****************************************************************************** * * * DIVCON 99a * * * * $Revision: 1.1 $ (*) * * * ****************************************************************************** (*) COMPILED WITH DIRECTIVES: MPI_IS_ON NOT DEFINED MPI_NOMC NOT DEFINED CUTREPUL_IS_ON NOT DEFINED LARGE_MEMORY_MC NOT DEFINED MEMORY_OVERLAP DEFINED STEWART_INTEGRALS DEFINED SCRF_IS_ON NOT DEFINED PARAM_IS_ON NOT DEFINED CARTESIAN AM1 STANDARD DIRECT OPT=BFGS XTEST=0.0001 CHARGE=0 created by wmopcrt() CARTESIAN - CARTESIAN COORDINATE FORMAT SELECTED AM1 - AM1 HAMILTONIAN TO BE USED STANDARD - STANDARD CLOSED-SHELL CALCULATION (NO D&C) DIRECT - DO NOT STORE 2-ELECTRON INTEGRALS IN SCF CALCULATIONS OPT=BFGS - CARRY OUT A BFGS GEOMETRY OPTIMIZATION XTEST=0.0001 - GEOMETRY OPTIMIZATION COORDINATE CHANGE CRITERION = 0.00010 CHARGE=0 - A NET CHARGE OF 0.00 TO BE PLACED ON SYSTEM NUMBER OF ATOMS = 30 TOTAL NUMBER OF BASIS FUNCTIONS = 93 TOTAL NUMBER OF ELECTRONS = 110 DEFAULT SETTINGS FOR CALCULATION -------------------------------- - D&C TEMPERATURE OF 1000.00 K WILL BE USED - NO TIME LIMIT ON CALCULATION ETEST = 0.002000 XTEST = 0.000100 GNTEST = 1.185854 GTEST = 0.500000 NUMBER OF VARIABLES= 90 UPDATING PAIRLIST NPAIRS = 435 CYCLE = 0 TIME = 0.242 ENERGY = -91.865426 GNORM = 322.642 GRDMAX = 130.9926 GRDAVR = 23.1877 DELTAE = 0.000000 DELTAX = 0.000000 CYCLE = 1 TIME = 0.223 ENERGY = -111.827680 GNORM = 149.594 GRDMAX = 64.9067 GRDAVR = 10.5636 DELTAE = -19.962253 DELTAX = 0.013645 CYCLE = 2 TIME = 0.246 ENERGY = -113.017246 GNORM = 138.129 GRDMAX = 57.9052 GRDAVR = 9.4368 DELTAE = -1.189566 DELTAX = 0.004733 CYCLE = 3 TIME = 0.211 ENERGY = -115.652489 GNORM = 92.983 GRDMAX = 28.2426 GRDAVR = 6.8324 DELTAE = -2.635243 DELTAX = 0.009292 CYCLE = 4 TIME = 0.090 ENERGY = -117.016327 GNORM = 48.158 GRDMAX = 18.1333 GRDAVR = 3.6656 DELTAE = -1.363838 DELTAX = 0.004849 CYCLE = 5 TIME = 0.102 ENERGY = -117.735692 GNORM = 39.606 GRDMAX = 16.1259 GRDAVR = 2.9721 DELTAE = -0.719365 DELTAX = 0.004515 CYCLE = 6 TIME = 0.092 ENERGY = -118.154940 GNORM = 34.006 GRDMAX = 16.3349 GRDAVR = 2.5293 DELTAE = -0.419248 DELTAX = 0.002858 CYCLE = 7 TIME = 0.101 ENERGY = -118.687617 GNORM = 26.997 GRDMAX = 8.7492 GRDAVR = 2.0787 DELTAE = -0.532676 DELTAX = 0.004287 CYCLE = 8 TIME = 0.091 ENERGY = -119.031178 GNORM = 17.639 GRDMAX = 6.6073 GRDAVR = 1.3612 DELTAE = -0.343562 DELTAX = 0.004369 CYCLE = 9 TIME = 0.091 ENERGY = -119.173026 GNORM = 14.319 GRDMAX = 4.4044 GRDAVR = 1.1240 DELTAE = -0.141847 DELTAX = 0.002707 CYCLE = 10 TIME = 0.080 ENERGY = -119.254625 GNORM = 11.138 GRDMAX = 3.3945 GRDAVR = 0.8727 DELTAE = -0.081600 DELTAX = 0.001829 CYCLE = 11 TIME = 0.081 ENERGY = -119.312830 GNORM = 9.431 GRDMAX = 3.3030 GRDAVR = 0.7347 DELTAE = -0.058205 DELTAX = 0.001557 CYCLE = 12 TIME = 0.068 ENERGY = -119.355444 GNORM = 7.942 GRDMAX = 2.8923 GRDAVR = 0.5831 DELTAE = -0.042614 DELTAX = 0.001293 CYCLE = 13 TIME = 0.068 ENERGY = -119.385108 GNORM = 7.626 GRDMAX = 2.4883 GRDAVR = 0.5619 DELTAE = -0.029664 DELTAX = 0.001166 CYCLE = 14 TIME = 0.079 ENERGY = -119.421713 GNORM = 6.774 GRDMAX = 2.3445 GRDAVR = 0.4815 DELTAE = -0.036605 DELTAX = 0.001748 CYCLE = 15 TIME = 0.071 ENERGY = -119.444491 GNORM = 5.972 GRDMAX = 2.3569 GRDAVR = 0.4055 DELTAE = -0.022778 DELTAX = 0.001257 CYCLE = 16 TIME = 0.068 ENERGY = -119.465383 GNORM = 4.918 GRDMAX = 1.7530 GRDAVR = 0.3619 DELTAE = -0.020892 DELTAX = 0.001069 CYCLE = 17 TIME = 0.068 ENERGY = -119.489796 GNORM = 4.347 GRDMAX = 1.4492 GRDAVR = 0.3272 DELTAE = -0.024413 DELTAX = 0.001421 CYCLE = 18 TIME = 0.069 ENERGY = -119.505406 GNORM = 4.345 GRDMAX = 1.7134 GRDAVR = 0.3223 DELTAE = -0.015610 DELTAX = 0.001008 CYCLE = 19 TIME = 0.080 ENERGY = -119.523579 GNORM = 4.687 GRDMAX = 2.3135 GRDAVR = 0.3288 DELTAE = -0.018173 DELTAX = 0.001511 CYCLE = 20 TIME = 0.079 ENERGY = -119.537770 GNORM = 4.698 GRDMAX = 2.2502 GRDAVR = 0.3164 DELTAE = -0.014191 DELTAX = 0.001503 CYCLE = 21 TIME = 0.068 ENERGY = -119.549193 GNORM = 3.672 GRDMAX = 1.7095 GRDAVR = 0.2671 DELTAE = -0.011423 DELTAX = 0.000776 CYCLE = 22 TIME = 0.069 ENERGY = -119.566051 GNORM = 3.127 GRDMAX = 1.2600 GRDAVR = 0.2424 DELTAE = -0.016858 DELTAX = 0.000567 CYCLE = 23 TIME = 0.068 ENERGY = -119.575121 GNORM = 3.242 GRDMAX = 1.1007 GRDAVR = 0.2554 DELTAE = -0.009070 DELTAX = 0.000850 CYCLE = 24 TIME = 0.069 ENERGY = -119.586642 GNORM = 3.104 GRDMAX = 1.0937 GRDAVR = 0.2383 DELTAE = -0.011521 DELTAX = 0.001216 CYCLE = 25 TIME = 0.069 ENERGY = -119.597350 GNORM = 3.027 GRDMAX = 0.9609 GRDAVR = 0.2332 DELTAE = -0.010707 DELTAX = 0.001261 CYCLE = 26 TIME = 0.068 ENERGY = -119.609262 GNORM = 2.832 GRDMAX = 0.8390 GRDAVR = 0.2260 DELTAE = -0.011912 DELTAX = 0.001555 CYCLE = 27 TIME = 0.068 ENERGY = -119.618788 GNORM = 2.661 GRDMAX = 0.9011 GRDAVR = 0.2008 DELTAE = -0.009526 DELTAX = 0.001276 CYCLE = 28 TIME = 0.079 ENERGY = -119.630702 GNORM = 2.722 GRDMAX = 1.1934 GRDAVR = 0.2016 DELTAE = -0.011914 DELTAX = 0.001914 CYCLE = 29 TIME = 0.081 ENERGY = -119.642196 GNORM = 3.101 GRDMAX = 1.6171 GRDAVR = 0.2158 DELTAE = -0.011494 DELTAX = 0.002871 CYCLE = 30 TIME = 0.057 ENERGY = -119.645973 GNORM = 2.817 GRDMAX = 1.4685 GRDAVR = 0.1935 DELTAE = -0.003777 DELTAX = 0.000460 CYCLE = 31 TIME = 0.057 ENERGY = -119.653759 GNORM = 1.728 GRDMAX = 0.6057 GRDAVR = 0.1316 DELTAE = -0.007786 DELTAX = 0.001554 CYCLE = 32 TIME = 0.068 ENERGY = -119.655678 GNORM = 1.851 GRDMAX = 0.7815 GRDAVR = 0.1318 DELTAE = -0.001919 DELTAX = 0.000244 ENERGY TEST PASSED CYCLE = 33 TIME = 0.058 ENERGY = -119.657541 GNORM = 1.675 GRDMAX = 0.5262 GRDAVR = 0.1298 DELTAE = -0.001863 DELTAX = 0.000279 ENERGY TEST PASSED CYCLE = 34 TIME = 0.058 ENERGY = -119.657984 GNORM = 1.130 GRDMAX = 0.4436 GRDAVR = 0.0836 DELTAE = -0.000443 DELTAX = 0.000790 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 35 TIME = 0.285 ENERGY = -119.654178 GNORM = 1.517 GRDMAX = 0.6944 GRDAVR = 0.1090 DELTAE = 0.003807 DELTAX = 0.000049 COORDINATE TEST PASSED CYCLE = 36 TIME = 0.057 ENERGY = -119.654557 GNORM = 1.581 GRDMAX = 0.6945 GRDAVR = 0.1163 DELTAE = -0.000380 DELTAX = 0.000117 ENERGY TEST PASSED RESETTING SEARCH DIRECTION CYCLE = 37 TIME = 0.195 ENERGY = -119.654893 GNORM = 2.225 GRDMAX = 1.0280 GRDAVR = 0.1711 DELTAE = -0.000336 DELTAX = 0.000118 ENERGY TEST PASSED CYCLE = 38 TIME = 0.095 ENERGY = -119.655098 GNORM = 2.178 GRDMAX = 0.8738 GRDAVR = 0.1738 DELTAE = -0.000205 DELTAX = 0.000126 ENERGY TEST PASSED CYCLE = 39 TIME = 0.093 ENERGY = -119.655248 GNORM = 2.267 GRDMAX = 0.7787 GRDAVR = 0.1847 DELTAE = -0.000151 DELTAX = 0.000104 ENERGY TEST PASSED CYCLE = 40 TIME = 0.116 ENERGY = -119.655527 GNORM = 2.640 GRDMAX = 0.8033 GRDAVR = 0.2114 DELTAE = -0.000279 DELTAX = 0.000190 ENERGY TEST PASSED CYCLE = 41 TIME = 0.117 ENERGY = -119.655593 GNORM = 2.795 GRDMAX = 0.8983 GRDAVR = 0.2153 DELTAE = -0.000065 DELTAX = 0.000109 ENERGY TEST PASSED CYCLE = 42 TIME = 0.141 ENERGY = -119.655705 GNORM = 3.007 GRDMAX = 1.0192 GRDAVR = 0.2352 DELTAE = -0.000113 DELTAX = 0.000149 ENERGY TEST PASSED CYCLE = 43 TIME = 0.160 ENERGY = -119.655882 GNORM = 3.072 GRDMAX = 1.0918 GRDAVR = 0.2507 DELTAE = -0.000177 DELTAX = 0.000128 ENERGY TEST PASSED CYCLE = 44 TIME = 0.163 ENERGY = -119.656088 GNORM = 3.126 GRDMAX = 1.1323 GRDAVR = 0.2545 DELTAE = -0.000206 DELTAX = 0.000085 ENERGY TEST PASSED COORDINATE TEST PASSED CYCLE = 45 TIME = 0.187 ENERGY = -119.656102 GNORM = 3.218 GRDMAX = 1.1149 GRDAVR = 0.2594 DELTAE = -0.000015 DELTAX = 0.000119 ENERGY TEST PASSED CYCLE = 46 TIME = 0.184 ENERGY = -119.656170 GNORM = 3.323 GRDMAX = 1.0958 GRDAVR = 0.2681 DELTAE = -0.000068 DELTAX = 0.000159 ENERGY TEST PASSED CYCLE = 47 TIME = 0.207 ENERGY = -119.656269 GNORM = 3.498 GRDMAX = 1.0183 GRDAVR = 0.2732 DELTAE = -0.000099 DELTAX = 0.000142 ENERGY TEST PASSED CYCLE = 48 TIME = 0.243 ENERGY = -119.638897 GNORM = 9.734 GRDMAX = 5.1776 GRDAVR = 0.6029 DELTAE = 0.017372 DELTAX = 0.001432 CYCLE = 49 TIME = 0.185 ENERGY = -119.640018 GNORM = 9.092 GRDMAX = 4.5687 GRDAVR = 0.5888 DELTAE = -0.001121 DELTAX = 0.000211 ENERGY TEST PASSED CYCLE = 50 TIME = 0.183 ENERGY = -119.640542 GNORM = 8.780 GRDMAX = 4.2224 GRDAVR = 0.5864 DELTAE = -0.000524 DELTAX = 0.000363 ENERGY TEST PASSED CYCLE = 51 TIME = 0.186 ENERGY = -119.641461 GNORM = 8.791 GRDMAX = 4.4315 GRDAVR = 0.5790 DELTAE = -0.000918 DELTAX = 0.000412 ENERGY TEST PASSED CYCLE = 52 TIME = 0.206 ENERGY = -119.643599 GNORM = 7.933 GRDMAX = 3.3355 GRDAVR = 0.5816 DELTAE = -0.002139 DELTAX = 0.000484 CYCLE = 53 TIME = 0.207 ENERGY = -119.649539 GNORM = 7.517 GRDMAX = 2.6842 GRDAVR = 0.5467 DELTAE = -0.005939 DELTAX = 0.000810 CYCLE = 54 TIME = 0.242 ENERGY = -119.652376 GNORM = 7.190 GRDMAX = 2.4492 GRDAVR = 0.5272 DELTAE = -0.002838 DELTAX = 0.000659 CYCLE = 55 TIME = 0.208 ENERGY = -119.656809 GNORM = 6.478 GRDMAX = 2.0684 GRDAVR = 0.4927 DELTAE = -0.004432 DELTAX = 0.000847 CYCLE = 56 TIME = 0.206 ENERGY = -119.658404 GNORM = 6.223 GRDMAX = 2.1870 GRDAVR = 0.4631 DELTAE = -0.001595 DELTAX = 0.000549 ENERGY TEST PASSED CYCLE = 57 TIME = 0.231 ENERGY = -119.659062 GNORM = 6.073 GRDMAX = 2.0438 GRDAVR = 0.4555 DELTAE = -0.000658 DELTAX = 0.000484 ENERGY TEST PASSED CYCLE = 58 TIME = 0.160 ENERGY = -119.667782 GNORM = 4.899 GRDMAX = 1.8576 GRDAVR = 0.3802 DELTAE = -0.008720 DELTAX = 0.001185 CYCLE = 59 TIME = 0.183 ENERGY = -119.668653 GNORM = 4.712 GRDMAX = 1.7924 GRDAVR = 0.3786 DELTAE = -0.000871 DELTAX = 0.000373 ENERGY TEST PASSED CYCLE = 60 TIME = 0.140 ENERGY = -119.669257 GNORM = 4.326 GRDMAX = 1.7289 GRDAVR = 0.3439 DELTAE = -0.000604 DELTAX = 0.000308 ENERGY TEST PASSED CYCLE = 61 TIME = 0.163 ENERGY = -119.671522 GNORM = 4.175 GRDMAX = 1.4162 GRDAVR = 0.3474 DELTAE = -0.002265 DELTAX = 0.000441 CYCLE = 62 TIME = 0.185 ENERGY = -119.676481 GNORM = 3.730 GRDMAX = 1.4418 GRDAVR = 0.2846 DELTAE = -0.004959 DELTAX = 0.000851 CYCLE = 63 TIME = 0.126 ENERGY = -119.677255 GNORM = 3.907 GRDMAX = 1.5095 GRDAVR = 0.2884 DELTAE = -0.000774 DELTAX = 0.000489 ENERGY TEST PASSED CYCLE = 64 TIME = 0.162 ENERGY = -119.680548 GNORM = 4.125 GRDMAX = 1.5080 GRDAVR = 0.3099 DELTAE = -0.003293 DELTAX = 0.000823 CYCLE = 65 TIME = 0.071 ENERGY = -119.684414 GNORM = 3.720 GRDMAX = 1.2060 GRDAVR = 0.2753 DELTAE = -0.003867 DELTAX = 0.000706 CYCLE = 66 TIME = 0.058 ENERGY = -119.687429 GNORM = 2.949 GRDMAX = 0.8351 GRDAVR = 0.2374 DELTAE = -0.003014 DELTAX = 0.000419 CYCLE = 67 TIME = 0.057 ENERGY = -119.691342 GNORM = 2.388 GRDMAX = 0.7451 GRDAVR = 0.1806 DELTAE = -0.003913 DELTAX = 0.000538 CYCLE = 68 TIME = 0.068 ENERGY = -119.695817 GNORM = 2.413 GRDMAX = 0.7402 GRDAVR = 0.1841 DELTAE = -0.004475 DELTAX = 0.000694 CYCLE = 69 TIME = 0.069 ENERGY = -119.701096 GNORM = 2.769 GRDMAX = 0.9378 GRDAVR = 0.2103 DELTAE = -0.005279 DELTAX = 0.001040 CYCLE = 70 TIME = 0.067 ENERGY = -119.706648 GNORM = 2.350 GRDMAX = 0.7356 GRDAVR = 0.1879 DELTAE = -0.005552 DELTAX = 0.000479 CYCLE = 71 TIME = 0.056 ENERGY = -119.709955 GNORM = 2.056 GRDMAX = 0.6114 GRDAVR = 0.1658 DELTAE = -0.003307 DELTAX = 0.000321 CYCLE = 72 TIME = 0.056 ENERGY = -119.709998 GNORM = 2.749 GRDMAX = 1.0453 GRDAVR = 0.2019 DELTAE = -0.000043 DELTAX = 0.000334 ENERGY TEST PASSED CYCLE = 73 TIME = 0.058 ENERGY = -119.711764 GNORM = 1.700 GRDMAX = 0.4826 GRDAVR = 0.1368 DELTAE = -0.001766 DELTAX = 0.000331 ENERGY TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 74 TIME = 0.072 ENERGY = -119.714437 GNORM = 2.287 GRDMAX = 0.8857 GRDAVR = 0.1633 DELTAE = -0.002673 DELTAX = 0.000331 CYCLE = 75 TIME = 0.057 ENERGY = -119.715391 GNORM = 2.125 GRDMAX = 0.7367 GRDAVR = 0.1560 DELTAE = -0.000955 DELTAX = 0.000115 ENERGY TEST PASSED CYCLE = 76 TIME = 0.057 ENERGY = -119.716380 GNORM = 2.171 GRDMAX = 0.7018 GRDAVR = 0.1626 DELTAE = -0.000988 DELTAX = 0.000172 ENERGY TEST PASSED CYCLE = 77 TIME = 0.058 ENERGY = -119.718041 GNORM = 1.799 GRDMAX = 0.7063 GRDAVR = 0.1322 DELTAE = -0.001662 DELTAX = 0.000259 ENERGY TEST PASSED CYCLE = 78 TIME = 0.057 ENERGY = -119.719462 GNORM = 2.107 GRDMAX = 0.7948 GRDAVR = 0.1505 DELTAE = -0.001421 DELTAX = 0.000388 ENERGY TEST PASSED CYCLE = 79 TIME = 0.057 ENERGY = -119.720706 GNORM = 2.639 GRDMAX = 1.1147 GRDAVR = 0.1912 DELTAE = -0.001244 DELTAX = 0.000458 ENERGY TEST PASSED CYCLE = 80 TIME = 0.056 ENERGY = -119.721407 GNORM = 2.556 GRDMAX = 1.0086 GRDAVR = 0.1826 DELTAE = -0.000701 DELTAX = 0.000193 ENERGY TEST PASSED CYCLE = 81 TIME = 0.058 ENERGY = -119.722087 GNORM = 2.778 GRDMAX = 1.0133 GRDAVR = 0.1922 DELTAE = -0.000680 DELTAX = 0.000289 ENERGY TEST PASSED CYCLE = 82 TIME = 0.058 ENERGY = -119.722958 GNORM = 2.972 GRDMAX = 1.1084 GRDAVR = 0.2079 DELTAE = -0.000871 DELTAX = 0.000365 ENERGY TEST PASSED CYCLE = 83 TIME = 0.056 ENERGY = -119.724352 GNORM = 2.938 GRDMAX = 1.1843 GRDAVR = 0.2081 DELTAE = -0.001394 DELTAX = 0.000498 ENERGY TEST PASSED CYCLE = 84 TIME = 0.058 ENERGY = -119.725597 GNORM = 2.745 GRDMAX = 1.1747 GRDAVR = 0.1928 DELTAE = -0.001245 DELTAX = 0.000436 ENERGY TEST PASSED CYCLE = 85 TIME = 0.060 ENERGY = -119.727182 GNORM = 2.775 GRDMAX = 1.3673 GRDAVR = 0.1924 DELTAE = -0.001585 DELTAX = 0.000654 ENERGY TEST PASSED CYCLE = 86 TIME = 0.058 ENERGY = -119.728535 GNORM = 2.566 GRDMAX = 1.2252 GRDAVR = 0.1799 DELTAE = -0.001353 DELTAX = 0.000463 ENERGY TEST PASSED CYCLE = 87 TIME = 0.057 ENERGY = -119.730325 GNORM = 2.461 GRDMAX = 1.2580 GRDAVR = 0.1714 DELTAE = -0.001790 DELTAX = 0.000694 ENERGY TEST PASSED CYCLE = 88 TIME = 0.058 ENERGY = -119.732525 GNORM = 2.331 GRDMAX = 1.1990 GRDAVR = 0.1610 DELTAE = -0.002200 DELTAX = 0.000663 CYCLE = 89 TIME = 0.057 ENERGY = -119.735608 GNORM = 1.589 GRDMAX = 0.5898 GRDAVR = 0.1145 DELTAE = -0.003083 DELTAX = 0.001374 CYCLE = 90 TIME = 0.068 ENERGY = -119.742570 GNORM = 1.516 GRDMAX = 0.4230 GRDAVR = 0.1163 DELTAE = -0.006962 DELTAX = 0.000128 GRADIENT COMPONENT TEST PASSED CYCLE = 91 TIME = 0.072 ENERGY = -119.743962 GNORM = 1.834 GRDMAX = 0.8517 GRDAVR = 0.1230 DELTAE = -0.001392 DELTAX = 0.000347 ENERGY TEST PASSED CYCLE = 92 TIME = 0.057 ENERGY = -119.745074 GNORM = 1.544 GRDMAX = 0.6331 GRDAVR = 0.1157 DELTAE = -0.001112 DELTAX = 0.000268 ENERGY TEST PASSED CYCLE = 93 TIME = 0.057 ENERGY = -119.746323 GNORM = 1.827 GRDMAX = 0.6731 GRDAVR = 0.1355 DELTAE = -0.001250 DELTAX = 0.000403 ENERGY TEST PASSED CYCLE = 94 TIME = 0.057 ENERGY = -119.747788 GNORM = 1.844 GRDMAX = 0.6143 GRDAVR = 0.1359 DELTAE = -0.001465 DELTAX = 0.000778 ENERGY TEST PASSED CYCLE = 95 TIME = 0.058 ENERGY = -119.751178 GNORM = 1.503 GRDMAX = 0.5054 GRDAVR = 0.1102 DELTAE = -0.003391 DELTAX = 0.000265 CYCLE = 96 TIME = 0.057 ENERGY = -119.753081 GNORM = 1.174 GRDMAX = 0.4752 GRDAVR = 0.0860 DELTAE = -0.001902 DELTAX = 0.000398 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 97 TIME = 0.072 ENERGY = -119.754667 GNORM = 0.945 GRDMAX = 0.3693 GRDAVR = 0.0716 DELTAE = -0.001586 DELTAX = 0.000398 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 98 TIME = 0.073 ENERGY = -119.755335 GNORM = 1.718 GRDMAX = 0.7114 GRDAVR = 0.1336 DELTAE = -0.000668 DELTAX = 0.000398 ENERGY TEST PASSED RESETTING SEARCH DIRECTION CYCLE = 99 TIME = 0.196 ENERGY = -119.755366 GNORM = 1.905 GRDMAX = 0.8678 GRDAVR = 0.1481 DELTAE = -0.000031 DELTAX = 0.000029 ENERGY TEST PASSED COORDINATE TEST PASSED WRITING RESTART FILE CYCLE = 100 TIME = 0.110 ENERGY = -119.755405 GNORM = 1.906 GRDMAX = 0.8444 GRDAVR = 0.1499 DELTAE = -0.000039 DELTAX = 0.000026 ENERGY TEST PASSED COORDINATE TEST PASSED CYCLE = 101 TIME = 0.151 ENERGY = -119.755330 GNORM = 2.277 GRDMAX = 0.9677 GRDAVR = 0.1730 DELTAE = 0.000074 DELTAX = 0.000072 COORDINATE TEST PASSED RESETTING SEARCH DIRECTION CYCLE = 102 TIME = 0.217 ENERGY = -119.755358 GNORM = 2.477 GRDMAX = 1.0219 GRDAVR = 0.1908 DELTAE = -0.000028 DELTAX = 0.000080 ENERGY TEST PASSED COORDINATE TEST PASSED CYCLE = 103 TIME = 0.191 ENERGY = -119.754799 GNORM = 3.205 GRDMAX = 1.2876 GRDAVR = 0.2443 DELTAE = 0.000559 DELTAX = 0.000242 RESETTING SEARCH DIRECTION CYCLE = 104 TIME = 0.275 ENERGY = -119.747481 GNORM = 6.663 GRDMAX = 3.8667 GRDAVR = 0.4679 DELTAE = 0.007318 DELTAX = 0.000544 RESETTING SEARCH DIRECTION CYCLE = 105 TIME = 0.204 ENERGY = -119.747550 GNORM = 6.449 GRDMAX = 3.5865 GRDAVR = 0.4763 DELTAE = -0.000069 DELTAX = 0.000141 ENERGY TEST PASSED CYCLE = 106 TIME = 0.165 ENERGY = -119.749732 GNORM = 5.601 GRDMAX = 3.0949 GRDAVR = 0.4034 DELTAE = -0.002181 DELTAX = 0.000373 CYCLE = 107 TIME = 0.163 ENERGY = -119.754920 GNORM = 3.320 GRDMAX = 1.8589 GRDAVR = 0.2045 DELTAE = -0.005188 DELTAX = 0.000342 CYCLE = 108 TIME = 0.116 ENERGY = -119.756857 GNORM = 1.696 GRDMAX = 0.7676 GRDAVR = 0.1281 DELTAE = -0.001937 DELTAX = 0.000170 ENERGY TEST PASSED CYCLE = 109 TIME = 0.057 ENERGY = -119.757505 GNORM = 1.212 GRDMAX = 0.3150 GRDAVR = 0.0978 DELTAE = -0.000648 DELTAX = 0.000230 ENERGY TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 110 TIME = 0.072 ENERGY = -119.758001 GNORM = 1.145 GRDMAX = 0.3900 GRDAVR = 0.0887 DELTAE = -0.000497 DELTAX = 0.000230 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 111 TIME = 0.072 ENERGY = -119.758811 GNORM = 1.315 GRDMAX = 0.7101 GRDAVR = 0.0928 DELTAE = -0.000810 DELTAX = 0.000230 ENERGY TEST PASSED CYCLE = 112 TIME = 0.058 ENERGY = -119.759367 GNORM = 1.187 GRDMAX = 0.6859 GRDAVR = 0.0840 DELTAE = -0.000555 DELTAX = 0.000102 ENERGY TEST PASSED CYCLE = 113 TIME = 0.057 ENERGY = -119.760083 GNORM = 1.206 GRDMAX = 0.6313 GRDAVR = 0.0887 DELTAE = -0.000716 DELTAX = 0.000154 ENERGY TEST PASSED CYCLE = 114 TIME = 0.057 ENERGY = -119.761214 GNORM = 1.086 GRDMAX = 0.3862 GRDAVR = 0.0845 DELTAE = -0.001131 DELTAX = 0.000230 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 115 TIME = 0.072 ENERGY = -119.762418 GNORM = 1.109 GRDMAX = 0.3744 GRDAVR = 0.0870 DELTAE = -0.001204 DELTAX = 0.000301 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 116 TIME = 0.072 ENERGY = -119.763693 GNORM = 1.006 GRDMAX = 0.3129 GRDAVR = 0.0810 DELTAE = -0.001276 DELTAX = 0.000326 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 117 TIME = 0.072 ENERGY = -119.764979 GNORM = 1.029 GRDMAX = 0.3084 GRDAVR = 0.0830 DELTAE = -0.001286 DELTAX = 0.000332 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 118 TIME = 0.073 ENERGY = -119.766211 GNORM = 1.057 GRDMAX = 0.3005 GRDAVR = 0.0864 DELTAE = -0.001232 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 119 TIME = 0.071 ENERGY = -119.767501 GNORM = 1.084 GRDMAX = 0.3631 GRDAVR = 0.0878 DELTAE = -0.001290 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 120 TIME = 0.071 ENERGY = -119.768759 GNORM = 1.097 GRDMAX = 0.3728 GRDAVR = 0.0886 DELTAE = -0.001258 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 121 TIME = 0.073 ENERGY = -119.770014 GNORM = 1.115 GRDMAX = 0.3775 GRDAVR = 0.0894 DELTAE = -0.001255 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 122 TIME = 0.072 ENERGY = -119.771262 GNORM = 1.123 GRDMAX = 0.3751 GRDAVR = 0.0900 DELTAE = -0.001248 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 123 TIME = 0.073 ENERGY = -119.772503 GNORM = 1.133 GRDMAX = 0.3664 GRDAVR = 0.0911 DELTAE = -0.001241 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 124 TIME = 0.072 ENERGY = -119.773738 GNORM = 1.140 GRDMAX = 0.3561 GRDAVR = 0.0921 DELTAE = -0.001235 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 125 TIME = 0.071 ENERGY = -119.774967 GNORM = 1.146 GRDMAX = 0.3693 GRDAVR = 0.0927 DELTAE = -0.001228 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 126 TIME = 0.074 ENERGY = -119.776191 GNORM = 1.151 GRDMAX = 0.3813 GRDAVR = 0.0930 DELTAE = -0.001224 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 127 TIME = 0.072 ENERGY = -119.777408 GNORM = 1.155 GRDMAX = 0.3923 GRDAVR = 0.0932 DELTAE = -0.001217 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 128 TIME = 0.072 ENERGY = -119.778620 GNORM = 1.159 GRDMAX = 0.4005 GRDAVR = 0.0933 DELTAE = -0.001212 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 129 TIME = 0.072 ENERGY = -119.779827 GNORM = 1.162 GRDMAX = 0.4074 GRDAVR = 0.0937 DELTAE = -0.001207 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 130 TIME = 0.072 ENERGY = -119.781028 GNORM = 1.166 GRDMAX = 0.4142 GRDAVR = 0.0942 DELTAE = -0.001201 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 131 TIME = 0.074 ENERGY = -119.782224 GNORM = 1.167 GRDMAX = 0.4172 GRDAVR = 0.0947 DELTAE = -0.001196 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 132 TIME = 0.072 ENERGY = -119.783414 GNORM = 1.169 GRDMAX = 0.4216 GRDAVR = 0.0952 DELTAE = -0.001190 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 133 TIME = 0.072 ENERGY = -119.784599 GNORM = 1.170 GRDMAX = 0.4230 GRDAVR = 0.0953 DELTAE = -0.001184 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 134 TIME = 0.072 ENERGY = -119.785777 GNORM = 1.171 GRDMAX = 0.4259 GRDAVR = 0.0955 DELTAE = -0.001179 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 135 TIME = 0.073 ENERGY = -119.786950 GNORM = 1.170 GRDMAX = 0.4258 GRDAVR = 0.0955 DELTAE = -0.001173 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 136 TIME = 0.072 ENERGY = -119.788117 GNORM = 1.170 GRDMAX = 0.4260 GRDAVR = 0.0955 DELTAE = -0.001167 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 137 TIME = 0.073 ENERGY = -119.789278 GNORM = 1.168 GRDMAX = 0.4263 GRDAVR = 0.0953 DELTAE = -0.001161 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 138 TIME = 0.074 ENERGY = -119.790433 GNORM = 1.166 GRDMAX = 0.4233 GRDAVR = 0.0950 DELTAE = -0.001155 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 139 TIME = 0.073 ENERGY = -119.791582 GNORM = 1.164 GRDMAX = 0.4241 GRDAVR = 0.0946 DELTAE = -0.001149 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 140 TIME = 0.073 ENERGY = -119.792724 GNORM = 1.161 GRDMAX = 0.4188 GRDAVR = 0.0943 DELTAE = -0.001142 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 141 TIME = 0.072 ENERGY = -119.793860 GNORM = 1.158 GRDMAX = 0.4195 GRDAVR = 0.0939 DELTAE = -0.001136 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 142 TIME = 0.074 ENERGY = -119.794988 GNORM = 1.153 GRDMAX = 0.4132 GRDAVR = 0.0935 DELTAE = -0.001129 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 143 TIME = 0.076 ENERGY = -119.796111 GNORM = 1.149 GRDMAX = 0.4126 GRDAVR = 0.0931 DELTAE = -0.001123 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 144 TIME = 0.072 ENERGY = -119.797227 GNORM = 1.143 GRDMAX = 0.4068 GRDAVR = 0.0926 DELTAE = -0.001115 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 145 TIME = 0.073 ENERGY = -119.798336 GNORM = 1.138 GRDMAX = 0.4037 GRDAVR = 0.0920 DELTAE = -0.001109 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 146 TIME = 0.072 ENERGY = -119.799437 GNORM = 1.132 GRDMAX = 0.3988 GRDAVR = 0.0915 DELTAE = -0.001101 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 147 TIME = 0.072 ENERGY = -119.800532 GNORM = 1.125 GRDMAX = 0.3949 GRDAVR = 0.0908 DELTAE = -0.001095 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 148 TIME = 0.073 ENERGY = -119.801619 GNORM = 1.118 GRDMAX = 0.3889 GRDAVR = 0.0900 DELTAE = -0.001087 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 149 TIME = 0.072 ENERGY = -119.802700 GNORM = 1.111 GRDMAX = 0.3845 GRDAVR = 0.0893 DELTAE = -0.001081 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 150 TIME = 0.072 ENERGY = -119.803773 GNORM = 1.103 GRDMAX = 0.3786 GRDAVR = 0.0884 DELTAE = -0.001072 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 151 TIME = 0.073 ENERGY = -119.804839 GNORM = 1.095 GRDMAX = 0.3729 GRDAVR = 0.0876 DELTAE = -0.001066 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 152 TIME = 0.073 ENERGY = -119.805896 GNORM = 1.087 GRDMAX = 0.3675 GRDAVR = 0.0867 DELTAE = -0.001057 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 153 TIME = 0.073 ENERGY = -119.806947 GNORM = 1.078 GRDMAX = 0.3601 GRDAVR = 0.0858 DELTAE = -0.001051 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 154 TIME = 0.073 ENERGY = -119.807990 GNORM = 1.069 GRDMAX = 0.3554 GRDAVR = 0.0849 DELTAE = -0.001043 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 155 TIME = 0.073 ENERGY = -119.809025 GNORM = 1.060 GRDMAX = 0.3478 GRDAVR = 0.0840 DELTAE = -0.001036 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 156 TIME = 0.072 ENERGY = -119.810053 GNORM = 1.050 GRDMAX = 0.3421 GRDAVR = 0.0831 DELTAE = -0.001027 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 157 TIME = 0.073 ENERGY = -119.811073 GNORM = 1.040 GRDMAX = 0.3348 GRDAVR = 0.0822 DELTAE = -0.001020 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 158 TIME = 0.072 ENERGY = -119.812085 GNORM = 1.031 GRDMAX = 0.3286 GRDAVR = 0.0813 DELTAE = -0.001012 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 159 TIME = 0.073 ENERGY = -119.813089 GNORM = 1.020 GRDMAX = 0.3211 GRDAVR = 0.0804 DELTAE = -0.001004 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 160 TIME = 0.073 ENERGY = -119.814086 GNORM = 1.010 GRDMAX = 0.3147 GRDAVR = 0.0795 DELTAE = -0.000997 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 161 TIME = 0.072 ENERGY = -119.815075 GNORM = 1.000 GRDMAX = 0.3090 GRDAVR = 0.0785 DELTAE = -0.000989 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 162 TIME = 0.072 ENERGY = -119.816056 GNORM = 0.990 GRDMAX = 0.3060 GRDAVR = 0.0775 DELTAE = -0.000981 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 163 TIME = 0.072 ENERGY = -119.817029 GNORM = 0.979 GRDMAX = 0.2991 GRDAVR = 0.0764 DELTAE = -0.000974 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 164 TIME = 0.072 ENERGY = -119.817995 GNORM = 0.969 GRDMAX = 0.2957 GRDAVR = 0.0755 DELTAE = -0.000966 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 165 TIME = 0.075 ENERGY = -119.818953 GNORM = 0.958 GRDMAX = 0.2897 GRDAVR = 0.0745 DELTAE = -0.000958 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 166 TIME = 0.072 ENERGY = -119.819903 GNORM = 0.947 GRDMAX = 0.2853 GRDAVR = 0.0737 DELTAE = -0.000950 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 167 TIME = 0.072 ENERGY = -119.820846 GNORM = 0.937 GRDMAX = 0.2786 GRDAVR = 0.0727 DELTAE = -0.000943 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 168 TIME = 0.074 ENERGY = -119.821781 GNORM = 0.926 GRDMAX = 0.2778 GRDAVR = 0.0718 DELTAE = -0.000935 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 169 TIME = 0.072 ENERGY = -119.822709 GNORM = 0.916 GRDMAX = 0.2797 GRDAVR = 0.0708 DELTAE = -0.000928 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 170 TIME = 0.073 ENERGY = -119.823629 GNORM = 0.905 GRDMAX = 0.2787 GRDAVR = 0.0698 DELTAE = -0.000920 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 171 TIME = 0.072 ENERGY = -119.824542 GNORM = 0.894 GRDMAX = 0.2793 GRDAVR = 0.0688 DELTAE = -0.000913 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 172 TIME = 0.073 ENERGY = -119.825447 GNORM = 0.885 GRDMAX = 0.2801 GRDAVR = 0.0679 DELTAE = -0.000905 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 173 TIME = 0.073 ENERGY = -119.826346 GNORM = 0.874 GRDMAX = 0.2797 GRDAVR = 0.0670 DELTAE = -0.000898 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 174 TIME = 0.072 ENERGY = -119.827237 GNORM = 0.864 GRDMAX = 0.2802 GRDAVR = 0.0660 DELTAE = -0.000891 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 175 TIME = 0.072 ENERGY = -119.828121 GNORM = 0.854 GRDMAX = 0.2800 GRDAVR = 0.0651 DELTAE = -0.000884 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 176 TIME = 0.072 ENERGY = -119.828999 GNORM = 0.844 GRDMAX = 0.2806 GRDAVR = 0.0642 DELTAE = -0.000878 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 177 TIME = 0.072 ENERGY = -119.829870 GNORM = 0.834 GRDMAX = 0.2801 GRDAVR = 0.0632 DELTAE = -0.000871 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 178 TIME = 0.073 ENERGY = -119.830734 GNORM = 0.825 GRDMAX = 0.2800 GRDAVR = 0.0624 DELTAE = -0.000864 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 179 TIME = 0.073 ENERGY = -119.831591 GNORM = 0.815 GRDMAX = 0.2799 GRDAVR = 0.0616 DELTAE = -0.000857 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 180 TIME = 0.072 ENERGY = -119.832442 GNORM = 0.807 GRDMAX = 0.2798 GRDAVR = 0.0609 DELTAE = -0.000851 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 181 TIME = 0.073 ENERGY = -119.833287 GNORM = 0.797 GRDMAX = 0.2788 GRDAVR = 0.0602 DELTAE = -0.000845 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 182 TIME = 0.073 ENERGY = -119.834126 GNORM = 0.789 GRDMAX = 0.2792 GRDAVR = 0.0596 DELTAE = -0.000838 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 183 TIME = 0.072 ENERGY = -119.834958 GNORM = 0.781 GRDMAX = 0.2778 GRDAVR = 0.0589 DELTAE = -0.000833 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 184 TIME = 0.073 ENERGY = -119.835785 GNORM = 0.773 GRDMAX = 0.2790 GRDAVR = 0.0583 DELTAE = -0.000827 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 185 TIME = 0.097 ENERGY = -119.836605 GNORM = 0.765 GRDMAX = 0.2765 GRDAVR = 0.0577 DELTAE = -0.000821 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 186 TIME = 0.075 ENERGY = -119.837421 GNORM = 0.757 GRDMAX = 0.2777 GRDAVR = 0.0571 DELTAE = -0.000815 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 187 TIME = 0.072 ENERGY = -119.838230 GNORM = 0.750 GRDMAX = 0.2756 GRDAVR = 0.0566 DELTAE = -0.000809 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 188 TIME = 0.072 ENERGY = -119.839034 GNORM = 0.743 GRDMAX = 0.2763 GRDAVR = 0.0560 DELTAE = -0.000804 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 189 TIME = 0.072 ENERGY = -119.839833 GNORM = 0.737 GRDMAX = 0.2744 GRDAVR = 0.0555 DELTAE = -0.000799 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 190 TIME = 0.072 ENERGY = -119.840627 GNORM = 0.729 GRDMAX = 0.2739 GRDAVR = 0.0550 DELTAE = -0.000794 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 191 TIME = 0.073 ENERGY = -119.841416 GNORM = 0.724 GRDMAX = 0.2734 GRDAVR = 0.0545 DELTAE = -0.000789 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 192 TIME = 0.072 ENERGY = -119.842200 GNORM = 0.718 GRDMAX = 0.2723 GRDAVR = 0.0539 DELTAE = -0.000784 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 193 TIME = 0.073 ENERGY = -119.842980 GNORM = 0.713 GRDMAX = 0.2713 GRDAVR = 0.0534 DELTAE = -0.000780 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 194 TIME = 0.071 ENERGY = -119.843755 GNORM = 0.708 GRDMAX = 0.2700 GRDAVR = 0.0528 DELTAE = -0.000775 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 195 TIME = 0.072 ENERGY = -119.844526 GNORM = 0.703 GRDMAX = 0.2697 GRDAVR = 0.0523 DELTAE = -0.000771 DELTAX = 0.000351 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 196 TIME = 0.072 ENERGY = -119.845294 GNORM = 0.699 GRDMAX = 0.2677 GRDAVR = 0.0518 DELTAE = -0.000768 DELTAX = 0.000352 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 197 TIME = 0.072 ENERGY = -119.846064 GNORM = 0.695 GRDMAX = 0.2666 GRDAVR = 0.0513 DELTAE = -0.000769 DELTAX = 0.000353 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 198 TIME = 0.079 ENERGY = -119.846833 GNORM = 0.691 GRDMAX = 0.2653 GRDAVR = 0.0509 DELTAE = -0.000769 DELTAX = 0.000355 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 199 TIME = 0.094 ENERGY = -119.847605 GNORM = 0.688 GRDMAX = 0.2637 GRDAVR = 0.0505 DELTAE = -0.000772 DELTAX = 0.000357 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED WRITING RESTART FILE CYCLE = 200 TIME = 0.104 ENERGY = -119.848378 GNORM = 0.685 GRDMAX = 0.2612 GRDAVR = 0.0502 DELTAE = -0.000773 DELTAX = 0.000359 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 201 TIME = 0.071 ENERGY = -119.849153 GNORM = 0.682 GRDMAX = 0.2605 GRDAVR = 0.0499 DELTAE = -0.000775 DELTAX = 0.000361 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 202 TIME = 0.072 ENERGY = -119.849931 GNORM = 0.678 GRDMAX = 0.2570 GRDAVR = 0.0496 DELTAE = -0.000778 DELTAX = 0.000363 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 203 TIME = 0.072 ENERGY = -119.850711 GNORM = 0.677 GRDMAX = 0.2564 GRDAVR = 0.0493 DELTAE = -0.000780 DELTAX = 0.000365 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 204 TIME = 0.072 ENERGY = -119.851493 GNORM = 0.674 GRDMAX = 0.2529 GRDAVR = 0.0492 DELTAE = -0.000783 DELTAX = 0.000367 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 205 TIME = 0.092 ENERGY = -119.852280 GNORM = 0.673 GRDMAX = 0.2523 GRDAVR = 0.0490 DELTAE = -0.000786 DELTAX = 0.000369 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 206 TIME = 0.078 ENERGY = -119.853070 GNORM = 0.671 GRDMAX = 0.2480 GRDAVR = 0.0489 DELTAE = -0.000790 DELTAX = 0.000371 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 207 TIME = 0.073 ENERGY = -119.853864 GNORM = 0.671 GRDMAX = 0.2478 GRDAVR = 0.0487 DELTAE = -0.000794 DELTAX = 0.000374 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 208 TIME = 0.072 ENERGY = -119.854663 GNORM = 0.670 GRDMAX = 0.2434 GRDAVR = 0.0486 DELTAE = -0.000799 DELTAX = 0.000376 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 209 TIME = 0.074 ENERGY = -119.855467 GNORM = 0.671 GRDMAX = 0.2420 GRDAVR = 0.0484 DELTAE = -0.000804 DELTAX = 0.000379 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 210 TIME = 0.076 ENERGY = -119.856276 GNORM = 0.670 GRDMAX = 0.2384 GRDAVR = 0.0485 DELTAE = -0.000809 DELTAX = 0.000381 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 211 TIME = 0.083 ENERGY = -119.857091 GNORM = 0.671 GRDMAX = 0.2359 GRDAVR = 0.0487 DELTAE = -0.000815 DELTAX = 0.000384 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 212 TIME = 0.087 ENERGY = -119.857909 GNORM = 0.673 GRDMAX = 0.2329 GRDAVR = 0.0489 DELTAE = -0.000818 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 213 TIME = 0.073 ENERGY = -119.858723 GNORM = 0.674 GRDMAX = 0.2316 GRDAVR = 0.0490 DELTAE = -0.000815 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 214 TIME = 0.072 ENERGY = -119.859538 GNORM = 0.677 GRDMAX = 0.2381 GRDAVR = 0.0492 DELTAE = -0.000815 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 215 TIME = 0.072 ENERGY = -119.860350 GNORM = 0.678 GRDMAX = 0.2428 GRDAVR = 0.0492 DELTAE = -0.000812 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 216 TIME = 0.072 ENERGY = -119.861161 GNORM = 0.682 GRDMAX = 0.2501 GRDAVR = 0.0494 DELTAE = -0.000811 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 217 TIME = 0.071 ENERGY = -119.861971 GNORM = 0.685 GRDMAX = 0.2539 GRDAVR = 0.0495 DELTAE = -0.000810 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 218 TIME = 0.074 ENERGY = -119.862780 GNORM = 0.689 GRDMAX = 0.2621 GRDAVR = 0.0496 DELTAE = -0.000808 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 219 TIME = 0.073 ENERGY = -119.863588 GNORM = 0.692 GRDMAX = 0.2656 GRDAVR = 0.0496 DELTAE = -0.000808 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 220 TIME = 0.072 ENERGY = -119.864395 GNORM = 0.696 GRDMAX = 0.2725 GRDAVR = 0.0498 DELTAE = -0.000807 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 221 TIME = 0.073 ENERGY = -119.865202 GNORM = 0.700 GRDMAX = 0.2763 GRDAVR = 0.0499 DELTAE = -0.000807 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 222 TIME = 0.072 ENERGY = -119.866009 GNORM = 0.705 GRDMAX = 0.2827 GRDAVR = 0.0501 DELTAE = -0.000807 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 223 TIME = 0.072 ENERGY = -119.866815 GNORM = 0.709 GRDMAX = 0.2866 GRDAVR = 0.0502 DELTAE = -0.000806 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 224 TIME = 0.072 ENERGY = -119.867622 GNORM = 0.714 GRDMAX = 0.2925 GRDAVR = 0.0505 DELTAE = -0.000807 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 225 TIME = 0.072 ENERGY = -119.868428 GNORM = 0.719 GRDMAX = 0.2963 GRDAVR = 0.0508 DELTAE = -0.000806 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 226 TIME = 0.072 ENERGY = -119.869236 GNORM = 0.723 GRDMAX = 0.3011 GRDAVR = 0.0512 DELTAE = -0.000808 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 227 TIME = 0.072 ENERGY = -119.870043 GNORM = 0.728 GRDMAX = 0.3058 GRDAVR = 0.0516 DELTAE = -0.000807 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 228 TIME = 0.072 ENERGY = -119.870852 GNORM = 0.734 GRDMAX = 0.3098 GRDAVR = 0.0521 DELTAE = -0.000809 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 229 TIME = 0.072 ENERGY = -119.871662 GNORM = 0.739 GRDMAX = 0.3141 GRDAVR = 0.0526 DELTAE = -0.000809 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 230 TIME = 0.072 ENERGY = -119.872473 GNORM = 0.744 GRDMAX = 0.3179 GRDAVR = 0.0531 DELTAE = -0.000812 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 231 TIME = 0.072 ENERGY = -119.873285 GNORM = 0.749 GRDMAX = 0.3217 GRDAVR = 0.0535 DELTAE = -0.000812 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 232 TIME = 0.072 ENERGY = -119.874100 GNORM = 0.754 GRDMAX = 0.3253 GRDAVR = 0.0540 DELTAE = -0.000814 DELTAX = 0.000385 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 233 TIME = 0.073 ENERGY = -119.874915 GNORM = 0.758 GRDMAX = 0.3287 GRDAVR = 0.0544 DELTAE = -0.000816 DELTAX = 0.000386 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 234 TIME = 0.073 ENERGY = -119.875733 GNORM = 0.764 GRDMAX = 0.3320 GRDAVR = 0.0550 DELTAE = -0.000818 DELTAX = 0.000386 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 235 TIME = 0.072 ENERGY = -119.876552 GNORM = 0.769 GRDMAX = 0.3357 GRDAVR = 0.0555 DELTAE = -0.000819 DELTAX = 0.000386 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 236 TIME = 0.072 ENERGY = -119.877374 GNORM = 0.774 GRDMAX = 0.3389 GRDAVR = 0.0560 DELTAE = -0.000822 DELTAX = 0.000386 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 237 TIME = 0.072 ENERGY = -119.878197 GNORM = 0.779 GRDMAX = 0.3415 GRDAVR = 0.0566 DELTAE = -0.000823 DELTAX = 0.000386 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 238 TIME = 0.072 ENERGY = -119.879023 GNORM = 0.784 GRDMAX = 0.3443 GRDAVR = 0.0570 DELTAE = -0.000826 DELTAX = 0.000386 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 239 TIME = 0.073 ENERGY = -119.879852 GNORM = 0.789 GRDMAX = 0.3476 GRDAVR = 0.0575 DELTAE = -0.000828 DELTAX = 0.000387 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 240 TIME = 0.073 ENERGY = -119.880682 GNORM = 0.794 GRDMAX = 0.3494 GRDAVR = 0.0580 DELTAE = -0.000830 DELTAX = 0.000387 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 241 TIME = 0.073 ENERGY = -119.881516 GNORM = 0.798 GRDMAX = 0.3528 GRDAVR = 0.0586 DELTAE = -0.000834 DELTAX = 0.000387 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 242 TIME = 0.071 ENERGY = -119.882350 GNORM = 0.803 GRDMAX = 0.3547 GRDAVR = 0.0590 DELTAE = -0.000834 DELTAX = 0.000387 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 243 TIME = 0.072 ENERGY = -119.883190 GNORM = 0.807 GRDMAX = 0.3574 GRDAVR = 0.0596 DELTAE = -0.000840 DELTAX = 0.000388 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 244 TIME = 0.072 ENERGY = -119.884030 GNORM = 0.812 GRDMAX = 0.3597 GRDAVR = 0.0599 DELTAE = -0.000839 DELTAX = 0.000388 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 245 TIME = 0.072 ENERGY = -119.884875 GNORM = 0.816 GRDMAX = 0.3610 GRDAVR = 0.0606 DELTAE = -0.000846 DELTAX = 0.000388 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 246 TIME = 0.073 ENERGY = -119.885721 GNORM = 0.821 GRDMAX = 0.3638 GRDAVR = 0.0608 DELTAE = -0.000846 DELTAX = 0.000389 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 247 TIME = 0.073 ENERGY = -119.886571 GNORM = 0.824 GRDMAX = 0.3654 GRDAVR = 0.0613 DELTAE = -0.000850 DELTAX = 0.000389 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 248 TIME = 0.073 ENERGY = -119.887424 GNORM = 0.828 GRDMAX = 0.3664 GRDAVR = 0.0616 DELTAE = -0.000853 DELTAX = 0.000389 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 249 TIME = 0.073 ENERGY = -119.888279 GNORM = 0.832 GRDMAX = 0.3686 GRDAVR = 0.0620 DELTAE = -0.000856 DELTAX = 0.000389 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 250 TIME = 0.072 ENERGY = -119.889137 GNORM = 0.836 GRDMAX = 0.3697 GRDAVR = 0.0624 DELTAE = -0.000857 DELTAX = 0.000390 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 251 TIME = 0.072 ENERGY = -119.889999 GNORM = 0.839 GRDMAX = 0.3712 GRDAVR = 0.0628 DELTAE = -0.000863 DELTAX = 0.000390 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 252 TIME = 0.071 ENERGY = -119.890862 GNORM = 0.843 GRDMAX = 0.3722 GRDAVR = 0.0632 DELTAE = -0.000863 DELTAX = 0.000390 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 253 TIME = 0.072 ENERGY = -119.891731 GNORM = 0.846 GRDMAX = 0.3736 GRDAVR = 0.0635 DELTAE = -0.000869 DELTAX = 0.000391 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 254 TIME = 0.072 ENERGY = -119.892601 GNORM = 0.849 GRDMAX = 0.3742 GRDAVR = 0.0639 DELTAE = -0.000870 DELTAX = 0.000391 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 255 TIME = 0.072 ENERGY = -119.893476 GNORM = 0.852 GRDMAX = 0.3754 GRDAVR = 0.0644 DELTAE = -0.000875 DELTAX = 0.000392 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 256 TIME = 0.072 ENERGY = -119.894353 GNORM = 0.855 GRDMAX = 0.3753 GRDAVR = 0.0646 DELTAE = -0.000877 DELTAX = 0.000392 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 257 TIME = 0.072 ENERGY = -119.895233 GNORM = 0.857 GRDMAX = 0.3768 GRDAVR = 0.0651 DELTAE = -0.000880 DELTAX = 0.000392 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 258 TIME = 0.072 ENERGY = -119.896118 GNORM = 0.860 GRDMAX = 0.3764 GRDAVR = 0.0653 DELTAE = -0.000884 DELTAX = 0.000393 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 259 TIME = 0.072 ENERGY = -119.897003 GNORM = 0.862 GRDMAX = 0.3777 GRDAVR = 0.0657 DELTAE = -0.000885 DELTAX = 0.000393 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 260 TIME = 0.072 ENERGY = -119.897895 GNORM = 0.864 GRDMAX = 0.3770 GRDAVR = 0.0659 DELTAE = -0.000892 DELTAX = 0.000394 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 261 TIME = 0.072 ENERGY = -119.898787 GNORM = 0.866 GRDMAX = 0.3778 GRDAVR = 0.0662 DELTAE = -0.000892 DELTAX = 0.000394 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 262 TIME = 0.072 ENERGY = -119.899685 GNORM = 0.868 GRDMAX = 0.3775 GRDAVR = 0.0664 DELTAE = -0.000898 DELTAX = 0.000395 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 263 TIME = 0.073 ENERGY = -119.900584 GNORM = 0.869 GRDMAX = 0.3774 GRDAVR = 0.0666 DELTAE = -0.000899 DELTAX = 0.000395 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 264 TIME = 0.072 ENERGY = -119.901489 GNORM = 0.871 GRDMAX = 0.3775 GRDAVR = 0.0668 DELTAE = -0.000904 DELTAX = 0.000396 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 265 TIME = 0.072 ENERGY = -119.902395 GNORM = 0.871 GRDMAX = 0.3763 GRDAVR = 0.0669 DELTAE = -0.000906 DELTAX = 0.000396 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 266 TIME = 0.072 ENERGY = -119.903305 GNORM = 0.874 GRDMAX = 0.3771 GRDAVR = 0.0671 DELTAE = -0.000910 DELTAX = 0.000397 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 267 TIME = 0.072 ENERGY = -119.904219 GNORM = 0.874 GRDMAX = 0.3754 GRDAVR = 0.0672 DELTAE = -0.000914 DELTAX = 0.000397 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 268 TIME = 0.073 ENERGY = -119.905134 GNORM = 0.875 GRDMAX = 0.3759 GRDAVR = 0.0673 DELTAE = -0.000915 DELTAX = 0.000398 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 269 TIME = 0.072 ENERGY = -119.906056 GNORM = 0.875 GRDMAX = 0.3739 GRDAVR = 0.0674 DELTAE = -0.000922 DELTAX = 0.000398 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 270 TIME = 0.071 ENERGY = -119.906978 GNORM = 0.876 GRDMAX = 0.3743 GRDAVR = 0.0674 DELTAE = -0.000921 DELTAX = 0.000399 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 271 TIME = 0.072 ENERGY = -119.907905 GNORM = 0.876 GRDMAX = 0.3721 GRDAVR = 0.0675 DELTAE = -0.000928 DELTAX = 0.000399 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 272 TIME = 0.073 ENERGY = -119.908833 GNORM = 0.876 GRDMAX = 0.3721 GRDAVR = 0.0675 DELTAE = -0.000928 DELTAX = 0.000400 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 273 TIME = 0.073 ENERGY = -119.909763 GNORM = 0.876 GRDMAX = 0.3700 GRDAVR = 0.0676 DELTAE = -0.000930 DELTAX = 0.000400 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 274 TIME = 0.071 ENERGY = -119.910695 GNORM = 0.876 GRDMAX = 0.3696 GRDAVR = 0.0675 DELTAE = -0.000932 DELTAX = 0.000400 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 275 TIME = 0.072 ENERGY = -119.911628 GNORM = 0.875 GRDMAX = 0.3679 GRDAVR = 0.0676 DELTAE = -0.000932 DELTAX = 0.000401 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 276 TIME = 0.073 ENERGY = -119.912565 GNORM = 0.875 GRDMAX = 0.3675 GRDAVR = 0.0675 DELTAE = -0.000937 DELTAX = 0.000401 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 277 TIME = 0.072 ENERGY = -119.913499 GNORM = 0.874 GRDMAX = 0.3650 GRDAVR = 0.0675 DELTAE = -0.000934 DELTAX = 0.000401 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 278 TIME = 0.072 ENERGY = -119.914439 GNORM = 0.874 GRDMAX = 0.3641 GRDAVR = 0.0675 DELTAE = -0.000940 DELTAX = 0.000401 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 279 TIME = 0.076 ENERGY = -119.915376 GNORM = 0.872 GRDMAX = 0.3621 GRDAVR = 0.0674 DELTAE = -0.000937 DELTAX = 0.000402 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 280 TIME = 0.072 ENERGY = -119.916317 GNORM = 0.871 GRDMAX = 0.3609 GRDAVR = 0.0673 DELTAE = -0.000941 DELTAX = 0.000402 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 281 TIME = 0.073 ENERGY = -119.917259 GNORM = 0.870 GRDMAX = 0.3578 GRDAVR = 0.0674 DELTAE = -0.000942 DELTAX = 0.000402 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 282 TIME = 0.072 ENERGY = -119.918201 GNORM = 0.869 GRDMAX = 0.3581 GRDAVR = 0.0673 DELTAE = -0.000942 DELTAX = 0.000402 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 283 TIME = 0.072 ENERGY = -119.919146 GNORM = 0.866 GRDMAX = 0.3542 GRDAVR = 0.0674 DELTAE = -0.000945 DELTAX = 0.000403 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 284 TIME = 0.072 ENERGY = -119.920090 GNORM = 0.865 GRDMAX = 0.3532 GRDAVR = 0.0672 DELTAE = -0.000944 DELTAX = 0.000403 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 285 TIME = 0.072 ENERGY = -119.921036 GNORM = 0.862 GRDMAX = 0.3507 GRDAVR = 0.0673 DELTAE = -0.000946 DELTAX = 0.000404 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 286 TIME = 0.074 ENERGY = -119.921984 GNORM = 0.861 GRDMAX = 0.3483 GRDAVR = 0.0671 DELTAE = -0.000948 DELTAX = 0.000404 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 287 TIME = 0.074 ENERGY = -119.922928 GNORM = 0.858 GRDMAX = 0.3465 GRDAVR = 0.0671 DELTAE = -0.000944 DELTAX = 0.000404 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 288 TIME = 0.071 ENERGY = -119.923879 GNORM = 0.856 GRDMAX = 0.3437 GRDAVR = 0.0670 DELTAE = -0.000951 DELTAX = 0.000404 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 289 TIME = 0.072 ENERGY = -119.924824 GNORM = 0.853 GRDMAX = 0.3416 GRDAVR = 0.0668 DELTAE = -0.000946 DELTAX = 0.000404 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 290 TIME = 0.074 ENERGY = -119.925774 GNORM = 0.850 GRDMAX = 0.3385 GRDAVR = 0.0667 DELTAE = -0.000950 DELTAX = 0.000405 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 291 TIME = 0.072 ENERGY = -119.926721 GNORM = 0.847 GRDMAX = 0.3366 GRDAVR = 0.0665 DELTAE = -0.000947 DELTAX = 0.000405 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 292 TIME = 0.072 ENERGY = -119.927670 GNORM = 0.844 GRDMAX = 0.3334 GRDAVR = 0.0663 DELTAE = -0.000950 DELTAX = 0.000406 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 293 TIME = 0.073 ENERGY = -119.928617 GNORM = 0.841 GRDMAX = 0.3309 GRDAVR = 0.0661 DELTAE = -0.000947 DELTAX = 0.000406 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 294 TIME = 0.071 ENERGY = -119.929566 GNORM = 0.837 GRDMAX = 0.3279 GRDAVR = 0.0659 DELTAE = -0.000949 DELTAX = 0.000406 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 295 TIME = 0.072 ENERGY = -119.930514 GNORM = 0.833 GRDMAX = 0.3249 GRDAVR = 0.0657 DELTAE = -0.000948 DELTAX = 0.000406 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 296 TIME = 0.072 ENERGY = -119.931462 GNORM = 0.830 GRDMAX = 0.3220 GRDAVR = 0.0654 DELTAE = -0.000948 DELTAX = 0.000407 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 297 TIME = 0.073 ENERGY = -119.932408 GNORM = 0.826 GRDMAX = 0.3188 GRDAVR = 0.0651 DELTAE = -0.000946 DELTAX = 0.000407 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 298 TIME = 0.072 ENERGY = -119.933356 GNORM = 0.823 GRDMAX = 0.3156 GRDAVR = 0.0649 DELTAE = -0.000948 DELTAX = 0.000407 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 299 TIME = 0.071 ENERGY = -119.934302 GNORM = 0.818 GRDMAX = 0.3119 GRDAVR = 0.0646 DELTAE = -0.000946 DELTAX = 0.000408 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED WRITING RESTART FILE CYCLE = 300 TIME = 0.087 ENERGY = -119.935248 GNORM = 0.814 GRDMAX = 0.3092 GRDAVR = 0.0643 DELTAE = -0.000946 DELTAX = 0.000408 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 301 TIME = 0.073 ENERGY = -119.936194 GNORM = 0.810 GRDMAX = 0.3055 GRDAVR = 0.0640 DELTAE = -0.000946 DELTAX = 0.000408 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 302 TIME = 0.071 ENERGY = -119.937135 GNORM = 0.805 GRDMAX = 0.3029 GRDAVR = 0.0636 DELTAE = -0.000942 DELTAX = 0.000408 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 303 TIME = 0.073 ENERGY = -119.938080 GNORM = 0.801 GRDMAX = 0.2984 GRDAVR = 0.0632 DELTAE = -0.000944 DELTAX = 0.000409 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 304 TIME = 0.074 ENERGY = -119.939020 GNORM = 0.796 GRDMAX = 0.2949 GRDAVR = 0.0629 DELTAE = -0.000940 DELTAX = 0.000409 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 305 TIME = 0.072 ENERGY = -119.939960 GNORM = 0.791 GRDMAX = 0.2917 GRDAVR = 0.0625 DELTAE = -0.000940 DELTAX = 0.000409 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 306 TIME = 0.073 ENERGY = -119.940898 GNORM = 0.786 GRDMAX = 0.2880 GRDAVR = 0.0621 DELTAE = -0.000938 DELTAX = 0.000409 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 307 TIME = 0.072 ENERGY = -119.941834 GNORM = 0.781 GRDMAX = 0.2842 GRDAVR = 0.0616 DELTAE = -0.000936 DELTAX = 0.000410 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 308 TIME = 0.073 ENERGY = -119.942770 GNORM = 0.776 GRDMAX = 0.2803 GRDAVR = 0.0612 DELTAE = -0.000936 DELTAX = 0.000410 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 309 TIME = 0.072 ENERGY = -119.943702 GNORM = 0.771 GRDMAX = 0.2765 GRDAVR = 0.0607 DELTAE = -0.000931 DELTAX = 0.000410 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 310 TIME = 0.071 ENERGY = -119.944634 GNORM = 0.766 GRDMAX = 0.2725 GRDAVR = 0.0602 DELTAE = -0.000932 DELTAX = 0.000411 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 311 TIME = 0.073 ENERGY = -119.945564 GNORM = 0.760 GRDMAX = 0.2683 GRDAVR = 0.0597 DELTAE = -0.000930 DELTAX = 0.000411 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 312 TIME = 0.073 ENERGY = -119.946491 GNORM = 0.754 GRDMAX = 0.2644 GRDAVR = 0.0591 DELTAE = -0.000926 DELTAX = 0.000411 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 313 TIME = 0.072 ENERGY = -119.947417 GNORM = 0.749 GRDMAX = 0.2599 GRDAVR = 0.0586 DELTAE = -0.000927 DELTAX = 0.000411 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 314 TIME = 0.072 ENERGY = -119.948342 GNORM = 0.743 GRDMAX = 0.2555 GRDAVR = 0.0582 DELTAE = -0.000925 DELTAX = 0.000412 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 315 TIME = 0.073 ENERGY = -119.949263 GNORM = 0.737 GRDMAX = 0.2551 GRDAVR = 0.0576 DELTAE = -0.000920 DELTAX = 0.000412 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 316 TIME = 0.072 ENERGY = -119.950183 GNORM = 0.731 GRDMAX = 0.2562 GRDAVR = 0.0570 DELTAE = -0.000921 DELTAX = 0.000413 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 317 TIME = 0.074 ENERGY = -119.951101 GNORM = 0.725 GRDMAX = 0.2556 GRDAVR = 0.0565 DELTAE = -0.000917 DELTAX = 0.000413 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 318 TIME = 0.093 ENERGY = -119.952012 GNORM = 0.719 GRDMAX = 0.2576 GRDAVR = 0.0559 DELTAE = -0.000911 DELTAX = 0.000413 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 319 TIME = 0.079 ENERGY = -119.952925 GNORM = 0.713 GRDMAX = 0.2570 GRDAVR = 0.0553 DELTAE = -0.000912 DELTAX = 0.000413 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 320 TIME = 0.072 ENERGY = -119.953833 GNORM = 0.706 GRDMAX = 0.2577 GRDAVR = 0.0547 DELTAE = -0.000908 DELTAX = 0.000413 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 321 TIME = 0.072 ENERGY = -119.954737 GNORM = 0.701 GRDMAX = 0.2581 GRDAVR = 0.0541 DELTAE = -0.000904 DELTAX = 0.000413 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 322 TIME = 0.072 ENERGY = -119.955638 GNORM = 0.694 GRDMAX = 0.2586 GRDAVR = 0.0534 DELTAE = -0.000901 DELTAX = 0.000414 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 323 TIME = 0.072 ENERGY = -119.956537 GNORM = 0.688 GRDMAX = 0.2578 GRDAVR = 0.0528 DELTAE = -0.000899 DELTAX = 0.000414 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 324 TIME = 0.071 ENERGY = -119.957431 GNORM = 0.681 GRDMAX = 0.2587 GRDAVR = 0.0522 DELTAE = -0.000894 DELTAX = 0.000414 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 325 TIME = 0.072 ENERGY = -119.958322 GNORM = 0.675 GRDMAX = 0.2581 GRDAVR = 0.0516 DELTAE = -0.000891 DELTAX = 0.000414 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 326 TIME = 0.072 ENERGY = -119.959209 GNORM = 0.668 GRDMAX = 0.2580 GRDAVR = 0.0509 DELTAE = -0.000888 DELTAX = 0.000414 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 327 TIME = 0.072 ENERGY = -119.960094 GNORM = 0.662 GRDMAX = 0.2578 GRDAVR = 0.0504 DELTAE = -0.000884 DELTAX = 0.000414 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 328 TIME = 0.072 ENERGY = -119.960974 GNORM = 0.654 GRDMAX = 0.2575 GRDAVR = 0.0496 DELTAE = -0.000881 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 329 TIME = 0.074 ENERGY = -119.961851 GNORM = 0.649 GRDMAX = 0.2570 GRDAVR = 0.0490 DELTAE = -0.000877 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 330 TIME = 0.073 ENERGY = -119.962724 GNORM = 0.642 GRDMAX = 0.2562 GRDAVR = 0.0483 DELTAE = -0.000873 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 331 TIME = 0.072 ENERGY = -119.963595 GNORM = 0.635 GRDMAX = 0.2557 GRDAVR = 0.0476 DELTAE = -0.000871 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 332 TIME = 0.072 ENERGY = -119.964459 GNORM = 0.629 GRDMAX = 0.2554 GRDAVR = 0.0469 DELTAE = -0.000864 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 333 TIME = 0.072 ENERGY = -119.965323 GNORM = 0.622 GRDMAX = 0.2541 GRDAVR = 0.0462 DELTAE = -0.000864 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 334 TIME = 0.072 ENERGY = -119.966178 GNORM = 0.615 GRDMAX = 0.2538 GRDAVR = 0.0456 DELTAE = -0.000855 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 335 TIME = 0.071 ENERGY = -119.967032 GNORM = 0.609 GRDMAX = 0.2513 GRDAVR = 0.0449 DELTAE = -0.000855 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 336 TIME = 0.071 ENERGY = -119.967878 GNORM = 0.602 GRDMAX = 0.2518 GRDAVR = 0.0442 DELTAE = -0.000845 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 337 TIME = 0.072 ENERGY = -119.968724 GNORM = 0.595 GRDMAX = 0.2488 GRDAVR = 0.0435 DELTAE = -0.000846 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 338 TIME = 0.071 ENERGY = -119.969559 GNORM = 0.589 GRDMAX = 0.2493 GRDAVR = 0.0428 DELTAE = -0.000835 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 339 TIME = 0.072 ENERGY = -119.970396 GNORM = 0.582 GRDMAX = 0.2458 GRDAVR = 0.0421 DELTAE = -0.000837 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 340 TIME = 0.073 ENERGY = -119.971223 GNORM = 0.576 GRDMAX = 0.2457 GRDAVR = 0.0414 DELTAE = -0.000827 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 341 TIME = 0.073 ENERGY = -119.972050 GNORM = 0.570 GRDMAX = 0.2436 GRDAVR = 0.0406 DELTAE = -0.000827 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 342 TIME = 0.097 ENERGY = -119.972869 GNORM = 0.563 GRDMAX = 0.2420 GRDAVR = 0.0399 DELTAE = -0.000819 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 343 TIME = 0.071 ENERGY = -119.973685 GNORM = 0.557 GRDMAX = 0.2399 GRDAVR = 0.0394 DELTAE = -0.000816 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 344 TIME = 0.072 ENERGY = -119.974496 GNORM = 0.550 GRDMAX = 0.2384 GRDAVR = 0.0388 DELTAE = -0.000811 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 345 TIME = 0.073 ENERGY = -119.975301 GNORM = 0.545 GRDMAX = 0.2361 GRDAVR = 0.0383 DELTAE = -0.000805 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 346 TIME = 0.072 ENERGY = -119.976106 GNORM = 0.538 GRDMAX = 0.2337 GRDAVR = 0.0377 DELTAE = -0.000805 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 347 TIME = 0.074 ENERGY = -119.976900 GNORM = 0.532 GRDMAX = 0.2323 GRDAVR = 0.0375 DELTAE = -0.000794 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 348 TIME = 0.074 ENERGY = -119.977696 GNORM = 0.525 GRDMAX = 0.2296 GRDAVR = 0.0370 DELTAE = -0.000796 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 349 TIME = 0.072 ENERGY = -119.978480 GNORM = 0.521 GRDMAX = 0.2272 GRDAVR = 0.0370 DELTAE = -0.000784 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 350 TIME = 0.072 ENERGY = -119.979267 GNORM = 0.513 GRDMAX = 0.2251 GRDAVR = 0.0366 DELTAE = -0.000787 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 351 TIME = 0.072 ENERGY = -119.980044 GNORM = 0.508 GRDMAX = 0.2220 GRDAVR = 0.0364 DELTAE = -0.000777 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 352 TIME = 0.071 ENERGY = -119.980820 GNORM = 0.502 GRDMAX = 0.2192 GRDAVR = 0.0361 DELTAE = -0.000776 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 353 TIME = 0.072 ENERGY = -119.981588 GNORM = 0.497 GRDMAX = 0.2167 GRDAVR = 0.0359 DELTAE = -0.000769 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 354 TIME = 0.071 ENERGY = -119.982353 GNORM = 0.491 GRDMAX = 0.2134 GRDAVR = 0.0357 DELTAE = -0.000765 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 355 TIME = 0.072 ENERGY = -119.983115 GNORM = 0.485 GRDMAX = 0.2107 GRDAVR = 0.0354 DELTAE = -0.000761 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 356 TIME = 0.072 ENERGY = -119.983869 GNORM = 0.480 GRDMAX = 0.2075 GRDAVR = 0.0352 DELTAE = -0.000754 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 357 TIME = 0.087 ENERGY = -119.984623 GNORM = 0.474 GRDMAX = 0.2038 GRDAVR = 0.0349 DELTAE = -0.000754 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 358 TIME = 0.084 ENERGY = -119.985367 GNORM = 0.470 GRDMAX = 0.2009 GRDAVR = 0.0347 DELTAE = -0.000745 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 359 TIME = 0.071 ENERGY = -119.986113 GNORM = 0.464 GRDMAX = 0.1964 GRDAVR = 0.0343 DELTAE = -0.000746 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 360 TIME = 0.072 ENERGY = -119.986849 GNORM = 0.460 GRDMAX = 0.1945 GRDAVR = 0.0341 DELTAE = -0.000736 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 361 TIME = 0.072 ENERGY = -119.987585 GNORM = 0.455 GRDMAX = 0.1896 GRDAVR = 0.0337 DELTAE = -0.000737 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 362 TIME = 0.071 ENERGY = -119.988314 GNORM = 0.450 GRDMAX = 0.1853 GRDAVR = 0.0334 DELTAE = -0.000729 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 363 TIME = 0.072 ENERGY = -119.989041 GNORM = 0.445 GRDMAX = 0.1820 GRDAVR = 0.0332 DELTAE = -0.000727 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 364 TIME = 0.074 ENERGY = -119.989762 GNORM = 0.441 GRDMAX = 0.1778 GRDAVR = 0.0328 DELTAE = -0.000721 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 365 TIME = 0.072 ENERGY = -119.990481 GNORM = 0.437 GRDMAX = 0.1738 GRDAVR = 0.0326 DELTAE = -0.000719 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 366 TIME = 0.072 ENERGY = -119.991195 GNORM = 0.432 GRDMAX = 0.1693 GRDAVR = 0.0323 DELTAE = -0.000714 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 367 TIME = 0.072 ENERGY = -119.991905 GNORM = 0.428 GRDMAX = 0.1649 GRDAVR = 0.0321 DELTAE = -0.000710 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 368 TIME = 0.073 ENERGY = -119.992611 GNORM = 0.424 GRDMAX = 0.1602 GRDAVR = 0.0320 DELTAE = -0.000706 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 369 TIME = 0.094 ENERGY = -119.993314 GNORM = 0.420 GRDMAX = 0.1555 GRDAVR = 0.0317 DELTAE = -0.000703 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 370 TIME = 0.075 ENERGY = -119.994012 GNORM = 0.416 GRDMAX = 0.1507 GRDAVR = 0.0315 DELTAE = -0.000698 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 371 TIME = 0.073 ENERGY = -119.994708 GNORM = 0.412 GRDMAX = 0.1504 GRDAVR = 0.0312 DELTAE = -0.000696 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 372 TIME = 0.072 ENERGY = -119.995398 GNORM = 0.408 GRDMAX = 0.1473 GRDAVR = 0.0309 DELTAE = -0.000690 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 373 TIME = 0.072 ENERGY = -119.996087 GNORM = 0.405 GRDMAX = 0.1463 GRDAVR = 0.0306 DELTAE = -0.000689 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 374 TIME = 0.072 ENERGY = -119.996771 GNORM = 0.401 GRDMAX = 0.1440 GRDAVR = 0.0304 DELTAE = -0.000684 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 375 TIME = 0.072 ENERGY = -119.997451 GNORM = 0.397 GRDMAX = 0.1409 GRDAVR = 0.0300 DELTAE = -0.000680 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 376 TIME = 0.071 ENERGY = -119.998128 GNORM = 0.394 GRDMAX = 0.1388 GRDAVR = 0.0298 DELTAE = -0.000677 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 377 TIME = 0.074 ENERGY = -119.998801 GNORM = 0.391 GRDMAX = 0.1367 GRDAVR = 0.0296 DELTAE = -0.000673 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 378 TIME = 0.072 ENERGY = -119.999471 GNORM = 0.387 GRDMAX = 0.1338 GRDAVR = 0.0293 DELTAE = -0.000670 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 379 TIME = 0.072 ENERGY = -120.000138 GNORM = 0.384 GRDMAX = 0.1300 GRDAVR = 0.0290 DELTAE = -0.000667 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 380 TIME = 0.072 ENERGY = -120.000802 GNORM = 0.381 GRDMAX = 0.1288 GRDAVR = 0.0288 DELTAE = -0.000663 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 381 TIME = 0.074 ENERGY = -120.001463 GNORM = 0.376 GRDMAX = 0.1230 GRDAVR = 0.0285 DELTAE = -0.000661 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 382 TIME = 0.073 ENERGY = -120.002121 GNORM = 0.374 GRDMAX = 0.1231 GRDAVR = 0.0283 DELTAE = -0.000657 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 383 TIME = 0.072 ENERGY = -120.002776 GNORM = 0.369 GRDMAX = 0.1173 GRDAVR = 0.0281 DELTAE = -0.000655 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 384 TIME = 0.079 ENERGY = -120.003427 GNORM = 0.366 GRDMAX = 0.1149 GRDAVR = 0.0279 DELTAE = -0.000652 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 385 TIME = 0.096 ENERGY = -120.004076 GNORM = 0.361 GRDMAX = 0.1111 GRDAVR = 0.0276 DELTAE = -0.000648 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 386 TIME = 0.072 ENERGY = -120.004722 GNORM = 0.357 GRDMAX = 0.1087 GRDAVR = 0.0274 DELTAE = -0.000647 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 387 TIME = 0.072 ENERGY = -120.005364 GNORM = 0.353 GRDMAX = 0.1080 GRDAVR = 0.0271 DELTAE = -0.000642 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 388 TIME = 0.072 ENERGY = -120.006004 GNORM = 0.349 GRDMAX = 0.1069 GRDAVR = 0.0268 DELTAE = -0.000640 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 389 TIME = 0.072 ENERGY = -120.006641 GNORM = 0.344 GRDMAX = 0.1060 GRDAVR = 0.0263 DELTAE = -0.000637 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 390 TIME = 0.072 ENERGY = -120.007275 GNORM = 0.339 GRDMAX = 0.1049 GRDAVR = 0.0260 DELTAE = -0.000634 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 391 TIME = 0.072 ENERGY = -120.007907 GNORM = 0.334 GRDMAX = 0.1035 GRDAVR = 0.0254 DELTAE = -0.000633 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 392 TIME = 0.071 ENERGY = -120.008535 GNORM = 0.328 GRDMAX = 0.1021 GRDAVR = 0.0249 DELTAE = -0.000627 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 393 TIME = 0.071 ENERGY = -120.009160 GNORM = 0.322 GRDMAX = 0.1006 GRDAVR = 0.0244 DELTAE = -0.000625 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 394 TIME = 0.072 ENERGY = -120.009784 GNORM = 0.316 GRDMAX = 0.1017 GRDAVR = 0.0236 DELTAE = -0.000624 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 395 TIME = 0.072 ENERGY = -120.010399 GNORM = 0.309 GRDMAX = 0.0985 GRDAVR = 0.0232 DELTAE = -0.000615 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 396 TIME = 0.084 ENERGY = -120.011018 GNORM = 0.301 GRDMAX = 0.1006 GRDAVR = 0.0226 DELTAE = -0.000619 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 397 TIME = 0.089 ENERGY = -120.011623 GNORM = 0.295 GRDMAX = 0.0962 GRDAVR = 0.0223 DELTAE = -0.000605 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 398 TIME = 0.073 ENERGY = -120.012235 GNORM = 0.284 GRDMAX = 0.0956 GRDAVR = 0.0215 DELTAE = -0.000612 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 399 TIME = 0.072 ENERGY = -120.012830 GNORM = 0.277 GRDMAX = 0.0883 GRDAVR = 0.0211 DELTAE = -0.000595 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED WRITING RESTART FILE CYCLE = 400 TIME = 0.087 ENERGY = -120.013429 GNORM = 0.264 GRDMAX = 0.0862 GRDAVR = 0.0202 DELTAE = -0.000599 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 401 TIME = 0.072 ENERGY = -120.014014 GNORM = 0.256 GRDMAX = 0.0802 GRDAVR = 0.0196 DELTAE = -0.000585 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 402 TIME = 0.072 ENERGY = -120.014600 GNORM = 0.241 GRDMAX = 0.0746 GRDAVR = 0.0184 DELTAE = -0.000586 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 403 TIME = 0.072 ENERGY = -120.015168 GNORM = 0.232 GRDMAX = 0.0729 GRDAVR = 0.0175 DELTAE = -0.000568 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 404 TIME = 0.072 ENERGY = -120.015736 GNORM = 0.216 GRDMAX = 0.0765 GRDAVR = 0.0163 DELTAE = -0.000567 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 405 TIME = 0.072 ENERGY = -120.016286 GNORM = 0.206 GRDMAX = 0.0811 GRDAVR = 0.0154 DELTAE = -0.000550 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 406 TIME = 0.071 ENERGY = -120.016840 GNORM = 0.192 GRDMAX = 0.0808 GRDAVR = 0.0143 DELTAE = -0.000554 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 407 TIME = 0.073 ENERGY = -120.017362 GNORM = 0.189 GRDMAX = 0.0684 GRDAVR = 0.0148 DELTAE = -0.000522 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 408 TIME = 0.097 ENERGY = -120.017901 GNORM = 0.204 GRDMAX = 0.0710 GRDAVR = 0.0161 DELTAE = -0.000539 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 409 TIME = 0.072 ENERGY = -120.018417 GNORM = 0.215 GRDMAX = 0.0671 GRDAVR = 0.0172 DELTAE = -0.000516 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 410 TIME = 0.071 ENERGY = -120.018969 GNORM = 0.250 GRDMAX = 0.0941 GRDAVR = 0.0191 DELTAE = -0.000552 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 411 TIME = 0.071 ENERGY = -120.019467 GNORM = 0.284 GRDMAX = 0.1145 GRDAVR = 0.0218 DELTAE = -0.000498 DELTAX = 0.000415 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 412 TIME = 0.072 ENERGY = -120.020022 GNORM = 0.318 GRDMAX = 0.1314 GRDAVR = 0.0249 DELTAE = -0.000554 DELTAX = 0.000435 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 413 TIME = 0.072 ENERGY = -120.020559 GNORM = 0.334 GRDMAX = 0.1396 GRDAVR = 0.0266 DELTAE = -0.000537 DELTAX = 0.000435 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 414 TIME = 0.083 ENERGY = -120.021169 GNORM = 0.312 GRDMAX = 0.1196 GRDAVR = 0.0260 DELTAE = -0.000610 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 415 TIME = 0.094 ENERGY = -120.021747 GNORM = 0.310 GRDMAX = 0.1003 GRDAVR = 0.0249 DELTAE = -0.000579 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 416 TIME = 0.072 ENERGY = -120.022352 GNORM = 0.286 GRDMAX = 0.1001 GRDAVR = 0.0211 DELTAE = -0.000605 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 417 TIME = 0.072 ENERGY = -120.022883 GNORM = 0.344 GRDMAX = 0.1252 GRDAVR = 0.0245 DELTAE = -0.000531 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 418 TIME = 0.071 ENERGY = -120.023491 GNORM = 0.323 GRDMAX = 0.1230 GRDAVR = 0.0246 DELTAE = -0.000608 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 419 TIME = 0.071 ENERGY = -120.024054 GNORM = 0.292 GRDMAX = 0.1181 GRDAVR = 0.0225 DELTAE = -0.000563 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 420 TIME = 0.071 ENERGY = -120.024616 GNORM = 0.285 GRDMAX = 0.1207 GRDAVR = 0.0224 DELTAE = -0.000562 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 421 TIME = 0.090 ENERGY = -120.025165 GNORM = 0.281 GRDMAX = 0.1161 GRDAVR = 0.0220 DELTAE = -0.000549 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 422 TIME = 0.080 ENERGY = -120.025712 GNORM = 0.276 GRDMAX = 0.1090 GRDAVR = 0.0215 DELTAE = -0.000547 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 423 TIME = 0.072 ENERGY = -120.026261 GNORM = 0.265 GRDMAX = 0.1014 GRDAVR = 0.0203 DELTAE = -0.000549 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 424 TIME = 0.072 ENERGY = -120.026814 GNORM = 0.243 GRDMAX = 0.0823 GRDAVR = 0.0188 DELTAE = -0.000554 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 425 TIME = 0.073 ENERGY = -120.027375 GNORM = 0.218 GRDMAX = 0.0713 GRDAVR = 0.0172 DELTAE = -0.000560 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 426 TIME = 0.072 ENERGY = -120.027942 GNORM = 0.190 GRDMAX = 0.0665 GRDAVR = 0.0152 DELTAE = -0.000567 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 427 TIME = 0.071 ENERGY = -120.028511 GNORM = 0.174 GRDMAX = 0.0582 GRDAVR = 0.0136 DELTAE = -0.000569 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 428 TIME = 0.096 ENERGY = -120.029052 GNORM = 0.224 GRDMAX = 0.0909 GRDAVR = 0.0174 DELTAE = -0.000541 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 429 TIME = 0.083 ENERGY = -120.029540 GNORM = 0.211 GRDMAX = 0.0794 GRDAVR = 0.0163 DELTAE = -0.000488 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 430 TIME = 0.072 ENERGY = -120.030037 GNORM = 0.248 GRDMAX = 0.0715 GRDAVR = 0.0194 DELTAE = -0.000497 DELTAX = 0.000460 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED RESETTING SEARCH DIRECTION CYCLE = 431 TIME = 0.400 ENERGY = -120.030094 GNORM = 0.537 GRDMAX = 0.1988 GRDAVR = 0.0429 DELTAE = -0.000057 DELTAX = 0.000029 ENERGY TEST PASSED COORDINATE TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED -- GEOMETRY OPTIMIZED -- FINAL QUANTITIES: ----------------- NUMBER OF FULLY DIAGONALIZED SUBSYSTEMS: 1 NUMBER OF FROZEN SUBSYSTEMS: 0 NUMBER OF SCF CALCULATIONS = 491 ELECTRONIC ENERGY = -26669.38373393 EV CORE-CORE REPULSIONS = 22078.65040936 EV TOTAL ENERGY = -4590.73332457 EV HEAT OF FORMATION = -120.03009363 KCAL/MOL FERMI ENERGY = 0.00000000 EV TIMINGS: ------- * NUMBER OF DIAGONALIZATIONS: 2 * SCF CYCLE: TOTAL 0.0526, AV. 0.0263 SEC. OF WHICH: FOCK BUILD 20.08%. (TOTAL 0.0106, AV. 0.0035 SEC.) ATOM ELEMENTAL CARTESIAN COORDINATES NUMBER SYMBOL X Y Z 1 C 0.80117 1.33603 0.45683 2 H -0.02351 1.62280 1.13238 3 C 0.83283 0.04252 -0.07001 4 C -0.25467 -0.93382 0.27281 5 C -1.56553 -0.36802 0.05652 6 C -2.65938 0.07621 -0.14226 7 C -3.95982 0.59547 -0.33913 8 H -4.69198 0.17864 0.38893 9 C -4.45247 0.90368 -1.73632 10 H -5.50312 0.66365 -1.97900 11 H -3.77864 0.72571 -2.59325 12 C -4.15238 2.02588 -0.79349 13 H -4.98516 2.60162 -0.35164 14 H -3.26332 2.65594 -0.97347 15 C -0.12284 -1.38709 1.80931 16 F 1.09138 -1.94809 2.10193 17 F -0.27005 -0.36284 2.70578 18 F -1.04483 -2.32423 2.18208 19 O -0.21097 -2.18389 -0.44178 20 C 0.84422 -2.50512 -1.26780 21 O 0.74216 -3.62597 -1.77630 22 N 1.89549 -1.62260 -1.47493 23 H 2.63528 -1.90572 -2.07721 24 C 1.88394 -0.33821 -0.93612 25 C 2.90334 0.59134 -1.24288 26 H 3.73251 0.30618 -1.90840 27 C 2.86321 1.86952 -0.70457 28 H 3.66227 2.58899 -0.94642 29 C 1.81147 2.24423 0.14104 30 CL 1.76679 3.81311 0.78653 ATOMIC CHARGES: ATOM ELEMENTAL PARTIAL PARTIAL PARTIAL NO. SYMBOL MULLIKEN CM1 CM2 CHARGE CHARGE CHARGE 1 C -0.04968 -0.04797 -0.03058 2 H 0.16937 0.16953 0.15178 3 C -0.17096 -0.16545 -0.16679 4 C 0.26282 0.28896 0.30348 5 C -0.22410 -0.22371 -0.22370 6 C -0.01322 -0.01267 -0.01280 7 C -0.09113 -0.09112 -0.07363 8 H 0.14790 0.14790 0.13040 9 C -0.18601 -0.18600 -0.14920 10 H 0.11953 0.11954 0.10113 11 H 0.12212 0.12212 0.10372 12 C -0.19107 -0.19106 -0.15425 13 H 0.11881 0.11881 0.10041 14 H 0.12004 0.12004 0.10162 15 C 0.40609 0.35697 0.46132 16 F -0.15767 -0.14104 -0.17660 17 F -0.15948 -0.14297 -0.17826 18 F -0.14357 -0.12431 -0.16272 19 O -0.21441 -0.26691 -0.30195 20 C 0.40892 0.62520 0.65462 21 O -0.30519 -0.34428 -0.42839 22 N -0.32780 -0.83253 -0.67035 23 H 0.27013 0.46233 0.42931 24 C 0.11609 0.25905 0.21506 25 C -0.17242 -0.16708 -0.15109 26 H 0.14949 0.14962 0.13168 27 C -0.06683 -0.06495 -0.04753 28 H 0.15651 0.15671 0.13874 29 C -0.09753 -0.06802 -0.06923 30 CL 0.00328 -0.02671 -0.02622 TOTAL MULLIKEN CHARGE = 0.0000 TOTAL CM1 CHARGE = 0.0000 TOTAL CM2 CHARGE = 0.0000 ---------------------------------------------------------- TOTAL TIME: 36.451029 SECONDS 0 DAYS 0 HOURS 0 MIN 36.45 SEC EE= -26669.38373393 EC= 22078.65040936 ET= -4590.73332457 HF= -120.03009363