0.9609 0.0000
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7.000000 0.0000 0.9722 0.1762 0.2432 0.7768 0.9785 0.4503 0.9722 0.0000 0.6590 0.6411 0.9582 0.8047 0.9635 0.1762 0.6590 0.0000 0.9812 0.6401 0.1636 0.9601 0.2432 0.6411 0.9812 0.0000 0.9629 0.4666 0.6112 0.7768 0.9582 0.6401 0.9629 0.0000 0.9584 0.5486 0.9785 0.8047 0.1636 0.4666 0.9584 0.0000 0.1875 0.4503 0.9635 0.9601 0.6112 0.5486 0.1875 0.0000
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8.000000 0.0000 0.9548 0.6102 0.6377 0.9657 0.9666 0.4444 0.9548 0.0000 0.9657 0.6378 0.6103 0.9666 0.4449 0.6102 0.9657 0.0000 0.9767 0.6750 0.5369 0.1180 0.6377 0.6378 0.9767 0.0000 0.9767 0.3148 0.0649 0.9657 0.6103 0.6750 0.9767 0.0000 0.5372 0.1179 0.9666 0.9666 0.5369 0.3148 0.5372 0.0000 0.9830 0.4444 0.4449 0.1180 0.0649 0.1179 0.9830 0.0000
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9.000000 0.0000 0.9619 0.6531 0.6531 0.9619 0.9672 0.4884 0.9619 0.0000 0.9808 0.6742 0.6356 0.5433 0.1107 0.6531 0.9808 0.0000 0.9683 0.6742 0.1467 0.0259 0.6531 0.6742 0.9683 0.0000 0.9808 0.1467 0.0259 0.9619 0.6356 0.6742 0.9808 0.0000 0.5432 0.1107 0.9672 0.5433 0.1467 0.1467 0.5432 0.0000 0.9835 0.4884 0.1107 0.0259 0.0259 0.1107 0.9835 0.0000
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10.000000 0.0000 0.9592 0.6286 0.6600 0.9723 0.9821 0.4764 0.9592 0.0000 0.9634 0.6408 0.6226 0.5291 0.1012 0.6286 0.9634 0.0000 0.9785 0.6764 0.1107 0.0201 0.6600 0.6408 0.9785 0.0000 0.9745 0.1202 0.0215 0.9723 0.6226 0.6764 0.9745 0.0000 0.5664 0.1074 0.9821 0.5291 0.1107 0.1202 0.5664 0.0000 0.9841 0.4764 0.1012 0.0201 0.0215 0.1074 0.9841 0.0000
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11.000000 0.0000 0.9803 0.9728 0.5695 0.0979 0.0198 0.0049 0.9803 0.0000 0.5781 0.1021 0.0214 0.0061 0.0020 0.9728 0.5781 0.0000 0.9775 0.5887 0.1220 0.0216 0.5695 0.1021 0.9775 0.0000 0.9785 0.4846 0.0729 0.0979 0.0214 0.5887 0.9785 0.0000 0.9878 0.5024 0.0198 0.0061 0.1220 0.4846 0.9878 0.0000 0.9812 0.0049 0.0020 0.0216 0.0729 0.5024 0.9812 0.0000
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12.000000 0.0000 0.9713 0.6526 0.6694 0.9788 0.4995 0.1458 0.9713 0.0000 0.9713 0.6902 0.6902 0.9678 0.5614 0.6526 0.9713 0.0000 0.9788 0.6694 0.4995 0.1457 0.6694 0.6902 0.9788 0.0000 0.9673 0.1075 0.0314 0.9788 0.6902 0.6694 0.9673 0.0000 0.1075 0.0314 0.4995 0.9678 0.4995 0.1075 0.1075 0.0000 0.9818 0.1458 0.5614 0.1457 0.0314 0.0314 0.9818 0.0000
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13.000000 0.0000 0.9628 0.6577 0.6574 0.9636 0.4817 0.2488 0.9628 0.0000 0.9796 0.6696 0.6355 0.9704 0.5662 0.6577 0.9796 0.0000 0.9695 0.6778 0.5488 0.1007 0.6574 0.6696 0.9695 0.0000 0.9805 0.1035 0.0251 0.9636 0.6355 0.6778 0.9805 0.0000 0.0951 0.0342 0.4817 0.9704 0.5488 0.1035 0.0951 0.0000 0.9827 0.2488 0.5662 0.1007 0.0251 0.0342 0.9827 0.0000
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14.000000 0.0000 0.9630 0.6384 0.6746 0.9808 0.5168 0.3093 0.9630 0.0000 0.9622 0.6543 0.6558 0.9618 0.5428 0.6384 0.9622 0.0000 0.9808 0.6749 0.5337 0.1246 0.6746 0.6543 0.9808 0.0000 0.9684 0.1406 0.0467 0.9808 0.6558 0.6749 0.9684 0.0000 0.1378 0.0710 0.5168 0.9618 0.5337 0.1406 0.1378 0.0000 0.9836 0.3093 0.5428 0.1246 0.0467 0.0710 0.9836 0.0000
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15.000000 0.0000 0.9762 0.5888 0.4357 0.6043 0.9765 0.0872 0.9762 0.0000 0.9753 0.6465 0.3872 0.5993 0.5240 0.5888 0.9753 0.0000 0.9777 0.5755 0.3670 0.9629 0.4357 0.6465 0.9777 0.0000 0.9785 0.6357 0.5314 0.6043 0.3872 0.5755 0.9785 0.0000 0.9755 0.0866 0.9765 0.5993 0.3670 0.6357 0.9755 0.0000 0.0431 0.0872 0.5240 0.9629 0.5314 0.0866 0.0431 0.0000
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16.000000 0.0000 0.9617 0.5579 0.3687 0.6575 0.9813 0.6415 0.9617 0.0000 0.9617 0.6924 0.7360 0.6924 0.9593 0.5579 0.9617 0.0000 0.9813 0.6576 0.3687 0.6416 0.3687 0.6924 0.9813 0.0000 0.9573 0.5518 0.6421 0.6575 0.7360 0.6576 0.9573 0.0000 0.9573 0.9520 0.9813 0.6924 0.3687 0.5518 0.9573 0.0000 0.6421 0.6415 0.9593 0.6416 0.6421 0.9520 0.6421 0.0000

‎regtest/adjmat/rt-matmult/plumed.dat‎

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c1: CONTACT_MATRIX GROUP=1-7 SWITCH={RATIONAL R_0=2.6 NN=6 MM=12}
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c12: MATRIX_PRODUCT ARG=c1,c1
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diag: DIAGONALIZE ARG=c12 VECTORS=1
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PRINT ARG=c1 FILE=contact_matrix FMT=%8.4f
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PRINT ARG=c12 FILE=square_matrix FMT=%8.4f
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PRINT ARG=diag.vals-1 FILE=colvar FMT=%8.4f
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BIASVALUE ARG=diag.vals-1

‎regtest/adjmat/rt-matmult/square_matrix.reference‎

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#! FIELDS time c12.1.1 c12.1.2 c12.1.3 c12.1.4 c12.1.5 c12.1.6 c12.1.7 c12.2.1 c12.2.2 c12.2.3 c12.2.4 c12.2.5 c12.2.6 c12.2.7 c12.3.1 c12.3.2 c12.3.3 c12.3.4 c12.3.5 c12.3.6 c12.3.7 c12.4.1 c12.4.2 c12.4.3 c12.4.4 c12.4.5 c12.4.6 c12.4.7 c12.5.1 c12.5.2 c12.5.3 c12.5.4 c12.5.5 c12.5.6 c12.5.7 c12.6.1 c12.6.2 c12.6.3 c12.6.4 c12.6.5 c12.6.6 c12.6.7 c12.7.1 c12.7.2 c12.7.3 c12.7.4 c12.7.5 c12.7.6 c12.7.7
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0.000000 3.6707 2.1616 2.1445 2.3674 2.1441 2.1638 1.2528 2.1616 3.0965 1.6829 2.0818 2.3852 2.4016 1.4579 2.1445 1.6829 2.7761 1.6349 2.0685 2.3868 1.4653 2.3674 2.0818 1.6349 2.7725 1.6353 2.0825 1.2510 2.1441 2.3852 2.0685 1.6353 2.7760 1.6844 1.4657 2.1638 2.4016 2.3868 2.0825 1.6844 3.1015 1.4577 1.2528 1.4579 1.4653 1.2510 1.4657 1.4577 1.6316
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1.000000 2.9003 1.9966 2.4330 2.4126 2.0582 1.6368 1.8687 1.9966 3.6281 2.4092 2.4257 2.4163 2.1439 1.7961 2.4330 2.4092 3.5243 1.9096 2.1258 2.3953 1.7680 2.4126 2.4257 1.9096 2.8582 1.6180 2.0467 1.8897 2.0582 2.4163 2.1258 1.6180 2.7534 1.6080 1.7917 1.6368 2.1439 2.3953 2.0467 1.6080 2.7600 1.8091 1.8687 1.7961 1.7680 1.8897 1.7917 1.8091 2.3274
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2.000000 2.6159 1.4725 1.9007 1.9072 1.7789 1.4641 1.7410 1.4725 2.7968 1.7934 1.9945 2.0106 1.8027 1.4853 1.9007 1.7934 2.6917 1.4494 1.7731 1.9379 1.4656 1.9072 1.9945 1.4494 2.6677 1.4622 1.7716 1.7763 1.7789 2.0106 1.7731 1.4622 2.6667 1.4471 1.8720 1.4641 1.8027 1.9379 1.7716 1.4471 2.6778 1.8676 1.7410 1.4853 1.4656 1.7763 1.8720 1.8676 2.5558
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3.000000 2.8381 1.5347 1.8381 2.0251 2.0483 1.8343 1.5274 1.5347 2.6363 1.4657 1.8029 1.9628 1.8857 1.7657 1.8381 1.4657 2.6969 1.4761 1.7873 1.9075 1.9701 2.0251 1.8029 1.4761 2.6688 1.4535 1.8010 1.9466 2.0483 1.9628 1.7873 1.4535 2.7074 1.4895 1.7858 1.8343 1.8857 1.9075 1.8010 1.4895 2.6234 1.5158 1.5274 1.7657 1.9701 1.9466 1.7858 1.5158 2.6752
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4.000000 2.6416 1.5449 1.7703 1.9137 1.9498 1.8492 1.4784 1.5449 2.8475 1.5211 1.8495 2.0875 2.0441 1.8609 1.7703 1.5211 2.6583 1.5030 1.8295 1.9549 1.9759 1.9137 1.8495 1.5030 2.6838 1.4760 1.8322 1.9390 1.9498 2.0875 1.8295 1.4760 2.7061 1.5211 1.7692 1.8492 2.0441 1.9549 1.8322 1.5211 2.6792 1.5227 1.4784 1.8609 1.9759 1.9390 1.7692 1.5227 2.7066
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5.000000 2.5936 1.3593 1.6662 1.3604 1.7995 1.6729 1.8039 1.3593 2.5936 1.3604 1.6662 1.6729 1.7995 1.8039 1.6662 1.3604 2.5918 1.8037 1.3617 1.8024 1.6621 1.3604 1.6662 1.8037 2.5918 1.8024 1.3617 1.6621 1.7995 1.6729 1.3617 1.8024 2.5995 1.6764 1.3632 1.6729 1.7995 1.8024 1.3617 1.6764 2.5995 1.3632 1.8039 1.8039 1.6621 1.6621 1.3632 1.3632 2.5933
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6.000000 2.9063 1.7872 2.3327 2.7168 2.1704 2.1775 1.8398 1.7872 2.8455 1.8020 2.4490 2.4343 1.9357 1.8368 2.3327 1.8020 2.9444 2.2800 2.7273 1.8602 2.1528 2.7168 2.4490 2.2800 4.3425 3.1751 2.1651 2.3535 2.1704 2.4343 2.7273 3.1751 4.1632 2.4187 2.0398 2.1775 1.9357 1.8602 2.1651 2.4187 2.7440 1.6648 1.8398 1.8368 2.1528 2.3535 2.0398 1.6648 2.6202
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7.000000 2.7991 2.2376 1.9690 2.2760 2.4634 1.7537 1.8642 2.2376 4.2845 2.4704 2.7700 3.0943 2.4573 2.1389 1.9690 2.4704 2.7864 1.7449 2.3966 1.9540 1.6959 2.2760 2.7700 1.7449 2.9514 2.2139 1.9519 2.2850 2.4634 3.0943 2.3966 2.2139 4.0780 2.1880 2.6558 1.7537 2.4573 1.9540 1.9519 2.1880 2.8032 2.1840 1.8642 2.1389 1.6959 2.2850 2.6558 2.1840 2.7626
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8.000000 3.7551 2.7173 2.7682 2.4811 2.1890 2.4069 1.6021 2.7173 3.7557 2.1889 2.4812 2.7684 2.4074 1.6017 2.7682 2.1889 3.0165 1.8409 2.4348 2.3092 1.3715 2.4811 2.4812 1.8409 2.8245 1.8410 2.3458 1.1069 2.1890 2.7684 2.4348 1.8410 3.0169 2.3091 1.3717 2.4069 2.4074 2.3092 2.3458 2.3091 3.5109 1.0067 1.6021 1.6017 1.3715 1.1069 1.3717 1.0067 1.3936
11+
9.000000 3.8775 2.2718 2.3789 2.3789 2.2718 1.7171 1.1980 2.2718 3.0532 1.7922 2.2840 2.5551 1.6274 1.1173 2.3789 1.7922 2.8030 1.7713 2.2840 1.6984 0.6716 2.3789 2.2840 1.7713 2.8030 1.7922 1.6983 0.6716 2.2718 2.5551 2.2840 1.7922 3.0531 1.6274 1.1173 1.7171 1.6274 1.6984 1.6983 1.6274 2.5360 0.6003 1.1980 1.1173 0.6716 0.6716 1.1173 0.6003 1.2316
12+
10.000000 3.8877 2.2018 2.3460 2.3055 2.2729 1.6760 1.1948 2.2018 2.9368 1.7118 2.2482 2.5194 1.5780 1.0777 2.3460 1.7118 2.7509 1.7052 2.2293 1.6476 0.5996 2.3055 2.2482 1.7052 2.7681 1.7729 1.6687 0.6218 2.2729 2.5194 2.2293 1.7729 3.0724 1.5820 1.1181 1.6760 1.5780 1.6476 1.6687 1.5820 2.5604 0.5871 1.1948 1.0777 0.5996 0.6218 1.1181 0.5871 1.2180
13+
11.000000 2.2416 0.6227 1.1835 1.1567 1.1729 0.5021 0.1331 0.6227 1.3060 1.0668 1.1474 0.5432 0.1625 0.0415 1.1835 1.0668 2.5979 1.2497 1.1953 1.0991 0.4926 1.1567 1.1474 1.2497 2.4877 1.1486 1.1692 0.9912 1.1729 0.5432 1.1953 1.1486 2.5421 1.0410 1.0538 0.5021 0.1625 1.0991 1.1692 1.0410 2.1885 0.5344 0.1331 0.0415 0.4926 0.9912 1.0538 0.5344 1.2210
14+
12.000000 3.0463 2.3367 2.5245 2.3143 1.8129 1.5863 1.1825 2.3367 4.0913 2.3366 2.3901 2.3901 1.6697 1.2767 2.5245 2.3366 3.0462 1.8129 2.3143 1.5862 1.1826 2.3143 2.3901 1.8129 2.8307 1.7993 1.6260 0.7635 1.8129 2.3901 2.3143 1.7993 2.8307 1.6260 0.7636 1.5863 1.6697 1.5862 1.6260 1.6260 2.4227 0.6957 1.1825 1.2767 1.1826 0.7635 0.7636 0.6957 1.3235
15+
13.000000 3.0141 2.3051 2.5229 2.2831 1.7565 1.6995 1.1342 2.3051 4.0011 2.3027 2.3204 2.3598 1.6875 1.3305 2.5229 2.3027 3.1028 1.8121 2.2625 1.5312 1.3051 2.2831 2.3204 1.8121 2.7929 1.7267 1.6162 0.7757 1.7565 2.3598 2.2625 1.7267 2.7633 1.5880 0.7859 1.6995 1.6875 1.5312 1.6162 1.5880 2.4604 0.7304 1.1342 1.3305 1.3051 0.7757 0.7859 0.7304 1.3602
16+
14.000000 3.1147 2.3638 2.5645 2.2930 1.8089 1.8012 1.2117 2.3638 3.9311 2.2800 2.3890 2.3985 1.7274 1.4409 2.5645 2.2800 3.0510 1.7946 2.2892 1.6087 1.3384 2.2930 2.3890 1.7946 2.8048 1.7754 1.6807 0.8931 1.8089 2.3985 2.2892 1.7754 2.8092 1.7038 0.9243 1.8012 1.7274 1.6087 1.6807 1.7038 2.4830 0.7648 1.2117 1.4409 1.3384 0.8931 0.9243 0.7648 1.3805
17+
15.000000 2.8159 1.7208 2.1682 2.4652 2.1034 1.6714 1.4045 1.7208 3.1057 2.1542 2.4172 2.4137 2.1226 1.4271 2.1682 2.1542 3.6468 2.1951 2.1316 2.3839 1.1476 2.4652 2.4172 2.1951 3.2076 1.7425 2.1492 1.4304 2.1034 2.4137 2.1316 1.7425 2.7628 1.6592 1.3718 1.6714 2.1226 2.3839 2.1492 1.6592 2.8049 1.1749 1.4045 1.4271 1.1476 1.4304 1.3718 1.1749 1.5011
18+
16.000000 3.1789 2.5706 2.4925 2.7963 2.9778 2.1164 2.7733 2.5706 4.2704 2.5708 3.0009 3.5037 3.0008 2.8237 2.4925 2.5708 3.1792 2.1166 2.9778 2.7963 2.7734 2.7963 3.0009 2.1166 3.2116 2.5369 2.5317 2.7961 2.9778 3.5037 2.9778 2.5369 4.1456 2.5368 2.7791 2.1164 3.0008 2.7963 2.5317 2.5368 3.2114 2.7960 2.7733 2.8237 2.7734 2.7961 2.7791 2.7960 3.4743

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