2018-11-22 12:29:33.320684 Geometry Optimization of an MECP Program: J. N. Harvey, March 1999 version 2, November 2003 easyMECP: J. RG. Pedregal, May 2018 Initial Geometry: 6 -2.5090581 1.1956522 0.0000000 6 -2.0133710 0.2880972 -1.1046750 6 -1.8215651 0.8417732 1.3051070 6 -2.1703441 2.6342422 -0.3505610 6 -1.9090240 3.2163232 -1.5766650 1 -1.8322360 2.8245892 -2.5785470 6 -2.5653211 0.0218362 -2.3396680 1 -3.4964710 0.3029512 -2.8045440 6 -2.3451451 0.3541802 2.4771880 1 -3.3492331 0.0990692 2.7741340 7 -1.2772211 0.2281152 3.3045030 7 -1.6921241 4.5193672 -1.2906330 7 -1.6191821 -0.7172598 -2.9720290 7 -2.0910770 3.6074692 0.6064790 7 -1.8001890 4.7457802 0.0370330 7 -0.5447850 -0.9018028 -2.1894780 7 -0.7865161 -0.2974008 -1.0571720 7 -0.4749601 0.9664632 1.4863960 7 -0.1433231 0.5901892 2.7007470 29 0.8750199 1.2603852 -0.0210360 8 -3.9121670 0.9407052 0.0917330 6 -4.7227381 1.9369042 0.7192780 1 -4.8179280 2.8340372 0.0953130 1 -5.7080050 1.4772712 0.8357340 1 -4.3387750 2.2291672 1.7034590 6 -1.5252690 -1.0247428 -4.4067600 1 -0.7362901 -1.7743838 -4.5025410 1 -2.4730430 -1.4628968 -4.7269490 6 -1.3398300 5.6077702 -2.2028220 1 -2.1516990 5.7263792 -2.9262230 1 -1.3100821 6.5064812 -1.5790660 6 -1.2572891 -0.3354678 4.6628140 1 -0.2914341 -0.0524088 5.0868610 1 -2.0466021 0.1580932 5.2346920 6 -1.2073261 0.2471612 -5.1690550 6 0.0037590 0.9182092 -4.9350560 6 -2.1508271 0.8074412 -6.0364570 6 0.2538729 2.1434432 -5.5545760 1 0.7404510 0.4934482 -4.2575230 6 -1.8931421 2.0300922 -6.6652070 1 -3.0916681 0.2906122 -6.2127510 6 -0.6948791 2.7034822 -6.4181560 1 1.1825189 2.6695802 -5.3527180 1 -2.6335510 2.4584242 -7.3362380 1 -0.4985921 3.6614992 -6.8920600 6 -1.4490371 -1.8383478 4.6379230 6 -2.5502681 -2.4246608 5.2710940 6 -0.5273070 -2.6517328 3.9634700 6 -2.7259021 -3.8112698 5.2400770 1 -3.2721620 -1.7967988 5.7882690 6 -0.7051660 -4.0342538 3.9273970 1 0.3249280 -2.1980388 3.4623780 6 -1.8043920 -4.6175918 4.5686070 1 -3.5841011 -4.2582998 5.7348040 1 0.0134839 -4.6568838 3.4017000 1 -1.9399320 -5.6953918 4.5427860 6 -0.0162090 5.3834442 -2.9063000 6 0.1348979 5.7956822 -4.2349960 6 1.0721889 4.8123042 -2.2347400 6 1.3661699 5.6603122 -4.8816930 1 -0.7134050 6.2234102 -4.7639420 6 2.2998169 4.6693612 -2.8818460 1 0.9672449 4.4721202 -1.2084460 6 2.4517010 5.0975552 -4.2040200 1 1.4725720 5.9846452 -5.9137940 1 3.1339670 4.2222962 -2.3513660 1 3.4090359 4.9847882 -4.7041130 7 1.8167410 1.2471922 -1.5718240 16 3.2597230 0.5906352 -1.8076790 8 3.8037080 -0.1957038 -0.6833250 8 2.9237939 -0.1031468 -3.0890960 6 4.5057760 1.8051122 -2.2364060 6 5.2965549 2.3815722 -1.2384880 6 4.6313720 2.2014042 -3.5696670 6 6.2153740 3.3692142 -1.5882200 1 5.1912620 2.0623322 -0.2081160 6 5.5634010 3.1835032 -3.9024980 1 4.0150340 1.7393232 -4.3333470 6 6.3622640 3.7875132 -2.9207840 1 6.8315519 3.8220502 -0.8145780 1 5.6648600 3.4900492 -4.9409970 6 7.3463819 4.8756172 -3.2763370 1 8.2988300 4.7396032 -2.7505200 1 7.5483350 4.8997742 -4.3521840 1 6.9550950 5.8597032 -2.9869210 17 2.3449120 2.7846742 0.7011900 Energy of First State: -3219.9931201800 Energy of Second State: -3219.9931496300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001163 (0.000700) NO RMS Gradient El.: 0.000381 (0.000500) YES Max Change of X: 0.000814 (0.004000) YES RMS Change of X: 0.000266 (0.002500) YES Difference in E: 0.000029 (0.000050) YES Overall Effective Gradient: 1 0.00058245 0.00021330 0.00073988 2 0.00007460 0.00006183 -0.00051437 3 -0.00018034 0.00030009 -0.00075819 4 0.00018357 0.00025514 0.00014692 5 -0.00004765 0.00039548 0.00045591 6 0.00020591 0.00008865 -0.00024256 7 -0.00017514 0.00037646 0.00032193 8 0.00044459 -0.00016529 0.00023532 9 0.00058488 -0.00011201 0.00013316 10 0.00050011 0.00004403 -0.00042986 11 -0.00011894 0.00024751 0.00084290 12 0.00006713 0.00010940 0.00067741 13 -0.00006122 0.00025189 0.00080128 14 -0.00022821 0.00004615 -0.00004391 15 0.00001509 0.00007286 0.00018970 16 -0.00081746 0.00005889 0.00017773 17 0.00057202 -0.00024570 -0.00063430 18 0.00028627 0.00018394 0.00010102 19 0.00011836 0.00025958 0.00048757 20 -0.00018299 0.00017199 -0.00005768 21 0.00000605 0.00042211 0.00007711 22 0.00004388 -0.00060841 -0.00057124 23 -0.00040678 -0.00000587 -0.00028603 24 -0.00048255 -0.00023217 -0.00048091 25 0.00040008 -0.00016514 -0.00002637 26 0.00079907 0.00079543 -0.00008400 27 0.00034252 -0.00016344 -0.00017237 28 -0.00002170 -0.00014858 -0.00010576 29 0.00009451 0.00007537 -0.00007092 30 -0.00027638 0.00007702 0.00013804 31 0.00009117 0.00024861 0.00016889 32 -0.00007622 0.00016236 0.00018950 33 -0.00057031 0.00005934 0.00003327 34 -0.00048233 0.00005946 0.00011977 35 -0.00010753 -0.00110448 0.00001581 36 0.00044792 -0.00025551 0.00013766 37 -0.00005644 0.00001629 -0.00004722 38 -0.00046026 0.00032817 -0.00056596 39 0.00028275 0.00003820 -0.00019487 40 0.00035049 -0.00029090 0.00051430 41 -0.00024840 -0.00029283 0.00011077 42 0.00001670 0.00063120 -0.00015457 43 0.00019619 0.00010047 -0.00037394 44 -0.00033327 0.00016450 -0.00010121 45 -0.00009225 -0.00001149 -0.00002338 46 0.00020292 -0.00012788 -0.00006995 47 -0.00023566 -0.00082595 0.00017227 48 -0.00040590 -0.00064442 0.00031297 49 -0.00041666 0.00057796 0.00022513 50 -0.00034915 -0.00005156 -0.00007120 51 0.00068173 0.00052311 -0.00050915 52 0.00009044 -0.00000473 -0.00026045 53 -0.00035606 -0.00047919 0.00018914 54 -0.00011668 -0.00008863 -0.00012358 55 -0.00014692 0.00015154 0.00001434 56 0.00018784 0.00011360 0.00013680 57 -0.00017687 0.00029545 -0.00034732 58 0.00026353 -0.00027618 0.00068849 59 0.00044074 -0.00039116 -0.00019813 60 -0.00018399 0.00045037 -0.00108104 61 0.00004011 -0.00041189 0.00026867 62 -0.00044458 0.00019801 -0.00073036 63 0.00009870 -0.00004932 -0.00026107 64 0.00035888 -0.00031756 0.00092126 65 -0.00008382 0.00008881 -0.00018862 66 0.00038346 -0.00033084 0.00055963 67 -0.00040773 0.00023912 -0.00003801 68 0.00019582 -0.00011952 0.00051222 69 0.00039595 0.00009138 -0.00063929 70 -0.00053008 0.00041379 -0.00012178 71 0.00081129 -0.00042212 -0.00047243 72 0.00016441 0.00043474 -0.00027331 73 0.00038507 -0.00019236 0.00076540 74 -0.00086617 0.00041441 -0.00039997 75 0.00009735 -0.00027381 -0.00030619 76 -0.00028852 0.00041351 -0.00008637 77 0.00007414 -0.00116344 0.00021768 78 -0.00039833 -0.00059505 -0.00038982 79 -0.00081998 -0.00052941 0.00006852 80 0.00016555 0.00030731 0.00048289 81 -0.00076228 0.00056467 -0.00043916 82 0.00056756 0.00091551 -0.00029137 83 0.00035804 -0.00008072 0.00008569 84 0.00005523 -0.00018360 -0.00000158 85 -0.00030668 -0.00062194 0.00016643 86 -0.00000267 -0.00052590 0.00063636 Difference Gradient: (RMS * DE: 0.006425) 1 -0.00062623 0.00088100 0.00063342 2 -0.00128746 0.00268495 0.00086651 3 -0.00066096 0.00020816 0.00060865 4 0.00007103 0.00002123 -0.00022057 5 0.00006937 0.00000783 -0.00005114 6 -0.00002253 0.00006085 -0.00005570 7 0.00104737 -0.00025448 0.00170648 8 -0.00012153 -0.00016923 0.00036406 9 -0.00012320 -0.00023941 -0.00025998 10 -0.00000692 -0.00002675 -0.00001690 11 0.00052284 0.00001600 -0.00068806 12 0.00002450 -0.00008818 0.00005017 13 0.00208509 -0.00070509 0.00247664 14 -0.00004162 0.00008065 0.00004388 15 -0.00020723 -0.00040410 0.00004252 16 0.00183698 -0.00168301 -0.00699130 17 0.00674789 0.00659652 0.00242071 18 -0.00129082 0.00351696 0.00282977 19 -0.00027780 0.00003478 0.00117167 20 -0.03972819 -0.03125673 0.02043416 21 0.00050401 -0.00044768 -0.00033573 22 -0.00016023 0.00031593 0.00013569 23 0.00002814 -0.00006240 -0.00000170 24 0.00006070 -0.00004413 -0.00003220 25 0.00001241 -0.00004213 -0.00005376 26 0.00034160 -0.00062653 -0.00102810 27 -0.00001011 0.00001362 0.00007325 28 0.00000392 0.00001220 0.00024052 29 0.00003418 0.00005691 -0.00003155 30 -0.00000833 -0.00000857 0.00000466 31 0.00002328 -0.00002458 0.00000197 32 0.00008771 -0.00013452 0.00014921 33 -0.00000950 0.00002380 -0.00003402 34 -0.00000671 0.00004196 -0.00008151 35 -0.00006613 0.00032042 0.00012253 36 0.00019228 -0.00029175 0.00043183 37 -0.00026981 0.00002057 -0.00001633 38 -0.00013175 0.00000760 -0.00014597 39 0.00072159 -0.00001402 0.00013216 40 -0.00009329 -0.00013273 -0.00000783 41 -0.00002295 0.00002077 -0.00001262 42 0.00011772 -0.00001424 0.00009303 43 -0.00001982 -0.00003352 0.00002167 44 0.00000773 -0.00002828 -0.00000069 45 -0.00001354 0.00000083 -0.00001409 46 -0.00001565 -0.00002208 -0.00003683 47 -0.00001468 0.00001438 0.00000439 48 -0.00001546 0.00001393 -0.00002010 49 0.00000389 0.00000262 -0.00000476 50 0.00000686 -0.00000288 0.00000194 51 -0.00000838 -0.00001010 -0.00001374 52 0.00003149 0.00000448 0.00002884 53 0.00000010 -0.00000169 -0.00000674 54 0.00000497 0.00000330 0.00000223 55 0.00000645 -0.00000420 0.00000977 56 0.00000313 0.00000168 0.00000382 57 -0.00000398 0.00005494 -0.00036867 58 -0.00017421 -0.00001715 0.00015506 59 -0.00022981 -0.00020748 0.00033912 60 0.00018679 -0.00004869 -0.00003224 61 0.00001349 0.00001730 -0.00002331 62 -0.00008215 -0.00012827 -0.00017430 63 0.00043320 -0.00019387 0.00033454 64 -0.00001990 -0.00003383 -0.00012451 65 0.00000421 0.00000423 0.00000789 66 -0.00008162 0.00023387 0.00022262 67 -0.00000001 0.00004280 -0.00006975 68 -0.00790441 0.04552033 -0.01776462 69 0.02029914 -0.03078966 -0.03711188 70 -0.00032858 -0.00185997 0.00416617 71 0.01771725 -0.02088494 -0.00186493 72 -0.01129789 0.00813137 0.00569390 73 0.00177328 0.00250698 0.00224468 74 -0.00195297 0.00049084 -0.00269587 75 0.00002940 -0.00299931 0.00262279 76 -0.00119197 0.00076995 0.00003474 77 0.00054506 -0.00224400 -0.00128883 78 -0.00108743 0.00037435 0.00048062 79 0.00012152 0.00084168 -0.00108955 80 -0.00004515 -0.00031247 -0.00014442 81 -0.00005890 -0.00024660 0.00022555 82 -0.00035962 -0.00029693 -0.00037431 83 -0.00031227 -0.00019177 0.00021187 84 -0.00021644 -0.00008760 0.00012444 85 -0.00024296 -0.00020352 0.00025072 86 0.01513053 0.02354649 0.02106824 Parallel Gradient: (RMS: 0.000380) 1 0.00058503 0.00020967 0.00073727 2 0.00007991 0.00005076 -0.00051795 3 -0.00017761 0.00029923 -0.00076070 4 0.00018328 0.00025506 0.00014783 5 -0.00004794 0.00039545 0.00045612 6 0.00020600 0.00008840 -0.00024233 7 -0.00017945 0.00037751 0.00031489 8 0.00044509 -0.00016459 0.00023382 9 0.00058539 -0.00011102 0.00013424 10 0.00050014 0.00004414 -0.00042979 11 -0.00012109 0.00024744 0.00084574 12 0.00006703 0.00010977 0.00067720 13 -0.00006982 0.00025480 0.00079107 14 -0.00022804 0.00004582 -0.00004409 15 0.00001594 0.00007452 0.00018952 16 -0.00082503 0.00006583 0.00020656 17 0.00054420 -0.00027290 -0.00064428 18 0.00029159 0.00016944 0.00008935 19 0.00011951 0.00025943 0.00048273 20 -0.00001919 0.00030086 -0.00014193 21 0.00000397 0.00042396 0.00007849 22 0.00004454 -0.00060972 -0.00057180 23 -0.00040690 -0.00000561 -0.00028603 24 -0.00048280 -0.00023199 -0.00048078 25 0.00040003 -0.00016497 -0.00002615 26 0.00079766 0.00079801 -0.00007976 27 0.00034257 -0.00016349 -0.00017268 28 -0.00002172 -0.00014863 -0.00010675 29 0.00009437 0.00007514 -0.00007079 30 -0.00027635 0.00007706 0.00013802 31 0.00009108 0.00024871 0.00016888 32 -0.00007658 0.00016291 0.00018889 33 -0.00057027 0.00005924 0.00003341 34 -0.00048230 0.00005929 0.00012011 35 -0.00010726 -0.00110580 0.00001531 36 0.00044713 -0.00025430 0.00013588 37 -0.00005533 0.00001621 -0.00004715 38 -0.00045972 0.00032814 -0.00056536 39 0.00027978 0.00003826 -0.00019541 40 0.00035087 -0.00029035 0.00051433 41 -0.00024830 -0.00029292 0.00011082 42 0.00001622 0.00063126 -0.00015496 43 0.00019627 0.00010060 -0.00037403 44 -0.00033330 0.00016462 -0.00010120 45 -0.00009219 -0.00001149 -0.00002333 46 0.00020299 -0.00012779 -0.00006980 47 -0.00023560 -0.00082600 0.00017225 48 -0.00040584 -0.00064448 0.00031305 49 -0.00041668 0.00057794 0.00022515 50 -0.00034918 -0.00005155 -0.00007121 51 0.00068177 0.00052315 -0.00050909 52 0.00009031 -0.00000475 -0.00026057 53 -0.00035606 -0.00047918 0.00018916 54 -0.00011670 -0.00008864 -0.00012359 55 -0.00014695 0.00015156 0.00001430 56 0.00018783 0.00011360 0.00013679 57 -0.00017685 0.00029522 -0.00034580 58 0.00026425 -0.00027611 0.00068785 59 0.00044169 -0.00039030 -0.00019953 60 -0.00018476 0.00045057 -0.00108091 61 0.00004005 -0.00041196 0.00026877 62 -0.00044424 0.00019854 -0.00072964 63 0.00009691 -0.00004852 -0.00026245 64 0.00035896 -0.00031742 0.00092177 65 -0.00008384 0.00008879 -0.00018866 66 0.00038380 -0.00033180 0.00055871 67 -0.00040773 0.00023894 -0.00003772 68 0.00022841 -0.00030720 0.00058547 69 0.00031226 0.00021832 -0.00048628 70 -0.00052873 0.00042146 -0.00013896 71 0.00073824 -0.00033601 -0.00046474 72 0.00021099 0.00040122 -0.00029679 73 0.00037776 -0.00020270 0.00075614 74 -0.00085812 0.00041238 -0.00038885 75 0.00009723 -0.00026144 -0.00031700 76 -0.00028361 0.00041034 -0.00008651 77 0.00007189 -0.00115419 0.00022300 78 -0.00039384 -0.00059660 -0.00039180 79 -0.00082048 -0.00053288 0.00007302 80 0.00016574 0.00030860 0.00048349 81 -0.00076203 0.00056568 -0.00044009 82 0.00056904 0.00091673 -0.00028982 83 0.00035933 -0.00007993 0.00008481 84 0.00005613 -0.00018324 -0.00000210 85 -0.00030567 -0.00062110 0.00016540 86 -0.00006505 -0.00062299 0.00054949 Geometry at Step 1 6 -2.5094658 1.1955028 -0.0005179 6 -2.0134233 0.2880539 -1.1043149 6 -1.8214388 0.8415631 1.3056377 6 -2.1704726 2.6340636 -0.3506638 6 -1.9089907 3.2160463 -1.5769841 1 -1.8323802 2.8245271 -2.5783772 6 -2.5651985 0.0215726 -2.3398934 1 -3.4967823 0.3030669 -2.8047087 6 -2.3455545 0.3542586 2.4770948 1 -3.3495831 0.0990383 2.7744349 7 -1.2771378 0.2279419 3.3039130 7 -1.6921710 4.5192906 -1.2911072 7 -1.6191392 -0.7174362 -2.9725899 7 -2.0909173 3.6074369 0.6065097 7 -1.8001996 4.7457292 0.0369002 7 -0.5442128 -0.9018441 -2.1896024 7 -0.7869165 -0.2972288 -1.0567280 7 -0.4751604 0.9663344 1.4863253 7 -0.1434059 0.5900075 2.7004057 29 0.8751480 1.2602648 -0.0209956 8 -3.9121713 0.9404097 0.0916790 6 -4.7227688 1.9373301 0.7196779 1 -4.8176433 2.8340413 0.0955132 1 -5.7076673 1.4774337 0.8360706 1 -4.3390551 2.2292828 1.7034775 6 -1.5258284 -1.0252996 -4.4067012 1 -0.7365298 -1.7742694 -4.5024203 1 -2.4730279 -1.4627928 -4.7268750 6 -1.3398962 5.6077174 -2.2027724 1 -2.1515056 5.7263252 -2.9263196 1 -1.3101459 6.5063071 -1.5791842 6 -1.2572357 -0.3355815 4.6626813 1 -0.2910348 -0.0524504 5.0868377 1 -2.0462644 0.1580515 5.2346082 6 -1.2072508 0.2479343 -5.1690661 6 0.0034454 0.9183880 -4.9351524 6 -2.1507875 0.8074298 -6.0364239 6 0.2541951 2.1432134 -5.5541798 1 0.7402530 0.4934214 -4.2573866 6 -1.8933874 2.0302958 -6.6655670 1 -3.0914942 0.2908171 -6.2128285 6 -0.6948907 2.7030403 -6.4180478 1 1.1823816 2.6695098 -5.3524562 1 -2.6333178 2.4583090 -7.3361672 1 -0.4985275 3.6615072 -6.8920436 6 -1.4491791 -1.8382583 4.6379720 6 -2.5501031 -2.4240827 5.2709734 6 -0.5270229 -2.6512817 3.9632509 6 -2.7256104 -3.8116744 5.2399194 1 -3.2719176 -1.7967627 5.7883188 6 -0.7056433 -4.0346200 3.9277534 1 0.3248646 -2.1980355 3.4625603 6 -1.8041428 -4.6172564 4.5684746 1 -3.5840194 -4.2582378 5.7348905 1 0.0135868 -4.6569899 3.4016900 1 -1.9400635 -5.6954714 4.5426902 6 -0.0160852 5.3832373 -2.9060569 6 0.1347135 5.7958755 -4.2354779 6 1.0718804 4.8125780 -2.2346013 6 1.3662987 5.6599969 -4.8809363 1 -0.7134331 6.2236985 -4.7641301 6 2.3001282 4.6692226 -2.8813347 1 0.9671759 4.4721547 -1.2082633 6 2.4514497 5.0977774 -4.2046649 1 1.4726306 5.9845830 -5.9136620 1 3.1336985 4.2225277 -2.3517577 1 3.4093214 4.9846208 -4.7040864 7 1.8166039 1.2472758 -1.5721826 16 3.2594458 0.5905712 -1.8072315 8 3.8040790 -0.1959935 -0.6832398 8 2.9232261 -0.1028514 -3.0887653 6 4.5056609 1.8048078 -2.2362147 6 5.2962854 2.3817068 -1.2390238 6 4.6319783 2.2011141 -3.5693870 6 6.2153058 3.3694058 -1.5880057 1 5.1914639 2.0620427 -0.2080555 6 5.5633491 3.1843176 -3.9026504 1 4.0153128 1.7397397 -4.3330741 6 6.3628379 3.7878837 -2.9208320 1 6.8314361 3.8218350 -0.8149160 1 5.6653935 3.4896539 -4.9406896 6 7.3459847 4.8749763 -3.2761330 1 8.2985793 4.7396597 -2.7505800 1 7.5482963 4.8999027 -4.3521829 1 6.9553096 5.8601385 -2.9870375 17 2.3449138 2.7850423 0.7007446 Energy of First State: -3219.9931183300 Energy of Second State: -3219.9931170500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001866 (0.000700) NO RMS Gradient El.: 0.000495 (0.000500) YES Max Change of X: 0.000785 (0.004000) YES RMS Change of X: 0.000230 (0.002500) YES Difference in E: 0.000001 (0.000050) YES Overall Effective Gradient: 1 0.00000552 0.00017397 -0.00072112 2 0.00038147 0.00055934 0.00088099 3 0.00082177 -0.00032466 0.00135300 4 0.00006454 -0.00006498 0.00035325 5 0.00008367 -0.00012968 -0.00059068 6 0.00015438 0.00038984 0.00044279 7 0.00013612 0.00018797 0.00021570 8 -0.00007809 0.00002858 0.00001481 9 0.00028647 0.00016092 -0.00046385 10 0.00038934 -0.00000308 -0.00034589 11 0.00018222 0.00056658 -0.00031659 12 0.00025005 0.00048734 -0.00008086 13 -0.00034761 -0.00006149 -0.00077236 14 -0.00015167 0.00015455 0.00038159 15 -0.00003775 0.00024759 0.00049010 16 0.00028831 -0.00053362 -0.00042967 17 -0.00027647 0.00043807 0.00045339 18 -0.00009849 0.00005135 0.00033001 19 -0.00006387 0.00036135 0.00016964 20 0.00008569 0.00022666 -0.00007116 21 0.00053582 -0.00011360 -0.00019945 22 -0.00023163 0.00021327 0.00015006 23 -0.00034927 -0.00021964 -0.00016462 24 -0.00020533 -0.00019742 -0.00048353 25 0.00008567 -0.00029783 -0.00050715 26 -0.00045431 -0.00083523 0.00033998 27 0.00021302 0.00010004 -0.00003391 28 0.00074891 0.00022585 0.00016411 29 -0.00013154 0.00023149 0.00024386 30 -0.00019339 0.00003908 0.00022852 31 0.00009758 0.00008005 0.00000816 32 -0.00060440 -0.00019560 0.00033275 33 -0.00018297 0.00017776 0.00025181 34 -0.00033666 -0.00007657 0.00009089 35 0.00089717 0.00068219 -0.00032880 36 -0.00070881 0.00006530 -0.00075796 37 0.00002777 -0.00073874 0.00042090 38 0.00045408 -0.00015126 0.00023577 39 0.00056798 -0.00004851 0.00000726 40 -0.00051175 0.00056481 -0.00048064 41 -0.00005968 -0.00009303 0.00008563 42 -0.00030513 -0.00015874 0.00008396 43 -0.00017617 -0.00004600 -0.00046881 44 0.00023820 -0.00021712 0.00045876 45 -0.00004347 0.00046961 -0.00026680 46 -0.00065297 -0.00041057 0.00049034 47 0.00016347 0.00125637 0.00005775 48 0.00091288 0.00108828 -0.00042068 49 0.00001959 -0.00143381 -0.00022358 50 -0.00013410 -0.00028377 -0.00020329 51 -0.00141808 -0.00133171 0.00069447 52 -0.00049526 -0.00030459 0.00010589 53 0.00065092 0.00130133 -0.00027638 54 -0.00025782 -0.00003369 -0.00002605 55 0.00026209 -0.00002450 -0.00027318 56 0.00005457 -0.00041722 0.00014753 57 0.00060912 -0.00057184 0.00110161 58 0.00013329 0.00039704 -0.00120851 59 -0.00096452 0.00022448 -0.00047225 60 0.00067737 -0.00067846 0.00146321 61 0.00016699 -0.00048179 0.00043842 62 0.00120235 -0.00103021 0.00139610 63 0.00018345 -0.00013008 -0.00018152 64 -0.00102027 0.00104317 -0.00186615 65 -0.00004116 0.00031949 -0.00089721 66 -0.00058066 0.00020157 -0.00014423 67 -0.00006163 0.00011752 0.00004444 68 0.00032693 -0.00030033 0.00024070 69 -0.00010881 0.00026748 -0.00032030 70 -0.00027553 0.00030157 -0.00003577 71 0.00070590 -0.00021899 -0.00037995 72 0.00019392 0.00027065 0.00027932 73 -0.00000584 -0.00009785 -0.00095444 74 -0.00083968 -0.00024868 -0.00003740 75 0.00039602 -0.00004846 0.00093892 76 -0.00030406 0.00013469 0.00066682 77 0.00010419 -0.00009695 -0.00126680 78 -0.00035877 -0.00044074 -0.00026613 79 0.00054318 0.00047865 -0.00033976 80 -0.00018039 0.00006296 -0.00012856 81 -0.00074537 0.00022510 0.00040219 82 -0.00022689 -0.00093247 0.00022606 83 0.00024631 0.00000148 0.00000077 84 0.00014583 -0.00004873 -0.00029372 85 -0.00043217 0.00009787 0.00026755 86 -0.00004166 -0.00060103 0.00054993 Difference Gradient: (RMS * DE: 0.006427) 1 -0.00062908 0.00088210 0.00063153 2 -0.00128774 0.00268684 0.00086864 3 -0.00066303 0.00021085 0.00060507 4 0.00007164 0.00002087 -0.00022103 5 0.00006961 0.00000833 -0.00005149 6 -0.00002253 0.00006095 -0.00005571 7 0.00104986 -0.00025477 0.00170651 8 -0.00012142 -0.00017021 0.00036514 9 -0.00012063 -0.00023889 -0.00026103 10 -0.00000707 -0.00002670 -0.00001741 11 0.00052764 0.00001903 -0.00069402 12 0.00002411 -0.00008918 0.00005027 13 0.00208317 -0.00070453 0.00247078 14 -0.00004121 0.00008075 0.00004469 15 -0.00020742 -0.00040471 0.00004260 16 0.00185059 -0.00167467 -0.00698245 17 0.00674293 0.00659204 0.00242458 18 -0.00128912 0.00352215 0.00282889 19 -0.00027548 0.00003366 0.00117614 20 -0.03973058 -0.03129417 0.02042832 21 0.00050556 -0.00044815 -0.00033532 22 -0.00016076 0.00031631 0.00013565 23 0.00002821 -0.00006246 -0.00000175 24 0.00006080 -0.00004420 -0.00003224 25 0.00001254 -0.00004214 -0.00005360 26 0.00034175 -0.00062653 -0.00102698 27 -0.00001014 0.00001369 0.00007288 28 0.00000353 0.00001211 0.00024094 29 0.00003454 0.00005755 -0.00003212 30 -0.00000846 -0.00000866 0.00000480 31 0.00002310 -0.00002465 0.00000211 32 0.00008869 -0.00013544 0.00015106 33 -0.00000964 0.00002388 -0.00003418 34 -0.00000677 0.00004226 -0.00008207 35 -0.00006603 0.00032250 0.00012157 36 0.00019248 -0.00029285 0.00043224 37 -0.00027009 0.00001959 -0.00001610 38 -0.00013169 0.00000743 -0.00014622 39 0.00072263 -0.00001375 0.00013295 40 -0.00009277 -0.00013238 -0.00000774 41 -0.00002295 0.00002081 -0.00001264 42 0.00011746 -0.00001417 0.00009290 43 -0.00001988 -0.00003367 0.00002189 44 0.00000765 -0.00002835 -0.00000074 45 -0.00001359 0.00000079 -0.00001409 46 -0.00001565 -0.00002245 -0.00003734 47 -0.00001487 0.00001460 0.00000446 48 -0.00001543 0.00001401 -0.00002012 49 0.00000394 0.00000269 -0.00000473 50 0.00000684 -0.00000289 0.00000194 51 -0.00000831 -0.00001007 -0.00001380 52 0.00003160 0.00000439 0.00002888 53 0.00000010 -0.00000166 -0.00000672 54 0.00000501 0.00000335 0.00000223 55 0.00000642 -0.00000415 0.00000979 56 0.00000314 0.00000173 0.00000381 57 -0.00000330 0.00005479 -0.00036840 58 -0.00017427 -0.00001721 0.00015478 59 -0.00023073 -0.00020740 0.00033952 60 0.00018708 -0.00004866 -0.00003241 61 0.00001343 0.00001734 -0.00002342 62 -0.00008087 -0.00013098 -0.00017099 63 0.00043370 -0.00019412 0.00033425 64 -0.00002067 -0.00003355 -0.00012454 65 0.00000416 0.00000423 0.00000787 66 -0.00008214 0.00023370 0.00022182 67 -0.00000008 0.00004283 -0.00006975 68 -0.00790699 0.04558156 -0.01775015 69 0.02022981 -0.03076217 -0.03711998 70 -0.00030712 -0.00185037 0.00417776 71 0.01773831 -0.02094716 -0.00188033 72 -0.01128591 0.00812222 0.00569976 73 0.00177911 0.00250962 0.00224216 74 -0.00195529 0.00049185 -0.00269402 75 0.00002299 -0.00299907 0.00262377 76 -0.00119063 0.00076900 0.00003290 77 0.00054608 -0.00224257 -0.00128837 78 -0.00108625 0.00037462 0.00048165 79 0.00012743 0.00084690 -0.00109309 80 -0.00004409 -0.00031119 -0.00014385 81 -0.00005874 -0.00024533 0.00022452 82 -0.00036161 -0.00030142 -0.00037490 83 -0.00031238 -0.00019091 0.00021251 84 -0.00021663 -0.00008703 0.00012460 85 -0.00024239 -0.00020445 0.00025088 86 0.01512477 0.02353611 0.02106390 Parallel Gradient: (RMS: 0.000495) 1 0.00000541 0.00017413 -0.00072101 2 0.00038124 0.00055982 0.00088115 3 0.00082165 -0.00032462 0.00135311 4 0.00006455 -0.00006498 0.00035321 5 0.00008368 -0.00012968 -0.00059069 6 0.00015438 0.00038985 0.00044278 7 0.00013631 0.00018792 0.00021601 8 -0.00007811 0.00002855 0.00001487 9 0.00028645 0.00016088 -0.00046390 10 0.00038934 -0.00000308 -0.00034589 11 0.00018231 0.00056659 -0.00031672 12 0.00025006 0.00048733 -0.00008085 13 -0.00034723 -0.00006162 -0.00077192 14 -0.00015167 0.00015457 0.00038160 15 -0.00003779 0.00024752 0.00049010 16 0.00028865 -0.00053392 -0.00043092 17 -0.00027526 0.00043925 0.00045383 18 -0.00009872 0.00005198 0.00033052 19 -0.00006392 0.00036136 0.00016985 20 0.00007857 0.00022105 -0.00006750 21 0.00053591 -0.00011368 -0.00019951 22 -0.00023166 0.00021332 0.00015008 23 -0.00034926 -0.00021965 -0.00016462 24 -0.00020532 -0.00019742 -0.00048354 25 0.00008567 -0.00029783 -0.00050716 26 -0.00045425 -0.00083534 0.00033979 27 0.00021302 0.00010004 -0.00003390 28 0.00074891 0.00022585 0.00016416 29 -0.00013153 0.00023150 0.00024386 30 -0.00019339 0.00003908 0.00022852 31 0.00009759 0.00008004 0.00000816 32 -0.00060439 -0.00019562 0.00033278 33 -0.00018297 0.00017776 0.00025180 34 -0.00033666 -0.00007656 0.00009087 35 0.00089715 0.00068225 -0.00032878 36 -0.00070878 0.00006525 -0.00075788 37 0.00002772 -0.00073874 0.00042090 38 0.00045405 -0.00015125 0.00023575 39 0.00056811 -0.00004851 0.00000729 40 -0.00051176 0.00056478 -0.00048064 41 -0.00005968 -0.00009303 0.00008563 42 -0.00030511 -0.00015875 0.00008398 43 -0.00017617 -0.00004600 -0.00046881 44 0.00023820 -0.00021712 0.00045876 45 -0.00004347 0.00046962 -0.00026681 46 -0.00065297 -0.00041058 0.00049033 47 0.00016347 0.00125638 0.00005775 48 0.00091288 0.00108828 -0.00042068 49 0.00001959 -0.00143381 -0.00022358 50 -0.00013410 -0.00028377 -0.00020329 51 -0.00141808 -0.00133171 0.00069446 52 -0.00049525 -0.00030459 0.00010590 53 0.00065092 0.00130133 -0.00027638 54 -0.00025782 -0.00003369 -0.00002605 55 0.00026209 -0.00002450 -0.00027318 56 0.00005457 -0.00041722 0.00014753 57 0.00060912 -0.00057183 0.00110155 58 0.00013326 0.00039704 -0.00120848 59 -0.00096457 0.00022444 -0.00047219 60 0.00067740 -0.00067847 0.00146321 61 0.00016699 -0.00048179 0.00043842 62 0.00120233 -0.00103024 0.00139607 63 0.00018353 -0.00013011 -0.00018146 64 -0.00102028 0.00104316 -0.00186618 65 -0.00004116 0.00031949 -0.00089720 66 -0.00058068 0.00020162 -0.00014419 67 -0.00006163 0.00011752 0.00004443 68 0.00032551 -0.00029216 0.00023752 69 -0.00010518 0.00026197 -0.00032696 70 -0.00027558 0.00030124 -0.00003502 71 0.00070908 -0.00022274 -0.00038028 72 0.00019190 0.00027211 0.00028034 73 -0.00000552 -0.00009740 -0.00095404 74 -0.00084003 -0.00024859 -0.00003789 75 0.00039603 -0.00004900 0.00093939 76 -0.00030428 0.00013483 0.00066683 77 0.00010429 -0.00009736 -0.00126703 78 -0.00035896 -0.00044067 -0.00026605 79 0.00054320 0.00047880 -0.00033996 80 -0.00018040 0.00006290 -0.00012859 81 -0.00074538 0.00022506 0.00040223 82 -0.00022696 -0.00093252 0.00022599 83 0.00024625 0.00000145 0.00000081 84 0.00014579 -0.00004875 -0.00029370 85 -0.00043222 0.00009783 0.00026760 86 -0.00003895 -0.00059681 0.00055371 Geometry at Step 2 6 -2.5097316 1.1953250 -0.0005148 6 -2.0136355 0.2877641 -1.1044948 6 -1.8217419 0.8415794 1.3053472 6 -2.1705857 2.6339786 -0.3508956 6 -1.9090083 3.2159283 -1.5769138 1 -1.8325455 2.8243046 -2.5784748 6 -2.5651830 0.0213145 -2.3401398 1 -3.4969467 0.3031282 -2.8048220 6 -2.3459529 0.3542339 2.4772517 1 -3.3499914 0.0990199 2.7747911 7 -1.2771693 0.2275648 3.3036801 7 -1.6923184 4.5190130 -1.2913756 7 -1.6189488 -0.7175212 -2.9725906 7 -2.0907432 3.6073437 0.6063510 7 -1.8001888 4.7455803 0.0365851 7 -0.5439783 -0.9016209 -2.1894816 7 -0.7870456 -0.2973228 -1.0566535 7 -0.4752437 0.9662272 1.4861252 7 -0.1434295 0.5897210 2.7001059 29 0.8751907 1.2600809 -0.0209362 8 -3.9124248 0.9402720 0.0917375 6 -4.7226802 1.9375053 0.7198659 1 -4.8172959 2.8341467 0.0957196 1 -5.7073530 1.4776310 0.8365143 1 -4.3392761 2.2294968 1.7037268 6 -1.5259770 -1.0252683 -4.4068224 1 -0.7367844 -1.7742424 -4.5023265 1 -2.4733686 -1.4628314 -4.7269040 6 -1.3398774 5.6075750 -2.2028544 1 -2.1512901 5.7262721 -2.9264890 1 -1.3102328 6.5061573 -1.5792644 6 -1.2569183 -0.3355633 4.6624399 1 -0.2906914 -0.0525604 5.0867048 1 -2.0458888 0.1580605 5.2345115 6 -1.2076221 0.2481143 -5.1689193 6 0.0035747 0.9184729 -4.9348598 6 -2.1507750 0.8077682 -6.0365996 6 0.2541907 2.1431359 -5.5540344 1 0.7398594 0.4934269 -4.2573019 6 -1.8933063 2.0301629 -6.6655745 1 -3.0913540 0.2909931 -6.2129187 6 -0.6947555 2.7028293 -6.4180172 1 1.1823754 2.6694859 -5.3520678 1 -2.6332786 2.4583363 -7.3363361 1 -0.4984654 3.6612926 -6.8919082 6 -1.4489652 -1.8380083 4.6377741 6 -2.5500731 -2.4242974 5.2708685 6 -0.5272667 -2.6514998 3.9633064 6 -2.7254312 -3.8112646 5.2399223 1 -3.2716970 -1.7966066 5.7884462 6 -0.7052877 -4.0342332 3.9276585 1 0.3250556 -2.1978908 3.4626285 6 -1.8042865 -4.6176489 4.5685185 1 -3.5838460 -4.2581820 5.7349586 1 0.0135305 -4.6570469 3.4018113 1 -1.9401740 -5.6953274 4.5425593 6 -0.0162904 5.3833714 -2.9064155 6 0.1345320 5.7958145 -4.2352235 6 1.0721327 4.8126497 -2.2342907 6 1.3660649 5.6601109 -4.8811325 1 -0.7135294 6.2241102 -4.7644567 6 2.2997664 4.6696152 -2.8816581 1 0.9670454 4.4722379 -1.2080603 6 2.4517651 5.0974327 -4.2042079 1 1.4726878 5.9843933 -5.9131568 1 3.1337970 4.2225829 -2.3519432 1 3.4095345 4.9844577 -4.7040900 7 1.8163623 1.2474704 -1.5725268 16 3.2593177 0.5904047 -1.8067926 8 3.8044476 -0.1963217 -0.6831680 8 2.9225289 -0.1025580 -3.0883739 6 4.5054958 1.8044846 -2.2362219 6 5.2961141 2.3818396 -1.2389230 6 4.6327628 2.2010431 -3.5691887 6 6.2150764 3.3695523 -1.5883067 1 5.1917367 2.0617927 -0.2083286 6 5.5632668 3.1848889 -3.9021558 1 4.0156608 1.7402150 -4.3327733 6 6.3629544 3.7878990 -2.9207039 1 6.8314457 3.8216667 -0.8150741 1 5.6660870 3.4892933 -4.9406793 6 7.3458343 4.8749989 -3.2761071 1 8.2983022 4.7396955 -2.7506191 1 7.5482031 4.9000085 -4.3520447 1 6.9556505 5.8603738 -2.9872380 17 2.3449345 2.7855613 0.7001995 Energy of First State: -3219.9931263400 Energy of Second State: -3219.9931061000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001034 (0.000700) NO RMS Gradient El.: 0.000253 (0.000500) YES Max Change of X: 0.001311 (0.004000) YES RMS Change of X: 0.000371 (0.002500) YES Difference in E: 0.000020 (0.000050) YES Overall Effective Gradient: 1 -0.00003663 0.00010997 -0.00027562 2 0.00042525 0.00036963 0.00054459 3 0.00066873 -0.00003367 0.00039785 4 0.00011199 0.00019511 -0.00014250 5 0.00012790 0.00021970 0.00027892 6 0.00016920 0.00031159 0.00021308 7 0.00038098 0.00003909 0.00009934 8 -0.00031274 0.00015169 -0.00002913 9 -0.00022165 -0.00001342 0.00011133 10 0.00030004 -0.00002563 -0.00032401 11 0.00019246 0.00032954 -0.00021391 12 0.00008119 0.00003263 -0.00019045 13 -0.00027884 -0.00005556 -0.00058556 14 -0.00005598 0.00016365 0.00041740 15 -0.00007236 0.00020912 0.00034224 16 0.00036054 -0.00031399 -0.00015997 17 -0.00027696 0.00028858 0.00038460 18 0.00025432 0.00009970 0.00038196 19 0.00013383 0.00039477 0.00018264 20 0.00021790 0.00022291 -0.00005339 21 0.00048379 -0.00027093 -0.00030219 22 -0.00031068 0.00032214 0.00015727 23 -0.00029467 -0.00028099 -0.00010420 24 0.00004704 -0.00016551 -0.00044222 25 -0.00005986 -0.00027379 -0.00052607 26 -0.00025937 -0.00082986 0.00021642 27 0.00011392 0.00015734 0.00009550 28 0.00057355 0.00014908 0.00007999 29 -0.00002014 0.00021237 0.00034773 30 -0.00006314 0.00002727 0.00025704 31 0.00009076 0.00010479 -0.00002823 32 -0.00051747 -0.00019136 0.00017179 33 -0.00016424 0.00015139 0.00033620 34 -0.00035814 -0.00007337 0.00011143 35 0.00018485 0.00046359 -0.00033248 36 0.00036125 0.00024787 -0.00032138 37 0.00015938 -0.00001067 -0.00001742 38 0.00020591 -0.00025416 0.00014440 39 0.00015997 0.00013400 -0.00034308 40 -0.00049427 -0.00013349 -0.00002734 41 0.00002681 -0.00010058 0.00013410 42 -0.00020901 -0.00021715 0.00010803 43 -0.00010543 -0.00003329 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-0.00011466 0.00025910 -0.00004844 71 0.00062296 0.00003744 -0.00022264 72 -0.00027804 -0.00014448 -0.00019777 73 0.00007882 0.00001810 -0.00026072 74 -0.00009458 -0.00007700 -0.00004817 75 0.00027398 0.00016407 0.00000820 76 -0.00026676 0.00013798 0.00028675 77 -0.00008354 0.00024033 -0.00036082 78 -0.00039449 -0.00035991 -0.00013000 79 0.00054998 -0.00000993 -0.00017744 80 -0.00010475 0.00008020 -0.00004326 81 -0.00062185 0.00021368 0.00004787 82 -0.00034056 -0.00103397 0.00020456 83 0.00006758 0.00002259 -0.00007292 84 0.00013332 0.00000618 -0.00016700 85 -0.00031494 0.00009851 0.00020183 86 -0.00004634 -0.00062700 0.00050637 Difference Gradient: (RMS * DE: 0.006428) 1 -0.00063131 0.00088330 0.00063026 2 -0.00128907 0.00268813 0.00087029 3 -0.00066479 0.00021346 0.00060056 4 0.00007161 0.00002084 -0.00022073 5 0.00006967 0.00000858 -0.00005171 6 -0.00002247 0.00006100 -0.00005584 7 0.00104991 -0.00025499 0.00170735 8 -0.00012144 -0.00017006 0.00036527 9 -0.00011777 -0.00023874 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0.00037724 0.00054706 3 0.00066685 -0.00003307 0.00039955 4 0.00011219 0.00019517 -0.00014313 5 0.00012810 0.00021972 0.00027878 6 0.00016914 0.00031177 0.00021292 7 0.00038395 0.00003837 0.00010418 8 -0.00031309 0.00015120 -0.00002810 9 -0.00022198 -0.00001409 0.00011059 10 0.00030002 -0.00002571 -0.00032406 11 0.00019397 0.00032960 -0.00021589 12 0.00008126 0.00003238 -0.00019031 13 -0.00027293 -0.00005755 -0.00057855 14 -0.00005610 0.00016388 0.00041753 15 -0.00007295 0.00020797 0.00034236 16 0.00036580 -0.00031873 -0.00017976 17 -0.00025785 0.00030727 0.00039148 18 0.00025066 0.00010970 0.00038998 19 0.00013306 0.00039487 0.00018598 20 0.00010538 0.00013415 0.00000446 21 0.00048522 -0.00027220 -0.00030314 22 -0.00031113 0.00032304 0.00015766 23 -0.00029459 -0.00028117 -0.00010421 24 0.00004721 -0.00016564 -0.00044231 25 -0.00005982 -0.00027391 -0.00052622 26 -0.00025840 -0.00083163 0.00021351 27 0.00011389 0.00015738 0.00009571 28 0.00057356 0.00014911 0.00008067 29 -0.00002004 0.00021253 0.00034764 30 -0.00006316 0.00002724 0.00025706 31 0.00009082 0.00010472 -0.00002822 32 -0.00051721 -0.00019174 0.00017223 33 -0.00016427 0.00015146 0.00033610 34 -0.00035816 -0.00007325 0.00011119 35 0.00018466 0.00046450 -0.00033214 36 0.00036179 0.00024704 -0.00032015 37 0.00015861 -0.00001061 -0.00001747 38 0.00020554 -0.00025414 0.00014398 39 0.00016202 0.00013396 -0.00034270 40 -0.00049453 -0.00013386 -0.00002736 41 0.00002674 -0.00010052 0.00013407 42 -0.00020868 -0.00021719 0.00010830 43 -0.00010549 -0.00003338 -0.00040753 44 0.00006050 -0.00012831 0.00032017 45 -0.00007603 0.00040754 -0.00022356 46 0.00002593 0.00022206 0.00007415 47 -0.00023126 -0.00021116 0.00009312 48 -0.00015076 -0.00017445 0.00006123 49 0.00023961 0.00007870 -0.00017033 50 -0.00024214 -0.00008948 -0.00009170 51 -0.00011621 0.00030466 0.00009252 52 -0.00005233 -0.00002854 -0.00012729 53 -0.00018889 -0.00043830 0.00007857 54 -0.00037610 -0.00021011 0.00003457 55 0.00006401 -0.00007267 -0.00015714 56 0.00014254 0.00020582 0.00013158 57 -0.00009284 0.00013559 -0.00043246 58 0.00015837 -0.00012750 0.00020672 59 0.00030164 -0.00035943 0.00032104 60 -0.00020664 0.00019548 -0.00026483 61 -0.00013195 -0.00025087 0.00011068 62 -0.00005535 -0.00001951 -0.00024897 63 0.00008666 -0.00011328 -0.00021591 64 0.00016514 -0.00008683 0.00019090 65 -0.00005764 0.00003312 -0.00004743 66 -0.00005601 -0.00007760 0.00013295 67 0.00002858 0.00016393 -0.00013620 68 0.00013580 -0.00019403 -0.00006995 69 -0.00012599 0.00002053 -0.00003081 70 -0.00011550 0.00025388 -0.00003655 71 0.00067334 -0.00002207 -0.00022798 72 -0.00030997 -0.00012150 -0.00018162 73 0.00008387 0.00002520 -0.00025440 74 -0.00010012 -0.00007560 -0.00005579 75 0.00027405 0.00015560 0.00001563 76 -0.00027013 0.00014015 0.00028685 77 -0.00008199 0.00023398 -0.00036447 78 -0.00039756 -0.00035885 -0.00012864 79 0.00055034 -0.00000753 -0.00018053 80 -0.00010487 0.00007932 -0.00004367 81 -0.00062202 0.00021299 0.00004850 82 -0.00034158 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-4.2579247 5.7350065 1 0.0134505 -4.6570555 3.4020564 1 -1.9404330 -5.6954164 4.5423025 6 -0.0163460 5.3833062 -2.9062572 6 0.1341841 5.7959307 -4.2353237 6 1.0719868 4.8131126 -2.2342879 6 1.3660919 5.6599450 -4.8808579 1 -0.7134962 6.2247644 -4.7648837 6 2.2995921 4.6699289 -2.8815695 1 0.9668383 4.4724212 -1.2076412 6 2.4518139 5.0972791 -4.2041652 1 1.4728045 5.9841863 -5.9126518 1 3.1338622 4.2227618 -2.3523235 1 3.4097621 4.9841253 -4.7039606 7 1.8159765 1.2479551 -1.5728922 16 3.2593069 0.5901480 -1.8063746 8 3.8049610 -0.1969133 -0.6830405 8 2.9212175 -0.1022683 -3.0877520 6 4.5055832 1.8042662 -2.2359958 6 5.2958267 2.3819699 -1.2387358 6 4.6336701 2.2009792 -3.5689042 6 6.2146120 3.3695741 -1.5885132 1 5.1922658 2.0613792 -0.2088085 6 5.5632610 3.1853605 -3.9014442 1 4.0163913 1.7410568 -4.3323285 6 6.3626934 3.7880170 -2.9204443 1 6.8315205 3.8213946 -0.8152553 1 5.6673854 3.4886889 -4.9406353 6 7.3459189 4.8758069 -3.2762214 1 8.2979407 4.7397195 -2.7506003 1 7.5479912 4.9001255 -4.3517734 1 6.9562850 5.8605944 -2.9876239 17 2.3449953 2.7866742 0.6991560 Energy of First State: -3219.9931362900 Energy of Second State: -3219.9931199000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001140 (0.000700) NO RMS Gradient El.: 0.000316 (0.000500) YES Max Change of X: 0.001337 (0.004000) YES RMS Change of X: 0.000353 (0.002500) YES Difference in E: 0.000016 (0.000050) YES Overall Effective Gradient: 1 0.00038789 0.00019623 0.00065360 2 0.00011037 -0.00018272 -0.00080207 3 -0.00039065 0.00030248 -0.00078161 4 -0.00004785 0.00019526 0.00035903 5 0.00026153 0.00026923 0.00008735 6 0.00015626 0.00027466 0.00023598 7 -0.00022646 0.00018466 -0.00036913 8 0.00007072 0.00012395 0.00027478 9 0.00072666 0.00026059 -0.00001389 10 -0.00048030 -0.00023600 -0.00004520 11 -0.00029813 -0.00027569 0.00061525 12 -0.00001595 0.00022142 0.00059473 13 0.00050633 -0.00002289 0.00088025 14 0.00010127 0.00019949 -0.00010934 15 -0.00009773 -0.00001273 -0.00007746 16 -0.00031901 0.00044209 0.00060122 17 0.00053266 -0.00048797 -0.00043096 18 0.00068517 0.00036316 -0.00006711 19 0.00041109 0.00026106 0.00055312 20 0.00027115 0.00012083 -0.00001748 21 -0.00019949 0.00007265 -0.00007446 22 0.00003326 -0.00044324 -0.00058443 23 -0.00022239 -0.00009742 -0.00017012 24 0.00018723 -0.00019624 -0.00030989 25 -0.00009231 -0.00005970 -0.00004005 26 0.00063427 0.00077812 -0.00037351 27 0.00021518 -0.00010268 0.00023455 28 -0.00037697 -0.00037914 -0.00027961 29 0.00010831 -0.00005690 -0.00026989 30 0.00009285 0.00007300 0.00035411 31 0.00009858 0.00028850 0.00013055 32 0.00036009 0.00035274 -0.00012929 33 -0.00049955 0.00001271 0.00032066 34 -0.00044958 -0.00008028 0.00010513 35 -0.00019369 -0.00052801 0.00030282 36 0.00066699 -0.00028638 0.00021784 37 -0.00029721 0.00020030 -0.00039301 38 -0.00021755 0.00036070 -0.00052897 39 -0.00002620 0.00018949 -0.00050895 40 0.00042043 -0.00021475 0.00050195 41 0.00028926 -0.00003448 0.00021548 42 -0.00014268 0.00009235 -0.00012320 43 0.00013665 0.00006083 -0.00028427 44 -0.00043920 0.00007945 -0.00005902 45 -0.00023974 -0.00026515 0.00013137 46 -0.00016929 -0.00002691 0.00002059 47 0.00016236 -0.00019680 -0.00023690 48 -0.00046688 0.00011517 0.00022305 49 -0.00054218 -0.00008966 0.00034155 50 -0.00031294 -0.00004619 -0.00000578 51 0.00045542 -0.00011823 -0.00025850 52 -0.00001628 -0.00000395 -0.00011626 53 -0.00000516 -0.00012969 0.00002170 54 0.00010482 -0.00000497 -0.00023261 55 -0.00030920 0.00018722 0.00010794 56 0.00005662 -0.00015770 0.00010312 57 0.00019459 -0.00021504 0.00035650 58 -0.00038259 0.00005221 -0.00001395 59 0.00007011 0.00012788 -0.00054012 60 0.00018866 0.00006386 -0.00025929 61 -0.00017205 -0.00013696 -0.00001141 62 -0.00034863 0.00011463 -0.00020038 63 0.00001095 -0.00032959 0.00036517 64 0.00013189 -0.00010116 0.00011645 65 -0.00007870 -0.00005783 0.00025400 66 0.00002877 -0.00008521 -0.00000615 67 0.00021649 0.00013701 -0.00018993 68 -0.00036401 -0.00023294 -0.00031059 69 -0.00003992 -0.00016405 0.00001501 70 0.00017644 0.00004440 0.00020131 71 0.00041758 0.00034329 0.00010055 72 -0.00023242 -0.00022398 -0.00011605 73 -0.00005160 0.00008120 0.00035065 74 0.00049945 0.00004233 -0.00049566 75 -0.00019671 -0.00006598 -0.00089521 76 -0.00016399 0.00023688 -0.00042989 77 -0.00028953 0.00041028 0.00107695 78 -0.00016193 -0.00002717 0.00026509 79 -0.00019159 -0.00114034 -0.00008942 80 0.00007304 0.00015499 0.00009099 81 -0.00040919 0.00026728 -0.00051469 82 0.00008441 0.00048420 -0.00025200 83 -0.00022226 -0.00003463 -0.00014205 84 -0.00000464 -0.00002919 0.00034645 85 0.00005985 -0.00067798 -0.00005886 86 0.00000868 -0.00058028 0.00049176 Difference Gradient: (RMS * DE: 0.006428) 1 -0.00063528 0.00088605 0.00062850 2 -0.00129249 0.00269040 0.00087277 3 -0.00066693 0.00021775 0.00059332 4 0.00007139 0.00002162 -0.00022043 5 0.00006990 0.00000879 -0.00005259 6 -0.00002248 0.00006106 -0.00005597 7 0.00104897 -0.00025594 0.00170994 8 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0.00001327 0.00001733 -0.00002358 62 -0.00007988 -0.00013036 -0.00017044 63 0.00043577 -0.00019598 0.00033534 64 -0.00002108 -0.00003299 -0.00012476 65 0.00000409 0.00000424 0.00000770 66 -0.00008218 0.00023153 0.00022120 67 -0.00000019 0.00004255 -0.00006936 68 -0.00803648 0.04567009 -0.01767036 69 0.02006414 -0.03070245 -0.03719095 70 -0.00028536 -0.00182486 0.00421973 71 0.01783203 -0.02106317 -0.00189017 72 -0.01122308 0.00810153 0.00569240 73 0.00178061 0.00249403 0.00221262 74 -0.00195318 0.00048635 -0.00266498 75 0.00002402 -0.00298113 0.00261579 76 -0.00118509 0.00076514 0.00003407 77 0.00055836 -0.00222657 -0.00128799 78 -0.00108044 0.00037306 0.00048204 79 0.00011844 0.00083730 -0.00109058 80 -0.00004401 -0.00030811 -0.00014402 81 -0.00005857 -0.00024122 0.00022438 82 -0.00035940 -0.00029628 -0.00037189 83 -0.00030978 -0.00019015 0.00021085 84 -0.00021509 -0.00008651 0.00012323 85 -0.00023923 -0.00020210 0.00024898 86 0.01508991 0.02351182 0.02106838 Parallel Gradient: (RMS: 0.000316) 1 0.00038643 0.00019826 0.00065504 2 0.00010741 -0.00017655 -0.00080007 3 -0.00039218 0.00030298 -0.00078025 4 -0.00004769 0.00019531 0.00035852 5 0.00026169 0.00026925 0.00008723 6 0.00015621 0.00027480 0.00023585 7 -0.00022405 0.00018407 -0.00036521 8 0.00007044 0.00012356 0.00027562 9 0.00072640 0.00026005 -0.00001450 10 -0.00048032 -0.00023606 -0.00004525 11 -0.00029690 -0.00027563 0.00061363 12 -0.00001590 0.00022121 0.00059485 13 0.00051113 -0.00002450 0.00088596 14 0.00010118 0.00019968 -0.00010924 15 -0.00009821 -0.00001366 -0.00007736 16 -0.00031474 0.00043823 0.00058516 17 0.00054816 -0.00047280 -0.00042537 18 0.00068220 0.00037128 -0.00006061 19 0.00041048 0.00026114 0.00055584 20 0.00018017 0.00004885 0.00002931 21 -0.00019832 0.00007162 -0.00007523 22 0.00003288 -0.00044250 -0.00058412 23 -0.00022233 -0.00009756 -0.00017012 24 0.00018737 -0.00019634 -0.00030996 25 -0.00009229 -0.00005980 -0.00004017 26 0.00063506 0.00077668 -0.00037588 27 0.00021515 -0.00010265 0.00023472 28 -0.00037696 -0.00037911 -0.00027906 29 0.00010840 -0.00005677 -0.00026996 30 0.00009283 0.00007298 0.00035412 31 0.00009863 0.00028845 0.00013056 32 0.00036030 0.00035242 -0.00012893 33 -0.00049957 0.00001276 0.00032058 34 -0.00044959 -0.00008018 0.00010493 35 -0.00019384 -0.00052727 0.00030311 36 0.00066743 -0.00028705 0.00021883 37 -0.00029783 0.00020034 -0.00039305 38 -0.00021785 0.00036072 -0.00052930 39 -0.00002453 0.00018946 -0.00050864 40 0.00042022 -0.00021506 0.00050193 41 0.00028920 -0.00003443 0.00021545 42 -0.00014241 0.00009232 -0.00012299 43 0.00013660 0.00006075 -0.00028422 44 -0.00043918 0.00007938 -0.00005902 45 -0.00023977 -0.00026515 0.00013134 46 -0.00016933 -0.00002697 0.00002050 47 0.00016233 -0.00019677 -0.00023689 48 -0.00046691 0.00011521 0.00022300 49 -0.00054217 -0.00008965 0.00034154 50 -0.00031292 -0.00004620 -0.00000578 51 0.00045540 -0.00011825 -0.00025853 52 -0.00001621 -0.00000394 -0.00011619 53 -0.00000516 -0.00012969 0.00002169 54 0.00010483 -0.00000496 -0.00023261 55 -0.00030919 0.00018721 0.00010796 56 0.00005662 -0.00015770 0.00010313 57 0.00019458 -0.00021492 0.00035565 58 -0.00038299 0.00005217 -0.00001359 59 0.00006958 0.00012740 -0.00053934 60 0.00018909 0.00006375 -0.00025936 61 -0.00017202 -0.00013692 -0.00001146 62 -0.00034881 0.00011433 -0.00020077 63 0.00001195 -0.00033004 0.00036593 64 0.00013184 -0.00010123 0.00011617 65 -0.00007869 -0.00005782 0.00025402 66 0.00002858 -0.00008468 -0.00000564 67 0.00021649 0.00013710 -0.00019009 68 -0.00038245 -0.00012815 -0.00035114 69 0.00000612 -0.00023450 -0.00007033 70 0.00017578 0.00004021 0.00021100 71 0.00045850 0.00029495 0.00009622 72 -0.00025817 -0.00020539 -0.00010299 73 -0.00004751 0.00008692 0.00035572 74 0.00049496 0.00004345 -0.00050177 75 -0.00019665 -0.00007282 -0.00088921 76 -0.00016670 0.00023864 -0.00042981 77 -0.00028825 0.00040517 0.00107399 78 -0.00016441 -0.00002631 0.00026620 79 -0.00019132 -0.00113842 -0.00009192 80 0.00007294 0.00015429 0.00009066 81 -0.00040932 0.00026672 -0.00051417 82 0.00008358 0.00048352 -0.00025285 83 -0.00022297 -0.00003507 -0.00014157 84 -0.00000514 -0.00002938 0.00034674 85 0.00005930 -0.00067844 -0.00005829 86 0.00004331 -0.00052633 0.00054011 Geometry at Step 4 6 -2.5105181 1.1946674 -0.0006609 6 -2.0147631 0.2867798 -1.1050356 6 -1.8230324 0.8413996 1.3048845 6 -2.1709699 2.6333410 -0.3513404 6 -1.9093978 3.2151151 -1.5773869 1 -1.8332471 2.8232290 -2.5790784 6 -2.5655705 0.0205990 -2.3405615 1 -3.4968869 0.3029540 -2.8052034 6 -2.3468987 0.3540692 2.4773304 1 -3.3509799 0.0991698 2.7760484 7 -1.2773090 0.2265092 3.3030261 7 -1.6927086 4.5183095 -1.2920786 7 -1.6184893 -0.7176240 -2.9724152 7 -2.0903648 3.6067847 0.6054970 7 -1.7999965 4.7449832 0.0355032 7 -0.5437479 -0.9010342 -2.1894449 7 -0.7873058 -0.2975726 -1.0567097 7 -0.4762936 0.9656085 1.4851951 7 -0.1439719 0.5883735 2.6988302 29 0.8747889 1.2592929 -0.0207243 8 -3.9135021 0.9403167 0.0923458 6 -4.7220678 1.9377255 0.7204502 1 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4.8761494 -3.2761567 1 8.2977744 4.7397628 -2.7505005 1 7.5478210 4.9002435 -4.3517628 1 6.9567719 5.8612049 -2.9879052 17 2.3450386 2.7879453 0.6979921 Energy of First State: -3219.9931502000 Energy of Second State: -3219.9931500500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000806 (0.000700) NO RMS Gradient El.: 0.000279 (0.000500) YES Max Change of X: 0.002904 (0.004000) YES RMS Change of X: 0.000775 (0.002500) YES Difference in E: 0.000000 (0.000050) YES Overall Effective Gradient: 1 0.00026620 -0.00001766 0.00023365 2 -0.00019027 -0.00003329 -0.00072426 3 0.00026778 0.00035791 -0.00051829 4 0.00002668 0.00029775 0.00005458 5 0.00019620 0.00030023 0.00080564 6 0.00018558 0.00017741 -0.00002584 7 0.00010369 0.00010706 -0.00014174 8 -0.00002397 0.00019425 0.00021950 9 -0.00040091 0.00003990 0.00015587 10 -0.00006070 -0.00012606 -0.00014129 11 0.00034183 -0.00013393 0.00025546 12 -0.00006247 0.00009539 0.00031628 13 0.00041216 -0.00005145 0.00045070 14 0.00009602 0.00004077 -0.00005862 15 -0.00004425 0.00026023 -0.00011286 16 0.00009913 0.00016611 0.00022090 17 0.00037538 -0.00018396 0.00005124 18 0.00030860 0.00028226 0.00019843 19 0.00010867 0.00020520 0.00030236 20 0.00023081 -0.00007232 0.00000472 21 -0.00024215 0.00010572 -0.00004171 22 0.00031779 -0.00053749 -0.00059903 23 -0.00014287 -0.00000119 -0.00024086 24 0.00015553 -0.00029577 -0.00020598 25 -0.00025686 0.00000840 0.00001269 26 0.00045969 0.00069970 -0.00023176 27 0.00020953 -0.00010417 0.00029437 28 -0.00033224 -0.00037599 -0.00026263 29 0.00039561 -0.00001034 0.00018387 30 0.00006528 0.00008070 0.00019066 31 0.00011127 0.00016820 -0.00000131 32 -0.00009650 0.00032665 0.00007487 33 -0.00030583 0.00004662 0.00042535 34 -0.00021901 -0.00019878 -0.00005087 35 -0.00012574 -0.00016076 0.00019802 36 -0.00010953 -0.00000450 -0.00030474 37 0.00031251 0.00002280 0.00012487 38 -0.00020910 0.00009697 -0.00042819 39 0.00031541 -0.00001199 -0.00022469 40 -0.00004839 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67 0.00021830 0.00012809 -0.00016272 68 -0.00062479 -0.00010917 -0.00052489 69 0.00019561 -0.00021742 0.00033150 70 0.00029090 -0.00004674 0.00025072 71 0.00015019 0.00024256 -0.00002982 72 0.00007962 -0.00000312 -0.00013714 73 -0.00036873 0.00010415 -0.00007294 74 0.00048080 -0.00028857 0.00017363 75 -0.00022330 -0.00033064 -0.00013824 76 -0.00009957 0.00022323 -0.00051997 77 -0.00066510 0.00039077 -0.00011474 78 0.00003012 0.00025243 0.00036942 79 0.00029513 -0.00046755 0.00000169 80 -0.00010801 -0.00000897 -0.00032952 81 -0.00027730 0.00013060 0.00002912 82 0.00009568 0.00038569 -0.00022338 83 -0.00035626 -0.00005861 -0.00016346 84 -0.00003985 -0.00000009 0.00032124 85 0.00009205 -0.00068977 -0.00010924 86 0.00011738 -0.00044971 0.00052161 Difference Gradient: (RMS * DE: 0.006425) 1 -0.00064097 0.00088944 0.00062658 2 -0.00129432 0.00269386 0.00087859 3 -0.00067010 0.00022179 0.00058589 4 0.00007182 0.00002137 -0.00022037 5 0.00007029 0.00000993 -0.00005340 6 -0.00002243 0.00006120 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5.6716082 3.4866370 -4.9399351 6 7.3458732 4.8766245 -3.2758796 1 8.2977374 4.7399059 -2.7501692 1 7.5475123 4.9004786 -4.3519568 1 6.9577039 5.8629750 -2.9883894 17 2.3449989 2.7908490 0.6951921 Energy of First State: -3219.9931715300 Energy of Second State: -3219.9931936600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000967 (0.000700) NO RMS Gradient El.: 0.000296 (0.000500) YES Max Change of X: 0.003531 (0.004000) YES RMS Change of X: 0.000899 (0.002500) YES Difference in E: 0.000022 (0.000050) YES Overall Effective Gradient: 1 -0.00012687 -0.00020203 -0.00077998 2 0.00010451 0.00028651 0.00053349 3 0.00028904 -0.00004392 0.00070425 4 0.00005616 -0.00006308 0.00000665 5 0.00021304 0.00006126 0.00012926 6 0.00017970 0.00026010 0.00029875 7 0.00047220 -0.00014730 -0.00019337 8 -0.00006620 0.00026554 0.00009362 9 0.00005384 0.00011491 -0.00004469 10 -0.00004103 -0.00010998 -0.00006545 11 -0.00017627 0.00018155 -0.00074142 12 0.00005291 0.00003698 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0.00069439 66 0.00015280 -0.00008980 -0.00032079 67 0.00031502 0.00008525 -0.00015196 68 -0.00039772 -0.00007103 -0.00087654 69 0.00001993 0.00000452 0.00024572 70 0.00051361 -0.00030864 0.00045700 71 -0.00025363 0.00007656 0.00007353 72 0.00001657 -0.00025076 -0.00010169 73 -0.00050564 0.00023384 0.00013873 74 0.00051195 -0.00022982 0.00041324 75 -0.00001507 -0.00026932 -0.00022341 76 -0.00008826 0.00014250 -0.00066260 77 -0.00049829 0.00020510 0.00012776 78 0.00025496 0.00057694 0.00052231 79 0.00007617 0.00021604 -0.00022064 80 -0.00023825 -0.00025085 -0.00064145 81 -0.00004230 0.00013683 -0.00002988 82 0.00004078 -0.00064928 0.00008598 83 -0.00027641 -0.00006201 -0.00007890 84 -0.00001807 0.00010223 -0.00017479 85 -0.00009430 -0.00000206 -0.00003331 86 0.00032605 -0.00015900 0.00057352 Difference Gradient: (RMS * DE: 0.006418) 1 -0.00065420 0.00089655 0.00062181 2 -0.00129871 0.00269896 0.00089434 3 -0.00067641 0.00023046 0.00056847 4 0.00007317 0.00002030 -0.00022024 5 0.00007140 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0.00015223 59 -0.00023631 -0.00021111 0.00034408 60 0.00018550 -0.00004802 -0.00003242 61 0.00001288 0.00001742 -0.00002409 62 -0.00007850 -0.00013319 -0.00016725 63 0.00043977 -0.00019918 0.00033581 64 -0.00002237 -0.00003210 -0.00012291 65 0.00000382 0.00000427 0.00000729 66 -0.00008417 0.00022850 0.00022014 67 -0.00000018 0.00004201 -0.00006887 68 -0.00783288 0.04576897 -0.01746304 69 0.01949946 -0.03056248 -0.03722231 70 -0.00020350 -0.00181066 0.00426916 71 0.01791030 -0.02123709 -0.00197590 72 -0.01112566 0.00807702 0.00568532 73 0.00178468 0.00248005 0.00216654 74 -0.00194091 0.00046485 -0.00261659 75 0.00001306 -0.00296280 0.00260654 76 -0.00117681 0.00075743 0.00003341 77 0.00057840 -0.00219766 -0.00127534 78 -0.00107444 0.00037384 0.00048113 79 0.00011793 0.00082001 -0.00110187 80 -0.00004086 -0.00030295 -0.00014365 81 -0.00005763 -0.00023489 0.00022151 82 -0.00036419 -0.00028649 -0.00036877 83 -0.00030736 -0.00018908 0.00020986 84 -0.00021277 -0.00008510 0.00012203 85 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77 0.00010281 0.00022532 -0.00072883 78 0.00031150 0.00067187 0.00033184 79 -0.00025424 0.00067627 0.00008984 80 -0.00017457 -0.00040132 -0.00072865 81 0.00005814 -0.00001129 0.00043818 82 -0.00034626 -0.00068637 -0.00007089 83 0.00017788 -0.00020418 0.00022364 84 -0.00000898 0.00011543 -0.00047953 85 -0.00011800 0.00024576 -0.00004809 86 0.00039779 0.00000053 0.00048050 Geometry at Step 7 6 -2.5141259 1.1927786 -0.0011501 6 -2.0180290 0.2837781 -1.1040835 6 -1.8277587 0.8392524 1.3047595 6 -2.1723446 2.6302957 -0.3538436 6 -1.9121632 3.2114457 -1.5811999 1 -1.8367128 2.8182706 -2.5821724 6 -2.5678152 0.0181113 -2.3403388 1 -3.4969769 0.3009723 -2.8078004 6 -2.3492392 0.3527872 2.4775107 1 -3.3531489 0.1006329 2.7805402 7 -1.2782038 0.2239085 3.3003600 7 -1.6939907 4.5149278 -1.2959335 7 -1.6197711 -0.7177880 -2.9731179 7 -2.0898812 3.6038056 0.6025192 7 -1.7990932 4.7414930 0.0320686 7 -0.5447319 -0.9002678 -2.1908107 7 -0.7891544 -0.2980815 -1.0571570 7 -0.4809772 0.9615497 1.4811182 7 -0.1461319 0.5831795 2.6933500 29 0.8724262 1.2585117 -0.0202216 8 -3.9169830 0.9407816 0.0949815 6 -4.7216083 1.9405718 0.7251652 1 -4.8116915 2.8373449 0.1003505 1 -5.7071473 1.4832654 0.8449146 1 -4.3378690 2.2329467 1.7093648 6 -1.5291553 -1.0243945 -4.4071160 1 -0.7411962 -1.7746752 -4.5049168 1 -2.4779501 -1.4612179 -4.7255628 6 -1.3414093 5.6050757 -2.2056866 1 -2.1505308 5.7248145 -2.9319216 1 -1.3129441 6.5023388 -1.5801024 6 -1.2521671 -0.3364673 4.6596353 1 -0.2835773 -0.0548718 5.0791625 1 -2.0375888 0.1598705 5.2333036 6 -1.2106626 0.2488922 -5.1678336 6 -0.0002020 0.9184278 -4.9302333 6 -2.1515845 0.8092999 -6.0371673 6 0.2537458 2.1424532 -5.5496270 1 0.7342530 0.4919000 -4.2506287 6 -1.8909687 2.0306350 -6.6673440 1 -3.0925147 0.2935490 -6.2161027 6 -0.6920164 2.7019922 -6.4174034 1 1.1814674 2.6685682 -5.3438001 1 -2.6294882 2.4591118 -7.3399704 1 -0.4944339 3.6599931 -6.8909578 6 -1.4463770 -1.8381191 4.6365473 6 -2.5473697 -2.4226006 5.2707801 6 -0.5247774 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1.7438780 -4.3331841 6 6.3609572 3.7937607 -2.9177609 1 6.8327325 3.8199416 -0.8136773 1 5.6782092 3.4831797 -4.9389745 6 7.3459719 4.8792473 -3.2752603 1 8.2980647 4.7405151 -2.7494355 1 7.5468659 4.9007238 -4.3518010 1 6.9600038 5.8669211 -2.9893380 17 2.3439643 2.7977540 0.6873256 Energy of First State: -3219.9931945300 Energy of Second State: -3219.9932003400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.002043 (0.000700) NO RMS Gradient El.: 0.000378 (0.000500) YES Max Change of X: 0.002824 (0.004000) YES RMS Change of X: 0.000672 (0.002500) YES Difference in E: 0.000006 (0.000050) YES Overall Effective Gradient: 1 0.00020444 0.00023767 -0.00079685 2 -0.00010153 0.00020868 0.00053096 3 -0.00031035 -0.00058079 0.00204339 4 0.00012632 -0.00013464 0.00075103 5 0.00011295 -0.00018982 -0.00085905 6 0.00022213 0.00008175 0.00033216 7 -0.00022995 0.00012070 -0.00011246 8 0.00084689 0.00001484 0.00009430 9 0.00155852 0.00051796 -0.00130786 10 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0.00006097 -0.00004001 -0.00024405 64 -0.00018048 0.00018508 -0.00021093 65 -0.00005516 0.00000237 0.00016699 66 0.00023248 -0.00005122 -0.00060732 67 -0.00025920 0.00003994 0.00028496 68 0.00040665 -0.00044551 -0.00009893 69 -0.00035102 0.00010725 -0.00034216 70 0.00018523 -0.00025195 0.00012285 71 -0.00088631 -0.00028313 0.00060171 72 0.00027081 -0.00014360 0.00036964 73 -0.00034840 0.00002226 -0.00046318 74 -0.00026585 0.00014564 0.00085003 75 0.00008383 0.00006875 0.00064714 76 -0.00012056 -0.00011056 0.00031633 77 0.00008845 -0.00046953 -0.00122981 78 0.00023068 0.00057560 -0.00003256 79 -0.00021265 0.00132876 -0.00032992 80 -0.00013286 -0.00058403 -0.00087577 81 0.00017315 -0.00008003 0.00064893 82 -0.00017257 0.00001968 -0.00006505 83 0.00019044 -0.00034682 0.00027818 84 -0.00008994 0.00001754 -0.00053300 85 -0.00001585 0.00014957 -0.00016075 86 0.00036943 0.00007969 0.00031493 Difference Gradient: (RMS * DE: 0.006401) 1 -0.00067467 0.00090998 0.00061734 2 -0.00130646 0.00270911 0.00092447 3 -0.00068866 0.00023828 0.00055138 4 0.00007677 0.00001887 -0.00022111 5 0.00007376 0.00001698 -0.00006128 6 -0.00002233 0.00006215 -0.00005754 7 0.00104824 -0.00027698 0.00172197 8 -0.00012287 -0.00016595 0.00037125 9 -0.00008946 -0.00023006 -0.00027492 10 -0.00000824 -0.00002546 -0.00002420 11 0.00059726 0.00005103 -0.00077713 12 0.00001811 -0.00010218 0.00005645 13 0.00215498 -0.00068805 0.00258681 14 -0.00003874 0.00008185 0.00005646 15 -0.00021201 -0.00041847 0.00004182 16 0.00187948 -0.00164381 -0.00698382 17 0.00683274 0.00675043 0.00239695 18 -0.00129371 0.00359467 0.00291925 19 -0.00025596 0.00001470 0.00126042 20 -0.03958013 -0.03163894 0.02001830 21 0.00053400 -0.00046610 -0.00033794 22 -0.00016995 0.00033339 0.00014252 23 0.00002898 -0.00006597 -0.00000161 24 0.00006377 -0.00004574 -0.00003365 25 0.00001228 -0.00004354 -0.00005462 26 0.00034795 -0.00065351 -0.00105317 27 -0.00001213 0.00001528 0.00007514 28 0.00000392 0.00001242 0.00024766 29 0.00004103 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56 0.00000333 0.00000247 0.00000376 57 0.00000826 0.00005248 -0.00036820 58 -0.00017669 -0.00001496 0.00014808 59 -0.00024393 -0.00021056 0.00034866 60 0.00018251 -0.00004667 -0.00003320 61 0.00001232 0.00001764 -0.00002510 62 -0.00007835 -0.00013732 -0.00016555 63 0.00044649 -0.00020554 0.00033609 64 -0.00002422 -0.00003135 -0.00011955 65 0.00000343 0.00000438 0.00000654 66 -0.00008868 0.00022544 0.00022137 67 0.00000033 0.00004154 -0.00006891 68 -0.00715207 0.04564207 -0.01726857 69 0.01869028 -0.03041591 -0.03726233 70 -0.00012937 -0.00183657 0.00430254 71 0.01793660 -0.02134454 -0.00213879 72 -0.01103715 0.00806616 0.00567377 73 0.00178286 0.00246806 0.00212477 74 -0.00192352 0.00043287 -0.00255990 75 0.00000442 -0.00295193 0.00259852 76 -0.00116836 0.00074873 0.00003056 77 0.00060785 -0.00216462 -0.00125558 78 -0.00106924 0.00037551 0.00047747 79 0.00011148 0.00079720 -0.00112141 80 -0.00003808 -0.00029778 -0.00014409 81 -0.00005709 -0.00022900 0.00021878 82 -0.00037146 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49 0.00025614 0.00037621 -0.00025469 50 0.00000320 -0.00007600 -0.00004667 51 -0.00052285 0.00027583 0.00032110 52 -0.00036575 0.00028604 0.00025592 53 0.00015781 -0.00004456 0.00007122 54 0.00005855 -0.00007334 0.00001161 55 0.00005181 -0.00000206 0.00004756 56 -0.00005468 -0.00001424 -0.00003658 57 -0.00018229 0.00001674 0.00022224 58 -0.00015897 -0.00011481 -0.00012778 59 -0.00018121 0.00006791 0.00017404 60 -0.00027713 -0.00032960 0.00051438 61 0.00017900 0.00015684 -0.00014140 62 0.00022074 -0.00002130 0.00021268 63 0.00006061 -0.00003984 -0.00024433 64 -0.00018046 0.00018510 -0.00021083 65 -0.00005516 0.00000237 0.00016698 66 0.00023255 -0.00005140 -0.00060750 67 -0.00025920 0.00003990 0.00028502 68 0.00041247 -0.00048263 -0.00008489 69 -0.00036623 0.00013199 -0.00031185 70 0.00018534 -0.00025045 0.00011935 71 -0.00090090 -0.00026577 0.00060345 72 0.00027979 -0.00015016 0.00036502 73 -0.00034985 0.00002025 -0.00046491 74 -0.00026428 0.00014529 0.00085211 75 0.00008383 0.00007115 0.00064502 76 -0.00011961 -0.00011117 0.00031630 77 0.00008796 -0.00046777 -0.00122879 78 0.00023154 0.00057529 -0.00003294 79 -0.00021274 0.00132811 -0.00032901 80 -0.00013283 -0.00058379 -0.00087565 81 0.00017319 -0.00007984 0.00064875 82 -0.00017227 0.00001990 -0.00006476 83 0.00019069 -0.00034667 0.00027801 84 -0.00008977 0.00001761 -0.00053310 85 -0.00001567 0.00014973 -0.00016095 86 0.00035743 0.00006051 0.00029776 Geometry at Step 8 6 -2.5150684 1.1922486 -0.0009888 6 -2.0187577 0.2832203 -1.1039330 6 -1.8283555 0.8388760 1.3040475 6 -2.1728554 2.6295266 -0.3547230 6 -1.9129443 3.2106217 -1.5818587 1 -1.8377447 2.8170964 -2.5830780 6 -2.5684670 0.0176159 -2.3400922 1 -3.4976899 0.3003755 -2.8084937 6 -2.3502297 0.3523082 2.4781377 1 -3.3533748 0.1011036 2.7813635 7 -1.2780708 0.2234155 3.2998807 7 -1.6943843 4.5139088 -1.2969786 7 -1.6205534 -0.7179935 -2.9731476 7 -2.0897737 3.6030145 0.6017319 7 -1.7989485 4.7405871 0.0311879 7 -0.5452089 -0.9003907 -2.1910229 7 -0.7897552 -0.2984879 -1.0572718 7 -0.4813559 0.9604068 1.4803429 7 -0.1461816 0.5822866 2.6923013 29 0.8718644 1.2592438 -0.0199165 8 -3.9180222 0.9410355 0.0955553 6 -4.7215514 1.9412595 0.7263856 1 -4.8113255 2.8381037 0.1016445 1 -5.7077476 1.4850048 0.8462766 1 -4.3366283 2.2332249 1.7102102 6 -1.5299098 -1.0243980 -4.4073773 1 -0.7420647 -1.7748260 -4.5057350 1 -2.4788268 -1.4607155 -4.7252697 6 -1.3418350 5.6046996 -2.2064711 1 -2.1508287 5.7243203 -2.9327569 1 -1.3138820 6.5015055 -1.5802586 6 -1.2513845 -0.3365503 4.6591041 1 -0.2821381 -0.0552937 5.0770638 1 -2.0360796 0.1603205 5.2336255 6 -1.2113031 0.2487379 -5.1678103 6 -0.0005349 0.9182662 -4.9293076 6 -2.1518492 0.8094254 -6.0377592 6 0.2533607 2.1425807 -5.5486324 1 0.7328389 0.4918367 -4.2491473 6 -1.8901573 2.0307595 -6.6673132 1 -3.0929152 0.2940002 -6.2167309 6 -0.6916624 2.7020352 -6.4170578 1 1.1811196 2.6682650 -5.3421420 1 -2.6283381 2.4593057 -7.3407729 1 -0.4932040 3.6598921 -6.8909036 6 -1.4457000 -1.8384083 4.6366949 6 -2.5465039 -2.4221625 5.2710106 6 -0.5241121 -2.6518392 3.9625958 6 -2.7234435 -3.8090931 5.2399952 1 -3.2653873 -1.7932990 5.7908381 6 -0.7035180 -4.0347263 3.9267719 1 0.3287812 -2.1973444 3.4642640 6 -1.8038390 -4.6159810 4.5670471 1 -3.5801516 -4.2553448 5.7374231 1 0.0155062 -4.6585178 3.4030533 1 -1.9425254 -5.6934541 4.5395939 6 -0.0166298 5.3842180 -2.9070950 6 0.1349286 5.7974721 -4.2359816 6 1.0712760 4.8157553 -2.2336128 6 1.3667892 5.6595861 -4.8806740 1 -0.7102828 6.2293748 -4.7660482 6 2.2993971 4.6712847 -2.8794386 1 0.9649247 4.4773122 -1.2066444 6 2.4508764 5.0965197 -4.2027763 1 1.4742783 5.9834770 -5.9126253 1 3.1348056 4.2243289 -2.3516784 1 3.4083807 4.9803607 -4.7015477 7 1.8180784 1.2538492 -1.5686507 16 3.2588099 0.5901542 -1.8056575 8 3.8049563 -0.2003482 -0.6852359 8 2.9110652 -0.1024779 -3.0844404 6 4.5061797 1.8047362 -2.2347214 6 5.2976621 2.3807631 -1.2366802 6 4.6352674 2.2024700 -3.5673289 6 6.2131549 3.3725773 -1.5852484 1 5.1979604 2.0562712 -0.2072356 6 5.5679494 3.1844964 -3.8992875 1 4.0210539 1.7434594 -4.3337370 6 6.3611001 3.7939893 -2.9170518 1 6.8331181 3.8203019 -0.8123440 1 5.6800355 3.4821659 -4.9390679 6 7.3462433 4.8800819 -3.2749083 1 8.2980201 4.7410293 -2.7494771 1 7.5467546 4.9007354 -4.3513019 1 6.9606786 5.8680431 -2.9894444 17 2.3432187 2.7997946 0.6845019 Energy of First State: -3219.9932028200 Energy of Second State: -3219.9931955500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001299 (0.000700) NO RMS Gradient El.: 0.000326 (0.000500) YES Max Change of X: 0.002287 (0.004000) YES RMS Change of X: 0.000600 (0.002500) YES Difference in E: 0.000007 (0.000050) YES Overall Effective Gradient: 1 0.00007802 0.00004065 -0.00005844 2 0.00003311 0.00029585 0.00047705 3 0.00013997 0.00029158 -0.00047160 4 0.00021437 -0.00004473 0.00001587 5 0.00003750 0.00018593 0.00018470 6 0.00026762 -0.00010519 -0.00008554 7 0.00050314 -0.00002200 0.00052141 8 0.00039993 0.00011277 -0.00030334 9 -0.00129905 -0.00067864 0.00092214 10 0.00055415 0.00012859 -0.00013532 11 0.00025036 0.00027597 -0.00054549 12 0.00008857 -0.00008626 0.00009176 13 -0.00013793 0.00028413 -0.00014637 14 -0.00009159 -0.00004270 0.00011188 15 0.00008332 0.00015237 0.00025867 16 0.00039822 -0.00004521 -0.00049385 17 0.00029387 0.00037721 0.00012339 18 -0.00042345 -0.00024827 0.00025473 19 -0.00039816 -0.00009251 -0.00045387 20 0.00015876 -0.00039986 -0.00036618 21 -0.00000435 0.00026847 0.00025491 22 0.00029768 -0.00020120 -0.00002731 23 0.00047368 -0.00021313 -0.00043750 24 0.00000981 -0.00061852 -0.00003509 25 -0.00049090 0.00024896 0.00006837 26 0.00016785 0.00030111 0.00011489 27 0.00029074 -0.00009757 -0.00003374 28 0.00035058 0.00005550 0.00024734 29 -0.00008896 0.00035777 0.00006206 30 0.00012066 0.00019482 -0.00019108 31 0.00037312 0.00003694 0.00006915 32 -0.00018045 0.00004036 0.00020228 33 -0.00026565 -0.00006570 0.00019860 34 -0.00008048 0.00001022 -0.00037388 35 -0.00003238 -0.00019614 0.00004818 36 0.00020880 -0.00022752 0.00026329 37 -0.00004076 0.00014819 0.00019441 38 -0.00007137 0.00026866 -0.00040429 39 0.00024216 -0.00019112 -0.00014509 40 0.00061300 -0.00010800 0.00041984 41 -0.00025546 -0.00018456 0.00004079 42 -0.00036432 -0.00030412 -0.00027674 43 0.00008224 -0.00002001 -0.00015669 44 -0.00051968 0.00009514 -0.00011512 45 -0.00017987 0.00025882 -0.00011478 46 -0.00051250 -0.00069140 0.00001188 47 0.00020823 0.00075903 -0.00030970 48 0.00017393 0.00083581 -0.00019388 49 -0.00036605 -0.00047463 0.00004674 50 -0.00007655 -0.00007242 -0.00000838 51 -0.00011319 -0.00075831 -0.00008575 52 -0.00034203 0.00018159 0.00021924 53 0.00013524 0.00022158 -0.00000585 54 0.00026180 0.00007752 -0.00006607 55 -0.00008188 0.00016893 0.00020072 56 -0.00004788 0.00002864 -0.00001579 57 0.00044893 -0.00045176 0.00099267 58 -0.00074921 0.00025130 -0.00044735 59 -0.00019764 0.00038398 -0.00091573 60 0.00044203 -0.00039136 0.00012123 61 0.00054149 -0.00003341 0.00013332 62 -0.00011524 -0.00009857 0.00054796 63 0.00001547 -0.00009983 0.00013921 64 -0.00054235 0.00032746 -0.00023396 65 -0.00016815 0.00002561 0.00011069 66 0.00043456 -0.00013685 -0.00044868 67 -0.00042959 0.00005521 0.00031680 68 0.00013761 -0.00035748 0.00052134 69 0.00026289 -0.00004566 0.00000717 70 -0.00012035 -0.00009275 -0.00017355 71 -0.00098067 -0.00056461 0.00026487 72 0.00002498 0.00000197 0.00003552 73 0.00005374 -0.00036527 0.00077150 74 -0.00047148 0.00031209 -0.00014375 75 -0.00040089 0.00021727 -0.00012446 76 -0.00003221 0.00005701 0.00003572 77 0.00020767 -0.00064987 0.00039020 78 0.00014616 0.00041680 -0.00009320 79 -0.00053071 0.00068658 -0.00042553 80 0.00035244 -0.00032498 -0.00025073 81 0.00022546 0.00001177 -0.00021477 82 0.00055670 0.00053242 -0.00015202 83 -0.00025217 -0.00033313 0.00002631 84 -0.00016382 -0.00004011 -0.00025944 85 0.00006517 0.00023718 -0.00020691 86 0.00019360 -0.00004447 0.00010799 Difference Gradient: (RMS * DE: 0.006396) 1 -0.00067627 0.00091224 0.00061867 2 -0.00130508 0.00270980 0.00093163 3 -0.00069332 0.00023517 0.00055552 4 0.00007835 0.00001763 -0.00022186 5 0.00007421 0.00001770 -0.00006204 6 -0.00002244 0.00006221 -0.00005781 7 0.00104622 -0.00028078 0.00172219 8 -0.00012230 -0.00016515 0.00037181 9 -0.00009072 -0.00022902 -0.00027715 10 -0.00000854 -0.00002532 -0.00002384 11 0.00060103 0.00005086 -0.00077682 12 0.00001786 -0.00010275 0.00005649 13 0.00216247 -0.00068599 0.00259771 14 -0.00003906 0.00008255 0.00005700 15 -0.00021287 -0.00042025 0.00004202 16 0.00187418 -0.00163927 -0.00697935 17 0.00684332 0.00677079 0.00238347 18 -0.00131179 0.00359059 0.00294141 19 -0.00025966 0.00000856 0.00127018 20 -0.03959436 -0.03161564 0.02001607 21 0.00053507 -0.00046739 -0.00033885 22 -0.00017005 0.00033438 0.00014322 23 0.00002895 -0.00006618 -0.00000159 24 0.00006390 -0.00004586 -0.00003379 25 0.00001218 -0.00004363 -0.00005468 26 0.00034839 -0.00065642 -0.00105563 27 -0.00001230 0.00001543 0.00007548 28 0.00000399 0.00001242 0.00024811 29 0.00004156 0.00007039 -0.00004266 30 -0.00001075 -0.00001034 0.00000717 31 0.00002087 -0.00002616 0.00000396 32 0.00010114 -0.00014676 0.00018336 33 -0.00001076 0.00002590 -0.00003579 34 -0.00000702 0.00004662 -0.00009087 35 -0.00006083 0.00033911 0.00013005 36 0.00017686 -0.00029573 0.00043574 37 -0.00027708 0.00001424 -0.00001550 38 -0.00012568 0.00001057 -0.00014646 39 0.00074330 -0.00001146 0.00014287 40 -0.00009139 -0.00013290 -0.00000940 41 -0.00002341 0.00002145 -0.00001282 42 0.00011539 -0.00001776 0.00009365 43 -0.00002172 -0.00003650 0.00002394 44 0.00000740 -0.00002928 -0.00000009 45 -0.00001335 0.00000028 -0.00001345 46 -0.00001659 -0.00002778 -0.00004677 47 -0.00001866 0.00001878 0.00000580 48 -0.00001578 0.00001635 -0.00002077 49 0.00000496 0.00000355 -0.00000420 50 0.00000696 -0.00000346 0.00000170 51 -0.00000724 -0.00001092 -0.00001468 52 0.00003361 0.00000286 0.00002878 53 0.00000035 -0.00000025 -0.00000712 54 0.00000581 0.00000427 0.00000213 55 0.00000619 -0.00000368 0.00001035 56 0.00000334 0.00000250 0.00000375 57 0.00000976 0.00005268 -0.00036921 58 -0.00017728 -0.00001485 0.00014767 59 -0.00024626 -0.00021215 0.00035130 60 0.00018250 -0.00004649 -0.00003346 61 0.00001223 0.00001775 -0.00002542 62 -0.00007953 -0.00014058 -0.00016498 63 0.00044871 -0.00020805 0.00033668 64 -0.00002467 -0.00003129 -0.00011976 65 0.00000338 0.00000443 0.00000638 66 -0.00008954 0.00022496 0.00022292 67 0.00000053 0.00004144 -0.00006904 68 -0.00697769 0.04546914 -0.01729446 69 0.01855180 -0.03041150 -0.03730128 70 -0.00014840 -0.00185029 0.00431270 71 0.01793916 -0.02129120 -0.00216671 72 -0.01101826 0.00807620 0.00566408 73 0.00177397 0.00245665 0.00211357 74 -0.00191908 0.00042286 -0.00254219 75 0.00000967 -0.00294548 0.00259175 76 -0.00116569 0.00074746 0.00003095 77 0.00061515 -0.00215616 -0.00125171 78 -0.00106833 0.00037334 0.00047597 79 0.00010415 0.00079244 -0.00112005 80 -0.00003861 -0.00029695 -0.00014443 81 -0.00005752 -0.00022820 0.00021952 82 -0.00036985 -0.00026544 -0.00036601 83 -0.00030387 -0.00019024 0.00020788 84 -0.00020867 -0.00008385 0.00012038 85 -0.00022652 -0.00019480 0.00024235 86 0.01472998 0.02368754 0.02116435 Parallel Gradient: (RMS: 0.000326) 1 0.00007733 0.00004158 -0.00005781 2 0.00003178 0.00029861 0.00047800 3 0.00013927 0.00029182 -0.00047103 4 0.00021445 -0.00004471 0.00001564 5 0.00003757 0.00018595 0.00018464 6 0.00026759 -0.00010513 -0.00008559 7 0.00050421 -0.00002228 0.00052316 8 0.00039981 0.00011260 -0.00030297 9 -0.00129914 -0.00067888 0.00092185 10 0.00055414 0.00012857 -0.00013535 11 0.00025097 0.00027602 -0.00054628 12 0.00008858 -0.00008636 0.00009182 13 -0.00013573 0.00028343 -0.00014372 14 -0.00009163 -0.00004261 0.00011194 15 0.00008311 0.00015194 0.00025871 16 0.00040013 -0.00004688 -0.00050095 17 0.00030084 0.00038411 0.00012581 18 -0.00042478 -0.00024462 0.00025773 19 -0.00039842 -0.00009250 -0.00045258 20 0.00011846 -0.00043204 -0.00034581 21 -0.00000380 0.00026799 0.00025456 22 0.00029751 -0.00020086 -0.00002716 23 0.00047371 -0.00021320 -0.00043750 24 0.00000988 -0.00061857 -0.00003512 25 -0.00049089 0.00024892 0.00006831 26 0.00016820 0.00030045 0.00011382 27 0.00029073 -0.00009756 -0.00003367 28 0.00035059 0.00005552 0.00024759 29 -0.00008891 0.00035785 0.00006202 30 0.00012065 0.00019481 -0.00019107 31 0.00037314 0.00003692 0.00006916 32 -0.00018035 0.00004021 0.00020247 33 -0.00026566 -0.00006567 0.00019856 34 -0.00008049 0.00001027 -0.00037397 35 -0.00003244 -0.00019580 0.00004831 36 0.00020898 -0.00022782 0.00026373 37 -0.00004104 0.00014821 0.00019440 38 -0.00007150 0.00026867 -0.00040444 39 0.00024292 -0.00019113 -0.00014494 40 0.00061290 -0.00010813 0.00041983 41 -0.00025548 -0.00018453 0.00004078 42 -0.00036420 -0.00030413 -0.00027664 43 0.00008222 -0.00002005 -0.00015667 44 -0.00051967 0.00009511 -0.00011512 45 -0.00017989 0.00025882 -0.00011479 46 -0.00051252 -0.00069143 0.00001183 47 0.00020821 0.00075905 -0.00030969 48 0.00017391 0.00083583 -0.00019390 49 -0.00036604 -0.00047462 0.00004673 50 -0.00007654 -0.00007242 -0.00000838 51 -0.00011319 -0.00075832 -0.00008577 52 -0.00034200 0.00018160 0.00021927 53 0.00013524 0.00022158 -0.00000586 54 0.00026181 0.00007753 -0.00006606 55 -0.00008187 0.00016892 0.00020073 56 -0.00004787 0.00002864 -0.00001578 57 0.00044894 -0.00045171 0.00099230 58 -0.00074939 0.00025129 -0.00044720 59 -0.00019789 0.00038376 -0.00091537 60 0.00044222 -0.00039140 0.00012120 61 0.00054151 -0.00003340 0.00013329 62 -0.00011532 -0.00009871 0.00054779 63 0.00001593 -0.00010004 0.00013955 64 -0.00054237 0.00032743 -0.00023409 65 -0.00016815 0.00002562 0.00011070 66 0.00043447 -0.00013662 -0.00044845 67 -0.00042959 0.00005525 0.00031673 68 0.00013051 -0.00031120 0.00050374 69 0.00028177 -0.00007661 -0.00003080 70 -0.00012050 -0.00009463 -0.00016916 71 -0.00096241 -0.00058628 0.00026267 72 0.00001377 0.00001019 0.00004128 73 0.00005555 -0.00036277 0.00077365 74 -0.00047344 0.00031252 -0.00014634 75 -0.00040088 0.00021427 -0.00012182 76 -0.00003339 0.00005777 0.00003575 77 0.00020830 -0.00065206 0.00038892 78 0.00014507 0.00041718 -0.00009272 79 -0.00053060 0.00068738 -0.00042667 80 0.00035240 -0.00032528 -0.00025088 81 0.00022540 0.00001153 -0.00021454 82 0.00055633 0.00053215 -0.00015240 83 -0.00025247 -0.00033333 0.00002652 84 -0.00016403 -0.00004019 -0.00025932 85 0.00006494 0.00023698 -0.00020666 86 0.00020860 -0.00002036 0.00012953 Geometry at Step 9 6 -2.5158585 1.1918260 -0.0007511 6 -2.0192762 0.2826033 -1.1041605 6 -1.8288472 0.8383705 1.3037535 6 -2.1734546 2.6289390 -0.3554091 6 -1.9135903 3.2098317 -1.5825942 1 -1.8387826 2.8163070 -2.5836848 6 -2.5694074 0.0172900 -2.3402712 1 -3.4986723 0.2997946 -2.8088025 6 -2.3499635 0.3524505 2.4779898 1 -3.3539229 0.1013850 2.7820393 7 -1.2781460 0.2228640 3.3000047 7 -1.6947476 4.5131985 -1.2978522 7 -1.6211559 -0.7183982 -2.9730237 7 -2.0896322 3.6024515 0.6010399 7 -1.7989226 4.7397368 0.0303342 7 -0.5459694 -0.9005084 -2.1907619 7 -0.7904789 -0.2991559 -1.0574965 7 -0.4811425 0.9596942 1.4795744 7 -0.1457935 0.5817617 2.6919278 29 0.8713088 1.2603268 -0.0193664 8 -3.9188191 0.9410430 0.0957755 6 -4.7217941 1.9419709 0.7273788 1 -4.8115659 2.8388633 0.1030476 1 -5.7083374 1.4869374 0.8472735 1 -4.3351038 2.2331578 1.7107396 6 -1.5306605 -1.0246909 -4.4077172 1 -0.7429494 -1.7748734 -4.5063967 1 -2.4797415 -1.4603308 -4.7252263 6 -1.3421594 5.6041598 -2.2072191 1 -2.1512306 5.7237523 -2.9331749 1 -1.3149629 6.5008365 -1.5804164 6 -1.2506357 -0.3366277 4.6585214 1 -0.2808429 -0.0555562 5.0751873 1 -2.0349174 0.1606833 5.2342854 6 -1.2117170 0.2487145 -5.1678473 6 -0.0008620 0.9182475 -4.9287799 6 -2.1521368 0.8093259 -6.0384827 6 0.2530977 2.1425568 -5.5475375 1 0.7314999 0.4919957 -4.2478901 6 -1.8898987 2.0309952 -6.6675430 1 -3.0930193 0.2944954 -6.2172316 6 -0.6912011 2.7023048 -6.4165366 1 1.1807397 2.6680132 -5.3407600 1 -2.6269776 2.4593815 -7.3413063 1 -0.4920329 3.6596742 -6.8908137 6 -1.4448644 -1.8382416 4.6369392 6 -2.5458185 -2.4221759 5.2714239 6 -0.5236209 -2.6521536 3.9628348 6 -2.7232074 -3.8089511 5.2401816 1 -3.2645888 -1.7928172 5.7911148 6 -0.7031177 -4.0347141 3.9265710 1 0.3296810 -2.1978175 3.4640840 6 -1.8038555 -4.6156536 4.5666632 1 -3.5800957 -4.2550055 5.7378203 1 0.0159476 -4.6588698 3.4028835 1 -1.9426775 -5.6932216 4.5393290 6 -0.0165964 5.3844795 -2.9076887 6 0.1357800 5.7977843 -4.2360296 6 1.0712226 4.8158191 -2.2333564 6 1.3671161 5.6599673 -4.8809741 1 -0.7101828 6.2296046 -4.7658752 6 2.2995304 4.6712314 -2.8793310 1 0.9646617 4.4781098 -1.2064957 6 2.4510148 5.0963317 -4.2027075 1 1.4746192 5.9835110 -5.9132943 1 3.1343577 4.2246723 -2.3505540 1 3.4084792 4.9798332 -4.7016210 7 1.8182025 1.2551364 -1.5678717 16 3.2587090 0.5903467 -1.8058470 8 3.8046470 -0.2004322 -0.6854861 8 2.9115608 -0.1019638 -3.0847981 6 4.5061371 1.8052023 -2.2348674 6 5.2982942 2.3805690 -1.2367435 6 4.6355060 2.2023808 -3.5678495 6 6.2134058 3.3728595 -1.5845790 1 5.1987773 2.0557222 -0.2069501 6 5.5684075 3.1848697 -3.8988533 1 4.0211238 1.7425799 -4.3341762 6 6.3616825 3.7934041 -2.9161812 1 6.8331757 3.8209774 -0.8109007 1 5.6811265 3.4814317 -4.9390908 6 7.3460661 4.8802965 -3.2744856 1 8.2981948 4.7417504 -2.7495808 1 7.5468304 4.9007482 -4.3506361 1 6.9610986 5.8686890 -2.9892979 17 2.3423859 2.8013014 0.6822144 Energy of First State: -3219.9932127900 Energy of Second State: -3219.9931994500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001061 (0.000700) NO RMS Gradient El.: 0.000323 (0.000500) YES Max Change of X: 0.002013 (0.004000) YES RMS Change of X: 0.000586 (0.002500) YES Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 -0.00009826 0.00020122 0.00079194 2 0.00087652 -0.00019182 -0.00001121 3 -0.00104516 -0.00000986 -0.00048876 4 0.00011093 0.00009005 -0.00030267 5 0.00008067 0.00002284 0.00007400 6 0.00025275 -0.00003209 0.00009693 7 0.00002704 0.00017566 0.00033960 8 0.00035219 0.00010345 -0.00034831 9 0.00046626 0.00005505 -0.00012239 10 -0.00061786 -0.00018033 0.00031010 11 -0.00064897 -0.00052240 0.00098001 12 0.00002087 0.00010633 0.00014261 13 0.00017925 0.00028496 0.00057183 14 0.00004637 0.00015482 0.00015424 15 -0.00006657 -0.00027696 0.00024676 16 -0.00001435 0.00063827 0.00052026 17 0.00033213 -0.00014350 -0.00080885 18 0.00044720 -0.00003318 -0.00076636 19 0.00035906 -0.00002327 -0.00003319 20 0.00003657 -0.00002891 0.00004685 21 0.00032758 -0.00001954 0.00012400 22 -0.00028708 0.00009637 0.00008296 23 0.00033321 -0.00039020 -0.00027568 24 0.00010606 -0.00035833 -0.00020411 25 -0.00024770 0.00021158 0.00005657 26 0.00001291 -0.00032457 -0.00035924 27 0.00014373 0.00016260 -0.00004395 28 0.00054710 0.00022043 0.00037421 29 -0.00014367 0.00010690 -0.00021906 30 0.00020482 0.00018131 0.00002892 31 0.00029923 0.00020443 0.00026069 32 0.00022815 -0.00019847 -0.00079898 33 -0.00029273 -0.00010768 0.00004139 34 -0.00056312 0.00031356 -0.00002040 35 0.00016963 -0.00027378 0.00028471 36 0.00097542 0.00003177 0.00026022 37 -0.00106126 -0.00038352 -0.00028584 38 -0.00013259 0.00001674 -0.00012775 39 -0.00008095 -0.00004611 -0.00030844 40 -0.00024960 0.00020260 -0.00011470 41 0.00022362 0.00012206 0.00021011 42 0.00011586 0.00024581 -0.00022058 43 -0.00009780 -0.00013104 -0.00022988 44 0.00005170 -0.00022976 0.00035515 45 -0.00016172 0.00010821 -0.00012377 46 -0.00011296 0.00002216 -0.00005244 47 0.00007354 0.00015259 -0.00020820 48 -0.00047560 0.00006122 0.00019077 49 -0.00032558 -0.00043767 0.00005072 50 -0.00017481 0.00008308 0.00003042 51 0.00009152 -0.00018906 -0.00016555 52 0.00009279 0.00034770 -0.00006569 53 0.00003713 0.00057157 -0.00008821 54 0.00007576 0.00004367 0.00005911 55 0.00012454 -0.00002391 0.00007943 56 -0.00005702 -0.00009620 0.00002956 57 0.00000004 0.00012075 -0.00017992 58 0.00055174 -0.00024915 0.00022384 59 -0.00005685 -0.00012243 0.00014869 60 -0.00028754 -0.00009724 0.00016938 61 0.00004999 0.00013095 -0.00000480 62 0.00046260 -0.00025905 0.00021171 63 0.00003935 0.00006875 -0.00016928 64 -0.00056362 0.00020176 0.00007055 65 -0.00015559 0.00009128 -0.00024147 66 0.00020236 -0.00004660 -0.00032374 67 -0.00038315 0.00005242 0.00024216 68 0.00009396 -0.00021268 0.00074369 69 0.00023025 -0.00033234 -0.00016988 70 -0.00012552 -0.00011252 -0.00016247 71 -0.00074304 -0.00049199 0.00023093 72 -0.00018885 0.00016191 0.00005334 73 0.00053313 -0.00014696 0.00019060 74 -0.00045251 0.00017447 -0.00056382 75 -0.00083030 0.00031091 -0.00086894 76 0.00001509 -0.00006273 0.00057104 77 0.00050177 0.00018177 0.00085010 78 -0.00020159 0.00006151 -0.00034991 79 -0.00054145 -0.00040593 0.00031552 80 0.00074957 0.00000865 0.00035748 81 0.00014952 -0.00015811 -0.00054532 82 0.00027113 0.00054416 -0.00041539 83 -0.00026820 -0.00029001 -0.00006872 84 -0.00009597 -0.00001928 0.00001031 85 0.00022229 0.00046145 -0.00022167 86 -0.00004535 -0.00025057 -0.00010386 Difference Gradient: (RMS * DE: 0.006392) 1 -0.00067564 0.00091175 0.00061960 2 -0.00130603 0.00270668 0.00093119 3 -0.00069620 0.00023330 0.00056092 4 0.00007913 0.00001631 -0.00022247 5 0.00007482 0.00001774 -0.00006262 6 -0.00002271 0.00006217 -0.00005782 7 0.00104390 -0.00028172 0.00172064 8 -0.00012213 -0.00016397 0.00037089 9 -0.00009500 -0.00022857 -0.00027951 10 -0.00000840 -0.00002536 -0.00002322 11 0.00060483 0.00005049 -0.00077341 12 0.00001800 -0.00010257 0.00005658 13 0.00216295 -0.00068567 0.00260369 14 -0.00003940 0.00008306 0.00005677 15 -0.00021334 -0.00042096 0.00004215 16 0.00186539 -0.00164362 -0.00698636 17 0.00683945 0.00678394 0.00237846 18 -0.00133158 0.00358034 0.00296255 19 -0.00026489 0.00000211 0.00127912 20 -0.03958807 -0.03155069 0.02004314 21 0.00053479 -0.00046705 -0.00033881 22 -0.00016944 0.00033398 0.00014335 23 0.00002888 -0.00006610 -0.00000163 24 0.00006376 -0.00004591 -0.00003384 25 0.00001199 -0.00004348 -0.00005459 26 0.00034803 -0.00065721 -0.00105616 27 -0.00001244 0.00001557 0.00007573 28 0.00000390 0.00001235 0.00024785 29 0.00004178 0.00007070 -0.00004275 30 -0.00001084 -0.00001036 0.00000719 31 0.00002087 -0.00002619 0.00000396 32 0.00010060 -0.00014615 0.00018384 33 -0.00001074 0.00002591 -0.00003573 34 -0.00000697 0.00004649 -0.00009091 35 -0.00006085 0.00033874 0.00013051 36 0.00017484 -0.00029444 0.00043654 37 -0.00027684 0.00001421 -0.00001555 38 -0.00012494 0.00001064 -0.00014609 39 0.00074300 -0.00001079 0.00014015 40 -0.00009142 -0.00013299 -0.00000942 41 -0.00002333 0.00002151 -0.00001276 42 0.00011524 -0.00001805 0.00009358 43 -0.00002179 -0.00003655 0.00002396 44 0.00000742 -0.00002929 -0.00000006 45 -0.00001327 0.00000027 -0.00001338 46 -0.00001674 -0.00002769 -0.00004708 47 -0.00001890 0.00001870 0.00000584 48 -0.00001577 0.00001632 -0.00002087 49 0.00000499 0.00000361 -0.00000420 50 0.00000699 -0.00000348 0.00000169 51 -0.00000725 -0.00001097 -0.00001464 52 0.00003361 0.00000289 0.00002871 53 0.00000042 -0.00000022 -0.00000715 54 0.00000583 0.00000429 0.00000214 55 0.00000619 -0.00000368 0.00001036 56 0.00000334 0.00000252 0.00000374 57 0.00001017 0.00005310 -0.00037072 58 -0.00017812 -0.00001490 0.00014813 59 -0.00024696 -0.00021696 0.00035484 60 0.00018313 -0.00004660 -0.00003368 61 0.00001219 0.00001781 -0.00002555 62 -0.00008035 -0.00014568 -0.00016364 63 0.00045007 -0.00020965 0.00033779 64 -0.00002500 -0.00003129 -0.00012030 65 0.00000336 0.00000446 0.00000630 66 -0.00009023 0.00022449 0.00022460 67 0.00000060 0.00004143 -0.00006914 68 -0.00687129 0.04529073 -0.01735121 69 0.01852055 -0.03043670 -0.03733278 70 -0.00016951 -0.00186188 0.00431452 71 0.01792792 -0.02121226 -0.00216363 72 -0.01101409 0.00809394 0.00565293 73 0.00176838 0.00244972 0.00211167 74 -0.00192124 0.00041687 -0.00253514 75 0.00001421 -0.00294416 0.00258700 76 -0.00116533 0.00074878 0.00003086 77 0.00062045 -0.00215254 -0.00124783 78 -0.00106800 0.00037023 0.00047652 79 0.00009734 0.00079374 -0.00111956 80 -0.00003908 -0.00029714 -0.00014402 81 -0.00005808 -0.00022812 0.00021979 82 -0.00036770 -0.00026495 -0.00036548 83 -0.00030329 -0.00019013 0.00020727 84 -0.00020834 -0.00008395 0.00012020 85 -0.00022545 -0.00019539 0.00024220 86 0.01472369 0.02377415 0.02119423 Parallel Gradient: (RMS: 0.000323) 1 -0.00009952 0.00020293 0.00079309 2 0.00087408 -0.00018677 -0.00000947 3 -0.00104646 -0.00000942 -0.00048771 4 0.00011108 0.00009008 -0.00030308 5 0.00008081 0.00002288 0.00007389 6 0.00025271 -0.00003197 0.00009682 7 0.00002899 0.00017513 0.00034281 8 0.00035197 0.00010314 -0.00034762 9 0.00046608 0.00005462 -0.00012292 10 -0.00061788 -0.00018038 0.00031006 11 -0.00064784 -0.00052230 0.00097857 12 0.00002090 0.00010614 0.00014271 13 0.00018329 0.00028368 0.00057670 14 0.00004629 0.00015498 0.00015435 15 -0.00006697 -0.00027775 0.00024683 16 -0.00001087 0.00063520 0.00050722 17 0.00034490 -0.00013083 -0.00080441 18 0.00044472 -0.00002649 -0.00076082 19 0.00035857 -0.00002326 -0.00003080 20 -0.00003737 -0.00008784 0.00008428 21 0.00032858 -0.00002041 0.00012337 22 -0.00028740 0.00009699 0.00008322 23 0.00033327 -0.00039032 -0.00027568 24 0.00010618 -0.00035842 -0.00020418 25 -0.00024768 0.00021150 0.00005647 26 0.00001356 -0.00032580 -0.00036121 27 0.00014371 0.00016262 -0.00004381 28 0.00054711 0.00022045 0.00037467 29 -0.00014359 0.00010703 -0.00021914 30 0.00020480 0.00018129 0.00002894 31 0.00029927 0.00020438 0.00026070 32 0.00022834 -0.00019874 -0.00079864 33 -0.00029275 -0.00010763 0.00004132 34 -0.00056314 0.00031364 -0.00002057 35 0.00016952 -0.00027314 0.00028495 36 0.00097575 0.00003122 0.00026103 37 -0.00106178 -0.00038349 -0.00028587 38 -0.00013282 0.00001676 -0.00012802 39 -0.00007957 -0.00004613 -0.00030818 40 -0.00024977 0.00020235 -0.00011471 41 0.00022358 0.00012210 0.00021008 42 0.00011608 0.00024578 -0.00022040 43 -0.00009784 -0.00013111 -0.00022983 44 0.00005171 -0.00022981 0.00035515 45 -0.00016175 0.00010822 -0.00012380 46 -0.00011299 0.00002210 -0.00005253 47 0.00007351 0.00015262 -0.00020818 48 -0.00047563 0.00006125 0.00019073 49 -0.00032557 -0.00043766 0.00005072 50 -0.00017479 0.00008308 0.00003042 51 0.00009150 -0.00018908 -0.00016558 52 0.00009285 0.00034770 -0.00006564 53 0.00003714 0.00057157 -0.00008822 54 0.00007577 0.00004368 0.00005911 55 0.00012455 -0.00002392 0.00007945 56 -0.00005702 -0.00009619 0.00002957 57 0.00000006 0.00012085 -0.00018061 58 0.00055141 -0.00024918 0.00022411 59 -0.00005731 -0.00012284 0.00014935 60 -0.00028720 -0.00009733 0.00016931 61 0.00005001 0.00013098 -0.00000484 62 0.00046245 -0.00025932 0.00021140 63 0.00004019 0.00006836 -0.00016865 64 -0.00056366 0.00020170 0.00007033 65 -0.00015558 0.00009129 -0.00024146 66 0.00020219 -0.00004618 -0.00032332 67 -0.00038315 0.00005250 0.00024203 68 0.00008113 -0.00012809 0.00071129 69 0.00026483 -0.00038918 -0.00023960 70 -0.00012584 -0.00011599 -0.00015441 71 -0.00070956 -0.00053160 0.00022689 72 -0.00020942 0.00017703 0.00006390 73 0.00053643 -0.00014239 0.00019455 74 -0.00045610 0.00017525 -0.00056856 75 -0.00083027 0.00030541 -0.00086411 76 0.00001291 -0.00006133 0.00057109 77 0.00050293 0.00017775 0.00084777 78 -0.00020359 0.00006220 -0.00034902 79 -0.00054127 -0.00040445 0.00031343 80 0.00074950 0.00000809 0.00035721 81 0.00014941 -0.00015854 -0.00054491 82 0.00027044 0.00054366 -0.00041608 83 -0.00026876 -0.00029036 -0.00006833 84 -0.00009636 -0.00001944 0.00001054 85 0.00022187 0.00046109 -0.00022121 86 -0.00001785 -0.00020617 -0.00006427 Geometry at Step 10 6 -2.5164567 1.1913256 -0.0008647 6 -2.0203793 0.2820511 -1.1045509 6 -1.8287287 0.8380437 1.3034207 6 -2.1740585 2.6283840 -0.3558179 6 -1.9142237 3.2091438 -1.5832835 1 -1.8398978 2.8155830 -2.5843299 6 -2.5702754 0.0168440 -2.3407175 1 -3.4997477 0.2991984 -2.8088224 6 -2.3501903 0.3524621 2.4781009 1 -3.3539721 0.1017745 2.7824439 7 -1.2777768 0.2226371 3.2995902 7 -1.6951012 4.5124370 -1.2986754 7 -1.6217425 -0.7189208 -2.9731246 7 -2.0895258 3.6018390 0.6002639 7 -1.7988503 4.7390975 0.0293375 7 -0.5467626 -0.9009216 -2.1907796 7 -0.7912768 -0.2997482 -1.0572674 7 -0.4812284 0.9590980 1.4793740 7 -0.1456796 0.5812596 2.6916134 29 0.8707876 1.2612538 -0.0189297 8 -3.9198234 0.9410622 0.0958955 6 -4.7218307 1.9425254 0.7281739 1 -4.8119453 2.8398168 0.1045091 1 -5.7088625 1.4889222 0.8483651 1 -4.3336016 2.2329916 1.7112379 6 -1.5312456 -1.0245881 -4.4078225 1 -0.7438619 -1.7750459 -4.5069484 1 -2.4810535 -1.4601898 -4.7254830 6 -1.3423877 5.6035631 -2.2078395 1 -2.1516838 5.7231222 -2.9335798 1 -1.3161288 6.5001156 -1.5807199 6 -1.2499885 -0.3365278 4.6584775 1 -0.2794894 -0.0557359 5.0734695 1 -2.0334679 0.1608039 5.2348728 6 -1.2122560 0.2487847 -5.1680014 6 -0.0017092 0.9181263 -4.9283170 6 -2.1518119 0.8095631 -6.0390211 6 0.2529394 2.1425866 -5.5465217 1 0.7302647 0.4921960 -4.2466028 6 -1.8893686 2.0310233 -6.6675994 1 -3.0931875 0.2948972 -6.2178227 6 -0.6908926 2.7023256 -6.4159353 1 1.1804830 2.6678789 -5.3393160 1 -2.6258571 2.4596383 -7.3420919 1 -0.4908710 3.6593957 -6.8906323 6 -1.4440836 -1.8381711 4.6371843 6 -2.5451267 -2.4221840 5.2718491 6 -0.5229025 -2.6523399 3.9629488 6 -2.7228908 -3.8086457 5.2403790 1 -3.2637539 -1.7924241 5.7913731 6 -0.7027730 -4.0347593 3.9264621 1 0.3304397 -2.1984613 3.4639798 6 -1.8038487 -4.6156740 4.5663754 1 -3.5799882 -4.2546801 5.7380908 1 0.0161914 -4.6591135 3.4027343 1 -1.9427962 -5.6929801 4.5390530 6 -0.0164821 5.3845468 -2.9079135 6 0.1360220 5.7982898 -4.2363111 6 1.0711586 4.8160810 -2.2334256 6 1.3676975 5.6603204 -4.8813261 1 -0.7100851 6.2297495 -4.7657353 6 2.2992941 4.6713725 -2.8793021 1 0.9643834 4.4787518 -1.2061457 6 2.4514635 5.0960520 -4.2027326 1 1.4750329 5.9834605 -5.9136609 1 3.1338316 4.2250223 -2.3493819 1 3.4088665 4.9793034 -4.7018478 7 1.8182675 1.2564297 -1.5677443 16 3.2584365 0.5906966 -1.8058171 8 3.8044706 -0.2004202 -0.6856536 8 2.9124177 -0.1011259 -3.0851873 6 4.5061644 1.8053850 -2.2349960 6 5.2985093 2.3805510 -1.2368189 6 4.6361470 2.2022632 -3.5679882 6 6.2141683 3.3729339 -1.5836406 1 5.1995065 2.0552372 -0.2071380 6 5.5685602 3.1851123 -3.8987429 1 4.0213781 1.7418208 -4.3342728 6 6.3623834 3.7930493 -2.9156179 1 6.8327377 3.8215550 -0.8098352 1 5.6820815 3.4808777 -4.9388254 6 7.3457061 4.8802230 -3.2738603 1 8.2985624 4.7425820 -2.7495898 1 7.5469485 4.9007807 -4.3500457 1 6.9613633 5.8689321 -2.9890449 17 2.3416970 2.8028978 0.6802011 Energy of First State: -3219.9932254100 Energy of Second State: -3219.9932157100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001063 (0.000700) NO RMS Gradient El.: 0.000268 (0.000500) YES Max Change of X: 0.003706 (0.004000) YES RMS Change of X: 0.001085 (0.002500) YES Difference in E: 0.000010 (0.000050) YES Overall Effective Gradient: 1 0.00009587 0.00012929 0.00101855 2 0.00048342 -0.00017356 -0.00046739 3 -0.00025672 0.00024766 -0.00106260 4 -0.00006905 0.00014661 0.00012761 5 0.00018552 0.00015538 -0.00009161 6 0.00023744 -0.00000106 0.00017021 7 -0.00016809 0.00023273 0.00004236 8 0.00035426 0.00011206 -0.00022701 9 -0.00050461 -0.00014757 0.00038894 10 -0.00042550 -0.00011188 0.00023763 11 0.00022060 -0.00033655 0.00040794 12 -0.00007475 0.00009255 0.00027425 13 0.00037895 0.00008333 0.00068862 14 0.00010931 -0.00007827 -0.00011395 15 -0.00008566 -0.00024009 -0.00001913 16 -0.00021970 0.00064749 0.00030493 17 0.00081041 -0.00020249 -0.00027442 18 0.00024187 -0.00028947 -0.00032274 19 0.00026726 -0.00006383 0.00005728 20 -0.00009105 0.00023056 0.00046155 21 0.00011475 -0.00017874 0.00006844 22 -0.00050132 0.00001336 -0.00004683 23 0.00012511 -0.00039447 -0.00016643 24 0.00014582 -0.00010427 -0.00032686 25 -0.00004233 0.00020617 0.00013147 26 0.00080371 0.00014990 0.00004649 27 0.00012658 0.00015314 -0.00004648 28 -0.00015874 -0.00008280 0.00015677 29 0.00004742 -0.00000278 -0.00029390 30 0.00009306 0.00021156 0.00013085 31 0.00019951 0.00024384 0.00030727 32 -0.00022370 0.00005337 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0.00021766 -0.00010055 -0.00025039 60 0.00001775 0.00015625 -0.00046953 61 0.00020176 -0.00001954 0.00022406 62 -0.00020855 -0.00005380 -0.00002456 63 -0.00004316 -0.00000873 0.00023121 64 -0.00014215 -0.00009373 0.00036328 65 -0.00023213 0.00002054 -0.00012024 66 0.00035351 -0.00013818 -0.00003390 67 -0.00033335 0.00007812 0.00010319 68 0.00029379 -0.00009012 0.00059924 69 -0.00025559 -0.00050456 -0.00010474 70 0.00004764 -0.00019369 -0.00013525 71 -0.00038464 -0.00030203 0.00023187 72 -0.00046409 0.00007628 -0.00029333 73 0.00032100 -0.00023308 -0.00003275 74 0.00023655 0.00044352 -0.00027092 75 -0.00002075 0.00078041 0.00022330 76 0.00017302 -0.00004647 0.00053726 77 -0.00006642 0.00041732 0.00012823 78 -0.00059828 -0.00028029 -0.00067334 79 0.00005591 -0.00041925 0.00020034 80 0.00039931 -0.00008757 0.00008090 81 0.00013526 -0.00037962 -0.00025406 82 -0.00072129 0.00019132 -0.00007831 83 -0.00001610 -0.00020938 -0.00008139 84 0.00003834 0.00000126 -0.00006813 85 0.00043177 0.00050586 -0.00028360 86 -0.00018808 -0.00035939 -0.00024540 Difference Gradient: (RMS * DE: 0.006387) 1 -0.00067632 0.00091183 0.00061980 2 -0.00130479 0.00270391 0.00092753 3 -0.00070083 0.00023225 0.00056367 4 0.00007992 0.00001412 -0.00022269 5 0.00007548 0.00001775 -0.00006347 6 -0.00002288 0.00006217 -0.00005792 7 0.00103978 -0.00028245 0.00171978 8 -0.00012189 -0.00016348 0.00036982 9 -0.00009584 -0.00022739 -0.00028191 10 -0.00000842 -0.00002541 -0.00002317 11 0.00060936 0.00005167 -0.00077340 12 0.00001794 -0.00010243 0.00005712 13 0.00216559 -0.00068386 0.00260457 14 -0.00003954 0.00008356 0.00005711 15 -0.00021374 -0.00042160 0.00004193 16 0.00185755 -0.00163778 -0.00698404 17 0.00682753 0.00678723 0.00237709 18 -0.00133898 0.00357183 0.00297480 19 -0.00026840 -0.00000376 0.00128759 20 -0.03956266 -0.03149836 0.02005323 21 0.00053470 -0.00046740 -0.00033895 22 -0.00016889 0.00033417 0.00014381 23 0.00002888 -0.00006615 -0.00000168 24 0.00006373 -0.00004601 -0.00003394 25 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0.00036725 0.00047873 79 0.00009715 0.00079926 -0.00111880 80 -0.00003823 -0.00029766 -0.00014285 81 -0.00005798 -0.00022814 0.00021947 82 -0.00036711 -0.00026776 -0.00036552 83 -0.00030349 -0.00018985 0.00020734 84 -0.00020867 -0.00008398 0.00012051 85 -0.00022505 -0.00019598 0.00024253 86 0.01470307 0.02382413 0.02120278 Parallel Gradient: (RMS: 0.000268) 1 0.00009496 0.00013053 0.00101939 2 0.00048165 -0.00016988 -0.00046613 3 -0.00025768 0.00024798 -0.00106184 4 -0.00006894 0.00014663 0.00012731 5 0.00018563 0.00015541 -0.00009169 6 0.00023741 -0.00000097 0.00017013 7 -0.00016668 0.00023235 0.00004470 8 0.00035409 0.00011184 -0.00022651 9 -0.00050474 -0.00014788 0.00038855 10 -0.00042551 -0.00011191 0.00023760 11 0.00022143 -0.00033648 0.00040689 12 -0.00007472 0.00009241 0.00027433 13 0.00038189 0.00008240 0.00069215 14 0.00010925 -0.00007816 -0.00011387 15 -0.00008595 -0.00024066 -0.00001907 16 -0.00021718 0.00064526 0.00029545 17 0.00081968 -0.00019327 -0.00027119 18 0.00024005 -0.00028462 -0.00031870 19 0.00026689 -0.00006384 0.00005902 20 -0.00014478 0.00018779 0.00048878 21 0.00011548 -0.00017937 0.00006798 22 -0.00050155 0.00001382 -0.00004664 23 0.00012515 -0.00039456 -0.00016643 24 0.00014590 -0.00010434 -0.00032691 25 -0.00004231 0.00020611 0.00013139 26 0.00080418 0.00014900 0.00004506 27 0.00012657 0.00015317 -0.00004638 28 -0.00015874 -0.00008279 0.00015710 29 0.00004747 -0.00000268 -0.00029396 30 0.00009304 0.00021155 0.00013085 31 0.00019954 0.00024380 0.00030728 32 -0.00022356 0.00005317 -0.00037307 33 -0.00031046 -0.00014895 -0.00019524 34 -0.00037918 0.00013058 -0.00008371 35 -0.00001469 -0.00002935 -0.00002914 36 0.00039064 -0.00016461 -0.00009510 37 -0.00006376 0.00016797 -0.00027900 38 0.00004259 0.00014845 -0.00004948 39 0.00003135 -0.00002561 -0.00017625 40 -0.00016306 -0.00031801 0.00034374 41 -0.00017356 -0.00007462 0.00020545 42 -0.00015768 0.00005796 -0.00008252 43 -0.00017818 -0.00015810 -0.00027899 44 -0.00001933 -0.00011825 0.00021182 45 -0.00004906 0.00015498 -0.00019650 46 -0.00006385 0.00030320 -0.00000923 47 -0.00010857 -0.00043259 -0.00006588 48 -0.00025003 -0.00015765 0.00007412 49 -0.00028279 0.00020939 0.00012247 50 -0.00020812 0.00016846 0.00002193 51 0.00032090 0.00014940 -0.00026734 52 0.00004865 0.00024558 -0.00007138 53 -0.00009084 -0.00006700 -0.00021435 54 -0.00011437 -0.00005540 0.00016826 55 0.00018092 -0.00008063 0.00005155 56 0.00000265 0.00019776 0.00006036 57 0.00023382 -0.00007281 0.00015434 58 -0.00009205 0.00011774 -0.00001113 59 0.00021733 -0.00010085 -0.00024990 60 0.00001800 0.00015619 -0.00046957 61 0.00020177 -0.00001951 0.00022402 62 -0.00020867 -0.00005401 -0.00002478 63 -0.00004254 -0.00000902 0.00023167 64 -0.00014219 -0.00009377 0.00036312 65 -0.00023212 0.00002055 -0.00012023 66 0.00035338 -0.00013788 -0.00003359 67 -0.00033335 0.00007818 0.00010310 68 0.00028456 -0.00002878 0.00057564 69 -0.00023049 -0.00054591 -0.00015546 70 0.00004741 -0.00019622 -0.00012939 71 -0.00036030 -0.00033077 0.00022894 72 -0.00047905 0.00008728 -0.00028566 73 0.00032341 -0.00022976 -0.00002988 74 0.00023394 0.00044409 -0.00027437 75 -0.00002073 0.00077641 0.00022681 76 0.00017144 -0.00004545 0.00053731 77 -0.00006558 0.00041439 0.00012653 78 -0.00059973 -0.00027979 -0.00067269 79 0.00005604 -0.00041816 0.00019882 80 0.00039926 -0.00008797 0.00008070 81 0.00013518 -0.00037993 -0.00025376 82 -0.00072179 0.00019096 -0.00007880 83 -0.00001651 -0.00020964 -0.00008111 84 0.00003806 0.00000115 -0.00006797 85 0.00043146 0.00050560 -0.00028327 86 -0.00016811 -0.00032703 -0.00021660 Geometry at Step 11 6 -2.5177544 1.1903256 -0.0016928 6 -2.0225962 0.2809924 -1.1048224 6 -1.8290484 0.8372411 1.3034685 6 -2.1749897 2.6272315 -0.3569280 6 -1.9155652 3.2077156 -1.5843384 1 -1.8420496 2.8140551 -2.5857647 6 -2.5715882 0.0157612 -2.3413682 1 -3.5016900 0.2980653 -2.8089072 6 -2.3502232 0.3524986 2.4780034 1 -3.3539846 0.1025417 2.7832675 7 -1.2776749 0.2221722 3.2987648 7 -1.6956975 4.5108732 -1.3004356 7 -1.6230016 -0.7197271 -2.9736902 7 -2.0893933 3.6007926 0.5989618 7 -1.7986086 4.7379846 0.0275635 7 -0.5478910 -0.9018641 -2.1909466 7 -0.7933114 -0.3006350 -1.0570007 7 -0.4817264 0.9581894 1.4788336 7 -0.1457806 0.5801426 2.6906669 29 0.8699355 1.2623608 -0.0186766 8 -3.9217394 0.9413161 0.0962514 6 -4.7213917 1.9435528 0.7297586 1 -4.8122122 2.8417800 0.1071560 1 -5.7097545 1.4923544 0.8508549 1 -4.3312142 2.2328094 1.7122671 6 -1.5330852 -1.0245153 -4.4082324 1 -0.7456352 -1.7754640 -4.5079183 1 -2.4831188 -1.4597585 -4.7258746 6 -1.3429165 5.6025043 -2.2087800 1 -2.1523583 5.7218920 -2.9346585 1 -1.3182214 6.4985930 -1.5814672 6 -1.2483285 -0.3365074 4.6583152 1 -0.2767464 -0.0560477 5.0705467 1 -2.0305092 0.1610726 5.2358039 6 -1.2133007 0.2487777 -5.1680076 6 -0.0031938 0.9180851 -4.9270334 6 -2.1516880 0.8097954 -6.0397793 6 0.2525109 2.1424814 -5.5447218 1 0.7278798 0.4924542 -4.2441599 6 -1.8882458 2.0314206 -6.6681049 1 -3.0932325 0.2958046 -6.2190696 6 -0.6900253 2.7023481 -6.4149578 1 1.1802043 2.6677414 -5.3363363 1 -2.6238895 2.4601554 -7.3436788 1 -0.4888258 3.6587172 -6.8901063 6 -1.4426155 -1.8383426 4.6374387 6 -2.5437532 -2.4217199 5.2724905 6 -0.5216664 -2.6525602 3.9631360 6 -2.7221393 -3.8083031 5.2406113 1 -3.2619894 -1.7917715 5.7919023 6 -0.7022864 -4.0349575 3.9263881 1 0.3318324 -2.1995287 3.4639377 6 -1.8037778 -4.6154914 4.5660891 1 -3.5794515 -4.2539561 5.7384637 1 0.0164685 -4.6594691 3.4025791 1 -1.9431244 -5.6927195 4.5384119 6 -0.0166296 5.3848668 -2.9086288 6 0.1366637 5.7988992 -4.2365605 6 1.0708748 4.8166891 -2.2331511 6 1.3684395 5.6607169 -4.8814622 1 -0.7099949 6.2303542 -4.7658919 6 2.2991431 4.6717652 -2.8792160 1 0.9638868 4.4800263 -1.2057984 6 2.4521875 5.0956201 -4.2028420 1 1.4759443 5.9833055 -5.9140340 1 3.1328313 4.2257550 -2.3476295 1 3.4096505 4.9782083 -4.7021109 7 1.8181417 1.2587784 -1.5677867 16 3.2583364 0.5915864 -1.8055734 8 3.8041612 -0.2004460 -0.6859520 8 2.9132507 -0.0996310 -3.0856994 6 4.5066075 1.8055767 -2.2348249 6 5.2987643 2.3806974 -1.2366133 6 4.6370010 2.2017908 -3.5680236 6 6.2149482 3.3725070 -1.5827475 1 5.2007866 2.0542237 -0.2078221 6 5.5692641 3.1851413 -3.8980820 1 4.0226313 1.7411794 -4.3338380 6 6.3630527 3.7930053 -2.9146354 1 6.8319986 3.8224637 -0.8080082 1 5.6842286 3.4799948 -4.9383117 6 7.3460106 4.8804517 -3.2729290 1 8.2990238 4.7440482 -2.7494783 1 7.5469711 4.9008665 -4.3489861 1 6.9616968 5.8692790 -2.9885757 17 2.3407403 2.8064103 0.6764953 Energy of First State: -3219.9932416700 Energy of Second State: -3219.9932427300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001076 (0.000700) NO RMS Gradient El.: 0.000297 (0.000500) YES Max Change of X: 0.004482 (0.004000) NO RMS Change of X: 0.001274 (0.002500) YES Difference in E: 0.000001 (0.000050) YES Overall Effective Gradient: 1 0.00031258 -0.00017315 -0.00024920 2 -0.00019503 0.00038207 -0.00010667 3 0.00040707 -0.00037494 0.00083355 4 -0.00011773 0.00021995 -0.00021414 5 0.00007256 0.00034281 0.00107603 6 0.00026784 -0.00011727 -0.00026174 7 0.00052854 -0.00004352 -0.00004951 8 -0.00003227 0.00024675 -0.00023150 9 0.00021247 0.00028013 -0.00023435 10 -0.00050215 -0.00010960 0.00033632 11 0.00002645 0.00000094 -0.00089967 12 -0.00018651 -0.00024962 -0.00018485 13 0.00020623 -0.00002510 0.00013151 14 0.00009195 -0.00035775 -0.00009230 15 -0.00002306 0.00021939 -0.00025495 16 0.00043761 0.00004775 -0.00030003 17 0.00052316 0.00025799 0.00062103 18 -0.00013023 -0.00047107 0.00019871 19 0.00004621 -0.00021738 -0.00003010 20 -0.00019445 0.00041614 0.00080063 21 -0.00038203 -0.00017219 0.00028340 22 0.00023704 -0.00027718 -0.00003819 23 -0.00022298 -0.00016211 -0.00016472 24 -0.00030062 0.00004402 -0.00038865 25 0.00001540 0.00013714 -0.00000887 26 0.00021614 0.00080914 0.00030227 27 0.00053350 -0.00015078 -0.00005079 28 -0.00021559 -0.00012574 0.00017130 29 0.00051072 0.00015788 0.00045246 30 -0.00011864 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57 -0.00005689 0.00025500 -0.00073227 58 0.00037710 -0.00009207 0.00053216 59 0.00024143 -0.00045567 0.00070955 60 -0.00028897 0.00042633 -0.00051044 61 -0.00027052 0.00013753 0.00013298 62 -0.00014697 0.00004676 -0.00059142 63 -0.00006459 0.00006334 0.00017628 64 0.00030850 -0.00037141 0.00045360 65 -0.00020076 -0.00001080 -0.00023722 66 0.00020255 -0.00010074 0.00018933 67 -0.00010433 0.00005343 -0.00008374 68 0.00004937 0.00022851 0.00049040 69 -0.00018144 -0.00045259 0.00052196 70 0.00021912 -0.00027485 -0.00026951 71 -0.00006669 -0.00031064 -0.00018523 72 -0.00036240 0.00003189 -0.00028038 73 0.00014676 0.00000608 0.00035596 74 -0.00014919 -0.00014167 -0.00099563 75 -0.00009106 0.00007813 0.00013153 76 0.00041415 0.00006216 -0.00024867 77 -0.00035981 0.00067331 0.00018165 78 -0.00030205 -0.00008466 -0.00018079 79 0.00012281 -0.00040190 0.00026666 80 0.00047888 0.00024455 0.00047941 81 0.00022727 -0.00047741 -0.00032159 82 -0.00041355 -0.00000302 0.00013156 83 -0.00037442 0.00002254 -0.00042219 84 0.00001531 -0.00000397 0.00018579 85 0.00056172 0.00051010 -0.00032987 86 -0.00026169 -0.00036564 -0.00037658 Difference Gradient: (RMS * DE: 0.006378) 1 -0.00067930 0.00091360 0.00061886 2 -0.00130001 0.00269848 0.00092857 3 -0.00070647 0.00023308 0.00056428 4 0.00008156 0.00001032 -0.00022298 5 0.00007640 0.00001828 -0.00006470 6 -0.00002314 0.00006216 -0.00005828 7 0.00103391 -0.00028587 0.00171633 8 -0.00012075 -0.00016292 0.00036926 9 -0.00009548 -0.00022564 -0.00028516 10 -0.00000845 -0.00002544 -0.00002336 11 0.00061839 0.00005415 -0.00077811 12 0.00001759 -0.00010304 0.00005773 13 0.00216747 -0.00067983 0.00260577 14 -0.00003967 0.00008428 0.00005815 15 -0.00021455 -0.00042312 0.00004191 16 0.00184978 -0.00162490 -0.00696573 17 0.00680673 0.00679337 0.00237141 18 -0.00135305 0.00356413 0.00298973 19 -0.00027068 -0.00001091 0.00130137 20 -0.03947153 -0.03143737 0.02003919 21 0.00053552 -0.00046912 -0.00033935 22 -0.00016858 0.00033550 0.00014499 23 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0.00075298 0.00003373 77 0.00062333 -0.00214756 -0.00124125 78 -0.00107052 0.00036357 0.00047937 79 0.00009391 0.00079882 -0.00112251 80 -0.00003693 -0.00029809 -0.00014204 81 -0.00005815 -0.00022703 0.00021923 82 -0.00036602 -0.00026774 -0.00036437 83 -0.00030236 -0.00018894 0.00020723 84 -0.00020799 -0.00008371 0.00012026 85 -0.00022424 -0.00019556 0.00024176 86 0.01465215 0.02388532 0.02121225 Parallel Gradient: (RMS: 0.000297) 1 0.00031268 -0.00017328 -0.00024930 2 -0.00019484 0.00038167 -0.00010681 3 0.00040717 -0.00037497 0.00083347 4 -0.00011774 0.00021995 -0.00021410 5 0.00007255 0.00034281 0.00107604 6 0.00026785 -0.00011728 -0.00026173 7 0.00052839 -0.00004347 -0.00004977 8 -0.00003226 0.00024677 -0.00023155 9 0.00021249 0.00028016 -0.00023431 10 -0.00050215 -0.00010960 0.00033632 11 0.00002636 0.00000093 -0.00089955 12 -0.00018651 -0.00024961 -0.00018486 13 0.00020591 -0.00002500 0.00013112 14 0.00009196 -0.00035776 -0.00009231 15 -0.00002303 0.00021945 -0.00025496 16 0.00043734 0.00004799 -0.00029900 17 0.00052215 0.00025698 0.00062068 18 -0.00013003 -0.00047159 0.00019826 19 0.00004625 -0.00021738 -0.00003030 20 -0.00018859 0.00042081 0.00079766 21 -0.00038211 -0.00017213 0.00028345 22 0.00023707 -0.00027723 -0.00003821 23 -0.00022298 -0.00016210 -0.00016472 24 -0.00030063 0.00004402 -0.00038865 25 0.00001540 0.00013715 -0.00000886 26 0.00021609 0.00080923 0.00030243 27 0.00053350 -0.00015078 -0.00005080 28 -0.00021559 -0.00012574 0.00017127 29 0.00051072 0.00015786 0.00045247 30 -0.00011864 0.00023678 0.00010540 31 0.00005988 -0.00002787 0.00007367 32 -0.00032158 0.00041761 0.00036335 33 -0.00039343 -0.00021475 -0.00044480 34 -0.00020307 -0.00003297 -0.00018780 35 0.00004704 -0.00003311 -0.00011149 36 0.00000219 -0.00016855 -0.00038047 37 0.00010625 -0.00028295 -0.00000751 38 -0.00057398 0.00004379 -0.00035292 39 0.00001290 0.00002828 -0.00013783 40 0.00018226 0.00000192 0.00035084 41 -0.00009556 0.00000563 0.00028898 42 -0.00002342 0.00001197 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0.5928236 -1.8056959 8 3.8037386 -0.2004650 -0.6860813 8 2.9136215 -0.0978247 -3.0858662 6 4.5073613 1.8057554 -2.2344320 6 5.2989286 2.3807741 -1.2365981 6 4.6382297 2.2015066 -3.5670528 6 6.2157640 3.3721907 -1.5817143 1 5.2020382 2.0529067 -0.2082959 6 5.5703689 3.1846337 -3.8975281 1 4.0243639 1.7407478 -4.3333094 6 6.3636535 3.7935744 -2.9136894 1 6.8308952 3.8230918 -0.8065004 1 5.6868564 3.4791472 -4.9374144 6 7.3466058 4.8809075 -3.2720277 1 8.2997652 4.7455704 -2.7489776 1 7.5469192 4.9009960 -4.3480209 1 6.9618303 5.8695373 -2.9879479 17 2.3399078 2.8108926 0.6723449 Energy of First State: -3219.9932554300 Energy of Second State: -3219.9932665400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001340 (0.000700) NO RMS Gradient El.: 0.000364 (0.000500) YES Max Change of X: 0.003839 (0.004000) YES RMS Change of X: 0.001067 (0.002500) YES Difference in E: 0.000011 (0.000050) YES Overall Effective Gradient: 1 0.00005111 -0.00026569 -0.00066761 2 0.00020901 0.00028609 0.00037698 3 0.00059715 -0.00003371 -0.00022856 4 -0.00031549 -0.00058069 0.00076264 5 0.00013308 -0.00057720 -0.00133508 6 0.00017906 0.00024079 0.00070856 7 -0.00002334 0.00017699 -0.00040549 8 0.00025691 0.00016416 0.00004346 9 -0.00121910 -0.00017528 0.00051089 10 0.00047007 0.00019182 0.00006316 11 0.00029762 -0.00017997 -0.00007302 12 0.00003353 0.00055459 0.00006007 13 0.00049987 -0.00011901 -0.00036962 14 0.00013444 0.00027904 -0.00001824 15 -0.00007697 0.00006069 -0.00003999 16 0.00087835 -0.00003902 0.00019795 17 -0.00028143 0.00042973 0.00025542 18 0.00012857 -0.00038137 0.00044921 19 -0.00008610 -0.00043609 -0.00006089 20 -0.00027489 0.00040269 0.00081392 21 -0.00011771 -0.00031009 0.00029153 22 0.00035383 -0.00031315 -0.00007236 23 -0.00043950 -0.00003245 -0.00008804 24 -0.00044651 0.00028191 -0.00035923 25 0.00004673 0.00006165 -0.00010140 26 -0.00018656 -0.00006562 0.00014568 27 0.00027322 0.00021763 0.00006525 28 0.00017406 0.00012298 0.00034263 29 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-1.5688344 16 3.2585182 0.5937859 -1.8055298 8 3.8029598 -0.1998574 -0.6863566 8 2.9137587 -0.0963368 -3.0860934 6 4.5078892 1.8057036 -2.2338019 6 5.2993634 2.3807970 -1.2362891 6 4.6393495 2.2015194 -3.5662337 6 6.2162860 3.3722519 -1.5812959 1 5.2026095 2.0518516 -0.2083453 6 5.5718873 3.1840294 -3.8969366 1 4.0260100 1.7404992 -4.3326699 6 6.3641508 3.7940180 -2.9130910 1 6.8297697 3.8233380 -0.8056677 1 5.6886942 3.4788023 -4.9365111 6 7.3470021 4.8812130 -3.2713352 1 8.3007978 4.7466622 -2.7481114 1 7.5469594 4.9011575 -4.3476134 1 6.9614766 5.8694388 -2.9871741 17 2.3394131 2.8147315 0.6693430 Energy of First State: -3219.9932687500 Energy of Second State: -3219.9932817400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001189 (0.000700) NO RMS Gradient El.: 0.000326 (0.000500) YES Max Change of X: 0.004601 (0.004000) NO RMS Change of X: 0.001379 (0.002500) YES Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 -0.00027242 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0.00043114 -0.00039471 0.00031783 82 -0.00052123 -0.00014863 0.00017974 83 0.00009456 0.00020462 -0.00025910 84 -0.00011936 -0.00012641 0.00013194 85 0.00052129 0.00022061 -0.00029782 86 0.00002874 0.00007541 -0.00034396 Difference Gradient: (RMS * DE: 0.006358) 1 -0.00068707 0.00091725 0.00061401 2 -0.00129326 0.00268355 0.00093781 3 -0.00071673 0.00023974 0.00055369 4 0.00008281 0.00000442 -0.00022193 5 0.00007790 0.00001985 -0.00006783 6 -0.00002373 0.00006212 -0.00005891 7 0.00102375 -0.00029439 0.00170665 8 -0.00011912 -0.00016013 0.00036758 9 -0.00008949 -0.00022244 -0.00028974 10 -0.00000861 -0.00002532 -0.00002466 11 0.00063761 0.00005989 -0.00079644 12 0.00001638 -0.00010512 0.00005959 13 0.00217148 -0.00067079 0.00262296 14 -0.00003949 0.00008517 0.00006027 15 -0.00021598 -0.00042613 0.00004198 16 0.00182367 -0.00161258 -0.00693328 17 0.00675977 0.00681250 0.00236001 18 -0.00136214 0.00356252 0.00300851 19 -0.00026854 -0.00001746 0.00132713 20 -0.03923849 -0.03139185 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0.00208063 74 -0.00189876 0.00040997 -0.00249694 75 -0.00001165 -0.00293065 0.00258177 76 -0.00115540 0.00075053 0.00003442 77 0.00063137 -0.00212416 -0.00122923 78 -0.00107105 0.00035862 0.00047952 79 0.00009384 0.00079199 -0.00113760 80 -0.00003300 -0.00029678 -0.00014003 81 -0.00005732 -0.00022289 0.00021666 82 -0.00036752 -0.00026595 -0.00036213 83 -0.00030052 -0.00018736 0.00020682 84 -0.00020583 -0.00008284 0.00011936 85 -0.00022256 -0.00019274 0.00024030 86 0.01450278 0.02392752 0.02118475 Parallel Gradient: (RMS: 0.000325) 1 -0.00027117 -0.00024101 -0.00020766 2 -0.00018240 -0.00005989 -0.00048977 3 0.00010787 -0.00034783 0.00038323 4 0.00009581 0.00019530 -0.00048522 5 -0.00012339 0.00009573 0.00080118 6 0.00023424 -0.00010805 -0.00023029 7 0.00054493 0.00008484 -0.00004301 8 0.00025505 0.00014402 0.00008713 9 0.00058956 0.00026032 -0.00027830 10 0.00001394 0.00013926 0.00022687 11 -0.00031780 -0.00004007 -0.00033570 12 -0.00004801 -0.00057244 -0.00026487 13 0.00041221 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0.00001929 0.00023785 67 0.00039830 -0.00007760 -0.00038927 68 -0.00037379 0.00037814 0.00043750 69 0.00028849 0.00001688 0.00058747 70 0.00036760 -0.00042647 -0.00041855 71 0.00025497 0.00012525 0.00001797 72 0.00012323 -0.00006007 -0.00025599 73 -0.00081192 0.00009062 -0.00080457 74 0.00009767 -0.00011139 0.00082391 75 0.00109574 -0.00016334 0.00118395 76 0.00053706 -0.00020231 -0.00062432 77 -0.00090289 -0.00015211 -0.00088252 78 -0.00022641 -0.00009815 -0.00023998 79 -0.00006959 0.00081458 -0.00016489 80 -0.00047113 -0.00008495 -0.00019028 81 0.00043124 -0.00039431 0.00031744 82 -0.00052056 -0.00014814 0.00018040 83 0.00009511 0.00020496 -0.00025948 84 -0.00011899 -0.00012626 0.00013172 85 0.00052169 0.00022096 -0.00029826 86 0.00000237 0.00003189 -0.00038249 Geometry at Step 14 6 -2.5227143 1.1880588 -0.0028779 6 -2.0297788 0.2763407 -1.1052695 6 -1.8317176 0.8359900 1.3019793 6 -2.1772732 2.6235774 -0.3604216 6 -1.9200833 3.2030347 -1.5893498 1 -1.8500808 2.8089642 -2.5906089 6 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-4.9207619 6 -2.1521419 0.8116928 -6.0421615 6 0.2519546 2.1419303 -5.5380886 1 0.7205031 0.4926054 -4.2352410 6 -1.8847504 2.0325430 -6.6707870 1 -3.0930927 0.2986295 -6.2247539 6 -0.6863687 2.7017172 -6.4130527 1 1.1789720 2.6670775 -5.3254140 1 -2.6172546 2.4620631 -7.3492707 1 -0.4821611 3.6577942 -6.8878678 6 -1.4371613 -1.8385891 4.6381682 6 -2.5385795 -2.4203265 5.2736596 6 -0.5178757 -2.6540748 3.9635795 6 -2.7191960 -3.8067757 5.2413193 1 -3.2556455 -1.7899650 5.7941137 6 -0.7012419 -4.0360897 3.9268264 1 0.3364029 -2.2028735 3.4642596 6 -1.8027194 -4.6154383 4.5663762 1 -3.5767845 -4.2512776 5.7387583 1 0.0162586 -4.6605329 3.4019663 1 -1.9444225 -5.6923996 4.5361562 6 -0.0178367 5.3858637 -2.9102512 6 0.1377234 5.8000252 -4.2379665 6 1.0695979 4.8200585 -2.2338054 6 1.3704276 5.6605313 -4.8808157 1 -0.7082104 6.2320884 -4.7679142 6 2.2989161 4.6738899 -2.8779286 1 0.9626063 4.4840899 -1.2064882 6 2.4537335 5.0950578 -4.2025751 1 1.4797526 5.9827737 -5.9134506 1 3.1300091 4.2280877 -2.3433040 1 3.4113975 4.9746296 -4.7017320 7 1.8185544 1.2646482 -1.5704521 16 3.2584348 0.5952374 -1.8058882 8 3.8015550 -0.1984734 -0.6862148 8 2.9142090 -0.0943864 -3.0865953 6 4.5085669 1.8056802 -2.2327759 6 5.3005113 2.3807676 -1.2353394 6 4.6406731 2.2015689 -3.5657155 6 6.2162571 3.3723413 -1.5815943 1 5.2026147 2.0508394 -0.2078943 6 5.5745001 3.1832217 -3.8958287 1 4.0282604 1.7401218 -4.3315411 6 6.3651004 3.7939145 -2.9123859 1 6.8284473 3.8237384 -0.8046431 1 5.6901860 3.4790169 -4.9354513 6 7.3479443 4.8813868 -3.2705135 1 8.3022034 4.7479177 -2.7467024 1 7.5472000 4.9014658 -4.3473026 1 6.9602354 5.8687703 -2.9857138 17 2.3388236 2.8193322 0.6662848 Energy of First State: -3219.9932830600 Energy of Second State: -3219.9932882300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001375 (0.000700) NO RMS Gradient El.: 0.000339 (0.000500) YES Max Change of X: 0.002877 (0.004000) YES RMS Change of X: 0.001001 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 -0.00017012 -0.00005514 -0.00025503 2 -0.00057874 0.00025477 0.00017547 3 0.00043657 -0.00013512 0.00021347 4 0.00002494 -0.00005681 0.00054815 5 -0.00011025 -0.00016558 -0.00051715 6 0.00015463 -0.00007546 0.00002360 7 0.00036914 -0.00011955 -0.00077393 8 0.00050176 0.00002372 0.00025186 9 -0.00011709 -0.00003270 -0.00024489 10 0.00055282 0.00038835 -0.00001664 11 -0.00015029 0.00011295 -0.00032424 12 0.00016000 0.00007983 -0.00005184 13 0.00074321 0.00013441 -0.00029199 14 -0.00028510 -0.00007330 -0.00006321 15 0.00005740 0.00010192 -0.00008102 16 -0.00006977 0.00002458 -0.00012173 17 0.00011994 0.00026099 0.00052605 18 -0.00054583 -0.00030417 0.00059354 19 -0.00053711 -0.00080668 0.00032924 20 -0.00023857 -0.00018620 0.00014182 21 0.00023639 -0.00048980 -0.00003228 22 -0.00031957 0.00014839 -0.00006593 23 -0.00034469 -0.00011393 0.00003755 24 -0.00011481 0.00053446 -0.00013258 25 -0.00001691 -0.00022540 -0.00042004 26 0.00005709 0.00007388 0.00029141 27 0.00029718 0.00003394 0.00001810 28 -0.00006529 -0.00008941 0.00027901 29 0.00021041 -0.00029282 0.00054280 30 -0.00003384 0.00031656 0.00016540 31 0.00007871 -0.00021425 0.00015231 32 -0.00027697 -0.00017542 0.00060018 33 -0.00006974 0.00005717 -0.00041770 34 0.00001011 -0.00005457 -0.00024736 35 0.00046681 -0.00012626 -0.00002392 36 -0.00013390 0.00018842 -0.00012736 37 -0.00075347 -0.00026339 0.00003318 38 -0.00039455 -0.00033759 -0.00023835 39 -0.00003874 0.00011694 -0.00026813 40 -0.00013440 0.00025745 -0.00022481 41 0.00034746 0.00023953 0.00036891 42 0.00005606 -0.00043380 0.00043309 43 0.00039109 0.00025444 -0.00011066 44 -0.00015833 -0.00001423 0.00004786 45 -0.00003373 0.00005287 -0.00019506 46 -0.00014924 -0.00050174 -0.00009310 47 0.00006056 0.00069805 -0.00002362 48 -0.00004677 0.00056620 0.00001698 49 -0.00015907 -0.00045999 -0.00003387 50 -0.00006284 -0.00006868 -0.00006312 51 -0.00044120 -0.00038125 0.00017184 52 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0.00055141 79 -0.00106070 0.00037955 0.00015565 80 -0.00045500 -0.00006710 0.00027599 81 0.00026556 -0.00018166 0.00013236 82 -0.00049071 -0.00024708 0.00003532 83 0.00071619 0.00017865 0.00014184 84 -0.00016566 -0.00019508 -0.00040687 85 0.00018536 0.00026695 -0.00010804 86 0.00033637 0.00045897 -0.00021464 Difference Gradient: (RMS * DE: 0.006349) 1 -0.00069028 0.00091858 0.00060987 2 -0.00128790 0.00267211 0.00094124 3 -0.00071985 0.00024379 0.00054447 4 0.00008309 0.00000184 -0.00022149 5 0.00007861 0.00002026 -0.00006962 6 -0.00002396 0.00006221 -0.00005919 7 0.00101574 -0.00029831 0.00170092 8 -0.00011822 -0.00015829 0.00036627 9 -0.00008451 -0.00022059 -0.00029102 10 -0.00000878 -0.00002520 -0.00002562 11 0.00064608 0.00006339 -0.00080711 12 0.00001570 -0.00010581 0.00006109 13 0.00217515 -0.00066503 0.00263097 14 -0.00003923 0.00008509 0.00006133 15 -0.00021651 -0.00042723 0.00004163 16 0.00179587 -0.00160003 -0.00690522 17 0.00671871 0.00681119 0.00234967 18 -0.00135061 0.00356020 0.00300762 19 -0.00026574 -0.00001865 0.00133775 20 -0.03911289 -0.03138769 0.01986694 21 0.00054166 -0.00047345 -0.00033832 22 -0.00016839 0.00033845 0.00014817 23 0.00002893 -0.00006739 -0.00000186 24 0.00006424 -0.00004655 -0.00003475 25 0.00001047 -0.00004279 -0.00005426 26 0.00034640 -0.00066502 -0.00106344 27 -0.00001393 0.00001594 0.00007664 28 0.00000381 0.00001142 0.00024777 29 0.00004488 0.00007698 -0.00004764 30 -0.00001200 -0.00001104 0.00000838 31 0.00001997 -0.00002680 0.00000492 32 0.00010584 -0.00014969 0.00019946 33 -0.00001143 0.00002677 -0.00003557 34 -0.00000752 0.00004827 -0.00009425 35 -0.00005981 0.00034305 0.00013074 36 0.00016414 -0.00030090 0.00044492 37 -0.00027881 0.00001314 -0.00001739 38 -0.00012092 0.00001233 -0.00014575 39 0.00075809 0.00000185 0.00013989 40 -0.00009214 -0.00013481 -0.00000973 41 -0.00002362 0.00002232 -0.00001253 42 0.00011542 -0.00001923 0.00009527 43 -0.00002275 -0.00003839 0.00002512 44 0.00000716 -0.00002956 0.00000010 45 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-0.00217680 72 -0.01091306 0.00801234 0.00557283 73 0.00180361 0.00245133 0.00207652 74 -0.00188813 0.00041074 -0.00249017 75 -0.00002233 -0.00293380 0.00259829 76 -0.00115218 0.00074566 0.00003384 77 0.00064183 -0.00211163 -0.00123002 78 -0.00107540 0.00035780 0.00047809 79 0.00009010 0.00079140 -0.00115499 80 -0.00003231 -0.00029670 -0.00014089 81 -0.00005740 -0.00022147 0.00021649 82 -0.00036707 -0.00026691 -0.00036313 83 -0.00030013 -0.00018698 0.00020665 84 -0.00020450 -0.00008260 0.00011913 85 -0.00022333 -0.00019185 0.00024061 86 0.01439893 0.02389191 0.02112516 Parallel Gradient: (RMS: 0.000339) 1 -0.00016962 -0.00005580 -0.00025547 2 -0.00057781 0.00025284 0.00017479 3 0.00043709 -0.00013530 0.00021308 4 0.00002488 -0.00005681 0.00054831 5 -0.00011031 -0.00016560 -0.00051710 6 0.00015465 -0.00007551 0.00002365 7 0.00036840 -0.00011933 -0.00077516 8 0.00050185 0.00002383 0.00025160 9 -0.00011703 -0.00003254 -0.00024468 10 0.00055283 0.00038837 -0.00001662 11 -0.00015076 0.00011291 -0.00032366 12 0.00015999 0.00007991 -0.00005188 13 0.00074163 0.00013489 -0.00029389 14 -0.00028508 -0.00007336 -0.00006326 15 0.00005756 0.00010223 -0.00008105 16 -0.00007107 0.00002574 -0.00011673 17 0.00011508 0.00025606 0.00052435 18 -0.00054485 -0.00030675 0.00059137 19 -0.00053692 -0.00080667 0.00032827 20 -0.00021026 -0.00016348 0.00012744 21 0.00023600 -0.00048946 -0.00003203 22 -0.00031945 0.00014814 -0.00006604 23 -0.00034472 -0.00011388 0.00003755 24 -0.00011486 0.00053449 -0.00013256 25 -0.00001692 -0.00022536 -0.00042001 26 0.00005684 0.00007436 0.00029218 27 0.00029719 0.00003393 0.00001804 28 -0.00006529 -0.00008942 0.00027883 29 0.00021038 -0.00029288 0.00054283 30 -0.00003383 0.00031657 0.00016539 31 0.00007870 -0.00021423 0.00015230 32 -0.00027705 -0.00017531 0.00060003 33 -0.00006974 0.00005715 -0.00041767 34 0.00001012 -0.00005460 -0.00024729 35 0.00046686 -0.00012651 -0.00002402 36 -0.00013402 0.00018863 -0.00012768 37 -0.00075327 -0.00026340 0.00003320 38 -0.00039446 -0.00033760 -0.00023825 39 -0.00003929 0.00011694 -0.00026823 40 -0.00013433 0.00025755 -0.00022480 41 0.00034748 0.00023951 0.00036892 42 0.00005598 -0.00043379 0.00043302 43 0.00039111 0.00025446 -0.00011068 44 -0.00015833 -0.00001421 0.00004786 45 -0.00003372 0.00005287 -0.00019505 46 -0.00014923 -0.00050172 -0.00009306 47 0.00006057 0.00069804 -0.00002362 48 -0.00004676 0.00056619 0.00001699 49 -0.00015907 -0.00045999 -0.00003387 50 -0.00006284 -0.00006867 -0.00006312 51 -0.00044120 -0.00038124 0.00017185 52 -0.00006615 -0.00002556 0.00002158 53 0.00011135 0.00015976 -0.00003558 54 0.00029294 0.00006003 -0.00010584 55 -0.00007910 0.00038130 0.00023593 56 0.00002930 0.00006649 -0.00018363 57 -0.00002122 0.00015285 -0.00004563 58 0.00048719 0.00004100 0.00015047 59 -0.00044364 0.00001599 0.00038506 60 -0.00019054 -0.00014281 0.00083959 61 -0.00036891 0.00021010 0.00037979 62 0.00060177 -0.00033923 0.00008390 63 0.00010730 0.00012020 -0.00007960 64 -0.00001656 0.00013029 -0.00081291 65 0.00003703 0.00000462 -0.00030655 66 -0.00060102 0.00021611 0.00002063 67 0.00046044 -0.00020011 -0.00033969 68 0.00036991 0.00003564 0.00025417 69 -0.00023414 0.00038186 0.00028831 70 0.00033994 -0.00023504 -0.00055749 71 0.00042593 0.00053157 0.00041016 72 -0.00032860 -0.00076701 0.00076176 73 0.00037742 0.00082330 -0.00002339 74 -0.00069031 -0.00018229 -0.00079075 75 0.00021103 -0.00040963 -0.00137706 76 0.00022724 -0.00052065 -0.00083013 77 0.00049679 0.00009204 0.00062450 78 0.00033971 0.00014076 0.00055106 79 -0.00106076 0.00037898 0.00015649 80 -0.00045498 -0.00006689 0.00027609 81 0.00026560 -0.00018150 0.00013221 82 -0.00049044 -0.00024688 0.00003558 83 0.00071641 0.00017879 0.00014169 84 -0.00016551 -0.00019502 -0.00040696 85 0.00018552 0.00026709 -0.00010821 86 0.00032594 0.00044167 -0.00022993 Geometry at Step 15 6 -2.5235724 1.1878236 -0.0029708 6 -2.0311841 0.2751408 -1.1052671 6 -1.8323990 0.8359994 1.3017402 6 -2.1777281 2.6229154 -0.3615981 6 -1.9210812 3.2022659 -1.5900670 1 -1.8523953 2.8079987 -2.5918775 6 -2.5797138 0.0110888 -2.3421685 1 -3.5104754 0.2921332 -2.8088901 6 -2.3500579 0.3514945 2.4779252 1 -3.3536379 0.1050360 2.7848599 7 -1.2764059 0.2213938 3.2976575 7 -1.6975893 4.5050776 -1.3065980 7 -1.6311732 -0.7231230 -2.9756734 7 -2.0891991 3.5966993 0.5939247 7 -1.7973075 4.7327449 0.0215985 7 -0.5562987 -0.9062758 -2.1925822 7 -0.8019877 -0.3063513 -1.0582448 7 -0.4840447 0.9574436 1.4745161 7 -0.1459811 0.5792083 2.6858640 29 0.8685383 1.2638305 -0.0234236 8 -3.9286318 0.9450288 0.0959192 6 -4.7204668 1.9492495 0.7366612 1 -4.8101264 2.8504889 0.1181758 1 -5.7106299 1.5036183 0.8636820 1 -4.3223998 2.2318826 1.7173334 6 -1.5410108 -1.0254371 -4.4109290 1 -0.7551776 -1.7781721 -4.5118655 1 -2.4913495 -1.4582052 -4.7297063 6 -1.3471852 5.5979747 -2.2141564 1 -2.1552787 5.7149576 -2.9416752 1 -1.3267903 6.4931053 -1.5854103 6 -1.2390141 -0.3372032 4.6572743 1 -0.2644315 -0.0565245 5.0626669 1 -2.0164566 0.1617189 5.2403748 6 -1.2178145 0.2495488 -5.1672395 6 -0.0086689 0.9184049 -4.9188645 6 -2.1521007 0.8121171 -6.0428182 6 0.2518804 2.1419901 -5.5363113 1 0.7189233 0.4925537 -4.2327571 6 -1.8836950 2.0328140 -6.6714407 1 -3.0930502 0.2991102 -6.2267335 6 -0.6852755 2.7018933 -6.4130403 1 1.1784637 2.6667963 -5.3225773 1 -2.6154294 2.4625955 -7.3507154 1 -0.4805022 3.6578409 -6.8870616 6 -1.4355757 -1.8385010 4.6385667 6 -2.5371604 -2.4201992 5.2739280 6 -0.5168891 -2.6547401 3.9637575 6 -2.7183459 -3.8065370 5.2415613 1 -3.2540355 -1.7897354 5.7946783 6 -0.7008662 -4.0365384 3.9269915 1 0.3375240 -2.2039539 3.4642785 6 -1.8023319 -4.6154757 4.5667445 1 -3.5763791 -4.2506385 5.7385996 1 0.0159793 -4.6610632 3.4014292 1 -1.9446919 -5.6926358 4.5358696 6 -0.0182393 5.3860194 -2.9107536 6 0.1378463 5.7999571 -4.2385348 6 1.0693367 4.8209954 -2.2344241 6 1.3709989 5.6603183 -4.8808681 1 -0.7074277 6.2319607 -4.7689659 6 2.2988021 4.6746244 -2.8774841 1 0.9623889 4.4848587 -1.2071833 6 2.4539480 5.0951605 -4.2020636 1 1.4808942 5.9827747 -5.9130775 1 3.1295779 4.2284988 -2.3422340 1 3.4113733 4.9740521 -4.7012540 7 1.8186045 1.2655508 -1.5720645 16 3.2586355 0.5961256 -1.8063816 8 3.8000431 -0.1968789 -0.6856620 8 2.9148185 -0.0933373 -3.0875921 6 4.5093522 1.8062536 -2.2325359 6 5.3011318 2.3801636 -1.2346520 6 4.6419211 2.2016590 -3.5649376 6 6.2161081 3.3725411 -1.5810152 1 5.2020716 2.0507342 -0.2068713 6 5.5761066 3.1824724 -3.8955449 1 4.0295324 1.7395410 -4.3310104 6 6.3666795 3.7932450 -2.9121494 1 6.8277141 3.8241997 -0.8041264 1 5.6903829 3.4797423 -4.9348177 6 7.3491228 4.8814392 -3.2699614 1 8.3028195 4.7486897 -2.7457238 1 7.5476007 4.9018178 -4.3468313 1 6.9587798 5.8676597 -2.9843219 17 2.3381928 2.8218788 0.6648842 Energy of First State: -3219.9932950100 Energy of Second State: -3219.9932888000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001102 (0.000700) NO RMS Gradient El.: 0.000310 (0.000500) YES Max Change of X: 0.003564 (0.004000) YES RMS Change of X: 0.001219 (0.002500) YES Difference in E: 0.000006 (0.000050) YES Overall Effective Gradient: 1 0.00008658 0.00013188 0.00021230 2 -0.00001757 -0.00018486 -0.00031085 3 -0.00049737 -0.00020556 0.00026045 4 0.00010510 0.00029227 -0.00057856 5 -0.00021545 0.00020925 0.00102536 6 0.00013804 -0.00033250 -0.00060361 7 0.00105140 -0.00014373 0.00009809 8 0.00006684 0.00003418 -0.00012920 9 0.00054700 0.00009855 -0.00059001 10 0.00008993 0.00036477 0.00000578 11 -0.00096621 -0.00040164 0.00079518 12 0.00016217 -0.00051297 -0.00008228 13 0.00018652 0.00047230 0.00005842 14 -0.00038325 -0.00001025 0.00011710 15 0.00003424 -0.00010992 -0.00004472 16 0.00001649 0.00011044 0.00023099 17 -0.00039489 0.00011557 -0.00002126 18 0.00030689 -0.00007850 0.00001471 19 -0.00010289 -0.00049677 0.00021788 20 -0.00020790 -0.00043125 -0.00007318 21 -0.00048213 0.00006990 0.00009100 22 0.00018730 -0.00006532 -0.00016181 23 -0.00023656 0.00003128 -0.00014460 24 -0.00038996 0.00030463 0.00000037 25 -0.00003742 -0.00032936 -0.00050747 26 -0.00029276 0.00028590 -0.00011332 27 0.00058825 -0.00039807 -0.00008743 28 0.00023586 -0.00005677 0.00039191 29 -0.00008959 0.00001100 0.00023059 30 -0.00000184 0.00024491 0.00017873 31 0.00015036 -0.00024683 0.00025719 32 0.00044725 -0.00022001 0.00000633 33 -0.00023721 0.00006319 -0.00029605 34 -0.00022646 0.00005853 0.00005441 35 0.00018450 -0.00003929 -0.00021509 36 0.00023212 -0.00026474 0.00043259 37 -0.00064738 -0.00029400 0.00022027 38 0.00022687 0.00005195 -0.00003758 39 -0.00005496 0.00015497 -0.00033498 40 -0.00022255 0.00005638 -0.00010823 41 0.00012499 0.00011904 0.00027534 42 0.00002920 0.00038036 -0.00040196 43 0.00002844 0.00003229 -0.00017406 44 -0.00018962 0.00007167 -0.00000915 45 -0.00011090 -0.00028415 0.00006788 46 -0.00026658 -0.00014038 0.00013000 47 0.00010241 0.00033863 -0.00016589 48 -0.00005834 0.00016776 -0.00005862 49 0.00002833 -0.00052333 -0.00014249 50 -0.00010794 -0.00003976 0.00000362 51 -0.00052108 -0.00032763 0.00026072 52 -0.00006515 -0.00002487 0.00004487 53 0.00012286 0.00075292 0.00017813 54 0.00027180 0.00004275 -0.00014673 55 -0.00013754 0.00044056 0.00021538 56 -0.00001723 -0.00031288 -0.00025041 57 0.00018247 -0.00005948 0.00047300 58 0.00002060 0.00016061 0.00007823 59 -0.00022016 0.00030743 -0.00049181 60 0.00020555 -0.00024780 0.00042492 61 -0.00003743 0.00008718 0.00054466 62 0.00016398 -0.00012545 0.00011677 63 0.00019527 0.00009139 -0.00014991 64 -0.00016488 0.00015246 -0.00053401 65 0.00003087 -0.00004294 0.00005862 66 -0.00041809 0.00007614 0.00013809 67 0.00027166 -0.00022822 -0.00031135 68 0.00044203 0.00002140 0.00023438 69 0.00019634 0.00025468 0.00079301 70 0.00006641 0.00011164 -0.00071717 71 0.00037408 0.00047926 -0.00003671 72 -0.00002337 0.00004951 0.00014154 73 0.00037872 0.00015007 -0.00027107 74 -0.00023161 0.00016844 0.00052232 75 -0.00017215 -0.00007781 -0.00110152 76 0.00010941 -0.00062593 -0.00046267 77 0.00036578 -0.00044974 0.00052177 78 0.00008082 -0.00020146 0.00015353 79 -0.00074792 0.00046503 -0.00020552 80 -0.00065513 -0.00023385 0.00001435 81 0.00010973 0.00001334 0.00028026 82 0.00055245 -0.00011602 -0.00010982 83 0.00031540 0.00015029 0.00005560 84 -0.00032783 -0.00028980 -0.00042145 85 -0.00015282 0.00023189 0.00005118 86 0.00051678 0.00069520 -0.00007523 Difference Gradient: (RMS * DE: 0.006343) 1 -0.00068799 0.00091736 0.00060815 2 -0.00128138 0.00266027 0.00094339 3 -0.00071892 0.00024475 0.00054203 4 0.00008282 -0.00000004 -0.00022116 5 0.00007848 0.00002007 -0.00006984 6 -0.00002416 0.00006224 -0.00005947 7 0.00101068 -0.00030170 0.00169232 8 -0.00011705 -0.00015677 0.00036472 9 -0.00008470 -0.00022056 -0.00029042 10 -0.00000875 -0.00002507 -0.00002546 11 0.00064654 0.00006369 -0.00080802 12 0.00001578 -0.00010538 0.00006134 13 0.00216944 -0.00066021 0.00262891 14 -0.00003949 0.00008466 0.00006116 15 -0.00021661 -0.00042695 0.00004161 16 0.00177121 -0.00159654 -0.00688173 17 0.00668206 0.00680137 0.00234081 18 -0.00135012 0.00355420 0.00300008 19 -0.00026411 -0.00001858 0.00133923 20 -0.03902311 -0.03135554 0.01985966 21 0.00054007 -0.00047360 -0.00033805 22 -0.00016744 0.00033803 0.00014876 23 0.00002878 -0.00006746 -0.00000180 24 0.00006416 -0.00004644 -0.00003479 25 0.00001016 -0.00004249 -0.00005415 26 0.00034680 -0.00066326 -0.00106319 27 -0.00001411 0.00001569 0.00007665 28 0.00000359 0.00001109 0.00024723 29 0.00004463 0.00007707 -0.00004770 30 -0.00001199 -0.00001098 0.00000841 31 0.00002002 -0.00002677 0.00000495 32 0.00010601 -0.00014979 0.00019972 33 -0.00001144 0.00002689 -0.00003553 34 -0.00000756 0.00004831 -0.00009442 35 -0.00005976 0.00034267 0.00012966 36 0.00016291 -0.00030324 0.00044548 37 -0.00027843 0.00001335 -0.00001795 38 -0.00012097 0.00001229 -0.00014565 39 0.00076196 0.00000461 0.00014323 40 -0.00009247 -0.00013513 -0.00000984 41 -0.00002371 0.00002246 -0.00001243 42 0.00011542 -0.00001886 0.00009584 43 -0.00002263 -0.00003845 0.00002504 44 0.00000713 -0.00002950 0.00000010 45 -0.00001273 -0.00000004 -0.00001358 46 -0.00001766 -0.00002992 -0.00005149 47 -0.00002065 0.00002038 0.00000647 48 -0.00001598 0.00001726 -0.00002107 49 0.00000557 0.00000390 -0.00000400 50 0.00000707 -0.00000370 0.00000152 51 -0.00000683 -0.00001128 -0.00001494 52 0.00003438 0.00000239 0.00002855 53 0.00000050 0.00000045 -0.00000736 54 0.00000621 0.00000470 0.00000211 55 0.00000609 -0.00000359 0.00001058 56 0.00000342 0.00000285 0.00000372 57 0.00001499 0.00005667 -0.00038113 58 -0.00018612 -0.00001473 0.00015112 59 -0.00025486 -0.00024918 0.00037600 60 0.00019044 -0.00004740 -0.00003487 61 0.00001163 0.00001811 -0.00002723 62 -0.00007936 -0.00019889 -0.00013965 63 0.00046674 -0.00022414 0.00034820 64 -0.00003142 -0.00002806 -0.00012641 65 0.00000288 0.00000471 0.00000559 66 -0.00009888 0.00021779 0.00023727 67 0.00000104 0.00004045 -0.00006941 68 -0.00694774 0.04471578 -0.01707787 69 0.01840562 -0.03008997 -0.03746807 70 -0.00029402 -0.00191642 0.00440366 71 0.01809081 -0.02106396 -0.00216082 72 -0.01090013 0.00799570 0.00555214 73 0.00179659 0.00244989 0.00208197 74 -0.00187852 0.00041162 -0.00248856 75 -0.00002741 -0.00293172 0.00259880 76 -0.00114877 0.00074235 0.00003190 77 0.00064166 -0.00210874 -0.00122902 78 -0.00107840 0.00035624 0.00047750 79 0.00008954 0.00079614 -0.00115829 80 -0.00003172 -0.00029682 -0.00014063 81 -0.00005704 -0.00022125 0.00021552 82 -0.00036461 -0.00027126 -0.00036419 83 -0.00029888 -0.00018636 0.00020647 84 -0.00020304 -0.00008236 0.00011867 85 -0.00022502 -0.00019167 0.00024110 86 0.01436285 0.02386631 0.02108285 Parallel Gradient: (RMS: 0.000310) 1 0.00008599 0.00013268 0.00021283 2 -0.00001868 -0.00018254 -0.00031003 3 -0.00049800 -0.00020535 0.00026092 4 0.00010517 0.00029227 -0.00057875 5 -0.00021538 0.00020927 0.00102530 6 0.00013802 -0.00033245 -0.00060366 7 0.00105228 -0.00014399 0.00009956 8 0.00006674 0.00003404 -0.00012889 9 0.00054693 0.00009836 -0.00059026 10 0.00008992 0.00036475 0.00000576 11 -0.00096565 -0.00040158 0.00079448 12 0.00016218 -0.00051306 -0.00008222 13 0.00018841 0.00047173 0.00006070 14 -0.00038328 -0.00001018 0.00011716 15 0.00003405 -0.00011030 -0.00004468 16 0.00001803 0.00010905 0.00022500 17 -0.00038908 0.00012148 -0.00001923 18 0.00030572 -0.00007541 0.00001732 19 -0.00010312 -0.00049678 0.00021905 20 -0.00024183 -0.00045851 -0.00005592 21 -0.00048166 0.00006949 0.00009070 22 0.00018715 -0.00006503 -0.00016168 23 -0.00023654 0.00003122 -0.00014460 24 -0.00038990 0.00030459 0.00000034 25 -0.00003741 -0.00032940 -0.00050752 26 -0.00029246 0.00028532 -0.00011425 27 0.00058824 -0.00039806 -0.00008737 28 0.00023587 -0.00005676 0.00039212 29 -0.00008955 0.00001106 0.00023055 30 -0.00000185 0.00024490 0.00017873 31 0.00015038 -0.00024685 0.00025720 32 0.00044735 -0.00022014 0.00000650 33 -0.00023722 0.00006322 -0.00029608 34 -0.00022647 0.00005857 0.00005432 35 0.00018444 -0.00003899 -0.00021498 36 0.00023227 -0.00026500 0.00043298 37 -0.00064763 -0.00029398 0.00022025 38 0.00022676 0.00005196 -0.00003771 39 -0.00005430 0.00015497 -0.00033486 40 -0.00022263 0.00005626 -0.00010824 41 0.00012497 0.00011906 0.00027533 42 0.00002930 0.00038035 -0.00040188 43 0.00002842 0.00003226 -0.00017404 44 -0.00018961 0.00007165 -0.00000915 45 -0.00011091 -0.00028415 0.00006787 46 -0.00026660 -0.00014041 0.00012996 47 0.00010239 0.00033865 -0.00016588 48 -0.00005836 0.00016778 -0.00005864 49 0.00002833 -0.00052333 -0.00014250 50 -0.00010793 -0.00003977 0.00000362 51 -0.00052109 -0.00032764 0.00026071 52 -0.00006512 -0.00002486 0.00004490 53 0.00012286 0.00075292 0.00017812 54 0.00027181 0.00004276 -0.00014673 55 -0.00013754 0.00044056 0.00021539 56 -0.00001722 -0.00031288 -0.00025041 57 0.00018249 -0.00005943 0.00047267 58 0.00002044 0.00016060 0.00007836 59 -0.00022038 0.00030721 -0.00049149 60 0.00020571 -0.00024784 0.00042489 61 -0.00003742 0.00008719 0.00054464 62 0.00016392 -0.00012563 0.00011665 63 0.00019567 0.00009120 -0.00014961 64 -0.00016490 0.00015244 -0.00053412 65 0.00003087 -0.00004294 0.00005862 66 -0.00041817 0.00007633 0.00013830 67 0.00027166 -0.00022819 -0.00031141 68 0.00043599 0.00006028 0.00021953 69 0.00021234 0.00022852 0.00076043 70 0.00006616 0.00010997 -0.00071334 71 0.00038981 0.00046094 -0.00003859 72 -0.00003285 0.00005647 0.00014637 73 0.00038029 0.00015220 -0.00026926 74 -0.00023324 0.00016879 0.00052016 75 -0.00017217 -0.00008036 -0.00109926 76 0.00010841 -0.00062528 -0.00046264 77 0.00036634 -0.00045157 0.00052070 78 0.00007988 -0.00020115 0.00015395 79 -0.00074784 0.00046573 -0.00020653 80 -0.00065516 -0.00023411 0.00001422 81 0.00010968 0.00001315 0.00028045 82 0.00055213 -0.00011626 -0.00011013 83 0.00031514 0.00015012 0.00005578 84 -0.00032800 -0.00028987 -0.00042135 85 -0.00015301 0.00023173 0.00005139 86 0.00052926 0.00071595 -0.00005690 Geometry at Step 16 6 -2.5247483 1.1874112 -0.0031700 6 -2.0329139 0.2738499 -1.1051275 6 -1.8328647 0.8361141 1.3012364 6 -2.1783207 2.6219591 -0.3626111 6 -1.9221340 3.2012056 -1.5916117 1 -1.8552355 2.8070935 -2.5929597 6 -2.5829587 0.0101415 -2.3418270 1 -3.5133783 0.2905274 -2.8087165 6 -2.3497269 0.3513073 2.4782976 1 -3.3538223 0.1049369 2.7847542 7 -1.2751019 0.2219238 3.2971055 7 -1.6981869 4.5041878 -1.3078353 7 -1.6342894 -0.7245122 -2.9759394 7 -2.0887724 3.5957548 0.5927982 7 -1.7970537 4.7316513 0.0204754 7 -0.5589710 -0.9077813 -2.1933103 7 -0.8037935 -0.3083011 -1.0589456 7 -0.4843022 0.9580688 1.4731286 7 -0.1453676 0.5807247 2.6846055 29 0.8688634 1.2646326 -0.0252819 8 -3.9298714 0.9464951 0.0953858 6 -4.7203174 1.9506949 0.7384235 1 -4.8093047 2.8527035 0.1209480 1 -5.7102928 1.5054110 0.8668169 1 -4.3200993 2.2317583 1.7190240 6 -1.5429160 -1.0258719 -4.4117696 1 -0.7581702 -1.7787942 -4.5127466 1 -2.4933867 -1.4578319 -4.7315597 6 -1.3483750 5.5971002 -2.2158764 1 -2.1562451 5.7126045 -2.9437556 1 -1.3291156 6.4922934 -1.5868440 6 -1.2367201 -0.3369611 4.6569822 1 -0.2613972 -0.0565423 5.0618802 1 -2.0128930 0.1616960 5.2418768 6 -1.2189888 0.2498082 -5.1667284 6 -0.0098572 0.9186033 -4.9169732 6 -2.1518274 0.8127122 -6.0438753 6 0.2514687 2.1420263 -5.5342583 1 0.7170050 0.4924148 -4.2295884 6 -1.8822111 2.0332813 -6.6722121 1 -3.0929508 0.2996793 -6.2292297 6 -0.6840153 2.7015972 -6.4124903 1 1.1778994 2.6664670 -5.3190634 1 -2.6130688 2.4631282 -7.3523858 1 -0.4784034 3.6581911 -6.8862336 6 -1.4335105 -1.8385350 4.6389260 6 -2.5354273 -2.4198614 5.2743784 6 -0.5156727 -2.6552003 3.9640864 6 -2.7174920 -3.8063018 5.2419922 1 -3.2520276 -1.7894608 5.7953214 6 -0.7000801 -4.0372722 3.9269618 1 0.3389105 -2.2052640 3.4642515 6 -1.8019033 -4.6158026 4.5669793 1 -3.5760360 -4.2498477 5.7385040 1 0.0157431 -4.6619710 3.4006643 1 -1.9450031 -5.6927343 4.5357241 6 -0.0188452 5.3862764 -2.9117851 6 0.1381630 5.7997467 -4.2392674 6 1.0690460 4.8218319 -2.2346106 6 1.3715005 5.6602493 -4.8810743 1 -0.7065759 6.2317699 -4.7706169 6 2.2987829 4.6754526 -2.8769844 1 0.9619712 4.4857263 -1.2078684 6 2.4542504 5.0952258 -4.2012302 1 1.4822279 5.9828372 -5.9128483 1 3.1292543 4.2289964 -2.3410632 1 3.4112234 4.9735251 -4.7004905 7 1.8182439 1.2666824 -1.5740496 16 3.2588025 0.5969499 -1.8075043 8 3.7981851 -0.1950674 -0.6845884 8 2.9153400 -0.0924543 -3.0887397 6 4.5102228 1.8067382 -2.2321869 6 5.3016314 2.3794949 -1.2335978 6 4.6434004 2.2015350 -3.5648330 6 6.2161029 3.3727316 -1.5797338 1 5.2013985 2.0510753 -0.2053999 6 5.5778441 3.1820878 -3.8953558 1 4.0310238 1.7390241 -4.3304079 6 6.3689258 3.7919240 -2.9115905 1 6.8274254 3.8250316 -0.8033177 1 5.6905778 3.4805473 -4.9344099 6 7.3499434 4.8816538 -3.2692431 1 8.3033959 4.7495306 -2.7446139 1 7.5483418 4.9024526 -4.3458772 1 6.9572705 5.8661678 -2.9827480 17 2.3369900 2.8243388 0.6631917 Energy of First State: -3219.9933071000 Energy of Second State: -3219.9932947800 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000914 (0.000700) NO RMS Gradient El.: 0.000326 (0.000500) YES Max Change of X: 0.003697 (0.004000) YES RMS Change of X: 0.001241 (0.002500) YES Difference in E: 0.000012 (0.000050) YES Overall Effective Gradient: 1 -0.00020050 0.00014719 0.00040314 2 0.00049978 -0.00015536 0.00021756 3 -0.00040368 0.00023154 -0.00067380 4 -0.00022709 -0.00013259 -0.00005327 5 0.00002005 -0.00029798 -0.00059205 6 -0.00000433 -0.00009608 0.00015882 7 -0.00077778 0.00061309 -0.00010531 8 0.00055459 -0.00021858 -0.00006166 9 0.00025829 -0.00026320 0.00036241 10 -0.00044160 0.00036671 -0.00012514 11 -0.00036866 -0.00026446 0.00032012 12 0.00017766 -0.00006609 0.00033265 13 0.00033092 0.00030372 0.00015624 14 -0.00031748 0.00019300 0.00006138 15 -0.00007941 -0.00034826 0.00020650 16 0.00009525 0.00027820 0.00069457 17 -0.00013027 -0.00048596 -0.00057340 18 0.00046725 -0.00017429 -0.00005737 19 -0.00004532 -0.00022767 0.00036032 20 0.00025813 -0.00031311 -0.00033570 21 -0.00022719 0.00031196 -0.00015004 22 -0.00052181 -0.00006772 -0.00047562 23 -0.00004728 0.00007568 -0.00022089 24 -0.00020525 0.00027082 0.00010208 25 0.00016395 -0.00028198 -0.00015656 26 0.00080556 -0.00046753 -0.00050691 27 -0.00005767 0.00004605 -0.00006094 28 0.00016662 -0.00010678 0.00037387 29 -0.00019588 -0.00005390 -0.00019976 30 0.00005413 0.00013602 0.00021212 31 0.00018222 -0.00015332 0.00053072 32 -0.00027323 -0.00009946 -0.00019564 33 0.00015073 0.00018702 0.00002048 34 -0.00005334 -0.00008835 0.00028109 35 -0.00006640 -0.00015054 0.00005419 36 0.00026445 0.00024839 0.00002059 37 -0.00028178 0.00015451 0.00006383 38 -0.00025021 0.00028966 -0.00032870 39 0.00030592 -0.00012831 0.00005144 40 0.00017323 0.00038247 -0.00001380 41 -0.00031477 -0.00014150 0.00018345 42 -0.00013633 -0.00090873 0.00001910 43 0.00002200 -0.00004252 -0.00012030 44 -0.00021841 0.00005460 0.00000570 45 0.00000908 0.00041529 -0.00022364 46 0.00016370 -0.00043423 0.00006926 47 0.00001780 0.00072610 -0.00011268 48 -0.00040572 0.00091443 0.00024462 49 -0.00029187 -0.00081926 0.00007155 50 -0.00002706 -0.00019871 -0.00003194 51 0.00013912 -0.00080322 -0.00015438 52 -0.00010404 -0.00015208 0.00007101 53 -0.00007305 0.00030435 0.00031535 54 0.00030222 0.00006331 -0.00023601 55 -0.00037763 0.00054342 0.00029693 56 0.00000101 -0.00016111 -0.00025791 57 -0.00038714 0.00042029 -0.00031138 58 0.00026753 -0.00017139 0.00064624 59 0.00032453 -0.00003196 0.00014793 60 -0.00024554 0.00003958 -0.00030797 61 0.00001099 0.00013151 0.00046898 62 0.00006670 0.00024119 -0.00054099 63 0.00033396 0.00022381 -0.00071492 64 0.00026498 -0.00024844 0.00041024 65 0.00004264 -0.00009150 0.00040812 66 -0.00022774 -0.00008038 0.00028475 67 -0.00014266 -0.00021951 -0.00020711 68 0.00011141 -0.00012859 0.00042397 69 0.00056494 0.00045790 -0.00018766 70 0.00018880 -0.00006837 0.00007905 71 0.00020448 0.00078442 -0.00002765 72 0.00018253 0.00057445 0.00046516 73 0.00024474 -0.00073020 -0.00037242 74 -0.00036776 0.00001129 0.00003384 75 -0.00058377 0.00039924 -0.00014766 76 0.00011581 -0.00061035 -0.00014289 77 0.00035698 -0.00031025 0.00024901 78 0.00023378 -0.00022473 0.00038232 79 0.00010947 0.00018097 -0.00051397 80 -0.00074045 -0.00029927 -0.00029341 81 -0.00013994 0.00007746 0.00031949 82 0.00066764 0.00077821 -0.00054894 83 0.00014794 0.00000018 0.00006646 84 -0.00038995 -0.00035469 -0.00018925 85 -0.00015763 -0.00035655 0.00001483 86 0.00048410 0.00065104 -0.00013185 Difference Gradient: (RMS * DE: 0.006340) 1 -0.00068070 0.00091389 0.00060773 2 -0.00127395 0.00264587 0.00094169 3 -0.00071711 0.00024073 0.00054952 4 0.00008158 0.00000031 -0.00022191 5 0.00007821 0.00001859 -0.00006947 6 -0.00002455 0.00006227 -0.00005935 7 0.00100611 -0.00030358 0.00168258 8 -0.00011687 -0.00015491 0.00036219 9 -0.00008900 -0.00022056 -0.00029007 10 -0.00000864 -0.00002515 -0.00002436 11 0.00064033 0.00006079 -0.00079865 12 0.00001671 -0.00010333 0.00006145 13 0.00216137 -0.00065528 0.00261917 14 -0.00004045 0.00008387 0.00005952 15 -0.00021653 -0.00042573 0.00004163 16 0.00173569 -0.00159296 -0.00685441 17 0.00664262 0.00678078 0.00232673 18 -0.00136010 0.00353346 0.00298423 19 -0.00026470 -0.00001921 0.00133298 20 -0.03892687 -0.03127478 0.01992333 21 0.00053589 -0.00047176 -0.00033776 22 -0.00016545 0.00033558 0.00014876 23 0.00002850 -0.00006709 -0.00000185 24 0.00006359 -0.00004624 -0.00003469 25 0.00000993 -0.00004211 -0.00005403 26 0.00034593 -0.00065957 -0.00106065 27 -0.00001397 0.00001504 0.00007652 28 0.00000355 0.00001071 0.00024585 29 0.00004390 0.00007601 -0.00004681 30 -0.00001180 -0.00001076 0.00000823 31 0.00002030 -0.00002663 0.00000482 32 0.00010458 -0.00014828 0.00019711 33 -0.00001145 0.00002680 -0.00003537 34 -0.00000761 0.00004785 -0.00009340 35 -0.00006061 0.00034131 0.00012783 36 0.00016303 -0.00030650 0.00044627 37 -0.00027750 0.00001367 -0.00001855 38 -0.00012164 0.00001179 -0.00014535 39 0.00076473 0.00000830 0.00014699 40 -0.00009278 -0.00013536 -0.00001002 41 -0.00002383 0.00002265 -0.00001226 42 0.00011540 -0.00001813 0.00009639 43 -0.00002231 -0.00003830 0.00002471 44 0.00000713 -0.00002938 0.00000009 45 -0.00001261 -0.00000010 -0.00001385 46 -0.00001766 -0.00002921 -0.00005067 47 -0.00002027 0.00001995 0.00000635 48 -0.00001602 0.00001693 -0.00002100 49 0.00000546 0.00000382 -0.00000405 50 0.00000708 -0.00000364 0.00000150 51 -0.00000687 -0.00001111 -0.00001491 52 0.00003417 0.00000262 0.00002854 53 0.00000044 0.00000024 -0.00000734 54 0.00000615 0.00000461 0.00000212 55 0.00000611 -0.00000371 0.00001053 56 0.00000340 0.00000276 0.00000374 57 0.00001332 0.00005811 -0.00038400 58 -0.00018785 -0.00001499 0.00015355 59 -0.00025536 -0.00025715 0.00037991 60 0.00019339 -0.00004803 -0.00003483 61 0.00001171 0.00001797 -0.00002726 62 -0.00007850 -0.00020922 -0.00013430 63 0.00046807 -0.00022502 0.00035032 64 -0.00003222 -0.00002786 -0.00012988 65 0.00000292 0.00000476 0.00000569 66 -0.00009913 0.00021798 0.00023996 67 0.00000125 0.00004041 -0.00006950 68 -0.00715530 0.04463256 -0.01711750 69 0.01865688 -0.03002247 -0.03747787 70 -0.00036844 -0.00193706 0.00439156 71 0.01811691 -0.02102052 -0.00210555 72 -0.01089552 0.00796238 0.00552212 73 0.00179071 0.00244999 0.00209151 74 -0.00186775 0.00041703 -0.00248829 75 -0.00003303 -0.00293042 0.00260089 76 -0.00114565 0.00074012 0.00002976 77 0.00063974 -0.00210363 -0.00122993 78 -0.00107813 0.00035492 0.00047502 79 0.00008488 0.00080534 -0.00116129 80 -0.00003141 -0.00029715 -0.00014008 81 -0.00005683 -0.00022110 0.00021492 82 -0.00035953 -0.00027905 -0.00036571 83 -0.00029787 -0.00018600 0.00020590 84 -0.00020201 -0.00008238 0.00011816 85 -0.00022709 -0.00019213 0.00024258 86 0.01436179 0.02387477 0.02105579 Parallel Gradient: (RMS: 0.000325) 1 -0.00020167 0.00014876 0.00040418 2 0.00049758 -0.00015079 0.00021919 3 -0.00040491 0.00023195 -0.00067285 4 -0.00022695 -0.00013259 -0.00005365 5 0.00002018 -0.00029795 -0.00059217 6 -0.00000437 -0.00009597 0.00015872 7 -0.00077605 0.00061256 -0.00010241 8 0.00055439 -0.00021885 -0.00006103 9 0.00025813 -0.00026358 0.00036190 10 -0.00044161 0.00036667 -0.00012518 11 -0.00036756 -0.00026435 0.00031874 12 0.00017769 -0.00006626 0.00033276 13 0.00033465 0.00030259 0.00016076 14 -0.00031755 0.00019314 0.00006148 15 -0.00007979 -0.00034899 0.00020657 16 0.00009825 0.00027545 0.00068274 17 -0.00011881 -0.00047427 -0.00056938 18 0.00046490 -0.00016819 -0.00005222 19 -0.00004578 -0.00022770 0.00036261 20 0.00019098 -0.00036706 -0.00030133 21 -0.00022626 0.00031114 -0.00015062 22 -0.00052210 -0.00006714 -0.00047536 23 -0.00004723 0.00007557 -0.00022089 24 -0.00020514 0.00027074 0.00010202 25 0.00016396 -0.00028205 -0.00015665 26 0.00080616 -0.00046867 -0.00050874 27 -0.00005769 0.00004607 -0.00006081 28 0.00016663 -0.00010677 0.00037430 29 -0.00019580 -0.00005377 -0.00019984 30 0.00005411 0.00013601 0.00021213 31 0.00018226 -0.00015336 0.00053072 32 -0.00027305 -0.00009971 -0.00019530 33 0.00015071 0.00018707 0.00002041 34 -0.00005335 -0.00008827 0.00028093 35 -0.00006650 -0.00014996 0.00005441 36 0.00026473 0.00024786 0.00002136 37 -0.00028226 0.00015453 0.00006379 38 -0.00025042 0.00028968 -0.00032895 39 0.00030724 -0.00012829 0.00005169 40 0.00017307 0.00038224 -0.00001382 41 -0.00031481 -0.00014146 0.00018342 42 -0.00013613 -0.00090876 0.00001927 43 0.00002196 -0.00004259 -0.00012025 44 -0.00021840 0.00005455 0.00000570 45 0.00000906 0.00041529 -0.00022366 46 0.00016367 -0.00043428 0.00006917 47 0.00001777 0.00072613 -0.00011267 48 -0.00040575 0.00091446 0.00024459 49 -0.00029186 -0.00081925 0.00007154 50 -0.00002705 -0.00019872 -0.00003193 51 0.00013911 -0.00080324 -0.00015440 52 -0.00010398 -0.00015207 0.00007106 53 -0.00007305 0.00030435 0.00031534 54 0.00030223 0.00006331 -0.00023601 55 -0.00037762 0.00054341 0.00029695 56 0.00000101 -0.00016111 -0.00025791 57 -0.00038712 0.00042039 -0.00031205 58 0.00026721 -0.00017141 0.00064651 59 0.00032409 -0.00003240 0.00014858 60 -0.00024521 0.00003949 -0.00030803 61 0.00001101 0.00013154 0.00046893 62 0.00006657 0.00024083 -0.00054123 63 0.00033477 0.00022343 -0.00071432 64 0.00026492 -0.00024849 0.00041001 65 0.00004265 -0.00009149 0.00040813 66 -0.00022791 -0.00008001 0.00028517 67 -0.00014265 -0.00021944 -0.00020723 68 0.00009906 -0.00005161 0.00039444 69 0.00059712 0.00040612 -0.00025230 70 0.00018817 -0.00007171 0.00008663 71 0.00023572 0.00074817 -0.00003128 72 0.00016374 0.00058818 0.00047468 73 0.00024783 -0.00072598 -0.00036881 74 -0.00037098 0.00001201 0.00002954 75 -0.00058383 0.00039418 -0.00014318 76 0.00011383 -0.00060907 -0.00014284 77 0.00035808 -0.00031388 0.00024689 78 0.00023192 -0.00022412 0.00038314 79 0.00010962 0.00018236 -0.00051597 80 -0.00074050 -0.00029978 -0.00029366 81 -0.00014003 0.00007708 0.00031986 82 0.00066702 0.00077773 -0.00054957 83 0.00014742 -0.00000014 0.00006681 84 -0.00039029 -0.00035483 -0.00018904 85 -0.00015802 -0.00035689 0.00001525 86 0.00050887 0.00069222 -0.00009553 Geometry at Step 17 6 -2.5258990 1.1868024 -0.0035111 6 -2.0350604 0.2725083 -1.1053645 6 -1.8333742 0.8359455 1.3010764 6 -2.1787743 2.6210807 -0.3637677 6 -1.9232800 3.2003032 -1.5925883 1 -1.8580468 2.8060529 -2.5943061 6 -2.5854452 0.0086607 -2.3414611 1 -3.5165589 0.2891225 -2.8086211 6 -2.3495806 0.3513405 2.4783460 1 -3.3538737 0.1046248 2.7850358 7 -1.2737755 0.2223522 3.2964112 7 -1.6989750 4.5031384 -1.3094395 7 -1.6374145 -0.7260297 -2.9761858 7 -2.0880849 3.5946059 0.5915303 7 -1.7967301 4.7306851 0.0190378 7 -0.5616177 -0.9092449 -2.1943892 7 -0.8054673 -0.3098553 -1.0592891 7 -0.4849672 0.9585993 1.4716193 7 -0.1447744 0.5819903 2.6829918 29 0.8688282 1.2656541 -0.0266425 8 -3.9310362 0.9475764 0.0951332 6 -4.7197942 1.9522187 0.7406204 1 -4.8083711 2.8548338 0.1239456 1 -5.7098346 1.5072319 0.8699647 1 -4.3179465 2.2319721 1.7209307 6 -1.5453900 -1.0259206 -4.4122715 1 -0.7611166 -1.7793761 -4.5136207 1 -2.4956451 -1.4573355 -4.7335011 6 -1.3494077 5.5962053 -2.2175191 1 -2.1571380 5.7102585 -2.9459853 1 -1.3315658 6.4915014 -1.5885935 6 -1.2341047 -0.3367032 4.6566281 1 -0.2584001 -0.0568025 5.0607298 1 -2.0092650 0.1618569 5.2430679 6 -1.2201909 0.2501149 -5.1662191 6 -0.0111860 0.9185479 -4.9149798 6 -2.1515051 0.8132002 -6.0450432 6 0.2512619 2.1418742 -5.5319297 1 0.7146449 0.4923906 -4.2264689 6 -1.8808425 2.0334549 -6.6729635 1 -3.0925988 0.3004641 -6.2317728 6 -0.6826539 2.7020030 -6.4119285 1 1.1772994 2.6661398 -5.3153662 1 -2.6105223 2.4636066 -7.3540928 1 -0.4762635 3.6580917 -6.8852512 6 -1.4316079 -1.8382510 4.6391767 6 -2.5336417 -2.4199839 5.2748696 6 -0.5141840 -2.6562612 3.9642352 6 -2.7164672 -3.8054876 5.2423739 1 -3.2499416 -1.7889196 5.7960329 6 -0.6993555 -4.0374516 3.9269863 1 0.3404501 -2.2063585 3.4641985 6 -1.8014329 -4.6161643 4.5668836 1 -3.5757916 -4.2490423 5.7386724 1 0.0158650 -4.6632467 3.3997957 1 -1.9453768 -5.6926810 4.5356763 6 -0.0190895 5.3862103 -2.9125104 6 0.1382720 5.7997719 -4.2404517 6 1.0685006 4.8227450 -2.2348987 6 1.3722183 5.6601750 -4.8810494 1 -0.7057375 6.2316878 -4.7725334 6 2.2986862 4.6760836 -2.8760584 1 0.9612391 4.4865321 -1.2078243 6 2.4543126 5.0954164 -4.2007295 1 1.4834833 5.9829211 -5.9129409 1 3.1291108 4.2296003 -2.3401362 1 3.4112403 4.9730457 -4.6996004 7 1.8177974 1.2681230 -1.5760514 16 3.2585626 0.5973099 -1.8082601 8 3.7963556 -0.1934815 -0.6837948 8 2.9153602 -0.0921652 -3.0896539 6 4.5108706 1.8067220 -2.2321941 6 5.3019549 2.3794490 -1.2322857 6 4.6452179 2.2014489 -3.5647443 6 6.2165083 3.3726829 -1.5784661 1 5.2009531 2.0516419 -0.2039727 6 5.5793068 3.1820488 -3.8950771 1 4.0323811 1.7387845 -4.3301715 6 6.3707869 3.7906041 -2.9104949 1 6.8277839 3.8260414 -0.8021456 1 5.6913879 3.4809597 -4.9343024 6 7.3501828 4.8814891 -3.2681373 1 8.3037978 4.7504014 -2.7436361 1 7.5492667 4.9033259 -4.3447315 1 6.9562348 5.8653022 -2.9814004 17 2.3354156 2.8266195 0.6611130 Energy of First State: -3219.9933208000 Energy of Second State: -3219.9933141200 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001283 (0.000700) NO RMS Gradient El.: 0.000347 (0.000500) YES Max Change of X: 0.004142 (0.004000) NO RMS Change of X: 0.001358 (0.002500) YES Difference in E: 0.000007 (0.000050) YES Overall Effective Gradient: 1 -0.00038192 0.00005714 0.00042377 2 -0.00033760 -0.00007094 -0.00053758 3 0.00008024 0.00008386 0.00013640 4 -0.00029824 0.00015362 -0.00044809 5 0.00007836 0.00005584 0.00061377 6 -0.00004054 -0.00023704 -0.00020162 7 0.00058615 0.00026913 0.00081089 8 -0.00028374 -0.00000641 -0.00057355 9 -0.00003328 -0.00001461 -0.00009757 10 -0.00092608 0.00030030 -0.00011656 11 0.00021647 -0.00020755 0.00003049 12 0.00009018 -0.00040488 -0.00005107 13 -0.00008377 0.00038838 0.00028776 14 -0.00032131 -0.00032073 -0.00007018 15 -0.00009875 -0.00011313 0.00014068 16 -0.00012795 0.00009170 -0.00008435 17 0.00042731 -0.00049308 0.00032626 18 -0.00000963 -0.00024053 -0.00026840 19 0.00012136 0.00002419 0.00027993 20 0.00057479 -0.00014175 -0.00013607 21 0.00008993 0.00011478 -0.00055946 22 -0.00066854 0.00030200 -0.00024404 23 0.00005370 0.00013184 -0.00028244 24 -0.00023297 0.00012220 0.00014012 25 0.00013311 -0.00022780 -0.00010360 26 0.00084683 -0.00034119 -0.00032151 27 -0.00005532 -0.00004626 -0.00011331 28 0.00021902 -0.00017877 0.00028028 29 -0.00009425 0.00017139 -0.00007116 30 -0.00013455 0.00005356 0.00013480 31 0.00017429 -0.00016365 0.00058276 32 -0.00009307 0.00003422 -0.00014172 33 0.00001294 0.00014059 0.00010848 34 -0.00004249 -0.00017420 0.00050011 35 -0.00004063 -0.00011150 0.00017914 36 0.00036083 0.00023595 -0.00005712 37 -0.00016387 0.00047005 -0.00020034 38 0.00005830 -0.00000940 0.00008262 39 0.00031981 -0.00013027 0.00007919 40 -0.00038436 -0.00027126 0.00012623 41 -0.00040006 -0.00016084 0.00015005 42 0.00016370 0.00032894 -0.00064945 43 -0.00017626 -0.00009937 -0.00017316 44 -0.00010709 0.00007988 0.00007598 45 -0.00010132 -0.00008918 0.00002370 46 -0.00004435 0.00061764 0.00034412 47 -0.00016176 -0.00124603 -0.00014020 48 -0.00022669 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0.00005879 15 -0.00021673 -0.00042541 0.00004168 16 0.00170418 -0.00158050 -0.00682543 17 0.00661023 0.00676368 0.00231254 18 -0.00137287 0.00351268 0.00297484 19 -0.00026449 -0.00002312 0.00133217 20 -0.03883546 -0.03119825 0.01996700 21 0.00053304 -0.00047059 -0.00033767 22 -0.00016399 0.00033382 0.00014888 23 0.00002831 -0.00006686 -0.00000193 24 0.00006325 -0.00004608 -0.00003467 25 0.00000986 -0.00004182 -0.00005387 26 0.00034549 -0.00065879 -0.00106049 27 -0.00001407 0.00001468 0.00007637 28 0.00000354 0.00001028 0.00024503 29 0.00004356 0.00007564 -0.00004648 30 -0.00001176 -0.00001061 0.00000817 31 0.00002038 -0.00002654 0.00000485 32 0.00010357 -0.00014722 0.00019590 33 -0.00001139 0.00002682 -0.00003531 34 -0.00000763 0.00004755 -0.00009279 35 -0.00006109 0.00034104 0.00012655 36 0.00016188 -0.00030899 0.00044765 37 -0.00027717 0.00001393 -0.00001902 38 -0.00012166 0.00001144 -0.00014534 39 0.00076840 0.00001164 0.00015040 40 -0.00009306 -0.00013579 -0.00001007 41 -0.00002390 0.00002285 -0.00001217 42 0.00011531 -0.00001780 0.00009687 43 -0.00002221 -0.00003836 0.00002468 44 0.00000713 -0.00002934 0.00000005 45 -0.00001250 -0.00000008 -0.00001402 46 -0.00001768 -0.00002884 -0.00005033 47 -0.00002014 0.00001970 0.00000629 48 -0.00001603 0.00001678 -0.00002096 49 0.00000535 0.00000385 -0.00000402 50 0.00000711 -0.00000363 0.00000147 51 -0.00000687 -0.00001100 -0.00001488 52 0.00003402 0.00000273 0.00002853 53 0.00000046 0.00000013 -0.00000735 54 0.00000613 0.00000455 0.00000211 55 0.00000611 -0.00000379 0.00001049 56 0.00000338 0.00000271 0.00000374 57 0.00001285 0.00005917 -0.00038656 58 -0.00018936 -0.00001526 0.00015526 59 -0.00025628 -0.00026454 0.00038442 60 0.00019608 -0.00004856 -0.00003482 61 0.00001177 0.00001791 -0.00002741 62 -0.00007873 -0.00022230 -0.00012653 63 0.00047027 -0.00022715 0.00035228 64 -0.00003322 -0.00002738 -0.00013307 65 0.00000294 0.00000480 0.00000573 66 -0.00009952 0.00021815 0.00024156 67 0.00000142 0.00004042 -0.00006964 68 -0.00727666 0.04455846 -0.01718583 69 0.01879273 -0.02996673 -0.03747914 70 -0.00040938 -0.00194743 0.00438769 71 0.01813104 -0.02100720 -0.00205349 72 -0.01088938 0.00792909 0.00549942 73 0.00178769 0.00245096 0.00209259 74 -0.00185498 0.00043053 -0.00249152 75 -0.00003500 -0.00292523 0.00260339 76 -0.00114181 0.00073824 0.00002810 77 0.00063243 -0.00210456 -0.00123397 78 -0.00107664 0.00035345 0.00047475 79 0.00008151 0.00081405 -0.00115779 80 -0.00003129 -0.00029717 -0.00013975 81 -0.00005612 -0.00022047 0.00021433 82 -0.00035520 -0.00028576 -0.00036663 83 -0.00029738 -0.00018555 0.00020552 84 -0.00020176 -0.00008253 0.00011788 85 -0.00022832 -0.00019318 0.00024362 86 0.01434724 0.02388873 0.02104904 Parallel Gradient: (RMS: 0.000347) 1 -0.00038255 0.00005799 0.00042433 2 -0.00033879 -0.00006848 -0.00053670 3 0.00007957 0.00008409 0.00013692 4 -0.00029817 0.00015362 -0.00044830 5 0.00007844 0.00005586 0.00061370 6 -0.00004056 -0.00023698 -0.00020167 7 0.00058708 0.00026885 0.00081246 8 -0.00028384 -0.00000656 -0.00057321 9 -0.00003336 -0.00001481 -0.00009784 10 -0.00092609 0.00030028 -0.00011658 11 0.00021706 -0.00020750 0.00002974 12 0.00009020 -0.00040498 -0.00005101 13 -0.00008175 0.00038777 0.00029020 14 -0.00032135 -0.00032066 -0.00007012 15 -0.00009896 -0.00011353 0.00014072 16 -0.00012635 0.00009022 -0.00009074 17 0.00043350 -0.00048676 0.00032843 18 -0.00001092 -0.00023724 -0.00026561 19 0.00012111 0.00002417 0.00028117 20 0.00053847 -0.00017092 -0.00011740 21 0.00009043 0.00011434 -0.00055977 22 -0.00066870 0.00030231 -0.00024390 23 0.00005373 0.00013178 -0.00028244 24 -0.00023291 0.00012215 0.00014009 25 0.00013312 -0.00022784 -0.00010365 26 0.00084715 -0.00034181 -0.00032250 27 -0.00005534 -0.00004624 -0.00011324 28 0.00021903 -0.00017876 0.00028051 29 -0.00009421 0.00017147 -0.00007120 30 -0.00013456 0.00005355 0.00013480 31 0.00017431 -0.00016367 0.00058276 32 -0.00009297 0.00003409 -0.00014154 33 0.00001293 0.00014062 0.00010844 34 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0.00031757 61 0.00029754 0.00005798 0.00052735 62 0.00005037 0.00000383 0.00036186 63 0.00040226 0.00002859 -0.00028671 64 -0.00015824 0.00013343 -0.00030611 65 0.00001812 0.00003298 0.00018149 66 -0.00017947 -0.00008468 0.00017882 67 -0.00032813 -0.00025594 -0.00010804 68 -0.00010281 -0.00002056 0.00025661 69 0.00097186 -0.00001977 -0.00000292 70 0.00013436 0.00018021 0.00016863 71 0.00006933 0.00085675 -0.00032202 72 -0.00040218 0.00034355 -0.00045362 73 0.00074987 -0.00058520 0.00061548 74 0.00038205 0.00042725 0.00004925 75 -0.00102865 0.00052125 -0.00037745 76 0.00019601 -0.00056526 -0.00008176 77 -0.00006633 -0.00025561 0.00005054 78 0.00004002 -0.00039853 0.00028260 79 0.00084142 -0.00029724 0.00022219 80 -0.00044305 -0.00003090 -0.00006605 81 -0.00028450 0.00010332 -0.00002914 82 0.00017288 0.00074184 -0.00052526 83 0.00007630 -0.00006090 -0.00002281 84 -0.00022003 -0.00022447 -0.00029479 85 -0.00012557 -0.00047268 -0.00004726 86 0.00037659 0.00056600 -0.00021051 Geometry at Step 18 6 -2.5268707 1.1860504 -0.0040989 6 -2.0370262 0.2709997 -1.1052958 6 -1.8342579 0.8356664 1.3005981 6 -2.1790845 2.6199423 -0.3647201 6 -1.9245810 3.1992126 -1.5941605 1 -1.8609891 2.8049834 -2.5956192 6 -2.5884749 0.0068397 -2.3416902 1 -3.5196004 0.2876670 -2.8082171 6 -2.3496133 0.3513342 2.4785520 1 -3.3533765 0.1040904 2.7856568 7 -1.2726555 0.2227071 3.2957272 7 -1.6999319 4.5022466 -1.3111487 7 -1.6405291 -0.7278837 -2.9765685 7 -2.0870513 3.5936002 0.5901526 7 -1.7963051 4.7296178 0.0172838 7 -0.5641846 -0.9106721 -2.1953697 7 -0.8075557 -0.3110894 -1.0599860 7 -0.4856896 0.9591659 1.4700540 7 -0.1442630 0.5830530 2.6808781 29 0.8682295 1.2667996 -0.0277953 8 -3.9325171 0.9486050 0.0954718 6 -4.7186350 1.9535786 0.7432112 1 -4.8072685 2.8569830 0.1273506 1 -5.7091840 1.5091477 0.8733049 1 -4.3158380 2.2325301 1.7231743 6 -1.5486528 -1.0255980 -4.4125745 1 -0.7641842 -1.7799480 -4.5144950 1 -2.4982889 -1.4566406 -4.7356427 6 -1.3504384 5.5950982 -2.2193174 1 -2.1578714 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1.3728130 5.6604140 -4.8814608 1 -0.7050004 6.2317196 -4.7749509 6 2.2983219 4.6768489 -2.8753995 1 0.9600809 4.4874361 -1.2073784 6 2.4545294 5.0953973 -4.1997851 1 1.4847475 5.9829236 -5.9130767 1 3.1292513 4.2302879 -2.3393353 1 3.4114712 4.9726621 -4.6985383 7 1.8174214 1.2698342 -1.5781865 16 3.2575063 0.5975715 -1.8090110 8 3.7944704 -0.1922160 -0.6831244 8 2.9149151 -0.0926002 -3.0901756 6 4.5118383 1.8064969 -2.2319935 6 5.3016591 2.3797824 -1.2313764 6 4.6470478 2.2011364 -3.5644461 6 6.2176827 3.3723745 -1.5766828 1 5.2005713 2.0525342 -0.2024149 6 5.5807999 3.1822345 -3.8947557 1 4.0337795 1.7389412 -4.3303023 6 6.3720200 3.7896208 -2.9094369 1 6.8286141 3.8270429 -0.8008534 1 5.6928991 3.4810379 -4.9341763 6 7.3503066 4.8809133 -3.2665654 1 8.3040031 4.7513532 -2.7426619 1 7.5503335 4.9044283 -4.3432483 1 6.9555091 5.8650664 -2.9801152 17 2.3334484 2.8288526 0.6587051 Energy of First State: -3219.9933378600 Energy of Second State: -3219.9933429300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001111 (0.000700) NO RMS Gradient El.: 0.000347 (0.000500) YES Max Change of X: 0.004185 (0.004000) NO RMS Change of X: 0.001356 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 -0.00003003 -0.00010755 -0.00014114 2 0.00033277 0.00015575 0.00079591 3 0.00004927 0.00008797 0.00005350 4 -0.00055640 -0.00033837 0.00042116 5 0.00025932 -0.00012191 -0.00036208 6 -0.00012020 -0.00010145 0.00024970 7 -0.00028486 0.00013982 -0.00045062 8 -0.00009583 -0.00000948 -0.00043603 9 -0.00111054 -0.00006249 0.00016300 10 -0.00062817 0.00037778 -0.00027855 11 0.00021946 -0.00030275 0.00016944 12 0.00005212 0.00024581 0.00010530 13 0.00037094 -0.00014711 0.00002451 14 -0.00021154 -0.00033524 -0.00026122 15 -0.00018711 -0.00021980 -0.00005921 16 -0.00014191 -0.00004102 -0.00041744 17 0.00013752 -0.00025486 0.00058053 18 0.00021785 -0.00018143 -0.00011168 19 0.00038497 0.00035353 -0.00043312 20 0.00048646 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0.00023477 0.00045524 -0.00031551 Geometry at Step 19 6 -2.5277186 1.1853909 -0.0046183 6 -2.0391467 0.2694130 -1.1058170 6 -1.8351575 0.8353482 1.3000468 6 -2.1789451 2.6190379 -0.3659004 6 -1.9260164 3.1982242 -1.5955247 1 -1.8637226 2.8040321 -2.5970279 6 -2.5911566 0.0049243 -2.3414867 1 -3.5224422 0.2863026 -2.8075302 6 -2.3490551 0.3513042 2.4787385 1 -3.3523535 0.1032209 2.7865469 7 -1.2716562 0.2232592 3.2948751 7 -1.7009267 4.5012588 -1.3128748 7 -1.6438775 -0.7295850 -2.9769835 7 -2.0858030 3.5928986 0.5890113 7 -1.7957314 4.7287614 0.0156108 7 -0.5664247 -0.9120029 -2.1960626 7 -0.8096734 -0.3119831 -1.0611108 7 -0.4866220 0.9598224 1.4685879 7 -0.1440984 0.5838040 2.6789964 29 0.8672104 1.2679213 -0.0292590 8 -3.9336792 0.9494528 0.0963532 6 -4.7175238 1.9546317 0.7456831 1 -4.8061128 2.8587801 0.1309299 1 -5.7080964 1.5109997 0.8764642 1 -4.3138304 2.2332879 1.7256495 6 -1.5514603 -1.0257544 -4.4130762 1 -0.7676228 -1.7799788 -4.5152232 1 -2.5012628 -1.4557788 -4.7378294 6 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State: -3219.9933672300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001061 (0.000700) NO RMS Gradient El.: 0.000306 (0.000500) YES Max Change of X: 0.004869 (0.004000) NO RMS Change of X: 0.001607 (0.002500) YES Difference in E: 0.000012 (0.000050) YES Overall Effective Gradient: 1 0.00022926 -0.00018971 -0.00024426 2 0.00047732 -0.00035027 0.00004404 3 -0.00028954 -0.00004340 0.00013022 4 -0.00033375 -0.00029720 0.00002527 5 0.00018679 -0.00018076 -0.00023355 6 -0.00012952 -0.00007117 0.00031429 7 0.00035918 -0.00006107 0.00006045 8 -0.00015124 0.00006234 -0.00047134 9 -0.00045445 0.00006018 0.00047774 10 -0.00056082 0.00036128 -0.00030668 11 -0.00002155 0.00012368 -0.00052211 12 -0.00003724 0.00003754 0.00013527 13 -0.00044512 0.00012096 -0.00012308 14 -0.00017110 -0.00011193 -0.00001466 15 -0.00024305 -0.00023213 -0.00010767 16 0.00046498 -0.00019886 0.00006934 17 -0.00042359 -0.00001762 0.00020471 18 0.00001132 -0.00001193 0.00003822 19 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0.00043261 0.00013647 -0.00025088 73 -0.00029982 -0.00001101 0.00016401 74 0.00038192 -0.00002812 0.00009775 75 0.00001290 -0.00001816 0.00095252 76 0.00055777 -0.00047557 0.00043113 77 0.00006231 0.00054902 -0.00097032 78 0.00003925 -0.00009050 0.00014777 79 0.00062204 -0.00028175 0.00019677 80 0.00006986 0.00066931 0.00024939 81 -0.00027626 0.00003324 -0.00037761 82 -0.00020857 -0.00106086 -0.00002043 83 -0.00029888 0.00013289 -0.00059786 84 0.00013428 0.00022280 -0.00021717 85 -0.00026535 0.00014844 -0.00013135 86 0.00015962 0.00045935 -0.00031372 Difference Gradient: (RMS * DE: 0.006324) 1 -0.00067604 0.00091259 0.00060379 2 -0.00125415 0.00261284 0.00094838 3 -0.00071948 0.00024133 0.00055265 4 0.00007869 -0.00000156 -0.00022513 5 0.00007815 0.00001823 -0.00007159 6 -0.00002519 0.00006367 -0.00006043 7 0.00099069 -0.00031645 0.00165664 8 -0.00011410 -0.00015048 0.00035904 9 -0.00009043 -0.00021855 -0.00029173 10 -0.00000848 -0.00002532 -0.00002398 11 0.00064297 0.00006282 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65 0.00000288 0.00000485 0.00000570 66 -0.00010091 0.00021754 0.00024219 67 0.00000155 0.00004040 -0.00006974 68 -0.00707044 0.04449099 -0.01742935 69 0.01875777 -0.02985255 -0.03732430 70 -0.00038381 -0.00194913 0.00437321 71 0.01800061 -0.02101875 -0.00196211 72 -0.01084643 0.00789332 0.00546526 73 0.00179215 0.00245785 0.00208593 74 -0.00184719 0.00044868 -0.00250221 75 -0.00004609 -0.00292351 0.00260701 76 -0.00113859 0.00073930 0.00002551 77 0.00062863 -0.00210219 -0.00123502 78 -0.00106935 0.00035545 0.00047449 79 0.00007997 0.00081912 -0.00116161 80 -0.00002798 -0.00029828 -0.00013778 81 -0.00005531 -0.00021987 0.00021291 82 -0.00035497 -0.00028885 -0.00036417 83 -0.00029689 -0.00018480 0.00020548 84 -0.00020276 -0.00008283 0.00011761 85 -0.00022823 -0.00019383 0.00024291 86 0.01426445 0.02388263 0.02104096 Parallel Gradient: (RMS: 0.000306) 1 0.00023038 -0.00019122 -0.00024526 2 0.00047940 -0.00035461 0.00004246 3 -0.00028834 -0.00004380 0.00012930 4 -0.00033388 -0.00029720 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0.6545960 Energy of First State: -3219.9933701500 Energy of Second State: -3219.9933789400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001263 (0.000700) NO RMS Gradient El.: 0.000324 (0.000500) YES Max Change of X: 0.004557 (0.004000) NO RMS Change of X: 0.001492 (0.002500) YES Difference in E: 0.000009 (0.000050) YES Overall Effective Gradient: 1 -0.00024537 -0.00042699 -0.00076184 2 -0.00050365 0.00015502 0.00048126 3 0.00017756 -0.00016744 0.00057155 4 0.00014372 -0.00012500 -0.00018074 5 -0.00003058 -0.00019576 0.00022054 6 -0.00009254 -0.00012069 0.00007662 7 -0.00070110 0.00010885 -0.00045105 8 0.00060232 -0.00004087 0.00001979 9 -0.00046220 0.00032964 -0.00008433 10 -0.00008548 0.00038687 -0.00030565 11 0.00034537 0.00050945 -0.00024001 12 -0.00004561 -0.00022155 -0.00025021 13 0.00028137 -0.00027231 -0.00025464 14 -0.00025116 -0.00024755 0.00012074 15 -0.00022557 0.00011859 0.00007951 16 0.00027771 -0.00034004 0.00005415 17 0.00021986 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-0.00002064 71 -0.00023264 -0.00017298 -0.00044021 72 0.00052717 -0.00067043 0.00013706 73 -0.00031656 0.00061194 0.00095002 74 0.00016807 -0.00003028 -0.00076966 75 0.00056584 -0.00052128 0.00042010 76 0.00060410 -0.00026757 0.00006858 77 -0.00011048 -0.00001909 -0.00016527 78 0.00033921 0.00033080 0.00034612 79 -0.00031604 -0.00034861 0.00021948 80 0.00037950 0.00101939 0.00060293 81 -0.00008863 0.00025359 -0.00086856 82 -0.00058346 -0.00003122 -0.00017186 83 0.00008624 0.00007883 -0.00054873 84 0.00017256 0.00025636 0.00019384 85 -0.00001648 -0.00064746 -0.00040757 86 0.00002168 0.00033237 -0.00042291 Difference Gradient: (RMS * DE: 0.006323) 1 -0.00067262 0.00091212 0.00060503 2 -0.00124569 0.00260262 0.00095274 3 -0.00071811 0.00023833 0.00056053 4 0.00007634 -0.00000077 -0.00022705 5 0.00007733 0.00001768 -0.00007137 6 -0.00002535 0.00006432 -0.00006093 7 0.00098649 -0.00032102 0.00164793 8 -0.00011352 -0.00014881 0.00035845 9 -0.00009433 -0.00021819 -0.00029207 10 -0.00000822 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5.8643344 -2.9753331 17 2.3263165 2.8330677 0.6533955 Energy of First State: -3219.9933843800 Energy of Second State: -3219.9933842900 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001121 (0.000700) NO RMS Gradient El.: 0.000331 (0.000500) YES Max Change of X: 0.008585 (0.004000) NO RMS Change of X: 0.002841 (0.002500) NO Difference in E: 0.000000 (0.000050) YES Overall Effective Gradient: 1 -0.00053927 -0.00007908 -0.00016315 2 -0.00081085 -0.00033490 -0.00062977 3 -0.00076581 -0.00000792 -0.00026545 4 0.00030693 -0.00030664 0.00039222 5 -0.00006899 -0.00016888 -0.00035388 6 -0.00007307 -0.00013104 0.00005976 7 0.00098530 -0.00051017 0.00040685 8 0.00003661 0.00018936 -0.00019603 9 0.00028499 0.00041761 0.00002851 10 0.00000029 0.00033074 -0.00017664 11 -0.00068064 0.00053844 0.00007049 12 -0.00001643 0.00000607 0.00003545 13 0.00018295 -0.00019590 0.00012942 14 -0.00023465 -0.00011666 -0.00006238 15 -0.00027238 -0.00007080 0.00012165 16 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-2.7323217 1 7.5553174 4.9088151 -4.3337520 1 6.9529889 5.8643915 -2.9712387 17 2.3218686 2.8346046 0.6516442 Energy of First State: -3219.9934061900 Energy of Second State: -3219.9933931300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001446 (0.000700) NO RMS Gradient El.: 0.000409 (0.000500) YES Max Change of X: 0.007699 (0.004000) NO RMS Change of X: 0.002543 (0.002500) NO Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 -0.00047674 0.00000213 0.00029621 2 0.00091110 -0.00057613 0.00042507 3 -0.00136223 -0.00002905 -0.00067689 4 0.00072602 0.00041768 -0.00090555 5 -0.00026688 0.00029803 0.00144612 6 0.00002950 -0.00040458 -0.00082614 7 -0.00098794 -0.00045917 -0.00111247 8 0.00099845 -0.00003775 0.00039869 9 0.00038099 0.00054739 -0.00023165 10 0.00011668 0.00022188 0.00010935 11 -0.00107877 0.00040393 0.00093537 12 -0.00012068 -0.00081085 0.00026513 13 0.00017598 -0.00053564 0.00009628 14 -0.00021046 -0.00002750 0.00019947 15 -0.00029072 -0.00027070 0.00002883 16 -0.00028402 -0.00004429 0.00090539 17 -0.00069565 -0.00006892 -0.00078064 18 0.00014485 0.00026199 -0.00019882 19 -0.00063615 0.00012983 0.00005380 20 0.00013105 0.00009594 -0.00049697 21 -0.00009242 0.00016627 0.00010645 22 0.00018562 -0.00032010 -0.00026446 23 -0.00014027 0.00011609 0.00025952 24 0.00042632 0.00009664 -0.00035695 25 -0.00013126 0.00040612 -0.00013522 26 0.00023581 0.00010247 -0.00021868 27 0.00016871 0.00046917 0.00043140 28 -0.00038476 -0.00022479 -0.00050310 29 -0.00003028 -0.00015351 0.00001038 30 0.00034501 0.00017069 0.00050738 31 0.00007031 -0.00000847 0.00019138 32 -0.00020088 -0.00033582 0.00017920 33 0.00006641 -0.00004288 0.00038033 34 0.00027538 0.00024081 -0.00005618 35 0.00012715 -0.00030999 0.00009218 36 -0.00021422 0.00064997 -0.00063167 37 0.00005985 0.00022862 -0.00009063 38 -0.00021660 -0.00037461 -0.00018989 39 0.00016904 0.00003658 -0.00010403 40 0.00047298 0.00011067 0.00013853 41 0.00012737 0.00013700 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0.00019359 0.00024701 69 -0.00000412 0.00061335 -0.00060598 70 -0.00031865 0.00021320 -0.00099492 71 -0.00001132 -0.00076331 0.00037679 72 0.00060157 -0.00058665 0.00018917 73 0.00109169 0.00079326 0.00052718 74 0.00012712 -0.00033154 -0.00001638 75 0.00054241 -0.00049013 -0.00105436 76 0.00006518 0.00017589 0.00016706 77 0.00004462 -0.00067772 0.00049955 78 0.00006823 0.00033006 -0.00034837 79 -0.00057485 0.00047514 0.00004717 80 0.00035760 0.00084922 0.00027886 81 0.00004898 0.00040599 0.00018382 82 0.00021600 -0.00049862 -0.00011703 83 0.00035123 -0.00000909 -0.00029725 84 -0.00009285 0.00006554 0.00015695 85 -0.00064138 -0.00004153 -0.00009229 86 0.00005398 0.00043326 -0.00031688 Difference Gradient: (RMS * DE: 0.006325) 1 -0.00067033 0.00091358 0.00060658 2 -0.00123159 0.00257461 0.00096841 3 -0.00071738 0.00023725 0.00055962 4 0.00007373 -0.00000286 -0.00023432 5 0.00007620 0.00001708 -0.00007206 6 -0.00002598 0.00006620 -0.00006268 7 0.00098102 -0.00033694 0.00162540 8 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0.00001795 -0.00002775 62 -0.00007720 -0.00029602 -0.00008462 63 0.00048168 -0.00023596 0.00035910 64 -0.00003808 -0.00002469 -0.00014599 65 0.00000288 0.00000496 0.00000602 66 -0.00010207 0.00021694 0.00024396 67 0.00000166 0.00004072 -0.00006962 68 -0.00681797 0.04440451 -0.01805580 69 0.01916393 -0.02973860 -0.03700779 70 -0.00046525 -0.00192957 0.00437564 71 0.01771197 -0.02087773 -0.00170913 72 -0.01081071 0.00784627 0.00539297 73 0.00177253 0.00246076 0.00208422 74 -0.00183526 0.00046352 -0.00253092 75 -0.00003037 -0.00292293 0.00259871 76 -0.00113509 0.00074206 0.00001364 77 0.00061433 -0.00209685 -0.00123399 78 -0.00104311 0.00036047 0.00046655 79 0.00007903 0.00081853 -0.00114880 80 -0.00002910 -0.00029831 -0.00013777 81 -0.00005487 -0.00022241 0.00021238 82 -0.00035457 -0.00028184 -0.00035840 83 -0.00029651 -0.00018545 0.00020366 84 -0.00020354 -0.00008365 0.00011692 85 -0.00022909 -0.00019195 0.00023979 86 0.01429124 0.02390074 0.02108752 Parallel Gradient: (RMS: 0.000409) 1 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0.00040558 0.00018420 82 0.00021535 -0.00049914 -0.00011768 83 0.00035069 -0.00000943 -0.00029687 84 -0.00009322 0.00006539 0.00015717 85 -0.00064180 -0.00004188 -0.00009185 86 0.00008011 0.00047696 -0.00027832 Geometry at Step 23 6 -2.5310438 1.1841543 -0.0053723 6 -2.0516092 0.2633570 -1.1081471 6 -1.8346367 0.8345457 1.2971987 6 -2.1782709 2.6158655 -0.3714962 6 -1.9346436 3.1942997 -1.6041106 1 -1.8793492 2.8007308 -2.6059751 6 -2.6086069 -0.0049188 -2.3394054 1 -3.5426478 0.2773493 -2.8004630 6 -2.3428370 0.3486032 2.4778583 1 -3.3423478 0.0942153 2.7926267 7 -1.2629580 0.2247994 3.2909866 7 -1.7060665 4.4975958 -1.3229469 7 -1.6644469 -0.7392517 -2.9795978 7 -2.0764803 3.5903108 0.5822419 7 -1.7897334 4.7255529 0.0062888 7 -0.5828203 -0.9190201 -2.2024512 7 -0.8210243 -0.3169555 -1.0679879 7 -0.4865197 0.9639558 1.4619677 7 -0.1387271 0.5899429 2.6720288 29 0.8563381 1.2744120 -0.0440207 8 -3.9367836 0.9542591 0.1040017 6 -4.7113476 1.9608388 0.7618708 1 -4.8004759 2.8680845 0.1524648 1 -5.7029305 1.5215895 0.8955824 1 -4.2994399 2.2340838 1.7400604 6 -1.5695324 -1.0271110 -4.4187047 1 -0.7879147 -1.7831782 -4.5209772 1 -2.5211072 -1.4490322 -4.7503891 6 -1.3595715 5.5877934 -2.2354802 1 -2.1629457 5.6903445 -2.9697724 1 -1.3540860 6.4885462 -1.6143850 6 -1.2128025 -0.3369162 4.6503721 1 -0.2325126 -0.0609125 5.0455164 1 -1.9806842 0.1658077 5.2427020 6 -1.2313315 0.2517711 -5.1631513 6 -0.0245792 0.9183566 -4.8956726 6 -2.1482878 0.8165083 -6.0553036 6 0.2495487 2.1411375 -5.5094856 1 0.6914495 0.4914691 -4.1986235 6 -1.8665558 2.0362504 -6.6794052 1 -3.0868037 0.3058840 -6.2567023 6 -0.6712804 2.7029491 -6.4018835 1 1.1742815 2.6627761 -5.2813288 1 -2.5863768 2.4660537 -7.3706868 1 -0.4566623 3.6577061 -6.8742003 6 -1.4145887 -1.8384714 4.6361384 6 -2.5171515 -2.4145091 5.2757615 6 -0.5014178 -2.6612029 3.9611427 6 -2.7068796 -3.7995088 5.2434714 1 -3.2289426 -1.7813407 5.8002518 6 -0.6939042 -4.0423643 3.9243960 1 0.3555217 -2.2148348 3.4617139 6 -1.7978499 -4.6144092 4.5664257 1 -3.5673501 -4.2384596 5.7409720 1 0.0164160 -4.6727240 3.3965765 1 -1.9476906 -5.6905330 4.5373756 6 -0.0232590 5.3847344 -2.9211630 6 0.1404726 5.7977164 -4.2487233 6 1.0618328 4.8257819 -2.2352760 6 1.3777917 5.6611291 -4.8830969 1 -0.7011615 6.2247146 -4.7890735 6 2.2951790 4.6805158 -2.8717705 1 0.9474832 4.4939895 -1.2070745 6 2.4567892 5.0982325 -4.1959683 1 1.4934241 5.9821613 -5.9150288 1 3.1268174 4.2372104 -2.3347935 1 3.4171033 4.9757131 -4.6886072 7 1.8091636 1.2770609 -1.5902475 16 3.2495369 0.6010909 -1.8096768 8 3.7759896 -0.1871383 -0.6787580 8 2.9144152 -0.0991187 -3.0873739 6 4.5123807 1.8058383 -2.2291930 6 5.3012651 2.3812792 -1.2282218 6 4.6533288 2.1981246 -3.5622202 6 6.2231322 3.3690707 -1.5727629 1 5.1889566 2.0666812 -0.1971329 6 5.5893529 3.1789724 -3.8884982 1 4.0422758 1.7408065 -4.3325357 6 6.3781414 3.7882337 -2.9034992 1 6.8336177 3.8238209 -0.7966418 1 5.7044210 3.4806969 -4.9260046 6 7.3543753 4.8837744 -3.2551527 1 8.3071349 4.7561447 -2.7277592 1 7.5569415 4.9098820 -4.3307173 1 6.9526847 5.8645402 -2.9675305 17 2.3178463 2.8354859 0.6503914 Energy of First State: -3219.9934242300 Energy of Second State: -3219.9934101800 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.002660 (0.000700) NO RMS Gradient El.: 0.000485 (0.000500) YES Max Change of X: 0.004780 (0.004000) NO RMS Change of X: 0.001548 (0.002500) YES Difference in E: 0.000014 (0.000050) YES Overall Effective Gradient: 1 0.00024757 0.00047876 0.00044925 2 -0.00090318 -0.00092284 -0.00249066 3 -0.00041327 0.00017371 -0.00032554 4 0.00004712 -0.00066560 0.00077060 5 0.00006368 -0.00077099 -0.00221067 6 -0.00001934 0.00017616 0.00064099 7 0.00266032 -0.00112162 0.00208174 8 -0.00069899 0.00040502 -0.00049617 9 0.00011477 0.00048335 -0.00013115 10 -0.00014601 0.00007911 0.00041067 11 -0.00087095 0.00044344 0.00058630 12 0.00008654 0.00060163 0.00063277 13 -0.00146901 0.00021379 0.00035575 14 -0.00004016 0.00017808 0.00027792 15 -0.00028645 -0.00032784 0.00030499 16 0.00002435 -0.00032369 0.00062505 17 -0.00027810 -0.00014561 -0.00015711 18 -0.00001733 0.00006748 -0.00037343 19 -0.00045018 0.00029189 0.00062016 20 -0.00046810 0.00016503 -0.00067300 21 -0.00044246 0.00027355 0.00026543 22 0.00009152 -0.00029274 -0.00049902 23 -0.00022853 0.00005554 0.00028956 24 0.00028301 0.00008340 -0.00047021 25 0.00014934 0.00035749 0.00001826 26 0.00059837 -0.00043013 -0.00065657 27 0.00033331 0.00043982 0.00033804 28 -0.00048105 -0.00010168 -0.00050804 29 -0.00015620 -0.00032623 -0.00000222 30 0.00033646 0.00022907 0.00044308 31 0.00005756 -0.00005672 0.00013990 32 -0.00007878 -0.00031167 -0.00005945 33 -0.00008825 -0.00016545 0.00011151 34 0.00004908 0.00030617 0.00003240 35 -0.00020687 -0.00008202 -0.00024526 36 0.00066327 -0.00032457 0.00048769 37 -0.00040161 -0.00021399 -0.00007547 38 0.00038746 0.00065163 -0.00021011 39 -0.00022056 0.00031917 -0.00051737 40 -0.00018000 0.00023223 -0.00013159 41 0.00027451 0.00018871 0.00015063 42 0.00009969 0.00015910 -0.00012912 43 -0.00012752 -0.00006704 -0.00027018 44 -0.00000004 -0.00029050 0.00035274 45 -0.00016260 -0.00014457 -0.00014596 46 0.00021149 -0.00035149 0.00040963 47 0.00023339 -0.00004031 0.00004241 48 -0.00004047 -0.00005791 0.00017342 49 0.00009499 -0.00025804 -0.00013446 50 -0.00016328 -0.00031674 0.00031567 51 -0.00025322 -0.00047569 0.00004196 52 0.00010679 0.00020252 0.00030254 53 -0.00003065 0.00028651 0.00013742 54 0.00011982 -0.00004035 -0.00038086 55 -0.00032198 -0.00004985 0.00001231 56 -0.00014484 -0.00022946 0.00005240 57 0.00011288 0.00002115 0.00039151 58 0.00018675 0.00023771 0.00044416 59 0.00027789 -0.00013849 0.00006088 60 -0.00012545 0.00024562 -0.00025730 61 0.00036972 0.00011387 -0.00026601 62 -0.00042579 -0.00007269 -0.00017795 63 -0.00031862 0.00019855 0.00054562 64 -0.00014631 -0.00013486 0.00015999 65 -0.00000709 -0.00003608 0.00012628 66 0.00038068 0.00008564 -0.00049458 67 -0.00009860 -0.00035637 -0.00003687 68 0.00014936 0.00022265 0.00008850 69 0.00000900 0.00045754 0.00057409 70 -0.00056620 0.00012555 -0.00131548 71 0.00007286 -0.00097019 0.00015286 72 0.00074898 0.00018409 0.00044927 73 0.00093911 -0.00063157 -0.00004771 74 -0.00005852 -0.00070153 -0.00013932 75 0.00091353 0.00066490 -0.00073979 76 -0.00009199 0.00069460 -0.00005605 77 0.00056336 -0.00013427 0.00096332 78 0.00001880 0.00027384 -0.00040555 79 -0.00045686 -0.00008755 -0.00055510 80 -0.00000020 0.00033469 -0.00055948 81 0.00001509 0.00028350 0.00092657 82 0.00036035 0.00061441 -0.00025609 83 0.00047276 -0.00015621 0.00001817 84 -0.00030185 -0.00018861 0.00010568 85 -0.00058748 -0.00022801 -0.00001043 86 0.00004938 0.00044107 -0.00026876 Difference Gradient: (RMS * DE: 0.006328) 1 -0.00067230 0.00091649 0.00060812 2 -0.00121945 0.00256156 0.00097155 3 -0.00071981 0.00023695 0.00055755 4 0.00007219 -0.00000293 -0.00024051 5 0.00007665 0.00001661 -0.00007333 6 -0.00002672 0.00006713 -0.00006361 7 0.00097070 -0.00034417 0.00161596 8 -0.00010752 -0.00014242 0.00035643 9 -0.00009716 -0.00022081 -0.00029328 10 -0.00000835 -0.00002596 -0.00002369 11 0.00063693 0.00005591 -0.00079281 12 0.00002156 -0.00009778 0.00006262 13 0.00215451 -0.00058151 0.00263008 14 -0.00004769 0.00008128 0.00005726 15 -0.00022226 -0.00042944 0.00004533 16 0.00154841 -0.00154691 -0.00670101 17 0.00638399 0.00680679 0.00221105 18 -0.00132082 0.00354056 0.00299712 19 -0.00026437 -0.00002283 0.00134790 20 -0.03905286 -0.03138485 0.02006010 21 0.00052665 -0.00047177 -0.00034170 22 -0.00015853 0.00033263 0.00015373 23 0.00002740 -0.00006706 -0.00000227 24 0.00006251 -0.00004586 -0.00003543 25 0.00000911 -0.00004138 -0.00005406 26 0.00035138 -0.00066362 -0.00107483 27 -0.00001568 0.00001255 0.00007559 28 0.00000282 0.00000796 0.00024217 29 0.00004170 0.00007567 -0.00004800 30 -0.00001144 -0.00000982 0.00000856 31 0.00002052 -0.00002636 0.00000570 32 0.00010287 -0.00014861 0.00019248 33 -0.00001175 0.00002757 -0.00003498 34 -0.00000837 0.00004815 -0.00009288 35 -0.00006332 0.00034122 0.00012083 36 0.00014498 -0.00032267 0.00046071 37 -0.00027703 0.00001454 -0.00002309 38 -0.00011887 0.00001134 -0.00014587 39 0.00079778 0.00003318 0.00016939 40 -0.00009595 -0.00014081 -0.00001052 41 -0.00002428 0.00002494 -0.00001131 42 0.00011703 -0.00001744 0.00010158 43 -0.00002278 -0.00004049 0.00002635 44 0.00000719 -0.00002965 0.00000009 45 -0.00001175 -0.00000040 -0.00001465 46 -0.00001872 -0.00002870 -0.00004868 47 -0.00001983 0.00001921 0.00000644 48 -0.00001517 0.00001681 -0.00002133 49 0.00000526 0.00000365 -0.00000420 50 0.00000710 -0.00000355 0.00000147 51 -0.00000727 -0.00001106 -0.00001469 52 0.00003378 0.00000268 0.00002869 53 0.00000038 -0.00000006 -0.00000735 54 0.00000606 0.00000446 0.00000217 55 0.00000617 -0.00000380 0.00001041 56 0.00000336 0.00000256 0.00000377 57 0.00000929 0.00006400 -0.00040139 58 -0.00019918 -0.00001760 0.00016461 59 -0.00025759 -0.00031981 0.00041471 60 0.00021103 -0.00005158 -0.00003340 61 0.00001211 0.00001804 -0.00002773 62 -0.00007504 -0.00030672 -0.00007727 63 0.00048252 -0.00023592 0.00035837 64 -0.00003910 -0.00002414 -0.00014834 65 0.00000284 0.00000497 0.00000607 66 -0.00010279 0.00021490 0.00024439 67 0.00000172 0.00004069 -0.00006934 68 -0.00673323 0.04443803 -0.01822941 69 0.01925428 -0.02972868 -0.03688802 70 -0.00046732 -0.00191585 0.00438034 71 0.01764789 -0.02087358 -0.00162837 72 -0.01079589 0.00787896 0.00536215 73 0.00174663 0.00244544 0.00208153 74 -0.00183657 0.00045046 -0.00252811 75 -0.00001571 -0.00292336 0.00258218 76 -0.00113509 0.00074489 0.00000942 77 0.00062153 -0.00209143 -0.00122583 78 -0.00103852 0.00036047 0.00046394 79 0.00007230 0.00082015 -0.00114223 80 -0.00002975 -0.00029780 -0.00013711 81 -0.00005550 -0.00022370 0.00021161 82 -0.00035293 -0.00027675 -0.00035613 83 -0.00029532 -0.00018574 0.00020154 84 -0.00020266 -0.00008384 0.00011649 85 -0.00022776 -0.00019067 0.00023831 86 0.01429888 0.02387650 0.02109990 Parallel Gradient: (RMS: 0.000485) 1 0.00024624 0.00048056 0.00045045 2 -0.00090558 -0.00091780 -0.00248875 3 -0.00041469 0.00017417 -0.00032444 4 0.00004726 -0.00066561 0.00077013 5 0.00006383 -0.00077095 -0.00221082 6 -0.00001939 0.00017630 0.00064086 7 0.00266223 -0.00112229 0.00208491 8 -0.00069920 0.00040474 -0.00049547 9 0.00011458 0.00048292 -0.00013173 10 -0.00014602 0.00007906 0.00041062 11 -0.00086970 0.00044355 0.00058475 12 0.00008659 0.00060144 0.00063289 13 -0.00146477 0.00021265 0.00036092 14 -0.00004025 0.00017823 0.00027803 15 -0.00028689 -0.00032869 0.00030508 16 0.00002740 -0.00032674 0.00061187 17 -0.00026555 -0.00013222 -0.00015276 18 -0.00001993 0.00007445 -0.00036754 19 -0.00045070 0.00029185 0.00062281 20 -0.00054492 0.00010330 -0.00063354 21 -0.00044142 0.00027263 0.00026476 22 0.00009121 -0.00029208 -0.00049872 23 -0.00022847 0.00005541 0.00028955 24 0.00028314 0.00008331 -0.00047028 25 0.00014936 0.00035741 0.00001815 26 0.00059906 -0.00043144 -0.00065869 27 0.00033328 0.00043984 0.00033819 28 -0.00048104 -0.00010166 -0.00050756 29 -0.00015611 -0.00032608 -0.00000231 30 0.00033644 0.00022905 0.00044310 31 0.00005760 -0.00005677 0.00013992 32 -0.00007858 -0.00031196 -0.00005907 33 -0.00008827 -0.00016540 0.00011144 34 0.00004907 0.00030627 0.00003221 35 -0.00020700 -0.00008135 -0.00024503 36 0.00066355 -0.00032520 0.00048860 37 -0.00040216 -0.00021396 -0.00007552 38 0.00038722 0.00065165 -0.00021040 39 -0.00021899 0.00031924 -0.00051704 40 -0.00018019 0.00023195 -0.00013161 41 0.00027447 0.00018875 0.00015061 42 0.00009992 0.00015906 -0.00012892 43 -0.00012756 -0.00006712 -0.00027013 44 -0.00000003 -0.00029056 0.00035274 45 -0.00016262 -0.00014457 -0.00014599 46 0.00021146 -0.00035155 0.00040954 47 0.00023335 -0.00004027 0.00004242 48 -0.00004050 -0.00005788 0.00017338 49 0.00009500 -0.00025803 -0.00013446 50 -0.00016326 -0.00031675 0.00031568 51 -0.00025323 -0.00047571 0.00004193 52 0.00010686 0.00020253 0.00030259 53 -0.00003065 0.00028651 0.00013741 54 0.00011984 -0.00004034 -0.00038085 55 -0.00032196 -0.00004986 0.00001233 56 -0.00014483 -0.00022945 0.00005241 57 0.00011290 0.00002127 0.00039072 58 0.00018636 0.00023768 0.00044448 59 0.00027738 -0.00013912 0.00006169 60 -0.00012504 0.00024552 -0.00025737 61 0.00036974 0.00011390 -0.00026607 62 -0.00042594 -0.00007329 -0.00017810 63 -0.00031767 0.00019808 0.00054633 64 -0.00014639 -0.00013491 0.00015970 65 -0.00000708 -0.00003607 0.00012629 66 0.00038048 0.00008606 -0.00049410 67 -0.00009860 -0.00035629 -0.00003701 68 0.00013612 0.00031006 0.00005264 69 0.00004687 0.00039907 0.00050153 70 -0.00056712 0.00012179 -0.00130686 71 0.00010757 -0.00101125 0.00014966 72 0.00072775 0.00019959 0.00045982 73 0.00094254 -0.00062676 -0.00004362 74 -0.00006213 -0.00070064 -0.00014429 75 0.00091350 0.00065915 -0.00073471 76 -0.00009422 0.00069607 -0.00005603 77 0.00056459 -0.00013839 0.00096091 78 0.00001676 0.00027455 -0.00040464 79 -0.00045672 -0.00008594 -0.00055735 80 -0.00000025 0.00033410 -0.00055975 81 0.00001498 0.00028306 0.00092698 82 0.00035965 0.00061387 -0.00025679 83 0.00047218 -0.00015657 0.00001856 84 -0.00030225 -0.00018877 0.00010591 85 -0.00058793 -0.00022838 -0.00000996 86 0.00007751 0.00048803 -0.00022725 Geometry at Step 24 6 -2.5313515 1.1838554 -0.0053535 6 -2.0533796 0.2630760 -1.1077081 6 -1.8337522 0.8343350 1.2969026 6 -2.1786128 2.6157197 -0.3726189 6 -1.9360635 3.1941027 -1.6048304 1 -1.8819424 2.8003282 -2.6075888 6 -2.6124292 -0.0055897 -2.3394999 1 -3.5464884 0.2755788 -2.7990958 6 -2.3413650 0.3474026 2.4778634 1 -3.3406170 0.0922107 2.7936316 7 -1.2606228 0.2241361 3.2897057 7 -1.7069345 4.4969922 -1.3251613 7 -1.6672290 -0.7404841 -2.9800339 7 -2.0745583 3.5899873 0.5807716 7 -1.7882008 4.7252847 0.0043991 7 -0.5855996 -0.9196282 -2.2041729 7 -0.8224820 -0.3176514 -1.0689934 7 -0.4858014 0.9643913 1.4611990 7 -0.1367530 0.5906018 2.6707010 29 0.8541758 1.2753937 -0.0460072 8 -3.9369165 0.9547584 0.1054433 6 -4.7104618 1.9621313 0.7651734 1 -4.7993927 2.8694518 0.1558664 1 -5.7026077 1.5234406 0.8993675 1 -4.2967797 2.2335787 1.7426495 6 -1.5730389 -1.0271256 -4.4194357 1 -0.7916968 -1.7843940 -4.5225622 1 -2.5242568 -1.4475590 -4.7517660 6 -1.3609942 5.5869999 -2.2383274 1 -2.1641413 5.6875385 -2.9736761 1 -1.3571662 6.4884439 -1.6183942 6 -1.2097450 -0.3366164 4.6490636 1 -0.2292409 -0.0613764 5.0427118 1 -1.9775465 0.1660781 5.2422639 6 -1.2327348 0.2520059 -5.1626643 6 -0.0263718 0.9183280 -4.8928996 6 -2.1480193 0.8170079 -6.0567969 6 0.2488964 2.1409216 -5.5061840 1 0.6883909 0.4910278 -4.1944723 6 -1.8646008 2.0365223 -6.6800329 1 -3.0862567 0.3061919 -6.2602581 6 -0.6696596 2.7029827 -6.4005052 1 1.1740242 2.6621722 -5.2765492 1 -2.5830030 2.4665777 -7.3733666 1 -0.4538243 3.6577996 -6.8722949 6 -1.4125717 -1.8380567 4.6351215 6 -2.5150764 -2.4135582 5.2753278 6 -0.5001094 -2.6615383 3.9603208 6 -2.7057173 -3.7983129 5.2436707 1 -3.2258523 -1.7797420 5.8003168 6 -0.6930116 -4.0423433 3.9238765 1 0.3575873 -2.2163057 3.4608219 6 -1.7972501 -4.6142685 4.5662978 1 -3.5659613 -4.2368630 5.7417522 1 0.0167733 -4.6737028 3.3964919 1 -1.9477468 -5.6899302 4.5375749 6 -0.0239656 5.3844253 -2.9227421 6 0.1409014 5.7970249 -4.2500224 6 1.0606665 4.8261921 -2.2360873 6 1.3787697 5.6610106 -4.8833099 1 -0.7010857 6.2229590 -4.7902368 6 2.2947500 4.6811867 -2.8713768 1 0.9456594 4.4949070 -1.2079858 6 2.4575130 5.0988266 -4.1954734 1 1.4946554 5.9819469 -5.9153376 1 3.1257192 4.2382591 -2.3333764 1 3.4183100 4.9769338 -4.6870086 7 1.8074982 1.2776629 -1.5918990 16 3.2483979 0.6009248 -1.8092371 8 3.7735379 -0.1868772 -0.6767585 8 2.9146040 -0.0989250 -3.0869445 6 4.5110686 1.8063027 -2.2291719 6 5.3002307 2.3811694 -1.2285505 6 4.6538834 2.1983477 -3.5617160 6 6.2225574 3.3686123 -1.5718091 1 5.1868046 2.0684821 -0.1967277 6 5.5902708 3.1789555 -3.8879300 1 4.0432526 1.7404767 -4.3325582 6 6.3795988 3.7878910 -2.9023389 1 6.8339813 3.8219124 -0.7960062 1 5.7062124 3.4800088 -4.9250617 6 7.3549950 4.8844631 -3.2532296 1 8.3070915 4.7569232 -2.7249363 1 7.5580268 4.9105379 -4.3289557 1 6.9532290 5.8650098 -2.9653468 17 2.3153869 2.8355323 0.6498552 Energy of First State: -3219.9934445900 Energy of Second State: -3219.9934397800 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001469 (0.000700) NO RMS Gradient El.: 0.000383 (0.000500) YES Max Change of X: 0.003025 (0.004000) YES RMS Change of X: 0.000981 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 0.00024721 -0.00018847 -0.00004000 2 -0.00067905 0.00037814 0.00033063 3 0.00014754 0.00028970 -0.00060942 4 -0.00006788 -0.00007151 -0.00013578 5 0.00009901 0.00025941 0.00063732 6 0.00009397 -0.00013825 -0.00043107 7 -0.00095355 -0.00023048 -0.00014593 8 0.00027033 0.00009976 0.00011451 9 -0.00021050 0.00020983 0.00049253 10 -0.00046214 0.00000597 0.00054511 11 -0.00079095 0.00029028 0.00006873 12 -0.00011319 -0.00032809 -0.00015589 13 0.00072291 -0.00097891 0.00013682 14 0.00001448 -0.00036615 -0.00003491 15 -0.00016760 -0.00010071 0.00026303 16 -0.00048774 -0.00042337 -0.00021514 17 0.00038119 -0.00048965 0.00021061 18 0.00012925 -0.00026945 0.00028422 19 0.00002936 0.00056677 0.00044092 20 -0.00058173 0.00050862 -0.00071413 21 0.00020318 -0.00013860 -0.00004541 22 0.00009216 0.00060038 0.00032566 23 -0.00027169 0.00003433 0.00015100 24 -0.00017195 -0.00004314 -0.00046086 25 0.00009704 0.00010967 -0.00035246 26 -0.00112777 -0.00010272 -0.00073214 27 0.00095138 -0.00011962 0.00024687 28 0.00028977 0.00015575 -0.00036605 29 0.00019220 0.00003673 0.00041814 30 0.00001420 0.00022435 0.00013513 31 0.00005781 -0.00008668 0.00004026 32 0.00082439 0.00004513 -0.00023360 33 -0.00060595 -0.00034480 -0.00028348 34 -0.00040663 0.00035213 0.00032352 35 0.00021656 -0.00012569 -0.00002436 36 0.00071929 0.00010406 0.00021800 37 -0.00047913 0.00028978 -0.00044512 38 -0.00058455 0.00018246 -0.00029390 39 -0.00006331 0.00015749 -0.00032197 40 0.00029534 -0.00028540 0.00062360 41 0.00002427 -0.00001203 0.00008912 42 0.00024170 0.00007771 -0.00016317 43 0.00039582 0.00016853 -0.00017851 44 -0.00035778 -0.00006673 -0.00004682 45 -0.00012789 -0.00003038 -0.00015819 46 0.00017688 -0.00021755 0.00024182 47 0.00023197 -0.00029937 -0.00003866 48 -0.00057604 -0.00034694 0.00043090 49 -0.00039947 0.00035315 0.00027299 50 -0.00006174 -0.00032788 0.00030076 51 0.00036592 0.00048763 -0.00025209 52 0.00032257 0.00014667 0.00021766 53 -0.00005749 -0.00100797 0.00001296 54 0.00022511 -0.00006652 -0.00043197 55 -0.00038376 -0.00019289 0.00006315 56 -0.00012961 0.00022499 0.00007648 57 0.00017282 -0.00002055 0.00027192 58 0.00030446 0.00023623 0.00044361 59 -0.00009213 -0.00003442 -0.00005712 60 0.00004344 0.00007153 0.00017812 61 0.00041345 -0.00005794 0.00010748 62 -0.00017242 -0.00017499 -0.00013216 63 -0.00033045 0.00031393 0.00031839 64 -0.00007412 -0.00007740 -0.00014435 65 -0.00005721 -0.00000392 0.00002266 66 0.00018874 0.00015515 -0.00056909 67 -0.00023060 -0.00031988 0.00008002 68 -0.00025154 0.00012299 -0.00000174 69 -0.00003059 0.00006656 -0.00005562 70 -0.00027940 -0.00051176 -0.00036473 71 0.00012395 -0.00015509 0.00075224 72 0.00052037 0.00050455 -0.00017208 73 0.00109054 -0.00082365 -0.00140298 74 0.00049721 -0.00044022 0.00096382 75 0.00029371 0.00057897 0.00009144 76 -0.00009274 0.00086316 0.00030552 77 0.00003046 -0.00013425 -0.00019015 78 -0.00023623 -0.00000128 -0.00064906 79 0.00075122 0.00003276 -0.00007335 80 -0.00000015 0.00015020 -0.00101673 81 0.00001361 0.00010890 0.00146875 82 0.00027212 0.00106387 -0.00002622 83 0.00019023 -0.00017238 0.00006601 84 -0.00032840 -0.00026048 -0.00022597 85 -0.00038195 -0.00025167 0.00001862 86 -0.00010212 0.00021165 -0.00040864 Difference Gradient: (RMS * DE: 0.006334) 1 -0.00067124 0.00091690 0.00060946 2 -0.00122145 0.00256078 0.00097153 3 -0.00071866 0.00023424 0.00056004 4 0.00007194 -0.00000242 -0.00024485 5 0.00007624 0.00001584 -0.00007225 6 -0.00002673 0.00006757 -0.00006412 7 0.00097232 -0.00034437 0.00161860 8 -0.00010841 -0.00014207 0.00035630 9 -0.00009878 -0.00022221 -0.00029265 10 -0.00000850 -0.00002596 -0.00002344 11 0.00063306 0.00005580 -0.00078902 12 0.00002226 -0.00009744 0.00006191 13 0.00216128 -0.00057742 0.00262549 14 -0.00004864 0.00008109 0.00005672 15 -0.00022337 -0.00043000 0.00004621 16 0.00152879 -0.00154031 -0.00669904 17 0.00637683 0.00680575 0.00220213 18 -0.00131456 0.00355578 0.00300136 19 -0.00026542 -0.00002253 0.00134454 20 -0.03909905 -0.03141073 0.02007801 21 0.00052555 -0.00047138 -0.00034272 22 -0.00015789 0.00033201 0.00015387 23 0.00002731 -0.00006693 -0.00000235 24 0.00006230 -0.00004590 -0.00003552 25 0.00000909 -0.00004127 -0.00005397 26 0.00035114 -0.00066477 -0.00107646 27 -0.00001608 0.00001250 0.00007601 28 0.00000255 0.00000749 0.00024166 29 0.00004112 0.00007518 -0.00004784 30 -0.00001128 -0.00000958 0.00000854 31 0.00002062 -0.00002619 0.00000579 32 0.00010250 -0.00014870 0.00019011 33 -0.00001171 0.00002761 -0.00003475 34 -0.00000846 0.00004796 -0.00009283 35 -0.00006444 0.00034124 0.00012015 36 0.00014350 -0.00032492 0.00046293 37 -0.00027695 0.00001476 -0.00002350 38 -0.00011859 0.00001153 -0.00014581 39 0.00080055 0.00003674 0.00017093 40 -0.00009630 -0.00014153 -0.00001061 41 -0.00002430 0.00002531 -0.00001114 42 0.00011720 -0.00001744 0.00010248 43 -0.00002281 -0.00004072 0.00002648 44 0.00000727 -0.00002972 0.00000014 45 -0.00001156 -0.00000054 -0.00001479 46 -0.00001871 -0.00002853 -0.00004793 47 -0.00001965 0.00001897 0.00000643 48 -0.00001504 0.00001674 -0.00002136 49 0.00000517 0.00000357 -0.00000424 50 0.00000711 -0.00000354 0.00000148 51 -0.00000737 -0.00001115 -0.00001466 52 0.00003371 0.00000272 0.00002872 53 0.00000036 -0.00000014 -0.00000736 54 0.00000603 0.00000441 0.00000218 55 0.00000618 -0.00000382 0.00001039 56 0.00000336 0.00000250 0.00000379 57 0.00000850 0.00006439 -0.00040242 58 -0.00020007 -0.00001789 0.00016556 59 -0.00025773 -0.00032343 0.00041667 60 0.00021256 -0.00005184 -0.00003327 61 0.00001214 0.00001808 -0.00002770 62 -0.00007281 -0.00030979 -0.00007361 63 0.00048222 -0.00023554 0.00035788 64 -0.00003964 -0.00002388 -0.00015009 65 0.00000284 0.00000499 0.00000614 66 -0.00010336 0.00021371 0.00024503 67 0.00000174 0.00004084 -0.00006920 68 -0.00679972 0.04444565 -0.01832448 69 0.01935136 -0.02974719 -0.03686936 70 -0.00048340 -0.00191092 0.00437600 71 0.01766665 -0.02087716 -0.00156929 72 -0.01079376 0.00789739 0.00534601 73 0.00173301 0.00243138 0.00208223 74 -0.00183097 0.00044753 -0.00252913 75 -0.00000817 -0.00292198 0.00257027 76 -0.00113467 0.00074717 0.00000694 77 0.00061764 -0.00209342 -0.00122227 78 -0.00103666 0.00036092 0.00046235 79 0.00007081 0.00082552 -0.00113216 80 -0.00003074 -0.00029709 -0.00013718 81 -0.00005538 -0.00022400 0.00021087 82 -0.00035172 -0.00027625 -0.00035634 83 -0.00029509 -0.00018580 0.00020071 84 -0.00020232 -0.00008393 0.00011638 85 -0.00022692 -0.00019086 0.00023810 86 0.01433426 0.02389067 0.02112424 Parallel Gradient: (RMS: 0.000383) 1 0.00024676 -0.00018785 -0.00003959 2 -0.00067987 0.00037986 0.00033129 3 0.00014705 0.00028986 -0.00060904 4 -0.00006783 -0.00007151 -0.00013594 5 0.00009906 0.00025942 0.00063727 6 0.00009395 -0.00013821 -0.00043111 7 -0.00095290 -0.00023071 -0.00014484 8 0.00027026 0.00009967 0.00011475 9 -0.00021057 0.00020968 0.00049234 10 -0.00046214 0.00000595 0.00054509 11 -0.00079052 0.00029032 0.00006820 12 -0.00011317 -0.00032816 -0.00015585 13 0.00072437 -0.00097930 0.00013858 14 0.00001445 -0.00036610 -0.00003487 15 -0.00016775 -0.00010100 0.00026306 16 -0.00048671 -0.00042441 -0.00021965 17 0.00038548 -0.00048507 0.00021209 18 0.00012836 -0.00026706 0.00028624 19 0.00002918 0.00056676 0.00044183 20 -0.00060806 0.00048747 -0.00070061 21 0.00020354 -0.00013892 -0.00004564 22 0.00009206 0.00060061 0.00032577 23 -0.00027167 0.00003429 0.00015100 24 -0.00017191 -0.00004317 -0.00046088 25 0.00009705 0.00010964 -0.00035250 26 -0.00112754 -0.00010316 -0.00073286 27 0.00095136 -0.00011961 0.00024692 28 0.00028977 0.00015576 -0.00036588 29 0.00019223 0.00003678 0.00041811 30 0.00001419 0.00022434 0.00013514 31 0.00005782 -0.00008670 0.00004026 32 0.00082445 0.00004502 -0.00023347 33 -0.00060596 -0.00034478 -0.00028350 34 -0.00040664 0.00035217 0.00032346 35 0.00021652 -0.00012546 -0.00002428 36 0.00071938 0.00010384 0.00021831 37 -0.00047931 0.00028979 -0.00044513 38 -0.00058463 0.00018247 -0.00029399 39 -0.00006277 0.00015751 -0.00032186 40 0.00029527 -0.00028549 0.00062360 41 0.00002426 -0.00001201 0.00008911 42 0.00024178 0.00007769 -0.00016310 43 0.00039580 0.00016850 -0.00017849 44 -0.00035777 -0.00006675 -0.00004682 45 -0.00012790 -0.00003038 -0.00015820 46 0.00017687 -0.00021757 0.00024178 47 0.00023196 -0.00029935 -0.00003866 48 -0.00057605 -0.00034692 0.00043088 49 -0.00039947 0.00035315 0.00027298 50 -0.00006173 -0.00032788 0.00030076 51 0.00036592 0.00048762 -0.00025210 52 0.00032259 0.00014667 0.00021768 53 -0.00005749 -0.00100797 0.00001296 54 0.00022512 -0.00006652 -0.00043197 55 -0.00038376 -0.00019289 0.00006316 56 -0.00012961 0.00022500 0.00007648 57 0.00017283 -0.00002051 0.00027164 58 0.00030433 0.00023622 0.00044372 59 -0.00009230 -0.00003464 -0.00005684 60 0.00004358 0.00007150 0.00017810 61 0.00041346 -0.00005793 0.00010746 62 -0.00017247 -0.00017520 -0.00013221 63 -0.00033012 0.00031377 0.00031863 64 -0.00007415 -0.00007742 -0.00014445 65 -0.00005721 -0.00000391 0.00002266 66 0.00018867 0.00015529 -0.00056892 67 -0.00023060 -0.00031985 0.00007998 68 -0.00025612 0.00015292 -0.00001408 69 -0.00001756 0.00004653 -0.00008045 70 -0.00027973 -0.00051305 -0.00036178 71 0.00013585 -0.00016915 0.00075118 72 0.00051310 0.00050987 -0.00016848 73 0.00109170 -0.00082202 -0.00140158 74 0.00049597 -0.00043992 0.00096212 75 0.00029371 0.00057700 0.00009318 76 -0.00009350 0.00086367 0.00030552 77 0.00003088 -0.00013566 -0.00019097 78 -0.00023693 -0.00000104 -0.00064875 79 0.00075127 0.00003331 -0.00007411 80 -0.00000018 0.00015000 -0.00101683 81 0.00001357 0.00010875 0.00146889 82 0.00027188 0.00106369 -0.00002646 83 0.00019003 -0.00017251 0.00006614 84 -0.00032854 -0.00026053 -0.00022589 85 -0.00038210 -0.00025180 0.00001878 86 -0.00009247 0.00022774 -0.00039442 Geometry at Step 25 6 -2.5317585 1.1838180 -0.0051712 6 -2.0537974 0.2627206 -1.1075761 6 -1.8334280 0.8339938 1.2970155 6 -2.1788584 2.6157201 -0.3731123 6 -1.9369493 3.1938879 -1.6056301 1 -1.8834632 2.8001572 -2.6082503 6 -2.6139305 -0.0056759 -2.3395384 1 -3.5489544 0.2744814 -2.7984366 6 -2.3403663 0.3463544 2.4775783 1 -3.3393158 0.0909428 2.7939289 7 -1.2586560 0.2231900 3.2888523 7 -1.7073694 4.4969028 -1.3264107 7 -1.6690490 -0.7403674 -2.9802967 7 -2.0733495 3.5900825 0.5797873 7 -1.7870738 4.7252016 0.0029901 7 -0.5868668 -0.9194074 -2.2052023 7 -0.8234646 -0.3175690 -1.0696525 7 -0.4852943 0.9646847 1.4605865 7 -0.1353955 0.5903478 2.6694506 29 0.8532696 1.2755110 -0.0464957 8 -3.9370054 0.9550008 0.1064093 6 -4.7099498 1.9625212 0.7670782 1 -4.7984406 2.8701372 0.1576396 1 -5.7024208 1.5245369 0.9020532 1 -4.2953852 2.2331488 1.7444510 6 -1.5744239 -1.0268569 -4.4192846 1 -0.7945742 -1.7851955 -4.5237903 1 -2.5262555 -1.4467348 -4.7520464 6 -1.3619312 5.5865159 -2.2403981 1 -2.1648787 5.6857598 -2.9762396 1 -1.3589885 6.4884839 -1.6208181 6 -1.2083371 -0.3364112 4.6482965 1 -0.2269636 -0.0614491 5.0410322 1 -1.9755443 0.1659930 5.2416374 6 -1.2337802 0.2522225 -5.1623438 6 -0.0279184 0.9182057 -4.8913487 6 -2.1474835 0.8171835 -6.0573577 6 0.2487733 2.1406231 -5.5040362 1 0.6865918 0.4905684 -4.1917262 6 -1.8635631 2.0367729 -6.6807051 1 -3.0860560 0.3063124 -6.2624214 6 -0.6688677 2.7029561 -6.3996028 1 1.1736448 2.6616760 -5.2735239 1 -2.5808088 2.4669994 -7.3750432 1 -0.4520409 3.6578147 -6.8709704 6 -1.4115846 -1.8375161 4.6341747 6 -2.5140758 -2.4128674 5.2749685 6 -0.4990787 -2.6615813 3.9594593 6 -2.7048454 -3.7976206 5.2436540 1 -3.2239364 -1.7783867 5.8000691 6 -0.6925479 -4.0423662 3.9236285 1 0.3586128 -2.2172274 3.4600410 6 -1.7968985 -4.6136019 4.5661725 1 -3.5651968 -4.2358262 5.7426519 1 0.0173404 -4.6740786 3.3965221 1 -1.9476625 -5.6895962 4.5375915 6 -0.0245272 5.3842520 -2.9239449 6 0.1408640 5.7963955 -4.2511138 6 1.0600641 4.8264848 -2.2366629 6 1.3793099 5.6608649 -4.8836268 1 -0.7014108 6.2219460 -4.7908234 6 2.2945375 4.6817830 -2.8711044 1 0.9448174 4.4952169 -1.2088344 6 2.4580959 5.0992004 -4.1950017 1 1.4953709 5.9817754 -5.9154913 1 3.1248939 4.2387441 -2.3320496 1 3.4192211 4.9780047 -4.6860782 7 1.8065673 1.2778646 -1.5926608 16 3.2478123 0.6005371 -1.8088435 8 3.7724512 -0.1865795 -0.6751251 8 2.9143778 -0.0984993 -3.0870433 6 4.5096549 1.8063216 -2.2291776 6 5.2985482 2.3816499 -1.2279757 6 4.6538443 2.1989628 -3.5618367 6 6.2217357 3.3680197 -1.5711667 1 5.1856563 2.0687150 -0.1967268 6 5.5906711 3.1791835 -3.8875640 1 4.0439193 1.7402530 -4.3321540 6 6.3798909 3.7878028 -2.9015283 1 6.8341767 3.8203234 -0.7949176 1 5.7075078 3.4792393 -4.9256467 6 7.3551608 4.8841572 -3.2520043 1 8.3067155 4.7574894 -2.7232800 1 7.5588792 4.9110931 -4.3278020 1 6.9541722 5.8657872 -2.9641462 17 2.3140066 2.8353088 0.6497976 Energy of First State: -3219.9934659600 Energy of Second State: -3219.9934721600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001266 (0.000700) NO RMS Gradient El.: 0.000334 (0.000500) YES Max Change of X: 0.006073 (0.004000) NO RMS Change of X: 0.001895 (0.002500) YES Difference in E: 0.000006 (0.000050) YES Overall Effective Gradient: 1 -0.00022633 -0.00015152 -0.00018918 2 0.00064653 -0.00006242 0.00086418 3 0.00009451 -0.00013194 0.00021558 4 -0.00021145 0.00005910 0.00004475 5 0.00017806 0.00014919 0.00049211 6 0.00012128 -0.00002725 -0.00020579 7 -0.00080132 -0.00033964 -0.00068923 8 -0.00009035 0.00010465 -0.00005953 9 -0.00083975 0.00022011 -0.00001177 10 -0.00041465 0.00004847 0.00051033 11 0.00021776 -0.00001426 0.00036429 12 -0.00012834 0.00002374 0.00014260 13 0.00018780 -0.00074265 0.00012400 14 0.00006345 -0.00046523 -0.00034073 15 -0.00008797 -0.00027491 -0.00000519 16 -0.00044107 -0.00047929 -0.00053917 17 -0.00041695 -0.00019242 0.00027929 18 0.00051674 -0.00017060 0.00043335 19 0.00004669 0.00057551 0.00007688 20 -0.00064842 0.00066844 -0.00043545 21 0.00057132 -0.00012601 -0.00008272 22 -0.00002221 0.00044995 0.00054945 23 -0.00023465 0.00028810 -0.00015150 24 -0.00033641 -0.00002277 -0.00033526 25 0.00010912 0.00003508 -0.00026893 26 0.00016182 0.00013940 0.00005171 27 0.00062281 -0.00012068 -0.00001404 28 -0.00010032 -0.00010928 -0.00052546 29 0.00025572 -0.00007825 0.00009922 30 -0.00003695 0.00021091 0.00003166 31 0.00007199 0.00010114 0.00025603 32 -0.00045557 0.00038642 -0.00006699 33 -0.00012903 -0.00019661 -0.00036285 34 -0.00005625 -0.00008168 0.00012076 35 0.00005618 0.00025462 -0.00026392 36 -0.00064447 0.00023017 -0.00063676 37 0.00088613 0.00025096 0.00039444 38 -0.00002011 0.00000462 0.00014235 39 0.00058234 -0.00016651 0.00026471 40 -0.00001080 -0.00008478 0.00031071 41 -0.00064200 -0.00033145 -0.00011645 42 -0.00007567 0.00006612 -0.00032688 43 0.00026583 0.00013186 -0.00024365 44 -0.00026343 -0.00000744 -0.00004566 45 -0.00008140 0.00002851 -0.00015606 46 0.00002101 0.00057589 0.00009862 47 -0.00029442 -0.00046419 0.00025237 48 0.00019796 -0.00026513 -0.00004652 49 0.00027994 0.00017873 -0.00014916 50 0.00015687 -0.00032695 0.00018045 51 0.00004781 0.00030710 -0.00002780 52 -0.00004660 -0.00012285 0.00043538 53 -0.00008135 -0.00009118 0.00007468 54 -0.00015103 -0.00019115 -0.00016578 55 -0.00022484 -0.00025151 -0.00001611 56 -0.00018587 -0.00022400 0.00004225 57 -0.00008529 0.00016123 0.00001160 58 0.00002424 0.00023142 0.00038024 59 0.00009895 -0.00014613 0.00014875 60 0.00010782 0.00015895 -0.00009103 61 0.00044779 -0.00015094 0.00044937 62 -0.00027147 0.00002131 -0.00040408 63 -0.00026258 0.00038811 0.00001598 64 0.00019420 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0.00007245 -0.00000097 -0.00024674 5 0.00007590 0.00001499 -0.00007182 6 -0.00002684 0.00006758 -0.00006418 7 0.00097478 -0.00034630 0.00161855 8 -0.00010801 -0.00014186 0.00035637 9 -0.00009974 -0.00022300 -0.00029225 10 -0.00000854 -0.00002621 -0.00002336 11 0.00063121 0.00005690 -0.00078742 12 0.00002281 -0.00009696 0.00006208 13 0.00215667 -0.00057665 0.00261595 14 -0.00004936 0.00008072 0.00005606 15 -0.00022384 -0.00042988 0.00004659 16 0.00152478 -0.00153822 -0.00669088 17 0.00637829 0.00679767 0.00219429 18 -0.00131598 0.00356430 0.00300741 19 -0.00026543 -0.00002243 0.00134403 20 -0.03910511 -0.03141714 0.02008404 21 0.00052511 -0.00047111 -0.00034307 22 -0.00015756 0.00033179 0.00015400 23 0.00002723 -0.00006688 -0.00000233 24 0.00006214 -0.00004592 -0.00003554 25 0.00000903 -0.00004118 -0.00005398 26 0.00035091 -0.00066268 -0.00107530 27 -0.00001599 0.00001228 0.00007661 28 0.00000294 0.00000749 0.00024135 29 0.00004075 0.00007465 -0.00004765 30 -0.00001118 -0.00000942 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0.00006440 -0.00040254 58 -0.00019996 -0.00001780 0.00016547 59 -0.00025728 -0.00032345 0.00041656 60 0.00021233 -0.00005177 -0.00003310 61 0.00001212 0.00001803 -0.00002770 62 -0.00007096 -0.00030638 -0.00007380 63 0.00048144 -0.00023520 0.00035766 64 -0.00003980 -0.00002385 -0.00014977 65 0.00000281 0.00000498 0.00000611 66 -0.00010435 0.00021265 0.00024562 67 0.00000184 0.00004100 -0.00006923 68 -0.00685100 0.04444722 -0.01836279 69 0.01937670 -0.02972494 -0.03687076 70 -0.00048787 -0.00191306 0.00436856 71 0.01770580 -0.02090512 -0.00154706 72 -0.01081053 0.00788609 0.00534637 73 0.00173652 0.00242749 0.00207877 74 -0.00181955 0.00045577 -0.00253321 75 -0.00000898 -0.00292148 0.00257264 76 -0.00113463 0.00074856 0.00000865 77 0.00061094 -0.00209690 -0.00122760 78 -0.00103902 0.00036170 0.00046071 79 0.00007162 0.00083059 -0.00112652 80 -0.00003161 -0.00029677 -0.00013846 81 -0.00005525 -0.00022348 0.00021195 82 -0.00035159 -0.00027843 -0.00035803 83 -0.00029595 -0.00018531 0.00020118 84 -0.00020297 -0.00008402 0.00011655 85 -0.00022684 -0.00019262 0.00023855 86 0.01435194 0.02390175 0.02114485 Parallel Gradient: (RMS: 0.000334) 1 -0.00022575 -0.00015232 -0.00018971 2 0.00064759 -0.00006464 0.00086333 3 0.00009513 -0.00013215 0.00021509 4 -0.00021151 0.00005910 0.00004496 5 0.00017799 0.00014918 0.00049218 6 0.00012131 -0.00002730 -0.00020574 7 -0.00080217 -0.00033934 -0.00069063 8 -0.00009025 0.00010477 -0.00005984 9 -0.00083966 0.00022030 -0.00001152 10 -0.00041464 0.00004849 0.00051035 11 0.00021721 -0.00001431 0.00036497 12 -0.00012836 0.00002382 0.00014254 13 0.00018593 -0.00074215 0.00012173 14 0.00006350 -0.00046530 -0.00034077 15 -0.00008777 -0.00027454 -0.00000523 16 -0.00044239 -0.00047796 -0.00053336 17 -0.00042249 -0.00019832 0.00027738 18 0.00051788 -0.00017370 0.00043074 19 0.00004692 0.00057553 0.00007571 20 -0.00061448 0.00069571 -0.00045289 21 0.00057087 -0.00012561 -0.00008242 22 -0.00002207 0.00044966 0.00054932 23 -0.00023467 0.00028816 -0.00015150 24 -0.00033647 -0.00002273 -0.00033523 25 0.00010911 0.00003511 -0.00026888 26 0.00016152 0.00013998 0.00005264 27 0.00062283 -0.00012069 -0.00001411 28 -0.00010032 -0.00010928 -0.00052567 29 0.00025568 -0.00007831 0.00009926 30 -0.00003694 0.00021092 0.00003165 31 0.00007197 0.00010117 0.00025603 32 -0.00045566 0.00038655 -0.00006715 33 -0.00012902 -0.00019663 -0.00036282 34 -0.00005624 -0.00008172 0.00012084 35 0.00005624 0.00025432 -0.00026403 36 -0.00064459 0.00023046 -0.00063716 37 0.00088637 0.00025094 0.00039446 38 -0.00002000 0.00000461 0.00014247 39 0.00058164 -0.00016654 0.00026456 40 -0.00001072 -0.00008466 0.00031072 41 -0.00064198 -0.00033147 -0.00011644 42 -0.00007577 0.00006614 -0.00032697 43 0.00026585 0.00013189 -0.00024367 44 -0.00026344 -0.00000741 -0.00004566 45 -0.00008139 0.00002851 -0.00015605 46 0.00002102 0.00057591 0.00009867 47 -0.00029441 -0.00046421 0.00025237 48 0.00019797 -0.00026515 -0.00004650 49 0.00027993 0.00017873 -0.00014915 50 0.00015686 -0.00032695 0.00018044 51 0.00004782 0.00030711 -0.00002779 52 -0.00004663 -0.00012286 0.00043535 53 -0.00008135 -0.00009118 0.00007468 54 -0.00015104 -0.00019115 -0.00016578 55 -0.00022484 -0.00025150 -0.00001612 56 -0.00018588 -0.00022401 0.00004225 57 -0.00008530 0.00016117 0.00001195 58 0.00002442 0.00023144 0.00038009 59 0.00009917 -0.00014585 0.00014839 60 0.00010764 0.00015900 -0.00009100 61 0.00044778 -0.00015096 0.00044940 62 -0.00027141 0.00002158 -0.00040401 63 -0.00026300 0.00038832 0.00001567 64 0.00019424 -0.00033560 0.00026282 65 -0.00014615 -0.00003633 0.00019627 66 0.00020417 0.00005305 -0.00043034 67 -0.00021864 -0.00028025 0.00005306 68 -0.00048915 0.00012557 -0.00021296 69 0.00021868 -0.00016526 -0.00015580 70 0.00000961 -0.00088457 0.00050523 71 -0.00000244 0.00035862 0.00067762 72 -0.00033794 -0.00030851 -0.00049510 73 0.00124810 -0.00038695 -0.00024466 74 0.00064931 0.00008992 -0.00010576 75 -0.00039586 -0.00008547 -0.00025757 76 0.00007568 0.00103011 -0.00034582 77 -0.00010951 -0.00030076 0.00060346 78 0.00001137 0.00007152 -0.00008799 79 0.00126546 0.00025349 0.00002738 80 0.00040643 0.00032011 -0.00061657 81 0.00008396 0.00021371 0.00052143 82 0.00038713 -0.00011993 0.00015117 83 -0.00024277 0.00006764 -0.00010083 84 -0.00024643 -0.00008996 -0.00048258 85 -0.00037385 0.00053847 0.00019058 86 -0.00023697 0.00001370 -0.00051545 Geometry at Step 26 6 -2.5322618 1.1836746 -0.0049878 6 -2.0557211 0.2622087 -1.1076428 6 -1.8328273 0.8336450 1.2967910 6 -2.1789894 2.6155379 -0.3743820 6 -1.9388793 3.1933597 -1.6072489 1 -1.8866814 2.7996481 -2.6097332 6 -2.6172250 -0.0059037 -2.3393256 1 -3.5532641 0.2722076 -2.7968974 6 -2.3381052 0.3444263 2.4773077 1 -3.3365208 0.0885974 2.7942196 7 -1.2554743 0.2220125 3.2868744 7 -1.7082113 4.4963345 -1.3290714 7 -1.6726653 -0.7403684 -2.9811031 7 -2.0711552 3.5903634 0.5782975 7 -1.7850389 4.7252060 0.0004445 7 -0.5892308 -0.9191356 -2.2066722 7 -0.8250165 -0.3176537 -1.0711707 7 -0.4851662 0.9654340 1.4589900 7 -0.1332012 0.5899138 2.6670758 29 0.8519588 1.2754105 -0.0476730 8 -3.9379512 0.9558030 0.1082723 6 -4.7087492 1.9631103 0.7702961 1 -4.7964786 2.8714339 0.1615549 1 -5.7015805 1.5266700 0.9073553 1 -4.2926918 2.2325709 1.7481019 6 -1.5779848 -1.0265538 -4.4194290 1 -0.8002966 -1.7865500 -4.5258465 1 -2.5300637 -1.4450467 -4.7527115 6 -1.3639197 5.5856195 -2.2441232 1 -2.1662120 5.6821268 -2.9810910 1 -1.3626511 6.4882908 -1.6257510 6 -1.2048209 -0.3364668 4.6470082 1 -0.2225354 -0.0615888 5.0382861 1 -1.9713925 0.1661242 5.2406193 6 -1.2357833 0.2524069 -5.1615212 6 -0.0300753 0.9178609 -4.8876507 6 -2.1473763 0.8175002 -6.0590440 6 0.2484893 2.1400972 -5.5000415 1 0.6824836 0.4899945 -4.1867869 6 -1.8614375 2.0371490 -6.6820974 1 -3.0849706 0.3069745 -6.2665571 6 -0.6670856 2.7030234 -6.3976981 1 1.1727621 2.6607044 -5.2674507 1 -2.5764067 2.4677470 -7.3781953 1 -0.4485693 3.6577616 -6.8683858 6 -1.4093638 -1.8371956 4.6325731 6 -2.5117159 -2.4114698 5.2742371 6 -0.4973401 -2.6618956 3.9581344 6 -2.7033757 -3.7961620 5.2438176 1 -3.2203951 -1.7758010 5.7997456 6 -0.6915969 -4.0425052 3.9231633 1 0.3608375 -2.2187759 3.4584004 6 -1.7962160 -4.6128758 4.5659500 1 -3.5635977 -4.2337355 5.7441920 1 0.0183708 -4.6748572 3.3964333 1 -1.9474615 -5.6886888 4.5376587 6 -0.0254511 5.3837911 -2.9261125 6 0.1408566 5.7951588 -4.2533039 6 1.0588558 4.8271699 -2.2376944 6 1.3802114 5.6605542 -4.8841574 1 -0.7020306 6.2202720 -4.7928008 6 2.2942063 4.6828922 -2.8702549 1 0.9432181 4.4956489 -1.2100964 6 2.4589288 5.1001351 -4.1942502 1 1.4969736 5.9815065 -5.9158919 1 3.1234698 4.2397126 -2.3295458 1 3.4209375 4.9799435 -4.6842614 7 1.8053673 1.2783047 -1.5942510 16 3.2461779 0.6003865 -1.8083227 8 3.7700126 -0.1851710 -0.6728718 8 2.9139930 -0.0984585 -3.0875625 6 4.5080214 1.8067493 -2.2287002 6 5.2950686 2.3826387 -1.2269712 6 4.6537099 2.1996744 -3.5614595 6 6.2211093 3.3672039 -1.5695902 1 5.1833124 2.0688292 -0.1960140 6 5.5916681 3.1795540 -3.8875725 1 4.0452337 1.7399178 -4.3317061 6 6.3797269 3.7874630 -2.9000947 1 6.8342454 3.8175048 -0.7927990 1 5.7098319 3.4779176 -4.9263105 6 7.3552415 4.8840576 -3.2497823 1 8.3065661 4.7584262 -2.7200175 1 7.5606459 4.9122254 -4.3251800 1 6.9556659 5.8663255 -2.9619504 17 2.3114870 2.8353384 0.6497722 Energy of First State: -3219.9934907600 Energy of Second State: -3219.9935060600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001533 (0.000700) NO RMS Gradient El.: 0.000369 (0.000500) YES Max Change of X: 0.009582 (0.004000) NO RMS Change of X: 0.002932 (0.002500) NO Difference in E: 0.000015 (0.000050) YES Overall Effective Gradient: 1 0.00006130 -0.00037385 -0.00024891 2 0.00083880 -0.00003823 0.00117396 3 0.00060084 -0.00037329 0.00090524 4 -0.00016449 -0.00000349 -0.00075994 5 0.00013645 0.00010276 0.00062920 6 0.00017861 0.00013575 0.00004635 7 -0.00153321 0.00013692 -0.00104736 8 0.00012932 -0.00013986 0.00003234 9 -0.00072212 -0.00014221 0.00038267 10 -0.00017374 0.00017689 0.00032228 11 0.00066334 0.00033013 -0.00088929 12 -0.00009352 -0.00024559 -0.00011398 13 -0.00052089 -0.00045508 -0.00086927 14 -0.00001923 -0.00044864 0.00012344 15 0.00015310 0.00010411 -0.00009627 16 0.00011803 -0.00046412 0.00005201 17 -0.00012439 -0.00048297 -0.00006579 18 -0.00026861 0.00008230 0.00039662 19 0.00007455 0.00013683 0.00035629 20 -0.00103953 0.00046617 0.00013706 21 -0.00015890 0.00042051 0.00027070 22 -0.00019894 -0.00036722 -0.00046969 23 -0.00009595 0.00037726 -0.00032987 24 -0.00027718 0.00006057 -0.00008474 25 0.00029099 0.00010871 0.00043840 26 0.00073963 0.00016507 0.00069926 27 0.00023180 -0.00010034 -0.00034075 28 0.00021421 -0.00014734 -0.00046953 29 -0.00002770 0.00047448 0.00018051 30 -0.00005003 0.00013672 -0.00008031 31 0.00012104 0.00001238 0.00022978 32 -0.00110874 0.00045667 0.00046930 33 0.00022961 0.00000459 -0.00042509 34 0.00005073 -0.00035438 0.00006851 35 -0.00002193 -0.00014416 0.00021993 36 -0.00003032 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63 -0.00011619 0.00035465 -0.00014307 64 0.00004807 -0.00027066 0.00012708 65 -0.00021560 -0.00001598 0.00025567 66 0.00012860 -0.00007338 -0.00027558 67 0.00003223 -0.00028138 -0.00002958 68 0.00005406 0.00031812 -0.00079708 69 -0.00007270 -0.00049265 0.00064614 70 0.00022436 -0.00091651 0.00112846 71 -0.00016764 0.00022915 -0.00027756 72 -0.00013474 -0.00048933 0.00001892 73 -0.00040475 -0.00061839 -0.00025527 74 -0.00005535 -0.00006647 -0.00038097 75 0.00053799 0.00009662 0.00029936 76 0.00033452 0.00103347 -0.00051235 77 0.00081635 0.00062487 -0.00011943 78 0.00034341 0.00023516 0.00036990 79 0.00079091 -0.00019747 0.00000975 80 0.00043029 0.00013661 -0.00055395 81 0.00009626 0.00011767 0.00000383 82 -0.00026652 -0.00044636 -0.00024103 83 -0.00011301 0.00034672 0.00000721 84 -0.00012365 0.00014209 -0.00039367 85 0.00003339 0.00071048 0.00018883 86 -0.00022756 0.00003625 -0.00041157 Difference Gradient: (RMS * DE: 0.006337) 1 -0.00067055 0.00091780 0.00061008 2 -0.00121843 0.00255320 0.00097996 3 -0.00071739 0.00023960 0.00055887 4 0.00007225 0.00000041 -0.00024837 5 0.00007557 0.00001510 -0.00007216 6 -0.00002707 0.00006775 -0.00006456 7 0.00097347 -0.00034992 0.00161336 8 -0.00010714 -0.00014035 0.00035541 9 -0.00009737 -0.00022357 -0.00029217 10 -0.00000855 -0.00002665 -0.00002421 11 0.00063079 0.00005933 -0.00079000 12 0.00002322 -0.00009718 0.00006185 13 0.00215777 -0.00057238 0.00261565 14 -0.00005019 0.00008079 0.00005617 15 -0.00022492 -0.00043055 0.00004768 16 0.00151759 -0.00153907 -0.00669375 17 0.00636844 0.00680170 0.00219253 18 -0.00129943 0.00358422 0.00302188 19 -0.00026335 -0.00002198 0.00134461 20 -0.03917220 -0.03148933 0.02008160 21 0.00052471 -0.00047214 -0.00034403 22 -0.00015685 0.00033267 0.00015515 23 0.00002709 -0.00006704 -0.00000236 24 0.00006212 -0.00004606 -0.00003572 25 0.00000866 -0.00004114 -0.00005429 26 0.00035133 -0.00066277 -0.00107510 27 -0.00001621 0.00001208 0.00007760 28 0.00000321 0.00000742 0.00024125 29 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75 0.00053802 0.00010289 0.00029385 76 0.00033696 0.00103185 -0.00051238 77 0.00081503 0.00062937 -0.00011680 78 0.00034565 0.00023438 0.00036892 79 0.00079076 -0.00019925 0.00001216 80 0.00043036 0.00013725 -0.00055365 81 0.00009638 0.00011815 0.00000338 82 -0.00026577 -0.00044577 -0.00024026 83 -0.00011237 0.00034712 0.00000678 84 -0.00012321 0.00014227 -0.00039392 85 0.00003387 0.00071089 0.00018832 86 -0.00025829 -0.00001491 -0.00045685 Geometry at Step 27 6 -2.5332306 1.1835966 -0.0049794 6 -2.0595321 0.2612668 -1.1082227 6 -1.8322768 0.8334453 1.2958449 6 -2.1790058 2.6151354 -0.3757971 6 -1.9419792 3.1923687 -1.6101064 1 -1.8920463 2.7986329 -2.6123875 6 -2.6220266 -0.0070810 -2.3384674 1 -3.5601148 0.2687927 -2.7944138 6 -2.3347190 0.3421030 2.4765333 1 -3.3322382 0.0849913 2.7946842 7 -1.2511484 0.2206268 3.2849603 7 -1.7095899 4.4955048 -1.3330072 7 -1.6782460 -0.7410850 -2.9816710 7 -2.0678085 3.5906901 0.5758074 7 -1.7823098 4.7248333 -0.0032584 7 -0.5935742 -0.9193118 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-1.5677113 1 5.1792944 2.0693229 -0.1944278 6 5.5926268 3.1789429 -3.8869525 1 4.0471459 1.7393559 -4.3315260 6 6.3798917 3.7871625 -2.8979886 1 6.8343028 3.8139724 -0.7895998 1 5.7130827 3.4764636 -4.9264477 6 7.3559744 4.8842809 -3.2460363 1 8.3067199 4.7596128 -2.7150611 1 7.5633516 4.9138399 -4.3209990 1 6.9568802 5.8662314 -2.9584135 17 2.3075554 2.8358189 0.6495759 Energy of First State: -3219.9935109400 Energy of Second State: -3219.9935237500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001676 (0.000700) NO RMS Gradient El.: 0.000420 (0.000500) YES Max Change of X: 0.011864 (0.004000) NO RMS Change of X: 0.003609 (0.002500) NO Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 0.00047145 -0.00034649 -0.00018156 2 -0.00043509 -0.00023778 -0.00010411 3 0.00050449 -0.00026338 0.00096417 4 -0.00012185 -0.00033866 0.00002359 5 0.00009156 -0.00016119 -0.00056184 6 0.00023850 0.00034502 0.00040297 7 0.00005576 0.00017270 0.00021576 8 -0.00052842 -0.00011455 -0.00022804 9 -0.00023557 -0.00026060 0.00006663 10 0.00006131 0.00023616 0.00026607 11 0.00059159 -0.00012119 0.00037734 12 0.00013111 0.00036836 -0.00016697 13 -0.00079139 0.00022201 -0.00005589 14 0.00002567 0.00000111 -0.00005748 15 0.00020221 -0.00019794 0.00014902 16 0.00007814 -0.00067533 -0.00039629 17 0.00010495 -0.00060221 -0.00006923 18 -0.00061878 0.00034869 0.00027087 19 -0.00004346 -0.00002354 -0.00006202 20 -0.00101880 0.00036375 0.00018855 21 -0.00041993 0.00019525 0.00014171 22 0.00005045 0.00005160 -0.00020796 23 0.00003624 0.00014178 -0.00034143 24 -0.00029952 0.00003811 0.00010715 25 -0.00002964 -0.00006190 0.00015959 26 0.00019401 -0.00061135 0.00033080 27 -0.00005298 -0.00007326 -0.00053127 28 0.00110380 0.00000978 -0.00027185 29 -0.00009833 0.00033714 0.00008235 30 -0.00007432 0.00012538 -0.00020377 31 0.00013561 0.00015389 0.00034001 32 -0.00051528 0.00007757 -0.00009703 33 0.00023230 0.00017077 -0.00046702 34 -0.00042669 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61 -0.00021851 0.00006779 0.00076530 62 0.00022363 0.00003993 -0.00023333 63 0.00004871 0.00038889 -0.00051867 64 0.00011102 -0.00030077 0.00023503 65 -0.00024969 0.00002521 0.00027515 66 0.00004475 -0.00024781 -0.00001251 67 0.00016499 -0.00027341 -0.00003969 68 0.00066989 0.00006470 -0.00079006 69 -0.00085172 -0.00067814 0.00044362 70 0.00025383 -0.00092184 0.00161129 71 -0.00020417 0.00045028 -0.00023331 72 -0.00049084 -0.00113681 -0.00054328 73 0.00041077 0.00141775 0.00033856 74 0.00115258 0.00150091 -0.00019971 75 -0.00063084 -0.00167584 -0.00017962 76 0.00031485 0.00076001 -0.00036128 77 -0.00063981 -0.00101246 -0.00025205 78 0.00021253 0.00006112 0.00021835 79 0.00089148 0.00012995 0.00052979 80 0.00094940 0.00024816 0.00023833 81 0.00030892 0.00033034 -0.00094398 82 -0.00050177 0.00008596 -0.00019287 83 -0.00013980 0.00063040 -0.00005226 84 -0.00000770 0.00035612 -0.00032666 85 0.00053627 0.00024583 0.00000198 86 -0.00028918 -0.00005281 -0.00038973 Difference Gradient: (RMS * DE: 0.006341) 1 -0.00066459 0.00091740 0.00061365 2 -0.00120612 0.00254441 0.00098421 3 -0.00071209 0.00024058 0.00056444 4 0.00007266 0.00000544 -0.00025218 5 0.00007434 0.00001421 -0.00007146 6 -0.00002742 0.00006790 -0.00006507 7 0.00096915 -0.00035350 0.00160672 8 -0.00010475 -0.00013951 0.00035451 9 -0.00009965 -0.00022562 -0.00028993 10 -0.00000833 -0.00002733 -0.00002411 11 0.00062016 0.00005637 -0.00078188 12 0.00002469 -0.00009555 0.00006118 13 0.00216256 -0.00056390 0.00260659 14 -0.00005221 0.00008093 0.00005474 15 -0.00022633 -0.00043062 0.00004934 16 0.00149047 -0.00153443 -0.00667983 17 0.00635068 0.00677596 0.00217591 18 -0.00128562 0.00360555 0.00303369 19 -0.00026311 -0.00001870 0.00133786 20 -0.03931262 -0.03158572 0.02014254 21 0.00051968 -0.00047108 -0.00034544 22 -0.00015441 0.00033103 0.00015541 23 0.00002678 -0.00006673 -0.00000249 24 0.00006167 -0.00004604 -0.00003583 25 0.00000844 -0.00004086 -0.00005429 26 0.00035077 -0.00066150 -0.00107512 27 -0.00001633 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2.2001046 -3.5600538 6 6.2194865 3.3652393 -1.5653773 1 5.1741526 2.0698760 -0.1923118 6 5.5946431 3.1789147 -3.8857176 1 4.0495269 1.7386952 -4.3313418 6 6.3798432 3.7865745 -2.8959209 1 6.8337418 3.8099606 -0.7860320 1 5.7166120 3.4747960 -4.9256593 6 7.3573745 4.8842163 -3.2413075 1 8.3071776 4.7606840 -2.7090143 1 7.5666426 4.9155704 -4.3157320 1 6.9574227 5.8658283 -2.9538891 17 2.3028682 2.8366902 0.6494124 Energy of First State: -3219.9935293600 Energy of Second State: -3219.9935294200 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001862 (0.000700) NO RMS Gradient El.: 0.000418 (0.000500) YES Max Change of X: 0.008509 (0.004000) NO RMS Change of X: 0.002546 (0.002500) NO Difference in E: 0.000000 (0.000050) YES Overall Effective Gradient: 1 -0.00003401 -0.00018111 0.00004319 2 -0.00004816 -0.00066455 -0.00018131 3 -0.00051301 -0.00012180 0.00039924 4 0.00027037 -0.00006330 0.00028342 5 -0.00004829 0.00005553 -0.00026695 6 0.00032885 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-0.1719893 -0.6693393 8 2.9157271 -0.1008983 -3.0884109 6 4.5013439 1.8123355 -2.2260912 6 5.2853602 2.3854380 -1.2204812 6 4.6550717 2.2000031 -3.5591082 6 6.2162429 3.3654222 -1.5620417 1 5.1675713 2.0681216 -0.1899793 6 5.5951571 3.1782436 -3.8829985 1 4.0509805 1.7368097 -4.3319357 6 6.3797766 3.7865376 -2.8923736 1 6.8310724 3.8064015 -0.7813131 1 5.7198998 3.4721882 -4.9225814 6 7.3588155 4.8838429 -3.2353290 1 8.3083922 4.7595095 -2.7012600 1 7.5707719 4.9161549 -4.3090061 1 6.9565590 5.8643192 -2.9484009 17 2.2983648 2.8382070 0.6502010 Energy of First State: -3219.9935674000 Energy of Second State: -3219.9935527500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001038 (0.000700) NO RMS Gradient El.: 0.000336 (0.000500) YES Max Change of X: 0.005036 (0.004000) NO RMS Change of X: 0.001463 (0.002500) YES Difference in E: 0.000015 (0.000050) YES Overall Effective Gradient: 1 -0.00024710 0.00005252 0.00048536 2 -0.00086424 0.00002638 -0.00038730 3 -0.00031243 0.00030139 -0.00043668 4 0.00034402 -0.00005738 -0.00037187 5 0.00002000 0.00005740 0.00007993 6 0.00031540 0.00016770 -0.00041503 7 -0.00002086 -0.00019459 -0.00045738 8 0.00006016 -0.00036862 0.00041692 9 0.00021688 -0.00008118 -0.00037592 10 0.00021955 -0.00004171 0.00032124 11 -0.00046827 -0.00030399 0.00076956 12 0.00012175 -0.00009896 -0.00003514 13 -0.00013981 0.00013727 -0.00005743 14 0.00034614 0.00031020 0.00020827 15 0.00009044 -0.00005430 0.00008789 16 -0.00039812 -0.00003142 0.00055848 17 0.00037256 -0.00075168 0.00008558 18 -0.00034691 0.00024904 -0.00036770 19 0.00015109 0.00015539 0.00021680 20 -0.00019285 -0.00042646 -0.00046571 21 -0.00054645 0.00011540 0.00009025 22 0.00049316 -0.00043311 -0.00067165 23 0.00018064 -0.00019301 -0.00004140 24 -0.00012581 0.00029279 0.00029981 25 -0.00026035 0.00004959 0.00014901 26 -0.00099352 -0.00028037 -0.00086694 27 0.00021111 -0.00009095 -0.00013101 28 0.00081642 -0.00023613 -0.00033525 29 -0.00004650 0.00021356 0.00018780 30 0.00010391 0.00023398 0.00014953 31 -0.00004297 -0.00000988 -0.00008867 32 0.00096439 -0.00061668 -0.00030487 33 -0.00034380 0.00010344 0.00015680 34 -0.00038119 0.00013367 0.00027091 35 0.00010262 0.00046561 -0.00007775 36 0.00031417 0.00020872 0.00017202 37 0.00010967 0.00049059 -0.00006235 38 -0.00061360 0.00017824 -0.00054157 39 0.00010245 0.00011194 -0.00010742 40 0.00036444 -0.00008600 0.00045484 41 0.00014217 -0.00021822 0.00015699 42 -0.00015690 -0.00071072 0.00044219 43 0.00013533 -0.00002702 -0.00021039 44 -0.00019312 0.00000645 -0.00014214 45 -0.00004351 0.00000345 -0.00005399 46 -0.00002130 -0.00029200 0.00015766 47 -0.00019846 0.00001538 -0.00024710 48 -0.00029973 -0.00021918 -0.00015355 49 -0.00056866 0.00012686 0.00012923 50 -0.00005154 0.00016071 0.00027002 51 -0.00003550 0.00005705 -0.00009782 52 0.00028761 -0.00000629 0.00009497 53 -0.00016457 -0.00027383 -0.00002852 54 0.00018437 -0.00002376 0.00016056 55 0.00015725 0.00040109 0.00025087 56 0.00013872 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0.00060970 0.00073339 -0.00005360 84 0.00011245 0.00061865 0.00014397 85 0.00032663 -0.00023804 -0.00019452 86 -0.00023714 -0.00001305 -0.00006835 Difference Gradient: (RMS * DE: 0.006357) 1 -0.00063357 0.00090901 0.00062698 2 -0.00116514 0.00251586 0.00100115 3 -0.00069868 0.00023431 0.00061161 4 0.00007906 0.00002266 -0.00026069 5 0.00006989 0.00000761 -0.00006612 6 -0.00002896 0.00006745 -0.00006597 7 0.00097431 -0.00035852 0.00157771 8 -0.00010102 -0.00013790 0.00035324 9 -0.00012033 -0.00023349 -0.00028760 10 -0.00000721 -0.00002966 -0.00002024 11 0.00058256 0.00003590 -0.00073459 12 0.00003110 -0.00008548 0.00005780 13 0.00214112 -0.00053553 0.00255311 14 -0.00005876 0.00008137 0.00004818 15 -0.00022938 -0.00042676 0.00005339 16 0.00142112 -0.00155057 -0.00662524 17 0.00632074 0.00662042 0.00211496 18 -0.00131488 0.00366114 0.00304064 19 -0.00027209 -0.00000522 0.00130480 20 -0.03965028 -0.03181604 0.02058440 21 0.00049918 -0.00046278 -0.00034852 22 -0.00014565 0.00032228 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0.00257091 76 -0.00114870 0.00076013 0.00001327 77 0.00058948 -0.00213990 -0.00124297 78 -0.00104533 0.00037675 0.00044227 79 0.00008110 0.00085423 -0.00110541 80 -0.00003817 -0.00030293 -0.00014477 81 -0.00005781 -0.00022764 0.00021669 82 -0.00034791 -0.00028056 -0.00036254 83 -0.00030420 -0.00018677 0.00020061 84 -0.00020952 -0.00008685 0.00011754 85 -0.00023353 -0.00019527 0.00023987 86 0.01457127 0.02397349 0.02104799 Parallel Gradient: (RMS: 0.000336) 1 -0.00024840 0.00005438 0.00048665 2 -0.00086663 0.00003154 -0.00038525 3 -0.00031386 0.00030187 -0.00043542 4 0.00034419 -0.00005733 -0.00037241 5 0.00002014 0.00005742 0.00007979 6 0.00031534 0.00016784 -0.00041516 7 -0.00001886 -0.00019533 -0.00045415 8 0.00005995 -0.00036890 0.00041764 9 0.00021663 -0.00008166 -0.00037651 10 0.00021954 -0.00004177 0.00032120 11 -0.00046707 -0.00030392 0.00076805 12 0.00012182 -0.00009914 -0.00003502 13 -0.00013542 0.00013617 -0.00005219 14 0.00034602 0.00031037 0.00020837 15 0.00008997 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0.00070504 69 0.00020948 0.00042943 -0.00004213 70 -0.00101139 0.00039970 -0.00037266 71 0.00009981 -0.00066364 0.00029685 72 0.00036132 0.00064119 0.00060603 73 0.00025949 0.00053959 0.00009448 74 0.00059053 -0.00005464 0.00031313 75 0.00025827 0.00015034 -0.00048752 76 -0.00029819 -0.00003783 0.00092784 77 -0.00022632 -0.00021108 -0.00003822 78 -0.00020514 -0.00033196 -0.00041939 79 -0.00025803 -0.00022098 -0.00071924 80 0.00027486 -0.00103829 0.00008255 81 0.00012535 -0.00013307 -0.00050652 82 -0.00008459 0.00071214 -0.00027585 83 0.00060908 0.00073300 -0.00005319 84 0.00011202 0.00061847 0.00014421 85 0.00032615 -0.00023844 -0.00019403 86 -0.00020725 0.00003612 -0.00002518 Geometry at Step 31 6 -2.5369962 1.1846955 -0.0058016 6 -2.0698380 0.2605992 -1.1096886 6 -1.8295662 0.8331707 1.2906020 6 -2.1803291 2.6148403 -0.3803937 6 -1.9520138 3.1887607 -1.6177977 1 -1.9115706 2.7934656 -2.6206393 6 -2.6372912 -0.0121474 -2.3363104 1 -3.5788820 0.2594012 -2.7863425 6 -2.3253459 0.3375912 2.4728020 1 -3.3202478 0.0727220 2.7937791 7 -1.2383281 0.2175033 3.2766873 7 -1.7149070 4.4915876 -1.3451531 7 -1.6938896 -0.7438191 -2.9833194 7 -2.0582578 3.5916481 0.5683067 7 -1.7755799 4.7241437 -0.0154725 7 -0.6053094 -0.9169063 -2.2151588 7 -0.8368212 -0.3148228 -1.0792082 7 -0.4811425 0.9677607 1.4463856 7 -0.1212442 0.5912490 2.6511728 29 0.8514489 1.2751854 -0.0576321 8 -3.9423786 0.9609732 0.1178281 6 -4.6999103 1.9692172 0.7941969 1 -4.7860313 2.8810854 0.1916128 1 -5.6944542 1.5396410 0.9390911 1 -4.2731544 2.2298272 1.7688174 6 -1.6057411 -1.0254926 -4.4238712 1 -0.8361656 -1.7930999 -4.5334115 1 -2.5629706 -1.4328417 -4.7569438 6 -1.3756470 5.5752902 -2.2675738 1 -2.1743635 5.6567080 -3.0096424 1 -1.3881485 6.4848178 -1.6595046 6 -1.1784916 -0.3378301 4.6375941 1 -0.1945288 -0.0642973 5.0252131 1 -1.9399164 0.1691087 5.2343256 6 -1.2487316 0.2534752 -5.1598256 6 -0.0459987 0.9159848 -4.8663438 6 -2.1437566 0.8209682 -6.0719590 6 0.2453920 2.1373305 -5.4733160 1 0.6540485 0.4868958 -4.1540705 6 -1.8446247 2.0395524 -6.6895757 1 -3.0787270 0.3122257 -6.2938244 6 -0.6539114 2.7025215 -6.3853438 1 1.1671605 2.6554903 -5.2258603 1 -2.5466656 2.4718371 -7.3977428 1 -0.4258524 3.6568589 -6.8513111 6 -1.3893859 -1.8369901 4.6278714 6 -2.4944094 -2.4029879 5.2720135 6 -0.4841458 -2.6662264 3.9510233 6 -2.6934092 -3.7867873 5.2448786 1 -3.1986127 -1.7612299 5.7964743 6 -0.6851732 -4.0457093 3.9192733 1 0.3738512 -2.2272373 3.4467247 6 -1.7912345 -4.6088577 4.5662141 1 -3.5523626 -4.2190361 5.7511874 1 0.0229194 -4.6809275 3.3943787 1 -1.9464757 -5.6839806 4.5396488 6 -0.0313741 5.3801334 -2.9392214 6 0.1408613 5.7892661 -4.2667301 6 1.0506604 4.8297198 -2.2421636 6 1.3858135 5.6598266 -4.8883717 1 -0.7006698 6.2084840 -4.8138326 6 2.2909739 4.6901431 -2.8659247 1 0.9315336 4.4970843 -1.2150195 6 2.4629379 5.1072477 -4.1891824 1 1.5098094 5.9794755 -5.9198719 1 3.1154813 4.2493970 -2.3156790 1 3.4290393 4.9928302 -4.6724572 7 1.7951221 1.2817793 -1.6037828 16 3.2364317 0.6076954 -1.8127801 8 3.7541629 -0.1700856 -0.6698508 8 2.9161884 -0.1006516 -3.0888242 6 4.4997427 1.8132921 -2.2264804 6 5.2842452 2.3847144 -1.2199955 6 4.6545536 2.2001243 -3.5590798 6 6.2142823 3.3657306 -1.5604449 1 5.1657653 2.0666215 -0.1902013 6 5.5950709 3.1784150 -3.8818216 1 4.0512159 1.7362930 -4.3318787 6 6.3793526 3.7867518 -2.8904512 1 6.8294474 3.8060584 -0.7796818 1 5.7207726 3.4710148 -4.9209961 6 7.3592759 4.8833913 -3.2331145 1 8.3081457 4.7578554 -2.6987227 1 7.5719791 4.9153905 -4.3069120 1 6.9561900 5.8639183 -2.9467393 17 2.2975408 2.8385687 0.6509049 Energy of First State: -3219.9935871100 Energy of Second State: -3219.9935816300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001058 (0.000700) NO RMS Gradient El.: 0.000306 (0.000500) YES Max Change of X: 0.007999 (0.004000) NO RMS Change of X: 0.002258 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 0.00000421 -0.00000127 -0.00017299 2 -0.00043225 -0.00002158 -0.00023196 3 -0.00030836 0.00035286 -0.00074357 4 0.00003643 0.00018468 0.00011208 5 0.00019643 0.00024018 0.00031914 6 0.00027324 0.00011628 -0.00048560 7 -0.00035502 0.00009346 0.00010655 8 0.00001997 -0.00031034 0.00036054 9 0.00028704 -0.00006721 0.00028440 10 -0.00020116 -0.00025477 0.00033946 11 -0.00038597 -0.00017137 -0.00015509 12 0.00001113 -0.00012636 -0.00010329 13 0.00066729 -0.00033796 0.00002031 14 0.00044727 0.00001711 -0.00027489 15 0.00004145 -0.00008023 0.00007123 16 -0.00017935 -0.00026179 -0.00005648 17 -0.00063983 -0.00018587 0.00040395 18 0.00038219 -0.00012931 0.00016417 19 -0.00032284 0.00044211 -0.00044320 20 0.00000526 -0.00049054 0.00001695 21 -0.00032862 -0.00022970 -0.00013456 22 0.00029021 0.00011461 0.00037824 23 0.00021221 -0.00022792 -0.00007145 24 -0.00013362 0.00025660 0.00015068 25 -0.00035837 -0.00005584 -0.00040255 26 -0.00016575 -0.00005545 -0.00069180 27 0.00015346 0.00020602 0.00006085 28 -0.00011380 -0.00044373 -0.00055782 29 0.00018173 -0.00017974 0.00002158 30 0.00020578 0.00023708 0.00035193 31 -0.00011025 0.00010338 -0.00004601 32 0.00027950 -0.00029638 -0.00015539 33 -0.00020080 -0.00000673 0.00046594 34 0.00013651 -0.00015217 -0.00001955 35 0.00012850 0.00013260 -0.00006452 36 0.00007666 0.00039216 -0.00020777 37 0.00000879 0.00054194 -0.00026411 38 0.00007288 -0.00026301 0.00035460 39 0.00010614 0.00013850 -0.00005034 40 -0.00021793 -0.00030806 0.00036110 41 0.00027834 -0.00014648 0.00024760 42 -0.00002633 0.00033720 -0.00026468 43 -0.00006696 -0.00003906 -0.00033879 44 0.00001217 -0.00007537 0.00001959 45 -0.00015369 -0.00042442 0.00016853 46 0.00037338 -0.00026385 0.00021351 47 -0.00021041 0.00002496 -0.00010974 48 -0.00040978 -0.00008442 0.00005096 49 -0.00052186 0.00005821 -0.00002921 50 -0.00006140 0.00016052 0.00014526 51 0.00003916 -0.00000550 -0.00029435 52 0.00016958 0.00001986 0.00004258 53 -0.00021400 -0.00006957 0.00000413 54 0.00012892 -0.00001311 0.00025552 55 0.00018965 0.00035901 0.00029801 56 0.00010171 0.00014405 -0.00025116 57 0.00024291 0.00009155 0.00018543 58 -0.00044090 0.00009299 0.00017164 59 0.00006843 0.00017813 0.00011141 60 0.00002838 -0.00012020 -0.00031588 61 -0.00033454 0.00024655 0.00013059 62 0.00013027 -0.00002239 -0.00016688 63 0.00035690 -0.00005560 0.00023615 64 -0.00007351 -0.00002285 0.00004692 65 0.00004755 0.00004027 0.00001860 66 -0.00037569 -0.00041557 0.00053692 67 0.00001118 -0.00010131 -0.00007508 68 0.00038318 -0.00015270 0.00041121 69 -0.00073238 0.00063841 -0.00060182 70 -0.00057217 0.00035562 -0.00029089 71 0.00042953 -0.00029211 0.00088745 72 0.00013239 0.00100196 -0.00032319 73 0.00079796 0.00008167 0.00079155 74 0.00030187 -0.00061928 0.00033907 75 -0.00027619 0.00036157 -0.00056901 76 -0.00028364 0.00007427 0.00048752 77 -0.00040904 -0.00000667 -0.00073706 78 -0.00012252 -0.00038561 -0.00015984 79 0.00032466 0.00010350 0.00012278 80 0.00031724 -0.00105837 -0.00007043 81 -0.00008650 -0.00052959 0.00024169 82 0.00050765 0.00063094 0.00008371 83 0.00031535 0.00053038 -0.00028949 84 0.00021812 0.00063546 -0.00015748 85 -0.00005187 -0.00009694 -0.00017370 86 -0.00025346 -0.00007836 -0.00004043 Difference Gradient: (RMS * DE: 0.006362) 1 -0.00062784 0.00090683 0.00062980 2 -0.00116171 0.00251950 0.00100291 3 -0.00069796 0.00023332 0.00062338 4 0.00008266 0.00002733 -0.00026260 5 0.00006942 0.00000550 -0.00006471 6 -0.00002934 0.00006726 -0.00006600 7 0.00098182 -0.00035513 0.00157640 8 -0.00010157 -0.00013964 0.00035453 9 -0.00012467 -0.00023552 -0.00028790 10 -0.00000690 -0.00002993 -0.00001919 11 0.00057682 0.00003301 -0.00072643 12 0.00003231 -0.00008335 0.00005722 13 0.00213678 -0.00053098 0.00253565 14 -0.00005967 0.00008184 0.00004698 15 -0.00022971 -0.00042565 0.00005386 16 0.00141423 -0.00155884 -0.00661756 17 0.00634415 0.00656798 0.00209848 18 -0.00133699 0.00367257 0.00304833 19 -0.00027393 -0.00000612 0.00130372 20 -0.03967634 -0.03183242 0.02069727 21 0.00049511 -0.00046094 -0.00034911 22 -0.00014414 0.00032043 0.00015431 23 0.00002537 -0.00006469 -0.00000283 24 0.00005914 -0.00004536 -0.00003572 25 0.00000773 -0.00003944 -0.00005398 26 0.00034582 -0.00064779 -0.00106295 27 -0.00001695 0.00000975 0.00007830 28 0.00000343 0.00000527 0.00023483 29 0.00003367 0.00006365 -0.00004295 30 -0.00000961 -0.00000699 0.00000705 31 0.00002206 -0.00002441 0.00000556 32 0.00009535 -0.00014536 0.00015896 33 -0.00001129 0.00002748 -0.00003363 34 -0.00000954 0.00004565 -0.00008832 35 -0.00006587 0.00033776 0.00010306 36 0.00011784 -0.00033365 0.00047852 37 -0.00027030 0.00001634 -0.00002946 38 -0.00011569 0.00000902 -0.00014427 39 0.00080445 0.00006138 0.00015029 40 -0.00009900 -0.00014605 -0.00001094 41 -0.00002392 0.00002906 -0.00001045 42 0.00011958 -0.00001686 0.00010799 43 -0.00002392 -0.00004148 0.00002858 44 0.00000732 -0.00002932 0.00000036 45 -0.00001042 -0.00000095 -0.00001557 46 -0.00001856 -0.00002538 -0.00003816 47 -0.00001589 0.00001500 0.00000547 48 -0.00001493 0.00001504 -0.00002049 49 0.00000434 0.00000280 -0.00000460 50 0.00000714 -0.00000309 0.00000164 51 -0.00000853 -0.00001109 -0.00001412 52 0.00003240 0.00000345 0.00002886 53 0.00000013 -0.00000150 -0.00000734 54 0.00000540 0.00000364 0.00000219 55 0.00000643 -0.00000438 0.00000998 56 0.00000326 0.00000180 0.00000392 57 0.00000179 0.00006914 -0.00041103 58 -0.00020405 -0.00001902 0.00017224 59 -0.00025874 -0.00034643 0.00042521 60 0.00022156 -0.00005285 -0.00003192 61 0.00001284 0.00001752 -0.00002708 62 -0.00004741 -0.00032119 -0.00005623 63 0.00047762 -0.00023370 0.00036629 64 -0.00004274 -0.00002423 -0.00015891 65 0.00000271 0.00000514 0.00000654 66 -0.00011058 0.00020637 0.00025441 67 0.00000270 0.00004327 -0.00006951 68 -0.00681988 0.04436194 -0.01987081 69 0.02093909 -0.02941031 -0.03599462 70 -0.00059781 -0.00195794 0.00416334 71 0.01698318 -0.02053311 -0.00106232 72 -0.01100401 0.00789817 0.00522303 73 0.00171825 0.00240352 0.00218100 74 -0.00179144 0.00049137 -0.00263757 75 -0.00002192 -0.00295917 0.00257036 76 -0.00115052 0.00075951 0.00001402 77 0.00058276 -0.00215196 -0.00124577 78 -0.00104837 0.00037769 0.00043997 79 0.00008856 0.00085888 -0.00110183 80 -0.00003982 -0.00030392 -0.00014531 81 -0.00005817 -0.00022880 0.00021753 82 -0.00034702 -0.00028253 -0.00036404 83 -0.00030473 -0.00018740 0.00020097 84 -0.00020994 -0.00008688 0.00011787 85 -0.00023605 -0.00019600 0.00024037 86 0.01461315 0.02396654 0.02100466 Parallel Gradient: (RMS: 0.000306) 1 0.00000373 -0.00000057 -0.00017251 2 -0.00043314 -0.00001965 -0.00023119 3 -0.00030889 0.00035304 -0.00074309 4 0.00003650 0.00018470 0.00011188 5 0.00019648 0.00024019 0.00031909 6 0.00027322 0.00011633 -0.00048565 7 -0.00035426 0.00009319 0.00010776 8 0.00001990 -0.00031045 0.00036082 9 0.00028695 -0.00006739 0.00028418 10 -0.00020117 -0.00025479 0.00033945 11 -0.00038553 -0.00017134 -0.00015564 12 0.00001115 -0.00012642 -0.00010325 13 0.00066893 -0.00033836 0.00002226 14 0.00044722 0.00001717 -0.00027485 15 0.00004127 -0.00008056 0.00007127 16 -0.00017826 -0.00026298 -0.00006156 17 -0.00063496 -0.00018083 0.00040556 18 0.00038117 -0.00012649 0.00016651 19 -0.00032305 0.00044211 -0.00044220 20 -0.00002518 -0.00051497 0.00003283 21 -0.00032824 -0.00023005 -0.00013483 22 0.00029010 0.00011485 0.00037836 23 0.00021223 -0.00022797 -0.00007145 24 -0.00013358 0.00025657 0.00015065 25 -0.00035836 -0.00005587 -0.00040259 26 -0.00016549 -0.00005595 -0.00069262 27 0.00015345 0.00020603 0.00006091 28 -0.00011380 -0.00044373 -0.00055764 29 0.00018176 -0.00017969 0.00002154 30 0.00020578 0.00023707 0.00035193 31 -0.00011023 0.00010337 -0.00004601 32 0.00027957 -0.00029650 -0.00015526 33 -0.00020081 -0.00000671 0.00046591 34 0.00013650 -0.00015213 -0.00001961 35 0.00012845 0.00013286 -0.00006444 36 0.00007675 0.00039190 -0.00020741 37 0.00000858 0.00054195 -0.00026413 38 0.00007279 -0.00026301 0.00035449 39 0.00010676 0.00013855 -0.00005022 40 -0.00021801 -0.00030817 0.00036109 41 0.00027833 -0.00014646 0.00024759 42 -0.00002623 0.00033719 -0.00026460 43 -0.00006698 -0.00003910 -0.00033876 44 0.00001217 -0.00007539 0.00001959 45 -0.00015370 -0.00042442 0.00016852 46 0.00037336 -0.00026387 0.00021348 47 -0.00021042 0.00002498 -0.00010973 48 -0.00040979 -0.00008441 0.00005094 49 -0.00052186 0.00005821 -0.00002921 50 -0.00006139 0.00016052 0.00014526 51 0.00003915 -0.00000551 -0.00029436 52 0.00016961 0.00001986 0.00004260 53 -0.00021400 -0.00006957 0.00000412 54 0.00012892 -0.00001310 0.00025552 55 0.00018966 0.00035901 0.00029802 56 0.00010171 0.00014405 -0.00025116 57 0.00024292 0.00009160 0.00018511 58 -0.00044106 0.00009297 0.00017177 59 0.00006823 0.00017787 0.00011174 60 0.00002855 -0.00012024 -0.00031590 61 -0.00033453 0.00024657 0.00013057 62 0.00013023 -0.00002264 -0.00016693 63 0.00035726 -0.00005578 0.00023643 64 -0.00007354 -0.00002286 0.00004680 65 0.00004756 0.00004027 0.00001860 66 -0.00037577 -0.00041541 0.00053711 67 0.00001118 -0.00010127 -0.00007513 68 0.00037795 -0.00011866 0.00039596 69 -0.00071631 0.00061585 -0.00062944 70 -0.00057263 0.00035412 -0.00028770 71 0.00044256 -0.00030787 0.00088663 72 0.00012394 0.00100802 -0.00031919 73 0.00079928 0.00008351 0.00079322 74 0.00030050 -0.00061891 0.00033705 75 -0.00027621 0.00035930 -0.00056704 76 -0.00028452 0.00007485 0.00048753 77 -0.00040859 -0.00000832 -0.00073802 78 -0.00012333 -0.00038532 -0.00015950 79 0.00032473 0.00010416 0.00012194 80 0.00031721 -0.00105860 -0.00007054 81 -0.00008655 -0.00052977 0.00024185 82 0.00050739 0.00063072 0.00008343 83 0.00031512 0.00053023 -0.00028934 84 0.00021796 0.00063539 -0.00015739 85 -0.00005205 -0.00009709 -0.00017352 86 -0.00024225 -0.00005997 -0.00002431 Geometry at Step 32 6 -2.5373217 1.1851317 -0.0059407 6 -2.0710380 0.2613260 -1.1096166 6 -1.8281755 0.8326913 1.2897918 6 -2.1811895 2.6149801 -0.3812823 6 -1.9544604 3.1878668 -1.6193424 1 -1.9165858 2.7918047 -2.6216192 6 -2.6401384 -0.0128774 -2.3356609 1 -3.5823776 0.2581539 -2.7851288 6 -2.3235846 0.3368145 2.4716663 1 -3.3177643 0.0698054 2.7926835 7 -1.2349001 0.2165324 3.2744744 7 -1.7162830 4.4907924 -1.3479313 7 -1.6968618 -0.7435935 -2.9831643 7 -2.0567693 3.5920608 0.5667540 7 -1.7742921 4.7242523 -0.0184229 7 -0.6067057 -0.9148473 -2.2165410 7 -0.8374961 -0.3125757 -1.0808572 7 -0.4799322 0.9673048 1.4439046 7 -0.1185881 0.5904395 2.6484478 29 0.8527215 1.2753270 -0.0579695 8 -3.9423666 0.9618931 0.1197204 6 -4.6987094 1.9701531 0.7984313 1 -4.7846246 2.8827359 0.1969756 1 -5.6931202 1.5408940 0.9439637 1 -4.2692097 2.2293508 1.7726171 6 -1.6105691 -1.0250567 -4.4234066 1 -0.8425412 -1.7943112 -4.5340840 1 -2.5698314 -1.4295181 -4.7554135 6 -1.3776681 5.5732725 -2.2718630 1 -2.1759320 5.6517399 -3.0148269 1 -1.3923690 6.4838669 -1.6656698 6 -1.1741608 -0.3374720 4.6355792 1 -0.1897092 -0.0650950 5.0227449 1 -1.9344465 0.1699919 5.2325482 6 -1.2511719 0.2530172 -5.1598270 6 -0.0489610 0.9150332 -4.8628997 6 -2.1430648 0.8209463 -6.0743088 6 0.2447880 2.1369138 -5.4686478 1 0.6485248 0.4860282 -4.1483625 6 -1.8413313 2.0399911 -6.6910570 1 -3.0782135 0.3134664 -6.2987079 6 -0.6513638 2.7022435 -6.3831298 1 1.1661801 2.6546892 -5.2178608 1 -2.5413840 2.4726372 -7.4010418 1 -0.4217474 3.6571312 -6.8482886 6 -1.3859468 -1.8363746 4.6270142 6 -2.4908958 -2.4015492 5.2717954 6 -0.4814713 -2.6668076 3.9498812 6 -2.6909783 -3.7849286 5.2450788 1 -3.1950551 -1.7586867 5.7948772 6 -0.6837791 -4.0459712 3.9186217 1 0.3753490 -2.2282507 3.4438626 6 -1.7899457 -4.6081889 4.5663007 1 -3.5504082 -4.2161848 5.7521202 1 0.0235383 -4.6825339 3.3936397 1 -1.9463522 -5.6832259 4.5406316 6 -0.0326848 5.3790556 -2.9419123 6 0.1413831 5.7881599 -4.2692197 6 1.0488779 4.8295139 -2.2431831 6 1.3869020 5.6600228 -4.8889912 1 -0.6993894 6.2056907 -4.8185861 6 2.2899312 4.6916065 -2.8652623 1 0.9289189 4.4968515 -1.2161175 6 2.4634963 5.1087474 -4.1881858 1 1.5120970 5.9787972 -5.9207194 1 3.1146088 4.2523092 -2.3142530 1 3.4300247 4.9960587 -4.6702940 7 1.7926347 1.2823928 -1.6058953 16 3.2350344 0.6085309 -1.8133725 8 3.7537600 -0.1677103 -0.6699587 8 2.9162389 -0.1002583 -3.0900179 6 4.4971670 1.8138138 -2.2266303 6 5.2817012 2.3839950 -1.2200970 6 4.6538786 2.2011367 -3.5590244 6 6.2116575 3.3656458 -1.5576307 1 5.1630571 2.0646591 -0.1905881 6 5.5951735 3.1784668 -3.8794915 1 4.0516613 1.7358610 -4.3318746 6 6.3785071 3.7869977 -2.8879031 1 6.8271019 3.8058804 -0.7771931 1 5.7224673 3.4697077 -4.9191878 6 7.3594264 4.8823942 -3.2298932 1 8.3075465 4.7553043 -2.6944636 1 7.5736681 4.9140126 -4.3034890 1 6.9560727 5.8635638 -2.9440336 17 2.2962038 2.8389541 0.6519730 Energy of First State: -3219.9936084800 Energy of Second State: -3219.9936173800 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001171 (0.000700) NO RMS Gradient El.: 0.000362 (0.000500) YES Max Change of X: 0.007805 (0.004000) NO RMS Change of X: 0.002184 (0.002500) YES Difference in E: 0.000009 (0.000050) YES Overall Effective Gradient: 1 -0.00012250 -0.00004272 -0.00090447 2 0.00007472 0.00038399 0.00078236 3 0.00038267 -0.00018441 0.00034299 4 -0.00024810 0.00011634 -0.00007556 5 0.00029882 -0.00004276 -0.00004259 6 0.00019740 0.00022817 -0.00003114 7 -0.00029605 -0.00037403 -0.00066186 8 -0.00017769 -0.00018994 0.00019298 9 -0.00117125 0.00021432 -0.00044702 10 -0.00007441 -0.00037459 0.00019265 11 0.00055092 -0.00018046 -0.00022797 12 -0.00002770 0.00007540 -0.00005467 13 0.00037734 -0.00025326 0.00016717 14 0.00035425 -0.00038817 -0.00002985 15 0.00017715 0.00023758 -0.00021450 16 0.00002815 -0.00005550 0.00026051 17 -0.00078020 -0.00020898 0.00001858 18 -0.00011462 -0.00011306 -0.00066875 19 0.00001125 0.00025431 0.00000047 20 0.00038644 -0.00051806 0.00055603 21 0.00015893 -0.00031331 -0.00016892 22 -0.00061233 0.00024828 0.00031453 23 0.00027724 -0.00022751 -0.00003787 24 -0.00001767 0.00027864 0.00002704 25 0.00003678 0.00003056 -0.00007796 26 0.00010121 0.00036772 -0.00011459 27 0.00044406 0.00018184 0.00008021 28 -0.00065582 -0.00042161 -0.00060023 29 0.00052076 -0.00013865 0.00024523 30 0.00014900 0.00017946 0.00031186 31 -0.00013493 -0.00003702 -0.00011636 32 -0.00005523 0.00022019 -0.00017248 33 -0.00021509 -0.00017076 0.00059667 34 0.00050305 -0.00042874 -0.00027869 35 -0.00023223 -0.00002802 -0.00049286 36 0.00003042 -0.00039891 0.00016652 37 0.00024782 -0.00029016 0.00032207 38 -0.00038518 0.00055220 -0.00030616 39 -0.00007189 0.00023938 -0.00013759 40 0.00019099 0.00058284 0.00008221 41 0.00013963 -0.00014748 0.00023133 42 0.00004722 -0.00060180 0.00032762 43 0.00023212 0.00011927 -0.00022845 44 -0.00005822 -0.00006529 -0.00002195 45 -0.00004760 0.00009721 -0.00008339 46 0.00003829 0.00031349 0.00048862 47 -0.00015359 -0.00049476 0.00005558 48 0.00029500 -0.00048898 -0.00018088 49 -0.00007326 0.00066746 -0.00029104 50 -0.00005153 0.00021182 -0.00004162 51 -0.00022795 0.00060513 -0.00014463 52 -0.00024901 -0.00003598 0.00012047 53 -0.00016032 -0.00020305 -0.00016838 54 -0.00019303 -0.00012771 0.00047359 55 0.00041723 0.00003304 0.00016244 56 0.00002272 0.00005404 -0.00017699 57 -0.00008178 0.00019290 0.00000981 58 0.00020122 0.00008121 0.00007867 59 0.00042755 -0.00003866 0.00011514 60 -0.00047194 0.00002613 0.00004769 61 -0.00010988 0.00014679 -0.00000720 62 -0.00043114 0.00008187 -0.00004830 63 0.00039497 -0.00007316 0.00028251 64 0.00016406 -0.00018997 0.00006009 65 0.00010577 -0.00001280 -0.00012265 66 -0.00039554 -0.00031245 0.00038715 67 -0.00040574 0.00005330 -0.00002244 68 -0.00074768 0.00037258 0.00006799 69 0.00022462 0.00063376 0.00046237 70 -0.00020175 0.00066409 -0.00045672 71 0.00041140 -0.00042565 0.00014645 72 -0.00041727 0.00060172 0.00035699 73 0.00074368 -0.00011742 -0.00079321 74 0.00110135 0.00046781 -0.00053519 75 -0.00081604 -0.00011920 0.00111182 76 -0.00020649 0.00004702 0.00058601 77 -0.00070098 -0.00056171 0.00092042 78 -0.00022770 -0.00070273 0.00005195 79 0.00062234 0.00063866 -0.00084550 80 0.00045294 -0.00089110 -0.00042336 81 -0.00016491 -0.00064188 -0.00014599 82 0.00055431 0.00001651 -0.00001497 83 0.00035739 0.00027648 -0.00031193 84 0.00032769 0.00063279 -0.00025861 85 -0.00050382 0.00040959 -0.00002629 86 -0.00029085 -0.00020350 0.00000698 Difference Gradient: (RMS * DE: 0.006370) 1 -0.00061842 0.00090353 0.00063398 2 -0.00115418 0.00251974 0.00101027 3 -0.00069556 0.00023038 0.00064574 4 0.00008547 0.00003563 -0.00026585 5 0.00006821 0.00000209 -0.00006202 6 -0.00003002 0.00006678 -0.00006582 7 0.00099067 -0.00035204 0.00157008 8 -0.00010165 -0.00014007 0.00035601 9 -0.00013386 -0.00023706 -0.00028970 10 -0.00000635 -0.00003091 -0.00001728 11 0.00056775 0.00002753 -0.00070954 12 0.00003443 -0.00007986 0.00005642 13 0.00212618 -0.00052591 0.00251434 14 -0.00006145 0.00008162 0.00004476 15 -0.00022999 -0.00042318 0.00005441 16 0.00140047 -0.00157748 -0.00661022 17 0.00638303 0.00651128 0.00206875 18 -0.00138032 0.00367637 0.00304995 19 -0.00027633 -0.00000528 0.00129350 20 -0.03965420 -0.03181184 0.02086256 21 0.00048884 -0.00045800 -0.00034991 22 -0.00014174 0.00031746 0.00015375 23 0.00002505 -0.00006407 -0.00000291 24 0.00005840 -0.00004519 -0.00003564 25 0.00000754 -0.00003906 -0.00005400 26 0.00034477 -0.00064367 -0.00105702 27 -0.00001695 0.00000958 0.00007852 28 0.00000388 0.00000508 0.00023352 29 0.00003193 0.00006062 -0.00004129 30 -0.00000919 -0.00000648 0.00000661 31 0.00002252 -0.00002397 0.00000530 32 0.00009313 -0.00014332 0.00015268 33 -0.00001109 0.00002736 -0.00003343 34 -0.00000963 0.00004490 -0.00008692 35 -0.00006506 0.00033698 0.00009852 36 0.00011370 -0.00033378 0.00048031 37 -0.00026907 0.00001652 -0.00002992 38 -0.00011587 0.00000781 -0.00014369 39 0.00080256 0.00006378 0.00014200 40 -0.00009902 -0.00014606 -0.00001097 41 -0.00002368 0.00002965 -0.00001050 42 0.00011955 -0.00001634 0.00010822 43 -0.00002390 -0.00004137 0.00002859 44 0.00000733 -0.00002917 0.00000034 45 -0.00001031 -0.00000096 -0.00001568 46 -0.00001847 -0.00002461 -0.00003650 47 -0.00001527 0.00001421 0.00000519 48 -0.00001502 0.00001467 -0.00002031 49 0.00000418 0.00000269 -0.00000464 50 0.00000717 -0.00000301 0.00000168 51 -0.00000872 -0.00001102 -0.00001397 52 0.00003208 0.00000371 0.00002885 53 0.00000013 -0.00000176 -0.00000733 54 0.00000527 0.00000349 0.00000220 55 0.00000646 -0.00000452 0.00000989 56 0.00000323 0.00000166 0.00000392 57 -0.00000101 0.00007007 -0.00041311 58 -0.00020487 -0.00001941 0.00017440 59 -0.00025785 -0.00035434 0.00042821 60 0.00022401 -0.00005339 -0.00003149 61 0.00001312 0.00001749 -0.00002672 62 -0.00004458 -0.00032495 -0.00005232 63 0.00047630 -0.00023236 0.00036712 64 -0.00004288 -0.00002422 -0.00016183 65 0.00000277 0.00000512 0.00000675 66 -0.00011016 0.00020577 0.00025542 67 0.00000271 0.00004356 -0.00006946 68 -0.00710052 0.04434955 -0.02011708 69 0.02127629 -0.02940839 -0.03595386 70 -0.00062709 -0.00193743 0.00415598 71 0.01693470 -0.02046782 -0.00096517 72 -0.01105586 0.00787355 0.00521258 73 0.00172548 0.00241236 0.00220999 74 -0.00177820 0.00050585 -0.00265810 75 -0.00003092 -0.00296528 0.00257445 76 -0.00115150 0.00076058 0.00001290 77 0.00056685 -0.00216229 -0.00125510 78 -0.00105007 0.00037731 0.00043563 79 0.00009897 0.00086523 -0.00109865 80 -0.00004079 -0.00030423 -0.00014559 81 -0.00005848 -0.00022914 0.00022007 82 -0.00034651 -0.00028705 -0.00036668 83 -0.00030618 -0.00018806 0.00020175 84 -0.00021121 -0.00008685 0.00011812 85 -0.00023904 -0.00019781 0.00024159 86 0.01469792 0.02396151 0.02097438 Parallel Gradient: (RMS: 0.000362) 1 -0.00012173 -0.00004384 -0.00090526 2 0.00007616 0.00038085 0.00078110 3 0.00038354 -0.00018469 0.00034218 4 -0.00024821 0.00011630 -0.00007523 5 0.00029874 -0.00004277 -0.00004251 6 0.00019744 0.00022809 -0.00003106 7 -0.00029728 -0.00037359 -0.00066382 8 -0.00017756 -0.00018976 0.00019254 9 -0.00117108 0.00021462 -0.00044666 10 -0.00007441 -0.00037455 0.00019267 11 0.00055022 -0.00018050 -0.00022709 12 -0.00002774 0.00007550 -0.00005474 13 0.00037469 -0.00025261 0.00016404 14 0.00035433 -0.00038828 -0.00002991 15 0.00017744 0.00023811 -0.00021456 16 0.00002641 -0.00005353 0.00026874 17 -0.00078815 -0.00021709 0.00001600 18 -0.00011290 -0.00011764 -0.00067255 19 0.00001159 0.00025432 -0.00000114 20 0.00043585 -0.00047842 0.00053004 21 0.00015832 -0.00031274 -0.00016848 22 -0.00061215 0.00024788 0.00031434 23 0.00027721 -0.00022743 -0.00003786 24 -0.00001775 0.00027870 0.00002709 25 0.00003677 0.00003061 -0.00007789 26 0.00010078 0.00036852 -0.00011328 27 0.00044408 0.00018183 0.00008012 28 -0.00065583 -0.00042161 -0.00060052 29 0.00052072 -0.00013873 0.00024528 30 0.00014901 0.00017947 0.00031185 31 -0.00013496 -0.00003699 -0.00011637 32 -0.00005535 0.00022037 -0.00017267 33 -0.00021507 -0.00017079 0.00059671 34 0.00050306 -0.00042879 -0.00027859 35 -0.00023215 -0.00002844 -0.00049298 36 0.00003028 -0.00039849 0.00016592 37 0.00024815 -0.00029018 0.00032210 38 -0.00038504 0.00055219 -0.00030598 39 -0.00007289 0.00023930 -0.00013776 40 0.00019111 0.00058302 0.00008222 41 0.00013966 -0.00014752 0.00023135 42 0.00004707 -0.00060178 0.00032748 43 0.00023215 0.00011932 -0.00022848 44 -0.00005823 -0.00006526 -0.00002195 45 -0.00004759 0.00009721 -0.00008337 46 0.00003832 0.00031352 0.00048866 47 -0.00015357 -0.00049478 0.00005557 48 0.00029501 -0.00048900 -0.00018085 49 -0.00007326 0.00066745 -0.00029103 50 -0.00005154 0.00021183 -0.00004162 51 -0.00022794 0.00060515 -0.00014461 52 -0.00024905 -0.00003598 0.00012044 53 -0.00016032 -0.00020304 -0.00016837 54 -0.00019303 -0.00012771 0.00047359 55 0.00041723 0.00003304 0.00016242 56 0.00002272 0.00005403 -0.00017699 57 -0.00008178 0.00019282 0.00001032 58 0.00020147 0.00008123 0.00007845 59 0.00042787 -0.00003821 0.00011461 60 -0.00047222 0.00002620 0.00004773 61 -0.00010990 0.00014677 -0.00000717 62 -0.00043109 0.00008228 -0.00004823 63 0.00039438 -0.00007287 0.00028205 64 0.00016411 -0.00018994 0.00006029 65 0.00010577 -0.00001281 -0.00012265 66 -0.00039540 -0.00031271 0.00038683 67 -0.00040574 0.00005325 -0.00002236 68 -0.00073884 0.00031732 0.00009305 69 0.00019811 0.00067041 0.00050717 70 -0.00020097 0.00066651 -0.00046190 71 0.00039030 -0.00040014 0.00014765 72 -0.00040350 0.00059191 0.00035050 73 0.00074153 -0.00012043 -0.00079596 74 0.00110357 0.00046718 -0.00053188 75 -0.00081600 -0.00011551 0.00110861 76 -0.00020505 0.00004607 0.00058599 77 -0.00070168 -0.00055902 0.00092198 78 -0.00022639 -0.00070320 0.00005141 79 0.00062222 0.00063759 -0.00084413 80 0.00045299 -0.00089072 -0.00042318 81 -0.00016484 -0.00064160 -0.00014627 82 0.00055475 0.00001687 -0.00001452 83 0.00035777 0.00027671 -0.00031218 84 0.00032796 0.00063290 -0.00025876 85 -0.00050352 0.00040984 -0.00002659 86 -0.00030917 -0.00023335 -0.00001916 Geometry at Step 33 6 -2.5375707 1.1854914 -0.0054590 6 -2.0723343 0.2616324 -1.1098994 6 -1.8270678 0.8323964 1.2888894 6 -2.1817059 2.6149851 -0.3821089 6 -1.9570167 3.1871074 -1.6207784 1 -1.9214633 2.7901703 -2.6226757 6 -2.6431041 -0.0133802 -2.3347349 1 -3.5857913 0.2569434 -2.7839542 6 -2.3211373 0.3357868 2.4709992 1 -3.3151424 0.0672503 2.7917071 7 -1.2318474 0.2158402 3.2725696 7 -1.7175875 4.4900293 -1.3505870 7 -1.7002565 -0.7434738 -2.9833232 7 -2.0554363 3.5926728 0.5652282 7 -1.7730821 4.7241521 -0.0210699 7 -0.6083635 -0.9132208 -2.2183023 7 -0.8377240 -0.3105324 -1.0824203 7 -0.4788060 0.9671565 1.4421875 7 -0.1160847 0.5897594 2.6457913 29 0.8531875 1.2759883 -0.0591039 8 -3.9424883 0.9630750 0.1217312 6 -4.6969415 1.9708998 0.8023408 1 -4.7833947 2.8845642 0.2021417 1 -5.6918221 1.5419155 0.9487338 1 -4.2655084 2.2289080 1.7764034 6 -1.6153672 -1.0249322 -4.4229323 1 -0.8489968 -1.7956813 -4.5349436 1 -2.5757284 -1.4261189 -4.7539589 6 -1.3800239 5.5715255 -2.2761544 1 -2.1775756 5.6468587 -3.0202027 1 -1.3963711 6.4831038 -1.6715735 6 -1.1700241 -0.3373077 4.6338531 1 -0.1848480 -0.0657097 5.0198392 1 -1.9295722 0.1711100 5.2311098 6 -1.2533354 0.2527973 -5.1594234 6 -0.0520085 0.9145381 -4.8597261 6 -2.1423347 0.8212847 -6.0766877 6 0.2445817 2.1360522 -5.4638268 1 0.6434452 0.4849823 -4.1426372 6 -1.8383854 2.0398922 -6.6925193 1 -3.0778628 0.3146464 -6.3037269 6 -0.6489718 2.7025335 -6.3812996 1 1.1650877 2.6538108 -5.2100556 1 -2.5362638 2.4734543 -7.4042697 1 -0.4177622 3.6573013 -6.8453043 6 -1.3826607 -1.8359169 4.6257002 6 -2.4875589 -2.3999421 5.2715638 6 -0.4790906 -2.6671497 3.9488325 6 -2.6884744 -3.7835191 5.2454199 1 -3.1914480 -1.7564350 5.7935551 6 -0.6822902 -4.0465671 3.9181337 1 0.3771215 -2.2292958 3.4412100 6 -1.7886677 -4.6074633 4.5665350 1 -3.5484387 -4.2134191 5.7526920 1 0.0238122 -4.6841657 3.3928107 1 -1.9462755 -5.6825387 4.5416830 6 -0.0339271 5.3779587 -2.9445608 6 0.1416419 5.7869980 -4.2716048 6 1.0469216 4.8293698 -2.2441666 6 1.3882918 5.6601991 -4.8897241 1 -0.6981508 6.2028903 -4.8229814 6 2.2891974 4.6929887 -2.8646760 1 0.9260368 4.4968293 -1.2174181 6 2.4640223 5.1102216 -4.1871193 1 1.5141745 5.9781868 -5.9213294 1 3.1141386 4.2551798 -2.3131746 1 3.4313440 4.9990130 -4.6681079 7 1.7908495 1.2826611 -1.6081362 16 3.2333816 0.6087538 -1.8143159 8 3.7531337 -0.1661372 -0.6692991 8 2.9158861 -0.0997077 -3.0910511 6 4.4951048 1.8137423 -2.2270442 6 5.2787697 2.3835531 -1.2194214 6 4.6525973 2.2017128 -3.5584859 6 6.2100204 3.3655229 -1.5559015 1 5.1604766 2.0633504 -0.1912691 6 5.5959109 3.1788441 -3.8781480 1 4.0523999 1.7360931 -4.3319386 6 6.3775470 3.7867450 -2.8849255 1 6.8248847 3.8061503 -0.7746720 1 5.7243086 3.4690719 -4.9174197 6 7.3591867 4.8814682 -3.2267503 1 8.3067334 4.7529941 -2.6900973 1 7.5750833 4.9125027 -4.3000811 1 6.9563769 5.8630145 -2.9413180 17 2.2948684 2.8393748 0.6528932 Energy of First State: -3219.9936239300 Energy of Second State: -3219.9936382600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001241 (0.000700) NO RMS Gradient El.: 0.000395 (0.000500) YES Max Change of X: 0.004986 (0.004000) NO RMS Change of X: 0.001382 (0.002500) YES Difference in E: 0.000014 (0.000050) YES Overall Effective Gradient: 1 -0.00016985 0.00003481 -0.00021856 2 -0.00003663 0.00004837 -0.00002792 3 0.00026928 -0.00026921 -0.00004056 4 -0.00028346 -0.00003849 -0.00043115 5 0.00024800 -0.00000147 -0.00010038 6 0.00015108 0.00022013 0.00014202 7 -0.00016812 -0.00031278 -0.00034739 8 -0.00022544 -0.00017743 -0.00004610 9 -0.00070489 0.00019272 -0.00014736 10 -0.00027862 -0.00049107 0.00006025 11 0.00039791 0.00008022 -0.00080738 12 0.00007552 0.00008574 0.00002836 13 -0.00039667 -0.00010256 -0.00055550 14 0.00021863 -0.00008493 0.00001035 15 0.00023285 -0.00012826 -0.00013560 16 0.00026468 -0.00013947 0.00023766 17 -0.00011234 0.00000190 0.00067619 18 -0.00027834 -0.00037695 -0.00004321 19 0.00014828 0.00011209 -0.00033145 20 0.00061356 -0.00043687 0.00078059 21 -0.00000236 0.00005558 0.00003768 22 -0.00006880 -0.00009176 -0.00012568 23 0.00021381 0.00003805 -0.00014013 24 -0.00049941 0.00001911 0.00000426 25 0.00030611 0.00012556 0.00027573 26 -0.00044840 -0.00018964 0.00043765 27 0.00055994 0.00025404 0.00002194 28 -0.00017890 -0.00003372 -0.00025637 29 0.00030292 0.00014154 0.00026172 30 0.00017656 0.00008638 0.00023051 31 -0.00006162 -0.00010473 -0.00007928 32 -0.00006921 0.00018166 -0.00010617 33 -0.00012335 -0.00023724 0.00059748 34 0.00038064 -0.00032279 -0.00029513 35 0.00037097 -0.00009761 -0.00013603 36 -0.00096389 0.00038287 -0.00099604 37 0.00082857 0.00049882 0.00008138 38 0.00047509 -0.00059372 0.00091614 39 0.00036532 -0.00007787 0.00038982 40 -0.00042999 -0.00049924 0.00029910 41 -0.00042618 -0.00035936 0.00008053 42 -0.00006287 0.00077354 -0.00054156 43 0.00011720 0.00020179 -0.00027727 44 -0.00007842 0.00011254 -0.00010492 45 -0.00006891 -0.00014024 0.00005773 46 0.00031557 0.00032321 -0.00000676 47 -0.00033792 0.00024709 0.00046844 48 0.00016388 0.00026405 0.00021801 49 0.00032699 -0.00024096 -0.00053546 50 0.00015080 0.00001222 -0.00032811 51 -0.00017029 0.00004613 -0.00017604 52 -0.00033486 -0.00002410 0.00004486 53 -0.00036116 0.00039242 -0.00012591 54 -0.00023496 -0.00001992 0.00045943 55 0.00034043 -0.00005531 0.00016824 56 -0.00007833 -0.00016841 -0.00010942 57 0.00017133 0.00011088 -0.00015656 58 -0.00034771 0.00023101 0.00027715 59 -0.00014791 -0.00012605 0.00052338 60 0.00022055 0.00013130 -0.00035490 61 0.00035899 -0.00006864 0.00005297 62 -0.00008392 0.00007507 -0.00033803 63 0.00043615 0.00001940 0.00000857 64 -0.00034871 -0.00026741 0.00048257 65 0.00000921 -0.00016512 0.00016431 66 -0.00043521 -0.00016817 0.00014184 67 -0.00040345 0.00012874 -0.00014415 68 -0.00096612 0.00042968 -0.00033078 69 -0.00053737 0.00090708 -0.00096282 70 0.00078924 0.00007286 0.00095457 71 0.00052521 0.00029580 0.00053113 72 -0.00073180 0.00018153 -0.00079727 73 -0.00047391 -0.00124063 0.00077567 74 -0.00073488 -0.00083106 0.00030629 75 0.00026058 0.00094667 -0.00080367 76 0.00006916 0.00039812 -0.00071086 77 0.00101859 0.00099121 -0.00027368 78 0.00024767 -0.00051420 0.00057432 79 0.00020493 0.00002818 0.00120743 80 0.00076848 -0.00054713 -0.00013528 81 -0.00034460 -0.00097013 0.00041317 82 -0.00000562 0.00004136 -0.00039143 83 0.00055733 0.00003903 -0.00015058 84 0.00045116 0.00062752 -0.00032775 85 -0.00057213 0.00043680 0.00001120 86 -0.00031567 -0.00031014 0.00003998 Difference Gradient: (RMS * DE: 0.006378) 1 -0.00061154 0.00090106 0.00063827 2 -0.00114784 0.00252033 0.00101545 3 -0.00069159 0.00022657 0.00065999 4 0.00008748 0.00004200 -0.00026901 5 0.00006693 0.00000021 -0.00005995 6 -0.00003068 0.00006643 -0.00006596 7 0.00099690 -0.00034977 0.00156553 8 -0.00010178 -0.00014054 0.00035664 9 -0.00014018 -0.00023889 -0.00028845 10 -0.00000594 -0.00003133 -0.00001597 11 0.00055775 0.00002272 -0.00069724 12 0.00003603 -0.00007738 0.00005538 13 0.00212379 -0.00051899 0.00249811 14 -0.00006257 0.00008206 0.00004310 15 -0.00023054 -0.00042178 0.00005518 16 0.00138857 -0.00158863 -0.00660267 17 0.00641392 0.00647389 0.00204430 18 -0.00140263 0.00367982 0.00305421 19 -0.00027865 -0.00000488 0.00128572 20 -0.03967979 -0.03179251 0.02096764 21 0.00048406 -0.00045640 -0.00035124 22 -0.00014002 0.00031572 0.00015373 23 0.00002480 -0.00006373 -0.00000296 24 0.00005802 -0.00004498 -0.00003563 25 0.00000729 -0.00003881 -0.00005412 26 0.00034398 -0.00064174 -0.00105323 27 -0.00001693 0.00000927 0.00007883 28 0.00000412 0.00000475 0.00023261 29 0.00003064 0.00005846 -0.00004025 30 -0.00000888 -0.00000610 0.00000631 31 0.00002279 -0.00002365 0.00000514 32 0.00009127 -0.00014147 0.00014773 33 -0.00001098 0.00002725 -0.00003319 34 -0.00000965 0.00004426 -0.00008577 35 -0.00006547 0.00033704 0.00009481 36 0.00011087 -0.00033522 0.00048326 37 -0.00026844 0.00001639 -0.00003052 38 -0.00011594 0.00000688 -0.00014328 39 0.00080096 0.00006683 0.00013152 40 -0.00009914 -0.00014648 -0.00001098 41 -0.00002349 0.00003030 -0.00001051 42 0.00011977 -0.00001606 0.00010883 43 -0.00002400 -0.00004133 0.00002886 44 0.00000737 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71 0.01690369 -0.02046261 -0.00089755 72 -0.01109981 0.00788864 0.00520630 73 0.00172682 0.00240775 0.00223289 74 -0.00177349 0.00050701 -0.00267756 75 -0.00002933 -0.00296473 0.00257067 76 -0.00115597 0.00076363 0.00001613 77 0.00056178 -0.00217222 -0.00125699 78 -0.00105547 0.00038243 0.00043110 79 0.00010130 0.00086370 -0.00109240 80 -0.00004268 -0.00030658 -0.00014532 81 -0.00005938 -0.00023071 0.00022023 82 -0.00034934 -0.00028373 -0.00036678 83 -0.00030770 -0.00018928 0.00020127 84 -0.00021210 -0.00008723 0.00011827 85 -0.00023879 -0.00019804 0.00024180 86 0.01475190 0.02394019 0.02093419 Parallel Gradient: (RMS: 0.000395) 1 -0.00016862 0.00003300 -0.00021984 2 -0.00003433 0.00004332 -0.00002996 3 0.00027067 -0.00026967 -0.00004188 4 -0.00028364 -0.00003858 -0.00043061 5 0.00024786 -0.00000147 -0.00010026 6 0.00015114 0.00021999 0.00014216 7 -0.00017012 -0.00031208 -0.00035053 8 -0.00022523 -0.00017715 -0.00004682 9 -0.00070461 0.00019320 -0.00014678 10 -0.00027860 -0.00049101 0.00006028 11 0.00039679 0.00008018 -0.00080598 12 0.00007545 0.00008590 0.00002825 13 -0.00040093 -0.00010152 -0.00056051 14 0.00021876 -0.00008509 0.00001026 15 0.00023331 -0.00012742 -0.00013571 16 0.00026189 -0.00013629 0.00025090 17 -0.00012521 -0.00001109 0.00067209 18 -0.00027552 -0.00038434 -0.00004934 19 0.00014884 0.00011210 -0.00033402 20 0.00069317 -0.00037309 0.00073852 21 -0.00000333 0.00005650 0.00003839 22 -0.00006852 -0.00009240 -0.00012599 23 0.00021376 0.00003818 -0.00014012 24 -0.00049953 0.00001920 0.00000433 25 0.00030610 0.00012563 0.00027583 26 -0.00044909 -0.00018835 0.00043976 27 0.00055998 0.00025403 0.00002178 28 -0.00017891 -0.00003373 -0.00025684 29 0.00030286 0.00014142 0.00026180 30 0.00017658 0.00008639 0.00023049 31 -0.00006166 -0.00010469 -0.00007929 32 -0.00006939 0.00018195 -0.00010647 33 -0.00012332 -0.00023730 0.00059755 34 0.00038066 -0.00032288 -0.00029496 35 0.00037110 -0.00009829 -0.00013622 36 -0.00096411 0.00038355 -0.00099701 37 0.00082911 0.00049879 0.00008144 38 0.00047532 -0.00059373 0.00091643 39 0.00036371 -0.00007800 0.00038956 40 -0.00042979 -0.00049895 0.00029912 41 -0.00042613 -0.00035942 0.00008055 42 -0.00006311 0.00077357 -0.00054178 43 0.00011725 0.00020188 -0.00027732 44 -0.00007843 0.00011260 -0.00010492 45 -0.00006889 -0.00014023 0.00005776 46 0.00031560 0.00032326 -0.00000669 47 -0.00033789 0.00024707 0.00046843 48 0.00016391 0.00026402 0.00021805 49 0.00032698 -0.00024096 -0.00053545 50 0.00015079 0.00001223 -0.00032812 51 -0.00017027 0.00004615 -0.00017602 52 -0.00033492 -0.00002411 0.00004480 53 -0.00036116 0.00039243 -0.00012590 54 -0.00023497 -0.00001993 0.00045942 55 0.00034041 -0.00005530 0.00016822 56 -0.00007833 -0.00016841 -0.00010943 57 0.00017134 0.00011074 -0.00015573 58 -0.00034730 0.00023105 0.00027679 59 -0.00014739 -0.00012534 0.00052252 60 0.00022010 0.00013140 -0.00035483 61 0.00035896 -0.00006867 0.00005302 62 -0.00008383 0.00007572 -0.00033793 63 0.00043519 0.00001986 0.00000784 64 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2.6150070 -0.3822078 6 -1.9587750 3.1866791 -1.6215764 1 -1.9246231 2.7890457 -2.6233720 6 -2.6450898 -0.0134388 -2.3338716 1 -3.5877484 0.2563660 -2.7831785 6 -2.3191637 0.3350046 2.4708562 1 -3.3132371 0.0660556 2.7910201 7 -1.2300788 0.2156207 3.2718476 7 -1.7184645 4.4895764 -1.3522120 7 -1.7022600 -0.7435349 -2.9832023 7 -2.0548195 3.5930770 0.5642515 7 -1.7725328 4.7241712 -0.0225166 7 -0.6095929 -0.9123945 -2.2198500 7 -0.8378431 -0.3091906 -1.0837931 7 -0.4779054 0.9674227 1.4414783 7 -0.1147713 0.5894675 2.6443292 29 0.8528295 1.2769391 -0.0605629 8 -3.9424810 0.9638692 0.1229598 6 -4.6956849 1.9714486 0.8049220 1 -4.7828686 2.8857872 0.2054190 1 -5.6906291 1.5423587 0.9515718 1 -4.2634316 2.2285612 1.7785187 6 -1.6178690 -1.0247963 -4.4227533 1 -0.8534331 -1.7967008 -4.5354760 1 -2.5792245 -1.4239534 -4.7530226 6 -1.3817437 5.5703655 -2.2789825 1 -2.1787588 5.6437263 -3.0237730 1 -1.3987763 6.4827832 -1.6751706 6 -1.1677636 -0.3372631 4.6330472 1 -0.1816519 -0.0658972 5.0176034 1 -1.9268163 0.1720159 5.2304474 6 -1.2548691 0.2528116 -5.1590454 6 -0.0534737 0.9140523 -4.8572581 6 -2.1422615 0.8211532 -6.0781202 6 0.2444416 2.1357971 -5.4612613 1 0.6402214 0.4843208 -4.1392913 6 -1.8364854 2.0400670 -6.6937500 1 -3.0774422 0.3156050 -6.3070215 6 -0.6474472 2.7024790 -6.3799887 1 1.1642637 2.6531170 -5.2050699 1 -2.5330101 2.4738611 -7.4061278 1 -0.4152813 3.6574938 -6.8434864 6 -1.3808072 -1.8357560 4.6247795 6 -2.4853426 -2.3991903 5.2712084 6 -0.4776534 -2.6675493 3.9480418 6 -2.6868866 -3.7825284 5.2459249 1 -3.1892701 -1.7552020 5.7929970 6 -0.6812984 -4.0470062 3.9180565 1 0.3784435 -2.2299610 3.4396212 6 -1.7876136 -4.6072490 4.5668464 1 -3.5471665 -4.2117508 5.7526059 1 0.0236275 -4.6852916 3.3920583 1 -1.9462157 -5.6821024 4.5425141 6 -0.0348771 5.3772217 -2.9461945 6 0.1420105 5.7860757 -4.2731572 6 1.0457770 4.8292866 -2.2450516 6 1.3890770 5.6602881 -4.8900260 1 -0.6975135 6.2010941 -4.8257860 6 2.2887681 4.6938331 -2.8642137 1 0.9237936 4.4968568 -1.2182968 6 2.4646250 5.1112561 -4.1866302 1 1.5154148 5.9779207 -5.9217164 1 3.1143530 4.2571309 -2.3128292 1 3.4324509 5.0007369 -4.6666056 7 1.7905439 1.2824542 -1.6096431 16 3.2325183 0.6080955 -1.8143828 8 3.7522320 -0.1654476 -0.6692521 8 2.9152808 -0.0995242 -3.0920446 6 4.4944344 1.8132990 -2.2269017 6 5.2772340 2.3840498 -1.2192671 6 4.6520759 2.2024536 -3.5584078 6 6.2091099 3.3647555 -1.5544399 1 5.1588024 2.0626734 -0.1914480 6 5.5958983 3.1784844 -3.8773505 1 4.0528281 1.7368528 -4.3322854 6 6.3769600 3.7864834 -2.8837536 1 6.8230147 3.8070051 -0.7731498 1 5.7255859 3.4696314 -4.9164310 6 7.3589997 4.8806833 -3.2244375 1 8.3057260 4.7514673 -2.6872235 1 7.5756043 4.9110404 -4.2978185 1 6.9568451 5.8623114 -2.9395276 17 2.2942497 2.8397786 0.6535104 Energy of First State: -3219.9936377900 Energy of Second State: -3219.9936453500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000988 (0.000700) NO RMS Gradient El.: 0.000309 (0.000500) YES Max Change of X: 0.006162 (0.004000) NO RMS Change of X: 0.001697 (0.002500) YES Difference in E: 0.000008 (0.000050) YES Overall Effective Gradient: 1 -0.00006952 -0.00004645 -0.00011764 2 0.00009313 -0.00028050 -0.00022956 3 -0.00021901 -0.00018823 -0.00040880 4 -0.00016328 -0.00005003 0.00013681 5 0.00010475 0.00016578 -0.00018439 6 0.00012979 0.00012728 0.00001130 7 -0.00069843 0.00021013 0.00011588 8 -0.00002686 -0.00023364 -0.00013157 9 0.00037921 -0.00004457 0.00044566 10 -0.00031986 -0.00047740 -0.00009535 11 0.00007235 0.00028723 -0.00084634 12 0.00026505 0.00014488 0.00000269 13 -0.00012873 -0.00027712 -0.00039322 14 0.00001054 -0.00003066 -0.00043610 15 0.00027431 -0.00038371 0.00020271 16 0.00015119 -0.00039367 -0.00036037 17 -0.00015514 0.00030935 0.00068476 18 0.00021484 -0.00045505 0.00059534 19 -0.00040443 -0.00004471 -0.00093655 20 0.00044697 -0.00042007 0.00074464 21 -0.00024638 0.00023395 0.00017220 22 0.00048551 -0.00018571 0.00029507 23 0.00011425 0.00027220 -0.00025861 24 -0.00061653 -0.00011463 -0.00007807 25 0.00018496 0.00004430 -0.00004251 26 0.00043196 -0.00063748 0.00049744 27 0.00010867 0.00058268 0.00006062 28 -0.00010576 0.00010702 -0.00010162 29 -0.00003088 0.00001552 -0.00005129 30 0.00021714 0.00001917 0.00015437 31 0.00005085 0.00015116 0.00018546 32 -0.00050385 0.00000880 -0.00006167 33 0.00026223 -0.00012528 0.00051249 34 0.00020785 -0.00013789 -0.00031217 35 -0.00000639 -0.00015190 -0.00013284 36 -0.00018098 -0.00035702 -0.00000142 37 -0.00006517 -0.00059241 0.00023186 38 0.00070279 0.00026443 0.00031086 39 -0.00003211 0.00008959 0.00003752 40 -0.00068976 0.00030510 -0.00057884 41 -0.00004004 -0.00001627 0.00010343 42 0.00015572 0.00059576 -0.00015332 43 -0.00012912 0.00000843 -0.00020978 44 0.00017539 -0.00006669 0.00023186 45 -0.00001582 0.00008844 -0.00005399 46 0.00000741 0.00026276 -0.00011744 47 0.00027594 0.00007048 0.00009509 48 -0.00001035 0.00020959 0.00036729 49 -0.00006900 -0.00000021 -0.00004068 50 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-0.00074639 77 0.00036569 -0.00008993 0.00007528 78 0.00049567 -0.00038112 0.00074565 79 0.00029981 0.00051570 0.00032420 80 0.00087272 -0.00022807 -0.00008832 81 -0.00017172 -0.00076853 0.00022659 82 -0.00003713 0.00023284 0.00033139 83 0.00016340 0.00004170 -0.00032272 84 0.00040810 0.00049036 -0.00052132 85 -0.00039826 0.00013457 -0.00006645 86 -0.00025064 -0.00023788 0.00014253 Difference Gradient: (RMS * DE: 0.006382) 1 -0.00061062 0.00090103 0.00064003 2 -0.00114806 0.00252349 0.00102098 3 -0.00068893 0.00022483 0.00066155 4 0.00008897 0.00004607 -0.00027231 5 0.00006600 0.00000005 -0.00005921 6 -0.00003089 0.00006624 -0.00006624 7 0.00100127 -0.00034933 0.00156566 8 -0.00010224 -0.00014085 0.00035750 9 -0.00014157 -0.00023988 -0.00028674 10 -0.00000581 -0.00003123 -0.00001573 11 0.00055358 0.00002136 -0.00069533 12 0.00003635 -0.00007693 0.00005508 13 0.00212922 -0.00051300 0.00249564 14 -0.00006271 0.00008252 0.00004301 15 -0.00023086 -0.00042188 0.00005559 16 0.00137808 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-0.03590086 70 -0.00058365 -0.00191946 0.00411352 71 0.01693048 -0.02054399 -0.00091008 72 -0.01113796 0.00787307 0.00521910 73 0.00174333 0.00242981 0.00224497 74 -0.00176820 0.00052347 -0.00269646 75 -0.00003989 -0.00297626 0.00258612 76 -0.00115994 0.00076721 0.00001611 77 0.00055148 -0.00218570 -0.00126680 78 -0.00105895 0.00038595 0.00043030 79 0.00010656 0.00087069 -0.00109462 80 -0.00004172 -0.00030863 -0.00014558 81 -0.00005929 -0.00023227 0.00022157 82 -0.00035181 -0.00028756 -0.00036990 83 -0.00030928 -0.00019017 0.00020254 84 -0.00021343 -0.00008722 0.00011917 85 -0.00024028 -0.00019898 0.00024300 86 0.01475092 0.02389915 0.02090824 Parallel Gradient: (RMS: 0.000309) 1 -0.00006888 -0.00004740 -0.00011832 2 0.00009435 -0.00028317 -0.00023064 3 -0.00021828 -0.00018846 -0.00040950 4 -0.00016338 -0.00005008 0.00013710 5 0.00010468 0.00016578 -0.00018432 6 0.00012982 0.00012721 0.00001137 7 -0.00069949 0.00021050 0.00011422 8 -0.00002675 -0.00023349 -0.00013195 9 0.00037936 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0.00014791 63 0.00032006 0.00001905 0.00010031 64 -0.00024351 -0.00016908 0.00011943 65 0.00000550 -0.00019366 0.00012663 66 -0.00027773 -0.00008545 -0.00008311 67 -0.00046831 0.00012955 -0.00010310 68 -0.00049411 0.00033698 -0.00059826 69 -0.00077959 -0.00021964 0.00076112 70 0.00057499 0.00099041 0.00015078 71 0.00034732 0.00037049 -0.00007300 72 -0.00057047 -0.00026019 -0.00000217 73 -0.00009343 0.00010220 -0.00010012 74 -0.00042992 0.00020983 -0.00047471 75 -0.00021613 -0.00051758 0.00027035 76 0.00011116 0.00026890 -0.00074641 77 0.00036511 -0.00008761 0.00007662 78 0.00049679 -0.00038152 0.00074520 79 0.00029970 0.00051478 0.00032536 80 0.00087276 -0.00022775 -0.00008817 81 -0.00017166 -0.00076828 0.00022635 82 -0.00003676 0.00023314 0.00033179 83 0.00016373 0.00004190 -0.00032293 84 0.00040833 0.00049045 -0.00052144 85 -0.00039801 0.00013478 -0.00006670 86 -0.00026625 -0.00026317 0.00012040 Geometry at Step 35 6 -2.5373886 1.1857896 -0.0047832 6 -2.0738789 0.2619476 -1.1096533 6 -1.8253361 0.8325254 1.2886303 6 -2.1817887 2.6149654 -0.3824983 6 -1.9609952 3.1858919 -1.6224838 1 -1.9286687 2.7875378 -2.6242201 6 -2.6470000 -0.0138635 -2.3328650 1 -3.5902244 0.2558561 -2.7821948 6 -2.3173063 0.3342404 2.4703865 1 -3.3107629 0.0652114 2.7902929 7 -1.2279834 0.2153857 3.2716266 7 -1.7197952 4.4888386 -1.3541648 7 -1.7048439 -0.7436205 -2.9828423 7 -2.0541838 3.5934032 0.5634469 7 -1.7722077 4.7244291 -0.0244298 7 -0.6113070 -0.9114266 -2.2214343 7 -0.8381760 -0.3080178 -1.0860123 7 -0.4771129 0.9681911 1.4401801 7 -0.1130142 0.5893824 2.6434449 29 0.8519172 1.2786920 -0.0630972 8 -3.9423334 0.9647170 0.1241508 6 -4.6947184 1.9724312 0.8078105 1 -4.7824509 2.8872339 0.2097152 1 -5.6886518 1.5431323 0.9550138 1 -4.2609252 2.2281346 1.7810511 6 -1.6211232 -1.0241393 -4.4229209 1 -0.8588393 -1.7983796 -4.5361582 1 -2.5834423 -1.4215273 -4.7521152 6 -1.3837827 5.5689024 -2.2822677 1 -2.1804025 5.6399087 -3.0281148 1 -1.4017832 6.4821766 -1.6795358 6 -1.1648275 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2.2886028 4.6948946 -2.8638507 1 0.9207947 4.4970062 -1.2194001 6 2.4655159 5.1125618 -4.1860896 1 1.5169357 5.9777971 -5.9222589 1 3.1149093 4.2595905 -2.3124181 1 3.4341322 5.0024688 -4.6647607 7 1.7906964 1.2820577 -1.6111984 16 3.2320845 0.6076786 -1.8153396 8 3.7506376 -0.1655760 -0.6692122 8 2.9144235 -0.0995154 -3.0932293 6 4.4943784 1.8128786 -2.2268406 6 5.2756581 2.3842771 -1.2187152 6 4.6517459 2.2028145 -3.5579773 6 6.2085736 3.3644230 -1.5530854 1 5.1568146 2.0619120 -0.1911371 6 5.5959587 3.1782577 -3.8765458 1 4.0531026 1.7381677 -4.3332240 6 6.3762324 3.7855467 -2.8824492 1 6.8200119 3.8086385 -0.7712964 1 5.7271449 3.4711902 -4.9152182 6 7.3588933 4.8794105 -3.2220004 1 8.3044750 4.7496824 -2.6835571 1 7.5758375 4.9088550 -4.2947104 1 6.9574269 5.8612453 -2.9372123 17 2.2936887 2.8407654 0.6538609 Energy of First State: -3219.9936505700 Energy of Second State: -3219.9936450100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001061 (0.000700) NO RMS Gradient El.: 0.000313 (0.000500) YES Max Change of X: 0.005206 (0.004000) NO RMS Change of X: 0.001467 (0.002500) YES Difference in E: 0.000006 (0.000050) YES Overall Effective Gradient: 1 -0.00001885 -0.00021191 -0.00046172 2 -0.00012416 -0.00010965 0.00012200 3 -0.00004709 -0.00041478 0.00064679 4 0.00011018 0.00000963 -0.00004189 5 -0.00015579 0.00008049 0.00001853 6 0.00009092 0.00003241 -0.00017713 7 0.00054257 -0.00020596 0.00044758 8 -0.00054015 -0.00004267 -0.00050693 9 -0.00021723 -0.00012430 -0.00035228 10 0.00046174 -0.00024242 -0.00039596 11 0.00023009 0.00000884 0.00078520 12 0.00038977 -0.00007742 -0.00006428 13 -0.00014227 0.00002329 0.00098392 14 -0.00034897 -0.00049643 -0.00004449 15 0.00044303 0.00016513 0.00023001 16 -0.00043151 -0.00004733 -0.00003014 17 -0.00025646 -0.00013611 -0.00106068 18 -0.00025166 0.00008751 -0.00100821 19 -0.00015317 -0.00063092 0.00007072 20 0.00013516 -0.00035091 0.00037353 21 -0.00003952 -0.00002431 0.00009558 22 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-0.00030052 0.00042639 76 0.00014945 0.00010822 -0.00065432 77 0.00022613 -0.00048284 0.00039158 78 0.00047300 -0.00032747 0.00030811 79 -0.00045939 -0.00011225 -0.00025137 80 0.00054470 -0.00014986 -0.00021435 81 0.00011356 -0.00041417 -0.00002018 82 0.00034646 0.00033059 -0.00003310 83 -0.00026045 0.00011482 -0.00035925 84 0.00007002 0.00025599 0.00016774 85 -0.00023902 0.00004053 -0.00000129 86 -0.00013019 -0.00008842 0.00028634 Difference Gradient: (RMS * DE: 0.006383) 1 -0.00060987 0.00090025 0.00064155 2 -0.00114359 0.00251915 0.00103060 3 -0.00068744 0.00022170 0.00066628 4 0.00008973 0.00005083 -0.00027639 5 0.00006517 -0.00000028 -0.00005847 6 -0.00003143 0.00006575 -0.00006660 7 0.00100243 -0.00035044 0.00155924 8 -0.00010132 -0.00013981 0.00035841 9 -0.00014515 -0.00023930 -0.00028737 10 -0.00000571 -0.00003151 -0.00001532 11 0.00055200 0.00001957 -0.00068993 12 0.00003683 -0.00007579 0.00005474 13 0.00213140 -0.00050603 0.00250007 14 -0.00006295 0.00008250 0.00004301 15 -0.00023120 -0.00042181 0.00005583 16 0.00135769 -0.00160240 -0.00658333 17 0.00643945 0.00646194 0.00199289 18 -0.00140021 0.00367318 0.00307535 19 -0.00028464 -0.00000083 0.00127965 20 -0.03973336 -0.03172022 0.02088775 21 0.00048043 -0.00045583 -0.00035304 22 -0.00013870 0.00031469 0.00015419 23 0.00002469 -0.00006354 -0.00000326 24 0.00005775 -0.00004495 -0.00003577 25 0.00000704 -0.00003855 -0.00005417 26 0.00034408 -0.00064332 -0.00105352 27 -0.00001704 0.00000869 0.00007963 28 0.00000479 0.00000427 0.00023214 29 0.00002992 0.00005734 -0.00004042 30 -0.00000878 -0.00000586 0.00000625 31 0.00002270 -0.00002346 0.00000519 32 0.00009029 -0.00014057 0.00014462 33 -0.00001102 0.00002715 -0.00003269 34 -0.00000969 0.00004398 -0.00008526 35 -0.00006479 0.00033899 0.00009347 36 0.00010332 -0.00033535 0.00048640 37 -0.00026836 0.00001585 -0.00003158 38 -0.00011474 0.00000664 -0.00014274 39 0.00080575 0.00006896 0.00011959 40 -0.00009945 -0.00014741 -0.00001140 41 -0.00002318 0.00003117 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Value, then Threshold, then Status): Max Gradient El.: 0.001399 (0.000700) NO RMS Gradient El.: 0.000316 (0.000500) YES Max Change of X: 0.005213 (0.004000) NO RMS Change of X: 0.001498 (0.002500) YES Difference in E: 0.000011 (0.000050) YES Overall Effective Gradient: 1 -0.00003011 -0.00007053 0.00052137 2 -0.00015683 -0.00026603 -0.00022499 3 -0.00049374 0.00000974 -0.00061931 4 0.00008804 -0.00031766 -0.00017271 5 -0.00016644 -0.00010435 -0.00055513 6 0.00001542 0.00007171 0.00002523 7 -0.00031873 0.00010163 0.00035049 8 0.00004824 -0.00017289 -0.00033049 9 0.00090024 -0.00030820 0.00037578 10 0.00019457 -0.00025470 -0.00042642 11 -0.00069904 0.00020353 -0.00003834 12 0.00038704 -0.00000614 0.00040621 13 -0.00019522 -0.00033284 -0.00001762 14 -0.00026167 0.00007306 0.00028868 15 0.00026554 -0.00031170 0.00016321 16 -0.00030073 -0.00001668 0.00016701 17 0.00019722 -0.00000925 -0.00065719 18 -0.00020720 -0.00030187 -0.00011850 19 0.00027001 -0.00058609 0.00013684 20 0.00008009 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0.00121839 -0.00065627 74 -0.00014941 0.00049967 0.00037720 75 0.00033101 -0.00080954 -0.00050325 76 0.00001958 -0.00017168 -0.00026444 77 -0.00027232 -0.00069398 0.00040698 78 0.00040440 -0.00023259 0.00001841 79 0.00003635 -0.00010097 -0.00007339 80 0.00064648 0.00013528 0.00018596 81 0.00031075 -0.00019792 -0.00009172 82 -0.00036450 0.00011054 -0.00043972 83 -0.00007590 0.00008968 -0.00007819 84 -0.00013330 0.00008839 0.00051442 85 -0.00007968 -0.00004692 0.00004714 86 -0.00006130 0.00002243 0.00038584 Difference Gradient: (RMS * DE: 0.006384) 1 -0.00060527 0.00089832 0.00064453 2 -0.00113907 0.00251537 0.00103730 3 -0.00068388 0.00021369 0.00067475 4 0.00009017 0.00005448 -0.00027948 5 0.00006435 -0.00000091 -0.00005725 6 -0.00003203 0.00006514 -0.00006663 7 0.00100549 -0.00035092 0.00155449 8 -0.00010122 -0.00013931 0.00035837 9 -0.00015045 -0.00024038 -0.00028557 10 -0.00000562 -0.00003132 -0.00001407 11 0.00054369 0.00001531 -0.00067925 12 0.00003786 -0.00007401 0.00005379 13 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of First State: -3219.9936745400 Energy of Second State: -3219.9936671300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001153 (0.000700) NO RMS Gradient El.: 0.000281 (0.000500) YES Max Change of X: 0.005800 (0.004000) NO RMS Change of X: 0.001687 (0.002500) YES Difference in E: 0.000007 (0.000050) YES Overall Effective Gradient: 1 -0.00024286 0.00003179 0.00067746 2 -0.00035162 -0.00023015 -0.00060294 3 -0.00027837 -0.00002704 -0.00036390 4 0.00001719 -0.00005811 -0.00018703 5 -0.00009548 0.00011135 0.00040388 6 -0.00003710 -0.00006920 -0.00037711 7 -0.00006866 -0.00026924 -0.00002031 8 0.00017858 -0.00014567 -0.00024924 9 0.00050701 -0.00005886 -0.00029986 10 0.00002791 -0.00028517 -0.00034862 11 -0.00004889 -0.00017086 0.00061235 12 0.00023385 -0.00014341 0.00020917 13 -0.00071270 -0.00000404 -0.00007676 14 -0.00007687 0.00006259 -0.00000662 15 0.00003446 -0.00056336 0.00021093 16 -0.00011259 -0.00012529 -0.00022550 17 0.00046495 0.00019569 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64 -0.00004362 -0.00002474 -0.00016333 65 0.00000261 0.00000509 0.00000698 66 -0.00011524 0.00020059 0.00025664 67 0.00000276 0.00004493 -0.00006958 68 -0.00722533 0.04473039 -0.01982452 69 0.02162618 -0.02969450 -0.03607305 70 -0.00067795 -0.00193736 0.00411124 71 0.01705259 -0.02059113 -0.00095126 72 -0.01124496 0.00782605 0.00523152 73 0.00176733 0.00246579 0.00228270 74 -0.00176731 0.00055874 -0.00272881 75 -0.00005789 -0.00298323 0.00261292 76 -0.00116528 0.00076704 0.00001225 77 0.00053598 -0.00220138 -0.00129016 78 -0.00104976 0.00039006 0.00043231 79 0.00011301 0.00088004 -0.00109509 80 -0.00004106 -0.00031100 -0.00014467 81 -0.00006014 -0.00023440 0.00022266 82 -0.00035144 -0.00030395 -0.00037812 83 -0.00031222 -0.00018987 0.00020412 84 -0.00021479 -0.00008607 0.00012032 85 -0.00024364 -0.00020265 0.00024592 86 0.01475092 0.02383616 0.02083498 Parallel Gradient: (RMS: 0.000281) 1 -0.00024348 0.00003272 0.00067813 2 -0.00035280 -0.00022754 -0.00060186 3 -0.00027907 -0.00002683 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-2.9316430 17 2.2933768 2.8433583 0.6539136 Energy of First State: -3219.9936880400 Energy of Second State: -3219.9936901100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001288 (0.000700) NO RMS Gradient El.: 0.000314 (0.000500) YES Max Change of X: 0.003778 (0.004000) YES RMS Change of X: 0.001148 (0.002500) YES Difference in E: 0.000002 (0.000050) YES Overall Effective Gradient: 1 -0.00030517 -0.00009762 -0.00039531 2 0.00009018 0.00028993 0.00056912 3 0.00031948 -0.00018377 0.00023126 4 -0.00027871 -0.00018590 0.00063198 5 0.00010439 -0.00018507 -0.00027214 6 -0.00012336 0.00009512 0.00004291 7 -0.00056227 -0.00040415 -0.00075139 8 0.00024154 -0.00008134 -0.00008991 9 -0.00034712 -0.00010156 -0.00017129 10 0.00008998 -0.00022386 -0.00035246 11 0.00016616 -0.00027936 -0.00007216 12 -0.00000946 0.00004324 0.00000386 13 0.00045627 -0.00024852 0.00015932 14 0.00008318 -0.00047587 -0.00014165 15 -0.00004916 0.00004464 0.00020789 16 -0.00039912 0.00028961 -0.00015936 17 0.00012636 0.00006715 -0.00004743 18 0.00048548 -0.00045211 -0.00028570 19 0.00020882 -0.00027242 0.00024599 20 -0.00060603 -0.00017156 -0.00022411 21 -0.00004861 0.00021355 -0.00000479 22 0.00050371 -0.00044184 -0.00017395 23 -0.00021679 0.00054486 0.00008729 24 0.00003743 0.00016779 -0.00004600 25 -0.00001033 0.00003619 0.00000760 26 0.00007918 -0.00009927 -0.00019572 27 -0.00010408 0.00006544 0.00037339 28 0.00025513 -0.00002130 0.00028885 29 -0.00001998 -0.00015998 0.00026785 30 -0.00005928 -0.00005882 0.00021782 31 0.00002512 0.00005194 0.00023038 32 -0.00018194 -0.00002281 -0.00006970 33 -0.00006832 0.00005444 -0.00034966 34 -0.00028840 0.00038638 -0.00005699 35 -0.00026327 0.00013815 0.00003483 36 0.00019262 0.00050208 -0.00018777 37 0.00030645 0.00050332 -0.00014102 38 -0.00018428 -0.00018156 -0.00004291 39 -0.00009889 -0.00004859 0.00002621 40 -0.00000938 -0.00033938 0.00014513 41 -0.00012012 0.00009102 -0.00007418 42 0.00013142 -0.00014991 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0.2222497 1 -5.6840422 1.5444620 0.9676831 1 -4.2539450 2.2265064 1.7896154 6 -1.6339076 -1.0226401 -4.4232368 1 -0.8782532 -1.8033978 -4.5389993 1 -2.6000905 -1.4139243 -4.7488247 6 -1.3894807 5.5625815 -2.2940063 1 -2.1851810 5.6279241 -3.0410253 1 -1.4126193 6.4786151 -1.6962994 6 -1.1545494 -0.3374414 4.6287859 1 -0.1663044 -0.0659964 5.0059596 1 -1.9099319 0.1742346 5.2292709 6 -1.2623568 0.2532961 -5.1583529 6 -0.0628248 0.9121750 -4.8459870 6 -2.1399840 0.8233104 -6.0852775 6 0.2427196 2.1332711 -5.4462560 1 0.6243367 0.4810263 -4.1223950 6 -1.8260669 2.0407991 -6.6983804 1 -3.0742862 0.3203837 -6.3236361 6 -0.6392263 2.7009118 -6.3737268 1 1.1599868 2.6494971 -5.1793027 1 -2.5158344 2.4757892 -7.4168569 1 -0.4024377 3.6561108 -6.8333662 6 -1.3698301 -1.8357205 4.6226061 6 -2.4757420 -2.3956187 5.2701507 6 -0.4704217 -2.6700210 3.9432522 6 -2.6797225 -3.7784961 5.2475502 1 -3.1777958 -1.7496075 5.7916637 6 -0.6767183 -4.0489781 3.9165198 1 0.3854324 -2.2351471 3.4318321 6 -1.7817100 -4.6061274 4.5707867 1 -3.5422022 -4.2052575 5.7527632 1 0.0230910 -4.6899640 3.3868660 1 -1.9433680 -5.6803676 4.5475142 6 -0.0390288 5.3720760 -2.9562409 6 0.1419081 5.7806531 -4.2829804 6 1.0411229 4.8291421 -2.2500705 6 1.3931443 5.6597726 -4.8936161 1 -0.6969664 6.1923868 -4.8395909 6 2.2885616 4.6996532 -2.8627859 1 0.9124135 4.4961381 -1.2242547 6 2.4689507 5.1171823 -4.1846029 1 1.5223370 5.9782436 -5.9247275 1 3.1150209 4.2679752 -2.3079204 1 3.4405261 5.0096370 -4.6584442 7 1.7913012 1.2818217 -1.6145856 16 3.2312096 0.6062534 -1.8192696 8 3.7464553 -0.1718796 -0.6741314 8 2.9126698 -0.1009578 -3.0964272 6 4.4938892 1.8113787 -2.2282164 6 5.2713206 2.3805207 -1.2154969 6 4.6516624 2.2029752 -3.5598466 6 6.1994464 3.3655788 -1.5471098 1 5.1498253 2.0566791 -0.1877307 6 5.5953015 3.1804312 -3.8743984 1 4.0504604 1.7431686 -4.3363782 6 6.3726524 3.7846347 -2.8763000 1 6.8056485 3.8135542 -0.7635959 1 5.7302877 3.4767243 -4.9118724 6 7.3591790 4.8745476 -3.2134282 1 8.3019552 4.7417823 -2.6704411 1 7.5776742 4.9003264 -4.2858833 1 6.9607583 5.8581656 -2.9305125 17 2.2934278 2.8436137 0.6534430 Energy of First State: -3219.9936980800 Energy of Second State: -3219.9937063300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001477 (0.000700) NO RMS Gradient El.: 0.000326 (0.000500) YES Max Change of X: 0.002126 (0.004000) YES RMS Change of X: 0.000666 (0.002500) YES Difference in E: 0.000008 (0.000050) YES Overall Effective Gradient: 1 0.00012265 -0.00021123 -0.00021134 2 -0.00004080 -0.00000390 -0.00027050 3 0.00058691 -0.00008880 -0.00027741 4 -0.00021093 0.00010749 -0.00043171 5 0.00012354 -0.00000206 0.00074890 6 -0.00014958 0.00003650 -0.00008758 7 0.00019707 -0.00017722 0.00045707 8 -0.00019435 0.00001727 -0.00028369 9 -0.00012407 -0.00021792 0.00042200 10 -0.00016258 -0.00022682 -0.00025476 11 -0.00015383 -0.00024624 -0.00098767 12 -0.00031719 -0.00049315 -0.00002206 13 0.00052455 -0.00023858 -0.00041252 14 0.00020212 -0.00034287 0.00027001 15 -0.00010940 0.00010362 -0.00000109 16 0.00016949 0.00029396 0.00005135 17 -0.00049474 0.00019031 -0.00000453 18 0.00023094 -0.00047408 0.00000273 19 0.00030543 -0.00022138 0.00025992 20 -0.00056790 0.00000434 -0.00001723 21 0.00021681 -0.00013310 -0.00026552 22 -0.00034302 0.00031221 -0.00019882 23 -0.00004645 0.00010563 0.00029231 24 0.00028134 0.00022218 0.00003202 25 0.00000706 -0.00002129 0.00006357 26 -0.00022110 0.00025539 0.00017081 27 0.00008012 -0.00015262 0.00028569 28 -0.00001468 -0.00023630 0.00006362 29 0.00029147 -0.00003872 0.00029397 30 -0.00006869 -0.00002298 0.00037197 31 -0.00009152 -0.00013212 0.00009322 32 -0.00001476 0.00026737 0.00013667 33 -0.00033377 0.00005709 -0.00033992 34 0.00000301 0.00010998 -0.00015655 35 0.00018579 0.00047595 -0.00015642 36 -0.00097903 0.00003031 -0.00052050 37 0.00067492 0.00024917 0.00039853 38 0.00054680 -0.00016052 0.00053926 39 0.00019475 -0.00005627 0.00019967 40 -0.00022638 -0.00015367 -0.00001323 41 -0.00015118 0.00007691 -0.00012480 42 -0.00002703 0.00014972 -0.00049599 43 -0.00026660 -0.00005971 0.00002836 44 -0.00004288 -0.00002414 0.00012306 45 -0.00027243 -0.00037626 0.00027961 46 0.00030238 0.00015276 0.00003273 47 -0.00042004 0.00007680 0.00005164 48 -0.00003348 -0.00011570 -0.00022615 49 0.00020639 0.00018949 -0.00019388 50 0.00004349 -0.00003984 -0.00020866 51 0.00022595 0.00047020 -0.00009860 52 0.00005828 0.00004790 -0.00010548 53 0.00012124 -0.00014124 0.00057510 54 -0.00022259 0.00005040 -0.00003537 55 -0.00001129 -0.00024544 -0.00013734 56 -0.00025546 0.00020499 -0.00013474 57 0.00007496 0.00012675 0.00003581 58 -0.00040386 0.00017248 0.00004172 59 0.00015154 0.00002024 0.00013914 60 0.00006569 -0.00001638 -0.00021667 61 -0.00006990 0.00014723 -0.00013626 62 0.00006532 0.00009854 -0.00018551 63 -0.00040807 0.00001830 0.00005788 64 0.00036720 -0.00007610 0.00012843 65 -0.00010503 -0.00005099 0.00013397 66 0.00035057 -0.00011555 -0.00012937 67 0.00016823 -0.00023033 0.00006805 68 0.00072716 -0.00041442 -0.00009956 69 -0.00097418 0.00140513 -0.00147707 70 0.00027234 -0.00030350 0.00128996 71 0.00024411 0.00016549 0.00082142 72 0.00019944 0.00101347 0.00064010 73 0.00036156 -0.00013510 -0.00006580 74 0.00007388 -0.00031059 -0.00117334 75 -0.00018029 0.00008833 0.00032658 76 0.00011184 -0.00016914 0.00067413 77 0.00011372 0.00043310 0.00005609 78 -0.00000121 0.00001013 -0.00013885 79 0.00001540 -0.00046141 -0.00026175 80 0.00017172 -0.00004910 -0.00030428 81 0.00031430 -0.00010916 -0.00028288 82 0.00011257 -0.00027292 -0.00042417 83 -0.00031172 0.00003117 0.00023716 84 -0.00048923 -0.00017013 -0.00001240 85 -0.00019949 -0.00005743 0.00019001 86 -0.00015331 0.00000814 0.00049771 Difference Gradient: (RMS * DE: 0.006390) 1 -0.00060246 0.00089534 0.00065012 2 -0.00113819 0.00251834 0.00104375 3 -0.00068199 0.00020631 0.00068812 4 0.00009499 0.00006116 -0.00028775 5 0.00006403 -0.00000201 -0.00005566 6 -0.00003418 0.00006315 -0.00006716 7 0.00101550 -0.00034524 0.00155196 8 -0.00010028 -0.00014080 0.00035987 9 -0.00015589 -0.00024156 -0.00028423 10 -0.00000572 -0.00003142 -0.00001298 11 0.00053482 0.00001634 -0.00066538 12 0.00003956 -0.00007098 0.00005177 13 0.00213842 -0.00049071 0.00247041 14 -0.00006166 0.00008562 0.00004237 15 -0.00023377 -0.00042168 0.00005726 16 0.00132215 -0.00162177 -0.00655363 17 0.00647134 0.00641669 0.00195443 18 -0.00142021 0.00365466 0.00310719 19 -0.00030049 -0.00000224 0.00126338 20 -0.03978898 -0.03149665 0.02085191 21 0.00047302 -0.00045246 -0.00035617 22 -0.00013599 0.00031146 0.00015466 23 0.00002436 -0.00006285 -0.00000380 24 0.00005715 -0.00004466 -0.00003590 25 0.00000682 -0.00003817 -0.00005435 26 0.00033882 -0.00064316 -0.00104672 27 -0.00001753 0.00000900 0.00008086 28 0.00000467 0.00000372 0.00023087 29 0.00002776 0.00005464 -0.00004015 30 -0.00000856 -0.00000542 0.00000608 31 0.00002296 -0.00002298 0.00000492 32 0.00008719 -0.00013940 0.00013610 33 -0.00001089 0.00002683 -0.00003189 34 -0.00000976 0.00004298 -0.00008344 35 -0.00006154 0.00034301 0.00008740 36 0.00009201 -0.00033514 0.00049225 37 -0.00026780 0.00001418 -0.00003280 38 -0.00011478 0.00000485 -0.00014212 39 0.00081250 0.00007147 0.00009455 40 -0.00009850 -0.00014751 -0.00001171 41 -0.00002244 0.00003237 -0.00001107 42 0.00011947 -0.00001625 0.00011014 43 -0.00002450 -0.00004215 0.00003129 44 0.00000726 -0.00002895 0.00000075 45 -0.00000974 -0.00000115 -0.00001598 46 -0.00001824 -0.00002267 -0.00003158 47 -0.00001339 0.00001201 0.00000457 48 -0.00001491 0.00001369 -0.00001992 49 0.00000362 0.00000233 -0.00000489 50 0.00000712 -0.00000273 0.00000182 51 -0.00000924 -0.00001086 -0.00001331 52 0.00003130 0.00000398 0.00002865 53 0.00000011 -0.00000243 -0.00000730 54 0.00000490 0.00000304 0.00000232 55 0.00000650 -0.00000474 0.00000949 56 0.00000321 0.00000127 0.00000396 57 -0.00000237 0.00006952 -0.00041154 58 -0.00020345 -0.00001921 0.00017271 59 -0.00026236 -0.00034916 0.00042311 60 0.00022366 -0.00005168 -0.00003196 61 0.00001367 0.00001751 -0.00002597 62 -0.00002669 -0.00029859 -0.00005025 63 0.00047758 -0.00022061 0.00036142 64 -0.00004378 -0.00002522 -0.00016120 65 0.00000243 0.00000507 0.00000694 66 -0.00011668 0.00019621 0.00025758 67 0.00000271 0.00004537 -0.00006960 68 -0.00699861 0.04478096 -0.01974807 69 0.02154939 -0.02983414 -0.03613421 70 -0.00066837 -0.00191316 0.00413736 71 0.01701425 -0.02060543 -0.00097572 72 -0.01130704 0.00783147 0.00525122 73 0.00177415 0.00249790 0.00231122 74 -0.00177687 0.00058491 -0.00274585 75 -0.00007459 -0.00299747 0.00263833 76 -0.00116570 0.00076076 0.00000622 77 0.00053747 -0.00220887 -0.00130390 78 -0.00104809 0.00039025 0.00043775 79 0.00012763 0.00087531 -0.00111111 80 -0.00004128 -0.00031078 -0.00014569 81 -0.00006072 -0.00023424 0.00022351 82 -0.00035324 -0.00030987 -0.00038350 83 -0.00031437 -0.00018999 0.00020579 84 -0.00021518 -0.00008534 0.00012039 85 -0.00024614 -0.00020389 0.00024773 86 0.01475270 0.02382269 0.02079398 Parallel Gradient: (RMS: 0.000326) 1 0.00012334 -0.00021226 -0.00021209 2 -0.00003949 -0.00000681 -0.00027171 3 0.00058770 -0.00008904 -0.00027820 4 -0.00021104 0.00010742 -0.00043138 5 0.00012346 -0.00000206 0.00074897 6 -0.00014954 0.00003643 -0.00008750 7 0.00019590 -0.00017682 0.00045527 8 -0.00019423 0.00001743 -0.00028410 9 -0.00012389 -0.00021765 0.00042232 10 -0.00016257 -0.00022678 -0.00025474 11 -0.00015445 -0.00024626 -0.00098690 12 -0.00031723 -0.00049306 -0.00002212 13 0.00052208 -0.00023802 -0.00041538 14 0.00020219 -0.00034297 0.00026997 15 -0.00010913 0.00010410 -0.00000116 16 0.00016796 0.00029583 0.00005892 17 -0.00050222 0.00018290 -0.00000679 18 0.00023258 -0.00047830 -0.00000086 19 0.00030578 -0.00022138 0.00025846 20 -0.00052194 0.00004072 -0.00004131 21 0.00021626 -0.00013258 -0.00026511 22 -0.00034286 0.00031185 -0.00019900 23 -0.00004648 0.00010570 0.00029232 24 0.00028128 0.00022223 0.00003206 25 0.00000705 -0.00002125 0.00006364 26 -0.00022150 0.00025613 0.00017202 27 0.00008014 -0.00015263 0.00028560 28 -0.00001468 -0.00023630 0.00006335 29 0.00029144 -0.00003878 0.00029402 30 -0.00006868 -0.00002297 0.00037196 31 -0.00009154 -0.00013210 0.00009322 32 -0.00001486 0.00026753 0.00013652 33 -0.00033375 0.00005706 -0.00033989 34 0.00000303 0.00010993 -0.00015645 35 0.00018586 0.00047555 -0.00015652 36 -0.00097914 0.00003069 -0.00052106 37 0.00067523 0.00024916 0.00039857 38 0.00054694 -0.00016053 0.00053942 39 0.00019381 -0.00005636 0.00019956 40 -0.00022626 -0.00015350 -0.00001322 41 -0.00015115 0.00007687 -0.00012479 42 -0.00002717 0.00014974 -0.00049612 43 -0.00026657 -0.00005966 0.00002833 44 -0.00004289 -0.00002411 0.00012306 45 -0.00027242 -0.00037626 0.00027963 46 0.00030240 0.00015279 0.00003276 47 -0.00042002 0.00007679 0.00005164 48 -0.00003346 -0.00011572 -0.00022612 49 0.00020639 0.00018948 -0.00019387 50 0.00004349 -0.00003984 -0.00020866 51 0.00022596 0.00047021 -0.00009859 52 0.00005824 0.00004789 -0.00010551 53 0.00012124 -0.00014124 0.00057511 54 -0.00022260 0.00005040 -0.00003537 55 -0.00001130 -0.00024544 -0.00013735 56 -0.00025546 0.00020499 -0.00013474 57 0.00007496 0.00012667 0.00003629 58 -0.00040363 0.00017250 0.00004152 59 0.00015185 0.00002064 0.00013865 60 0.00006544 -0.00001632 -0.00021664 61 -0.00006991 0.00014721 -0.00013623 62 0.00006535 0.00009889 -0.00018546 63 -0.00040862 0.00001855 0.00005747 64 0.00036725 -0.00007607 0.00012862 65 -0.00010504 -0.00005100 0.00013396 66 0.00035070 -0.00011577 -0.00012967 67 0.00016822 -0.00023039 0.00006813 68 0.00073525 -0.00046614 -0.00007675 69 -0.00099907 0.00143959 -0.00143533 70 0.00027311 -0.00030129 0.00128518 71 0.00022446 0.00018929 0.00082254 72 0.00021250 0.00100443 0.00063403 73 0.00035951 -0.00013799 -0.00006847 74 0.00007593 -0.00031127 -0.00117016 75 -0.00018021 0.00009180 0.00032354 76 0.00011319 -0.00017002 0.00067412 77 0.00011310 0.00043565 0.00005760 78 0.00000000 0.00000968 -0.00013936 79 0.00001525 -0.00046242 -0.00026047 80 0.00017176 -0.00004874 -0.00030411 81 0.00031437 -0.00010889 -0.00028313 82 0.00011297 -0.00027256 -0.00042372 83 -0.00031136 0.00003139 0.00023692 84 -0.00048898 -0.00017003 -0.00001254 85 -0.00019920 -0.00005720 0.00018972 86 -0.00017035 -0.00001938 0.00047369 Geometry at Step 40 6 -2.5359568 1.1881352 -0.0031880 6 -2.0752206 0.2646728 -1.1093418 6 -1.8210057 0.8347151 1.2876138 6 -2.1822952 2.6164834 -0.3827803 6 -1.9680049 3.1833229 -1.6251943 1 -1.9430535 2.7815696 -2.6254777 6 -2.6520339 -0.0128070 -2.3303864 1 -3.5969808 0.2554625 -2.7755466 6 -2.3112102 0.3331631 2.4688245 1 -3.3045441 0.0638996 2.7906138 7 -1.2202257 0.2134771 3.2675999 7 -1.7268867 4.4871221 -1.3623958 7 -1.7107627 -0.7406411 -2.9835461 7 -2.0502755 3.5978202 0.5599738 7 -1.7730801 4.7269232 -0.0333357 7 -0.6131236 -0.9053687 -2.2257177 7 -0.8382759 -0.3022779 -1.0891055 7 -0.4731264 0.9725551 1.4380998 7 -0.1067752 0.5919857 2.6394234 29 0.8516334 1.2854505 -0.0684177 8 -3.9408076 0.9672791 0.1286359 6 -4.6902021 1.9735820 0.8179861 1 -4.7800632 2.8900975 0.2230258 1 -5.6837819 1.5441219 0.9690292 1 -4.2534959 2.2263484 1.7904747 6 -1.6352169 -1.0225763 -4.4232645 1 -0.8802988 -1.8038792 -4.5398203 1 -2.6019570 -1.4131046 -4.7489659 6 -1.3901052 5.5620237 -2.2955588 1 -2.1855569 5.6268770 -3.0427083 1 -1.4136887 6.4783335 -1.6984249 6 -1.1535061 -0.3376331 4.6283598 1 -0.1650155 -0.0660008 5.0056332 1 -1.9083380 0.1737617 5.2293369 6 -1.2628569 0.2529534 -5.1583058 6 -0.0632728 0.9118967 -4.8449506 6 -2.1400549 0.8233877 -6.0858878 6 0.2424647 2.1330288 -5.4450791 1 0.6233310 0.4807799 -4.1212603 6 -1.8253197 2.0409564 -6.6986343 1 -3.0738306 0.3204661 -6.3247728 6 -0.6386465 2.7009206 -6.3730613 1 1.1599433 2.6493004 -5.1776052 1 -2.5144929 2.4759596 -7.4179755 1 -0.4012310 3.6561641 -6.8327896 6 -1.3692192 -1.8357448 4.6223646 6 -2.4750105 -2.3955808 5.2702137 6 -0.4699466 -2.6702310 3.9431306 6 -2.6794489 -3.7783855 5.2476081 1 -3.1768506 -1.7491708 5.7919070 6 -0.6766023 -4.0492482 3.9162462 1 0.3858699 -2.2357995 3.4314413 6 -1.7815549 -4.6059708 4.5706477 1 -3.5418561 -4.2051312 5.7530781 1 0.0232216 -4.6899606 3.3865633 1 -1.9425366 -5.6804837 4.5481688 6 -0.0393996 5.3713883 -2.9573136 6 0.1420146 5.7798757 -4.2839013 6 1.0407308 4.8291236 -2.2506640 6 1.3934034 5.6596504 -4.8940038 1 -0.6972007 6.1915161 -4.8402250 6 2.2885925 4.7002470 -2.8626505 1 0.9120922 4.4959554 -1.2250232 6 2.4690711 5.1176382 -4.1844807 1 1.5229400 5.9784935 -5.9251043 1 3.1146027 4.2688562 -2.3071023 1 3.4410503 5.0107438 -4.6576953 7 1.7909440 1.2822054 -1.6150178 16 3.2311245 0.6049825 -1.8193257 8 3.7462075 -0.1739268 -0.6752220 8 2.9122869 -0.1014588 -3.0970694 6 4.4939014 1.8097593 -2.2287042 6 5.2702574 2.3797059 -1.2153568 6 4.6515729 2.2032093 -3.5596430 6 6.1981457 3.3656735 -1.5463837 1 5.1488784 2.0566599 -0.1876601 6 5.5954317 3.1805547 -3.8741189 1 4.0499924 1.7440802 -4.3363489 6 6.3720745 3.7852703 -2.8754830 1 6.8038033 3.8139763 -0.7626490 1 5.7300504 3.4777357 -4.9116259 6 7.3593415 4.8742261 -3.2123424 1 8.3021798 4.7408827 -2.6691589 1 7.5784648 4.8996491 -4.2851144 1 6.9614633 5.8581328 -2.9300355 17 2.2935534 2.8435848 0.6526798 Energy of First State: -3219.9937077200 Energy of Second State: -3219.9937149400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001068 (0.000700) NO RMS Gradient El.: 0.000239 (0.000500) YES Max Change of X: 0.002826 (0.004000) YES RMS Change of X: 0.000911 (0.002500) YES Difference in E: 0.000007 (0.000050) YES Overall Effective Gradient: 1 0.00047865 -0.00013548 -0.00017443 2 -0.00024300 0.00006417 -0.00015600 3 0.00057604 -0.00025441 -0.00006359 4 -0.00008656 -0.00009943 -0.00028776 5 0.00004818 -0.00019487 0.00014687 6 -0.00016465 0.00010312 0.00021095 7 -0.00023910 -0.00007818 -0.00015033 8 0.00015699 -0.00011901 -0.00005601 9 -0.00019449 0.00005640 -0.00053350 10 -0.00025314 -0.00021619 -0.00010461 11 0.00048454 -0.00051861 0.00008138 12 -0.00023533 0.00004962 0.00025740 13 -0.00024386 0.00027878 -0.00027601 14 0.00025510 0.00021388 0.00025708 15 -0.00020930 -0.00047085 -0.00001872 16 0.00106816 -0.00009306 -0.00010326 17 -0.00033219 0.00025892 0.00033442 18 -0.00001007 -0.00041767 0.00042549 19 -0.00014143 -0.00009585 -0.00045257 20 -0.00026025 0.00014827 -0.00008006 21 0.00005121 -0.00016201 -0.00027544 22 -0.00006014 0.00061386 0.00018827 23 0.00005853 -0.00000311 0.00019888 24 0.00002412 0.00004542 0.00008763 25 -0.00012594 -0.00011102 -0.00017414 26 0.00011580 0.00028589 0.00027173 27 0.00004761 -0.00010519 0.00010194 28 -0.00026243 -0.00034164 -0.00011253 29 0.00018108 -0.00008987 0.00017915 30 0.00004096 0.00001458 0.00047767 31 -0.00014396 -0.00025544 0.00008129 32 -0.00055450 0.00022534 -0.00023680 33 -0.00004895 0.00024225 -0.00020169 34 0.00025394 -0.00010170 -0.00025997 35 0.00014926 -0.00016705 0.00010925 36 -0.00029929 0.00003131 -0.00002828 37 -0.00018791 0.00017394 -0.00001537 38 -0.00000637 -0.00034562 0.00033369 39 -0.00002911 0.00008423 -0.00004306 40 0.00004228 -0.00008636 0.00014888 41 0.00023131 0.00020967 0.00000302 42 0.00003016 -0.00001454 -0.00029302 43 0.00008616 0.00013667 0.00010960 44 -0.00019529 0.00004669 -0.00006348 45 -0.00020645 -0.00013559 0.00013303 46 0.00012507 0.00033308 0.00005555 47 -0.00015581 -0.00018017 -0.00003358 48 0.00010705 0.00012226 -0.00011899 49 0.00014738 0.00013376 -0.00021167 50 -0.00008195 0.00012257 -0.00010776 51 0.00016602 -0.00001496 -0.00017241 52 -0.00001789 -0.00004589 -0.00008796 53 0.00013343 0.00035561 0.00046296 54 -0.00029073 0.00000259 -0.00000244 55 -0.00007154 -0.00006870 -0.00008487 56 -0.00016302 0.00000880 -0.00008443 57 0.00003408 0.00012006 -0.00017645 58 0.00002076 0.00000194 0.00005666 59 0.00007645 0.00006583 0.00014844 60 -0.00002587 -0.00010482 0.00006881 61 -0.00022295 0.00018962 -0.00004952 62 0.00040097 0.00009637 -0.00007808 63 -0.00030377 0.00002684 -0.00010676 64 0.00002543 -0.00004812 0.00008482 65 -0.00009303 0.00003339 -0.00003256 66 0.00016991 -0.00008736 -0.00012010 67 0.00020942 -0.00023107 0.00010886 68 -0.00028452 0.00013490 -0.00003906 69 0.00007559 0.00067039 -0.00007536 70 0.00010157 -0.00002563 0.00059573 71 0.00033115 0.00003508 0.00044536 72 -0.00004957 0.00037358 -0.00018361 73 -0.00015279 -0.00063506 0.00054810 74 0.00016684 0.00002393 -0.00064963 75 0.00006874 0.00026429 0.00054125 76 0.00023365 0.00009392 0.00033958 77 0.00021407 0.00006137 -0.00013986 78 -0.00008181 0.00001874 -0.00011400 79 0.00022303 0.00030374 -0.00023543 80 0.00021707 -0.00001217 -0.00037920 81 0.00033209 0.00005451 -0.00056102 82 -0.00033026 -0.00040701 0.00003428 83 -0.00004477 -0.00001865 0.00031030 84 -0.00034832 -0.00014513 -0.00050579 85 -0.00021966 -0.00017762 0.00012961 86 -0.00028786 -0.00011507 0.00044324 Difference Gradient: (RMS * DE: 0.006393) 1 -0.00059948 0.00089462 0.00065283 2 -0.00113809 0.00252110 0.00104522 3 -0.00067766 0.00020359 0.00069371 4 0.00009472 0.00006185 -0.00028820 5 0.00006358 -0.00000228 -0.00005480 6 -0.00003465 0.00006284 -0.00006715 7 0.00101739 -0.00034632 0.00155281 8 -0.00010027 -0.00014066 0.00035960 9 -0.00015843 -0.00024189 -0.00028144 10 -0.00000572 -0.00003164 -0.00001241 11 0.00052706 0.00001449 -0.00065879 12 0.00004029 -0.00007012 0.00005097 13 0.00213917 -0.00049253 0.00246419 14 -0.00006171 0.00008527 0.00004166 15 -0.00023415 -0.00042172 0.00005760 16 0.00132243 -0.00161927 -0.00655055 17 0.00648169 0.00642151 0.00194988 18 -0.00142594 0.00363783 0.00309723 19 -0.00030105 -0.00000409 0.00125736 20 -0.03981120 -0.03144543 0.02090801 21 0.00047105 -0.00045207 -0.00035709 22 -0.00013540 0.00031072 0.00015445 23 0.00002427 -0.00006269 -0.00000381 24 0.00005707 -0.00004461 -0.00003590 25 0.00000688 -0.00003816 -0.00005437 26 0.00033847 -0.00064301 -0.00104675 27 -0.00001744 0.00000907 0.00008133 28 0.00000470 0.00000386 0.00023092 29 0.00002739 0.00005398 -0.00003981 30 -0.00000853 -0.00000531 0.00000598 31 0.00002307 -0.00002292 0.00000484 32 0.00008612 -0.00013825 0.00013372 33 -0.00001092 0.00002671 -0.00003179 34 -0.00000971 0.00004263 -0.00008270 35 -0.00006125 0.00034312 0.00008687 36 0.00009095 -0.00033467 0.00049253 37 -0.00026763 0.00001450 -0.00003288 38 -0.00011502 0.00000461 -0.00014198 39 0.00081339 0.00007101 0.00009179 40 -0.00009862 -0.00014772 -0.00001170 41 -0.00002236 0.00003246 -0.00001109 42 0.00011958 -0.00001616 0.00011015 43 -0.00002438 -0.00004198 0.00003114 44 0.00000732 -0.00002893 0.00000081 45 -0.00000972 -0.00000119 -0.00001595 46 -0.00001814 -0.00002207 -0.00003094 47 -0.00001315 0.00001170 0.00000447 48 -0.00001494 0.00001348 -0.00001984 49 0.00000354 0.00000224 -0.00000494 50 0.00000713 -0.00000270 0.00000182 51 -0.00000929 -0.00001084 -0.00001331 52 0.00003117 0.00000405 0.00002867 53 0.00000006 -0.00000259 -0.00000724 54 0.00000486 0.00000298 0.00000232 55 0.00000652 -0.00000481 0.00000947 56 0.00000319 0.00000123 0.00000395 57 -0.00000283 0.00006973 -0.00041210 58 -0.00020358 -0.00001923 0.00017305 59 -0.00026240 -0.00035147 0.00042402 60 0.00022415 -0.00005170 -0.00003201 61 0.00001372 0.00001749 -0.00002593 62 -0.00002570 -0.00029583 -0.00004968 63 0.00047759 -0.00022014 0.00036171 64 -0.00004395 -0.00002529 -0.00016218 65 0.00000244 0.00000510 0.00000701 66 -0.00011655 0.00019550 0.00025873 67 0.00000277 0.00004552 -0.00006958 68 -0.00704519 0.04470091 -0.01980091 69 0.02157172 -0.02988418 -0.03621444 70 -0.00069619 -0.00189399 0.00416259 71 0.01703204 -0.02058384 -0.00095659 72 -0.01130841 0.00781810 0.00525884 73 0.00177910 0.00250518 0.00231883 74 -0.00177203 0.00059590 -0.00275284 75 -0.00007928 -0.00299519 0.00264241 76 -0.00116329 0.00075937 0.00000269 77 0.00053094 -0.00220845 -0.00130869 78 -0.00104677 0.00039042 0.00043881 79 0.00013476 0.00087042 -0.00111109 80 -0.00004171 -0.00030976 -0.00014614 81 -0.00006052 -0.00023369 0.00022371 82 -0.00035482 -0.00031001 -0.00038466 83 -0.00031530 -0.00019036 0.00020648 84 -0.00021556 -0.00008523 0.00012050 85 -0.00024664 -0.00020390 0.00024776 86 0.01480327 0.02387385 0.02082882 Parallel Gradient: (RMS: 0.000238) 1 0.00047925 -0.00013638 -0.00017509 2 -0.00024185 0.00006162 -0.00015705 3 0.00057672 -0.00025462 -0.00006429 4 -0.00008666 -0.00009949 -0.00028747 5 0.00004811 -0.00019487 0.00014693 6 -0.00016461 0.00010306 0.00021102 7 -0.00024013 -0.00007783 -0.00015190 8 0.00015709 -0.00011887 -0.00005638 9 -0.00019433 0.00005665 -0.00053322 10 -0.00025313 -0.00021616 -0.00010460 11 0.00048401 -0.00051862 0.00008205 12 -0.00023537 0.00004969 0.00025734 13 -0.00024603 0.00027928 -0.00027850 14 0.00025516 0.00021380 0.00025704 15 -0.00020906 -0.00047042 -0.00001878 16 0.00106682 -0.00009142 -0.00009664 17 -0.00033874 0.00025243 0.00033244 18 -0.00000863 -0.00042135 0.00042236 19 -0.00014112 -0.00009584 -0.00045385 20 -0.00022001 0.00018005 -0.00010119 21 0.00005073 -0.00016156 -0.00027508 22 -0.00006000 0.00061355 0.00018812 23 0.00005850 -0.00000305 0.00019889 24 0.00002406 0.00004547 0.00008767 25 -0.00012594 -0.00011098 -0.00017408 26 0.00011546 0.00028654 0.00027279 27 0.00004763 -0.00010520 0.00010186 28 -0.00026244 -0.00034164 -0.00011276 29 0.00018105 -0.00008993 0.00017919 30 0.00004097 0.00001458 0.00047766 31 -0.00014399 -0.00025542 0.00008128 32 -0.00055459 0.00022548 -0.00023694 33 -0.00004894 0.00024222 -0.00020166 34 0.00025395 -0.00010174 -0.00025989 35 0.00014933 -0.00016740 0.00010916 36 -0.00029938 0.00003164 -0.00002878 37 -0.00018764 0.00017393 -0.00001533 38 -0.00000625 -0.00034563 0.00033383 39 -0.00002993 0.00008416 -0.00004316 40 0.00004238 -0.00008621 0.00014889 41 0.00023133 0.00020963 0.00000304 42 0.00003004 -0.00001452 -0.00029313 43 0.00008618 0.00013671 0.00010957 44 -0.00019530 0.00004672 -0.00006348 45 -0.00020644 -0.00013559 0.00013305 46 0.00012508 0.00033310 0.00005558 47 -0.00015580 -0.00018019 -0.00003359 48 0.00010706 0.00012224 -0.00011897 49 0.00014737 0.00013376 -0.00021167 50 -0.00008196 0.00012257 -0.00010776 51 0.00016603 -0.00001495 -0.00017240 52 -0.00001792 -0.00004590 -0.00008799 53 0.00013343 0.00035561 0.00046296 54 -0.00029074 0.00000258 -0.00000244 55 -0.00007155 -0.00006869 -0.00008488 56 -0.00016302 0.00000880 -0.00008443 57 0.00003408 0.00011999 -0.00017603 58 0.00002097 0.00000196 0.00005649 59 0.00007671 0.00006619 0.00014801 60 -0.00002609 -0.00010477 0.00006884 61 -0.00022296 0.00018960 -0.00004950 62 0.00040100 0.00009667 -0.00007803 63 -0.00030425 0.00002706 -0.00010713 64 0.00002547 -0.00004810 0.00008498 65 -0.00009303 0.00003338 -0.00003257 66 0.00017003 -0.00008755 -0.00012036 67 0.00020942 -0.00023111 0.00010893 68 -0.00027740 0.00008972 -0.00001905 69 0.00005378 0.00070059 -0.00003876 70 0.00010227 -0.00002372 0.00059152 71 0.00031394 0.00005589 0.00044633 72 -0.00003814 0.00036568 -0.00018892 73 -0.00015459 -0.00063759 0.00054576 74 0.00016863 0.00002332 -0.00064684 75 0.00006882 0.00026732 0.00053858 76 0.00023483 0.00009315 0.00033958 77 0.00021353 0.00006361 -0.00013853 78 -0.00008075 0.00001835 -0.00011445 79 0.00022290 0.00030286 -0.00023430 80 0.00021711 -0.00001185 -0.00037905 81 0.00033215 0.00005474 -0.00056124 82 -0.00032990 -0.00040670 0.00003467 83 -0.00004445 -0.00001846 0.00031009 84 -0.00034810 -0.00014504 -0.00050591 85 -0.00021941 -0.00017741 0.00012936 86 -0.00030282 -0.00013920 0.00042218 Geometry at Step 41 6 -2.5358939 1.1887519 -0.0027663 6 -2.0749270 0.2649555 -1.1089354 6 -1.8211286 0.8355272 1.2879842 6 -2.1818923 2.6169853 -0.3825590 6 -1.9689102 3.1834136 -1.6256719 1 -1.9444168 2.7807539 -2.6256836 6 -2.6522733 -0.0121691 -2.3299244 1 -3.5979844 0.2557323 -2.7741342 6 -2.3105139 0.3332592 2.4690980 1 -3.3034586 0.0644852 2.7914272 7 -1.2194152 0.2142201 3.2675207 7 -1.7276055 4.4872383 -1.3637424 7 -1.7117209 -0.7402986 -2.9834273 7 -2.0500608 3.5986793 0.5592554 7 -1.7730849 4.7279107 -0.0345779 7 -0.6141023 -0.9050796 -2.2262442 7 -0.8378973 -0.3020769 -1.0895515 7 -0.4730936 0.9745281 1.4379151 7 -0.1062804 0.5933166 2.6392599 29 0.8521911 1.2866242 -0.0689782 8 -3.9405295 0.9677343 0.1295815 6 -4.6896865 1.9730937 0.8192661 1 -4.7796593 2.8899524 0.2240076 1 -5.6833816 1.5436863 0.9706762 1 -4.2526914 2.2262384 1.7917432 6 -1.6370001 -1.0227679 -4.4235037 1 -0.8830867 -1.8044350 -4.5408972 1 -2.6042084 -1.4117587 -4.7491660 6 -1.3910821 5.5613313 -2.2976653 1 -2.1861672 5.6254074 -3.0452896 1 -1.4150206 6.4781534 -1.7012512 6 -1.1518104 -0.3380127 4.6281755 1 -0.1632238 -0.0661878 5.0052945 1 -1.9063896 0.1732733 5.2297679 6 -1.2635942 0.2527761 -5.1583426 6 -0.0638502 0.9115705 -4.8437198 6 -2.1398201 0.8233811 -6.0866251 6 0.2423253 2.1329815 -5.4436752 1 0.6221036 0.4803712 -4.1196452 6 -1.8244030 2.0412344 -6.6991577 1 -3.0734826 0.3204404 -6.3263765 6 -0.6379262 2.7010101 -6.3720687 1 1.1597139 2.6489027 -5.1754298 1 -2.5125165 2.4761242 -7.4193336 1 -0.3994871 3.6562982 -6.8321147 6 -1.3683752 -1.8360310 4.6220595 6 -2.4739864 -2.3954340 5.2704318 6 -0.4693323 -2.6706799 3.9430539 6 -2.6789949 -3.7783461 5.2478051 1 -3.1755009 -1.7488484 5.7923483 6 -0.6765860 -4.0495708 3.9161059 1 0.3864982 -2.2366675 3.4310545 6 -1.7814290 -4.6061285 4.5702532 1 -3.5412724 -4.2050006 5.7533656 1 0.0233474 -4.6900487 3.3860936 1 -1.9413838 -5.6806855 4.5491261 6 -0.0399348 5.3704298 -2.9585931 6 0.1421129 5.7788970 -4.2851106 6 1.0401715 4.8290105 -2.2514872 6 1.3938061 5.6596246 -4.8946123 1 -0.6972301 6.1901923 -4.8411306 6 2.2882860 4.7009564 -2.8624784 1 0.9117714 4.4957509 -1.2259359 6 2.4692989 5.1182561 -4.1843403 1 1.5238260 5.9788030 -5.9255291 1 3.1140723 4.2701353 -2.3060337 1 3.4416041 5.0122699 -4.6568093 7 1.7910199 1.2824602 -1.6157410 16 3.2306912 0.6030642 -1.8199702 8 3.7457820 -0.1767235 -0.6768189 8 2.9116359 -0.1020285 -3.0981559 6 4.4942059 1.8074254 -2.2289346 6 5.2692205 2.3791443 -1.2156756 6 4.6513358 2.2033250 -3.5591588 6 6.1965603 3.3655504 -1.5457817 1 5.1474268 2.0566785 -0.1877443 6 5.5955203 3.1807071 -3.8735571 1 4.0495171 1.7453372 -4.3362294 6 6.3712816 3.7856025 -2.8743997 1 6.8010972 3.8148463 -0.7611824 1 5.7293843 3.4792672 -4.9107134 6 7.3598863 4.8739625 -3.2109275 1 8.3024438 4.7397210 -2.6676958 1 7.5796776 4.8987620 -4.2836598 1 6.9623590 5.8580863 -2.9293772 17 2.2939618 2.8437628 0.6513291 Energy of First State: -3219.9937161200 Energy of Second State: -3219.9937165900 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000728 (0.000700) NO RMS Gradient El.: 0.000220 (0.000500) YES Max Change of X: 0.004006 (0.004000) NO RMS Change of X: 0.001289 (0.002500) YES Difference in E: 0.000000 (0.000050) YES Overall Effective Gradient: 1 0.00022656 0.00004588 -0.00021792 2 -0.00001697 -0.00015464 -0.00006911 3 -0.00008543 -0.00043634 0.00017135 4 0.00027652 -0.00013966 0.00044133 5 -0.00008709 0.00005970 -0.00003165 6 -0.00016373 0.00001443 0.00013956 7 0.00032424 -0.00020432 -0.00037697 8 -0.00009809 -0.00009439 -0.00011650 9 -0.00024563 -0.00017411 -0.00044394 10 0.00014444 -0.00001518 -0.00019552 11 0.00009761 -0.00014555 -0.00030646 12 -0.00008744 0.00009955 -0.00002158 13 -0.00004913 0.00048301 0.00030515 14 -0.00002241 -0.00040407 -0.00005556 15 -0.00003682 0.00011701 0.00013473 16 0.00020520 0.00034436 0.00007408 17 0.00010838 -0.00001504 -0.00002320 18 0.00013272 0.00006598 -0.00014370 19 -0.00011781 -0.00035031 -0.00001072 20 0.00007098 0.00038778 -0.00007627 21 -0.00008687 0.00037125 0.00009852 22 0.00021278 -0.00034124 0.00018626 23 0.00012880 0.00036048 -0.00017613 24 -0.00013532 -0.00000415 0.00012434 25 -0.00003867 -0.00004323 -0.00000599 26 0.00016614 -0.00050814 0.00003987 27 -0.00021453 0.00021816 -0.00002150 28 -0.00010329 -0.00022212 -0.00018495 29 -0.00001588 -0.00016943 0.00018315 30 0.00004704 0.00004559 0.00043472 31 -0.00013820 -0.00023408 0.00014234 32 -0.00022869 -0.00013535 -0.00025406 33 0.00001041 0.00037635 -0.00008799 34 0.00016565 -0.00008503 -0.00018404 35 -0.00030144 -0.00030077 -0.00014425 36 0.00022570 -0.00021046 0.00046297 37 -0.00013038 -0.00017943 0.00024102 38 -0.00009091 0.00023470 -0.00011867 39 -0.00010294 0.00013920 -0.00011580 40 -0.00018661 0.00036146 -0.00028144 41 0.00012345 0.00012128 -0.00000181 42 0.00017399 -0.00047198 0.00031528 43 0.00004427 0.00006692 0.00011105 44 -0.00005370 -0.00004207 0.00003653 45 -0.00004707 0.00027726 -0.00012253 46 -0.00013554 0.00001203 0.00000704 47 0.00010950 0.00019620 -0.00000909 48 0.00015409 0.00020647 0.00007358 49 -0.00017028 -0.00003840 0.00003364 50 -0.00009303 0.00011676 -0.00010498 51 -0.00031523 -0.00002725 0.00017988 52 -0.00002849 -0.00007415 -0.00011513 53 0.00033489 0.00017987 -0.00008439 54 -0.00020822 0.00001132 -0.00009289 55 0.00003653 -0.00004202 -0.00018633 56 0.00001607 0.00015295 0.00004409 57 0.00007231 -0.00006586 -0.00001895 58 0.00012981 -0.00000736 -0.00016651 59 0.00028080 0.00013250 -0.00018109 60 -0.00008069 -0.00004282 -0.00001202 61 -0.00010584 0.00009720 0.00020441 62 0.00004181 0.00017609 0.00023613 63 -0.00016397 0.00002406 -0.00022664 64 0.00003321 -0.00009065 -0.00002933 65 -0.00008632 0.00004968 -0.00001155 66 0.00016746 -0.00011078 -0.00001840 67 0.00006653 -0.00019125 0.00017515 68 -0.00072760 0.00047301 -0.00006890 69 0.00014465 -0.00027810 0.00038309 70 0.00013190 0.00019858 0.00014265 71 0.00049576 0.00025971 0.00063377 72 0.00005944 -0.00041071 -0.00009686 73 -0.00004297 -0.00004699 -0.00022221 74 -0.00005464 0.00023494 -0.00017531 75 -0.00039629 -0.00032621 0.00004420 76 0.00020775 0.00012849 0.00043406 77 0.00071410 0.00001970 -0.00052184 78 -0.00003451 0.00013809 0.00000441 79 -0.00030675 0.00028812 0.00024209 80 0.00049619 0.00026813 -0.00003760 81 0.00030601 0.00016877 -0.00048945 82 0.00003800 -0.00008207 0.00023342 83 -0.00007629 -0.00005121 0.00014292 84 -0.00026676 -0.00014930 -0.00057766 85 -0.00027179 -0.00032014 0.00004140 86 -0.00047143 -0.00028667 0.00033722 Difference Gradient: (RMS * DE: 0.006397) 1 -0.00059743 0.00089396 0.00065492 2 -0.00113890 0.00252342 0.00104628 3 -0.00067355 0.00020145 0.00069758 4 0.00009456 0.00006217 -0.00028891 5 0.00006299 -0.00000261 -0.00005395 6 -0.00003514 0.00006237 -0.00006736 7 0.00101705 -0.00034656 0.00155511 8 -0.00009954 -0.00014032 0.00035943 9 -0.00016065 -0.00024172 -0.00027905 10 -0.00000569 -0.00003187 -0.00001204 11 0.00051978 0.00001248 -0.00065202 12 0.00004081 -0.00006890 0.00005085 13 0.00214541 -0.00049463 0.00246572 14 -0.00006189 0.00008444 0.00004105 15 -0.00023425 -0.00042198 0.00005748 16 0.00131527 -0.00161880 -0.00655874 17 0.00649205 0.00643514 0.00194257 18 -0.00142197 0.00361308 0.00309102 19 -0.00030317 -0.00000604 0.00124950 20 -0.03986385 -0.03137716 0.02096792 21 0.00047000 -0.00045188 -0.00035831 22 -0.00013519 0.00031051 0.00015466 23 0.00002419 -0.00006269 -0.00000374 24 0.00005699 -0.00004452 -0.00003589 25 0.00000681 -0.00003819 -0.00005453 26 0.00033761 -0.00064420 -0.00104800 27 -0.00001731 0.00000912 0.00008185 28 0.00000451 0.00000384 0.00023073 29 0.00002717 0.00005339 -0.00003963 30 -0.00000858 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-0.00019134 0.00020760 84 -0.00021628 -0.00008543 0.00012047 85 -0.00024743 -0.00020387 0.00024751 86 0.01484784 0.02393088 0.02085156 Parallel Gradient: (RMS: 0.000220) 1 0.00022660 0.00004582 -0.00021796 2 -0.00001689 -0.00015481 -0.00006917 3 -0.00008539 -0.00043635 0.00017131 4 0.00027652 -0.00013966 0.00044135 5 -0.00008710 0.00005970 -0.00003165 6 -0.00016373 0.00001442 0.00013956 7 0.00032417 -0.00020430 -0.00037707 8 -0.00009809 -0.00009438 -0.00011652 9 -0.00024562 -0.00017409 -0.00044392 10 0.00014444 -0.00001518 -0.00019552 11 0.00009757 -0.00014555 -0.00030641 12 -0.00008745 0.00009955 -0.00002158 13 -0.00004927 0.00048304 0.00030499 14 -0.00002241 -0.00040407 -0.00005556 15 -0.00003680 0.00011704 0.00013473 16 0.00020511 0.00034447 0.00007451 17 0.00010795 -0.00001547 -0.00002333 18 0.00013281 0.00006574 -0.00014390 19 -0.00011779 -0.00035031 -0.00001081 20 0.00007361 0.00038984 -0.00007765 21 -0.00008690 0.00037128 0.00009854 22 0.00021279 -0.00034126 0.00018625 23 0.00012880 0.00036049 -0.00017613 24 -0.00013533 -0.00000415 0.00012435 25 -0.00003867 -0.00004323 -0.00000599 26 0.00016612 -0.00050810 0.00003993 27 -0.00021453 0.00021816 -0.00002151 28 -0.00010329 -0.00022212 -0.00018496 29 -0.00001589 -0.00016943 0.00018316 30 0.00004704 0.00004559 0.00043472 31 -0.00013820 -0.00023408 0.00014234 32 -0.00022869 -0.00013534 -0.00025407 33 0.00001041 0.00037635 -0.00008799 34 0.00016565 -0.00008504 -0.00018403 35 -0.00030143 -0.00030079 -0.00014426 36 0.00022569 -0.00021044 0.00046294 37 -0.00013036 -0.00017943 0.00024102 38 -0.00009090 0.00023470 -0.00011866 39 -0.00010299 0.00013920 -0.00011580 40 -0.00018660 0.00036147 -0.00028144 41 0.00012345 0.00012128 -0.00000181 42 0.00017398 -0.00047198 0.00031527 43 0.00004427 0.00006692 0.00011105 44 -0.00005370 -0.00004206 0.00003653 45 -0.00004707 0.00027726 -0.00012253 46 -0.00013554 0.00001203 0.00000704 47 0.00010950 0.00019620 -0.00000909 48 0.00015409 0.00020647 0.00007358 49 -0.00017028 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76 0.00020782 0.00012844 0.00043406 77 0.00071406 0.00001984 -0.00052175 78 -0.00003444 0.00013807 0.00000438 79 -0.00030676 0.00028806 0.00024217 80 0.00049620 0.00026815 -0.00003759 81 0.00030602 0.00016878 -0.00048946 82 0.00003802 -0.00008205 0.00023344 83 -0.00007627 -0.00005120 0.00014290 84 -0.00026674 -0.00014929 -0.00057767 85 -0.00027177 -0.00032013 0.00004138 86 -0.00047240 -0.00028824 0.00033585 Geometry at Step 42 6 -2.5360992 1.1893238 -0.0022313 6 -2.0750823 0.2653441 -1.1085660 6 -1.8208964 0.8365993 1.2880876 6 -2.1819026 2.6174594 -0.3828566 6 -1.9702745 3.1830579 -1.6265963 1 -1.9467849 2.7795336 -2.6262071 6 -2.6534168 -0.0116380 -2.3290379 1 -3.5996006 0.2557768 -2.7724015 6 -2.3092445 0.3334252 2.4694182 1 -3.3021346 0.0647487 2.7922658 7 -1.2180490 0.2148312 3.2674925 7 -1.7286369 4.4870717 -1.3655740 7 -1.7133927 -0.7403503 -2.9836088 7 -2.0495265 3.5999378 0.5582862 7 -1.7730012 4.7285899 -0.0365088 7 -0.6154710 -0.9049133 -2.2271577 7 -0.8379850 -0.3015903 -1.0902237 7 -0.4729654 0.9763559 1.4375114 7 -0.1053484 0.5948771 2.6385653 29 0.8525963 1.2877580 -0.0698691 8 -3.9403005 0.9680956 0.1306434 6 -4.6890566 1.9732717 0.8212341 1 -4.7791825 2.8900153 0.2263588 1 -5.6825777 1.5437273 0.9732908 1 -4.2510973 2.2260499 1.7936619 6 -1.6397752 -1.0224419 -4.4238128 1 -0.8870844 -1.8054537 -4.5421063 1 -2.6077017 -1.4097551 -4.7491181 6 -1.3924814 5.5602579 -2.3007252 1 -2.1871611 5.6229270 -3.0490907 1 -1.4171690 6.4778341 -1.7052576 6 -1.1492159 -0.3382342 4.6278504 1 -0.1603611 -0.0667103 5.0042900 1 -1.9033555 0.1730503 5.2302347 6 -1.2645732 0.2527880 -5.1581711 6 -0.0651519 0.9112987 -4.8420598 6 -2.1395416 0.8235766 -6.0880638 6 0.2420714 2.1326311 -5.4412649 1 0.6198206 0.4797559 -4.1168396 6 -1.8226292 2.0413804 -6.6997754 1 -3.0729762 0.3207275 -6.3289582 6 -0.6368055 2.7013246 -6.3709286 1 1.1592284 2.6482928 -5.1716894 1 -2.5094552 2.4764659 -7.4213738 1 -0.3969095 3.6561566 -6.8307557 6 -1.3666810 -1.8362720 4.6217207 6 -2.4723263 -2.3951912 5.2706009 6 -0.4682734 -2.6713634 3.9426725 6 -2.6779336 -3.7780113 5.2480434 1 -3.1733647 -1.7482075 5.7927638 6 -0.6760246 -4.0501227 3.9157196 1 0.3875957 -2.2377835 3.4303213 6 -1.7812048 -4.6062033 4.5701501 1 -3.5402157 -4.2043695 5.7537710 1 0.0234360 -4.6904345 3.3855258 1 -1.9402888 -5.6809146 4.5501672 6 -0.0407571 5.3693897 -2.9603767 6 0.1422679 5.7777438 -4.2866724 6 1.0390818 4.8288659 -2.2523143 6 1.3944875 5.6596102 -4.8952376 1 -0.6970561 6.1884505 -4.8431082 6 2.2879842 4.7017920 -2.8623238 1 0.9109327 4.4956157 -1.2268722 6 2.4696627 5.1192436 -4.1840824 1 1.5252397 5.9790281 -5.9261417 1 3.1133468 4.2720603 -2.3046592 1 3.4424857 5.0142480 -4.6556537 7 1.7914913 1.2825404 -1.6167723 16 3.2301529 0.6016165 -1.8208666 8 3.7447937 -0.1792595 -0.6787464 8 2.9106382 -0.1027949 -3.1000441 6 4.4943284 1.8056532 -2.2291009 6 5.2680005 2.3784398 -1.2154604 6 4.6512750 2.2033233 -3.5587092 6 6.1950301 3.3657298 -1.5446200 1 5.1454403 2.0562468 -0.1879787 6 5.5951245 3.1807877 -3.8722539 1 4.0491848 1.7465189 -4.3362678 6 6.3707397 3.7856481 -2.8732008 1 6.7973877 3.8157333 -0.7592133 1 5.7289585 3.4807332 -4.9091896 6 7.3603800 4.8734645 -3.2090489 1 8.3026698 4.7382990 -2.6654717 1 7.5812180 4.8976281 -4.2811624 1 6.9634186 5.8580301 -2.9281732 17 2.2944642 2.8446481 0.6496626 Energy of First State: -3219.9937226800 Energy of Second State: -3219.9937176900 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001803 (0.000700) NO RMS Gradient El.: 0.000252 (0.000500) YES Max Change of X: 0.005919 (0.004000) NO RMS Change of X: 0.001848 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 -0.00020956 0.00000962 0.00006351 2 0.00015928 -0.00025119 -0.00000343 3 -0.00021948 -0.00022056 -0.00027867 4 0.00053128 -0.00015546 0.00037939 5 -0.00017529 -0.00005799 -0.00040394 6 -0.00018462 -0.00000007 0.00024568 7 0.00006865 0.00025734 0.00005623 8 -0.00003468 -0.00015903 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0.00022751 -0.00050771 0.00032199 36 0.00002086 0.00010764 0.00004583 37 -0.00061040 0.00002626 -0.00029180 38 -0.00000646 -0.00019295 0.00020901 39 0.00011135 -0.00002542 0.00015642 40 0.00021719 0.00007116 0.00017997 41 0.00008756 0.00005078 0.00004727 42 -0.00020342 0.00013802 -0.00008788 43 0.00004916 0.00008073 0.00010715 44 -0.00016957 0.00006302 -0.00013924 45 0.00001925 0.00008084 -0.00005498 46 -0.00006286 -0.00017853 -0.00010761 47 0.00008342 0.00004720 0.00006494 48 0.00000341 0.00020676 0.00026876 49 -0.00002410 -0.00004631 0.00001740 50 -0.00012770 0.00016852 -0.00007903 51 0.00020511 -0.00019677 -0.00010751 52 -0.00001775 -0.00008142 -0.00013617 53 -0.00032266 0.00020998 -0.00000058 54 -0.00017385 -0.00000358 -0.00015706 55 -0.00019107 0.00025836 -0.00003853 56 0.00020139 0.00011768 0.00011504 57 0.00004509 -0.00008288 -0.00012512 58 0.00026892 -0.00013282 0.00000001 59 -0.00018917 0.00016362 0.00003399 60 0.00006165 -0.00014392 0.00023076 61 -0.00010925 0.00007927 0.00028483 62 0.00050921 0.00003444 0.00023275 63 0.00001473 0.00003742 -0.00037553 64 -0.00027803 0.00005492 -0.00023630 65 -0.00002842 0.00010808 -0.00019078 66 -0.00002629 -0.00000574 -0.00000968 67 0.00003127 -0.00017993 0.00019123 68 -0.00044002 0.00076197 -0.00023316 69 0.00027538 -0.00041753 0.00180341 70 -0.00006187 0.00053784 -0.00046558 71 0.00042088 -0.00043187 -0.00034544 72 0.00006888 -0.00071909 -0.00016335 73 -0.00026036 -0.00017629 0.00013647 74 0.00033210 0.00070743 0.00000475 75 0.00011839 0.00004425 0.00035550 76 0.00021718 0.00029099 -0.00011857 77 0.00031604 -0.00058640 0.00013207 78 -0.00007444 0.00021767 0.00001570 79 -0.00049338 0.00024490 -0.00033500 80 0.00015215 0.00012350 -0.00027119 81 0.00038612 0.00035332 -0.00061922 82 0.00015846 0.00004706 -0.00010982 83 0.00004930 -0.00009781 0.00006205 84 -0.00028548 -0.00019816 -0.00004496 85 -0.00031460 -0.00027876 0.00000741 86 -0.00047500 -0.00021249 0.00039121 Difference Gradient: (RMS * DE: 0.006396) 1 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74 0.00033086 0.00070787 0.00000281 75 0.00011832 0.00004215 0.00035737 76 0.00021637 0.00029152 -0.00011857 77 0.00031640 -0.00058795 0.00013115 78 -0.00007517 0.00021794 0.00001601 79 -0.00049328 0.00024550 -0.00033578 80 0.00015212 0.00012329 -0.00027129 81 0.00038608 0.00035316 -0.00061907 82 0.00015821 0.00004685 -0.00011009 83 0.00004908 -0.00009794 0.00006219 84 -0.00028563 -0.00019822 -0.00004488 85 -0.00031477 -0.00027890 0.00000758 86 -0.00046463 -0.00019576 0.00040577 Geometry at Step 43 6 -2.5360933 1.1902031 -0.0015225 6 -2.0753886 0.2662477 -1.1080938 6 -1.8203833 0.8382115 1.2884390 6 -2.1824191 2.6182490 -0.3834231 6 -1.9720887 3.1825538 -1.6276801 1 -1.9500620 2.7777666 -2.6270101 6 -2.6549297 -0.0110651 -2.3279426 1 -3.6016724 0.2560301 -2.7699043 6 -2.3075594 0.3339394 2.4699250 1 -3.3003141 0.0650274 2.7933866 7 -1.2157851 0.2156302 3.2674602 7 -1.7301023 4.4867891 -1.3683236 7 -1.7160813 -0.7400664 -2.9833680 7 -2.0488054 3.6017768 0.5569305 7 -1.7728654 4.7296650 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-3.5580276 6 6.1924577 3.3659215 -1.5432819 1 5.1424953 2.0549885 -0.1882179 6 5.5942045 3.1814294 -3.8706025 1 4.0486371 1.7479345 -4.3364031 6 6.3701659 3.7856055 -2.8710172 1 6.7918850 3.8169750 -0.7560343 1 5.7280761 3.4824027 -4.9065671 6 7.3608400 4.8726593 -3.2061988 1 8.3028546 4.7361278 -2.6622982 1 7.5835829 4.8959834 -4.2776393 1 6.9652231 5.8580762 -2.9265147 17 2.2956703 2.8460186 0.6472149 Energy of First State: -3219.9937303500 Energy of Second State: -3219.9937224500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000857 (0.000700) NO RMS Gradient El.: 0.000277 (0.000500) YES Max Change of X: 0.003790 (0.004000) YES RMS Change of X: 0.001128 (0.002500) YES Difference in E: 0.000008 (0.000050) YES Overall Effective Gradient: 1 -0.00019809 -0.00002809 0.00030530 2 -0.00011315 0.00008180 0.00017834 3 -0.00022323 0.00004236 -0.00052263 4 0.00057882 -0.00014969 -0.00031067 5 -0.00017456 -0.00001847 0.00011187 6 -0.00020857 -0.00012991 0.00003489 7 0.00018920 0.00019229 -0.00017319 8 0.00015707 -0.00022757 0.00003174 9 0.00038055 -0.00034532 -0.00043112 10 -0.00011775 0.00005495 -0.00009011 11 -0.00023570 -0.00021153 0.00048576 12 0.00008616 -0.00005366 0.00031994 13 -0.00016554 0.00032275 0.00032715 14 0.00004954 0.00036057 0.00034999 15 -0.00007452 -0.00022544 0.00023072 16 0.00024318 0.00012178 -0.00013268 17 0.00035309 0.00001712 -0.00031272 18 -0.00037431 0.00013316 -0.00016361 19 -0.00026434 -0.00005451 -0.00041842 20 0.00012142 0.00040305 0.00003713 21 0.00018296 -0.00000980 -0.00008471 22 -0.00010349 0.00045666 0.00009732 23 0.00022822 -0.00026310 0.00012707 24 0.00000315 -0.00003984 0.00003368 25 0.00006956 -0.00003454 0.00011588 26 0.00010847 -0.00006684 -0.00035674 27 0.00010945 -0.00023601 -0.00025845 28 -0.00016649 -0.00022938 -0.00010514 29 -0.00002853 0.00001031 -0.00008851 30 -0.00014681 0.00006319 0.00006484 31 0.00000053 -0.00013164 0.00030078 32 0.00029041 -0.00007491 -0.00025104 33 -0.00005640 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60 -0.00008596 0.00001818 -0.00004443 61 0.00003356 -0.00000154 0.00039715 62 -0.00022618 0.00015306 0.00016875 63 0.00013508 -0.00008711 -0.00004980 64 0.00008499 -0.00006425 -0.00006492 65 0.00003969 0.00007784 -0.00013997 66 0.00006184 0.00000514 0.00018038 67 -0.00013715 -0.00011537 0.00015282 68 0.00026406 0.00053419 -0.00014632 69 -0.00053915 0.00011045 0.00024932 70 0.00017908 0.00001588 0.00029333 71 0.00037476 -0.00042419 -0.00000023 72 0.00032864 -0.00056149 -0.00035902 73 0.00013497 0.00024724 0.00000604 74 -0.00022806 -0.00019536 0.00085671 75 -0.00016417 0.00007324 -0.00084890 76 0.00010661 0.00023225 -0.00034322 77 0.00012050 -0.00025044 -0.00077381 78 0.00003316 0.00046530 0.00012882 79 0.00004928 0.00010840 0.00067925 80 0.00003499 0.00021517 -0.00001977 81 0.00033232 0.00020158 0.00018383 82 -0.00017057 0.00013232 -0.00032184 83 0.00021723 -0.00019414 -0.00007923 84 -0.00015549 -0.00019066 0.00038399 85 -0.00026735 -0.00022629 -0.00009878 86 -0.00049563 -0.00018913 0.00034948 Difference Gradient: (RMS * DE: 0.006396) 1 -0.00059705 0.00089286 0.00065652 2 -0.00113242 0.00252282 0.00105821 3 -0.00066868 0.00019772 0.00069731 4 0.00009711 0.00006157 -0.00028891 5 0.00006347 -0.00000170 -0.00005424 6 -0.00003632 0.00006082 -0.00006833 7 0.00101820 -0.00035064 0.00155048 8 -0.00009793 -0.00013893 0.00035947 9 -0.00016118 -0.00024107 -0.00027564 10 -0.00000579 -0.00003177 -0.00001202 11 0.00051259 0.00001356 -0.00064827 12 0.00004117 -0.00006814 0.00005015 13 0.00215896 -0.00048719 0.00247464 14 -0.00006075 0.00008462 0.00004147 15 -0.00023529 -0.00042351 0.00005792 16 0.00128955 -0.00161567 -0.00654681 17 0.00650089 0.00644917 0.00190881 18 -0.00140342 0.00357824 0.00308756 19 -0.00030526 -0.00001464 0.00124756 20 -0.03991602 -0.03122553 0.02099005 21 0.00046892 -0.00045128 -0.00035998 22 -0.00013493 0.00031012 0.00015543 23 0.00002409 -0.00006248 -0.00000407 24 0.00005696 -0.00004445 -0.00003606 25 0.00000657 -0.00003807 -0.00005457 26 0.00033656 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2.3770832 -1.2152112 6 4.6505423 2.2026588 -3.5579701 6 6.1909016 3.3659753 -1.5420899 1 5.1406336 2.0537544 -0.1882439 6 5.5933534 3.1820750 -3.8690467 1 4.0482789 1.7482414 -4.3365655 6 6.3697387 3.7854999 -2.8699790 1 6.7885697 3.8173527 -0.7539152 1 5.7272779 3.4829055 -4.9049887 6 7.3611905 4.8722431 -3.2042868 1 8.3028216 4.7349665 -2.6604393 1 7.5852470 4.8952390 -4.2756982 1 6.9666779 5.8584029 -2.9255568 17 2.2968991 2.8470138 0.6454308 Energy of First State: -3219.9937385000 Energy of Second State: -3219.9937345300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000858 (0.000700) NO RMS Gradient El.: 0.000224 (0.000500) YES Max Change of X: 0.001878 (0.004000) YES RMS Change of X: 0.000537 (0.002500) YES Difference in E: 0.000004 (0.000050) YES Overall Effective Gradient: 1 0.00019021 0.00012111 0.00005975 2 0.00005185 0.00004106 -0.00005224 3 -0.00049155 0.00003934 -0.00018949 4 0.00017506 -0.00012802 0.00018431 5 0.00003971 0.00003934 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0.00044543 79 0.00014884 0.00085659 -0.00113317 80 -0.00004231 -0.00030603 -0.00014786 81 -0.00006146 -0.00023229 0.00022551 82 -0.00035216 -0.00031142 -0.00038706 83 -0.00031674 -0.00019217 0.00020946 84 -0.00021908 -0.00008545 0.00011951 85 -0.00024957 -0.00020576 0.00024708 86 0.01484250 0.02400536 0.02078434 Parallel Gradient: (RMS: 0.000224) 1 0.00018988 0.00012160 0.00006012 2 0.00005123 0.00004246 -0.00005165 3 -0.00049192 0.00003944 -0.00018910 4 0.00017511 -0.00012799 0.00018415 5 0.00003975 0.00003934 0.00010015 6 -0.00021311 -0.00013981 0.00000405 7 0.00002654 0.00025689 -0.00001048 8 0.00025217 -0.00023714 0.00010389 9 0.00005182 -0.00045124 0.00000218 10 -0.00004221 0.00008366 -0.00018198 11 -0.00022749 0.00002480 -0.00047827 12 0.00011803 -0.00004292 0.00005914 13 -0.00003861 0.00017680 0.00018285 14 0.00006512 -0.00022680 0.00021418 15 0.00006558 0.00025304 0.00007724 16 0.00014978 0.00023206 0.00013291 17 0.00027032 -0.00004395 -0.00060521 18 -0.00018163 0.00011535 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2.7011773 -6.3680075 1 1.1579584 2.6465802 -5.1622063 1 -2.5011338 2.4772612 -7.4263911 1 -0.3904498 3.6555789 -6.8268520 6 -1.3622855 -1.8363162 4.6209041 6 -2.4679660 -2.3944713 5.2704553 6 -0.4657549 -2.6727571 3.9408040 6 -2.6748492 -3.7770930 5.2483726 1 -3.1675196 -1.7468141 5.7937652 6 -0.6747180 -4.0513677 3.9145347 1 0.3904303 -2.2401756 3.4283953 6 -1.7794392 -4.6067971 4.5703753 1 -3.5367001 -4.2024834 5.7558896 1 0.0245110 -4.6923042 3.3845692 1 -1.9384658 -5.6816105 4.5521225 6 -0.0428343 5.3670774 -2.9649112 6 0.1422732 5.7751715 -4.2909763 6 1.0362619 4.8279107 -2.2542135 6 1.3959991 5.6597632 -4.8968370 1 -0.6965528 6.1837509 -4.8498010 6 2.2863976 4.7035442 -2.8621949 1 0.9085851 4.4950725 -1.2283783 6 2.4708961 5.1220510 -4.1832389 1 1.5289579 5.9791430 -5.9273801 1 3.1111447 4.2771373 -2.3012301 1 3.4448331 5.0204054 -4.6533418 7 1.7925529 1.2804191 -1.6183363 16 3.2294771 0.5982918 -1.8256584 8 3.7425765 -0.1860551 -0.6844399 8 2.9064950 -0.1031056 -3.1051021 6 4.4929937 1.8036529 -2.2296029 6 5.2645851 2.3766660 -1.2146247 6 4.6504063 2.2027628 -3.5581223 6 6.1904939 3.3659507 -1.5412362 1 5.1397538 2.0530033 -0.1882354 6 5.5927713 3.1824391 -3.8683689 1 4.0482244 1.7477464 -4.3367424 6 6.3695639 3.7856204 -2.8693362 1 6.7873664 3.8170499 -0.7528392 1 5.7265994 3.4827013 -4.9044071 6 7.3614823 4.8721486 -3.2037762 1 8.3027951 4.7347523 -2.6594942 1 7.5861591 4.8953038 -4.2749368 1 6.9676795 5.8588811 -2.9250747 17 2.2979992 2.8476474 0.6441733 Energy of First State: -3219.9937462100 Energy of Second State: -3219.9937485200 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000847 (0.000700) NO RMS Gradient El.: 0.000213 (0.000500) YES Max Change of X: 0.002735 (0.004000) YES RMS Change of X: 0.000754 (0.002500) YES Difference in E: 0.000002 (0.000050) YES Overall Effective Gradient: 1 -0.00003950 -0.00003811 -0.00007748 2 0.00034413 -0.00004002 -0.00027009 3 -0.00022124 0.00000795 0.00000204 4 -0.00010910 0.00029085 0.00029743 5 0.00020459 0.00006673 0.00027893 6 -0.00018429 -0.00009999 0.00000355 7 0.00004345 0.00029399 0.00046411 8 -0.00000471 -0.00012692 0.00000646 9 -0.00024666 -0.00031782 0.00011028 10 -0.00013053 -0.00000610 -0.00015696 11 -0.00011321 -0.00013004 -0.00042448 12 0.00001379 -0.00012129 -0.00002802 13 0.00059018 -0.00050283 -0.00084724 14 0.00019618 -0.00019653 -0.00012888 15 0.00007265 -0.00000374 0.00008083 16 -0.00033386 0.00018831 -0.00032643 17 0.00007588 0.00034626 0.00012293 18 -0.00006567 0.00000185 -0.00028266 19 0.00011647 0.00021209 -0.00015951 20 0.00015940 0.00023589 -0.00019071 21 -0.00027945 0.00008558 0.00006999 22 0.00006965 -0.00023183 -0.00016860 23 0.00013267 -0.00002347 0.00008479 24 0.00011170 0.00010338 -0.00000470 25 0.00015249 0.00007735 0.00032058 26 -0.00013103 -0.00002446 0.00008887 27 0.00003315 -0.00018685 -0.00020704 28 0.00008545 -0.00007211 0.00007329 29 -0.00009878 -0.00000965 0.00009071 30 -0.00012452 0.00003202 -0.00005202 31 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0.00006622 -0.00005836 0.00032607 85 -0.00015316 0.00020567 -0.00011999 86 -0.00030184 -0.00000663 0.00031280 Difference Gradient: (RMS * DE: 0.006393) 1 -0.00059821 0.00089361 0.00065510 2 -0.00112903 0.00252320 0.00106603 3 -0.00066938 0.00019819 0.00069426 4 0.00010033 0.00006044 -0.00028769 5 0.00006503 -0.00000198 -0.00005484 6 -0.00003642 0.00006014 -0.00006882 7 0.00102044 -0.00035171 0.00154893 8 -0.00009718 -0.00013868 0.00036009 9 -0.00016047 -0.00024093 -0.00027765 10 -0.00000600 -0.00003145 -0.00001194 11 0.00051669 0.00001647 -0.00065118 12 0.00004091 -0.00006817 0.00005041 13 0.00216295 -0.00048071 0.00247694 14 -0.00006032 0.00008429 0.00004168 15 -0.00023523 -0.00042326 0.00005799 16 0.00127213 -0.00161750 -0.00653324 17 0.00651865 0.00643737 0.00189116 18 -0.00140252 0.00357991 0.00308409 19 -0.00030373 -0.00001605 0.00124812 20 -0.03980764 -0.03113254 0.02096383 21 0.00046938 -0.00045158 -0.00036020 22 -0.00013506 0.00031097 0.00015598 23 0.00002411 -0.00006266 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0.00018883 -0.00032432 17 0.00007377 0.00034418 0.00012232 18 -0.00006522 0.00000070 -0.00028366 19 0.00011656 0.00021210 -0.00015991 20 0.00017227 0.00024596 -0.00019749 21 -0.00027960 0.00008572 0.00007010 22 0.00006969 -0.00023194 -0.00016865 23 0.00013266 -0.00002345 0.00008479 24 0.00011168 0.00010340 -0.00000469 25 0.00015248 0.00007736 0.00032060 26 -0.00013114 -0.00002425 0.00008921 27 0.00003315 -0.00018685 -0.00020707 28 0.00008545 -0.00007211 0.00007321 29 -0.00009879 -0.00000967 0.00009072 30 -0.00012452 0.00003202 -0.00005202 31 0.00015565 0.00001955 0.00023596 32 0.00031797 -0.00009349 -0.00009025 33 -0.00002470 0.00013642 -0.00008629 34 -0.00022350 -0.00006753 -0.00006750 35 0.00005811 0.00020019 -0.00026407 36 -0.00009171 0.00006649 -0.00027488 37 0.00021674 -0.00006588 -0.00001339 38 -0.00006002 -0.00009175 0.00023039 39 0.00000770 -0.00005934 0.00015295 40 -0.00025629 -0.00005778 0.00002749 41 -0.00020169 -0.00014091 0.00003370 42 -0.00009952 0.00022514 0.00018066 43 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2.7956679 7 -1.2125254 0.2169315 3.2677285 7 -1.7318150 4.4865551 -1.3725407 7 -1.7193344 -0.7403894 -2.9828953 7 -2.0482118 3.6039587 0.5541771 7 -1.7721708 4.7309600 -0.0440408 7 -0.6196554 -0.9050978 -2.2287809 7 -0.8393868 -0.3004692 -1.0915995 7 -0.4711146 0.9806064 1.4371824 7 -0.1012945 0.5992546 2.6374659 29 0.8539474 1.2877539 -0.0714810 8 -3.9399781 0.9680545 0.1341519 6 -4.6869739 1.9731218 0.8271221 1 -4.7787853 2.8902857 0.2334061 1 -5.6803284 1.5440287 0.9812794 1 -4.2466215 2.2254293 1.7986224 6 -1.6477766 -1.0203496 -4.4235847 1 -0.8999050 -1.8074913 -4.5444306 1 -2.6183225 -1.4018486 -4.7474412 6 -1.3966055 5.5573095 -2.3107193 1 -2.1893406 5.6148076 -3.0618017 1 -1.4237726 6.4777191 -1.7195795 6 -1.1419930 -0.3382944 4.6274292 1 -0.1511192 -0.0708045 5.0018511 1 -1.8939598 0.1732013 5.2322226 6 -1.2680704 0.2538030 -5.1576353 6 -0.0694221 0.9106319 -4.8370859 6 -2.1378106 0.8244870 -6.0920485 6 0.2417736 2.1316827 -5.4343896 1 0.6117260 0.4780070 -4.1091816 6 -1.8170044 2.0417605 -6.7025029 1 -3.0705530 0.3221328 -6.3369190 6 -0.6324713 2.7009081 -6.3678656 1 1.1579966 2.6463585 -5.1605689 1 -2.4996839 2.4774831 -7.4275300 1 -0.3894448 3.6553849 -6.8259711 6 -1.3615706 -1.8361763 4.6203545 6 -2.4671789 -2.3943448 5.2702762 6 -0.4653644 -2.6729455 3.9401905 6 -2.6740545 -3.7770477 5.2484163 1 -3.1661351 -1.7468134 5.7941728 6 -0.6742539 -4.0515219 3.9141730 1 0.3912340 -2.2404791 3.4281796 6 -1.7786566 -4.6068730 4.5707094 1 -3.5356051 -4.2020194 5.7567560 1 0.0249838 -4.6931248 3.3847048 1 -1.9387979 -5.6817331 4.5519695 6 -0.0430749 5.3668713 -2.9657442 6 0.1421126 5.7749380 -4.2918870 6 1.0357173 4.8278107 -2.2546316 6 1.3963192 5.6598038 -4.8970693 1 -0.6964359 6.1828524 -4.8515730 6 2.2859708 4.7037810 -2.8621405 1 0.9077466 4.4952222 -1.2284579 6 2.4711312 5.1225019 -4.1829248 1 1.5295501 5.9790367 -5.9274110 1 3.1108298 4.2777239 -2.3007871 1 3.4452763 5.0217428 -4.6529577 7 1.7922790 1.2794693 -1.6188312 16 3.2290061 0.5977478 -1.8262698 8 3.7422981 -0.1874898 -0.6858076 8 2.9052971 -0.1026407 -3.1065010 6 4.4922157 1.8039974 -2.2296206 6 5.2635871 2.3763122 -1.2143000 6 4.6498803 2.2028260 -3.5584205 6 6.1896835 3.3653773 -1.5401406 1 5.1384673 2.0521723 -0.1876322 6 5.5925696 3.1829423 -3.8679267 1 4.0485027 1.7471210 -4.3369585 6 6.3692894 3.7859879 -2.8681406 1 6.7863532 3.8166938 -0.7512499 1 5.7258131 3.4826502 -4.9039207 6 7.3618619 4.8721421 -3.2030044 1 8.3028273 4.7346303 -2.6578784 1 7.5872888 4.8954830 -4.2741131 1 6.9690102 5.8593075 -2.9242519 17 2.2993587 2.8484912 0.6422500 Energy of First State: -3219.9937536200 Energy of Second State: -3219.9937610900 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000815 (0.000700) NO RMS Gradient El.: 0.000212 (0.000500) YES Max Change of X: 0.003218 (0.004000) YES RMS Change of X: 0.000854 (0.002500) YES Difference in E: 0.000007 (0.000050) YES Overall Effective Gradient: 1 -0.00047472 -0.00014444 -0.00018001 2 0.00019132 0.00044156 0.00017477 3 0.00030472 -0.00007710 0.00013656 4 -0.00036423 0.00011515 -0.00008395 5 0.00024670 -0.00012012 0.00009225 6 -0.00013699 0.00001753 0.00022051 7 0.00032227 -0.00045401 -0.00050949 8 -0.00019626 0.00000772 0.00004284 9 -0.00024058 0.00001138 -0.00008453 10 -0.00038961 -0.00018239 -0.00002439 11 0.00038134 -0.00034404 -0.00003298 12 -0.00003884 -0.00002508 -0.00001352 13 0.00000399 -0.00002956 -0.00008325 14 0.00028991 0.00021494 0.00005782 15 0.00014214 -0.00021771 0.00000921 16 -0.00002442 -0.00008259 -0.00063397 17 0.00013605 0.00028930 0.00020440 18 -0.00018068 -0.00010474 0.00008005 19 -0.00008368 0.00031646 -0.00046723 20 -0.00011781 -0.00005136 -0.00012674 21 0.00027679 -0.00019077 -0.00014609 22 0.00024174 0.00007616 -0.00026500 23 0.00006596 -0.00001806 0.00019539 24 -0.00011951 0.00007443 0.00007594 25 0.00012702 0.00005005 0.00030297 26 0.00032689 -0.00008455 0.00004153 27 -0.00020470 0.00004196 -0.00019233 28 0.00008957 -0.00000179 0.00008743 29 0.00002910 -0.00004777 0.00000460 30 -0.00009959 0.00004251 -0.00003394 31 0.00018238 0.00011757 0.00017284 32 -0.00040081 0.00020315 -0.00008524 33 0.00021907 0.00005146 -0.00005882 34 -0.00005655 -0.00015364 -0.00019312 35 0.00025389 -0.00004766 -0.00001446 36 -0.00040487 0.00000416 -0.00034657 37 -0.00004989 0.00005987 -0.00019519 38 0.00009762 -0.00010044 0.00034165 39 -0.00006106 -0.00005178 0.00004665 40 0.00021078 -0.00004144 0.00029117 41 0.00003212 -0.00006798 0.00007443 42 -0.00032912 0.00020912 -0.00015345 43 -0.00015350 -0.00003996 0.00007213 44 -0.00005556 0.00008285 -0.00008609 45 0.00003562 -0.00030304 0.00019678 46 0.00041110 0.00030146 0.00013709 47 -0.00029053 0.00001062 0.00012957 48 -0.00020355 -0.00016577 0.00004832 49 0.00004565 -0.00002193 -0.00035845 50 0.00012323 0.00006151 -0.00011913 51 -0.00006042 0.00029542 -0.00017074 52 -0.00001298 -0.00004527 0.00004443 53 -0.00010032 0.00007431 0.00022879 54 -0.00021838 0.00000522 0.00000473 55 0.00003665 -0.00003066 -0.00007391 56 0.00006247 -0.00025993 0.00011443 57 -0.00000419 0.00002060 0.00014969 58 -0.00026801 0.00002028 0.00015731 59 -0.00000106 -0.00015868 0.00005234 60 0.00004612 0.00003950 -0.00017994 61 -0.00003621 0.00004092 0.00005546 62 -0.00037562 0.00004404 -0.00025768 63 0.00029644 -0.00015387 0.00033514 64 0.00010530 -0.00004953 0.00018722 65 0.00004445 -0.00006329 0.00016292 66 -0.00008973 0.00017081 0.00019871 67 0.00006580 0.00001514 -0.00020943 68 0.00081490 -0.00019991 0.00002639 69 -0.00000924 0.00036405 -0.00009257 70 -0.00023317 0.00002672 0.00055393 71 -0.00026816 -0.00035000 -0.00010460 72 0.00021468 0.00032882 0.00034586 73 0.00018705 0.00006791 -0.00031552 74 -0.00010883 -0.00046122 -0.00067628 75 -0.00012908 -0.00018878 0.00025439 76 0.00005096 0.00003341 -0.00004076 77 -0.00012210 0.00029894 -0.00007083 78 -0.00011977 0.00020945 0.00025455 79 0.00052207 0.00002231 0.00001363 80 -0.00035311 0.00018910 -0.00006651 81 -0.00012790 -0.00037229 0.00056975 82 -0.00003449 -0.00015545 -0.00043748 83 0.00003658 -0.00001119 -0.00023335 84 0.00018264 0.00008871 0.00016937 85 -0.00004085 0.00028365 -0.00006176 86 -0.00006244 0.00022960 0.00036337 Difference Gradient: (RMS * DE: 0.006389) 1 -0.00060320 0.00089624 0.00065240 2 -0.00112831 0.00252294 0.00107029 3 -0.00067240 0.00020273 0.00068479 4 0.00010188 0.00005827 -0.00028673 5 0.00006589 -0.00000098 -0.00005594 6 -0.00003630 0.00006030 -0.00006921 7 0.00102111 -0.00035415 0.00154824 8 -0.00009696 -0.00013798 0.00036066 9 -0.00015595 -0.00024080 -0.00027966 10 -0.00000615 -0.00003115 -0.00001280 11 0.00052464 0.00002114 -0.00066219 12 0.00004021 -0.00006977 0.00005104 13 0.00216341 -0.00047950 0.00248301 14 -0.00005924 0.00008442 0.00004246 15 -0.00023537 -0.00042402 0.00005811 16 0.00127165 -0.00161495 -0.00652646 17 0.00652082 0.00644204 0.00188496 18 -0.00138939 0.00359528 0.00308468 19 -0.00029936 -0.00001652 0.00125598 20 -0.03973557 -0.03113340 0.02091410 21 0.00047282 -0.00045284 -0.00035989 22 -0.00013630 0.00031231 0.00015655 23 0.00002430 -0.00006294 -0.00000414 24 0.00005737 -0.00004459 -0.00003632 25 0.00000632 -0.00003809 -0.00005461 26 0.00033645 -0.00065199 -0.00105407 27 -0.00001800 0.00000948 0.00008365 28 0.00000456 0.00000297 0.00023119 29 0.00002779 0.00005524 -0.00004298 30 -0.00000927 -0.00000540 0.00000647 31 0.00002228 -0.00002300 0.00000539 32 0.00008611 -0.00013898 0.00013604 33 -0.00001107 0.00002710 -0.00003175 34 -0.00000969 0.00004298 -0.00008276 35 -0.00005705 0.00035107 0.00008478 36 0.00007877 -0.00033702 0.00049663 37 -0.00027015 0.00001206 -0.00003370 38 -0.00011574 0.00000243 -0.00014114 39 0.00083499 0.00007354 0.00007586 40 -0.00009781 -0.00014808 -0.00001245 41 -0.00002190 0.00003340 -0.00001178 42 0.00011905 -0.00001658 0.00011010 43 -0.00002425 -0.00004228 0.00003164 44 0.00000725 -0.00002907 0.00000105 45 -0.00000973 -0.00000106 -0.00001565 46 -0.00001826 -0.00002187 -0.00003140 47 -0.00001342 0.00001187 0.00000470 48 -0.00001461 0.00001315 -0.00001983 49 0.00000364 0.00000218 -0.00000500 50 0.00000715 -0.00000272 0.00000178 51 -0.00000918 -0.00001079 -0.00001343 52 0.00003131 0.00000347 0.00002866 53 0.00000000 -0.00000253 -0.00000712 54 0.00000491 0.00000305 0.00000227 55 0.00000649 -0.00000479 0.00000950 56 0.00000321 0.00000134 0.00000390 57 0.00000381 0.00006835 -0.00040930 58 -0.00020255 -0.00001835 0.00016668 59 -0.00027126 -0.00033474 0.00041763 60 0.00021917 -0.00004869 -0.00003378 61 0.00001350 0.00001772 -0.00002651 62 -0.00001338 -0.00026113 -0.00005622 63 0.00048590 -0.00022206 0.00036333 64 -0.00004577 -0.00002465 -0.00015768 65 0.00000180 0.00000517 0.00000638 66 -0.00012210 0.00018664 0.00026041 67 0.00000314 0.00004594 -0.00006925 68 -0.00697835 0.04461792 -0.01905273 69 0.02125129 -0.03009567 -0.03668855 70 -0.00076141 -0.00191862 0.00422118 71 0.01726982 -0.02070876 -0.00116965 72 -0.01136780 0.00779809 0.00532844 73 0.00181401 0.00253757 0.00233208 74 -0.00178504 0.00062082 -0.00276980 75 -0.00011018 -0.00300740 0.00268090 76 -0.00117901 0.00076031 -0.00000776 77 0.00053578 -0.00219761 -0.00132869 78 -0.00104481 0.00038430 0.00044415 79 0.00014859 0.00085384 -0.00113639 80 -0.00004100 -0.00030490 -0.00014744 81 -0.00006139 -0.00023058 0.00022508 82 -0.00035042 -0.00030973 -0.00038547 83 -0.00031610 -0.00019075 0.00020875 84 -0.00021945 -0.00008530 0.00011843 85 -0.00024784 -0.00020542 0.00024689 86 0.01478129 0.02396454 0.02070907 Parallel Gradient: (RMS: 0.000212) 1 -0.00047409 -0.00014538 -0.00018069 2 0.00019250 0.00043892 0.00017365 3 0.00030542 -0.00007731 0.00013584 4 -0.00036434 0.00011509 -0.00008365 5 0.00024663 -0.00012012 0.00009231 6 -0.00013696 0.00001747 0.00022058 7 0.00032120 -0.00045364 -0.00051111 8 -0.00019615 0.00000786 0.00004246 9 -0.00024042 0.00001163 -0.00008424 10 -0.00038960 -0.00018235 -0.00002437 11 0.00038079 -0.00034407 -0.00003228 12 -0.00003888 -0.00002500 -0.00001358 13 0.00000173 -0.00002906 -0.00008584 14 0.00028997 0.00021485 0.00005778 15 0.00014238 -0.00021726 0.00000915 16 -0.00002575 -0.00008090 -0.00062715 17 0.00012924 0.00028256 0.00020243 18 -0.00017922 -0.00010850 0.00007682 19 -0.00008336 0.00031648 -0.00046854 20 -0.00007626 -0.00001881 -0.00014861 21 0.00027629 -0.00019030 -0.00014571 22 0.00024188 0.00007583 -0.00026516 23 0.00006594 -0.00001799 0.00019540 24 -0.00011957 0.00007448 0.00007597 25 0.00012702 0.00005009 0.00030303 26 0.00032654 -0.00008387 0.00004263 27 -0.00020468 0.00004195 -0.00019242 28 0.00008957 -0.00000180 0.00008719 29 0.00002907 -0.00004783 0.00000464 30 -0.00009958 0.00004252 -0.00003395 31 0.00018235 0.00011759 0.00017283 32 -0.00040090 0.00020330 -0.00008538 33 0.00021908 0.00005143 -0.00005879 34 -0.00005654 -0.00015369 -0.00019303 35 0.00025395 -0.00004803 -0.00001455 36 -0.00040495 0.00000452 -0.00034709 37 -0.00004960 0.00005986 -0.00019516 38 0.00009774 -0.00010044 0.00034180 39 -0.00006193 -0.00005186 0.00004657 40 0.00021088 -0.00004128 0.00029118 41 0.00003214 -0.00006802 0.00007444 42 -0.00032924 0.00020914 -0.00015357 43 -0.00015347 -0.00003991 0.00007210 44 -0.00005557 0.00008288 -0.00008609 45 0.00003563 -0.00030304 0.00019680 46 0.00041112 0.00030148 0.00013712 47 -0.00029051 0.00001061 0.00012956 48 -0.00020353 -0.00016579 0.00004834 49 0.00004565 -0.00002194 -0.00035844 50 0.00012322 0.00006152 -0.00011913 51 -0.00006041 0.00029543 -0.00017073 52 -0.00001301 -0.00004528 0.00004440 53 -0.00010032 0.00007431 0.00022880 54 -0.00021838 0.00000522 0.00000473 55 0.00003664 -0.00003066 -0.00007392 56 0.00006247 -0.00025993 0.00011442 57 -0.00000419 0.00002053 0.00015012 58 -0.00026780 0.00002030 0.00015714 59 -0.00000078 -0.00015833 0.00005191 60 0.00004589 0.00003955 -0.00017991 61 -0.00003623 0.00004090 0.00005548 62 -0.00037560 0.00004431 -0.00025762 63 0.00029593 -0.00015364 0.00033476 64 0.00010535 -0.00004950 0.00018739 65 0.00004445 -0.00006329 0.00016292 66 -0.00008960 0.00017061 0.00019844 67 0.00006579 0.00001509 -0.00020936 68 0.00082220 -0.00024657 0.00004632 69 -0.00003146 0.00039553 -0.00005420 70 -0.00023237 0.00002872 0.00054951 71 -0.00028622 -0.00032834 -0.00010337 72 0.00022656 0.00032066 0.00034029 73 0.00018515 0.00006526 -0.00031795 74 -0.00010697 -0.00046187 -0.00067338 75 -0.00012896 -0.00018563 0.00025159 76 0.00005219 0.00003261 -0.00004075 77 -0.00012266 0.00030124 -0.00006944 78 -0.00011868 0.00020905 0.00025409 79 0.00052192 0.00002142 0.00001482 80 -0.00035307 0.00018942 -0.00006636 81 -0.00012784 -0.00037205 0.00056952 82 -0.00003412 -0.00015512 -0.00043708 83 0.00003691 -0.00001099 -0.00023357 84 0.00018287 0.00008880 0.00016924 85 -0.00004059 0.00028386 -0.00006202 86 -0.00007790 0.00020454 0.00034171 Geometry at Step 47 6 -2.5360212 1.1916094 -0.0004983 6 -2.0765859 0.2672019 -1.1074300 6 -1.8185549 0.8411711 1.2901944 6 -2.1850866 2.6198323 -0.3849495 6 -1.9750186 3.1818988 -1.6304964 1 -1.9532860 2.7757551 -2.6291324 6 -2.6586198 -0.0110955 -2.3259175 1 -3.6058844 0.2576227 -2.7660501 6 -2.3047781 0.3371448 2.4724978 1 -3.2965435 0.0649723 2.7966735 7 -1.2115641 0.2178778 3.2681327 7 -1.7324824 4.4866197 -1.3739316 7 -1.7207266 -0.7403961 -2.9825508 7 -2.0483035 3.6047540 0.5532778 7 -1.7721869 4.7316369 -0.0455884 7 -0.6204774 -0.9054592 -2.2285517 7 -0.8399758 -0.3007109 -1.0917030 7 -0.4705220 0.9816545 1.4375571 7 -0.1004691 0.6000130 2.6378965 29 0.8539377 1.2875115 -0.0716412 8 -3.9397631 0.9681106 0.1349304 6 -4.6868050 1.9730500 0.8282663 1 -4.7789521 2.8903154 0.2344134 1 -5.6799105 1.5437956 0.9826943 1 -4.2460727 2.2252813 1.7991598 6 -1.6494466 -1.0198028 -4.4233446 1 -0.9022479 -1.8076758 -4.5445158 1 -2.6203152 -1.4002005 -4.7474077 6 -1.3972545 5.5568035 -2.3127035 1 -2.1895243 5.6132420 -3.0642873 1 -1.4252352 6.4777868 -1.7227979 6 -1.1407049 -0.3383585 4.6275975 1 -0.1495363 -0.0719011 5.0016330 1 -1.8920438 0.1733637 5.2329676 6 -1.2688407 0.2540411 -5.1572833 6 -0.0701179 0.9106252 -4.8359546 6 -2.1373901 0.8247733 -6.0925157 6 0.2419085 2.1314907 -5.4333912 1 0.6104327 0.4777087 -4.1079512 6 -1.8160069 2.0418366 -6.7032931 1 -3.0698963 0.3224992 -6.3385375 6 -0.6313235 2.7006140 -6.3675377 1 1.1580661 2.6461022 -5.1587739 1 -2.4979570 2.4776257 -7.4287095 1 -0.3882713 3.6554134 -6.8251700 6 -1.3610241 -1.8362757 4.6197337 6 -2.4661696 -2.3943597 5.2701116 6 -0.4647237 -2.6731272 3.9395431 6 -2.6731366 -3.7769549 5.2486840 1 -3.1647539 -1.7468927 5.7947425 6 -0.6737758 -4.0519404 3.9139470 1 0.3920387 -2.2409181 3.4278998 6 -1.7778812 -4.6070603 4.5709147 1 -3.5344665 -4.2016858 5.7575177 1 0.0253194 -4.6938871 3.3846857 1 -1.9388402 -5.6817618 4.5520497 6 -0.0434516 5.3664552 -2.9669826 6 0.1421750 5.7744291 -4.2930378 6 1.0351151 4.8277219 -2.2551351 6 1.3966324 5.6598105 -4.8973097 1 -0.6963410 6.1816803 -4.8534633 6 2.2858772 4.7041310 -2.8619769 1 0.9066341 4.4953731 -1.2290392 6 2.4713587 5.1231011 -4.1827184 1 1.5302212 5.9790994 -5.9276545 1 3.1106176 4.2784700 -2.3004135 1 3.4458021 5.0232896 -4.6522484 7 1.7916630 1.2786586 -1.6195058 16 3.2284820 0.5966237 -1.8272230 8 3.7421514 -0.1897443 -0.6877433 8 2.9042553 -0.1021665 -3.1079043 6 4.4915546 1.8035030 -2.2299444 6 5.2623605 2.3756463 -1.2137276 6 4.6494727 2.2031723 -3.5582569 6 6.1887590 3.3651073 -1.5390970 1 5.1369117 2.0514864 -0.1870908 6 5.5923718 3.1832371 -3.8672864 1 4.0486094 1.7468645 -4.3373777 6 6.3685420 3.7863119 -2.8670369 1 6.7848215 3.8166255 -0.7495895 1 5.7249056 3.4835075 -4.9036647 6 7.3622831 4.8719747 -3.2016230 1 8.3028179 4.7341119 -2.6558848 1 7.5883668 4.8951893 -4.2731996 1 6.9703935 5.8593912 -2.9232940 17 2.3008413 2.8490401 0.6400807 Energy of First State: -3219.9937590800 Energy of Second State: -3219.9937650600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000568 (0.000700) YES RMS Gradient El.: 0.000171 (0.000500) YES Max Change of X: 0.003797 (0.004000) YES RMS Change of X: 0.001037 (0.002500) YES Difference in E: 0.000006 (0.000050) YES Overall Effective Gradient: 1 -0.00015945 0.00006166 -0.00012569 2 0.00015330 0.00014596 -0.00038587 3 0.00013201 -0.00014595 0.00011735 4 -0.00041289 -0.00011612 -0.00013043 5 0.00009963 -0.00014344 0.00006465 6 -0.00008561 0.00002110 0.00021403 7 -0.00015662 -0.00018687 -0.00025455 8 -0.00001424 -0.00003853 0.00011107 9 -0.00021781 0.00005795 0.00006838 10 -0.00021856 -0.00020301 -0.00002877 11 0.00035372 -0.00010338 -0.00035309 12 -0.00000679 0.00006119 -0.00005175 13 -0.00023264 0.00003481 -0.00015275 14 0.00013649 0.00002493 0.00019274 15 0.00032965 0.00012714 -0.00014517 16 0.00054005 -0.00011200 -0.00004532 17 0.00002269 0.00013711 -0.00023272 18 -0.00016046 0.00004841 -0.00001357 19 -0.00010359 0.00009267 -0.00007111 20 -0.00014250 -0.00011744 -0.00017279 21 0.00021020 -0.00030583 -0.00021321 22 0.00018415 -0.00000169 0.00036974 23 0.00006308 0.00015819 0.00006457 24 0.00001370 0.00013103 0.00004553 25 -0.00002216 -0.00007970 -0.00013342 26 0.00025906 0.00009229 0.00003884 27 -0.00012212 -0.00004031 -0.00019314 28 0.00013275 0.00007090 0.00006522 29 0.00008774 0.00010501 0.00017292 30 -0.00002850 0.00005688 -0.00000351 31 0.00017884 0.00000290 -0.00000667 32 -0.00022804 0.00028603 0.00012286 33 0.00010685 -0.00002066 -0.00009585 34 -0.00004496 -0.00010878 -0.00022015 35 -0.00017011 -0.00021323 -0.00020472 36 -0.00016718 -0.00002989 -0.00006365 37 0.00027483 -0.00008474 0.00020469 38 -0.00014736 0.00006326 0.00004012 39 -0.00019388 -0.00000515 -0.00013941 40 -0.00033027 0.00011590 -0.00020714 41 0.00004170 -0.00006084 0.00000488 42 0.00022144 -0.00007017 0.00021722 43 -0.00003651 0.00003814 0.00012301 44 0.00005639 0.00001828 0.00005463 45 -0.00003185 -0.00017962 0.00017635 46 -0.00006366 0.00014439 0.00027342 47 0.00002123 -0.00006442 -0.00012135 48 0.00014624 0.00019135 -0.00017832 49 -0.00009143 0.00013765 -0.00026487 50 0.00007147 0.00007719 -0.00002480 51 -0.00026125 -0.00003124 -0.00010649 52 -0.00011905 -0.00011859 0.00016862 53 0.00027301 -0.00004624 0.00017116 54 -0.00018397 0.00003957 -0.00000308 55 0.00002148 -0.00008280 -0.00005244 56 -0.00004470 -0.00019982 0.00009096 57 -0.00009727 0.00008731 -0.00000731 58 0.00001236 -0.00000143 0.00013313 59 -0.00011878 -0.00023943 0.00030414 60 -0.00015666 -0.00002521 0.00016929 61 -0.00013589 0.00006761 -0.00005021 62 -0.00004131 -0.00009216 -0.00007842 63 0.00029571 -0.00010676 0.00024583 64 0.00004670 -0.00000775 -0.00001038 65 0.00002649 -0.00003682 0.00009600 66 -0.00019907 0.00023634 0.00007642 67 0.00002836 0.00006061 -0.00018791 68 0.00056752 -0.00026608 -0.00007545 69 -0.00005187 -0.00013353 -0.00010810 70 -0.00016840 0.00000001 0.00052679 71 -0.00022281 0.00007803 0.00028737 72 0.00012600 0.00024827 -0.00044319 73 -0.00010496 -0.00027243 0.00017785 74 0.00007557 -0.00006094 -0.00010964 75 0.00023317 -0.00002747 0.00011153 76 0.00007264 0.00007088 0.00003290 77 0.00002814 0.00000736 0.00037106 78 -0.00035822 -0.00008942 -0.00007760 79 0.00014213 0.00003901 0.00005835 80 -0.00025733 0.00032114 0.00015036 81 -0.00022351 -0.00023994 -0.00000175 82 0.00000631 0.00011199 0.00017107 83 0.00001387 0.00008988 -0.00019958 84 0.00032943 0.00016842 -0.00054476 85 0.00014313 0.00006381 -0.00012556 86 0.00005503 0.00031730 0.00033061 Difference Gradient: (RMS * DE: 0.006389) 1 -0.00060442 0.00089728 0.00065156 2 -0.00112644 0.00252150 0.00107241 3 -0.00067413 0.00020472 0.00068104 4 0.00010292 0.00005679 -0.00028608 5 0.00006600 -0.00000071 -0.00005591 6 -0.00003636 0.00006009 -0.00006964 7 0.00102184 -0.00035567 0.00154614 8 -0.00009695 -0.00013743 0.00036027 9 -0.00015441 -0.00024069 -0.00028044 10 -0.00000624 -0.00003110 -0.00001309 11 0.00052785 0.00002238 -0.00066582 12 0.00004008 -0.00007003 0.00005143 13 0.00216224 -0.00047801 0.00248552 14 -0.00005883 0.00008361 0.00004239 15 -0.00023505 -0.00042367 0.00005793 16 0.00127054 -0.00161846 -0.00652933 17 0.00652303 0.00644825 0.00188473 18 -0.00138188 0.00359693 0.00307892 19 -0.00029813 -0.00001656 0.00125714 20 -0.03967048 -0.03108478 0.02092039 21 0.00047365 -0.00045326 -0.00035980 22 -0.00013657 0.00031263 0.00015658 23 0.00002437 -0.00006307 -0.00000411 24 0.00005745 -0.00004463 -0.00003637 25 0.00000628 -0.00003805 -0.00005449 26 0.00033710 -0.00065240 -0.00105479 27 -0.00001813 0.00000948 0.00008388 28 0.00000449 0.00000290 0.00023136 29 0.00002786 0.00005555 -0.00004350 30 -0.00000938 -0.00000542 0.00000655 31 0.00002216 -0.00002300 0.00000548 32 0.00008654 -0.00013967 0.00013713 33 -0.00001110 0.00002721 -0.00003169 34 -0.00000968 0.00004324 -0.00008307 35 -0.00005672 0.00035186 0.00008412 36 0.00007797 -0.00033844 0.00049695 37 -0.00027057 0.00001190 -0.00003385 38 -0.00011638 0.00000199 -0.00014100 39 0.00083749 0.00007401 0.00007481 40 -0.00009777 -0.00014818 -0.00001255 41 -0.00002190 0.00003354 -0.00001187 42 0.00011890 -0.00001624 0.00011031 43 -0.00002401 -0.00004220 0.00003143 44 0.00000725 -0.00002907 0.00000101 45 -0.00000970 -0.00000108 -0.00001572 46 -0.00001826 -0.00002205 -0.00003176 47 -0.00001353 0.00001213 0.00000475 48 -0.00001467 0.00001319 -0.00001980 49 0.00000367 0.00000218 -0.00000497 50 0.00000715 -0.00000276 0.00000174 51 -0.00000907 -0.00001074 -0.00001350 52 0.00003142 0.00000336 0.00002869 53 -0.00000003 -0.00000249 -0.00000713 54 0.00000495 0.00000309 0.00000226 55 0.00000647 -0.00000480 0.00000952 56 0.00000323 0.00000137 0.00000391 57 0.00000438 0.00006820 -0.00040905 58 -0.00020259 -0.00001825 0.00016585 59 -0.00027339 -0.00033162 0.00041656 60 0.00021860 -0.00004836 -0.00003400 61 0.00001346 0.00001774 -0.00002655 62 -0.00000931 -0.00025364 -0.00005686 63 0.00048743 -0.00022180 0.00036253 64 -0.00004615 -0.00002436 -0.00015738 65 0.00000169 0.00000514 0.00000629 66 -0.00012307 0.00018586 0.00026025 67 0.00000320 0.00004602 -0.00006904 68 -0.00713209 0.04458872 -0.01890508 69 0.02122568 -0.03013768 -0.03680501 70 -0.00078255 -0.00191402 0.00424677 71 0.01736047 -0.02071360 -0.00119581 72 -0.01134792 0.00780381 0.00533576 73 0.00181139 0.00252723 0.00232639 74 -0.00178436 0.00061795 -0.00276401 75 -0.00011187 -0.00300374 0.00267667 76 -0.00118112 0.00076075 -0.00000811 77 0.00053800 -0.00219167 -0.00132651 78 -0.00104645 0.00038262 0.00044349 79 0.00014926 0.00084715 -0.00113666 80 -0.00004085 -0.00030429 -0.00014734 81 -0.00006153 -0.00023017 0.00022505 82 -0.00035043 -0.00030685 -0.00038510 83 -0.00031596 -0.00019033 0.00020847 84 -0.00021944 -0.00008515 0.00011831 85 -0.00024696 -0.00020454 0.00024615 86 0.01479032 0.02397236 0.02068791 Parallel Gradient: (RMS: 0.000171) 1 -0.00015895 0.00006091 -0.00012623 2 0.00015424 0.00014385 -0.00038677 3 0.00013258 -0.00014612 0.00011678 4 -0.00041298 -0.00011617 -0.00013019 5 0.00009958 -0.00014344 0.00006470 6 -0.00008558 0.00002105 0.00021408 7 -0.00015747 -0.00018657 -0.00025585 8 -0.00001416 -0.00003842 0.00011077 9 -0.00021768 0.00005815 0.00006861 10 -0.00021855 -0.00020299 -0.00002876 11 0.00035327 -0.00010340 -0.00035253 12 -0.00000683 0.00006125 -0.00005179 13 -0.00023445 0.00003522 -0.00015483 14 0.00013654 0.00002486 0.00019271 15 0.00032985 0.00012749 -0.00014522 16 0.00053899 -0.00011064 -0.00003986 17 0.00001722 0.00013171 -0.00023429 18 -0.00015931 0.00004540 -0.00001615 19 -0.00010334 0.00009268 -0.00007216 20 -0.00010929 -0.00009142 -0.00019031 21 0.00020980 -0.00030545 -0.00021290 22 0.00018427 -0.00000195 0.00036961 23 0.00006306 0.00015824 0.00006457 24 0.00001366 0.00013107 0.00004556 25 -0.00002217 -0.00007967 -0.00013338 26 0.00025877 0.00009283 0.00003972 27 -0.00012211 -0.00004032 -0.00019321 28 0.00013275 0.00007090 0.00006502 29 0.00008771 0.00010497 0.00017296 30 -0.00002850 0.00005688 -0.00000351 31 0.00017882 0.00000292 -0.00000668 32 -0.00022812 0.00028614 0.00012275 33 0.00010686 -0.00002068 -0.00009582 34 -0.00004496 -0.00010881 -0.00022008 35 -0.00017006 -0.00021353 -0.00020479 36 -0.00016724 -0.00002960 -0.00006407 37 0.00027506 -0.00008475 0.00020472 38 -0.00014726 0.00006326 0.00004023 39 -0.00019459 -0.00000522 -0.00013947 40 -0.00033019 0.00011602 -0.00020713 41 0.00004172 -0.00006087 0.00000489 42 0.00022134 -0.00007016 0.00021713 43 -0.00003649 0.00003817 0.00012298 44 0.00005639 0.00001830 0.00005463 45 -0.00003185 -0.00017962 0.00017637 46 -0.00006365 0.00014441 0.00027344 47 0.00002124 -0.00006443 -0.00012135 48 0.00014626 0.00019134 -0.00017830 49 -0.00009143 0.00013765 -0.00026486 50 0.00007147 0.00007719 -0.00002480 51 -0.00026125 -0.00003123 -0.00010648 52 -0.00011908 -0.00011859 0.00016859 53 0.00027301 -0.00004624 0.00017117 54 -0.00018397 0.00003956 -0.00000308 55 0.00002148 -0.00008279 -0.00005244 56 -0.00004470 -0.00019982 0.00009096 57 -0.00009727 0.00008725 -0.00000697 58 0.00001253 -0.00000142 0.00013299 59 -0.00011856 -0.00023915 0.00030379 60 -0.00015684 -0.00002517 0.00016931 61 -0.00013590 0.00006760 -0.00005019 62 -0.00004130 -0.00009195 -0.00007838 63 0.00029530 -0.00010658 0.00024553 64 0.00004674 -0.00000773 -0.00001025 65 0.00002649 -0.00003682 0.00009599 66 -0.00019897 0.00023618 0.00007620 67 0.00002835 0.00006057 -0.00018785 68 0.00057350 -0.00030341 -0.00005962 69 -0.00006964 -0.00010830 -0.00007729 70 -0.00016774 0.00000161 0.00052323 71 -0.00023735 0.00009537 0.00028837 72 0.00013550 0.00024174 -0.00044766 73 -0.00010647 -0.00027455 0.00017590 74 0.00007706 -0.00006146 -0.00010733 75 0.00023327 -0.00002496 0.00010929 76 0.00007363 0.00007024 0.00003291 77 0.00002769 0.00000919 0.00037217 78 -0.00035734 -0.00008974 -0.00007797 79 0.00014201 0.00003830 0.00005930 80 -0.00025730 0.00032140 0.00015048 81 -0.00022346 -0.00023975 -0.00000194 82 0.00000660 0.00011224 0.00017139 83 0.00001413 0.00009004 -0.00019976 84 0.00032962 0.00016849 -0.00054486 85 0.00014334 0.00006399 -0.00012577 86 0.00004265 0.00029723 0.00031329 The MECP Optimization has CONVERGED at that geometry !!! Goodbye and fly with us again... Minimum frequency for state A -24.4575 cm^-1 Minimum frequency for state B -60.1842 cm^-1 Sum of electronic and thermal Free Energies for state A -3219.416476 Ha Sum of electronic and thermal Free Energies for state B -3219.41927 Ha Avg sum of electronic and thermal Free Energies for both states -3219.417873 Ha