###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Enter Cartesian Coordinate File Name : Enter the Initial Mean Squared Gaussian Width [200.0] : Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 175 175 Ar Argon Atom 18 39.948 0 Additional Atomic Partial Charge Parameters : Atom Type Charge 175 0.0000 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 175 3.3610 0.2824 0.000 Enter Number of Annealing Trials [1] : Enter Initial and Final Beta [0.01, 10**10] : Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 55.0491 10.0828 2.3010 1 -1.6990 52.8122 10.3324 2.3093 Success 2 -1.0234 42.0004 11.9129 2.3543 Success 3 -0.5701 32.7709 14.3693 2.4003 Success 4 -0.2226 28.7438 16.8136 2.4088 Success 5 0.0830 27.6354 18.6700 2.3547 Success 6 0.2919 27.0457 19.5904 2.2566 Success 7 0.4560 25.3879 20.0915 2.1116 Success 8 0.5823 22.3166 20.0672 1.9287 Retry 9 0.6708 18.7148 19.6344 1.7501 Success 10 0.7218 16.6485 19.1580 1.6504 Success 11 0.8116 14.2455 18.0439 1.5154 Success 12 0.8862 12.6540 17.0662 1.4226 Success 13 0.9912 10.7220 15.7244 1.3036 Success 14 1.1088 8.8889 14.3096 1.1774 Success 15 1.2355 7.2366 12.8992 1.0444 Success 16 1.3480 6.0088 11.7471 0.9272 Success 17 1.4763 4.8361 10.5418 0.7934 Success 18 1.5821 4.0123 9.6239 0.6820 Success 19 1.6981 3.2053 8.6755 0.5566 Success 20 1.7873 2.6002 7.9630 0.4537 Success 21 1.8642 2.0222 7.3311 0.3532 Success 22 1.9274 1.4190 6.7705 0.2523 Success 23 1.9669 0.9080 6.3849 0.1733 Success 24 2.0016 0.2894 6.0116 0.0861 Retry 25 2.0307 -0.4317 5.6714 -0.0058 Success 26 2.0585 -1.3882 5.3236 -0.1170 Retry 27 2.0817 -2.4378 5.0266 -0.2321 Success 28 2.1157 -4.3147 4.6209 -0.4393 Success 29 2.1376 -5.5685 4.4032 -0.5933 Success 30 2.1738 -7.2633 4.1485 -0.8556 Success 31 2.2077 -8.2738 4.0091 -1.0814 Success 32 2.2555 -9.0346 3.9050 -1.3450 Success 33 2.3157 -9.4720 3.8427 -1.5993 Success 34 2.3939 -9.7245 3.8044 -1.8480 Success 35 2.4926 -9.8696 3.7808 -2.0870 Success 36 2.6131 -9.9569 3.7659 -2.3179 Success 37 2.7552 -10.0127 3.7560 -2.5435 Success 38 2.9168 -10.0510 3.7491 -2.7658 Success 39 3.0945 -10.0794 3.7440 -2.9860 Success 40 3.2846 -10.1021 3.7400 -3.2052 Success 41 3.4839 -10.1217 3.7367 -3.4238 Success 42 3.6895 -10.1396 3.7337 -3.6422 Success 43 3.8994 -10.1565 3.7310 -3.8605 Success 44 4.1123 -10.1729 3.7284 -4.0789 Success 45 4.3272 -10.1889 3.7258 -4.2974 Success 46 4.5431 -10.2044 3.7233 -4.5158 Success 47 4.7598 -10.2195 3.7208 -4.7342 Success 48 4.9768 -10.2342 3.7184 -4.9526 Success 49 5.1942 -10.2483 3.7159 -5.1709 Success 50 5.4117 -10.2619 3.7135 -5.3893 Success 51 5.6293 -10.2752 3.7110 -5.6077 Success 52 5.8471 -10.2882 3.7085 -5.8262 Success 53 6.0649 -10.3011 3.7060 -6.0446 Success 54 6.2828 -10.3139 3.7035 -6.2632 Success 55 6.5007 -10.3269 3.7009 -6.4817 Success 56 6.7186 -10.3401 3.6983 -6.7001 Success 57 6.9364 -10.3535 3.6956 -6.9185 Success 58 7.1542 -10.3674 3.6929 -7.1368 Success 59 7.3718 -10.3817 3.6902 -7.3550 Success 60 7.5895 -10.3965 3.6874 -7.5732 Success 61 7.8070 -10.4117 3.6846 -7.7913 Success 62 8.0246 -10.4274 3.6817 -8.0093 Success 63 8.2421 -10.4435 3.6789 -8.2273 Success 64 8.4596 -10.4599 3.6760 -8.4453 Success 65 8.6770 -10.4763 3.6731 -8.6631 Success 66 8.8945 -10.4926 3.6703 -8.8810 Success 67 9.1120 -10.5086 3.6676 -9.0987 Success 68 9.3294 -10.5242 3.6649 -9.3164 Success 69 9.5470 -10.5393 3.6624 -9.5341 Success 70 9.7645 -10.5540 3.6599 -9.7517 Success 71 9.9822 -10.5683 3.6575 -9.9692 Success 72 10.1999 -10.5826 3.6551 -10.1867 Success 73 10.4174 -10.5971 3.6527 -10.4039 Success 74 10.6349 -10.6121 3.6504 -10.6210 Success 75 10.8523 -10.6277 3.6480 -10.8380 Success 76 11.0697 -10.6443 3.6455 -11.0548 Success 77 11.2871 -10.6621 3.6429 -11.2717 Success 78 11.5044 -10.6815 3.6402 -11.4885 Success 79 11.7219 -10.7025 3.6374 -11.7054 Success 80 11.9393 -10.7254 3.6345 -11.9224 Success 81 12.0000 -10.7321 3.6336 -11.9830 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 81 -11.1435 0.1163 1 82 -11.3943 0.1379 0.2508 0.2292 1 NegCurve 6 83 -11.6665 0.2395 0.2722 0.3271 2 NegCurve 10 84 -11.8287 0.2092 0.1622 0.3051 4 NegCurve 15 85 -12.1761 0.3610 0.3475 0.5637 5 NegCurve 21 86 -12.4056 0.2501 0.2294 0.3082 15 TruncNewt 34 87 -12.5157 0.0343 0.1101 0.1265 21 TruncNewt 42 88 -12.5179 0.0014 0.0022 0.0186 25 TruncNewt 47 89 -12.5179 0.0000 0.0000 0.0005 31 TruncNewt 54 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 1 : -12.5179 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 47.3031 11.6772 2.3010 1 -1.6990 45.9334 11.8809 2.3064 Success 2 -0.9272 37.5090 13.5063 2.3436 Success 3 -0.3927 30.3100 16.1266 2.3813 Success 4 -0.0375 28.0518 17.9825 2.3720 Success 5 0.2259 27.1444 19.0136 2.3081 Success 6 0.4188 26.0480 19.6160 2.1931 Success 7 0.5366 24.3631 19.9557 2.0529 Retry 8 0.5963 22.2633 20.0564 1.9406 Retry 9 0.6567 19.5968 19.8782 1.8167 Success 10 0.7516 16.1633 18.9679 1.6361 Success 11 0.8233 14.2090 18.0100 1.5255 Success 12 0.9241 11.9956 16.6208 1.3956 Success 13 1.0083 10.4388 15.5110 1.2972 Success 14 1.1251 8.6087 14.0773 1.1671 Success 15 1.2302 7.2309 12.8922 1.0531 Success 16 1.3604 5.8118 11.5519 0.9138 Success 17 1.4711 4.8088 10.5133 0.7962 Success 18 1.5944 3.8552 9.4464 0.6644 Success 19 1.6926 3.1705 8.6433 0.5568 Success 20 1.7813 2.5541 7.9277 0.4530 Success 21 1.8558 1.9670 7.3038 0.3536 Success 22 1.9166 1.3427 6.7496 0.2541 Success 23 1.9543 0.8033 6.3679 0.1765 Success 24 1.9861 0.1684 6.0122 0.0946 Retry 25 2.0129 -0.5774 5.6860 0.0087 Success 26 2.0344 -1.3800 5.4074 -0.0761 Retry 27 2.0561 -2.4012 5.1210 -0.1792 Success 28 2.0884 -4.2417 4.7155 -0.3693 Success 29 2.1100 -5.5082 4.4848 -0.5168 Success 30 2.1435 -7.1725 4.2182 -0.7602 Success 31 2.1737 -8.2027 4.0672 -0.9705 Success 32 2.2145 -9.0128 3.9515 -1.2141 Success 33 2.2658 -9.5200 3.8779 -1.4561 Success 34 2.3337 -9.8329 3.8303 -1.6986 Success 35 2.4203 -10.0214 3.8003 -1.9331 Success 36 2.5285 -10.1416 3.7806 -2.1618 Success 37 2.6596 -10.2249 3.7671 -2.3870 Success 38 2.8124 -10.2885 3.7573 -2.6100 Success 39 2.9832 -10.3418 3.7498 -2.8310 Success 40 3.1684 -10.3904 3.7437 -3.0509 Success 41 3.3643 -10.4374 3.7384 -3.2704 Success 42 3.5678 -10.4839 3.7336 -3.4898 Success 43 3.7766 -10.5301 3.7292 -3.7094 Success 44 3.9888 -10.5751 3.7251 -3.9292 Success 45 4.2028 -10.6177 3.7213 -4.1488 Success 46 4.4179 -10.6568 3.7179 -4.3682 Success 47 4.6335 -10.6919 3.7149 -4.5874 Success 48 4.8492 -10.7232 3.7123 -4.8060 Success 49 5.0647 -10.7515 3.7099 -5.0238 Success 50 5.2800 -10.7774 3.7078 -5.2411 Success 51 5.4954 -10.8016 3.7059 -5.4580 Success 52 5.7111 -10.8246 3.7040 -5.6747 Success 53 5.9270 -10.8469 3.7023 -5.8914 Success 54 6.1433 -10.8686 3.7005 -6.1083 Success 55 6.3600 -10.8898 3.6988 -6.3254 Success 56 6.5770 -10.9107 3.6972 -6.5427 Success 57 6.7943 -10.9313 3.6955 -6.7603 Success 58 7.0119 -10.9517 3.6939 -6.9781 Success 59 7.2296 -10.9717 3.6924 -7.1960 Success 60 7.4475 -10.9915 3.6908 -7.4141 Success 61 7.6655 -11.0110 3.6893 -7.6323 Success 62 7.8835 -11.0303 3.6879 -7.8504 Success 63 8.1013 -11.0492 3.6865 -8.0684 Success 64 8.3192 -11.0677 3.6851 -8.2865 Success 65 8.5370 -11.0856 3.6838 -8.5045 Success 66 8.7548 -11.1029 3.6826 -8.7226 Success 67 8.9727 -11.1193 3.6815 -8.9407 Success 68 9.1907 -11.1347 3.6805 -9.1590 Success 69 9.4087 -11.1487 3.6796 -9.3773 Success 70 9.6266 -11.1612 3.6788 -9.5956 Success 71 9.8445 -11.1722 3.6781 -9.8140 Success 72 10.0624 -11.1815 3.6776 -10.0323 Success 73 10.2803 -11.1893 3.6772 -10.2507 Success 74 10.4982 -11.1957 3.6769 -10.4691 Success 75 10.7162 -11.2008 3.6767 -10.6875 Success 76 10.9343 -11.2049 3.6766 -10.9060 Success 77 11.1525 -11.2080 3.6765 -11.1246 Success 78 11.3708 -11.2105 3.6765 -11.3432 Success 79 11.5893 -11.2124 3.6765 -11.5620 Success 80 11.8077 -11.2139 3.6765 -11.7807 Success 81 12.0000 -11.2150 3.6765 -11.9731 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 81 -11.6980 0.0387 1 82 -11.7039 0.0031 0.0059 0.0380 4 TruncNewt 6 83 -11.7040 0.0000 0.0000 0.0013 9 TruncNewt 12 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 2 : -11.7040 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 53.5774 10.6377 2.3010 1 -1.6990 51.4070 10.8534 2.3090 Success 2 -0.9239 38.8458 12.5868 2.3646 Success 3 -0.4055 29.6016 15.3127 2.4195 Success 4 -0.0519 26.9993 17.4319 2.4134 Success 5 0.1997 26.2486 18.7075 2.3443 Success 6 0.3870 25.1235 19.4693 2.2268 Success 7 0.5422 22.9198 19.7525 2.0611 Success 8 0.6350 20.8707 19.5701 1.9282 Retry 9 0.7303 18.3956 19.0594 1.7664 Success 10 0.7991 15.9274 18.5210 1.6179 Retry 11 0.8699 13.7752 17.6776 1.4830 Success 12 0.9326 12.3602 16.8428 1.3914 Success 13 1.0156 10.7806 15.7589 1.2874 Success 14 1.1150 9.1707 14.5343 1.1738 Success 15 1.2294 7.6109 13.2317 1.0493 Success 16 1.3519 6.2225 11.9569 0.9192 Success 17 1.4627 5.1705 10.9013 0.8024 Success 18 1.5896 4.1486 9.7891 0.6682 Success 19 1.6939 3.4072 8.9336 0.5554 Success 20 1.7914 2.7407 8.1571 0.4440 Success 21 1.8746 2.1268 7.4848 0.3368 Success 22 1.9429 1.5082 6.8997 0.2303 Success 23 1.9984 0.8226 6.3807 0.1191 Success 24 2.0334 0.2279 6.0258 0.0295 Success 25 2.0663 -0.5132 5.6739 -0.0752 Retry 26 2.0935 -1.3027 5.3750 -0.1815 Success 27 2.1330 -2.7384 4.9568 -0.3722 Success 28 2.1585 -3.7792 4.7171 -0.5172 Success 29 2.1980 -5.3065 4.4244 -0.7595 Success 30 2.2254 -6.1707 4.2791 -0.9276 Success 31 2.2744 -7.2318 4.1124 -1.2009 Success 32 2.3129 -7.7381 4.0349 -1.3840 Success 33 2.3732 -8.2071 3.9629 -1.6221 Success 34 2.4604 -8.5470 3.9096 -1.8917 Success 35 2.5640 -8.7479 3.8784 -2.1408 Success 36 2.6887 -8.8855 3.8586 -2.3806 Success 37 2.8312 -8.9875 3.8457 -2.6090 Success 38 2.9914 -9.0691 3.8366 -2.8323 Success 39 3.1673 -9.1366 3.8300 -3.0534 Success 40 3.3558 -9.1936 3.8249 -3.2735 Success 41 3.5534 -9.2435 3.8210 -3.4927 Success 42 3.7562 -9.2887 3.8176 -3.7100 Success 43 3.9629 -9.3306 3.8146 -3.9263 Success 44 4.1723 -9.3700 3.8119 -4.1422 Success 45 4.3839 -9.4067 3.8093 -4.3582 Success 46 4.5970 -9.4407 3.8068 -4.5744 Success 47 4.8114 -9.4717 3.8045 -4.7910 Success 48 5.0265 -9.4998 3.8024 -5.0078 Success 49 5.2424 -9.5252 3.8003 -5.2249 Success 50 5.4587 -9.5482 3.7984 -5.4422 Success 51 5.6753 -9.5691 3.7966 -5.6596 Success 52 5.8920 -9.5881 3.7950 -5.8770 Success 53 6.1086 -9.6058 3.7934 -6.0941 Success 54 6.3251 -9.6225 3.7919 -6.3111 Success 55 6.5416 -9.6389 3.7904 -6.5279 Success 56 6.7580 -9.6553 3.7889 -6.7447 Success 57 6.9745 -9.6723 3.7875 -6.9614 Success 58 7.1911 -9.6904 3.7859 -7.1782 Success 59 7.4077 -9.7100 3.7843 -7.3951 Success 60 7.6246 -9.7315 3.7825 -7.6121 Success 61 7.8416 -9.7552 3.7807 -7.8293 Success 62 8.0587 -9.7812 3.7787 -8.0468 Success 63 8.2761 -9.8093 3.7766 -8.2646 Success 64 8.4938 -9.8389 3.7745 -8.4828 Success 65 8.7118 -9.8684 3.7724 -8.7016 Success 66 8.9301 -9.8965 3.7705 -8.9210 Success 67 9.1480 -9.9218 3.7689 -9.1402 Success 68 9.3654 -9.9443 3.7676 -9.3590 Success 69 9.5824 -9.9650 3.7666 -9.5772 Success 70 9.7988 -9.9850 3.7657 -9.7948 Success 71 10.0150 -10.0051 3.7650 -10.0118 Success 72 10.2311 -10.0262 3.7643 -10.2286 Success 73 10.4474 -10.0488 3.7636 -10.4454 Success 74 10.6640 -10.0733 3.7628 -10.6623 Success 75 10.8809 -10.1001 3.7619 -10.8795 Success 76 11.0981 -10.1298 3.7609 -11.0968 Success 77 11.3155 -10.1626 3.7598 -11.3144 Success 78 11.5331 -10.1989 3.7585 -11.5322 Success 79 11.7508 -10.2390 3.7571 -11.7501 Success 80 11.9687 -10.2829 3.7556 -11.9681 Success 81 12.0000 -10.2895 3.7553 -11.9994 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 81 -10.7700 0.1616 1 82 -11.1407 0.2645 0.3707 0.2179 1 NegCurve 7 83 -11.2439 0.1056 0.1031 0.2050 5 NegCurve 13 84 -11.2659 0.0158 0.0220 0.0679 9 TruncNewt 18 85 -11.2663 0.0005 0.0004 0.0071 13 TruncNewt 23 86 -11.2663 0.0000 0.0000 0.0002 19 TruncNewt 30 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 3 : -11.2663 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 45.9634 12.0251 2.3010 1 -1.6990 44.7953 12.2153 2.3060 Success 2 -1.0272 38.7177 13.4174 2.3343 Success 3 -0.5417 32.1783 15.4787 2.3701 Success 4 -0.1784 28.8803 17.4605 2.3781 Success 5 0.1223 27.6259 18.8478 2.3307 Success 6 0.3276 26.7250 19.6032 2.2334 Success 7 0.5198 23.6739 20.0881 2.0200 Success 8 0.5980 20.7749 19.9803 1.8758 Retry 9 0.6705 17.8299 19.5008 1.7324 Success 10 0.7299 15.8778 18.8413 1.6312 Retry 11 0.7772 14.6307 18.2325 1.5627 Success 12 0.8551 12.8764 17.1912 1.4633 Success 13 0.9590 10.8845 15.8286 1.3436 Success 14 1.0756 8.9968 14.3857 1.2166 Success 15 1.2041 7.2711 12.9214 1.0802 Success 16 1.3170 6.0135 11.7441 0.9616 Success 17 1.4444 4.8317 10.5295 0.8279 Success 18 1.5489 4.0117 9.6134 0.7176 Success 19 1.6636 3.2147 8.6700 0.5940 Success 20 1.7519 2.6247 7.9637 0.4935 Success 21 1.8287 2.0679 7.3361 0.3960 Success 22 1.8923 1.4958 6.7788 0.2993 Success 23 1.9321 1.0168 6.3946 0.2241 Success 24 1.9672 0.4400 6.0208 0.1413 Retry 25 1.9965 -0.2351 5.6770 0.0539 Success 26 2.0240 -1.1269 5.3272 -0.0507 Retry 27 2.0471 -2.1440 5.0199 -0.1610 Success 28 2.0674 -3.2700 4.7504 -0.2786 Retry 29 2.0878 -4.5614 4.4995 -0.4147 Success 30 2.1193 -6.5747 4.1840 -0.6502 Success 31 2.1414 -7.7370 4.0275 -0.8181 Success 32 2.1810 -9.1011 3.8561 -1.0914 Success 33 2.2123 -9.6996 3.7817 -1.2730 Success 34 2.2624 -10.2114 3.7163 -1.5074 Success 35 2.3374 -10.5558 3.6699 -1.7701 Success 36 2.4297 -10.7466 3.6427 -2.0117 Success 37 2.5454 -10.8671 3.6249 -2.2470 Success 38 2.6837 -10.9494 3.6127 -2.4762 Success 39 2.8426 -11.0111 3.6038 -2.7013 Success 40 3.0186 -11.0616 3.5967 -2.9239 Success 41 3.2078 -11.1060 3.5908 -3.1448 Success 42 3.4064 -11.1475 3.5855 -3.3647 Success 43 3.6117 -11.1877 3.5806 -3.5841 Success 44 3.8212 -11.2275 3.5759 -3.8029 Success 45 4.0335 -11.2677 3.5714 -4.0214 Success 46 4.2477 -11.3084 3.5669 -4.2398 Success 47 4.4629 -11.3498 3.5625 -4.4580 Success 48 4.6788 -11.3920 3.5581 -4.6761 Success 49 4.8951 -11.4351 3.5537 -4.8941 Success 50 5.1117 -11.4789 3.5493 -5.1120 Success 51 5.3283 -11.5233 3.5450 -5.3297 Success 52 5.5451 -11.5683 3.5407 -5.5472 Success 53 5.7619 -11.6136 3.5364 -5.7646 Success 54 5.9787 -11.6589 3.5322 -5.9819 Success 55 6.1957 -11.7039 3.5280 -6.1992 Success 56 6.4129 -11.7485 3.5239 -6.4164 Success 57 6.6302 -11.7923 3.5198 -6.6336 Success 58 6.8473 -11.8349 3.5159 -6.8505 Success 59 7.0642 -11.8759 3.5122 -7.0670 Success 60 7.2809 -11.9149 3.5086 -7.2834 Success 61 7.4976 -11.9512 3.5053 -7.4996 Success 62 7.7142 -11.9844 3.5022 -7.7159 Success 63 7.9307 -12.0138 3.4994 -7.9322 Success 64 8.1474 -12.0391 3.4970 -8.1487 Success 65 8.3641 -12.0601 3.4950 -8.3655 Success 66 8.5811 -12.0769 3.4933 -8.5826 Success 67 8.7983 -12.0899 3.4920 -8.8000 Success 68 9.0157 -12.0996 3.4909 -9.0178 Success 69 9.2333 -12.1066 3.4902 -9.2358 Success 70 9.4512 -12.1116 3.4896 -9.4540 Success 71 9.6694 -12.1150 3.4892 -9.6725 Success 72 9.8877 -12.1174 3.4889 -9.8911 Success 73 10.1063 -12.1190 3.4888 -10.1099 Success 74 10.3250 -12.1201 3.4886 -10.3287 Success 75 10.5438 -12.1209 3.4885 -10.5477 Success 76 10.7627 -12.1214 3.4885 -10.7667 Success 77 10.9817 -12.1217 3.4884 -10.9857 Success 78 11.2007 -12.1220 3.4884 -11.2048 Success 79 11.4197 -12.1221 3.4884 -11.4239 Success 80 11.6388 -12.1222 3.4884 -11.6430 Success 81 11.8579 -12.1223 3.4884 -11.8621 Success 82 12.0000 -12.1223 3.4884 -12.0042 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 82 -12.5168 0.0295 1 83 -12.5179 0.0005 0.0011 0.0092 4 TruncNewt 6 84 -12.5179 0.0000 0.0000 0.0002 9 TruncNewt 12 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 4 : -12.5179 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 52.8957 10.6911 2.3010 1 -1.6990 50.8716 10.9114 2.3087 Success 2 -1.0425 41.3542 12.2175 2.3503 Success 3 -0.5713 32.2689 14.3196 2.4043 Success 4 -0.2174 28.0136 16.3052 2.4331 Success 5 0.0768 26.5579 17.7400 2.4122 Success 6 0.2811 25.9047 18.5349 2.3494 Success 7 0.4843 24.6350 19.0956 2.2248 Success 8 0.6377 23.3595 19.1416 2.0876 Success 9 0.7106 21.8430 19.1602 2.0044 Retry 10 0.7708 20.2676 19.0377 1.9349 Success 11 0.8429 18.4599 18.6602 1.8290 Success 12 0.9115 16.5236 18.0907 1.7021 Success 13 0.9537 15.1337 17.7083 1.6060 Retry 14 0.9885 13.7088 17.3336 1.5031 Success 15 1.0242 12.4602 16.8051 1.4105 Retry 16 1.0616 11.4428 16.2024 1.3367 Success 17 1.1235 10.0773 15.2420 1.2404 Success 18 1.1852 8.9441 14.3610 1.1580 Success 19 1.2726 7.5970 13.2271 1.0509 Success 20 1.3584 6.4934 12.2212 0.9510 Success 21 1.4682 5.3210 11.0614 0.8269 Success 22 1.5667 4.4403 10.1179 0.7171 Success 23 1.6824 3.5470 9.0983 0.5878 Success 24 1.7738 2.8899 8.3315 0.4813 Success 25 1.8529 2.2914 7.6667 0.3799 Success 26 1.9173 1.7034 7.0963 0.2820 Success 27 1.9569 1.2332 6.7180 0.2087 Success 28 1.9905 0.7051 6.3709 0.1329 Retry 29 2.0187 0.1094 6.0569 0.0552 Success 30 2.0449 -0.6265 5.7475 -0.0321 Retry 31 2.0669 -1.4139 5.4787 -0.1188 Success 32 2.0987 -2.8331 5.0910 -0.2706 Success 33 2.1195 -3.8721 4.8557 -0.3891 Success 34 2.1531 -5.4749 4.5414 -0.6048 Success 35 2.1828 -6.6071 4.3421 -0.8029 Success 36 2.2231 -7.6404 4.1708 -1.0534 Success 37 2.2612 -8.2266 4.0762 -1.2561 Success 38 2.3164 -8.7073 3.9980 -1.4927 Success 39 2.3859 -9.0266 3.9447 -1.7234 Success 40 2.4748 -9.2465 3.9071 -1.9533 Success 41 2.5851 -9.4023 3.8802 -2.1807 Success 42 2.7175 -9.5207 3.8604 -2.4061 Success 43 2.8697 -9.6181 3.8455 -2.6288 Success 44 3.0390 -9.7038 3.8336 -2.8496 Success 45 3.2214 -9.7813 3.8239 -3.0688 Success 46 3.4137 -9.8488 3.8159 -3.2870 Success 47 3.6136 -9.9025 3.8095 -3.5054 Success 48 3.8191 -9.9404 3.8045 -3.7241 Success 49 4.0284 -9.9646 3.8008 -3.9428 Success 50 4.2391 -9.9798 3.7981 -4.1602 Success 51 4.4504 -9.9901 3.7960 -4.3761 Success 52 4.6625 -9.9977 3.7943 -4.5913 Success 53 4.8758 -10.0040 3.7927 -4.8068 Success 54 5.0904 -10.0095 3.7913 -5.0229 Success 55 5.3062 -10.0146 3.7900 -5.2399 Success 56 5.5230 -10.0195 3.7888 -5.4576 Success 57 5.7406 -10.0242 3.7876 -5.6759 Success 58 5.9587 -10.0290 3.7865 -5.8946 Success 59 6.1769 -10.0337 3.7853 -6.1134 Success 60 6.3953 -10.0385 3.7842 -6.3324 Success 61 6.6137 -10.0434 3.7830 -6.5513 Success 62 6.8321 -10.0485 3.7819 -6.7703 Success 63 7.0506 -10.0538 3.7808 -6.9893 Success 64 7.2691 -10.0593 3.7796 -7.2083 Success 65 7.4876 -10.0652 3.7784 -7.4274 Success 66 7.7061 -10.0713 3.7772 -7.6464 Success 67 7.9245 -10.0779 3.7759 -7.8655 Success 68 8.1430 -10.0849 3.7746 -8.0846 Success 69 8.3615 -10.0924 3.7733 -8.3038 Success 70 8.5800 -10.1005 3.7719 -8.5229 Success 71 8.7984 -10.1092 3.7704 -8.7421 Success 72 9.0169 -10.1187 3.7690 -8.9613 Success 73 9.2353 -10.1288 3.7674 -9.1805 Success 74 9.4537 -10.1399 3.7658 -9.3998 Success 75 9.6720 -10.1518 3.7641 -9.6191 Success 76 9.8904 -10.1648 3.7623 -9.8384 Success 77 10.1087 -10.1788 3.7605 -10.0577 Success 78 10.3271 -10.1939 3.7586 -10.2771 Success 79 10.5454 -10.2102 3.7566 -10.4965 Success 80 10.7636 -10.2275 3.7545 -10.7160 Success 81 10.9818 -10.2459 3.7525 -10.9354 Success 82 11.1998 -10.2652 3.7503 -11.1548 Success 83 11.4178 -10.2851 3.7482 -11.3743 Success 84 11.6357 -10.3054 3.7460 -11.5936 Success 85 11.8534 -10.3257 3.7440 -11.8130 Success 86 12.0000 -10.3390 3.7426 -11.9607 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 86 -10.8171 0.1016 1 87 -10.9282 0.0913 0.1111 0.2026 1 NegCurve 5 88 -10.9914 0.0606 0.0632 0.1842 2 NegCurve 11 89 -11.1351 0.1859 0.1437 0.3497 3 NegCurve 17 90 -11.3016 0.2392 0.1666 0.2627 4 NegCurve 21 91 -11.7229 0.3768 0.4212 0.5752 5 NegCurve 27 92 -12.1980 0.3262 0.4751 0.2249 6 NegCurve 31 93 -12.3879 0.2689 0.1899 0.1896 14 NegCurve 42 94 -12.3992 0.2521 0.0113 0.2471 20 NegCurve 56 95 -12.5121 0.0677 0.1129 0.1106 26 TruncNewt 66 96 -12.5179 0.0036 0.0058 0.0204 29 TruncNewt 70 97 -12.5179 0.0000 0.0000 0.0013 34 TruncNewt 76 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 5 : -12.5179 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 48.1497 11.5760 2.3010 1 -1.6990 46.7134 11.7809 2.3067 Success 2 -1.0349 39.5860 13.0455 2.3382 Success 3 -0.5538 32.3436 15.1960 2.3770 Success 4 -0.2006 28.9687 17.2394 2.3874 Success 5 0.1057 27.6230 18.8295 2.3376 Success 6 0.3402 26.2890 19.8091 2.2069 Success 7 0.5115 23.6496 20.1207 2.0151 Success 8 0.5992 21.1126 19.9502 1.8709 Retry 9 0.6676 18.4354 19.5815 1.7348 Success 10 0.7122 16.7615 19.1818 1.6497 Success 11 0.7823 14.8182 18.3607 1.5412 Success 12 0.8664 12.9784 17.2809 1.4348 Success 13 0.9505 11.3885 16.2071 1.3391 Success 14 1.0660 9.4975 14.7958 1.2145 Success 15 1.1735 7.9991 13.5678 1.1016 Success 16 1.3026 6.4825 12.2036 0.9671 Success 17 1.4120 5.4037 11.1402 0.8532 Success 18 1.5354 4.3710 10.0339 0.7239 Success 19 1.6359 3.6368 9.1936 0.6167 Success 20 1.7303 2.9917 8.4347 0.5119 Success 21 1.8134 2.4088 7.7682 0.4112 Success 22 1.8840 1.8375 7.1802 0.3116 Success 23 1.9426 1.2207 6.6533 0.2087 Success 24 1.9794 0.7006 6.2947 0.1276 Success 25 2.0130 0.0676 5.9427 0.0360 Retry 26 2.0411 -0.6269 5.6336 -0.0578 Success 27 2.0657 -1.3980 5.3558 -0.1565 Retry 28 2.0905 -2.3431 5.0796 -0.2742 Success 29 2.1268 -3.9407 4.7141 -0.4788 Success 30 2.1504 -4.9749 4.5200 -0.6265 Success 31 2.1890 -6.3790 4.2888 -0.8734 Success 32 2.2260 -7.2826 4.1519 -1.0935 Success 33 2.2791 -8.0188 4.0425 -1.3591 Success 34 2.3449 -8.4727 3.9739 -1.6151 Success 35 2.4272 -8.7598 3.9296 -1.8600 Success 36 2.5272 -8.9525 3.8999 -2.0925 Success 37 2.6481 -9.0973 3.8782 -2.3195 Success 38 2.7897 -9.2180 3.8613 -2.5428 Success 39 2.9502 -9.3289 3.8469 -2.7639 Success 40 3.1266 -9.4389 3.8340 -2.9839 Success 41 3.3154 -9.5509 3.8217 -3.2034 Success 42 3.5132 -9.6573 3.8103 -3.4236 Success 43 3.7176 -9.7383 3.8007 -3.6462 Success 44 3.9257 -9.7888 3.7940 -3.8698 Success 45 4.1362 -9.8258 3.7894 -4.0924 Success 46 4.3468 -9.8593 3.7860 -4.3117 Success 47 4.5552 -9.8917 3.7832 -4.5262 Success 48 4.7655 -9.9246 3.7806 -4.7407 Success 49 4.9781 -9.9584 3.7782 -4.9564 Success 50 5.1927 -9.9932 3.7758 -5.1733 Success 51 5.4088 -10.0290 3.7735 -5.3913 Success 52 5.6258 -10.0656 3.7713 -5.6099 Success 53 5.8429 -10.1028 3.7691 -5.8285 Success 54 6.0600 -10.1401 3.7671 -6.0470 Success 55 6.2772 -10.1771 3.7651 -6.2657 Success 56 6.4943 -10.2135 3.7633 -6.4843 Success 57 6.7113 -10.2488 3.7616 -6.7029 Success 58 6.9283 -10.2826 3.7602 -6.9214 Success 59 7.1451 -10.3147 3.7589 -7.1399 Success 60 7.3619 -10.3448 3.7578 -7.3583 Success 61 7.5786 -10.3725 3.7569 -7.5766 Success 62 7.7953 -10.3974 3.7562 -7.7948 Success 63 8.0121 -10.4189 3.7558 -8.0129 Success 64 8.2289 -10.4367 3.7555 -8.2310 Success 65 8.4458 -10.4510 3.7553 -8.4490 Success 66 8.6628 -10.4622 3.7553 -8.6669 Success 67 8.8799 -10.4709 3.7554 -8.8846 Success 68 9.0968 -10.4780 3.7555 -9.1020 Success 69 9.3138 -10.4840 3.7557 -9.3192 Success 70 9.5310 -10.4894 3.7558 -9.5364 Success 71 9.7484 -10.4943 3.7560 -9.7536 Success 72 9.9660 -10.4991 3.7561 -9.9711 Success 73 10.1837 -10.5038 3.7562 -10.1885 Success 74 10.4015 -10.5085 3.7563 -10.4060 Success 75 10.6193 -10.5133 3.7563 -10.6236 Success 76 10.8372 -10.5182 3.7564 -10.8412 Success 77 11.0551 -10.5233 3.7565 -11.0588 Success 78 11.2730 -10.5285 3.7565 -11.2764 Success 79 11.4910 -10.5340 3.7565 -11.4941 Success 80 11.7090 -10.5396 3.7565 -11.7118 Success 81 11.9271 -10.5455 3.7565 -11.9295 Success 82 12.0000 -10.5474 3.7565 -12.0023 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 82 -11.0297 0.0720 1 83 -11.0987 0.0513 0.0691 0.1050 1 ScaleStep 5 84 -11.1489 0.1015 0.0501 0.2305 2 NegCurve 11 85 -11.1965 0.0940 0.0477 0.2692 7 NegCurve 18 86 -11.2565 0.0855 0.0599 0.1708 8 NegCurve 22 87 -11.2842 0.0293 0.0277 0.1448 14 NegCurve 30 88 -11.2862 0.0014 0.0020 0.0157 18 TruncNewt 35 89 -11.2862 0.0000 0.0000 0.0011 24 TruncNewt 42 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 6 : -11.2862 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 43.7991 12.3462 2.3010 1 -1.6990 42.7228 12.5348 2.3050 Success 2 -0.9410 36.0466 14.0263 2.3306 Success 3 -0.4835 30.5336 16.1664 2.3472 Success 4 -0.1317 28.0817 18.1209 2.3256 Success 5 0.1629 26.9820 19.3446 2.2472 Success 6 0.3945 25.2354 19.8546 2.1074 Success 7 0.5537 22.2044 19.8231 1.9251 Success 8 0.6346 18.8965 19.5866 1.7717 Retry 9 0.6969 16.5514 19.0857 1.6531 Success 10 0.7871 14.2604 18.0408 1.5195 Success 11 0.8709 12.5540 16.9972 1.4174 Success 12 0.9823 10.6051 15.6372 1.2949 Success 13 1.1051 8.7747 14.2160 1.1665 Success 14 1.2349 7.1487 12.8198 1.0335 Success 15 1.3498 5.9370 11.6765 0.9161 Success 16 1.4804 4.7771 10.4783 0.7819 Success 17 1.5878 3.9614 9.5656 0.6704 Success 18 1.7054 3.1576 8.6195 0.5445 Success 19 1.7954 2.5504 7.9077 0.4411 Success 20 1.8726 1.9645 7.2771 0.3395 Success 21 1.9349 1.3528 6.7258 0.2381 Success 22 1.9729 0.8404 6.3552 0.1601 Success 23 2.0047 0.2572 6.0173 0.0792 Retry 24 2.0313 -0.4073 5.7116 -0.0044 Success 25 2.0527 -1.1005 5.4539 -0.0851 Retry 26 2.0742 -1.9682 5.1887 -0.1809 Success 27 2.1062 -3.5522 4.8036 -0.3532 Success 28 2.1274 -4.6978 4.5753 -0.4863 Success 29 2.1600 -6.3370 4.2965 -0.7125 Success 30 2.1838 -7.2877 4.1534 -0.8794 Success 31 2.2224 -8.3425 4.0051 -1.1271 Success 32 2.2516 -8.8401 3.9377 -1.2878 Success 33 2.2981 -9.3289 3.8721 -1.5010 Success 34 2.3678 -9.7098 3.8207 -1.7482 Success 35 2.4560 -9.9401 3.7885 -1.9867 Success 36 2.5665 -10.0812 3.7680 -2.2202 Success 37 2.6973 -10.1700 3.7550 -2.4447 Success 38 2.8463 -10.2291 3.7464 -2.6627 Success 39 3.0124 -10.2704 3.7405 -2.8785 Success 40 3.1930 -10.3000 3.7364 -3.0939 Success 41 3.3850 -10.3214 3.7335 -3.3096 Success 42 3.5853 -10.3373 3.7314 -3.5258 Success 43 3.7915 -10.3495 3.7300 -3.7426 Success 44 4.0019 -10.3592 3.7289 -3.9598 Success 45 4.2153 -10.3673 3.7282 -4.1775 Success 46 4.4306 -10.3745 3.7275 -4.3956 Success 47 4.6471 -10.3809 3.7270 -4.6138 Success 48 4.8641 -10.3870 3.7266 -4.8319 Success 49 5.0816 -10.3930 3.7262 -5.0501 Success 50 5.2995 -10.3988 3.7258 -5.2684 Success 51 5.5176 -10.4046 3.7254 -5.4868 Success 52 5.7359 -10.4106 3.7250 -5.7053 Success 53 5.9544 -10.4166 3.7245 -5.9239 Success 54 6.1731 -10.4227 3.7241 -6.1427 Success 55 6.3918 -10.4291 3.7236 -6.3615 Success 56 6.6105 -10.4356 3.7231 -6.5803 Success 57 6.8293 -10.4423 3.7226 -6.7992 Success 58 7.0481 -10.4493 3.7221 -7.0182 Success 59 7.2668 -10.4564 3.7215 -7.2371 Success 60 7.4855 -10.4638 3.7209 -7.4560 Success 61 7.7042 -10.4714 3.7203 -7.6749 Success 62 7.9228 -10.4793 3.7197 -7.8937 Success 63 8.1413 -10.4874 3.7190 -8.1126 Success 64 8.3598 -10.4956 3.7184 -8.3314 Success 65 8.5783 -10.5040 3.7177 -8.5503 Success 66 8.7967 -10.5125 3.7170 -8.7691 Success 67 9.0150 -10.5212 3.7162 -8.9879 Success 68 9.2333 -10.5299 3.7155 -9.2067 Success 69 9.4515 -10.5386 3.7148 -9.4254 Success 70 9.6697 -10.5473 3.7140 -9.6442 Success 71 9.8878 -10.5560 3.7133 -9.8629 Success 72 10.1058 -10.5646 3.7125 -10.0815 Success 73 10.3238 -10.5731 3.7118 -10.3002 Success 74 10.5418 -10.5815 3.7111 -10.5188 Success 75 10.7597 -10.5897 3.7103 -10.7373 Success 76 10.9776 -10.5978 3.7096 -10.9559 Success 77 11.1954 -10.6058 3.7088 -11.1744 Success 78 11.4133 -10.6136 3.7081 -11.3930 Success 79 11.6312 -10.6212 3.7073 -11.6115 Success 80 11.8490 -10.6288 3.7065 -11.8300 Success 81 12.0000 -10.6339 3.7060 -11.9814 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 81 -11.0924 0.0654 1 82 -11.2396 0.1819 0.1472 0.3736 2 ScaleStep 8 83 -11.3685 0.1724 0.1288 0.3094 13 TruncNewt 21 84 -11.4685 0.1487 0.1001 0.2498 16 NegCurve 28 85 -11.6742 0.3775 0.2056 0.3972 18 NegCurve 34 86 -12.2876 0.3020 0.6135 0.4462 19 NegCurve 39 87 -12.4733 0.1693 0.1857 0.1689 23 NegCurve 46 88 -12.4891 0.1325 0.0158 0.2647 29 NegCurve 56 89 -12.5175 0.0183 0.0284 0.0533 34 NegCurve 64 90 -12.5179 0.0004 0.0004 0.0046 37 TruncNewt 68 91 -12.5179 0.0000 0.0000 0.0001 43 TruncNewt 75 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 7 : -12.5179 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 54.8198 10.7534 2.3010 1 -1.6990 52.8307 10.9585 2.3096 Success 2 -1.0382 43.2841 12.2119 2.3578 Success 3 -0.5680 34.0353 14.2842 2.4227 Success 4 -0.2120 29.5252 16.2750 2.4650 Success 5 0.0936 27.8916 17.7190 2.4572 Success 6 0.2908 27.3548 18.5640 2.4020 Success 7 0.4513 26.6899 19.3212 2.3005 Success 8 0.6102 24.2671 19.9765 2.0872 Success GDA1 -- Warning, Negative M2 at Atom 5 with Value -0.3122D+02 9 0.6774 21.3763 20.0249 1.9203 Retry 10 0.7312 18.2147 19.6799 1.7760 Success 11 0.7847 16.1127 18.9786 1.6642 Success 12 0.8578 13.9792 17.8647 1.5430 Success 13 0.9309 12.2343 16.7622 1.4397 Success 14 1.0299 10.2608 15.3622 1.3133 Success 15 1.1452 8.3851 13.8809 1.1761 Success 16 1.2515 6.9700 12.6475 1.0549 Success 17 1.3773 5.6006 11.3325 0.9153 Success 18 1.4835 4.6460 10.3276 0.7990 Success 19 1.6034 3.7305 9.2869 0.6679 Success 20 1.6996 3.0704 8.5002 0.5605 Success 21 1.7872 2.4719 7.7945 0.4565 Success 22 1.8613 1.8966 7.1751 0.3564 Success 23 1.9218 1.2784 6.6225 0.2554 Success 24 1.9592 0.7408 6.2417 0.1760 Success 25 1.9909 0.1025 5.8859 0.0912 Retry 26 2.0176 -0.6513 5.5600 0.0011 Success 27 2.0427 -1.6240 5.2349 -0.1056 Retry 28 2.0639 -2.6744 4.9578 -0.2157 Success 29 2.0948 -4.4700 4.5852 -0.4097 Success 30 2.1212 -5.9838 4.3285 -0.5987 Success 31 2.1503 -7.3274 4.1273 -0.8123 Success 32 2.1882 -8.4627 3.9699 -1.0679 Success 33 2.2264 -9.1022 3.8834 -1.2833 Success 34 2.2839 -9.5911 3.8160 -1.5366 Success 35 2.3575 -9.8838 3.7740 -1.7796 Success 36 2.4508 -10.0666 3.7466 -2.0144 Success 37 2.5651 -10.1876 3.7280 -2.2416 Success 38 2.7012 -10.2747 3.7146 -2.4653 Success 39 2.8575 -10.3423 3.7045 -2.6872 Success 40 3.0310 -10.3980 3.6964 -2.9084 Success 41 3.2181 -10.4458 3.6897 -3.1293 Success 42 3.4151 -10.4880 3.6840 -3.3502 Success 43 3.6192 -10.5255 3.6791 -3.5712 Success 44 3.8278 -10.5586 3.6749 -3.7919 Success 45 4.0395 -10.5878 3.6711 -4.0124 Success 46 4.2533 -10.6133 3.6679 -4.2327 Success 47 4.4679 -10.6358 3.6651 -4.4522 Success 48 4.6832 -10.6559 3.6626 -4.6712 Success 49 4.8989 -10.6743 3.6604 -4.8898 Success 50 5.1151 -10.6916 3.6584 -5.1082 Success 51 5.3317 -10.7080 3.6566 -5.3264 Success 52 5.5485 -10.7240 3.6549 -5.5446 Success 53 5.7657 -10.7396 3.6534 -5.7627 Success 54 5.9831 -10.7550 3.6519 -5.9809 Success 55 6.2008 -10.7702 3.6505 -6.1991 Success 56 6.4186 -10.7853 3.6492 -6.4174 Success 57 6.6367 -10.8002 3.6479 -6.6357 Success 58 6.8547 -10.8149 3.6468 -6.8539 Success 59 7.0728 -10.8293 3.6457 -7.0720 Success 60 7.2910 -10.8435 3.6446 -7.2902 Success 61 7.5092 -10.8574 3.6437 -7.5083 Success 62 7.7275 -10.8708 3.6428 -7.7264 Success 63 7.9457 -10.8839 3.6420 -7.9444 Success 64 8.1639 -10.8964 3.6412 -8.1623 Success 65 8.3819 -10.9084 3.6405 -8.3800 Success 66 8.5999 -10.9198 3.6399 -8.5977 Success 67 8.8178 -10.9304 3.6393 -8.8153 Success 68 9.0358 -10.9402 3.6389 -9.0330 Success 69 9.2537 -10.9490 3.6385 -9.2506 Success 70 9.4717 -10.9569 3.6381 -9.4682 Success 71 9.6897 -10.9638 3.6378 -9.6860 Success 72 9.9078 -10.9697 3.6376 -9.9037 Success 73 10.1259 -10.9747 3.6374 -10.1216 Success 74 10.3442 -10.9788 3.6372 -10.3395 Success 75 10.5625 -10.9822 3.6371 -10.5576 Success 76 10.7809 -10.9849 3.6370 -10.7757 Success 77 10.9994 -10.9872 3.6368 -10.9939 Success 78 11.2179 -10.9890 3.6367 -11.2123 Success 79 11.4365 -10.9904 3.6366 -11.4306 Success 80 11.6552 -10.9916 3.6365 -11.6490 Success 81 11.8738 -10.9926 3.6364 -11.8675 Success 82 12.0000 -10.9930 3.6363 -11.9935 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 82 -11.4230 0.0361 1 83 -11.4268 0.0332 0.0038 0.1117 6 NegCurve 11 84 -11.4876 0.1771 0.0608 0.3413 11 NegCurve 20 85 -11.6935 0.3055 0.2059 0.3253 12 NegCurve 25 86 -11.9153 0.2719 0.2218 0.2419 14 NegCurve 31 87 -12.1728 0.3021 0.2574 0.2985 15 NegCurve 35 88 -12.4302 0.1880 0.2574 0.3141 19 NegCurve 42 89 -12.5083 0.0688 0.0781 0.1126 25 NegCurve 50 90 -12.5178 0.0063 0.0095 0.0286 28 TruncNewt 54 91 -12.5179 0.0001 0.0001 0.0027 32 TruncNewt 59 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 8 : -12.5179 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 49.2402 11.1466 2.3010 1 -1.6990 47.6920 11.3668 2.3071 Success 2 -0.9846 39.2810 12.9007 2.3442 Success 3 -0.5363 32.3256 15.1051 2.3820 Success 4 -0.1931 29.1925 17.2062 2.3915 Success 5 0.1121 28.0304 18.8905 2.3411 Success 6 0.3168 26.8901 19.8697 2.2293 Success 7 0.5184 23.1982 20.3865 1.9847 Success 8 0.6506 18.5829 19.8393 1.7331 Success 9 0.7246 16.3597 19.1054 1.6039 Retry 10 0.7978 14.6114 18.2512 1.4979 Success 11 0.9145 12.3119 16.8443 1.3560 Success 12 1.0175 10.5877 15.6329 1.2442 Success 13 1.1508 8.6753 14.1434 1.1069 Success 14 1.2705 7.2190 12.8918 0.9862 Success 15 1.4108 5.7830 11.5330 0.8450 Success 16 1.5284 4.7663 10.4790 0.7253 Success 17 1.6588 3.7908 9.3899 0.5899 Success 18 1.7616 3.0839 8.5703 0.4780 Success 19 1.8526 2.4445 7.8480 0.3692 Success 20 1.9276 1.8346 7.2289 0.2636 Success 21 1.9880 1.1983 6.6928 0.1569 Success 22 2.0255 0.6738 6.3353 0.0737 Success 23 2.0587 0.0687 5.9994 -0.0169 Retry 24 2.0864 -0.5734 5.7096 -0.1083 Success 25 2.1107 -1.2638 5.4522 -0.2031 Retry 26 2.1349 -2.0671 5.2022 -0.3119 Success 27 2.1722 -3.4766 4.8485 -0.5081 Success 28 2.1979 -4.4652 4.6439 -0.6580 Success 29 2.2419 -5.9352 4.3830 -0.9220 Success 30 2.2739 -6.7335 4.2563 -1.1034 Success 31 2.3219 -7.5476 4.1342 -1.3418 Success 32 2.3917 -8.2167 4.0363 -1.6203 Success 33 2.4752 -8.6189 3.9759 -1.8785 Success 34 2.5782 -8.8587 3.9380 -2.1295 Success 35 2.7012 -9.0026 3.9150 -2.3713 Success 36 2.8441 -9.0996 3.9008 -2.6051 Success 37 3.0045 -9.1744 3.8916 -2.8320 Success 38 3.1790 -9.2388 3.8853 -3.0533 Success 39 3.3657 -9.2990 3.8805 -3.2723 Success 40 3.5620 -9.3570 3.8766 -3.4906 Success 41 3.7653 -9.4130 3.8732 -3.7087 Success 42 3.9734 -9.4657 3.8701 -3.9264 Success 43 4.1844 -9.5139 3.8672 -4.1440 Success 44 4.3974 -9.5571 3.8645 -4.3615 Success 45 4.6114 -9.5958 3.8619 -4.5787 Success 46 4.8260 -9.6313 3.8594 -4.7957 Success 47 5.0410 -9.6644 3.8571 -5.0125 Success 48 5.2561 -9.6961 3.8548 -5.2293 Success 49 5.4716 -9.7269 3.8525 -5.4462 Success 50 5.6873 -9.7569 3.8503 -5.6633 Success 51 5.9034 -9.7863 3.8481 -5.8806 Success 52 6.1197 -9.8154 3.8460 -6.0981 Success 53 6.3363 -9.8442 3.8439 -6.3158 Success 54 6.5530 -9.8730 3.8419 -6.5335 Success 55 6.7698 -9.9021 3.8400 -6.7513 Success 56 6.9867 -9.9316 3.8380 -6.9690 Success 57 7.2036 -9.9619 3.8361 -7.1868 Success 58 7.4206 -9.9930 3.8342 -7.4045 Success 59 7.6376 -10.0248 3.8323 -7.6221 Success 60 7.8546 -10.0570 3.8305 -7.8397 Success 61 8.0716 -10.0891 3.8287 -8.0573 Success 62 8.2886 -10.1201 3.8269 -8.2748 Success 63 8.5057 -10.1495 3.8253 -8.4924 Success 64 8.7227 -10.1765 3.8239 -8.7099 Success 65 8.9398 -10.2009 3.8225 -8.9275 Success 66 9.1569 -10.2228 3.8213 -9.1451 Success 67 9.3739 -10.2430 3.8202 -9.3625 Success 68 9.5908 -10.2620 3.8191 -9.5798 Success 69 9.8078 -10.2807 3.8180 -9.7971 Success 70 10.0250 -10.2994 3.8168 -10.0145 Success 71 10.2424 -10.3186 3.8155 -10.2321 Success 72 10.4601 -10.3383 3.8141 -10.4499 Success 73 10.6780 -10.3587 3.8126 -10.6679 Success 74 10.8959 -10.3799 3.8111 -10.8860 Success 75 11.1140 -10.4017 3.8094 -11.1042 Success 76 11.3323 -10.4242 3.8077 -11.3226 Success 77 11.5505 -10.4474 3.8058 -11.5410 Success 78 11.7689 -10.4713 3.8039 -11.7594 Success 79 11.9873 -10.4957 3.8019 -11.9779 Success 80 12.0000 -10.4972 3.8018 -11.9906 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 80 -11.0105 0.1123 1 81 -11.1660 0.1415 0.1555 0.2025 1 ReSearch 15 82 -11.4368 0.1159 0.2708 0.3049 3 NegCurve 21 83 -11.4662 0.0160 0.0294 0.0879 9 NegCurve 28 84 -11.4667 0.0003 0.0005 0.0105 13 TruncNewt 33 85 -11.4667 0.0000 0.0000 0.0002 20 TruncNewt 41 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 9 : -11.4667 Gaussian Density Annealing Global Optimization : BS Step Log(Beta) Energy Rg Log(M2) Status 0 -2.0000 55.5145 10.0101 2.3010 1 -1.6990 53.2647 10.2559 2.3096 Success 2 -0.9331 40.4877 12.1668 2.3675 Success 3 -0.4134 30.8664 15.1200 2.4290 Success 4 -0.0580 28.0013 17.2863 2.4360 Success 5 0.1995 27.2282 18.4751 2.3869 Success 6 0.3810 26.6830 19.1665 2.3027 Success 7 0.5582 25.1948 19.7515 2.1430 Success 8 0.6856 22.0813 19.8736 1.9284 Success 9 0.7799 17.5676 19.3522 1.6914 Success 10 0.8367 15.4853 18.6397 1.5711 Success 11 0.9052 13.6253 17.6623 1.4582 Success 12 0.9917 11.7296 16.4411 1.3409 Success 13 1.0949 9.8550 15.0748 1.2168 Success 14 1.2141 8.0694 13.6304 1.0828 Success 15 1.3405 6.5223 12.2444 0.9452 Success 16 1.4538 5.3781 11.1177 0.8236 Success 17 1.5825 4.2913 9.9505 0.6856 Success 18 1.6881 3.5172 9.0627 0.5708 Success 19 1.7864 2.8357 8.2670 0.4586 Success 20 1.8710 2.2148 7.5786 0.3510 Success 21 1.9405 1.5974 6.9827 0.2446 Success 22 1.9968 0.9183 6.4570 0.1337 Success 23 2.0324 0.3290 6.0985 0.0440 Success 24 2.0652 -0.3974 5.7490 -0.0598 Retry 25 2.0925 -1.1773 5.4523 -0.1665 Success 26 2.1172 -2.0294 5.1899 -0.2817 Retry 27 2.1418 -2.9812 4.9467 -0.4143 Success 28 2.1792 -4.4282 4.6397 -0.6363 Success 29 2.2044 -5.2887 4.4799 -0.7885 Success 30 2.2474 -6.4450 4.2823 -1.0310 Success 31 2.2801 -7.0987 4.1775 -1.1942 Success 32 2.3315 -7.8515 4.0631 -1.4156 Success 33 2.4052 -8.5148 3.9653 -1.6825 Success 34 2.4931 -8.8897 3.9073 -1.9452 Success 35 2.5949 -9.0807 3.8758 -2.1885 Success 36 2.7149 -9.1923 3.8575 -2.4199 Success 37 2.8452 -9.2641 3.8469 -2.6302 Success 38 2.9949 -9.3220 3.8397 -2.8411 Success 39 3.1612 -9.3731 3.8348 -3.0521 Success 40 3.3419 -9.4219 3.8312 -3.2646 Success 41 3.5338 -9.4709 3.8284 -3.4783 Success 42 3.7339 -9.5217 3.8260 -3.6930 Success 43 3.9399 -9.5748 3.8239 -3.9087 Success 44 4.1498 -9.6308 3.8219 -4.1250 Success 45 4.3625 -9.6897 3.8199 -4.3418 Success 46 4.5769 -9.7511 3.8178 -4.5590 Success 47 4.7926 -9.8147 3.8157 -4.7765 Success 48 5.0090 -9.8795 3.8134 -4.9942 Success 49 5.2259 -9.9438 3.8111 -5.2119 Success 50 5.4429 -10.0047 3.8087 -5.4297 Success 51 5.6600 -10.0584 3.8063 -5.6473 Success 52 5.8768 -10.1021 3.8041 -5.8646 Success 53 6.0932 -10.1353 3.8021 -6.0814 Success 54 6.3090 -10.1603 3.8002 -6.2976 Success 55 6.5243 -10.1804 3.7984 -6.5132 Success 56 6.7393 -10.1980 3.7966 -6.7285 Success 57 6.9544 -10.2146 3.7948 -6.9438 Success 58 7.1699 -10.2308 3.7929 -7.1596 Success 59 7.3859 -10.2471 3.7909 -7.3759 Success 60 7.6026 -10.2637 3.7889 -7.5929 Success 61 7.8199 -10.2807 3.7868 -7.8105 Success 62 8.0376 -10.2983 3.7846 -8.0286 Success 63 8.2558 -10.3165 3.7824 -8.2471 Success 64 8.4740 -10.3356 3.7800 -8.4657 Success 65 8.6921 -10.3555 3.7776 -8.6843 Success 66 8.9102 -10.3764 3.7751 -8.9028 Success 67 9.1283 -10.3984 3.7724 -9.1214 Success 68 9.3464 -10.4217 3.7697 -9.3399 Success 69 9.5645 -10.4463 3.7668 -9.5584 Success 70 9.7826 -10.4723 3.7638 -9.7769 Success 71 10.0007 -10.4999 3.7607 -9.9955 Success 72 10.2188 -10.5290 3.7575 -10.2141 Success 73 10.4370 -10.5595 3.7542 -10.4327 Success 74 10.6551 -10.5911 3.7508 -10.6513 Success 75 10.8732 -10.6235 3.7474 -10.8700 Success 76 11.0912 -10.6558 3.7439 -11.0887 Success 77 11.3093 -10.6872 3.7406 -11.3074 Success 78 11.5272 -10.7167 3.7375 -11.5261 Success 79 11.7451 -10.7434 3.7346 -11.7448 Success 80 11.9629 -10.7665 3.7320 -11.9634 Success 81 12.0000 -10.7701 3.7316 -12.0007 Success DIFFEQ -- Normal Termination at Integration Limit Finite-Difference Truncated-Newton Conjugate-Gradient Optimization : Algorithm : DTNCG Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 81 -11.2476 0.1031 1 82 -11.3583 0.1297 0.1107 0.2917 2 ScaleStep 8 83 -11.4261 0.0501 0.0678 0.2195 18 NegCurve 26 84 -11.4397 0.0433 0.0136 0.1965 30 NegCurve 40 85 -11.4461 0.0396 0.0064 0.1808 47 TruncNewt 61 86 -11.4527 0.0141 0.0066 0.1112 56 TruncNewt 73 87 -11.4582 0.0418 0.0054 0.2258 64 NegCurve 84 88 -11.5704 0.1843 0.1122 0.3414 65 NegCurve 90 89 -11.6832 0.1165 0.1128 0.2844 79 TruncNewt 107 90 -11.7115 0.0107 0.0283 0.0666 84 TruncNewt 114 91 -11.7117 0.0001 0.0002 0.0055 89 TruncNewt 120 92 -11.7117 0.0000 0.0000 0.0001 96 TruncNewt 128 TNCG -- Normal Termination due to SmallGrad Global Energy Minimum for Trial 10 : -11.7117