2018-11-29 15:12:38.083839 Geometry Optimization of an MECP Program: J. N. Harvey, March 1999 version 2, November 2003 easyMECP: J. RG. Pedregal, May 2018 Initial Geometry: 6 -0.3901997 -0.0816697 0.0000000 6 0.0482674 -0.9291497 -1.1778950 6 0.6767133 -0.1259757 1.0800620 6 -0.5162786 1.3393983 -0.5196230 6 -0.6378086 1.7666733 -1.8258200 1 -0.7039127 1.2438593 -2.7671680 6 -0.6840487 -1.7249877 -2.0258570 1 -1.7143466 -2.0428877 -2.0220470 6 0.6203553 -0.5101047 2.3998270 1 -0.1936106 -0.8453727 3.0235620 7 1.8952284 -0.3712217 2.8522160 7 -0.5833626 3.1133313 -1.7457740 7 0.1879763 -2.0690887 -3.0095240 7 -0.4009257 2.4388823 0.2825240 7 -0.4320216 3.5120423 -0.4622650 7 1.3891414 -1.5325077 -2.8163710 7 1.3021783 -0.8387527 -1.7042850 7 1.9721304 0.2110293 0.8289480 7 2.7154603 0.0544743 1.9007240 29 2.8176374 0.2579023 -0.9628480 8 -1.5919946 -0.6636107 0.4795430 6 -2.4535316 0.2000903 1.2345530 1 -2.9488166 0.9304043 0.5847880 1 -3.2028956 -0.4552377 1.6846060 1 -1.9146276 0.7352443 2.0245760 6 -0.1156976 -2.7531607 -4.2805430 1 0.8411614 -3.1118817 -4.6647020 1 -0.7470357 -3.6118937 -4.0464150 6 -0.3368526 4.0445373 -2.8582680 1 -1.1705177 3.9798953 -3.5608630 1 -0.3212677 5.0433723 -2.4160770 6 2.4527184 -0.7636957 4.1636740 1 3.2363253 -0.0382307 4.3908360 1 1.6468604 -0.6521027 4.8904530 6 -0.8002866 -1.7974327 -5.2366300 6 -0.1092087 -0.6790797 -5.7257780 6 -2.1340636 -2.0000027 -5.6060030 6 -0.7494116 0.2240653 -6.5747000 1 0.9264594 -0.5149817 -5.4381950 6 -2.7725386 -1.0972917 -6.4612050 1 -2.6738916 -2.8642137 -5.2265430 6 -2.0827397 0.0158563 -6.9447240 1 -0.2079747 1.0862613 -6.9529960 1 -3.8080407 -1.2630787 -6.7439290 1 -2.5796377 0.7182843 -7.6080920 6 2.9831503 -2.1832877 4.1283210 6 2.2862474 -3.2115237 4.7722250 6 4.1665344 -2.4810097 3.4354740 6 2.7635004 -4.5246297 4.7281610 1 1.3728533 -2.9845317 5.3169130 6 4.6397394 -3.7929897 3.3872410 1 4.7162023 -1.6865517 2.9373080 6 3.9390514 -4.8173107 4.0338690 1 2.2161373 -5.3147587 5.2348640 1 5.5581033 -4.0154557 2.8501820 1 4.3103393 -5.8384557 3.9992100 6 0.9812863 3.6726333 -3.5080350 6 1.0229583 3.1381013 -4.7989630 6 2.1600024 3.7449293 -2.7515000 6 2.2316123 2.6700733 -5.3289970 1 0.1091263 3.0699343 -5.3831870 6 3.3643263 3.2837883 -3.2807660 1 2.1251033 4.1416513 -1.7391530 6 3.4004714 2.7363913 -4.5684650 1 2.2543903 2.2476153 -6.3299360 1 4.2690784 3.3313883 -2.6865130 1 4.3380604 2.3597473 -4.9687370 7 4.2883004 1.3143223 -0.4103410 16 5.2723764 0.7352473 -1.5255910 8 4.1532794 -0.0126017 -2.3290720 8 6.1031324 1.6869603 -2.2700780 6 6.3191444 -0.5521907 -0.8854260 6 5.7399144 -1.7819257 -0.5489240 6 7.6470323 -0.2617077 -0.5655860 6 6.5082813 -2.7246837 0.1212340 1 4.7100814 -1.9949057 -0.8199210 6 8.3944304 -1.2185357 0.1216760 1 8.0887474 0.6910873 -0.8368330 6 7.8375113 -2.4497217 0.4901440 1 6.0690013 -3.6845817 0.3725410 1 9.4255944 -1.0011127 0.3841580 6 8.6229883 -3.4486817 1.2988980 1 8.4994843 -4.4646197 0.9074960 1 9.6898124 -3.2071937 1.3109850 1 8.2716904 -3.4550287 2.3392210 Energy of First State: -2759.6106194100 Energy of Second State: -2759.6106087200 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001735 (0.000700) NO RMS Gradient El.: 0.000436 (0.000500) YES Max Change of X: 0.001214 (0.004000) YES RMS Change of X: 0.000305 (0.002500) YES Difference in E: 0.000011 (0.000050) YES Overall Effective Gradient: 1 0.00052821 -0.00045201 -0.00008841 2 -0.00040680 0.00027924 0.00072835 3 -0.00054696 0.00048768 -0.00014454 4 -0.00010259 -0.00016224 -0.00015359 5 -0.00000757 -0.00028169 0.00031176 6 -0.00000751 0.00004588 0.00013462 7 0.00053031 0.00030488 0.00030992 8 -0.00044460 -0.00024266 -0.00057208 9 -0.00050605 -0.00003726 -0.00034274 10 -0.00121900 0.00044951 -0.00021155 11 0.00087082 -0.00017197 -0.00030866 12 0.00010804 -0.00056708 -0.00021229 13 -0.00003235 -0.00060792 -0.00049859 14 -0.00047899 0.00002848 -0.00015840 15 -0.00037297 0.00064105 0.00014727 16 0.00017566 -0.00034808 -0.00049783 17 0.00049960 0.00003645 -0.00056073 18 0.00017861 0.00036919 -0.00033181 19 0.00033447 -0.00016722 0.00009364 20 0.00038581 0.00038052 -0.00010630 21 -0.00040048 -0.00017688 0.00070882 22 0.00034545 -0.00015117 0.00016425 23 0.00032177 -0.00013639 -0.00026446 24 -0.00027095 -0.00010686 0.00039326 25 0.00016095 0.00064850 0.00040898 26 -0.00010819 -0.00005147 -0.00031573 27 -0.00034642 -0.00038949 0.00006362 28 0.00012394 0.00016050 -0.00019911 29 -0.00014876 -0.00004398 -0.00033699 30 0.00035350 -0.00004084 0.00016239 31 0.00039273 0.00010498 0.00003815 32 0.00027573 0.00102606 0.00077027 33 -0.00009118 0.00003459 0.00053700 34 -0.00027483 -0.00030910 0.00012003 35 0.00011029 0.00002355 -0.00008670 36 -0.00044533 0.00022730 -0.00034913 37 -0.00017700 0.00034597 -0.00036290 38 -0.00002273 -0.00018692 0.00010429 39 0.00006183 -0.00000352 -0.00029957 40 0.00020815 0.00001937 0.00013845 41 -0.00020780 -0.00001037 -0.00026536 42 -0.00002092 -0.00016135 -0.00001643 43 -0.00052272 -0.00027351 0.00019100 44 0.00046377 0.00016679 0.00027080 45 -0.00005825 -0.00020814 0.00009485 46 0.00023229 -0.00067378 0.00018382 47 0.00033157 0.00004486 -0.00038852 48 0.00007572 -0.00062285 -0.00013481 49 0.00035652 -0.00041534 0.00000194 50 0.00018466 -0.00009963 0.00023911 51 -0.00004774 0.00008009 0.00014276 52 0.00043088 -0.00006071 0.00025341 53 -0.00044950 0.00044498 0.00035131 54 -0.00020295 0.00002910 -0.00003920 55 0.00005301 -0.00048024 -0.00009183 56 -0.00000713 -0.00068608 0.00015132 57 0.00063251 0.00010109 -0.00055813 58 -0.00081882 0.00106473 0.00059121 59 -0.00079773 -0.00006187 0.00054355 60 0.00106591 -0.00097071 -0.00029618 61 0.00041848 0.00038780 0.00000680 62 0.00069515 -0.00033429 -0.00044418 63 -0.00023320 0.00006481 0.00033558 64 -0.00070753 0.00045919 0.00047750 65 0.00009775 -0.00011715 0.00033754 66 -0.00056964 -0.00068510 0.00017393 67 0.00057129 -0.00033058 -0.00017023 68 -0.00025203 0.00024776 0.00096019 69 -0.00144296 -0.00010055 0.00074093 70 0.00032387 0.00023507 -0.00009761 71 -0.00001340 -0.00011065 -0.00093658 72 -0.00050989 -0.00004175 -0.00051890 73 0.00126588 -0.00019529 0.00051241 74 0.00037756 0.00008458 -0.00034376 75 0.00012312 -0.00005459 -0.00050341 76 -0.00054876 0.00053199 -0.00095888 77 -0.00073255 -0.00040867 0.00035459 78 0.00073588 -0.00057250 0.00050472 79 0.00063576 0.00052837 -0.00041009 80 0.00057381 0.00173485 -0.00111822 81 -0.00045029 -0.00081199 0.00020718 82 0.00003356 0.00011494 0.00082772 83 -0.00006804 0.00041646 -0.00020648 84 -0.00050276 0.00030499 0.00022039 85 -0.00006895 0.00046630 -0.00010868 Difference Gradient: (RMS * DE: 0.009415) 1 0.00257156 -0.00033256 0.00014441 2 -0.00005962 -0.00140891 -0.00274665 3 0.00489583 0.00014966 0.00687410 4 -0.00033079 -0.00038344 0.00015549 5 -0.00014145 -0.00018034 0.00026954 6 0.00006749 -0.00000049 0.00010014 7 -0.00132395 -0.00030080 -0.00003580 8 0.00006469 -0.00016219 -0.00017317 9 -0.00155162 -0.00103605 0.00142237 10 0.00056559 -0.00021152 0.00057992 11 -0.00118413 -0.00321011 0.00762360 12 0.00001383 0.00044485 -0.00039643 13 -0.00241222 -0.00242186 -0.00164999 14 -0.00019149 -0.00001280 -0.00027184 15 0.00013464 0.00066368 -0.00005152 16 -0.00227190 -0.00036556 -0.00014816 17 -0.00148448 0.00012174 -0.00267250 18 -0.01409028 -0.00107354 0.00789899 19 -0.00337218 0.00107560 -0.00142648 20 -0.04208160 -0.01415448 0.00501735 21 -0.00176291 0.00038817 0.00039558 22 0.00069340 -0.00069301 -0.00043808 23 -0.00011808 0.00012889 0.00000643 24 -0.00014566 0.00004789 0.00008969 25 0.00002338 0.00007347 0.00006063 26 -0.00012961 0.00041145 0.00136254 27 0.00001507 0.00002902 -0.00010617 28 -0.00008683 -0.00011211 -0.00034333 29 -0.00009196 -0.00023639 0.00040508 30 0.00006375 0.00001829 -0.00007686 31 0.00002973 0.00004393 -0.00005047 32 -0.00166763 0.00028715 -0.00160113 33 0.00015117 -0.00004889 0.00018171 34 0.00028280 -0.00020800 0.00045761 35 0.00003869 -0.00033371 -0.00006472 36 0.00002147 0.00002324 -0.00005783 37 0.00008220 0.00014336 -0.00013741 38 -0.00007676 -0.00003850 0.00000273 39 -0.00005105 -0.00004747 0.00009403 40 -0.00003972 0.00002364 0.00001722 41 0.00000591 -0.00001444 0.00000887 42 -0.00000902 0.00004812 -0.00003726 43 0.00001168 0.00002746 -0.00001643 44 -0.00003481 0.00001584 -0.00001516 45 -0.00002059 0.00001319 -0.00002027 46 0.00000725 0.00030574 0.00046990 47 0.00035711 -0.00008110 -0.00007447 48 -0.00012223 -0.00032152 0.00016129 49 0.00000880 -0.00002949 -0.00007815 50 0.00001505 0.00003762 -0.00002040 51 -0.00007647 -0.00000136 0.00001466 52 -0.00012297 0.00008545 0.00010654 53 0.00007421 -0.00010162 -0.00001455 54 0.00000707 -0.00004230 -0.00001266 55 0.00005978 -0.00011700 -0.00002467 56 0.00000633 -0.00001564 0.00000241 57 -0.00049565 -0.00002024 -0.00042350 58 -0.00009461 0.00034964 0.00060423 59 -0.00002094 -0.00023450 0.00087510 60 0.00080422 0.00016834 0.00017450 61 0.00002814 -0.00004104 0.00006479 62 -0.00081400 -0.00080779 0.00062253 63 -0.00013982 0.00020193 -0.00002268 64 0.00015690 -0.00041009 -0.00058715 65 0.00007428 0.00004330 0.00007893 66 0.00101105 0.00090173 -0.00005178 67 -0.00014261 -0.00009845 0.00014645 68 0.02138165 0.05390815 0.06495470 69 0.01821510 -0.05377441 -0.07176717 70 0.04408638 0.00120062 -0.03515800 71 -0.00427162 0.00763010 0.00099237 72 -0.01399551 0.01309682 0.01475983 73 -0.00486656 -0.00604248 0.00329396 74 0.00790059 0.00218353 0.00722717 75 -0.00190006 -0.00124408 -0.00248287 76 0.00014956 0.00075238 0.00050434 77 0.00114790 0.00663924 -0.00597991 78 -0.00051205 0.00047749 0.00107346 79 -0.00170831 -0.00422913 0.00208289 80 0.00009386 0.00040742 -0.00025755 81 -0.00018873 -0.00014106 -0.00080396 82 0.00046652 0.00123545 -0.00070693 83 -0.00062989 0.00039024 -0.00016185 84 -0.00035696 0.00024965 -0.00004509 85 -0.00059533 0.00029698 -0.00016703 Parallel Gradient: (RMS: 0.000435) 1 0.00053206 -0.00045251 -0.00008820 2 -0.00040689 0.00027713 0.00072423 3 -0.00053963 0.00048790 -0.00013425 4 -0.00010309 -0.00016281 -0.00015336 5 -0.00000778 -0.00028196 0.00031216 6 -0.00000741 0.00004588 0.00013477 7 0.00052833 0.00030443 0.00030987 8 -0.00044451 -0.00024290 -0.00057234 9 -0.00050837 -0.00003881 -0.00034061 10 -0.00121816 0.00044919 -0.00021068 11 0.00086905 -0.00017678 -0.00029725 12 0.00010806 -0.00056641 -0.00021288 13 -0.00003596 -0.00061155 -0.00050106 14 -0.00047927 0.00002846 -0.00015881 15 -0.00037277 0.00064204 0.00014720 16 0.00017226 -0.00034863 -0.00049806 17 0.00049738 0.00003663 -0.00056473 18 0.00015752 0.00036758 -0.00031998 19 0.00032942 -0.00016561 0.00009151 20 0.00032283 0.00035934 -0.00009879 21 -0.00040311 -0.00017630 0.00070941 22 0.00034649 -0.00015221 0.00016360 23 0.00032159 -0.00013620 -0.00026445 24 -0.00027117 -0.00010679 0.00039340 25 0.00016099 0.00064861 0.00040907 26 -0.00010838 -0.00005085 -0.00031370 27 -0.00034640 -0.00038945 0.00006346 28 0.00012381 0.00016034 -0.00019962 29 -0.00014889 -0.00004434 -0.00033639 30 0.00035359 -0.00004082 0.00016227 31 0.00039277 0.00010504 0.00003808 32 0.00027323 0.00102649 0.00076787 33 -0.00009095 0.00003452 0.00053727 34 -0.00027441 -0.00030941 0.00012071 35 0.00011035 0.00002305 -0.00008680 36 -0.00044530 0.00022734 -0.00034921 37 -0.00017687 0.00034618 -0.00036311 38 -0.00002284 -0.00018698 0.00010429 39 0.00006175 -0.00000359 -0.00029943 40 0.00020809 0.00001941 0.00013847 41 -0.00020779 -0.00001039 -0.00026535 42 -0.00002094 -0.00016128 -0.00001649 43 -0.00052270 -0.00027347 0.00019098 44 0.00046372 0.00016681 0.00027077 45 -0.00005828 -0.00020812 0.00009482 46 0.00023230 -0.00067332 0.00018452 47 0.00033210 0.00004474 -0.00038864 48 0.00007553 -0.00062333 -0.00013457 49 0.00035654 -0.00041538 0.00000182 50 0.00018468 -0.00009958 0.00023908 51 -0.00004785 0.00008009 0.00014278 52 0.00043070 -0.00006058 0.00025357 53 -0.00044939 0.00044483 0.00035129 54 -0.00020294 0.00002903 -0.00003922 55 0.00005310 -0.00048042 -0.00009187 56 -0.00000712 -0.00068611 0.00015133 57 0.00063177 0.00010106 -0.00055876 58 -0.00081896 0.00106525 0.00059212 59 -0.00079776 -0.00006222 0.00054486 60 0.00106711 -0.00097046 -0.00029592 61 0.00041853 0.00038774 0.00000689 62 0.00069393 -0.00033550 -0.00044325 63 -0.00023340 0.00006512 0.00033554 64 -0.00070729 0.00045857 0.00047662 65 0.00009787 -0.00011708 0.00033766 66 -0.00056812 -0.00068375 0.00017385 67 0.00057107 -0.00033072 -0.00017001 68 -0.00022003 0.00032844 0.00105740 69 -0.00141570 -0.00018103 0.00063353 70 0.00038985 0.00023687 -0.00015023 71 -0.00001980 -0.00009923 -0.00093510 72 -0.00053084 -0.00002215 -0.00049681 73 0.00125859 -0.00020433 0.00051734 74 0.00038938 0.00008785 -0.00033295 75 0.00012028 -0.00005645 -0.00050713 76 -0.00054854 0.00053312 -0.00095812 77 -0.00073083 -0.00039873 0.00034564 78 0.00073511 -0.00057179 0.00050632 79 0.00063320 0.00052204 -0.00040697 80 0.00057395 0.00173546 -0.00111861 81 -0.00045057 -0.00081221 0.00020598 82 0.00003426 0.00011679 0.00082667 83 -0.00006898 0.00041705 -0.00020672 84 -0.00050329 0.00030536 0.00022033 85 -0.00006984 0.00046675 -0.00010893 Geometry at Step 1 6 -0.3905694 -0.0813533 0.0000619 6 0.0485521 -0.9293452 -1.1784048 6 0.6770962 -0.1263171 1.0801632 6 -0.5162068 1.3395119 -0.5195155 6 -0.6378034 1.7668705 -1.8260382 1 -0.7039074 1.2438272 -2.7672622 6 -0.6844199 -1.7252011 -2.0260739 1 -1.7140354 -2.0427178 -2.0216465 6 0.6207096 -0.5100786 2.4000669 1 -0.1927573 -0.8456873 3.0237101 7 1.8946188 -0.3711013 2.8524321 7 -0.5834383 3.1137283 -1.7456254 7 0.1879990 -2.0686631 -3.0091750 7 -0.4005904 2.4388624 0.2826349 7 -0.4317606 3.5115936 -0.4623681 7 1.3890184 -1.5322640 -2.8160225 7 1.3018286 -0.8387782 -1.7038925 7 1.9720053 0.2107709 0.8291803 7 2.7152262 0.0545914 1.9006585 29 2.8173673 0.2576359 -0.9627736 8 -1.5917143 -0.6634869 0.4790468 6 -2.4537735 0.2001961 1.2344380 1 -2.9490419 0.9304998 0.5849731 1 -3.2027060 -0.4551629 1.6843307 1 -1.9147403 0.7347904 2.0242897 6 -0.1156219 -2.7531247 -4.2803220 1 0.8414038 -3.1116090 -4.6647465 1 -0.7471224 -3.6120060 -4.0462756 6 -0.3367485 4.0445681 -2.8580321 1 -1.1707651 3.9799239 -3.5609767 1 -0.3215426 5.0432988 -2.4161037 6 2.4525253 -0.7644139 4.1631348 1 3.2363892 -0.0382549 4.3904601 1 1.6470527 -0.6518863 4.8903690 6 -0.8003639 -1.7974492 -5.2365693 6 -0.1088969 -0.6792388 -5.7255336 6 -2.1339398 -2.0002449 -5.6057490 6 -0.7493957 0.2241962 -6.5747730 1 0.9264161 -0.5149792 -5.4379853 6 -2.7726844 -1.0973052 -6.4613019 1 -2.6737462 -2.8642064 -5.2263572 6 -2.0827250 0.0159693 -6.9447125 1 -0.2076087 1.0864528 -6.9531297 1 -3.8083653 -1.2631954 -6.7441186 1 -2.5795969 0.7184300 -7.6081584 6 2.9829877 -2.1828160 4.1281923 6 2.2860153 -3.2115551 4.7724970 6 4.1664813 -2.4805737 3.4355684 6 2.7632508 -4.5243390 4.7281596 1 1.3727241 -2.9844619 5.3167456 6 4.6397728 -3.7930458 3.3871411 1 4.7159007 -1.6865092 2.9371306 6 3.9393660 -4.8176222 4.0336231 1 2.2162794 -5.3147791 5.2348914 1 5.5580662 -4.0151195 2.8502463 1 4.3103443 -5.8379754 3.9991041 6 0.9808436 3.6725625 -3.5076443 6 1.0235315 3.1373560 -4.7993768 6 2.1605608 3.7449726 -2.7518805 6 2.2308662 2.6707528 -5.3287897 1 0.1088334 3.0696628 -5.3831918 6 3.3638397 3.2840223 -3.2804551 1 2.1252666 4.1416059 -1.7393879 6 3.4009666 2.7360699 -4.5687992 1 2.2543219 2.2476973 -6.3301723 1 4.2694771 3.3318679 -2.6866348 1 4.3376605 2.3599787 -4.9686178 7 4.2884768 1.3141489 -0.4110131 16 5.2733864 0.7353177 -1.5261097 8 4.1530526 -0.0127662 -2.3290037 8 6.1031417 1.6870378 -2.2694224 6 6.3195013 -0.5521615 -0.8850628 6 5.7390282 -1.7817890 -0.5492827 6 7.6467681 -0.2617669 -0.5653454 6 6.5081952 -2.7246455 0.1215864 1 4.7104655 -1.9952781 -0.8192498 6 8.3949431 -1.2182496 0.1214278 1 8.0882322 0.6914881 -0.8371863 6 7.8370663 -2.4500915 0.4904311 1 6.0685997 -3.6857961 0.3733238 1 9.4259096 -1.0005443 0.3840130 6 8.6229649 -3.4487621 1.2983186 1 8.4995320 -4.4649112 0.9076405 1 9.6901643 -3.2074072 1.3108307 1 8.2717386 -3.4553551 2.3392971 Energy of First State: -2759.6106290700 Energy of Second State: -2759.6106420500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.002342 (0.000700) NO RMS Gradient El.: 0.000572 (0.000500) NO Max Change of X: 0.001046 (0.004000) YES RMS Change of X: 0.000304 (0.002500) YES Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 -0.00064599 0.00026715 0.00036826 2 0.00112942 -0.00039919 -0.00081203 3 0.00060039 0.00033895 0.00023213 4 -0.00003920 -0.00016613 0.00048917 5 0.00000306 -0.00020927 -0.00036135 6 0.00000873 -0.00001767 0.00014870 7 -0.00088692 -0.00046072 -0.00017584 8 0.00052538 0.00010209 -0.00046636 9 0.00031516 0.00009515 0.00006228 10 -0.00079034 0.00055343 -0.00039654 11 -0.00061951 -0.00027800 -0.00008740 12 0.00013679 0.00052160 -0.00007561 13 0.00030224 0.00021816 0.00057647 14 -0.00041819 0.00028964 -0.00003921 15 -0.00044547 -0.00056569 -0.00025983 16 -0.00008185 -0.00015724 -0.00014325 17 -0.00025850 -0.00012630 -0.00027542 18 -0.00004931 0.00016415 0.00017801 19 0.00011461 -0.00000829 -0.00062608 20 -0.00005116 0.00017673 -0.00004016 21 0.00043809 -0.00034873 0.00028640 22 -0.00015031 0.00021327 0.00056491 23 0.00038095 -0.00025073 -0.00010242 24 0.00001063 0.00016625 0.00026270 25 -0.00000550 0.00041783 0.00014354 26 -0.00016964 -0.00001414 -0.00031106 27 -0.00016218 -0.00042123 -0.00006706 28 -0.00007571 -0.00002490 -0.00021281 29 0.00060355 -0.00004792 0.00018946 30 -0.00008896 -0.00004936 -0.00021983 31 0.00030545 -0.00016229 -0.00004392 32 0.00004321 -0.00077547 -0.00001401 33 0.00043374 0.00058322 0.00073520 34 -0.00033353 -0.00014277 0.00017324 35 -0.00036285 0.00008864 -0.00036124 36 0.00052444 -0.00027792 0.00033061 37 0.00030717 -0.00042161 0.00034745 38 -0.00059614 0.00011510 -0.00030977 39 -0.00030901 -0.00001456 -0.00041093 40 -0.00005235 0.00032285 -0.00019414 41 -0.00008819 0.00022539 -0.00037091 42 0.00012648 -0.00001244 -0.00000857 43 -0.00032465 -0.00003824 0.00009005 44 0.00018976 0.00011789 0.00019289 45 -0.00008183 -0.00016170 0.00004957 46 0.00011752 0.00081429 0.00005015 47 -0.00029125 -0.00054005 0.00026646 48 0.00028502 0.00028279 -0.00028330 49 -0.00046845 0.00025001 0.00030108 50 0.00047298 -0.00013692 0.00002652 51 0.00035413 -0.00039448 -0.00011421 52 0.00023166 -0.00033840 0.00038302 53 0.00068045 -0.00124798 -0.00004271 54 -0.00016051 -0.00004472 -0.00003118 55 -0.00018615 -0.00041765 0.00006858 56 -0.00034082 0.00032442 0.00018081 57 -0.00089860 0.00071950 0.00072766 58 0.00234198 -0.00059962 -0.00150883 59 0.00169776 -0.00071531 -0.00031521 60 -0.00224692 0.00068948 0.00129325 61 -0.00016521 0.00045825 -0.00015687 62 -0.00196071 0.00081646 0.00129298 63 -0.00034441 0.00006245 0.00042803 64 0.00187644 -0.00089375 -0.00108124 65 0.00026361 -0.00048402 -0.00033219 66 0.00006648 -0.00068122 0.00036625 67 -0.00056536 0.00015994 0.00038465 68 -0.00035065 0.00027744 0.00092300 69 0.00125547 0.00148213 -0.00059107 70 -0.00039055 0.00000145 -0.00023402 71 -0.00141741 -0.00148069 0.00040281 72 0.00101326 0.00056113 -0.00007836 73 -0.00175035 0.00007435 -0.00078022 74 -0.00098405 -0.00057915 -0.00035231 75 0.00183053 0.00087348 -0.00025063 76 0.00105039 0.00064729 -0.00039436 77 0.00041318 0.00078755 -0.00007280 78 0.00091054 -0.00007228 0.00031753 79 -0.00051974 -0.00110624 0.00025541 80 -0.00004822 0.00019529 -0.00069981 81 -0.00055217 -0.00073429 0.00020646 82 -0.00023061 0.00034826 -0.00036770 83 -0.00004424 0.00045800 -0.00006019 84 -0.00005967 0.00031974 0.00033179 85 -0.00029731 0.00043805 0.00050544 Difference Gradient: (RMS * DE: 0.009414) 1 0.00257189 -0.00033086 0.00014342 2 -0.00006050 -0.00140430 -0.00273815 3 0.00487763 0.00014628 0.00685737 4 -0.00033028 -0.00038313 0.00015442 5 -0.00014169 -0.00017913 0.00026847 6 0.00006740 -0.00000021 0.00009981 7 -0.00132354 -0.00030291 -0.00003745 8 0.00006581 -0.00016110 -0.00017259 9 -0.00154609 -0.00103305 0.00142012 10 0.00056448 -0.00021040 0.00057835 11 -0.00118029 -0.00320614 0.00760748 12 0.00001324 0.00044298 -0.00039645 13 -0.00240514 -0.00241412 -0.00164258 14 -0.00019066 -0.00001296 -0.00027090 15 0.00013463 0.00066266 -0.00005083 16 -0.00226664 -0.00036985 -0.00015557 17 -0.00148296 0.00014041 -0.00266812 18 -0.01405792 -0.00106282 0.00787802 19 -0.00335664 0.00106805 -0.00141149 20 -0.04208026 -0.01420683 0.00507682 21 -0.00176120 0.00038448 0.00039553 22 0.00069145 -0.00068993 -0.00043709 23 -0.00011770 0.00012833 0.00000672 24 -0.00014511 0.00004773 0.00008934 25 0.00002304 0.00007317 0.00006043 26 -0.00012855 0.00041087 0.00135818 27 0.00001513 0.00002885 -0.00010590 28 -0.00008662 -0.00011194 -0.00034217 29 -0.00009189 -0.00023548 0.00040451 30 0.00006364 0.00001817 -0.00007658 31 0.00002968 0.00004379 -0.00005038 32 -0.00166689 0.00028801 -0.00159508 33 0.00015174 -0.00004847 0.00018054 34 0.00028236 -0.00020790 0.00045715 35 0.00003882 -0.00033287 -0.00006400 36 0.00002139 0.00002305 -0.00005767 37 0.00008173 0.00014304 -0.00013711 38 -0.00007635 -0.00003842 0.00000276 39 -0.00005079 -0.00004725 0.00009393 40 -0.00003978 0.00002326 0.00001725 41 0.00000590 -0.00001439 0.00000884 42 -0.00000890 0.00004800 -0.00003709 43 0.00001167 0.00002733 -0.00001635 44 -0.00003471 0.00001583 -0.00001513 45 -0.00002059 0.00001320 -0.00002028 46 0.00000789 0.00030398 0.00046732 47 0.00035542 -0.00008064 -0.00007366 48 -0.00012181 -0.00032046 0.00016077 49 0.00000923 -0.00002926 -0.00007782 50 0.00001506 0.00003754 -0.00002065 51 -0.00007643 -0.00000112 0.00001460 52 -0.00012287 0.00008516 0.00010629 53 0.00007390 -0.00010166 -0.00001442 54 0.00000700 -0.00004212 -0.00001267 55 0.00005983 -0.00011669 -0.00002473 56 0.00000619 -0.00001540 0.00000237 57 -0.00049252 -0.00001965 -0.00042175 58 -0.00009263 0.00034809 0.00060083 59 -0.00001926 -0.00023329 0.00087282 60 0.00079952 0.00016953 0.00017293 61 0.00002826 -0.00004156 0.00006492 62 -0.00082201 -0.00081149 0.00062324 63 -0.00014001 0.00020119 -0.00002261 64 0.00015770 -0.00040667 -0.00058519 65 0.00007452 0.00004330 0.00007946 66 0.00101419 0.00090004 -0.00004859 67 -0.00014189 -0.00009945 0.00014588 68 0.02132181 0.05396006 0.06493959 69 0.01825211 -0.05381426 -0.07165097 70 0.04406562 0.00120697 -0.03526769 71 -0.00429920 0.00762395 0.00098721 72 -0.01395069 0.01310042 0.01476517 73 -0.00486678 -0.00599933 0.00327289 74 0.00786779 0.00217613 0.00719828 75 -0.00187664 -0.00125683 -0.00246126 76 0.00014347 0.00074944 0.00050313 77 0.00113380 0.00661762 -0.00596160 78 -0.00051203 0.00047777 0.00107301 79 -0.00171260 -0.00421919 0.00206991 80 0.00009356 0.00040962 -0.00025698 81 -0.00018632 -0.00014132 -0.00080155 82 0.00046525 0.00123159 -0.00070595 83 -0.00062830 0.00038943 -0.00015969 84 -0.00035609 0.00024869 -0.00004515 85 -0.00059394 0.00029686 -0.00016821 Parallel Gradient: (RMS: 0.000571) 1 -0.00065066 0.00026775 0.00036800 2 0.00112953 -0.00039663 -0.00080706 3 0.00059153 0.00033868 0.00021967 4 -0.00003860 -0.00016543 0.00048889 5 0.00000332 -0.00020894 -0.00036184 6 0.00000861 -0.00001767 0.00014852 7 -0.00088452 -0.00046017 -0.00017577 8 0.00052526 0.00010238 -0.00046605 9 0.00031797 0.00009703 0.00005970 10 -0.00079137 0.00055382 -0.00039759 11 -0.00061736 -0.00027217 -0.00010122 12 0.00013677 0.00052079 -0.00007489 13 0.00030661 0.00022255 0.00057946 14 -0.00041784 0.00028967 -0.00003871 15 -0.00044572 -0.00056689 -0.00025973 16 -0.00007774 -0.00015657 -0.00014297 17 -0.00025580 -0.00012656 -0.00027057 18 -0.00002376 0.00016608 0.00016369 19 0.00012071 -0.00001023 -0.00062351 20 0.00002531 0.00020254 -0.00004938 21 0.00044129 -0.00034943 0.00028568 22 -0.00015157 0.00021453 0.00056571 23 0.00038117 -0.00025096 -0.00010243 24 0.00001089 0.00016616 0.00026254 25 -0.00000554 0.00041769 0.00014343 26 -0.00016941 -0.00001489 -0.00031353 27 -0.00016221 -0.00042128 -0.00006686 28 -0.00007556 -0.00002469 -0.00021219 29 0.00060371 -0.00004749 0.00018872 30 -0.00008908 -0.00004939 -0.00021969 31 0.00030540 -0.00016237 -0.00004382 32 0.00004624 -0.00077599 -0.00001111 33 0.00043346 0.00058331 0.00073487 34 -0.00033404 -0.00014239 0.00017241 35 -0.00036292 0.00008924 -0.00036113 36 0.00052441 -0.00027796 0.00033071 37 0.00030702 -0.00042187 0.00034770 38 -0.00059600 0.00011517 -0.00030978 39 -0.00030891 -0.00001448 -0.00041110 40 -0.00005228 0.00032280 -0.00019417 41 -0.00008820 0.00022542 -0.00037093 42 0.00012649 -0.00001252 -0.00000850 43 -0.00032467 -0.00003829 0.00009008 44 0.00018983 0.00011786 0.00019292 45 -0.00008179 -0.00016173 0.00004960 46 0.00011750 0.00081374 0.00004930 47 -0.00029189 -0.00053990 0.00026659 48 0.00028524 0.00028337 -0.00028359 49 -0.00046847 0.00025006 0.00030122 50 0.00047295 -0.00013699 0.00002656 51 0.00035427 -0.00039448 -0.00011423 52 0.00023189 -0.00033855 0.00038283 53 0.00068032 -0.00124779 -0.00004269 54 -0.00016052 -0.00004464 -0.00003115 55 -0.00018626 -0.00041744 0.00006863 56 -0.00034083 0.00032445 0.00018081 57 -0.00089771 0.00071953 0.00072843 58 0.00234215 -0.00060025 -0.00150992 59 0.00169779 -0.00071489 -0.00031679 60 -0.00224838 0.00068917 0.00129294 61 -0.00016527 0.00045833 -0.00015699 62 -0.00195921 0.00081793 0.00129185 63 -0.00034416 0.00006208 0.00042807 64 0.00187616 -0.00089301 -0.00108018 65 0.00026348 -0.00048410 -0.00033234 66 0.00006464 -0.00068286 0.00036634 67 -0.00056510 0.00016012 0.00038438 68 -0.00038939 0.00017938 0.00080499 69 0.00122230 0.00157992 -0.00046087 70 -0.00047062 -0.00000074 -0.00016993 71 -0.00140959 -0.00149455 0.00040101 72 0.00103861 0.00053732 -0.00010519 73 -0.00174151 0.00008526 -0.00078617 74 -0.00099835 -0.00058310 -0.00036539 75 0.00183394 0.00087577 -0.00024616 76 0.00105013 0.00064593 -0.00039527 77 0.00041112 0.00077553 -0.00006196 78 0.00091147 -0.00007315 0.00031558 79 -0.00051663 -0.00109858 0.00025165 80 -0.00004839 0.00019455 -0.00069934 81 -0.00055183 -0.00073403 0.00020792 82 -0.00023146 0.00034602 -0.00036641 83 -0.00004310 0.00045729 -0.00005990 84 -0.00005902 0.00031929 0.00033187 85 -0.00029623 0.00043751 0.00050574 Geometry at Step 2 6 -0.3905349 -0.0812419 -0.0000722 6 0.0482138 -0.9292985 -1.1783961 6 0.6770943 -0.1267467 1.0801264 6 -0.5161323 1.3396811 -0.5196742 6 -0.6378008 1.7671253 -1.8260277 1 -0.7039077 1.2438112 -2.7674080 6 -0.6842677 -1.7251379 -2.0261539 1 -1.7140554 -2.0426376 -2.0211087 6 0.6208264 -0.5101055 2.4002206 1 -0.1917116 -0.8462022 3.0240195 7 1.8944558 -0.3708716 2.8526412 7 -0.5835639 3.1137761 -1.7454739 7 0.1878673 -2.0684437 -3.0091911 7 -0.4001263 2.4387042 0.2827394 7 -0.4313401 3.5115277 -0.4623192 7 1.3889643 -1.5319992 -2.8156840 7 1.3016873 -0.8387355 -1.7034549 7 1.9719336 0.2104913 0.8292710 7 2.7149897 0.0546854 1.9009169 29 2.8171849 0.2573440 -0.9626966 8 -1.5917150 -0.6632197 0.4785242 6 -2.4538852 0.2001723 1.2340710 1 -2.9494029 0.9306969 0.5851659 1 -3.2025654 -0.4551874 1.6839895 1 -1.9148242 0.7342353 2.0239989 6 -0.1154800 -2.7530900 -4.2799987 1 0.8416702 -3.1111917 -4.6647477 1 -0.7471517 -3.6120801 -4.0460635 6 -0.3369662 4.0446154 -2.8579442 1 -1.1709114 3.9799702 -3.5609556 1 -0.3219045 5.0433224 -2.4161026 6 2.4523557 -0.7645835 4.1627273 1 3.2362243 -0.0385612 4.3898085 1 1.6473651 -0.6516496 4.8902189 6 -0.8002442 -1.7975056 -5.2363445 6 -0.1089160 -0.6792240 -5.7255089 6 -2.1339960 -2.0002230 -5.6057251 6 -0.7490894 0.2242399 -6.5746763 1 0.9265352 -0.5149701 -5.4376214 6 -2.7727705 -1.0974749 -6.4612806 1 -2.6735909 -2.8643120 -5.2260315 6 -2.0827761 0.0160622 -6.9446994 1 -0.2071673 1.0866188 -6.9532769 1 -3.8087084 -1.2633433 -6.7443594 1 -2.5795252 0.7186218 -7.6082339 6 2.9828048 -2.1828552 4.1280687 6 2.2859805 -3.2113128 4.7725746 6 4.1663000 -2.4803781 3.4357807 6 2.7632901 -4.5242388 4.7280101 1 1.3723914 -2.9843408 5.3166039 6 4.6396238 -3.7928942 3.3871206 1 4.7155546 -1.6863096 2.9368053 6 3.9392722 -4.8172460 4.0334551 1 2.2164678 -5.3147727 5.2349279 1 5.5581296 -4.0146551 2.8502619 1 4.3105163 -5.8377663 3.9989335 6 0.9809466 3.6721532 -3.5077030 6 1.0228168 3.1370789 -4.7989506 6 2.1601524 3.7453588 -2.7520174 6 2.2314011 2.6709350 -5.3292683 1 0.1086897 3.0692281 -5.3831180 6 3.3644330 3.2837994 -3.2808539 1 2.1255620 4.1415403 -1.7397796 6 3.4004216 2.7362637 -4.5685228 1 2.2541393 2.2479991 -6.3301900 1 4.2697508 3.3325726 -2.6869090 1 4.3376320 2.3600777 -4.9687160 7 4.2887854 1.3138787 -0.4119851 16 5.2735435 0.7346406 -1.5262167 8 4.1530710 -0.0128934 -2.3288357 8 6.1038482 1.6878278 -2.2691172 6 6.3192758 -0.5524158 -0.8847449 6 5.7392106 -1.7817206 -0.5491735 6 7.6470504 -0.2615267 -0.5649866 6 6.5072259 -2.7250470 0.1219809 1 4.7102426 -1.9958836 -0.8185393 6 8.3951335 -1.2184183 0.1212729 1 8.0873871 0.6918318 -0.8376145 6 7.8369807 -2.4498301 0.4905257 1 6.0683147 -3.6868259 0.3742706 1 9.4264242 -0.9997452 0.3837997 6 8.6230606 -3.4489958 1.2980546 1 8.4995904 -4.4653612 0.9077813 1 9.6904642 -3.2077290 1.3105485 1 8.2719224 -3.4558221 2.3391062 Energy of First State: -2759.6106479400 Energy of Second State: -2759.6106588400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001086 (0.000700) NO RMS Gradient El.: 0.000305 (0.000500) YES Max Change of X: 0.001499 (0.004000) YES RMS Change of X: 0.000476 (0.002500) YES Difference in E: 0.000011 (0.000050) YES Overall Effective Gradient: 1 -0.00054462 0.00031714 0.00036526 2 0.00060916 -0.00058096 -0.00096130 3 0.00067343 0.00019135 0.00014921 4 -0.00020383 0.00016140 0.00010354 5 0.00012778 0.00028700 0.00010201 6 0.00000918 -0.00022895 -0.00015553 7 0.00000502 -0.00034436 -0.00036288 8 0.00031164 0.00006537 -0.00036596 9 0.00023733 0.00006051 0.00045451 10 -0.00020806 0.00069336 -0.00066914 11 -0.00065056 -0.00021397 0.00022599 12 0.00004502 0.00019387 0.00004963 13 -0.00019714 0.00014755 0.00041884 14 -0.00039931 0.00008317 0.00018765 15 -0.00038528 -0.00063974 -0.00045888 16 -0.00013563 -0.00003405 0.00001285 17 -0.00009819 -0.00002241 -0.00000379 18 -0.00014811 0.00010260 0.00013403 19 -0.00016870 -0.00010171 -0.00040029 20 -0.00030030 0.00001649 -0.00002616 21 0.00070289 -0.00027187 0.00020321 22 -0.00025912 0.00025526 0.00056578 23 0.00036911 -0.00028882 0.00000923 24 0.00015965 0.00032554 0.00022422 25 -0.00010934 0.00024563 -0.00000779 26 -0.00006826 0.00009481 -0.00001414 27 -0.00004835 -0.00038836 -0.00017958 28 -0.00024945 -0.00015540 -0.00018569 29 0.00035828 0.00014887 0.00027136 30 -0.00007137 -0.00001026 -0.00023282 31 0.00023080 -0.00021741 -0.00005166 32 -0.00008201 -0.00092790 -0.00033087 33 0.00026613 0.00048882 0.00064856 34 -0.00017105 -0.00010741 0.00005100 35 0.00002172 -0.00006215 -0.00009294 36 0.00004851 -0.00010856 -0.00000854 37 -0.00000384 -0.00015678 0.00004754 38 -0.00002886 -0.00012915 0.00007675 39 -0.00006738 0.00001302 -0.00030633 40 0.00015233 -0.00007518 0.00012060 41 -0.00009590 0.00011732 -0.00028546 42 -0.00021299 0.00014793 -0.00018557 43 -0.00016681 0.00022128 -0.00004714 44 -0.00019321 0.00007929 0.00006207 45 -0.00010017 -0.00008690 -0.00001074 46 0.00020686 0.00056210 0.00001596 47 -0.00008674 -0.00005795 0.00020275 48 -0.00005828 0.00033368 0.00012588 49 -0.00013874 0.00002102 0.00004949 50 0.00032064 -0.00011591 0.00007578 51 0.00008133 -0.00081874 0.00005960 52 0.00032995 -0.00020805 0.00022934 53 0.00047853 -0.00052225 -0.00009028 54 -0.00020465 -0.00011927 0.00003744 55 -0.00006036 -0.00039593 0.00000890 56 -0.00020713 0.00005035 0.00017052 57 0.00020212 0.00016178 0.00010609 58 0.00010960 0.00017264 -0.00012760 59 -0.00051033 0.00023053 0.00047618 60 0.00037495 -0.00006782 -0.00003322 61 0.00018453 0.00045167 -0.00009985 62 0.00025970 -0.00040674 -0.00022999 63 -0.00018111 -0.00020340 -0.00001215 64 -0.00008510 -0.00006988 0.00023290 65 0.00007090 -0.00027318 0.00019054 66 -0.00013263 -0.00054248 0.00036247 67 0.00003714 -0.00008091 0.00012503 68 0.00009609 0.00012964 0.00034005 69 0.00001598 -0.00042853 0.00044895 70 -0.00025584 0.00034026 0.00012738 71 -0.00026849 0.00018197 -0.00059852 72 -0.00033790 -0.00005105 0.00000742 73 -0.00038181 0.00108619 -0.00091522 74 0.00025158 -0.00004209 0.00002111 75 0.00008171 0.00070262 -0.00072298 76 0.00065000 0.00033795 -0.00034520 77 -0.00014947 0.00007287 -0.00021899 78 0.00063748 -0.00017989 0.00024607 79 0.00033929 -0.00006742 0.00031811 80 -0.00011548 -0.00040570 -0.00048584 81 0.00000689 -0.00036212 0.00029630 82 -0.00033449 0.00022112 -0.00045330 83 -0.00001481 0.00032697 0.00005101 84 0.00016039 0.00035199 0.00034013 85 -0.00033243 0.00037867 0.00052709 Difference Gradient: (RMS * DE: 0.009412) 1 0.00256983 -0.00033062 0.00014362 2 -0.00006060 -0.00140282 -0.00273497 3 0.00486952 0.00014614 0.00684711 4 -0.00032982 -0.00038312 0.00015286 5 -0.00014163 -0.00017864 0.00026837 6 0.00006737 -0.00000022 0.00009966 7 -0.00132078 -0.00030208 -0.00003678 8 0.00006532 -0.00016073 -0.00017225 9 -0.00154581 -0.00103141 0.00141886 10 0.00056460 -0.00020983 0.00057785 11 -0.00118065 -0.00319963 0.00759706 12 0.00001313 0.00044241 -0.00039587 13 -0.00240279 -0.00241143 -0.00164010 14 -0.00019067 -0.00001256 -0.00027076 15 0.00013448 0.00066180 -0.00005065 16 -0.00226296 -0.00037121 -0.00015929 17 -0.00147820 0.00015097 -0.00266803 18 -0.01403342 -0.00106432 0.00786272 19 -0.00334872 0.00106235 -0.00139863 20 -0.04207936 -0.01421767 0.00515012 21 -0.00175985 0.00038403 0.00039509 22 0.00069071 -0.00068885 -0.00043697 23 -0.00011768 0.00012822 0.00000688 24 -0.00014497 0.00004764 0.00008925 25 0.00002302 0.00007301 0.00006050 26 -0.00012867 0.00041041 0.00135640 27 0.00001520 0.00002886 -0.00010570 28 -0.00008644 -0.00011191 -0.00034176 29 -0.00009163 -0.00023533 0.00040388 30 0.00006351 0.00001817 -0.00007650 31 0.00002973 0.00004373 -0.00005035 32 -0.00166456 0.00028692 -0.00159144 33 0.00015172 -0.00004824 0.00017956 34 0.00028213 -0.00020786 0.00045667 35 0.00003863 -0.00033246 -0.00006388 36 0.00002160 0.00002315 -0.00005757 37 0.00008160 0.00014269 -0.00013685 38 -0.00007644 -0.00003847 0.00000276 39 -0.00005079 -0.00004729 0.00009386 40 -0.00003965 0.00002332 0.00001719 41 0.00000588 -0.00001435 0.00000879 42 -0.00000894 0.00004803 -0.00003710 43 0.00001171 0.00002730 -0.00001635 44 -0.00003471 0.00001580 -0.00001512 45 -0.00002055 0.00001315 -0.00002027 46 0.00000736 0.00030451 0.00046678 47 0.00035508 -0.00008095 -0.00007362 48 -0.00012096 -0.00032060 0.00016072 49 0.00000907 -0.00002915 -0.00007753 50 0.00001501 0.00003750 -0.00002064 51 -0.00007659 -0.00000080 0.00001443 52 -0.00012318 0.00008515 0.00010607 53 0.00007379 -0.00010154 -0.00001446 54 0.00000702 -0.00004208 -0.00001269 55 0.00005989 -0.00011658 -0.00002505 56 0.00000620 -0.00001541 0.00000242 57 -0.00049351 -0.00002014 -0.00042128 58 -0.00009280 0.00034875 0.00060156 59 -0.00002010 -0.00023288 0.00087155 60 0.00080115 0.00016864 0.00017338 61 0.00002803 -0.00004171 0.00006484 62 -0.00081531 -0.00081152 0.00062721 63 -0.00013976 0.00020159 -0.00002260 64 0.00015640 -0.00040765 -0.00058742 65 0.00007429 0.00004332 0.00007890 66 0.00101010 0.00090023 -0.00004968 67 -0.00014231 -0.00009908 0.00014609 68 0.02128046 0.05397756 0.06489745 69 0.01829294 -0.05384876 -0.07155707 70 0.04406604 0.00122892 -0.03532681 71 -0.00431488 0.00760004 0.00094418 72 -0.01398676 0.01312243 0.01475911 73 -0.00485998 -0.00602326 0.00328438 74 0.00787363 0.00217113 0.00720039 75 -0.00190126 -0.00124487 -0.00247349 76 0.00014704 0.00074906 0.00050540 77 0.00114031 0.00661305 -0.00595924 78 -0.00051230 0.00048171 0.00107282 79 -0.00169481 -0.00420874 0.00206929 80 0.00009370 0.00040737 -0.00025696 81 -0.00018792 -0.00014142 -0.00080029 82 0.00046656 0.00123406 -0.00070804 83 -0.00062932 0.00038929 -0.00015905 84 -0.00035650 0.00024888 -0.00004501 85 -0.00059519 0.00029689 -0.00016791 Parallel Gradient: (RMS: 0.000305) 1 -0.00054854 0.00031765 0.00036504 2 0.00060926 -0.00057882 -0.00095712 3 0.00066600 0.00019113 0.00013877 4 -0.00020333 0.00016198 0.00010331 5 0.00012799 0.00028727 0.00010160 6 0.00000908 -0.00022895 -0.00015569 7 0.00000704 -0.00034390 -0.00036282 8 0.00031154 0.00006562 -0.00036570 9 0.00023969 0.00006208 0.00045235 10 -0.00020892 0.00069368 -0.00067002 11 -0.00064876 -0.00020909 0.00021439 12 0.00004500 0.00019320 0.00005023 13 -0.00019348 0.00015123 0.00042134 14 -0.00039902 0.00008319 0.00018806 15 -0.00038549 -0.00064075 -0.00045881 16 -0.00013218 -0.00003348 0.00001309 17 -0.00009593 -0.00002264 0.00000028 18 -0.00012670 0.00010422 0.00012203 19 -0.00016358 -0.00010334 -0.00039816 20 -0.00023609 0.00003819 -0.00003402 21 0.00070558 -0.00027245 0.00020261 22 -0.00026017 0.00025631 0.00056645 23 0.00036929 -0.00028902 0.00000922 24 0.00015987 0.00032547 0.00022409 25 -0.00010937 0.00024552 -0.00000788 26 -0.00006806 0.00009418 -0.00001621 27 -0.00004838 -0.00038840 -0.00017942 28 -0.00024932 -0.00015523 -0.00018517 29 0.00035842 0.00014923 0.00027074 30 -0.00007147 -0.00001028 -0.00023270 31 0.00023075 -0.00021748 -0.00005159 32 -0.00007947 -0.00092834 -0.00032845 33 0.00026590 0.00048890 0.00064829 34 -0.00017148 -0.00010710 0.00005030 35 0.00002166 -0.00006164 -0.00009285 36 0.00004848 -0.00010860 -0.00000846 37 -0.00000396 -0.00015699 0.00004775 38 -0.00002874 -0.00012910 0.00007675 39 -0.00006730 0.00001309 -0.00030648 40 0.00015239 -0.00007521 0.00012058 41 -0.00009590 0.00011734 -0.00028547 42 -0.00021298 0.00014786 -0.00018551 43 -0.00016683 0.00022124 -0.00004711 44 -0.00019315 0.00007927 0.00006210 45 -0.00010014 -0.00008692 -0.00001071 46 0.00020685 0.00056163 0.00001525 47 -0.00008729 -0.00005783 0.00020286 48 -0.00005810 0.00033417 0.00012563 49 -0.00013875 0.00002106 0.00004961 50 0.00032061 -0.00011597 0.00007581 51 0.00008145 -0.00081874 0.00005957 52 0.00033013 -0.00020818 0.00022918 53 0.00047841 -0.00052209 -0.00009026 54 -0.00020466 -0.00011921 0.00003746 55 -0.00006045 -0.00039576 0.00000894 56 -0.00020714 0.00005037 0.00017051 57 0.00020288 0.00016181 0.00010673 58 0.00010974 0.00017211 -0.00012852 59 -0.00051030 0.00023088 0.00047485 60 0.00037372 -0.00006807 -0.00003349 61 0.00018449 0.00045173 -0.00009995 62 0.00026095 -0.00040550 -0.00023095 63 -0.00018090 -0.00020370 -0.00001211 64 -0.00008534 -0.00006926 0.00023380 65 0.00007079 -0.00027324 0.00019042 66 -0.00013418 -0.00054385 0.00036255 67 0.00003736 -0.00008076 0.00012481 68 0.00006362 0.00004727 0.00024102 69 -0.00001194 -0.00034636 0.00055814 70 -0.00032309 0.00033839 0.00018129 71 -0.00026191 0.00017038 -0.00059996 72 -0.00031656 -0.00007108 -0.00001510 73 -0.00037440 0.00109538 -0.00092023 74 0.00023957 -0.00004540 0.00001013 75 0.00008461 0.00070452 -0.00071920 76 0.00064978 0.00033681 -0.00034597 77 -0.00015121 0.00006278 -0.00020990 78 0.00063826 -0.00018062 0.00024443 79 0.00034187 -0.00006100 0.00031496 80 -0.00011562 -0.00040632 -0.00048545 81 0.00000717 -0.00036191 0.00029752 82 -0.00033521 0.00021924 -0.00045222 83 -0.00001385 0.00032638 0.00005126 84 0.00016094 0.00035161 0.00034020 85 -0.00033152 0.00037822 0.00052734 Geometry at Step 3 6 -0.3901072 -0.0813478 -0.0005096 6 0.0474391 -0.9287750 -1.1776441 6 0.6765787 -0.1273958 1.0799857 6 -0.5158571 1.3397103 -0.5198757 6 -0.6379160 1.7671359 -1.8261779 1 -0.7039149 1.2440011 -2.7674167 6 -0.6842505 -1.7248257 -2.0259491 1 -1.7142710 -2.0425793 -2.0201863 6 0.6208106 -0.5101773 2.4000007 1 -0.1903648 -0.8473843 3.0249528 7 1.8947413 -0.3704390 2.8526749 7 -0.5837364 3.1137538 -1.7453456 7 0.1879440 -2.0682664 -3.0094920 7 -0.3992558 2.4384845 0.2826876 7 -0.4305421 3.5119342 -0.4618802 7 1.3890076 -1.5316673 -2.8153014 7 1.3015539 -0.8386854 -1.7029585 7 1.9719727 0.2100785 0.8292929 7 2.7148739 0.0548957 1.9014930 29 2.8172277 0.2569985 -0.9625839 8 -1.5922872 -0.6626997 0.4777382 6 -2.4538116 0.1999453 1.2331940 1 -2.9501242 0.9311638 0.5853781 1 -3.2025370 -0.4554895 1.6834055 1 -1.9148279 0.7333944 2.0236710 6 -0.1152718 -2.7531377 -4.2796416 1 0.8420164 -3.1103900 -4.6645946 1 -0.7469704 -3.6120324 -4.0456667 6 -0.3374567 4.0445267 -2.8580516 1 -1.1710440 3.9800281 -3.5607542 1 -0.3225125 5.0435235 -2.4160614 6 2.4522289 -0.7640775 4.1625250 1 3.2358532 -0.0392875 4.3885322 1 1.6478504 -0.6512817 4.8900173 6 -0.8001840 -1.7975012 -5.2360462 6 -0.1088858 -0.6791571 -5.7254075 6 -2.1340045 -2.0001296 -5.6056739 6 -0.7487938 0.2244365 -6.5746859 1 0.9266880 -0.5149737 -5.4369607 6 -2.7730296 -1.0975552 -6.4614031 1 -2.6733248 -2.8645102 -5.2254302 6 -2.0826176 0.0160379 -6.9445120 1 -0.2065237 1.0866124 -6.9533993 1 -3.8089201 -1.2635791 -6.7446807 1 -2.5793581 0.7189109 -7.6083085 6 2.9824066 -2.1832732 4.1279093 6 2.2859629 -3.2110593 4.7725329 6 4.1661823 -2.4803915 3.4358743 6 2.7633795 -4.5240864 4.7278347 1 1.3717680 -2.9841079 5.3163618 6 4.6394294 -3.7920180 3.3870180 1 4.7148602 -1.6859313 2.9362591 6 3.9388386 -4.8165273 4.0333219 1 2.2168626 -5.3146621 5.2349326 1 5.5582294 -4.0137871 2.8502859 1 4.3108588 -5.8374914 3.9985964 6 0.9807167 3.6716289 -3.5077372 6 1.0222674 3.1364597 -4.7985864 6 2.1604401 3.7454899 -2.7526909 6 2.2312934 2.6713554 -5.3295889 1 0.1083078 3.0683529 -5.3829629 6 3.3645592 3.2840548 -3.2808921 1 2.1260333 4.1416596 -1.7401752 6 3.4001770 2.7364011 -4.5685997 1 2.2538957 2.2485378 -6.3304523 1 4.2702277 3.3338264 -2.6875188 1 4.3374550 2.3603065 -4.9688819 7 4.2890139 1.3134740 -0.4133377 16 5.2739617 0.7344766 -1.5268798 8 4.1532582 -0.0133683 -2.3287893 8 6.1047099 1.6883622 -2.2681037 6 6.3195011 -0.5525790 -0.8843708 6 5.7394621 -1.7826324 -0.5483331 6 7.6469817 -0.2612979 -0.5646260 6 6.5062888 -2.7260360 0.1230979 1 4.7095585 -1.9968300 -0.8174077 6 8.3955878 -1.2185471 0.1212701 1 8.0859133 0.6924136 -0.8383169 6 7.8364598 -2.4496510 0.4903958 1 6.0680582 -3.6876939 0.3757699 1 9.4269544 -0.9985516 0.3832972 6 8.6234475 -3.4494268 1.2980783 1 8.4996686 -4.4661395 0.9078978 1 9.6906772 -3.2083970 1.3099430 1 8.2724045 -3.4566734 2.3384734 Energy of First State: -2759.6106619200 Energy of Second State: -2759.6106458400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001225 (0.000700) NO RMS Gradient El.: 0.000354 (0.000500) YES Max Change of X: 0.001541 (0.004000) YES RMS Change of X: 0.000431 (0.002500) YES Difference in E: 0.000016 (0.000050) YES Overall Effective Gradient: 1 0.00077627 -0.00031869 -0.00055445 2 -0.00092333 0.00067055 0.00117061 3 -0.00065832 -0.00011388 -0.00002295 4 -0.00042770 0.00013543 -0.00009075 5 0.00012134 -0.00013296 -0.00037787 6 0.00007287 -0.00010227 0.00010342 7 0.00046862 -0.00017058 -0.00023601 8 -0.00008266 -0.00001712 -0.00021299 9 0.00000484 0.00033377 -0.00028737 10 -0.00001154 0.00059820 -0.00050671 11 0.00057152 0.00007403 0.00023876 12 -0.00004241 -0.00030759 -0.00008715 13 -0.00003203 -0.00047879 -0.00108514 14 -0.00043455 -0.00028997 0.00017562 15 -0.00015805 0.00049297 0.00010201 16 0.00004844 -0.00000423 -0.00009131 17 0.00040392 -0.00004206 -0.00004764 18 0.00004262 0.00007405 -0.00022753 19 -0.00027700 -0.00039226 0.00081877 20 -0.00043667 0.00001048 0.00011596 21 0.00008515 0.00020360 0.00068174 22 0.00037594 -0.00017501 -0.00011738 23 0.00019815 -0.00016122 0.00000814 24 0.00004792 0.00023334 0.00035611 25 -0.00010148 0.00017699 0.00004999 26 0.00007959 -0.00019730 0.00038990 27 -0.00008497 -0.00019728 -0.00014328 28 -0.00029560 -0.00005747 -0.00016845 29 -0.00042933 -0.00008621 -0.00037728 30 0.00035909 0.00009615 0.00014058 31 0.00015073 0.00013424 0.00014269 32 0.00016383 0.00081974 0.00017003 33 -0.00080194 -0.00046908 0.00015988 34 0.00025880 -0.00025367 -0.00030740 35 0.00022516 -0.00024285 0.00020014 36 -0.00030006 -0.00004083 -0.00025040 37 0.00007436 0.00019956 -0.00017707 38 0.00013681 0.00014065 -0.00004010 39 0.00021030 0.00002757 -0.00015650 40 -0.00028886 -0.00015444 -0.00002991 41 -0.00018548 -0.00017834 -0.00008746 42 0.00005081 -0.00018699 0.00021777 43 -0.00005213 0.00025764 -0.00006575 44 -0.00025532 0.00003326 0.00004268 45 -0.00028135 0.00021612 -0.00027796 46 0.00015070 -0.00083341 0.00012955 47 0.00077620 0.00030923 -0.00024037 48 0.00007810 -0.00090709 0.00052238 49 0.00035394 -0.00013770 -0.00027224 50 -0.00014427 -0.00000173 0.00028223 51 -0.00039866 0.00030179 0.00011779 52 0.00047060 0.00003870 -0.00000782 53 -0.00062488 0.00056645 0.00028892 54 -0.00016115 -0.00008596 0.00003748 55 0.00016265 -0.00040671 -0.00009973 56 0.00014268 -0.00074505 0.00012764 57 0.00037254 -0.00016092 -0.00017528 58 -0.00032131 0.00026508 0.00052668 59 0.00006721 -0.00004777 -0.00047542 60 0.00062964 0.00002486 -0.00055013 61 0.00023654 0.00044365 -0.00015238 62 0.00002850 -0.00029448 0.00030792 63 -0.00011737 -0.00017488 0.00028525 64 -0.00029245 -0.00006321 0.00049170 65 0.00003396 -0.00023719 0.00030172 66 -0.00005641 -0.00045523 0.00031727 67 0.00009357 -0.00011495 0.00013854 68 0.00037135 -0.00028441 -0.00034285 69 0.00008926 0.00014256 -0.00003863 70 -0.00038990 0.00040973 0.00052117 71 -0.00033087 0.00018412 -0.00022573 72 0.00014874 0.00085255 -0.00008506 73 0.00121671 0.00022196 -0.00018865 74 0.00026463 0.00026631 0.00013186 75 -0.00122509 -0.00022854 -0.00061064 76 -0.00033288 -0.00000060 -0.00047119 77 0.00042017 -0.00039964 0.00000152 78 0.00035369 -0.00009396 0.00007534 79 -0.00071247 0.00092251 -0.00050190 80 0.00005028 -0.00017555 -0.00055705 81 0.00028225 0.00007871 0.00023441 82 0.00024169 0.00020401 0.00078135 83 -0.00005701 -0.00006255 0.00004616 84 -0.00007121 0.00024724 0.00028992 85 -0.00016597 0.00027478 -0.00021968 Difference Gradient: (RMS * DE: 0.009411) 1 0.00256192 -0.00033186 0.00014461 2 -0.00005918 -0.00140241 -0.00273288 3 0.00486483 0.00014888 0.00683421 4 -0.00032919 -0.00038268 0.00015181 5 -0.00014126 -0.00017866 0.00026818 6 0.00006746 -0.00000042 0.00009953 7 -0.00131756 -0.00029980 -0.00003398 8 0.00006447 -0.00016097 -0.00017214 9 -0.00154843 -0.00102911 0.00141593 10 0.00056484 -0.00020983 0.00057830 11 -0.00118264 -0.00319069 0.00759283 12 0.00001282 0.00044237 -0.00039517 13 -0.00240289 -0.00241036 -0.00163939 14 -0.00019118 -0.00001232 -0.00027078 15 0.00013438 0.00066044 -0.00005065 16 -0.00225958 -0.00037124 -0.00016402 17 -0.00147200 0.00016405 -0.00267401 18 -0.01400934 -0.00107579 0.00785961 19 -0.00334653 0.00105529 -0.00138736 20 -0.04208782 -0.01423566 0.00525990 21 -0.00175612 0.00038767 0.00039381 22 0.00069052 -0.00068945 -0.00043758 23 -0.00011800 0.00012854 0.00000686 24 -0.00014518 0.00004748 0.00008939 25 0.00002347 0.00007287 0.00006082 26 -0.00012940 0.00040963 0.00135488 27 0.00001542 0.00002894 -0.00010533 28 -0.00008620 -0.00011194 -0.00034170 29 -0.00009121 -0.00023501 0.00040335 30 0.00006341 0.00001815 -0.00007649 31 0.00002971 0.00004361 -0.00005025 32 -0.00166026 0.00028438 -0.00158979 33 0.00015067 -0.00004833 0.00017859 34 0.00028185 -0.00020761 0.00045592 35 0.00003860 -0.00033239 -0.00006376 36 0.00002168 0.00002324 -0.00005762 37 0.00008153 0.00014261 -0.00013667 38 -0.00007642 -0.00003843 0.00000276 39 -0.00005078 -0.00004730 0.00009390 40 -0.00003973 0.00002331 0.00001712 41 0.00000583 -0.00001433 0.00000873 42 -0.00000891 0.00004792 -0.00003701 43 0.00001172 0.00002722 -0.00001631 44 -0.00003464 0.00001580 -0.00001510 45 -0.00002058 0.00001321 -0.00002036 46 0.00000627 0.00030593 0.00046765 47 0.00035535 -0.00008151 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0.00217058 0.00720797 75 -0.00190258 -0.00123902 -0.00247258 76 0.00015155 0.00074946 0.00050742 77 0.00114169 0.00662293 -0.00596873 78 -0.00051381 0.00048735 0.00107707 79 -0.00170316 -0.00421011 0.00206397 80 0.00009307 0.00040444 -0.00025559 81 -0.00018786 -0.00014204 -0.00080076 82 0.00046849 0.00123387 -0.00070542 83 -0.00062980 0.00039077 -0.00015929 84 -0.00035637 0.00024937 -0.00004562 85 -0.00059646 0.00029587 -0.00016735 Parallel Gradient: (RMS: 0.000353) 1 0.00078204 -0.00031943 -0.00055412 2 -0.00092347 0.00066739 0.00116445 3 -0.00064737 -0.00011354 -0.00000757 4 -0.00042845 0.00013457 -0.00009040 5 0.00012103 -0.00013336 -0.00037727 6 0.00007302 -0.00010227 0.00010364 7 0.00046565 -0.00017125 -0.00023609 8 -0.00008251 -0.00001749 -0.00021337 9 0.00000135 0.00033145 -0.00028419 10 -0.00001027 0.00059773 -0.00050541 11 0.00056885 0.00006684 0.00025585 12 -0.00004238 -0.00030659 -0.00008804 13 -0.00003744 -0.00048421 -0.00108883 14 -0.00043498 -0.00029000 0.00017502 15 -0.00015774 0.00049446 0.00010190 16 0.00004335 -0.00000507 -0.00009168 17 0.00040061 -0.00004169 -0.00005366 18 0.00001109 0.00007163 -0.00020984 19 -0.00028453 -0.00038989 0.00081564 20 -0.00053141 -0.00002157 0.00012780 21 0.00008120 0.00020447 0.00068262 22 0.00037750 -0.00017656 -0.00011837 23 0.00019788 -0.00016093 0.00000815 24 0.00004759 0.00023345 0.00035631 25 -0.00010143 0.00017715 0.00005012 26 0.00007929 -0.00019638 0.00039295 27 -0.00008494 -0.00019722 -0.00014352 28 -0.00029580 -0.00005772 -0.00016922 29 -0.00042954 -0.00008673 -0.00037637 30 0.00035923 0.00009619 0.00014041 31 0.00015080 0.00013433 0.00014257 32 0.00016009 0.00082038 0.00016645 33 -0.00080160 -0.00046918 0.00016028 34 0.00025944 -0.00025414 -0.00030638 35 0.00022524 -0.00024360 0.00020000 36 -0.00030001 -0.00004078 -0.00025053 37 0.00007454 0.00019988 -0.00017738 38 0.00013664 0.00014057 -0.00004009 39 0.00021019 0.00002746 -0.00015628 40 -0.00028895 -0.00015439 -0.00002987 41 -0.00018546 -0.00017837 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6 -2.7730081 -1.0975561 -6.4614405 1 -2.6729980 -2.8645553 -5.2249003 6 -2.0825665 0.0161596 -6.9445336 1 -0.2059827 1.0864551 -6.9534606 1 -3.8089431 -1.2637852 -6.7449675 1 -2.5790410 0.7189927 -7.6081827 6 2.9820100 -2.1830762 4.1276981 6 2.2854533 -3.2110180 4.7726476 6 4.1660021 -2.4797960 3.4356350 6 2.7632533 -4.5239090 4.7278553 1 1.3713689 -2.9839257 5.3159933 6 4.6395176 -3.7915861 3.3868807 1 4.7140222 -1.6856507 2.9358289 6 3.9388928 -4.8162632 4.0330254 1 2.2172691 -5.3145255 5.2349175 1 5.5582117 -4.0128455 2.8503636 1 4.3110428 -5.8368184 3.9982503 6 0.9804202 3.6712718 -3.5077255 6 1.0217959 3.1359073 -4.7984958 6 2.1603588 3.7457261 -2.7527935 6 2.2310937 2.6715607 -5.3296170 1 0.1078984 3.0673803 -5.3827328 6 3.3648963 3.2843116 -3.2813067 1 2.1264917 4.1418432 -1.7407165 6 3.3999547 2.7366511 -4.5688382 1 2.2536645 2.2491374 -6.3307958 1 4.2706020 3.3351088 -2.6882040 1 4.3373328 2.3605285 -4.9691368 7 4.2889832 1.3133416 -0.4141986 16 5.2740583 0.7340414 -1.5272386 8 4.1536898 -0.0139726 -2.3290690 8 6.1057289 1.6888321 -2.2672937 6 6.3194163 -0.5533511 -0.8840247 6 5.7390113 -1.7833851 -0.5475556 6 7.6468926 -0.2612399 -0.5644021 6 6.5062021 -2.7266695 0.1243165 1 4.7091964 -1.9975869 -0.8162253 6 8.3955783 -1.2184639 0.1212588 1 8.0845152 0.6929048 -0.8389101 6 7.8366458 -2.4500112 0.4906325 1 6.0678303 -3.6882762 0.3773105 1 9.4272262 -0.9976550 0.3827624 6 8.6235739 -3.4499112 1.2975766 1 8.4997697 -4.4667068 0.9079646 1 9.6909038 -3.2090732 1.3092821 1 8.2728861 -3.4575170 2.3381305 Energy of First State: -2759.6106754000 Energy of Second State: -2759.6106712900 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001021 (0.000700) NO RMS Gradient El.: 0.000309 (0.000500) YES Max Change of X: 0.003761 (0.004000) YES RMS Change of X: 0.000983 (0.002500) YES Difference in E: 0.000004 (0.000050) YES Overall Effective Gradient: 1 0.00041286 0.00005384 -0.00003714 2 -0.00060815 -0.00017477 -0.00015754 3 -0.00025967 -0.00005859 -0.00030810 4 -0.00038160 -0.00001170 -0.00045487 5 0.00012716 -0.00000248 0.00025533 6 0.00010777 -0.00024316 -0.00018314 7 0.00066850 0.00032350 0.00025548 8 -0.00016520 -0.00006134 -0.00013599 9 -0.00021697 0.00031998 -0.00020820 10 0.00012843 0.00049497 -0.00029607 11 0.00031790 0.00020589 0.00008654 12 -0.00007831 -0.00032887 -0.00021383 13 0.00020973 0.00006004 -0.00022619 14 -0.00044010 -0.00004921 -0.00013009 15 -0.00010610 0.00035343 0.00038358 16 0.00016882 0.00006202 -0.00009274 17 -0.00043608 -0.00020604 0.00016999 18 -0.00001211 -0.00024171 0.00045246 19 0.00000805 -0.00014225 0.00040852 20 -0.00023997 0.00004033 0.00020595 21 0.00004006 0.00015496 0.00058988 22 0.00054751 -0.00018634 -0.00028866 23 0.00006229 -0.00005942 -0.00001101 24 0.00007689 0.00019575 0.00035901 25 -0.00008858 0.00012222 0.00006874 26 0.00012492 -0.00055938 -0.00005361 27 -0.00012917 -0.00010314 -0.00010949 28 -0.00031579 -0.00003351 -0.00009523 29 -0.00008489 0.00004606 -0.00007264 30 0.00014895 0.00011531 -0.00003270 31 0.00002548 0.00007868 0.00011449 32 -0.00000979 0.00024595 0.00014241 33 -0.00072094 -0.00039331 0.00003493 34 0.00030399 -0.00024852 -0.00032182 35 0.00018145 -0.00016888 0.00013900 36 -0.00003475 0.00004515 -0.00022787 37 -0.00016969 0.00001196 -0.00015404 38 0.00018682 0.00011201 -0.00000415 39 0.00013559 -0.00000933 -0.00011599 40 -0.00016835 -0.00015554 0.00000759 41 -0.00007385 -0.00015606 -0.00002862 42 -0.00027763 0.00014162 -0.00009019 43 0.00004769 0.00029088 -0.00008886 44 -0.00041433 -0.00002838 -0.00001008 45 -0.00012586 0.00005064 -0.00008675 46 0.00008735 -0.00029718 0.00007340 47 0.00004125 0.00014234 0.00031312 48 0.00058492 -0.00002856 0.00010775 49 -0.00005531 -0.00030181 0.00005000 50 0.00015384 -0.00002487 0.00004807 51 0.00013363 -0.00003882 -0.00010731 52 0.00014261 -0.00040676 0.00021575 53 -0.00032755 -0.00011976 0.00011821 54 0.00002836 0.00015167 -0.00010502 55 -0.00014863 -0.00025942 0.00009133 56 0.00003057 -0.00032916 0.00011763 57 0.00015460 -0.00034452 -0.00044234 58 -0.00060223 0.00018672 0.00044146 59 -0.00043749 0.00044383 0.00042828 60 0.00093137 0.00020034 -0.00023976 61 0.00033724 0.00042977 -0.00009433 62 0.00092824 -0.00069443 -0.00005184 63 -0.00000827 -0.00041146 -0.00021139 64 -0.00076256 0.00003708 0.00057021 65 0.00001187 -0.00025493 0.00012609 66 -0.00014888 -0.00034938 0.00028415 67 0.00021594 -0.00017691 0.00017737 68 0.00047734 -0.00028553 -0.00043572 69 -0.00079440 -0.00052216 -0.00005745 70 -0.00014729 0.00045421 0.00061146 71 0.00034630 0.00102107 -0.00059662 72 0.00035533 0.00083225 0.00000615 73 0.00041694 0.00002571 -0.00041022 74 0.00085479 0.00054794 0.00032022 75 -0.00101273 -0.00067861 -0.00022277 76 -0.00013279 0.00001232 -0.00038003 77 0.00003738 -0.00021906 -0.00023074 78 0.00017670 0.00006925 -0.00005355 79 -0.00053034 0.00048453 -0.00023255 80 -0.00006875 -0.00026941 -0.00056494 81 0.00062752 0.00035136 0.00023393 82 -0.00015542 0.00024724 0.00034970 83 -0.00000073 0.00002026 0.00024768 84 -0.00002267 0.00025572 0.00027898 85 -0.00019101 0.00019589 -0.00021260 Difference Gradient: (RMS * DE: 0.009408) 1 0.00256511 -0.00033190 0.00014612 2 -0.00005951 -0.00140096 -0.00273227 3 0.00486307 0.00014506 0.00683653 4 -0.00032989 -0.00038302 0.00014938 5 -0.00014068 -0.00017907 0.00026851 6 0.00006729 -0.00000037 0.00009935 7 -0.00131715 -0.00030000 -0.00003457 8 0.00006473 -0.00016089 -0.00017196 9 -0.00155244 -0.00102834 0.00141685 10 0.00056616 -0.00020926 0.00057841 11 -0.00118010 -0.00318922 0.00759660 12 0.00001272 0.00044351 -0.00039563 13 -0.00239991 -0.00240920 -0.00164012 14 -0.00019140 -0.00001219 -0.00027088 15 0.00013433 0.00066000 -0.00005053 16 -0.00225882 -0.00037146 -0.00016528 17 -0.00147343 0.00017416 -0.00266719 18 -0.01401508 -0.00107054 0.00784050 19 -0.00334492 0.00104637 -0.00138156 20 -0.04206402 -0.01423869 0.00530203 21 -0.00175624 0.00038791 0.00039336 22 0.00069066 -0.00068907 -0.00043829 23 -0.00011823 0.00012863 0.00000702 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0.00102540 -0.00059614 72 0.00034726 0.00083980 0.00001463 73 0.00041414 0.00002224 -0.00040832 74 0.00085933 0.00054919 0.00032436 75 -0.00101383 -0.00067932 -0.00022420 76 -0.00013270 0.00001276 -0.00037974 77 0.00003803 -0.00021525 -0.00023417 78 0.00017640 0.00006953 -0.00005293 79 -0.00053131 0.00048211 -0.00023136 80 -0.00006870 -0.00026918 -0.00056509 81 0.00062741 0.00035127 0.00023347 82 -0.00015515 0.00024795 0.00034929 83 -0.00000110 0.00002049 0.00024759 84 -0.00002288 0.00025587 0.00027895 85 -0.00019135 0.00019606 -0.00021270 Geometry at Step 5 6 -0.3907624 -0.0811693 -0.0006050 6 0.0475257 -0.9284751 -1.1775754 6 0.6767156 -0.1287349 1.0799927 6 -0.5140753 1.3397154 -0.5198843 6 -0.6385001 1.7676176 -1.8259195 1 -0.7041921 1.2448396 -2.7675323 6 -0.6852817 -1.7240543 -2.0254079 1 -1.7146381 -2.0423863 -2.0174087 6 0.6209137 -0.5113479 2.4003685 1 -0.1870522 -0.8517977 3.0283140 7 1.8941848 -0.3697449 2.8523625 7 -0.5840252 3.1143728 -1.7445798 7 0.1876557 -2.0672101 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5.7384016 -1.7847814 -0.5454236 6 7.6460203 -0.2615677 -0.5642104 6 6.5064141 -2.7273437 0.1268488 1 4.7083096 -1.9992651 -0.8134540 6 8.3955284 -1.2183527 0.1215208 1 8.0814152 0.6937810 -0.8400752 6 7.8376116 -2.4507561 0.4911972 1 6.0674742 -3.6892622 0.3810712 1 9.4272337 -0.9960992 0.3814449 6 8.6241285 -3.4511973 1.2964402 1 8.4999659 -4.4679848 0.9078282 1 9.6913956 -3.2107230 1.3076439 1 8.2740861 -3.4594497 2.3375480 Energy of First State: -2759.6106953700 Energy of Second State: -2759.6107075000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001260 (0.000700) NO RMS Gradient El.: 0.000352 (0.000500) YES Max Change of X: 0.003327 (0.004000) YES RMS Change of X: 0.000862 (0.002500) YES Difference in E: 0.000012 (0.000050) YES Overall Effective Gradient: 1 -0.00060008 0.00016721 -0.00005272 2 0.00021034 0.00010370 0.00003159 3 0.00061315 -0.00005187 0.00000629 4 -0.00005638 -0.00029384 0.00014155 5 -0.00004864 -0.00005510 -0.00045429 6 0.00023460 -0.00018746 -0.00008164 7 -0.00117608 -0.00053496 -0.00052246 8 0.00046285 0.00013272 0.00007915 9 0.00001444 0.00035583 -0.00001521 10 0.00017304 0.00018631 0.00032671 11 -0.00082374 0.00021550 0.00012374 12 -0.00004564 0.00043210 0.00029347 13 0.00024478 0.00023338 0.00040426 14 -0.00037577 0.00016350 -0.00035665 15 -0.00016334 -0.00037482 0.00001860 16 0.00023135 0.00033863 0.00033467 17 -0.00023442 -0.00004476 0.00025582 18 0.00034977 -0.00039693 0.00020300 19 0.00048184 0.00024970 -0.00013838 20 -0.00018580 0.00005272 0.00062174 21 0.00058784 -0.00019504 -0.00000567 22 -0.00006573 0.00009639 0.00007808 23 -0.00009171 0.00003897 -0.00002542 24 0.00043209 0.00031845 0.00013787 25 -0.00000933 -0.00001108 0.00000130 26 -0.00012624 -0.00009064 -0.00031090 27 0.00023036 -0.00016963 -0.00020672 28 -0.00041575 -0.00023186 0.00015360 29 0.00018969 0.00006181 0.00014521 30 -0.00014703 0.00021567 -0.00022902 31 -0.00017768 -0.00005301 0.00008334 32 -0.00036280 -0.00119718 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0.00007736 Difference Gradient: (RMS * DE: 0.009403) 1 0.00256651 -0.00033085 0.00014856 2 -0.00005707 -0.00139788 -0.00272883 3 0.00486056 0.00014371 0.00682664 4 -0.00033123 -0.00038479 0.00014736 5 -0.00013978 -0.00017847 0.00026744 6 0.00006708 -0.00000034 0.00009902 7 -0.00131827 -0.00030052 -0.00003547 8 0.00006615 -0.00016042 -0.00017174 9 -0.00155282 -0.00102680 0.00141790 10 0.00056795 -0.00020763 0.00057747 11 -0.00117026 -0.00318487 0.00759702 12 0.00001191 0.00044352 -0.00039664 13 -0.00239499 -0.00240593 -0.00163718 14 -0.00019188 -0.00001195 -0.00027075 15 0.00013451 0.00065945 -0.00005013 16 -0.00225796 -0.00037175 -0.00017076 17 -0.00147597 0.00019205 -0.00266291 18 -0.01404693 -0.00106531 0.00784869 19 -0.00334614 0.00103542 -0.00138337 20 -0.04203136 -0.01427336 0.00537186 21 -0.00175569 0.00038756 0.00039285 22 0.00068973 -0.00068667 -0.00043920 23 -0.00011830 0.00012843 0.00000758 24 -0.00014499 0.00004711 0.00008924 25 0.00002401 0.00007224 0.00006092 26 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0.00010512 53 0.00007387 -0.00010201 -0.00001444 54 0.00000706 -0.00004219 -0.00001271 55 0.00006134 -0.00011626 -0.00002723 56 0.00000632 -0.00001553 0.00000269 57 -0.00049471 -0.00001960 -0.00041826 58 -0.00009159 0.00034915 0.00060186 59 -0.00002865 -0.00023313 0.00087607 60 0.00080502 0.00016969 0.00016997 61 0.00002797 -0.00004261 0.00006508 62 -0.00079236 -0.00082946 0.00064292 63 -0.00013917 0.00020243 -0.00002316 64 0.00015127 -0.00041274 -0.00059399 65 0.00007372 0.00004330 0.00007885 66 0.00100564 0.00089491 -0.00004199 67 -0.00014212 -0.00009899 0.00014522 68 0.02101057 0.05398082 0.06479530 69 0.01848832 -0.05383895 -0.07130961 70 0.04409372 0.00135019 -0.03551071 71 -0.00431931 0.00747337 0.00076446 72 -0.01397488 0.01312950 0.01475554 73 -0.00485029 -0.00604346 0.00332501 74 0.00785497 0.00218872 0.00717142 75 -0.00194809 -0.00122789 -0.00248629 76 0.00014755 0.00074514 0.00051258 77 0.00114089 0.00658668 -0.00595825 78 -0.00051889 0.00049962 0.00107732 79 -0.00165110 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0.00007696 0.00061262 21 0.00059082 -0.00019570 -0.00000634 22 -0.00006690 0.00009755 0.00007882 23 -0.00009151 0.00003876 -0.00002543 24 0.00043233 0.00031837 0.00013772 25 -0.00000937 -0.00001120 0.00000120 26 -0.00012602 -0.00009133 -0.00031320 27 0.00023034 -0.00016968 -0.00020654 28 -0.00041560 -0.00023167 0.00015418 29 0.00018984 0.00006221 0.00014453 30 -0.00014714 0.00021564 -0.00022890 31 -0.00017774 -0.00005309 0.00008342 32 -0.00035997 -0.00119766 -0.00051771 33 -0.00011473 0.00013255 -0.00008072 34 -0.00007652 -0.00017607 0.00004386 35 -0.00002429 -0.00003280 -0.00018435 36 -0.00002367 0.00008813 -0.00024388 37 -0.00024932 -0.00007221 -0.00012711 38 -0.00005211 -0.00007021 0.00003034 39 0.00019306 -0.00005188 0.00001306 40 -0.00005109 0.00000905 -0.00003192 41 0.00007534 -0.00021409 0.00012676 42 -0.00026965 0.00023836 -0.00011782 43 0.00021432 0.00028237 -0.00010648 44 -0.00050597 -0.00013254 -0.00005962 45 -0.00004126 0.00001599 0.00003091 46 0.00036068 0.00015566 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-2.7278781 0.1290799 1 4.7078824 -2.0005736 -0.8108663 6 8.3952753 -1.2181076 0.1217542 1 8.0787968 0.6937816 -0.8407045 6 7.8383095 -2.4512031 0.4914698 1 6.0676976 -3.6890515 0.3843985 1 9.4267792 -0.9953676 0.3803391 6 8.6249986 -3.4524497 1.2960536 1 8.5000484 -4.4691846 0.9071748 1 9.6919927 -3.2122745 1.3061315 1 8.2753420 -3.4610586 2.3370635 Energy of First State: -2759.6107093600 Energy of Second State: -2759.6107115100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001949 (0.000700) NO RMS Gradient El.: 0.000437 (0.000500) YES Max Change of X: 0.003072 (0.004000) YES RMS Change of X: 0.000785 (0.002500) YES Difference in E: 0.000002 (0.000050) YES Overall Effective Gradient: 1 -0.00034819 0.00015850 0.00051863 2 -0.00055230 -0.00117614 -0.00140687 3 0.00068360 0.00017909 -0.00047131 4 -0.00004970 0.00029651 -0.00079891 5 -0.00001579 0.00057214 0.00093170 6 0.00028976 -0.00031156 -0.00056709 7 0.00172000 0.00101843 0.00020996 8 -0.00100010 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2 -0.00005566 -0.00139732 -0.00273244 3 0.00487246 0.00014870 0.00682985 4 -0.00033306 -0.00038721 0.00014553 5 -0.00013865 -0.00017808 0.00026749 6 0.00006686 -0.00000035 0.00009883 7 -0.00131473 -0.00029860 -0.00003464 8 0.00006500 -0.00016086 -0.00017174 9 -0.00155561 -0.00102871 0.00142337 10 0.00057065 -0.00020776 0.00057772 11 -0.00117125 -0.00318793 0.00760747 12 0.00001150 0.00044479 -0.00039770 13 -0.00239420 -0.00240691 -0.00163913 14 -0.00019292 -0.00001132 -0.00027128 15 0.00013453 0.00065915 -0.00005022 16 -0.00225843 -0.00036732 -0.00016764 17 -0.00148849 0.00019397 -0.00265044 18 -0.01408751 -0.00105813 0.00785534 19 -0.00334634 0.00103584 -0.00138898 20 -0.04201132 -0.01428493 0.00536550 21 -0.00175585 0.00038943 0.00039210 22 0.00069000 -0.00068638 -0.00044079 23 -0.00011858 0.00012860 0.00000789 24 -0.00014520 0.00004696 0.00008939 25 0.00002481 0.00007190 0.00006104 26 -0.00012866 0.00040840 0.00135359 27 0.00001556 0.00002909 -0.00010481 28 -0.00008645 -0.00011217 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0.00047279 0.00123910 -0.00072570 83 -0.00063239 0.00038853 -0.00015374 84 -0.00035677 0.00025015 -0.00004416 85 -0.00060124 0.00029785 -0.00016726 Parallel Gradient: (RMS: 0.000437) 1 -0.00034896 0.00015860 0.00051859 2 -0.00055229 -0.00117572 -0.00140605 3 0.00068213 0.00017904 -0.00047337 4 -0.00004960 0.00029663 -0.00079895 5 -0.00001574 0.00057219 0.00093162 6 0.00028974 -0.00031156 -0.00056712 7 0.00172040 0.00101852 0.00020997 8 -0.00100012 -0.00041689 0.00009887 9 -0.00043493 0.00006660 0.00055444 10 0.00026344 0.00001840 0.00062259 11 -0.00019723 0.00029988 -0.00001753 12 -0.00012577 -0.00019178 -0.00009688 13 -0.00066005 -0.00006652 0.00045856 14 -0.00023753 -0.00036447 0.00012583 15 -0.00022243 -0.00021826 -0.00037634 16 -0.00007173 0.00020350 0.00045266 17 -0.00013991 0.00045891 0.00082091 18 0.00066440 -0.00032265 -0.00011589 19 0.00015665 0.00019063 0.00001605 20 0.00041145 0.00009262 0.00052507 21 0.00023085 -0.00039517 -0.00018698 22 -0.00014020 0.00038103 0.00012036 23 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76 0.00060603 0.00030341 -0.00028681 77 0.00053419 0.00063395 0.00016466 78 0.00029598 0.00159858 -0.00056943 79 -0.00023154 -0.00055329 -0.00008640 80 -0.00073670 -0.00079772 -0.00046283 81 0.00008850 0.00045835 -0.00013538 82 -0.00030025 0.00013542 -0.00030083 83 0.00007322 0.00007673 0.00068137 84 -0.00067115 0.00024078 0.00007981 85 -0.00035939 -0.00000162 -0.00016989 Geometry at Step 7 6 -0.3906924 -0.0812485 -0.0006187 6 0.0482308 -0.9279190 -1.1772115 6 0.6758146 -0.1299325 1.0803838 6 -0.5119074 1.3399717 -0.5194947 6 -0.6390547 1.7679491 -1.8252441 1 -0.7051227 1.2462558 -2.7671873 6 -0.6857436 -1.7230687 -2.0241186 1 -1.7150668 -2.0421434 -2.0148251 6 0.6212571 -0.5134245 2.4006635 1 -0.1844034 -0.8567754 3.0308820 7 1.8947861 -0.3697592 2.8517302 7 -0.5840969 3.1145206 -1.7441298 7 0.1872555 -2.0663539 -3.0073864 7 -0.3915179 2.4384479 0.2828095 7 -0.4254296 3.5119065 -0.4611824 7 1.3882440 -1.5309014 -2.8137092 7 1.3013986 -0.8378042 -1.7017134 7 1.9709448 0.2094027 0.8286152 7 2.7142866 0.0571357 1.9004324 29 2.8197078 0.2549881 -0.9644740 8 -1.5964473 -0.6608128 0.4699418 6 -2.4562450 0.1996250 1.2300807 1 -2.9541853 0.9340184 0.5865048 1 -3.2037354 -0.4588565 1.6780335 1 -1.9143227 0.7284020 2.0217075 6 -0.1146488 -2.7508861 -4.2783771 1 0.8438577 -3.1051830 -4.6626272 1 -0.7433763 -3.6111339 -4.0433100 6 -0.3387649 4.0442980 -2.8573495 1 -1.1730246 3.9791172 -3.5596988 1 -0.3255700 5.0438675 -2.4168775 6 2.4517556 -0.7628194 4.1615611 1 3.2392646 -0.0401594 4.3821423 1 1.6487439 -0.6473928 4.8908084 6 -0.8005033 -1.7962813 -5.2348245 6 -0.1083512 -0.6785724 -5.7234715 6 -2.1338482 -1.9997977 -5.6046060 6 -0.7475353 0.2240726 -6.5739270 1 0.9262539 -0.5148851 -5.4328538 6 -2.7720238 -1.0974958 -6.4612789 1 -2.6714613 -2.8640158 -5.2224348 6 -2.0811945 0.0159549 -6.9442645 1 -0.2037772 1.0845655 -6.9534253 1 -3.8071202 -1.2644431 -6.7463201 1 -2.5770471 0.7192421 -7.6074601 6 2.9792494 -2.1819908 4.1264847 6 2.2830644 -3.2104910 4.7714460 6 4.1632420 -2.4771456 3.4335031 6 2.7632642 -4.5227019 4.7273553 1 1.3688859 -2.9832574 5.3139799 6 4.6393528 -3.7879733 3.3859673 1 4.7090096 -1.6825117 2.9329955 6 3.9394954 -4.8135077 4.0320807 1 2.2192825 -5.3142005 5.2350523 1 5.5587417 -4.0071203 2.8502800 1 4.3122332 -5.8331018 3.9960846 6 0.9789317 3.6704754 -3.5073862 6 1.0198707 3.1335077 -4.7980330 6 2.1603970 3.7462739 -2.7538998 6 2.2289525 2.6709107 -5.3296370 1 0.1049349 3.0606952 -5.3807182 6 3.3649910 3.2878369 -3.2844057 1 2.1285946 4.1446377 -1.7427661 6 3.3995972 2.7386538 -4.5716218 1 2.2521621 2.2529113 -6.3329004 1 4.2719859 3.3429190 -2.6934481 1 4.3366650 2.3624080 -4.9720467 7 4.2874500 1.3134443 -0.4171758 16 5.2750575 0.7317165 -1.5267403 8 4.1569110 -0.0175847 -2.3316379 8 6.1098308 1.6866406 -2.2616721 6 6.3167908 -0.5583986 -0.8829849 6 5.7369875 -1.7873437 -0.5411969 6 7.6434031 -0.2634174 -0.5646552 6 6.5075142 -2.7280784 0.1306635 1 4.7073120 -2.0017772 -0.8084705 6 8.3945130 -1.2181927 0.1217850 1 8.0764389 0.6925558 -0.8407604 6 7.8391523 -2.4514232 0.4918513 1 6.0684709 -3.6880692 0.3874708 1 9.4262538 -0.9952160 0.3795186 6 8.6258563 -3.4535931 1.2958464 1 8.5000652 -4.4701735 0.9060945 1 9.6929885 -3.2137432 1.3048006 1 8.2766607 -3.4623831 2.3368508 Energy of First State: -2759.6107246400 Energy of Second State: -2759.6107267900 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001574 (0.000700) NO RMS Gradient El.: 0.000376 (0.000500) YES Max Change of X: 0.002645 (0.004000) YES RMS Change of X: 0.000634 (0.002500) YES Difference in E: 0.000002 (0.000050) YES Overall Effective Gradient: 1 -0.00006804 -0.00006911 0.00006678 2 0.00095103 0.00006040 -0.00030521 3 0.00047387 0.00014092 -0.00022011 4 0.00006092 -0.00021481 0.00005456 5 -0.00020286 -0.00018341 -0.00048481 6 0.00038525 0.00016509 0.00005839 7 -0.00157448 -0.00009033 0.00011417 8 0.00017977 -0.00004535 0.00015849 9 0.00008095 0.00031100 -0.00025368 10 -0.00004656 -0.00022340 0.00104069 11 0.00003851 0.00016397 -0.00029293 12 -0.00011115 0.00015078 -0.00038558 13 0.00094219 0.00045246 0.00033502 14 -0.00011447 0.00000977 -0.00008096 15 -0.00025069 -0.00023526 0.00010668 16 -0.00024489 0.00002492 0.00042699 17 -0.00082989 -0.00006781 0.00024081 18 0.00045394 -0.00030592 0.00031797 19 0.00004176 0.00010246 -0.00004206 20 0.00100393 0.00009727 0.00013564 21 -0.00055134 -0.00005672 0.00011786 22 0.00023132 0.00021823 -0.00014535 23 -0.00021410 0.00010399 -0.00012792 24 0.00018807 -0.00021025 0.00010886 25 0.00028183 0.00005360 0.00000164 26 -0.00014311 -0.00028226 -0.00039091 27 -0.00013484 0.00000705 0.00001466 28 0.00019685 0.00037843 0.00017850 29 0.00013215 0.00001040 0.00011893 30 0.00001613 0.00025769 -0.00002339 31 -0.00026848 0.00002325 0.00003924 32 -0.00017562 0.00001954 0.00030089 33 -0.00025756 -0.00032592 -0.00058698 34 -0.00024006 -0.00050860 0.00011235 35 -0.00024611 0.00019170 -0.00050234 36 0.00034359 0.00009620 -0.00004119 37 -0.00034797 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31 0.00003021 0.00004363 -0.00005082 32 -0.00166520 0.00027774 -0.00159671 33 0.00014961 -0.00004662 0.00017562 34 0.00028362 -0.00020779 0.00045727 35 0.00003888 -0.00033207 -0.00006286 36 0.00002179 0.00002401 -0.00005746 37 0.00008107 0.00014225 -0.00013631 38 -0.00007633 -0.00003854 0.00000319 39 -0.00005032 -0.00004766 0.00009461 40 -0.00003968 0.00002347 0.00001728 41 0.00000593 -0.00001405 0.00000866 42 -0.00000913 0.00004773 -0.00003765 43 0.00001181 0.00002712 -0.00001645 44 -0.00003460 0.00001575 -0.00001518 45 -0.00002053 0.00001316 -0.00002023 46 0.00000856 0.00030427 0.00047161 47 0.00035615 -0.00008044 -0.00007469 48 -0.00011702 -0.00031962 0.00016078 49 0.00000947 -0.00002969 -0.00007822 50 0.00001460 0.00003808 -0.00002056 51 -0.00007929 -0.00000119 0.00001342 52 -0.00012720 0.00008628 0.00010502 53 0.00007474 -0.00010268 -0.00001386 54 0.00000713 -0.00004245 -0.00001263 55 0.00006260 -0.00011629 -0.00002893 56 0.00000628 -0.00001569 0.00000263 57 -0.00049631 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-0.00035716 0.00025097 -0.00004375 85 -0.00060275 0.00029895 -0.00016659 Parallel Gradient: (RMS: 0.000376) 1 -0.00006881 -0.00006901 0.00006674 2 0.00095104 0.00006082 -0.00030438 3 0.00047240 0.00014087 -0.00022217 4 0.00006102 -0.00021470 0.00005451 5 -0.00020282 -0.00018336 -0.00048489 6 0.00038523 0.00016509 0.00005836 7 -0.00157408 -0.00009024 0.00011418 8 0.00017975 -0.00004530 0.00015855 9 0.00008142 0.00031131 -0.00025411 10 -0.00004673 -0.00022334 0.00104052 11 0.00003886 0.00016493 -0.00029522 12 -0.00011115 0.00015065 -0.00038546 13 0.00094291 0.00045318 0.00033551 14 -0.00011442 0.00000977 -0.00008088 15 -0.00025073 -0.00023546 0.00010669 16 -0.00024421 0.00002503 0.00042704 17 -0.00082944 -0.00006787 0.00024160 18 0.00045819 -0.00030560 0.00031561 19 0.00004277 0.00010214 -0.00004164 20 0.00101658 0.00010158 0.00013404 21 -0.00055081 -0.00005684 0.00011774 22 0.00023111 0.00021843 -0.00014522 23 -0.00021407 0.00010395 -0.00012792 24 0.00018811 -0.00021026 0.00010883 25 0.00028182 0.00005358 0.00000162 26 -0.00014307 -0.00028238 -0.00039132 27 -0.00013484 0.00000704 0.00001469 28 0.00019687 0.00037846 0.00017860 29 0.00013218 0.00001047 0.00011881 30 0.00001611 0.00025768 -0.00002337 31 -0.00026849 0.00002323 0.00003925 32 -0.00017511 0.00001946 0.00030137 33 -0.00025761 -0.00032591 -0.00058703 34 -0.00024015 -0.00050854 0.00011221 35 -0.00024612 0.00019180 -0.00050232 36 0.00034358 0.00009620 -0.00004117 37 -0.00034800 -0.00022465 -0.00008256 38 -0.00007583 0.00007510 -0.00008781 39 -0.00032222 -0.00017637 -0.00002467 40 -0.00017892 0.00003668 -0.00000922 41 0.00034749 0.00003168 0.00014121 42 -0.00025615 0.00023733 -0.00019848 43 -0.00000603 -0.00026901 0.00007671 44 0.00000696 -0.00009062 -0.00001126 45 0.00006904 -0.00003176 0.00024159 46 -0.00036617 0.00029037 0.00007165 47 -0.00094432 -0.00016155 0.00066251 48 0.00095940 0.00064967 -0.00062606 49 -0.00037065 -0.00041561 0.00054617 50 0.00042286 0.00011359 -0.00028127 51 0.00085185 -0.00001914 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0.00056261 -0.00022746 79 0.00060316 0.00001594 -0.00024672 80 -0.00028284 0.00024169 -0.00062557 81 0.00014526 0.00036900 -0.00013471 82 -0.00035261 -0.00005621 0.00030225 83 0.00003085 -0.00022835 0.00052544 84 -0.00062530 0.00030437 -0.00004024 85 -0.00037322 0.00001873 -0.00031389 Geometry at Step 8 6 -0.3906804 -0.0811215 -0.0005839 6 0.0482731 -0.9277528 -1.1769908 6 0.6750882 -0.1303849 1.0807916 6 -0.5111878 1.3400439 -0.5191655 6 -0.6390755 1.7679877 -1.8247576 1 -0.7058494 1.2466903 -2.7669680 6 -0.6852953 -1.7228775 -2.0236241 1 -1.7149726 -2.0418952 -2.0142156 6 0.6214272 -0.5144175 2.4007829 1 -0.1837682 -0.8582189 3.0306814 7 1.8949325 -0.3700419 2.8516371 7 -0.5839632 3.1145569 -1.7437533 7 0.1867717 -2.0661872 -3.0071290 7 -0.3899396 2.4387321 0.2828286 7 -0.4242975 3.5121277 -0.4609525 7 1.3882743 -1.5310576 -2.8141695 7 1.3018157 -0.8378777 -1.7022025 7 1.9699443 0.2097826 0.8285059 7 2.7140733 0.0573688 1.8999422 29 2.8193780 0.2545858 -0.9653963 8 -1.5970106 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5.3136736 6 4.6388751 -3.7870937 3.3856635 1 4.7079681 -1.6813382 2.9323408 6 3.9397806 -4.8122958 4.0320523 1 2.2196098 -5.3141566 5.2350084 1 5.5589876 -4.0059420 2.8500393 1 4.3126749 -5.8326382 3.9957446 6 0.9789721 3.6705655 -3.5072316 6 1.0193658 3.1331302 -4.7977425 6 2.1603091 3.7466793 -2.7546543 6 2.2284508 2.6705556 -5.3301817 1 0.1044212 3.0591921 -5.3798882 6 3.3645071 3.2889643 -3.2853583 1 2.1287168 4.1457361 -1.7428528 6 3.3996299 2.7392494 -4.5722400 1 2.2516585 2.2533610 -6.3332479 1 4.2720728 3.3445139 -2.6948745 1 4.3364747 2.3632500 -4.9732697 7 4.2869630 1.3133892 -0.4172248 16 5.2746056 0.7307969 -1.5259183 8 4.1574991 -0.0179027 -2.3316739 8 6.1103233 1.6848801 -2.2606946 6 6.3156640 -0.5592167 -0.8825491 6 5.7369192 -1.7874515 -0.5398656 6 7.6421857 -0.2645826 -0.5648943 6 6.5078437 -2.7276022 0.1315913 1 4.7067926 -2.0028187 -0.8063830 6 8.3942734 -1.2185491 0.1216023 1 8.0750586 0.6910532 -0.8405265 6 7.8392503 -2.4518166 0.4923973 1 6.0693340 -3.6873357 0.3901157 1 9.4257042 -0.9955295 0.3790668 6 8.6266864 -3.4543410 1.2954035 1 8.5000461 -4.4706443 0.9048366 1 9.6942575 -3.2150299 1.3038926 1 8.2779113 -3.4633096 2.3370163 Energy of First State: -2759.6107391700 Energy of Second State: -2759.6107480000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001112 (0.000700) NO RMS Gradient El.: 0.000300 (0.000500) YES Max Change of X: 0.003031 (0.004000) YES RMS Change of X: 0.000697 (0.002500) YES Difference in E: 0.000009 (0.000050) YES Overall Effective Gradient: 1 0.00012610 -0.00002933 -0.00004801 2 -0.00030136 -0.00010343 0.00000249 3 0.00000236 0.00000640 0.00004780 4 0.00002585 -0.00050262 0.00010493 5 -0.00014147 -0.00029213 -0.00018894 6 0.00037900 0.00018750 -0.00008312 7 -0.00015294 0.00028549 0.00017900 8 -0.00022733 -0.00018079 0.00012928 9 -0.00008238 0.00011982 -0.00015503 10 0.00033051 -0.00005919 0.00066823 11 -0.00013947 -0.00011370 0.00003284 12 -0.00014724 -0.00006949 -0.00019646 13 -0.00018979 0.00045754 0.00057872 14 -0.00005767 0.00028443 -0.00048735 15 -0.00026137 -0.00016783 0.00031966 16 0.00023479 -0.00010572 -0.00000784 17 -0.00016823 -0.00008576 -0.00006713 18 0.00001465 -0.00012651 0.00029964 19 0.00050877 0.00005644 -0.00011241 20 0.00101394 -0.00013686 -0.00036364 21 -0.00041441 0.00020416 0.00000172 22 0.00011247 -0.00007800 -0.00009057 23 -0.00019450 0.00012820 -0.00012918 24 0.00009625 -0.00021783 0.00008290 25 0.00039389 0.00017634 -0.00000723 26 0.00023175 0.00009610 -0.00041294 27 -0.00039443 0.00006526 0.00007038 28 0.00028921 0.00043906 0.00017980 29 -0.00009702 0.00001075 -0.00013708 30 0.00000554 0.00023860 0.00003769 31 -0.00019010 0.00008772 0.00005540 32 -0.00036595 0.00007302 0.00038875 33 0.00008213 -0.00012347 -0.00045050 34 -0.00025415 -0.00048555 0.00004627 35 -0.00011389 -0.00003404 -0.00017107 36 -0.00006625 0.00000934 -0.00012507 37 0.00003549 -0.00003912 -0.00006921 38 -0.00039469 -0.00019278 -0.00004693 39 -0.00022522 -0.00015708 0.00000414 40 -0.00002884 0.00021880 -0.00008140 41 0.00025689 0.00000665 0.00013446 42 0.00007284 -0.00007789 0.00009759 43 0.00000914 -0.00017800 0.00000496 44 0.00001762 -0.00004770 -0.00004667 45 -0.00003821 0.00010989 0.00014791 46 -0.00002015 0.00019029 -0.00022928 47 0.00002076 -0.00050218 -0.00001689 48 -0.00006435 -0.00049244 0.00006152 49 -0.00005532 -0.00004132 0.00020698 50 -0.00010022 0.00020588 0.00004056 51 -0.00021245 0.00003133 0.00037576 52 0.00011793 -0.00012059 0.00000525 53 -0.00013621 0.00063654 0.00004685 54 -0.00003687 -0.00013970 0.00019027 55 0.00027559 -0.00010647 0.00001713 56 -0.00005086 -0.00046234 -0.00017923 57 0.00019349 0.00018406 0.00046426 58 -0.00027336 0.00021618 -0.00029561 59 0.00047181 -0.00111223 -0.00074475 60 -0.00041526 -0.00049240 -0.00019858 61 0.00020926 0.00000982 -0.00014409 62 -0.00091847 0.00026251 0.00035891 63 0.00011919 0.00003083 0.00064698 64 0.00097740 -0.00016159 0.00027177 65 0.00025216 0.00054843 0.00020752 66 0.00017268 -0.00006470 0.00020321 67 -0.00006227 -0.00042266 0.00036549 68 0.00022755 0.00036303 -0.00017729 69 0.00025065 0.00039961 -0.00051259 70 0.00084520 0.00003119 -0.00029141 71 -0.00030090 -0.00010991 0.00060286 72 -0.00002598 -0.00049815 -0.00048119 73 0.00087174 -0.00003181 0.00038585 74 -0.00018409 0.00072277 -0.00051474 75 0.00045373 0.00028723 -0.00026939 76 -0.00013153 0.00016832 -0.00057820 77 0.00003263 0.00089293 0.00020036 78 -0.00053805 -0.00001569 0.00004061 79 -0.00017998 -0.00053340 -0.00008230 80 -0.00005420 0.00029143 -0.00044424 81 -0.00026989 0.00015188 -0.00014213 82 -0.00023772 -0.00004776 -0.00008685 83 -0.00002871 -0.00033680 0.00035351 84 -0.00021124 0.00030155 0.00002138 85 -0.00057596 0.00010964 0.00018496 Difference Gradient: (RMS * DE: 0.009412) 1 0.00257061 -0.00033012 0.00015433 2 -0.00005090 -0.00139959 -0.00273459 3 0.00488876 0.00016820 0.00683393 4 -0.00033573 -0.00038933 0.00014491 5 -0.00013675 -0.00017888 0.00026782 6 0.00006672 -0.00000040 0.00009873 7 -0.00131822 -0.00029868 -0.00003360 8 0.00006650 -0.00016095 -0.00017282 9 -0.00155139 -0.00103336 0.00142905 10 0.00057272 -0.00021018 0.00057877 11 -0.00116632 -0.00320350 0.00762377 12 0.00001039 0.00044664 -0.00039859 13 -0.00239283 -0.00240556 -0.00163961 14 -0.00019481 -0.00001270 -0.00027143 15 0.00013477 0.00065931 -0.00005098 16 -0.00226228 -0.00036456 -0.00016192 17 -0.00148686 0.00020024 -0.00263244 18 -0.01410307 -0.00101522 0.00784623 19 -0.00335275 0.00105257 -0.00141909 20 -0.04200269 -0.01433360 0.00525623 21 -0.00175539 0.00039392 0.00039245 22 0.00069090 -0.00068673 -0.00044348 23 -0.00011905 0.00012908 0.00000807 24 -0.00014545 0.00004687 0.00008969 25 0.00002641 0.00007151 0.00006139 26 -0.00012934 0.00040702 0.00135261 27 0.00001565 0.00002929 -0.00010461 28 -0.00008668 -0.00011218 -0.00034122 29 -0.00009138 -0.00023545 0.00040490 30 0.00006317 0.00001833 -0.00007660 31 0.00003012 0.00004360 -0.00005080 32 -0.00166516 0.00027457 -0.00159840 33 0.00014927 -0.00004627 0.00017572 34 0.00028386 -0.00020775 0.00045726 35 0.00003897 -0.00033224 -0.00006319 36 0.00002185 0.00002421 -0.00005755 37 0.00008120 0.00014233 -0.00013621 38 -0.00007652 -0.00003851 0.00000315 39 -0.00005027 -0.00004778 0.00009476 40 -0.00003971 0.00002357 0.00001728 41 0.00000588 -0.00001412 0.00000874 42 -0.00000905 0.00004766 -0.00003769 43 0.00001181 0.00002710 -0.00001646 44 -0.00003461 0.00001575 -0.00001520 45 -0.00002055 0.00001320 -0.00002026 46 0.00000962 0.00030461 0.00047294 47 0.00035673 -0.00008011 -0.00007518 48 -0.00011744 -0.00032012 0.00016138 49 0.00000949 -0.00002982 -0.00007852 50 0.00001454 0.00003810 -0.00002037 51 -0.00008013 -0.00000161 0.00001327 52 -0.00012725 0.00008684 0.00010502 53 0.00007521 -0.00010253 -0.00001364 54 0.00000717 -0.00004246 -0.00001257 55 0.00006311 -0.00011624 -0.00002955 56 0.00000627 -0.00001586 0.00000252 57 -0.00049513 -0.00001950 -0.00041499 58 -0.00009128 0.00034807 0.00060118 59 -0.00003559 -0.00023540 0.00087817 60 0.00080607 0.00017075 0.00016494 61 0.00002814 -0.00004223 0.00006500 62 -0.00075976 -0.00083672 0.00064725 63 -0.00013870 0.00020230 -0.00002345 64 0.00014497 -0.00041649 -0.00059351 65 0.00007258 0.00004262 0.00007891 66 0.00099489 0.00088091 -0.00003407 67 -0.00014029 -0.00009854 0.00014417 68 0.02057889 0.05405756 0.06484250 69 0.01886673 -0.05404992 -0.07144691 70 0.04414221 0.00148465 -0.03528778 71 -0.00431904 0.00745209 0.00070826 72 -0.01397260 0.01316604 0.01473342 73 -0.00484864 -0.00610110 0.00336753 74 0.00788998 0.00222351 0.00716402 75 -0.00200904 -0.00121191 -0.00248701 76 0.00014673 0.00073569 0.00051631 77 0.00113691 0.00659546 -0.00598407 78 -0.00052738 0.00050922 0.00108302 79 -0.00161453 -0.00419748 0.00206682 80 0.00009232 0.00040417 -0.00026288 81 -0.00019742 -0.00014047 -0.00078481 82 0.00047387 0.00123932 -0.00072568 83 -0.00063377 0.00038837 -0.00015473 84 -0.00035715 0.00025200 -0.00004352 85 -0.00060312 0.00029893 -0.00016642 Parallel Gradient: (RMS: 0.000299) 1 0.00012293 -0.00002892 -0.00004820 2 -0.00030130 -0.00010170 0.00000587 3 -0.00000369 0.00000620 0.00003935 4 0.00002626 -0.00050214 0.00010475 5 -0.00014131 -0.00029191 -0.00018927 6 0.00037891 0.00018750 -0.00008324 7 -0.00015131 0.00028586 0.00017904 8 -0.00022741 -0.00018059 0.00012949 9 -0.00008047 0.00012110 -0.00015679 10 0.00032981 -0.00005893 0.00066752 11 -0.00013803 -0.00010974 0.00002342 12 -0.00014725 -0.00007004 -0.00019597 13 -0.00018683 0.00046052 0.00058074 14 -0.00005743 0.00028444 -0.00048702 15 -0.00026154 -0.00016864 0.00031972 16 0.00023758 -0.00010527 -0.00000764 17 -0.00016639 -0.00008601 -0.00006388 18 0.00003208 -0.00012526 0.00028994 19 0.00051291 0.00005514 -0.00011066 20 0.00106587 -0.00011914 -0.00037014 21 -0.00041224 0.00020367 0.00000123 22 0.00011161 -0.00007715 -0.00009002 23 -0.00019436 0.00012804 -0.00012919 24 0.00009643 -0.00021789 0.00008279 25 0.00039386 0.00017625 -0.00000731 26 0.00023191 0.00009559 -0.00041461 27 -0.00039445 0.00006522 0.00007051 28 0.00028932 0.00043920 0.00018022 29 -0.00009690 0.00001104 -0.00013758 30 0.00000546 0.00023858 0.00003778 31 -0.00019013 0.00008767 0.00005546 32 -0.00036389 0.00007268 0.00039073 33 0.00008194 -0.00012341 -0.00045072 34 -0.00025450 -0.00048530 0.00004570 35 -0.00011394 -0.00003363 -0.00017100 36 -0.00006628 0.00000931 -0.00012499 37 0.00003539 -0.00003930 -0.00006904 38 -0.00039459 -0.00019273 -0.00004694 39 -0.00022516 -0.00015703 0.00000403 40 -0.00002879 0.00021877 -0.00008142 41 0.00025688 0.00000667 0.00013445 42 0.00007285 -0.00007795 0.00009764 43 0.00000912 -0.00017804 0.00000498 44 0.00001767 -0.00004772 -0.00004665 45 -0.00003818 0.00010987 0.00014793 46 -0.00002017 0.00018991 -0.00022987 47 0.00002032 -0.00050208 -0.00001679 48 -0.00006421 -0.00049205 0.00006132 49 -0.00005533 -0.00004128 0.00020708 50 -0.00010024 0.00020583 0.00004059 51 -0.00021235 0.00003133 0.00037574 52 0.00011809 -0.00012070 0.00000512 53 -0.00013631 0.00063666 0.00004687 54 -0.00003687 -0.00013964 0.00019029 55 0.00027552 -0.00010633 0.00001717 56 -0.00005087 -0.00046232 -0.00017923 57 0.00019410 0.00018408 0.00046477 58 -0.00027325 0.00021575 -0.00029635 59 0.00047185 -0.00111194 -0.00074584 60 -0.00041625 -0.00049261 -0.00019878 61 0.00020922 0.00000988 -0.00014417 62 -0.00091753 0.00026355 0.00035811 63 0.00011936 0.00003058 0.00064701 64 0.00097722 -0.00016107 0.00027251 65 0.00025207 0.00054838 0.00020742 66 0.00017145 -0.00006579 0.00020325 67 -0.00006210 -0.00042254 0.00036531 68 0.00020211 0.00029620 -0.00025745 69 0.00022733 0.00046642 -0.00042427 70 0.00079063 0.00002936 -0.00024779 71 -0.00029556 -0.00011913 0.00060199 72 -0.00000870 -0.00051442 -0.00049940 73 0.00087773 -0.00002427 0.00038168 74 -0.00019384 0.00072002 -0.00052360 75 0.00045621 0.00028873 -0.00026631 76 -0.00013171 0.00016741 -0.00057884 77 0.00003122 0.00088478 0.00020776 78 -0.00053740 -0.00001632 0.00003927 79 -0.00017799 -0.00052821 -0.00008486 80 -0.00005431 0.00029093 -0.00044392 81 -0.00026965 0.00015205 -0.00014116 82 -0.00023831 -0.00004929 -0.00008595 83 -0.00002793 -0.00033728 0.00035370 84 -0.00021080 0.00030124 0.00002144 85 -0.00057522 0.00010927 0.00018517 Geometry at Step 9 6 -0.3907492 -0.0810154 -0.0006089 6 0.0486836 -0.9273002 -1.1765532 6 0.6743449 -0.1308772 1.0811940 6 -0.5104734 1.3404977 -0.5188128 6 -0.6390086 1.7681861 -1.8243518 1 -0.7068651 1.2470209 -2.7665985 6 -0.6851203 -1.7230822 -2.0233547 1 -1.7145616 -2.0414519 -2.0136680 6 0.6217444 -0.5154568 2.4009422 1 -0.1833909 -0.8596713 3.0300302 7 1.8951954 -0.3702100 2.8515030 7 -0.5837120 3.1147344 -1.7432157 7 0.1866091 -2.0663846 -3.0074327 7 -0.3882924 2.4387737 0.2832576 7 -0.4229366 3.5124833 -0.4609687 7 1.3880790 -1.5311065 -2.8145655 7 1.3023485 -0.8379008 -1.7026437 7 1.9689715 0.2102474 0.8281279 7 2.7134109 0.0575514 1.8995991 29 2.8182343 0.2542918 -0.9659904 8 -1.5972805 -0.6599795 0.4672927 6 -2.4573378 0.1989324 1.2293313 1 -2.9547914 0.9346258 0.5871584 1 -3.2052735 -0.4598859 1.6758892 1 -1.9149419 0.7267162 2.0211916 6 -0.1144433 -2.7500549 -4.2770507 1 0.8445208 -3.1033133 -4.6616545 1 -0.7420900 -3.6114372 -4.0433391 6 -0.3391783 4.0439936 -2.8572585 1 -1.1737046 3.9777889 -3.5591992 1 -0.3255941 5.0438833 -2.4173893 6 2.4526504 -0.7615549 4.1613249 1 3.2413790 -0.0395457 4.3818947 1 1.6497344 -0.6445134 4.8907663 6 -0.8000920 -1.7960878 -5.2331628 6 -0.1083603 -0.6785554 -5.7222560 6 -2.1330338 -1.9994448 -5.6037513 6 -0.7467920 0.2238054 -6.5734281 1 0.9264078 -0.5143630 -5.4316038 6 -2.7709326 -1.0976384 -6.4610366 1 -2.6717529 -2.8634282 -5.2221453 6 -2.0801913 0.0155823 -6.9441133 1 -0.2032300 1.0841785 -6.9534322 1 -3.8058496 -1.2643108 -6.7466878 1 -2.5761545 0.7189870 -7.6075278 6 2.9784214 -2.1813887 4.1260103 6 2.2827659 -3.2098508 4.7700732 6 4.1612076 -2.4759930 3.4324880 6 2.7634774 -4.5217989 4.7263378 1 1.3678709 -2.9836639 5.3133165 6 4.6385922 -3.7861636 3.3850350 1 4.7068013 -1.6800840 2.9316766 6 3.9401550 -4.8116574 4.0319890 1 2.2199853 -5.3139903 5.2348075 1 5.5590009 -4.0046526 2.8497955 1 4.3131567 -5.8317624 3.9955386 6 0.9787479 3.6705208 -3.5074024 6 1.0192255 3.1324844 -4.7973067 6 2.1600442 3.7479150 -2.7548863 6 2.2281124 2.6706897 -5.3304756 1 0.1036944 3.0576620 -5.3789557 6 3.3646142 3.2899658 -3.2864622 1 2.1287542 4.1468111 -1.7434596 6 3.3989968 2.7399047 -4.5731795 1 2.2509580 2.2533726 -6.3338076 1 4.2720633 3.3461918 -2.6964709 1 4.3362765 2.3644530 -4.9747508 7 4.2862623 1.3130182 -0.4171724 16 5.2743198 0.7298907 -1.5249013 8 4.1573299 -0.0183240 -2.3315134 8 6.1108761 1.6830128 -2.2599789 6 6.3145860 -0.5596325 -0.8817250 6 5.7361481 -1.7876284 -0.5388006 6 7.6411299 -0.2662802 -0.5647096 6 6.5077509 -2.7274162 0.1327780 1 4.7063658 -2.0040187 -0.8038057 6 8.3940437 -1.2196295 0.1212790 1 8.0740584 0.6896078 -0.8403611 6 7.8394774 -2.4517433 0.4929735 1 6.0702124 -3.6868808 0.3931468 1 9.4253916 -0.9959099 0.3787059 6 8.6277338 -3.4550621 1.2950863 1 8.5000523 -4.4708857 0.9033129 1 9.6956661 -3.2165734 1.3029453 1 8.2796382 -3.4643535 2.3369761 Energy of First State: -2759.6107511400 Energy of Second State: -2759.6107406100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001640 (0.000700) NO RMS Gradient El.: 0.000342 (0.000500) YES Max Change of X: 0.003498 (0.004000) YES RMS Change of X: 0.000779 (0.002500) YES Difference in E: 0.000011 (0.000050) YES Overall Effective Gradient: 1 0.00006350 -0.00031832 -0.00035729 2 -0.00029381 0.00106482 0.00164018 3 -0.00056484 -0.00021169 0.00034662 4 0.00000997 -0.00005018 0.00002510 5 -0.00000554 -0.00039533 -0.00015111 6 0.00034996 0.00018665 -0.00014640 7 -0.00119131 -0.00051756 -0.00025838 8 0.00030929 0.00004520 0.00013563 9 0.00013977 -0.00008421 0.00018741 10 0.00062274 0.00011516 0.00020853 11 0.00007525 -0.00017692 0.00019326 12 -0.00025068 -0.00010591 0.00020653 13 -0.00020188 -0.00034767 -0.00119282 14 0.00000882 -0.00040249 -0.00005668 15 -0.00028108 0.00029504 -0.00032823 16 -0.00003986 -0.00007858 0.00006645 17 0.00092376 0.00001723 -0.00024384 18 0.00004919 0.00024389 -0.00050704 19 0.00003602 -0.00033834 0.00043190 20 0.00040417 -0.00042424 -0.00053574 21 0.00019646 0.00029428 -0.00028131 22 -0.00023625 0.00004300 0.00018332 23 -0.00007540 -0.00001175 0.00006117 24 0.00008114 -0.00009801 0.00003608 25 0.00031643 0.00014740 -0.00021394 26 -0.00030647 0.00090533 0.00064123 27 0.00004754 -0.00000097 -0.00005753 28 0.00029968 0.00036668 0.00010155 29 -0.00006996 0.00000767 -0.00005200 30 -0.00002077 0.00019099 -0.00003811 31 -0.00012208 0.00008970 0.00008530 32 0.00003303 0.00011977 -0.00015094 33 0.00019063 -0.00000391 -0.00020495 34 -0.00045990 -0.00036052 0.00022554 35 0.00024177 -0.00016763 0.00015074 36 -0.00057008 -0.00028701 -0.00010670 37 0.00033073 0.00023384 -0.00010848 38 0.00004240 0.00000611 -0.00004230 39 -0.00005793 -0.00007578 0.00000942 40 -0.00007819 -0.00004702 0.00002631 41 0.00009102 -0.00005258 0.00010419 42 -0.00004216 -0.00018041 0.00011301 43 -0.00013618 -0.00024322 -0.00001057 44 0.00007442 0.00004318 -0.00007637 45 -0.00010316 0.00020561 0.00008537 46 -0.00005458 -0.00072263 -0.00005068 47 0.00067268 0.00031034 -0.00067457 48 -0.00095447 -0.00032058 0.00047461 49 0.00012949 0.00014411 -0.00006673 50 -0.00036859 0.00014172 0.00022156 51 -0.00017770 0.00003312 0.00019798 52 0.00030616 0.00018779 -0.00017371 53 -0.00006307 0.00023065 0.00034160 54 -0.00015825 -0.00042868 0.00037222 55 0.00029831 -0.00012372 0.00008112 56 -0.00016318 -0.00026237 -0.00021978 57 0.00016678 -0.00004049 -0.00021576 58 0.00048271 0.00026638 0.00036621 59 -0.00057192 -0.00032170 0.00040252 60 0.00014182 -0.00020707 0.00050301 61 -0.00010721 -0.00001422 -0.00029008 62 0.00042148 -0.00017133 -0.00005076 63 0.00012912 -0.00020014 0.00021127 64 -0.00037494 -0.00010873 0.00005756 65 0.00026216 0.00042359 -0.00014543 66 -0.00025791 -0.00001230 0.00000113 67 0.00035264 -0.00055660 0.00017745 68 0.00035041 0.00026568 -0.00043109 69 0.00052434 0.00012898 0.00032952 70 0.00068774 0.00008855 -0.00037212 71 -0.00021601 -0.00031066 0.00055557 72 -0.00000438 -0.00001046 -0.00057578 73 0.00032856 0.00084233 -0.00035078 74 -0.00090451 -0.00063307 -0.00026140 75 0.00032153 0.00013105 -0.00039813 76 0.00048265 0.00010713 -0.00031482 77 -0.00053354 0.00001637 0.00014950 78 -0.00043137 0.00024733 -0.00000099 79 0.00001912 0.00081713 -0.00034600 80 0.00025582 0.00047020 -0.00030018 81 -0.00022567 0.00014911 -0.00000456 82 0.00004519 -0.00021241 0.00013349 83 -0.00007601 -0.00040941 0.00016667 84 0.00004007 0.00022521 0.00009051 85 -0.00060560 0.00019844 0.00026571 Difference Gradient: (RMS * DE: 0.009415) 1 0.00256838 -0.00032904 0.00015420 2 -0.00005028 -0.00139906 -0.00273043 3 0.00489140 0.00018114 0.00682430 4 -0.00033620 -0.00039173 0.00014566 5 -0.00013587 -0.00017712 0.00026730 6 0.00006658 -0.00000047 0.00009863 7 -0.00131756 -0.00029847 -0.00003255 8 0.00006674 -0.00016054 -0.00017309 9 -0.00154489 -0.00103478 0.00143027 10 0.00057274 -0.00021118 0.00057849 11 -0.00116417 -0.00320920 0.00761797 12 0.00000959 0.00044504 -0.00039893 13 -0.00239293 -0.00240409 -0.00163582 14 -0.00019562 -0.00001207 -0.00027139 15 0.00013510 0.00065865 -0.00005053 16 -0.00226509 -0.00036722 -0.00016422 17 -0.00146636 0.00020275 -0.00264550 18 -0.01410041 -0.00100277 0.00786190 19 -0.00334901 0.00106244 -0.00142491 20 -0.04203593 -0.01435165 0.00524254 21 -0.00175497 0.00039364 0.00039272 22 0.00069055 -0.00068519 -0.00044379 23 -0.00011889 0.00012891 0.00000834 24 -0.00014517 0.00004690 0.00008958 25 0.00002686 0.00007118 0.00006150 26 -0.00013116 0.00040570 0.00134978 27 0.00001641 0.00002967 -0.00010425 28 -0.00008681 -0.00011204 -0.00034131 29 -0.00009113 -0.00023507 0.00040424 30 0.00006308 0.00001835 -0.00007645 31 0.00003001 0.00004356 -0.00005078 32 -0.00166053 0.00027083 -0.00159788 33 0.00014884 -0.00004594 0.00017586 34 0.00028312 -0.00020713 0.00045633 35 0.00003927 -0.00033277 -0.00006286 36 0.00002208 0.00002466 -0.00005789 37 0.00008116 0.00014245 -0.00013612 38 -0.00007645 -0.00003849 0.00000321 39 -0.00005028 -0.00004789 0.00009490 40 -0.00003983 0.00002346 0.00001722 41 0.00000583 -0.00001419 0.00000883 42 -0.00000902 0.00004762 -0.00003771 43 0.00001177 0.00002703 -0.00001646 44 -0.00003461 0.00001576 -0.00001523 45 -0.00002059 0.00001322 -0.00002029 46 0.00000983 0.00030519 0.00047397 47 0.00035675 -0.00007977 -0.00007554 48 -0.00011707 -0.00032041 0.00016154 49 0.00000949 -0.00002980 -0.00007866 50 0.00001445 0.00003809 -0.00002007 51 -0.00008019 -0.00000150 0.00001269 52 -0.00012742 0.00008695 0.00010502 53 0.00007525 -0.00010237 -0.00001329 54 0.00000721 -0.00004241 -0.00001254 55 0.00006344 -0.00011603 -0.00003020 56 0.00000620 -0.00001581 0.00000240 57 -0.00049521 -0.00002045 -0.00041401 58 -0.00009131 0.00034803 0.00060059 59 -0.00003560 -0.00023571 0.00087602 60 0.00080582 0.00017008 0.00016400 61 0.00002826 -0.00004215 0.00006506 62 -0.00074981 -0.00083450 0.00064810 63 -0.00013881 0.00020285 -0.00002332 64 0.00014272 -0.00041642 -0.00059323 65 0.00007223 0.00004253 0.00007878 66 0.00099015 0.00087646 -0.00003373 67 -0.00013982 -0.00009842 0.00014403 68 0.02047169 0.05409728 0.06482814 69 0.01897902 -0.05414114 -0.07147405 70 0.04413530 0.00151143 -0.03523430 71 -0.00431704 0.00747218 0.00072290 72 -0.01399032 0.01315801 0.01474955 73 -0.00484459 -0.00609300 0.00335341 74 0.00789361 0.00223346 0.00715322 75 -0.00200884 -0.00120604 -0.00247719 76 0.00014688 0.00073121 0.00051616 77 0.00113520 0.00657661 -0.00598440 78 -0.00052872 0.00051016 0.00108565 79 -0.00160964 -0.00418844 0.00205444 80 0.00009106 0.00040351 -0.00026358 81 -0.00019786 -0.00013896 -0.00078341 82 0.00047176 0.00123637 -0.00071430 83 -0.00063267 0.00038831 -0.00015607 84 -0.00035620 0.00025248 -0.00004358 85 -0.00060092 0.00029729 -0.00016555 Parallel Gradient: (RMS: 0.000341) 1 0.00006728 -0.00031881 -0.00035706 2 -0.00029388 0.00106276 0.00163616 3 -0.00055763 -0.00021142 0.00035668 4 0.00000947 -0.00005076 0.00002532 5 -0.00000574 -0.00039559 -0.00015072 6 0.00035006 0.00018665 -0.00014625 7 -0.00119325 -0.00051800 -0.00025843 8 0.00030939 0.00004497 0.00013537 9 0.00013750 -0.00008573 0.00018952 10 0.00062359 0.00011485 0.00020938 11 0.00007354 -0.00018165 0.00020449 12 -0.00025067 -0.00010525 0.00020594 13 -0.00020540 -0.00035121 -0.00119523 14 0.00000853 -0.00040251 -0.00005708 15 -0.00028088 0.00029601 -0.00032830 16 -0.00004320 -0.00007912 0.00006621 17 0.00092160 0.00001753 -0.00024774 18 0.00002840 0.00024241 -0.00049545 19 0.00003108 -0.00033678 0.00042980 20 0.00034220 -0.00044540 -0.00052801 21 0.00019387 0.00029486 -0.00028073 22 -0.00023523 0.00004199 0.00018266 23 -0.00007558 -0.00001156 0.00006118 24 0.00008092 -0.00009794 0.00003622 25 0.00031647 0.00014751 -0.00021385 26 -0.00030667 0.00090593 0.00064322 27 0.00004756 -0.00000092 -0.00005768 28 0.00029955 0.00036652 0.00010104 29 -0.00007010 0.00000733 -0.00005141 30 -0.00002068 0.00019102 -0.00003823 31 -0.00012203 0.00008977 0.00008523 32 0.00003058 0.00012017 -0.00015329 33 0.00019084 -0.00000398 -0.00020469 34 -0.00045948 -0.00036082 0.00022622 35 0.00024183 -0.00016812 0.00015065 36 -0.00057005 -0.00028698 -0.00010679 37 0.00033085 0.00023405 -0.00010868 38 0.00004229 0.00000606 -0.00004229 39 -0.00005800 -0.00007585 0.00000956 40 -0.00007825 -0.00004699 0.00002633 41 0.00009102 -0.00005260 0.00010421 42 -0.00004218 -0.00018034 0.00011296 43 -0.00013616 -0.00024318 -0.00001059 44 0.00007437 0.00004321 -0.00007640 45 -0.00010319 0.00020563 0.00008534 46 -0.00005457 -0.00072218 -0.00004998 47 0.00067321 0.00031023 -0.00067468 48 -0.00095464 -0.00032105 0.00047485 49 0.00012950 0.00014407 -0.00006685 50 -0.00036857 0.00014177 0.00022153 51 -0.00017782 0.00003312 0.00019800 52 0.00030597 0.00018792 -0.00017356 53 -0.00006296 0.00023050 0.00034158 54 -0.00015824 -0.00042874 0.00037220 55 0.00029840 -0.00012389 0.00008107 56 -0.00016317 -0.00026239 -0.00021977 57 0.00016605 -0.00004052 -0.00021637 58 0.00048258 0.00026689 0.00036710 59 -0.00057198 -0.00032204 0.00040381 60 0.00014301 -0.00020682 0.00050325 61 -0.00010716 -0.00001428 -0.00028998 62 0.00042037 -0.00017256 -0.00004980 63 0.00012892 -0.00019984 0.00021124 64 -0.00037473 -0.00010935 0.00005669 65 0.00026227 0.00042366 -0.00014532 66 -0.00025645 -0.00001101 0.00000108 67 0.00035244 -0.00055674 0.00017766 68 0.00038059 0.00034543 -0.00033552 69 0.00055232 0.00004917 0.00022415 70 0.00075280 0.00009078 -0.00042406 71 -0.00022237 -0.00029965 0.00055664 72 -0.00002500 0.00000894 -0.00055403 73 0.00032142 0.00083335 -0.00034583 74 -0.00089287 -0.00062977 -0.00025085 75 0.00031856 0.00012927 -0.00040178 76 0.00048286 0.00010821 -0.00031405 77 -0.00053186 0.00002607 0.00014067 78 -0.00043215 0.00024808 0.00000061 79 0.00001675 0.00081096 -0.00034298 80 0.00025596 0.00047080 -0.00030057 81 -0.00022596 0.00014891 -0.00000572 82 0.00004589 -0.00021059 0.00013244 83 -0.00007695 -0.00040884 0.00016644 84 0.00003954 0.00022558 0.00009045 85 -0.00060649 0.00019888 0.00026547 Geometry at Step 10 6 -0.3907483 -0.0807778 -0.0005489 6 0.0491626 -0.9273748 -1.1769386 6 0.6739147 -0.1313195 1.0813843 6 -0.5097019 1.3409946 -0.5184070 6 -0.6389824 1.7686589 -1.8240258 1 -0.7081191 1.2472972 -2.7660618 6 -0.6841891 -1.7229651 -2.0229887 1 -1.7144056 -2.0410348 -2.0130565 6 0.6220024 -0.5164449 2.4009211 1 -0.1832632 -0.8614309 3.0294401 7 1.8954603 -0.3702113 2.8512584 7 -0.5833035 3.1150037 -1.7427820 7 0.1865441 -2.0663696 -3.0069985 7 -0.3864861 2.4390489 0.2837647 7 -0.4212614 3.5126567 -0.4607406 7 1.3878910 -1.5310542 -2.8149099 7 1.3023452 -0.8378756 -1.7028595 7 1.9680084 0.2105180 0.8279791 7 2.7126768 0.0579941 1.8990772 29 2.8168688 0.2542462 -0.9661982 8 -1.5978195 -0.6597663 0.4660234 6 -2.4578057 0.1985747 1.2287437 1 -2.9550915 0.9349666 0.5875216 1 -3.2061159 -0.4603134 1.6746330 1 -1.9156104 0.7255453 2.0210245 6 -0.1141941 -2.7502567 -4.2765699 1 0.8450440 -3.1022708 -4.6611279 1 -0.7417134 -3.6119983 -4.0434148 6 -0.3394736 4.0437799 -2.8572098 1 -1.1740106 3.9769190 -3.5588533 1 -0.3255560 5.0438382 -2.4177169 6 2.4531993 -0.7608448 4.1611456 1 3.2421981 -0.0393432 4.3818276 1 1.6507097 -0.6425834 4.8905542 6 -0.8000223 -1.7958479 -5.2323587 6 -0.1079673 -0.6783202 -5.7215223 6 -2.1328704 -1.9993716 -5.6032291 6 -0.7462664 0.2237566 -6.5731241 1 0.9266379 -0.5139931 -5.4308624 6 -2.7703850 -1.0977701 -6.4609237 1 -2.6720040 -2.8631350 -5.2220109 6 -2.0795888 0.0154933 -6.9440647 1 -0.2027550 1.0841972 -6.9534411 1 -3.8052689 -1.2642981 -6.7468493 1 -2.5756107 0.7187556 -7.6077171 6 2.9779778 -2.1807838 4.1258744 6 2.2822137 -3.2095051 4.7697885 6 4.1608021 -2.4751778 3.4316923 6 2.7636245 -4.5213950 4.7257177 1 1.3675010 -2.9839840 5.3127953 6 4.6382822 -3.7850815 3.3843391 1 4.7053578 -1.6788120 2.9309923 6 3.9404419 -4.8108520 4.0316642 1 2.2205020 -5.3135494 5.2343794 1 5.5588996 -4.0031450 2.8494526 1 4.3138356 -5.8307446 3.9954213 6 0.9784828 3.6704552 -3.5073459 6 1.0185268 3.1316248 -4.7970338 6 2.1602560 3.7492579 -2.7557110 6 2.2276966 2.6708885 -5.3313446 1 0.1029862 3.0559737 -5.3777976 6 3.3642935 3.2911880 -3.2875478 1 2.1287780 4.1481077 -1.7441692 6 3.3986781 2.7406977 -4.5741136 1 2.2500336 2.2532439 -6.3342181 1 4.2723538 3.3480889 -2.6981577 1 4.3357917 2.3660735 -4.9763923 7 4.2853075 1.3124295 -0.4170021 16 5.2739142 0.7289912 -1.5242385 8 4.1567087 -0.0189367 -2.3311585 8 6.1116184 1.6813397 -2.2594103 6 6.3133496 -0.5602648 -0.8804666 6 5.7354887 -1.7885163 -0.5372107 6 7.6406984 -0.2674176 -0.5643429 6 6.5071987 -2.7273660 0.1343424 1 4.7053736 -2.0054528 -0.8008655 6 8.3942911 -1.2207513 0.1209316 1 8.0731029 0.6880539 -0.8402926 6 7.8397273 -2.4521659 0.4937455 1 6.0708613 -3.6868885 0.3966452 1 9.4252418 -0.9962409 0.3782366 6 8.6288569 -3.4557356 1.2947276 1 8.5001211 -4.4709923 0.9016825 1 9.6970286 -3.2183806 1.3018103 1 8.2818668 -3.4656818 2.3366431 Energy of First State: -2759.6107642500 Energy of Second State: -2759.6107505600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001474 (0.000700) NO RMS Gradient El.: 0.000320 (0.000500) YES Max Change of X: 0.005567 (0.004000) NO RMS Change of X: 0.001252 (0.002500) YES Difference in E: 0.000014 (0.000050) YES Overall Effective Gradient: 1 0.00005708 0.00008650 0.00012209 2 -0.00023108 -0.00011865 0.00000921 3 -0.00030758 -0.00013898 0.00037057 4 0.00005118 0.00028267 0.00012544 5 0.00008853 -0.00007911 -0.00054222 6 0.00031673 0.00016519 -0.00012528 7 0.00147372 0.00042413 -0.00003423 8 -0.00055562 -0.00018501 0.00012179 9 0.00047786 -0.00012658 0.00013930 10 0.00052298 0.00009398 0.00009128 11 0.00046526 -0.00016104 0.00010658 12 -0.00026423 -0.00013157 0.00020215 13 -0.00070953 0.00011661 -0.00035648 14 0.00004163 -0.00040673 0.00034214 15 -0.00025919 0.00002370 -0.00050317 16 -0.00048492 -0.00017312 -0.00012597 17 0.00045674 -0.00006463 0.00012108 18 -0.00012209 0.00018951 -0.00042192 19 -0.00071946 -0.00054091 0.00034102 20 -0.00004831 -0.00053598 -0.00052358 21 0.00014973 0.00022762 -0.00033884 22 -0.00014085 0.00018896 0.00016803 23 -0.00001692 -0.00013201 0.00026225 24 0.00002374 -0.00006450 0.00004500 25 0.00016115 0.00007766 -0.00039634 26 0.00007558 0.00057203 0.00065143 27 -0.00007795 0.00018388 0.00002034 28 0.00017152 0.00027414 0.00007501 29 -0.00041659 -0.00013635 -0.00024674 30 0.00010832 0.00015546 0.00004571 31 -0.00002066 0.00007470 0.00012339 32 0.00021774 0.00017005 -0.00007703 33 0.00005626 -0.00012913 -0.00002407 34 -0.00021344 -0.00025446 0.00003932 35 0.00005367 -0.00010140 0.00024189 36 -0.00019054 -0.00010120 -0.00007526 37 0.00022781 0.00007959 -0.00000307 38 0.00000345 -0.00018632 0.00002767 39 -0.00020273 -0.00005608 -0.00005551 40 -0.00000960 -0.00029594 0.00012450 41 0.00006215 0.00008022 0.00000256 42 0.00005298 -0.00006593 0.00009086 43 -0.00009659 -0.00009754 -0.00010447 44 0.00005485 0.00007325 -0.00008968 45 -0.00018234 0.00026853 0.00003078 46 -0.00031259 -0.00027929 -0.00001951 47 -0.00017282 0.00035260 -0.00016466 48 -0.00018886 -0.00034384 -0.00004974 49 0.00028046 -0.00016484 -0.00018563 50 0.00003494 -0.00001689 -0.00003962 51 -0.00038712 0.00022280 0.00016538 52 0.00003275 0.00008179 -0.00001553 53 -0.00002678 0.00005079 0.00045789 54 -0.00008220 -0.00027388 0.00033120 55 0.00022999 -0.00004882 0.00018089 56 -0.00021073 -0.00019178 -0.00020867 57 0.00016325 0.00002963 0.00021908 58 -0.00029270 0.00018650 0.00024445 59 0.00000333 -0.00026308 0.00004674 60 0.00055534 -0.00038563 -0.00044515 61 0.00033448 0.00003373 -0.00000165 62 -0.00042339 -0.00010510 -0.00004038 63 0.00001211 -0.00022324 0.00034569 64 -0.00000341 -0.00025759 0.00033390 65 0.00021139 0.00053860 0.00021202 66 -0.00004401 0.00003518 0.00007937 67 0.00011812 -0.00046910 0.00013047 68 0.00018230 0.00004548 -0.00053879 69 0.00070030 0.00001578 0.00078056 70 0.00038571 0.00004390 -0.00033645 71 0.00018731 -0.00017444 0.00034242 72 -0.00100002 0.00020067 -0.00075350 73 0.00103964 0.00035839 -0.00022982 74 0.00003992 -0.00018144 -0.00015148 75 -0.00093681 0.00099724 -0.00121537 76 0.00037467 -0.00002877 -0.00023892 77 -0.00016931 -0.00043995 0.00012430 78 -0.00072750 -0.00031831 0.00015326 79 0.00033546 0.00090841 -0.00009397 80 0.00049564 0.00038604 -0.00009877 81 -0.00057179 0.00018920 0.00001474 82 0.00023460 0.00003561 0.00057451 83 -0.00011967 -0.00036939 -0.00001474 84 0.00007919 0.00003721 0.00018310 85 -0.00046157 0.00026066 -0.00007515 Difference Gradient: (RMS * DE: 0.009416) 1 0.00256942 -0.00032893 0.00015302 2 -0.00005047 -0.00139766 -0.00272607 3 0.00488959 0.00018763 0.00682261 4 -0.00033724 -0.00039326 0.00014502 5 -0.00013538 -0.00017596 0.00026708 6 0.00006635 -0.00000041 0.00009849 7 -0.00131381 -0.00029885 -0.00003304 8 0.00006548 -0.00016024 -0.00017288 9 -0.00154069 -0.00103493 0.00143129 10 0.00057269 -0.00021172 0.00057845 11 -0.00116318 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-0.00041452 -0.00059097 65 0.00007201 0.00004234 0.00007842 66 0.00098648 0.00086976 -0.00003152 67 -0.00013900 -0.00009871 0.00014386 68 0.02045498 0.05412774 0.06480022 69 0.01898246 -0.05417863 -0.07144724 70 0.04415058 0.00151041 -0.03522995 71 -0.00430193 0.00748018 0.00073684 72 -0.01402373 0.01314587 0.01475090 73 -0.00482602 -0.00609257 0.00334796 74 0.00789240 0.00223682 0.00714464 75 -0.00202713 -0.00119460 -0.00247336 76 0.00014899 0.00072666 0.00051487 77 0.00113501 0.00655683 -0.00598240 78 -0.00052764 0.00051317 0.00108847 79 -0.00159262 -0.00417556 0.00204982 80 0.00009066 0.00040281 -0.00026424 81 -0.00019797 -0.00013779 -0.00078327 82 0.00047111 0.00123774 -0.00070995 83 -0.00063278 0.00038848 -0.00015721 84 -0.00035536 0.00025325 -0.00004324 85 -0.00060122 0.00029559 -0.00016503 Parallel Gradient: (RMS: 0.000320) 1 0.00006201 0.00008587 0.00012238 2 -0.00023118 -0.00012133 0.00000398 3 -0.00029821 -0.00013862 0.00038365 4 0.00005053 0.00028191 0.00012572 5 0.00008827 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0.00021456 0.00017057 -0.00008010 33 0.00005654 -0.00012922 -0.00002373 34 -0.00021290 -0.00025486 0.00004020 35 0.00005375 -0.00010204 0.00024177 36 -0.00019049 -0.00010116 -0.00007537 37 0.00022796 0.00007986 -0.00000333 38 0.00000331 -0.00018640 0.00002768 39 -0.00020283 -0.00005618 -0.00005533 40 -0.00000968 -0.00029589 0.00012453 41 0.00006216 0.00008019 0.00000258 42 0.00005296 -0.00006584 0.00009079 43 -0.00009657 -0.00009749 -0.00010450 44 0.00005478 0.00007328 -0.00008971 45 -0.00018238 0.00026855 0.00003074 46 -0.00031257 -0.00027870 -0.00001860 47 -0.00017214 0.00035245 -0.00016480 48 -0.00018908 -0.00034445 -0.00004944 49 0.00028047 -0.00016489 -0.00018578 50 0.00003496 -0.00001682 -0.00003966 51 -0.00038727 0.00022279 0.00016541 52 0.00003250 0.00008195 -0.00001533 53 -0.00002664 0.00005060 0.00045786 54 -0.00008219 -0.00027396 0.00033118 55 0.00023011 -0.00004904 0.00018083 56 -0.00021072 -0.00019181 -0.00020866 57 0.00016231 0.00002959 0.00021829 58 -0.00029287 0.00018716 0.00024560 59 0.00000326 -0.00026353 0.00004841 60 0.00055687 -0.00038530 -0.00044483 61 0.00033453 0.00003364 -0.00000152 62 -0.00042481 -0.00010670 -0.00003914 63 0.00001184 -0.00022285 0.00034565 64 -0.00000314 -0.00025838 0.00033276 65 0.00021152 0.00053868 0.00021217 66 -0.00004212 0.00003684 0.00007931 67 0.00011786 -0.00046929 0.00013075 68 0.00022150 0.00014922 -0.00041460 69 0.00073668 -0.00008806 0.00064362 70 0.00047032 0.00004679 -0.00040397 71 0.00017906 -0.00016010 0.00034384 72 -0.00102690 0.00022587 -0.00072523 73 0.00103039 0.00034672 -0.00022340 74 0.00005504 -0.00017716 -0.00013779 75 -0.00094069 0.00099495 -0.00122011 76 0.00037496 -0.00002738 -0.00023794 77 -0.00016713 -0.00042739 0.00011284 78 -0.00072851 -0.00031733 0.00015534 79 0.00033240 0.00090041 -0.00009005 80 0.00049581 0.00038681 -0.00009928 81 -0.00057217 0.00018894 0.00001323 82 0.00023551 0.00003799 0.00057315 83 -0.00012089 -0.00036864 -0.00001504 84 0.00007851 0.00003770 0.00018302 85 -0.00046272 0.00026123 -0.00007546 Geometry at Step 11 6 -0.3906857 -0.0806243 -0.0007367 6 0.0497518 -0.9270961 -1.1770243 6 0.6733527 -0.1319867 1.0813786 6 -0.5085397 1.3415110 -0.5179705 6 -0.6390445 1.7694413 -1.8229935 1 -0.7102467 1.2476182 -2.7651913 6 -0.6841539 -1.7231884 -2.0224686 1 -1.7137367 -2.0402554 -2.0120813 6 0.6219203 -0.5178846 2.4008352 1 -0.1832127 -0.8643366 3.0286387 7 1.8954894 -0.3700542 2.8508754 7 -0.5825131 3.1154444 -1.7422297 7 0.1868832 -2.0665866 -3.0063176 7 -0.3836456 2.4397033 0.2842214 7 -0.4184279 3.5130089 -0.4599834 7 1.3880760 -1.5307837 -2.8152322 7 1.3022395 -0.8376879 -1.7032667 7 1.9667012 0.2107760 0.8279410 7 2.7122454 0.0591341 1.8981622 29 2.8149740 0.2545423 -0.9661277 8 -1.5988140 -0.6595382 0.4642171 6 -2.4584830 0.1978428 1.2276445 1 -2.9556487 0.9356729 0.5878606 1 -3.2073765 -0.4609640 1.6725887 1 -1.9166952 0.7236055 2.0210529 6 -0.1138906 -2.7508257 -4.2762545 1 0.8459735 -3.1007631 -4.6603477 1 -0.7412107 -3.6130348 -4.0435041 6 -0.3396745 4.0435963 -2.8569546 1 -1.1745823 3.9755070 -3.5583278 1 -0.3255933 5.0437432 -2.4183142 6 2.4537834 -0.7598015 4.1608685 1 3.2434020 -0.0390051 4.3815069 1 1.6523351 -0.6394445 4.8902366 6 -0.7998839 -1.7954317 -5.2312923 6 -0.1074091 -0.6778959 -5.7203952 6 -2.1327804 -1.9992089 -5.6024974 6 -0.7454026 0.2238407 -6.5726583 1 0.9272222 -0.5133949 -5.4295728 6 -2.7695717 -1.0977201 -6.4608581 1 -2.6723869 -2.8628222 -5.2216871 6 -2.0786874 0.0153386 -6.9439954 1 -0.2018799 1.0842583 -6.9533746 1 -3.8044448 -1.2643733 -6.7470731 1 -2.5746216 0.7182551 -7.6080402 6 2.9775751 -2.1798960 4.1256409 6 2.2818241 -3.2091923 4.7692532 6 4.1599860 -2.4738455 3.4307629 6 2.7637273 -4.5205556 4.7248513 1 1.3666559 -2.9843660 5.3121022 6 4.6379810 -3.7835394 3.3832533 1 4.7031727 -1.6767624 2.9297874 6 3.9407632 -4.8092651 4.0307814 1 2.2213476 -5.3127484 5.2335331 1 5.5586885 -4.0007273 2.8487330 1 4.3151153 -5.8291431 3.9953378 6 0.9781261 3.6702270 -3.5075158 6 1.0175165 3.1302439 -4.7965693 6 2.1603103 3.7514523 -2.7571232 6 2.2267676 2.6713892 -5.3324078 1 0.1015411 3.0532320 -5.3760833 6 3.3643772 3.2930920 -3.2893084 1 2.1289098 4.1502962 -1.7455190 6 3.3980003 2.7422453 -4.5756924 1 2.2484403 2.2527733 -6.3350015 1 4.2728610 3.3511204 -2.7008713 1 4.3350436 2.3688595 -4.9790247 7 4.2838085 1.3115225 -0.4165194 16 5.2726352 0.7273929 -1.5238349 8 4.1556361 -0.0199434 -2.3303962 8 6.1127687 1.6791395 -2.2587341 6 6.3123030 -0.5615996 -0.8779191 6 5.7338676 -1.7900576 -0.5344532 6 7.6397829 -0.2690516 -0.5636774 6 6.5071209 -2.7282620 0.1378795 1 4.7034134 -2.0077269 -0.7961177 6 8.3947947 -1.2220672 0.1203725 1 8.0720418 0.6861441 -0.8404318 6 7.8398068 -2.4534219 0.4949006 1 6.0713786 -3.6873120 0.4022117 1 9.4255404 -0.9967425 0.3774196 6 8.6304273 -3.4569274 1.2936646 1 8.5003337 -4.4710140 0.8992780 1 9.6990324 -3.2211992 1.2998323 1 8.2856153 -3.4680287 2.3361965 Energy of First State: -2759.6107799500 Energy of Second State: -2759.6107901900 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001573 (0.000700) NO RMS Gradient El.: 0.000347 (0.000500) YES Max Change of X: 0.004849 (0.004000) NO RMS Change of X: 0.001122 (0.002500) YES Difference in E: 0.000010 (0.000050) YES Overall Effective Gradient: 1 0.00031908 0.00012628 0.00016873 2 0.00078077 0.00013544 0.00003955 3 0.00013543 0.00011231 -0.00012417 4 0.00010102 0.00033912 -0.00051182 5 0.00030136 0.00066673 0.00067864 6 0.00023072 -0.00017385 -0.00068993 7 -0.00037644 -0.00022463 -0.00008604 8 0.00057261 0.00029815 0.00018559 9 0.00005988 -0.00042406 0.00044230 10 0.00048460 0.00006070 -0.00008370 11 0.00030438 -0.00028925 0.00013389 12 -0.00027178 -0.00048248 -0.00044587 13 -0.00003576 0.00068085 0.00032933 14 0.00001025 0.00027564 0.00017522 15 -0.00015720 -0.00041060 0.00008257 16 -0.00015295 0.00006534 -0.00034995 17 -0.00004299 -0.00052664 -0.00011356 18 -0.00062239 -0.00018552 0.00026472 19 -0.00021995 -0.00023249 -0.00056867 20 -0.00042288 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-0.00112168 74 -0.00061928 -0.00027363 -0.00026651 75 0.00019694 0.00046906 -0.00045383 76 0.00032375 -0.00021743 -0.00011039 77 0.00074453 0.00007136 -0.00029311 78 -0.00069059 -0.00046873 0.00021273 79 -0.00083291 -0.00043253 0.00024412 80 0.00067838 0.00058393 -0.00004123 81 -0.00070304 0.00031089 0.00013482 82 0.00003764 0.00019627 0.00016510 83 -0.00011571 0.00026327 -0.00002228 84 0.00022493 -0.00022983 0.00040640 85 -0.00031792 0.00031870 -0.00016176 Difference Gradient: (RMS * DE: 0.009419) 1 0.00257156 -0.00032947 0.00015429 2 -0.00004995 -0.00139505 -0.00271845 3 0.00489439 0.00019069 0.00683555 4 -0.00033881 -0.00039476 0.00014242 5 -0.00013398 -0.00017606 0.00026834 6 0.00006571 -0.00000055 0.00009833 7 -0.00131416 -0.00030096 -0.00003455 8 0.00006655 -0.00015938 -0.00017259 9 -0.00154083 -0.00103531 0.00143284 10 0.00057410 -0.00021184 0.00057917 11 -0.00115123 -0.00322875 0.00762024 12 0.00000845 0.00044646 -0.00039896 13 -0.00238739 -0.00240548 -0.00163492 14 -0.00019781 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-5.3747322 6 3.3645977 3.2949343 -3.2909318 1 2.1290858 4.1523973 -1.7470864 6 3.3973797 2.7439307 -4.5773538 1 2.2469081 2.2520381 -6.3356984 1 4.2734629 3.3536709 -2.7031586 1 4.3344560 2.3715574 -4.9813919 7 4.2827139 1.3108167 -0.4159472 16 5.2719665 0.7265716 -1.5237799 8 4.1542912 -0.0210288 -2.3297886 8 6.1127762 1.6769655 -2.2580768 6 6.3110212 -0.5634716 -0.8755060 6 5.7328051 -1.7916427 -0.5311981 6 7.6395676 -0.2701971 -0.5628385 6 6.5068228 -2.7294503 0.1413200 1 4.7014106 -2.0095412 -0.7919267 6 8.3946860 -1.2232646 0.1201026 1 8.0716926 0.6849304 -0.8407577 6 7.8405141 -2.4541976 0.4957261 1 6.0712351 -3.6882515 0.4070610 1 9.4264210 -0.9973711 0.3766085 6 8.6317263 -3.4580952 1.2925682 1 8.5006193 -4.4712222 0.8972549 1 9.7005779 -3.2234514 1.2978061 1 8.2891149 -3.4703240 2.3359241 Energy of First State: -2759.6107920100 Energy of Second State: -2759.6107997700 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.002356 (0.000700) NO RMS Gradient El.: 0.000408 (0.000500) YES Max Change of X: 0.003437 (0.004000) YES RMS Change of X: 0.000863 (0.002500) YES Difference in E: 0.000008 (0.000050) YES Overall Effective Gradient: 1 0.00026533 0.00052108 0.00015320 2 -0.00062094 -0.00141185 -0.00126168 3 -0.00026136 -0.00003906 0.00035800 4 0.00031329 -0.00018499 0.00017313 5 0.00020271 -0.00038198 -0.00051683 6 0.00024162 0.00005769 -0.00007229 7 0.00235604 0.00150473 0.00112471 8 -0.00045043 0.00003540 0.00017026 9 0.00017776 -0.00024164 -0.00012593 10 0.00001432 -0.00018236 0.00014620 11 -0.00015427 -0.00026104 -0.00017438 12 -0.00018169 0.00044641 -0.00013729 13 -0.00078640 0.00021292 0.00034785 14 -0.00006245 0.00033780 -0.00027280 15 -0.00009971 0.00012947 0.00031537 16 0.00034024 0.00020171 -0.00056786 17 0.00016212 -0.00014928 0.00026582 18 -0.00040899 -0.00029845 0.00002122 19 0.00065585 -0.00000536 -0.00065218 20 -0.00065405 -0.00028521 -0.00008393 21 -0.00012763 -0.00000522 -0.00037883 22 0.00015677 -0.00023805 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-0.00020193 76 -0.00054997 -0.00045392 -0.00031339 77 -0.00114040 -0.00050916 -0.00087622 78 -0.00052630 -0.00023778 0.00012727 79 0.00031175 0.00010431 0.00023388 80 0.00057505 0.00050525 -0.00000285 81 0.00035852 0.00065975 0.00045762 82 -0.00043159 0.00011940 -0.00041664 83 -0.00006496 0.00080389 0.00007550 84 0.00021350 -0.00035198 0.00053523 85 -0.00019185 0.00029222 -0.00000064 Difference Gradient: (RMS * DE: 0.009421) 1 0.00257214 -0.00033091 0.00015505 2 -0.00004883 -0.00139127 -0.00271364 3 0.00489865 0.00019440 0.00683591 4 -0.00033941 -0.00039580 0.00014174 5 -0.00013339 -0.00017519 0.00026832 6 0.00006548 -0.00000078 0.00009805 7 -0.00130858 -0.00030032 -0.00003389 8 0.00006496 -0.00015920 -0.00017187 9 -0.00154082 -0.00103544 0.00143100 10 0.00057438 -0.00021136 0.00057976 11 -0.00113759 -0.00323476 0.00762701 12 0.00000785 0.00044615 -0.00040000 13 -0.00238854 -0.00241177 -0.00163922 14 -0.00019909 -0.00001377 -0.00027039 15 0.00013633 0.00065705 -0.00005157 16 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37 0.00011211 0.00002989 0.00015117 38 0.00002187 0.00002477 -0.00018109 39 0.00014794 0.00010906 -0.00001677 40 -0.00002931 -0.00023628 -0.00008937 41 -0.00026254 -0.00015990 0.00004655 42 -0.00011244 0.00022118 -0.00015394 43 -0.00006958 -0.00000694 -0.00020484 44 0.00010046 -0.00001769 -0.00000816 45 -0.00007836 -0.00006046 0.00030663 46 0.00017860 -0.00012073 -0.00016869 47 -0.00020275 -0.00025906 -0.00000169 48 -0.00027135 0.00052526 -0.00016219 49 -0.00046874 0.00001909 0.00025207 50 -0.00017163 -0.00019317 -0.00001938 51 0.00023140 -0.00031329 -0.00019661 52 -0.00037439 0.00000234 0.00007940 53 0.00018836 -0.00057981 0.00004991 54 0.00025654 0.00021511 0.00006253 55 -0.00031881 0.00019682 0.00058915 56 -0.00023916 0.00022307 -0.00003138 57 -0.00048176 -0.00032411 -0.00002404 58 0.00083002 -0.00043637 0.00016967 59 -0.00024061 0.00070786 0.00059757 60 -0.00005015 0.00081001 0.00056771 61 0.00027788 0.00012584 0.00014404 62 0.00039433 -0.00056063 0.00005275 63 -0.00011789 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3.3971419 2.7455476 -4.5787392 1 2.2456122 2.2512660 -6.3357447 1 4.2740864 3.3553199 -2.7047032 1 4.3340549 2.3738454 -4.9832518 7 4.2824474 1.3105869 -0.4153761 16 5.2711815 0.7253053 -1.5230095 8 4.1530486 -0.0218008 -2.3293833 8 6.1120449 1.6756285 -2.2581648 6 6.3102017 -0.5646745 -0.8737974 6 5.7317742 -1.7932681 -0.5279288 6 7.6391452 -0.2707451 -0.5623269 6 6.5065948 -2.7304092 0.1439931 1 4.7002812 -2.0104567 -0.7886937 6 8.3952819 -1.2238294 0.1204843 1 8.0721156 0.6842322 -0.8410771 6 7.8409820 -2.4548861 0.4962095 1 6.0705932 -3.6894356 0.4104981 1 9.4269953 -0.9984049 0.3757495 6 8.6328864 -3.4589571 1.2919884 1 8.5008998 -4.4718184 0.8957240 1 9.7015077 -3.2247831 1.2959616 1 8.2918921 -3.4721966 2.3357499 Energy of First State: -2759.6108084000 Energy of Second State: -2759.6107998700 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001215 (0.000700) NO RMS Gradient El.: 0.000324 (0.000500) YES Max Change of X: 0.005338 (0.004000) NO RMS Change of X: 0.001385 (0.002500) YES Difference in E: 0.000009 (0.000050) YES Overall Effective Gradient: 1 -0.00031139 0.00009279 0.00012319 2 0.00070745 -0.00022703 -0.00005457 3 -0.00017608 -0.00005174 0.00007886 4 0.00042173 -0.00003587 -0.00028975 5 0.00025061 -0.00016139 0.00004879 6 0.00021527 -0.00005246 -0.00008621 7 0.00008159 0.00025952 0.00026241 8 0.00026039 0.00040302 0.00028878 9 -0.00012181 -0.00026322 0.00004641 10 -0.00026719 -0.00033474 0.00024457 11 0.00049909 0.00003320 -0.00063590 12 -0.00012220 0.00011953 0.00042246 13 0.00047454 0.00020197 0.00018032 14 -0.00007900 -0.00005802 -0.00028684 15 -0.00015311 0.00061943 -0.00010728 16 0.00000702 0.00025997 -0.00019506 17 -0.00010094 -0.00025399 -0.00011728 18 0.00012292 -0.00028978 -0.00004324 19 0.00019737 -0.00011460 -0.00041787 20 -0.00046782 0.00003979 0.00017123 21 0.00030199 -0.00019348 -0.00062495 22 0.00010344 0.00011447 -0.00014901 23 -0.00034324 0.00009842 0.00029615 24 0.00003589 0.00004502 0.00016986 25 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0.00017708 0.00005065 79 0.00024001 -0.00014298 -0.00010818 80 0.00009604 -0.00007402 0.00009611 81 -0.00009220 0.00052109 0.00033233 82 -0.00019384 0.00062314 -0.00012501 83 -0.00015361 0.00064720 -0.00009167 84 -0.00018695 -0.00045098 0.00054686 85 -0.00005897 0.00023032 -0.00007405 Difference Gradient: (RMS * DE: 0.009420) 1 0.00257566 -0.00032943 0.00015368 2 -0.00004686 -0.00139442 -0.00271911 3 0.00490201 0.00019494 0.00684162 4 -0.00034015 -0.00039719 0.00014322 5 -0.00013273 -0.00017373 0.00026890 6 0.00006554 -0.00000113 0.00009824 7 -0.00131363 -0.00030354 -0.00003573 8 0.00006608 -0.00015946 -0.00017226 9 -0.00154419 -0.00103694 0.00143287 10 0.00057519 -0.00021103 0.00058057 11 -0.00113782 -0.00323999 0.00763637 12 0.00000765 0.00044592 -0.00040063 13 -0.00239448 -0.00241892 -0.00163903 14 -0.00020055 -0.00001357 -0.00027045 15 0.00013685 0.00065749 -0.00005196 16 -0.00228535 -0.00037069 -0.00016284 17 -0.00139692 0.00020023 -0.00273169 18 -0.01423824 -0.00100264 0.00792293 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0.01305852 0.01477193 73 -0.00479558 -0.00603683 0.00332133 74 0.00781888 0.00227867 0.00705822 75 -0.00202982 -0.00118045 -0.00243077 76 0.00014856 0.00071021 0.00050988 77 0.00110762 0.00647641 -0.00596876 78 -0.00052413 0.00052353 0.00109771 79 -0.00157018 -0.00413800 0.00203626 80 0.00008695 0.00040232 -0.00026435 81 -0.00019950 -0.00013477 -0.00078589 82 0.00046817 0.00123591 -0.00070103 83 -0.00063075 0.00038710 -0.00015747 84 -0.00035347 0.00025340 -0.00004121 85 -0.00059979 0.00029114 -0.00016642 Parallel Gradient: (RMS: 0.000323) 1 -0.00030831 0.00009240 0.00012337 2 0.00070740 -0.00022870 -0.00005781 3 -0.00017023 -0.00005150 0.00008703 4 0.00042133 -0.00003634 -0.00028958 5 0.00025046 -0.00016159 0.00004911 6 0.00021535 -0.00005247 -0.00008609 7 0.00008002 0.00025916 0.00026236 8 0.00026047 0.00040283 0.00028858 9 -0.00012366 -0.00026446 0.00004813 10 -0.00026650 -0.00033500 0.00024526 11 0.00049773 0.00002933 -0.00062678 12 -0.00012219 0.00012006 0.00042198 13 0.00047168 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0.00019358 67 -0.00027202 -0.00021549 0.00023552 68 -0.00077337 -0.00044918 0.00004536 69 -0.00016455 0.00043316 -0.00050003 70 -0.00021157 -0.00011172 -0.00019169 71 0.00120970 0.00039719 -0.00000215 72 -0.00034214 0.00012593 0.00006133 73 -0.00021320 -0.00106310 -0.00051586 74 0.00060853 0.00010656 0.00016761 75 0.00009747 0.00064612 -0.00029728 76 -0.00050075 -0.00030966 -0.00042786 77 0.00024104 -0.00031155 -0.00034337 78 -0.00006313 0.00017771 0.00005196 79 0.00023814 -0.00014792 -0.00010575 80 0.00009615 -0.00007354 0.00009580 81 -0.00009244 0.00052093 0.00033139 82 -0.00019328 0.00062461 -0.00012584 83 -0.00015436 0.00064767 -0.00009186 84 -0.00018737 -0.00045067 0.00054681 85 -0.00005968 0.00023067 -0.00007424 Geometry at Step 14 6 -0.3917296 -0.0809470 -0.0012052 6 0.0490980 -0.9262752 -1.1779108 6 0.6728240 -0.1334518 1.0806068 6 -0.5071113 1.3423597 -0.5159853 6 -0.6404369 1.7708809 -1.8206076 1 -0.7169510 1.2483977 -2.7612273 6 -0.6839960 -1.7245582 -2.0224125 1 -1.7140639 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6 -0.7434197 0.2245517 -6.5710365 1 0.9284814 -0.5122475 -5.4264521 6 -2.7682311 -1.0968781 -6.4603745 1 -2.6727730 -2.8619478 -5.2211160 6 -2.0761094 0.0151367 -6.9439760 1 -0.1995049 1.0846343 -6.9521242 1 -3.8027420 -1.2644483 -6.7472896 1 -2.5714287 0.7164057 -7.6098927 6 2.9769827 -2.1772632 4.1258453 6 2.2817483 -3.2072919 4.7683947 6 4.1589312 -2.4703668 3.4293718 6 2.7647504 -4.5182468 4.7224134 1 1.3656132 -2.9846778 5.3105635 6 4.6382396 -3.7794228 3.3803666 1 4.6994353 -1.6724396 2.9268773 6 3.9416151 -4.8058677 4.0276857 1 2.2225588 -5.3110963 5.2304487 1 5.5584631 -3.9957578 2.8445384 1 4.3190915 -5.8246003 3.9957999 6 0.9776756 3.6708781 -3.5091136 6 1.0142851 3.1278636 -4.7968857 6 2.1610663 3.7555966 -2.7607657 6 2.2231642 2.6712560 -5.3342496 1 0.0958965 3.0463403 -5.3727193 6 3.3651422 3.2994562 -3.2943447 1 2.1295825 4.1575241 -1.7505521 6 3.3965260 2.7483487 -4.5812115 1 2.2434851 2.2496536 -6.3357185 1 4.2747695 3.3576336 -2.7072464 1 4.3336435 2.3776679 -4.9863642 7 4.2826083 1.3106888 -0.4141431 16 5.2702797 0.7232583 -1.5216388 8 4.1511940 -0.0228536 -2.3285124 8 6.1095051 1.6728135 -2.2583129 6 6.3091905 -0.5666176 -0.8711198 6 5.7302258 -1.7946471 -0.5225999 6 7.6382311 -0.2717106 -0.5616323 6 6.5062045 -2.7324657 0.1483268 1 4.6990454 -2.0114982 -0.7833560 6 8.3956913 -1.2244885 0.1212181 1 8.0730428 0.6827302 -0.8414763 6 7.8416004 -2.4559183 0.4971993 1 6.0696335 -3.6909953 0.4155691 1 9.4280261 -1.0006679 0.3742405 6 8.6347527 -3.4608204 1.2911465 1 8.5014835 -4.4730927 0.8933717 1 9.7031825 -3.2263905 1.2926929 1 8.2962906 -3.4751975 2.3356012 Energy of First State: -2759.6108299300 Energy of Second State: -2759.6108369000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001572 (0.000700) NO RMS Gradient El.: 0.000362 (0.000500) YES Max Change of X: 0.006801 (0.004000) NO RMS Change of X: 0.001687 (0.002500) YES Difference in E: 0.000007 (0.000050) YES Overall Effective Gradient: 1 -0.00034650 -0.00020319 0.00003501 2 0.00156936 0.00026273 0.00024913 3 0.00053227 -0.00000330 0.00003009 4 0.00048789 -0.00002093 0.00014374 5 0.00018153 0.00025183 -0.00036090 6 0.00020243 0.00003182 0.00028089 7 -0.00088293 -0.00066957 -0.00060454 8 0.00050555 0.00064383 0.00037951 9 0.00034456 0.00007275 -0.00022067 10 -0.00064887 -0.00054784 0.00042294 11 0.00033040 -0.00015563 -0.00048467 12 0.00003315 0.00026840 0.00002029 13 0.00064613 0.00020821 0.00056671 14 0.00000633 0.00032944 -0.00013095 15 -0.00030127 -0.00029226 -0.00014932 16 -0.00017498 0.00007177 -0.00002592 17 -0.00022368 0.00018889 -0.00003886 18 0.00010464 -0.00027140 -0.00010852 19 -0.00023112 -0.00016869 -0.00056262 20 -0.00025775 0.00032920 0.00021516 21 -0.00000777 -0.00014559 -0.00049960 22 -0.00002172 0.00011663 -0.00009030 23 -0.00038816 0.00013981 0.00007196 24 0.00021669 0.00002645 0.00012808 25 0.00006010 -0.00009247 -0.00003722 26 0.00006664 -0.00035151 -0.00024280 27 0.00002314 0.00060772 0.00047675 28 -0.00031210 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0.00021684 0.00024637 82 -0.00016605 0.00055443 0.00039063 83 -0.00028739 0.00052602 -0.00028750 84 -0.00040492 -0.00033641 0.00047884 85 0.00005444 0.00020342 -0.00012403 Difference Gradient: (RMS * DE: 0.009420) 1 0.00257820 -0.00032811 0.00015088 2 -0.00004205 -0.00139916 -0.00272727 3 0.00490305 0.00019672 0.00684915 4 -0.00034135 -0.00039694 0.00014523 5 -0.00013275 -0.00017338 0.00027013 6 0.00006570 -0.00000171 0.00009838 7 -0.00131821 -0.00030744 -0.00003801 8 0.00006661 -0.00015972 -0.00017243 9 -0.00154388 -0.00103877 0.00143539 10 0.00057532 -0.00021051 0.00058196 11 -0.00113619 -0.00324542 0.00764346 12 0.00000771 0.00044654 -0.00040069 13 -0.00239934 -0.00242787 -0.00163853 14 -0.00020263 -0.00001502 -0.00026983 15 0.00013775 0.00065840 -0.00005318 16 -0.00228730 -0.00036537 -0.00015898 17 -0.00141312 0.00018075 -0.00273721 18 -0.01427899 -0.00102058 0.00795294 19 -0.00334316 0.00105347 -0.00148152 20 -0.04232167 -0.01398732 0.00520369 21 -0.00175458 0.00039638 0.00039641 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0.00090230 -0.00059450 70 -0.00074398 -0.00022062 -0.00081521 71 -0.00004097 -0.00031094 0.00056010 72 0.00010745 0.00000003 0.00010220 73 -0.00156746 -0.00092924 -0.00046591 74 -0.00079799 0.00035486 -0.00031953 75 0.00036595 -0.00101111 0.00043100 76 0.00000423 -0.00021170 -0.00047842 77 0.00154704 0.00032635 0.00022098 78 0.00067901 0.00066819 0.00003430 79 0.00052062 0.00014202 -0.00065576 80 -0.00017993 -0.00002845 0.00001121 81 -0.00031114 0.00021697 0.00024714 82 -0.00016650 0.00055323 0.00039131 83 -0.00028678 0.00052564 -0.00028734 84 -0.00040457 -0.00033665 0.00047888 85 0.00005502 0.00020313 -0.00012386 Geometry at Step 15 6 -0.3919910 -0.0810675 -0.0014634 6 0.0478509 -0.9255477 -1.1783030 6 0.6723992 -0.1339795 1.0800835 6 -0.5071624 1.3428384 -0.5149348 6 -0.6414287 1.7715038 -1.8190996 1 -0.7206052 1.2487440 -2.7594223 6 -0.6844666 -1.7254885 -2.0223726 1 -1.7143308 -2.0404130 -2.0114661 6 0.6203851 -0.5202392 2.3993504 1 -0.1852624 -0.8726519 3.0236280 7 1.8933149 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-6.4600252 1 -2.6726433 -2.8613419 -5.2209794 6 -2.0749275 0.0151240 -6.9439840 1 -0.1984583 1.0847636 -6.9510851 1 -3.8018887 -1.2641662 -6.7473493 1 -2.5696758 0.7156039 -7.6111895 6 2.9769296 -2.1757093 4.1257548 6 2.2818755 -3.2062753 4.7679394 6 4.1584357 -2.4684201 3.4287454 6 2.7651811 -4.5171544 4.7212553 1 1.3655827 -2.9844822 5.3099555 6 4.6385055 -3.7774190 3.3788708 1 4.6983390 -1.6706079 2.9256544 6 3.9426288 -4.8043732 4.0265846 1 2.2230106 -5.3103910 5.2286392 1 5.5583229 -3.9936357 2.8419243 1 4.3209949 -5.8223816 3.9958300 6 0.9773427 3.6716382 -3.5099545 6 1.0125698 3.1269530 -4.7974315 6 2.1616480 3.7573446 -2.7627482 6 2.2211649 2.6708773 -5.3349052 1 0.0929534 3.0429918 -5.3712636 6 3.3653636 3.3029081 -3.2974311 1 2.1300954 4.1615044 -1.7531396 6 3.3960977 2.7516191 -4.5839996 1 2.2409178 2.2475797 -6.3358409 1 4.2756442 3.3605764 -2.7104649 1 4.3331576 2.3823697 -4.9903285 7 4.2830278 1.3107781 -0.4128664 16 5.2683476 0.7203057 -1.5195065 8 4.1496202 -0.0239725 -2.3268069 8 6.1068216 1.6694756 -2.2587812 6 6.3078891 -0.5687881 -0.8680692 6 5.7295429 -1.7957711 -0.5160051 6 7.6376643 -0.2733380 -0.5606112 6 6.5056766 -2.7336776 0.1530395 1 4.6975327 -2.0126787 -0.7765552 6 8.3949946 -1.2256266 0.1218133 1 8.0733647 0.6801849 -0.8418925 6 7.8417786 -2.4574313 0.4989752 1 6.0688514 -3.6926222 0.4217762 1 9.4292675 -1.0034869 0.3722820 6 8.6371814 -3.4633944 1.2898051 1 8.5023707 -4.4749269 0.8906750 1 9.7055871 -3.2282364 1.2884965 1 8.3015081 -3.4789005 2.3355187 Energy of First State: -2759.6108471800 Energy of Second State: -2759.6108473100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.002161 (0.000700) NO RMS Gradient El.: 0.000436 (0.000500) YES Max Change of X: 0.006241 (0.004000) NO RMS Change of X: 0.001411 (0.002500) YES Difference in E: 0.000000 (0.000050) YES Overall Effective Gradient: 1 0.00052049 -0.00061891 -0.00038596 2 0.00075721 0.00108633 0.00140941 3 0.00007972 -0.00003269 -0.00051669 4 0.00028712 0.00024360 -0.00017877 5 0.00025629 0.00041651 0.00044162 6 0.00016088 -0.00002933 0.00022554 7 -0.00216093 -0.00119315 -0.00039096 8 0.00090522 0.00087833 0.00038942 9 -0.00044773 -0.00026784 0.00067726 10 -0.00000980 -0.00028713 -0.00025687 11 0.00030277 -0.00032595 0.00005615 12 0.00009955 -0.00010779 -0.00059959 13 0.00072532 -0.00070252 -0.00091434 14 0.00009560 -0.00005273 0.00030070 15 -0.00033170 -0.00005433 -0.00019937 16 0.00012067 0.00013172 0.00035471 17 0.00065403 0.00051582 -0.00049846 18 0.00013481 0.00001145 -0.00059568 19 0.00017549 -0.00023439 -0.00027283 20 0.00029645 0.00055827 -0.00018395 21 -0.00054541 0.00012116 -0.00017617 22 -0.00010457 0.00001348 -0.00013128 23 -0.00033216 0.00009119 -0.00011820 24 0.00033065 -0.00004936 0.00008607 25 0.00017134 -0.00018350 0.00005523 26 -0.00044146 -0.00000532 0.00037726 27 0.00018520 0.00035273 0.00032376 28 0.00006490 -0.00010566 -0.00001838 29 0.00003153 -0.00008888 -0.00015484 30 0.00012471 -0.00020440 0.00008490 31 0.00015154 -0.00019614 -0.00017311 32 0.00001711 0.00051141 0.00005360 33 0.00024742 -0.00041324 0.00041733 34 0.00036784 0.00048180 -0.00044599 35 -0.00025097 0.00001995 -0.00025107 36 0.00006946 0.00014840 0.00021836 37 -0.00012698 0.00015482 0.00006102 38 0.00015914 0.00029595 -0.00001606 39 0.00007568 0.00016964 -0.00008736 40 -0.00050558 0.00000056 0.00004170 41 -0.00031689 0.00000691 -0.00006053 42 0.00037640 -0.00018532 0.00010931 43 -0.00007404 -0.00008529 -0.00020974 44 0.00018883 -0.00018901 0.00004777 45 -0.00018791 -0.00014549 0.00008290 46 0.00011006 -0.00005963 -0.00001610 47 -0.00007245 -0.00008403 0.00017864 48 -0.00014596 -0.00018110 0.00024246 49 -0.00032523 -0.00007094 0.00016427 50 -0.00021913 -0.00034198 -0.00011037 51 0.00022155 0.00016170 -0.00016876 52 -0.00042101 0.00003126 -0.00010117 53 -0.00017706 -0.00040754 -0.00050584 54 -0.00003295 0.00006717 0.00011563 55 0.00023281 -0.00009743 0.00008710 56 0.00005200 0.00019548 0.00041009 57 -0.00019339 0.00025733 0.00025215 58 0.00053671 -0.00010094 -0.00070822 59 0.00105506 -0.00089828 -0.00019576 60 -0.00079871 -0.00006314 0.00039428 61 -0.00030298 0.00004293 0.00003247 62 -0.00108178 0.00034101 0.00032147 63 -0.00037171 0.00017997 0.00039423 64 0.00067755 0.00019455 0.00005206 65 0.00006578 0.00022359 -0.00011094 66 0.00036666 -0.00021502 0.00048826 67 -0.00023157 -0.00010186 0.00034706 68 0.00026519 0.00007653 -0.00015510 69 -0.00123657 -0.00113265 0.00063635 70 -0.00016927 0.00051937 -0.00066300 71 0.00016603 0.00065907 -0.00024972 72 -0.00044174 -0.00068130 0.00000372 73 0.00051050 -0.00115465 0.00097228 74 -0.00004829 0.00023107 0.00001580 75 0.00008530 0.00050771 -0.00056408 76 -0.00079132 -0.00038312 -0.00085412 77 -0.00027914 0.00134143 -0.00048459 78 0.00087111 0.00052926 0.00015672 79 0.00035348 0.00002242 -0.00070846 80 -0.00061270 -0.00099588 0.00032625 81 0.00083295 0.00021356 0.00046606 82 0.00001293 0.00007078 0.00019142 83 -0.00041290 0.00054176 -0.00037575 84 -0.00026122 -0.00013740 0.00044471 85 -0.00008584 0.00024727 0.00030074 Difference Gradient: (RMS * DE: 0.009424) 1 0.00257874 -0.00032796 0.00014975 2 -0.00003648 -0.00140685 -0.00273986 3 0.00491597 0.00020431 0.00686069 4 -0.00034274 -0.00039705 0.00014817 5 -0.00013217 -0.00017244 0.00027207 6 0.00006620 -0.00000242 0.00009850 7 -0.00132282 -0.00030891 -0.00003759 8 0.00006709 -0.00016001 -0.00017294 9 -0.00154691 -0.00104382 0.00144019 10 0.00057691 -0.00021032 0.00058388 11 -0.00113285 -0.00325095 0.00765635 12 0.00000768 0.00044752 -0.00040114 13 -0.00240962 -0.00244031 -0.00164167 14 -0.00020599 -0.00001556 -0.00026966 15 0.00013874 0.00065860 -0.00005434 16 -0.00228570 -0.00035973 -0.00015539 17 -0.00143087 0.00015224 -0.00273437 18 -0.01430793 -0.00103185 0.00799151 19 -0.00336572 0.00105512 -0.00151873 20 -0.04239343 -0.01377701 0.00509346 21 -0.00175747 0.00039906 0.00039894 22 0.00069515 -0.00068700 -0.00044795 23 -0.00011876 0.00012955 0.00000905 24 -0.00014590 0.00004741 0.00009000 25 0.00002691 0.00007160 0.00006276 26 -0.00013319 0.00040900 0.00136108 27 0.00001698 0.00003060 -0.00010369 28 -0.00008706 -0.00011182 -0.00034448 29 -0.00008801 -0.00023610 0.00040196 30 0.00006137 0.00001876 -0.00007586 31 0.00002896 0.00004371 -0.00005072 32 -0.00166071 0.00026081 -0.00160604 33 0.00014637 -0.00004422 0.00017476 34 0.00028710 -0.00020687 0.00045688 35 0.00004074 -0.00033556 -0.00006386 36 0.00002247 0.00002611 -0.00005927 37 0.00008093 0.00014424 -0.00013656 38 -0.00007676 -0.00003888 0.00000281 39 -0.00005067 -0.00004811 0.00009672 40 -0.00004020 0.00002329 0.00001715 41 0.00000544 -0.00001432 0.00000932 42 -0.00000935 0.00004817 -0.00003774 43 0.00001189 0.00002653 -0.00001630 44 -0.00003483 0.00001569 -0.00001557 45 -0.00002077 0.00001336 -0.00002055 46 0.00001371 0.00030637 0.00047821 47 0.00035837 -0.00007675 -0.00007620 48 -0.00011432 -0.00032235 0.00016408 49 0.00001179 -0.00003056 -0.00007914 50 0.00001359 0.00003847 -0.00001938 51 -0.00008066 0.00000062 0.00000964 52 -0.00013139 0.00008840 0.00010352 53 0.00007347 -0.00010410 -0.00001494 54 0.00000725 -0.00004247 -0.00001267 55 0.00006893 -0.00011767 -0.00003983 56 0.00000647 -0.00001575 0.00000304 57 -0.00048833 -0.00002733 -0.00040060 58 -0.00008074 0.00034062 0.00057639 59 -0.00003207 -0.00023828 0.00084947 60 0.00077168 0.00016721 0.00015497 61 0.00002803 -0.00003957 0.00006369 62 -0.00068188 -0.00079225 0.00061768 63 -0.00013715 0.00020334 -0.00002149 64 0.00013237 -0.00040437 -0.00056784 65 0.00006928 0.00003981 0.00007680 66 0.00094250 0.00082033 -0.00003812 67 -0.00013036 -0.00009666 0.00014106 68 0.02115683 0.05415740 0.06473346 69 0.01874526 -0.05435533 -0.07143326 70 0.04425636 0.00112272 -0.03497222 71 -0.00434829 0.00762476 0.00080588 72 -0.01398723 0.01308874 0.01471001 73 -0.00476987 -0.00608173 0.00333725 74 0.00784519 0.00230737 0.00704231 75 -0.00207266 -0.00116529 -0.00240363 76 0.00015132 0.00070091 0.00050674 77 0.00108750 0.00650614 -0.00599418 78 -0.00051924 0.00052314 0.00109660 79 -0.00156798 -0.00415839 0.00204379 80 0.00008667 0.00040292 -0.00025939 81 -0.00020429 -0.00013626 -0.00078457 82 0.00047226 0.00123637 -0.00070933 83 -0.00063327 0.00038591 -0.00015633 84 -0.00035463 0.00025244 -0.00003802 85 -0.00060322 0.00029350 -0.00016517 Parallel Gradient: (RMS: 0.000436) 1 0.00052044 -0.00061890 -0.00038596 2 0.00075721 0.00108635 0.00140946 3 0.00007963 -0.00003270 -0.00051681 4 0.00028713 0.00024361 -0.00017877 5 0.00025629 0.00041651 0.00044161 6 0.00016088 -0.00002933 0.00022553 7 -0.00216091 -0.00119314 -0.00039096 8 0.00090522 0.00087834 0.00038943 9 -0.00044770 -0.00026782 0.00067724 10 -0.00000981 -0.00028713 -0.00025688 11 0.00030279 -0.00032589 0.00005601 12 0.00009955 -0.00010780 -0.00059958 13 0.00072536 -0.00070247 -0.00091431 14 0.00009560 -0.00005273 0.00030070 15 -0.00033171 -0.00005434 -0.00019937 16 0.00012071 0.00013172 0.00035472 17 0.00065406 0.00051582 -0.00049841 18 0.00013507 0.00001147 -0.00059583 19 0.00017556 -0.00023441 -0.00027281 20 0.00029722 0.00055852 -0.00018405 21 -0.00054538 0.00012115 -0.00017617 22 -0.00010458 0.00001349 -0.00013127 23 -0.00033215 0.00009119 -0.00011820 24 0.00033065 -0.00004936 0.00008607 25 0.00017134 -0.00018350 0.00005523 26 -0.00044146 -0.00000533 0.00037724 27 0.00018520 0.00035273 0.00032376 28 0.00006490 -0.00010565 -0.00001837 29 0.00003153 -0.00008887 -0.00015485 30 0.00012470 -0.00020440 0.00008490 31 0.00015154 -0.00019614 -0.00017311 32 0.00001714 0.00051141 0.00005363 33 0.00024742 -0.00041324 0.00041733 34 0.00036784 0.00048180 -0.00044600 35 -0.00025097 0.00001996 -0.00025107 36 0.00006946 0.00014840 0.00021836 37 -0.00012698 0.00015481 0.00006102 38 0.00015915 0.00029595 -0.00001606 39 0.00007568 0.00016964 -0.00008737 40 -0.00050558 0.00000056 0.00004170 41 -0.00031689 0.00000691 -0.00006053 42 0.00037640 -0.00018532 0.00010931 43 -0.00007404 -0.00008529 -0.00020974 44 0.00018883 -0.00018901 0.00004778 45 -0.00018791 -0.00014549 0.00008290 46 0.00011006 -0.00005963 -0.00001611 47 -0.00007246 -0.00008403 0.00017864 48 -0.00014596 -0.00018109 0.00024246 49 -0.00032523 -0.00007094 0.00016427 50 -0.00021913 -0.00034198 -0.00011037 51 0.00022156 0.00016170 -0.00016876 52 -0.00042101 0.00003126 -0.00010117 53 -0.00017706 -0.00040754 -0.00050584 54 -0.00003296 0.00006717 0.00011563 55 0.00023281 -0.00009743 0.00008710 56 0.00005200 0.00019549 0.00041009 57 -0.00019338 0.00025733 0.00025216 58 0.00053671 -0.00010095 -0.00070823 59 0.00105506 -0.00089828 -0.00019578 60 -0.00079872 -0.00006314 0.00039428 61 -0.00030298 0.00004293 0.00003247 62 -0.00108177 0.00034103 0.00032146 63 -0.00037170 0.00017996 0.00039423 64 0.00067755 0.00019456 0.00005207 65 0.00006578 0.00022359 -0.00011094 66 0.00036664 -0.00021503 0.00048826 67 -0.00023157 -0.00010186 0.00034705 68 0.00026481 0.00007555 -0.00015628 69 -0.00123692 -0.00113166 0.00063765 70 -0.00017008 0.00051935 -0.00066237 71 0.00016611 0.00065893 -0.00024973 72 -0.00044148 -0.00068154 0.00000346 73 0.00051059 -0.00115454 0.00097222 74 -0.00004843 0.00023103 0.00001567 75 0.00008534 0.00050773 -0.00056404 76 -0.00079132 -0.00038313 -0.00085413 77 -0.00027916 0.00134131 -0.00048448 78 0.00087112 0.00052925 0.00015670 79 0.00035351 0.00002250 -0.00070850 80 -0.00061270 -0.00099588 0.00032625 81 0.00083296 0.00021356 0.00046608 82 0.00001292 0.00007076 0.00019143 83 -0.00041289 0.00054176 -0.00037575 84 -0.00026122 -0.00013740 0.00044471 85 -0.00008583 0.00024726 0.00030074 Geometry at Step 16 6 -0.3926030 -0.0808644 -0.0015259 6 0.0466880 -0.9251641 -1.1789278 6 0.6718546 -0.1344752 1.0800457 6 -0.5072698 1.3430955 -0.5140598 6 -0.6423779 1.7717403 -1.8180827 1 -0.7236479 1.2490867 -2.7581863 6 -0.6842549 -1.7258101 -2.0222589 1 -1.7148043 -2.0412502 -2.0117752 6 0.6201680 -0.5207434 2.3986405 1 -0.1854392 -0.8743914 3.0222170 7 1.8924546 -0.3664699 2.8510902 7 -0.5762415 3.1173911 -1.7380781 7 0.1886920 -2.0713970 -3.0043315 7 -0.3710905 2.4404898 0.2872365 7 -0.4032648 3.5145764 -0.4571388 7 1.3886887 -1.5316001 -2.8132750 7 1.2996658 -0.8339630 -1.7045746 7 1.9643493 0.2149193 0.8283967 7 2.7086591 0.0666101 1.9001012 29 2.8110742 0.2592930 -0.9633373 8 -1.6009849 -0.6600065 0.4615972 6 -2.4623086 0.1960756 1.2248222 1 -2.9542546 0.9380746 0.5854040 1 -3.2143499 -0.4642158 1.6623123 1 -1.9230144 0.7144254 2.0249407 6 -0.1115660 -2.7527131 -4.2763134 1 0.8488956 -3.1018751 -4.6611006 1 -0.7372359 -3.6168176 -4.0467734 6 -0.3384988 4.0431905 -2.8563025 1 -1.1754637 3.9691303 -3.5540476 1 -0.3258947 5.0454939 -2.4220534 6 2.4538566 -0.7537129 4.1605985 1 3.2473108 -0.0347843 4.3750374 1 1.6554377 -0.6273485 4.8931915 6 -0.7977977 -1.7955643 -5.2293762 6 -0.1054446 -0.6767911 -5.7159827 6 -2.1310610 -1.9977558 -5.6007675 6 -0.7419845 0.2249642 -6.5695007 1 0.9288298 -0.5117828 -5.4237049 6 -2.7668406 -1.0962091 -6.4598142 1 -2.6723023 -2.8608529 -5.2207587 6 -2.0741861 0.0151785 -6.9440143 1 -0.1975143 1.0848743 -6.9501373 1 -3.8012824 -1.2638335 -6.7474746 1 -2.5681168 0.7150961 -7.6122497 6 2.9766960 -2.1744412 4.1256761 6 2.2819000 -3.2053306 4.7674082 6 4.1580705 -2.4667572 3.4279834 6 2.7658418 -4.5161764 4.7201292 1 1.3656449 -2.9841022 5.3094691 6 4.6383776 -3.7757332 3.3778425 1 4.6975792 -1.6690263 2.9246544 6 3.9435649 -4.8028042 4.0260617 1 2.2234360 -5.3099064 5.2271735 1 5.5581391 -3.9917067 2.8397836 1 4.3224945 -5.8206564 3.9954962 6 0.9772005 3.6720713 -3.5106344 6 1.0107244 3.1261823 -4.7973854 6 2.1615394 3.7593117 -2.7644360 6 2.2200247 2.6705940 -5.3358692 1 0.0908244 3.0400996 -5.3700134 6 3.3659826 3.3055956 -3.3000894 1 2.1307960 4.1646337 -1.7554176 6 3.3954372 2.7540599 -4.5863159 1 2.2388006 2.2459424 -6.3358814 1 4.2761817 3.3633220 -2.7135135 1 4.3328478 2.3862279 -4.9938048 7 4.2830724 1.3107337 -0.4118844 16 5.2676628 0.7186470 -1.5181595 8 4.1485765 -0.0253185 -2.3250574 8 6.1048486 1.6662976 -2.2588125 6 6.3072088 -0.5699409 -0.8656504 6 5.7284952 -1.7961594 -0.5113022 6 7.6368757 -0.2749480 -0.5598902 6 6.5053553 -2.7348384 0.1573120 1 4.6968467 -2.0135026 -0.7703140 6 8.3949644 -1.2274867 0.1226956 1 8.0727460 0.6777593 -0.8423670 6 7.8414877 -2.4587508 0.5008624 1 6.0687230 -3.6932074 0.4268347 1 9.4294556 -1.0058003 0.3703006 6 8.6392729 -3.4654919 1.2886235 1 8.5033446 -4.4768789 0.8886738 1 9.7077489 -3.2298214 1.2847661 1 8.3058257 -3.4821393 2.3351926 Energy of First State: -2759.6108636300 Energy of Second State: -2759.6108460200 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001289 (0.000700) NO RMS Gradient El.: 0.000365 (0.000500) YES Max Change of X: 0.006922 (0.004000) NO RMS Change of X: 0.001475 (0.002500) YES Difference in E: 0.000018 (0.000050) YES Overall Effective Gradient: 1 0.00029940 -0.00023787 -0.00043350 2 -0.00040118 0.00042447 0.00058072 3 -0.00041551 -0.00047161 0.00041375 4 0.00019671 0.00004635 -0.00002318 5 0.00025744 -0.00010835 0.00021841 6 0.00015985 -0.00002720 0.00034319 7 0.00027625 -0.00025968 0.00010170 8 -0.00014354 0.00055567 0.00036213 9 0.00018628 0.00014616 -0.00038732 10 0.00000849 -0.00029373 -0.00034241 11 0.00016100 -0.00009187 -0.00019816 12 0.00009352 -0.00045319 0.00024983 13 0.00018696 -0.00033309 -0.00011171 14 0.00006891 -0.00029442 0.00008575 15 -0.00022718 0.00064531 -0.00024516 16 0.00025531 -0.00006947 0.00008638 17 0.00031827 0.00029515 -0.00069705 18 0.00022280 0.00008268 -0.00044705 19 0.00007773 -0.00043265 0.00024549 20 0.00054730 0.00063804 -0.00052802 21 -0.00014772 0.00022567 -0.00028329 22 -0.00008276 0.00028242 -0.00008184 23 -0.00024665 -0.00000466 -0.00013681 24 0.00023017 -0.00019139 0.00011332 25 0.00017390 -0.00027285 -0.00001383 26 -0.00059332 0.00030205 0.00019303 27 0.00021991 0.00008380 0.00009227 28 0.00029093 0.00001780 -0.00014673 29 0.00002879 -0.00020425 -0.00066817 30 0.00027474 -0.00019937 0.00017026 31 0.00016179 0.00012180 -0.00013945 32 0.00031246 -0.00000365 -0.00024163 33 0.00054922 -0.00017190 0.00026396 34 -0.00015528 0.00058125 -0.00004464 35 0.00033770 -0.00017772 0.00014001 36 -0.00030826 -0.00005383 0.00014208 37 -0.00013898 0.00012668 0.00001417 38 0.00008493 0.00017164 0.00009341 39 0.00008870 0.00013688 -0.00002199 40 0.00002914 0.00029780 0.00012154 41 -0.00029335 0.00009610 -0.00008093 42 -0.00002820 -0.00025576 0.00006924 43 0.00001202 0.00003019 -0.00024577 44 -0.00019027 -0.00019446 -0.00008740 45 -0.00005230 -0.00024308 0.00007579 46 -0.00009224 -0.00002715 0.00016760 47 -0.00032781 0.00027169 0.00027088 48 0.00004545 0.00015159 0.00006992 49 0.00025081 -0.00003729 -0.00035367 50 -0.00008742 -0.00035995 -0.00017435 51 -0.00052351 -0.00011375 0.00025294 52 -0.00047296 -0.00012139 -0.00003024 53 -0.00007770 -0.00011333 -0.00037966 54 -0.00027571 -0.00021782 0.00027081 55 0.00069849 -0.00022072 -0.00026225 56 0.00008582 0.00014286 0.00043637 57 0.00062228 0.00017721 0.00007573 58 -0.00121185 0.00055561 -0.00011892 59 -0.00061245 -0.00059166 0.00018642 60 0.00063860 -0.00073588 -0.00035438 61 -0.00006362 0.00002008 0.00011997 62 0.00053870 -0.00004285 -0.00020128 63 -0.00029993 0.00019456 0.00022262 64 -0.00004718 0.00057592 0.00041101 65 -0.00002831 0.00034177 0.00029237 66 0.00000238 -0.00031996 0.00036087 67 0.00004919 -0.00010933 0.00024042 68 0.00050023 0.00013375 -0.00026077 69 -0.00014983 -0.00014452 0.00004035 70 -0.00035523 0.00068912 -0.00053574 71 -0.00128898 -0.00070679 0.00072288 72 0.00049084 -0.00029873 -0.00005676 73 -0.00072276 -0.00030230 0.00042577 74 -0.00121362 0.00102695 -0.00075182 75 0.00111949 -0.00084060 0.00023224 76 0.00001155 -0.00038795 -0.00062070 77 0.00098941 0.00057613 0.00044984 78 0.00065998 0.00014397 0.00027758 79 -0.00081187 0.00022370 -0.00084521 80 -0.00036746 -0.00061278 0.00024802 81 0.00021852 0.00012417 0.00018905 82 0.00020583 0.00022858 0.00005996 83 -0.00052586 0.00019848 -0.00048805 84 -0.00001090 -0.00001554 0.00039908 85 -0.00024647 0.00028228 0.00044071 Difference Gradient: (RMS * DE: 0.009429) 1 0.00258032 -0.00032807 0.00014933 2 -0.00003291 -0.00141075 -0.00274454 3 0.00491557 0.00021253 0.00685814 4 -0.00034320 -0.00039689 0.00015023 5 -0.00013172 -0.00017100 0.00027264 6 0.00006628 -0.00000292 0.00009825 7 -0.00132183 -0.00030889 -0.00003696 8 0.00006599 -0.00016053 -0.00017314 9 -0.00154497 -0.00104664 0.00143976 10 0.00057648 -0.00021053 0.00058527 11 -0.00112999 -0.00325709 0.00766693 12 0.00000768 0.00044712 -0.00040171 13 -0.00241314 -0.00244579 -0.00164475 14 -0.00020844 -0.00001496 -0.00026924 15 0.00013957 0.00065764 -0.00005443 16 -0.00228538 -0.00035703 -0.00015262 17 -0.00144371 0.00014474 -0.00273227 18 -0.01430255 -0.00102210 0.00800858 19 -0.00337274 0.00105507 -0.00153444 20 -0.04245480 -0.01368735 0.00501442 21 -0.00175965 0.00039851 0.00040044 22 0.00069618 -0.00068696 -0.00044835 23 -0.00011849 0.00012954 0.00000905 24 -0.00014589 0.00004744 0.00009000 25 0.00002687 0.00007151 0.00006311 26 -0.00013345 0.00040946 0.00136352 27 0.00001666 0.00003056 -0.00010403 28 -0.00008720 -0.00011181 -0.00034505 29 -0.00008760 -0.00023637 0.00040160 30 0.00006105 0.00001888 -0.00007572 31 0.00002882 0.00004375 -0.00005084 32 -0.00166151 0.00025805 -0.00160970 33 0.00014580 -0.00004350 0.00017363 34 0.00028670 -0.00020666 0.00045697 35 0.00004093 -0.00033562 -0.00006473 36 0.00002250 0.00002630 -0.00005926 37 0.00008110 0.00014426 -0.00013652 38 -0.00007694 -0.00003903 0.00000264 39 -0.00005069 -0.00004824 0.00009692 40 -0.00004005 0.00002331 0.00001710 41 0.00000534 -0.00001430 0.00000946 42 -0.00000951 0.00004842 -0.00003760 43 0.00001197 0.00002643 -0.00001628 44 -0.00003490 0.00001567 -0.00001563 45 -0.00002074 0.00001334 -0.00002063 46 0.00001460 0.00030567 0.00047902 47 0.00035876 -0.00007607 -0.00007653 48 -0.00011445 -0.00032258 0.00016452 49 0.00001215 -0.00003052 -0.00007939 50 0.00001354 0.00003854 -0.00001931 51 -0.00008068 0.00000100 0.00000909 52 -0.00013157 0.00008828 0.00010339 53 0.00007350 -0.00010425 -0.00001491 54 0.00000728 -0.00004247 -0.00001268 55 0.00007001 -0.00011848 -0.00004097 56 0.00000639 -0.00001576 0.00000291 57 -0.00048728 -0.00002908 -0.00039783 58 -0.00007858 0.00033954 0.00057212 59 -0.00003170 -0.00023881 0.00084363 60 0.00076578 0.00016600 0.00015337 61 0.00002789 -0.00003878 0.00006325 62 -0.00066610 -0.00078102 0.00061180 63 -0.00013657 0.00020360 -0.00002129 64 0.00012980 -0.00040176 -0.00056478 65 0.00006864 0.00003925 0.00007630 66 0.00093167 0.00081083 -0.00004156 67 -0.00012867 -0.00009584 0.00014019 68 0.02124977 0.05422703 0.06475776 69 0.01875616 -0.05447574 -0.07142784 70 0.04424871 0.00102526 -0.03491927 71 -0.00438625 0.00768201 0.00083197 72 -0.01396011 0.01308408 0.01471167 73 -0.00477303 -0.00605685 0.00332078 74 0.00784049 0.00232075 0.00701253 75 -0.00205006 -0.00116730 -0.00237509 76 0.00015151 0.00069642 0.00050510 77 0.00107172 0.00649970 -0.00599461 78 -0.00051706 0.00052407 0.00109659 79 -0.00158238 -0.00416581 0.00202665 80 0.00008458 0.00040292 -0.00025629 81 -0.00020462 -0.00013592 -0.00078245 82 0.00047058 0.00123310 -0.00070182 83 -0.00063269 0.00038587 -0.00015460 84 -0.00035395 0.00025103 -0.00003693 85 -0.00060158 0.00029260 -0.00016402 Parallel Gradient: (RMS: 0.000365) 1 0.00030576 -0.00023868 -0.00043313 2 -0.00040126 0.00042099 0.00057396 3 -0.00040339 -0.00047108 0.00043066 4 0.00019587 0.00004537 -0.00002281 5 0.00025711 -0.00010877 0.00021908 6 0.00016001 -0.00002721 0.00034343 7 0.00027299 -0.00026045 0.00010161 8 -0.00014337 0.00055528 0.00036170 9 0.00018247 0.00014358 -0.00038377 10 0.00000991 -0.00029425 -0.00034096 11 0.00015822 -0.00009990 -0.00017926 12 0.00009353 -0.00045209 0.00024884 13 0.00018101 -0.00033912 -0.00011577 14 0.00006840 -0.00029446 0.00008508 15 -0.00022683 0.00064694 -0.00024530 16 0.00024968 -0.00007035 0.00008600 17 0.00031471 0.00029550 -0.00070379 18 0.00018754 0.00008016 -0.00042730 19 0.00006942 -0.00043005 0.00024171 20 0.00044263 0.00060430 -0.00051565 21 -0.00015206 0.00022665 -0.00028231 22 -0.00008105 0.00028073 -0.00008295 23 -0.00024694 -0.00000434 -0.00013679 24 0.00022981 -0.00019128 0.00011354 25 0.00017397 -0.00027267 -0.00001367 26 -0.00059365 0.00030306 0.00019639 27 0.00021996 0.00008387 0.00009201 28 0.00029071 0.00001752 -0.00014758 29 0.00002857 -0.00020483 -0.00066718 30 0.00027489 -0.00019932 0.00017007 31 0.00016186 0.00012191 -0.00013958 32 0.00030837 -0.00000301 -0.00024560 33 0.00054958 -0.00017201 0.00026439 34 -0.00015458 0.00058074 -0.00004351 35 0.00033780 -0.00017854 0.00013985 36 -0.00030821 -0.00005376 0.00014194 37 -0.00013878 0.00012703 0.00001384 38 0.00008474 0.00017154 0.00009342 39 0.00008858 0.00013676 -0.00002175 40 0.00002904 0.00029786 0.00012158 41 -0.00029334 0.00009607 -0.00008090 42 -0.00002823 -0.00025564 0.00006915 43 0.00001205 0.00003025 -0.00024581 44 -0.00019036 -0.00019443 -0.00008744 45 -0.00005235 -0.00024304 0.00007574 46 -0.00009221 -0.00002639 0.00016878 47 -0.00032693 0.00027150 0.00027070 48 0.00004517 0.00015080 0.00007033 49 0.00025084 -0.00003737 -0.00035386 50 -0.00008739 -0.00035986 -0.00017440 51 -0.00052371 -0.00011375 0.00025297 52 -0.00047328 -0.00012117 -0.00002999 53 -0.00007752 -0.00011358 -0.00037970 54 -0.00027569 -0.00021793 0.00027078 55 0.00069866 -0.00022102 -0.00026236 56 0.00008583 0.00014282 0.00043638 57 0.00062108 0.00017714 0.00007475 58 -0.00121204 0.00055645 -0.00011750 59 -0.00061253 -0.00059225 0.00018850 60 0.00064049 -0.00073547 -0.00035400 61 -0.00006355 0.00001999 0.00012013 62 0.00053706 -0.00004477 -0.00019977 63 -0.00030027 0.00019507 0.00022257 64 -0.00004686 0.00057493 0.00040962 65 -0.00002814 0.00034186 0.00029256 66 0.00000467 -0.00031796 0.00036077 67 0.00004887 -0.00010957 0.00024077 68 0.00055262 0.00026744 -0.00010112 69 -0.00010359 -0.00027882 -0.00013575 70 -0.00024614 0.00069165 -0.00062183 71 -0.00129979 -0.00068785 0.00072493 72 0.00045643 -0.00026648 -0.00002049 73 -0.00073453 -0.00031723 0.00043395 74 -0.00119429 0.00103268 -0.00073453 75 0.00111443 -0.00084348 0.00022638 76 0.00001192 -0.00038623 -0.00061946 77 0.00099206 0.00059215 0.00043506 78 0.00065870 0.00014526 0.00028028 79 -0.00081577 0.00021343 -0.00084021 80 -0.00036725 -0.00061179 0.00024738 81 0.00021802 0.00012383 0.00018712 82 0.00020699 0.00023162 0.00005823 83 -0.00052741 0.00019943 -0.00048843 84 -0.00001177 -0.00001492 0.00039899 85 -0.00024796 0.00028300 0.00044030 Geometry at Step 17 6 -0.3934520 -0.0805472 -0.0013179 6 0.0458030 -0.9248396 -1.1796537 6 0.6715570 -0.1346693 1.0796710 6 -0.5075220 1.3433439 -0.5132431 6 -0.6435659 1.7720997 -1.8171824 1 -0.7268055 1.2494801 -2.7573008 6 -0.6845384 -1.7260462 -2.0223593 1 -1.7151221 -2.0425558 -2.0122667 6 0.6197958 -0.5213969 2.3982733 1 -0.1853763 -0.8760132 3.0212374 7 1.8915419 -0.3653463 2.8515203 7 -0.5750982 3.1179303 -1.7369923 7 0.1886722 -2.0717603 -3.0038276 7 -0.3683581 2.4406726 0.2877703 7 -0.3994661 3.5145110 -0.4562603 7 1.3884265 -1.5318584 -2.8129526 7 1.2986495 -0.8339018 -1.7041799 7 1.9635636 0.2159249 0.8291990 7 2.7075331 0.0686939 1.9009001 29 2.8099364 0.2591913 -0.9624430 8 -1.6010721 -0.6601420 0.4614841 6 -2.4630803 0.1954287 1.2244001 1 -2.9534397 0.9385108 0.5850289 1 -3.2163408 -0.4648390 1.6598115 1 -1.9245655 0.7127586 2.0256975 6 -0.1103924 -2.7530401 -4.2763790 1 0.8491885 -3.1026025 -4.6617259 1 -0.7363477 -3.6172561 -4.0474110 6 -0.3384562 4.0433533 -2.8556246 1 -1.1758747 3.9681506 -3.5531821 1 -0.3263046 5.0460706 -2.4226298 6 2.4534384 -0.7525023 4.1608429 1 3.2475106 -0.0334378 4.3726583 1 1.6557449 -0.6257821 4.8943408 6 -0.7972419 -1.7955885 -5.2288193 6 -0.1050090 -0.6767842 -5.7153392 6 -2.1302399 -1.9976062 -5.6004820 6 -0.7414500 0.2248754 -6.5688856 1 0.9289030 -0.5117623 -5.4222818 6 -2.7660011 -1.0961219 -6.4597152 1 -2.6716436 -2.8604599 -5.2203833 6 -2.0734017 0.0153850 -6.9440387 1 -0.1965059 1.0849357 -6.9489877 1 -3.8005452 -1.2633579 -6.7475794 1 -2.5665020 0.7148727 -7.6133966 6 2.9764611 -2.1732731 4.1254420 6 2.2823087 -3.2045360 4.7665332 6 4.1575387 -2.4653689 3.4272412 6 2.7664146 -4.5151208 4.7192121 1 1.3656552 -2.9833503 5.3091352 6 4.6385327 -3.7738188 3.3766840 1 4.6972070 -1.6672268 2.9235668 6 3.9444722 -4.8008508 4.0258923 1 2.2240962 -5.3093095 5.2255379 1 5.5574674 -3.9895018 2.8378239 1 4.3239731 -5.8191169 3.9947104 6 0.9766463 3.6722974 -3.5113652 6 1.0096960 3.1249636 -4.7970927 6 2.1618662 3.7617121 -2.7664490 6 2.2184482 2.6708352 -5.3367104 1 0.0887175 3.0370581 -5.3688697 6 3.3661672 3.3083637 -3.3026110 1 2.1318399 4.1676327 -1.7578691 6 3.3947694 2.7560521 -4.5889473 1 2.2366912 2.2441686 -6.3361162 1 4.2767660 3.3665071 -2.7169570 1 4.3325159 2.3901575 -4.9975150 7 4.2827803 1.3105838 -0.4108959 16 5.2671607 0.7169658 -1.5167662 8 4.1479576 -0.0273069 -2.3228975 8 6.1040908 1.6638097 -2.2593360 6 6.3062028 -0.5707864 -0.8632232 6 5.7280548 -1.7963333 -0.5068634 6 7.6368155 -0.2774663 -0.5585929 6 6.5040780 -2.7353645 0.1615123 1 4.6961865 -2.0140716 -0.7633923 6 8.3943505 -1.2298451 0.1233333 1 8.0713335 0.6753052 -0.8431683 6 7.8417276 -2.4602059 0.5034113 1 6.0688954 -3.6933228 0.4318482 1 9.4293468 -1.0081147 0.3680359 6 8.6413006 -3.4678424 1.2874384 1 8.5047721 -4.4792115 0.8871069 1 9.7099370 -3.2314484 1.2805926 1 8.3103573 -3.4857238 2.3344349 Energy of First State: -2759.6108815700 Energy of Second State: -2759.6108844600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001524 (0.000700) NO RMS Gradient El.: 0.000367 (0.000500) YES Max Change of X: 0.006392 (0.004000) NO RMS Change of X: 0.001333 (0.002500) YES Difference in E: 0.000003 (0.000050) YES Overall Effective Gradient: 1 -0.00042225 0.00034325 0.00024334 2 -0.00015144 -0.00020795 -0.00083853 3 -0.00000437 -0.00022632 -0.00034887 4 0.00020976 -0.00020103 0.00030433 5 0.00023827 -0.00053273 0.00008716 6 0.00016548 -0.00016714 0.00017299 7 0.00141848 0.00028541 0.00043896 8 -0.00057248 0.00032600 0.00030398 9 -0.00000259 -0.00008320 -0.00014100 10 0.00039697 -0.00014283 -0.00062555 11 0.00047717 0.00018489 -0.00022153 12 0.00012363 -0.00000165 0.00048762 13 -0.00027543 0.00019533 0.00086597 14 0.00001944 0.00029244 -0.00032440 15 -0.00006884 0.00008341 0.00011605 16 0.00015470 -0.00036123 -0.00047296 17 -0.00048026 0.00021612 -0.00012938 18 0.00003956 -0.00020361 0.00048858 19 -0.00024775 -0.00037776 0.00001784 20 0.00034592 0.00047938 -0.00067821 21 0.00033483 0.00036134 -0.00049247 22 -0.00005675 0.00016348 -0.00001945 23 -0.00019542 0.00000032 -0.00012446 24 0.00018183 -0.00019680 0.00005970 25 0.00018555 -0.00023519 -0.00007852 26 0.00072141 0.00028077 -0.00017459 27 -0.00038733 0.00000941 0.00004212 28 0.00021230 -0.00008572 -0.00017922 29 0.00031680 0.00007100 0.00001400 30 0.00008046 -0.00024875 -0.00014103 31 0.00008645 0.00005047 -0.00028447 32 0.00012573 -0.00003526 -0.00001435 33 0.00060907 -0.00007430 -0.00011616 34 -0.00031227 0.00054834 0.00006857 35 -0.00001102 -0.00017686 0.00027469 36 -0.00021731 0.00000967 -0.00001372 37 0.00023822 0.00012750 0.00007858 38 -0.00030973 -0.00027231 0.00022132 39 -0.00009187 0.00004566 0.00003831 40 0.00012884 0.00008252 0.00024608 41 -0.00023176 0.00020284 -0.00008486 42 -0.00002329 0.00006223 0.00004453 43 0.00014838 0.00017318 -0.00025576 44 -0.00030961 -0.00009341 -0.00015509 45 0.00001580 -0.00021670 -0.00006099 46 -0.00025573 -0.00030859 0.00034064 47 0.00087437 -0.00000945 -0.00053139 48 -0.00054682 -0.00078423 0.00056676 49 0.00022748 0.00009789 -0.00049494 50 -0.00067224 -0.00015072 0.00021745 51 -0.00005720 0.00005873 -0.00018818 52 -0.00004560 0.00031154 -0.00033345 53 -0.00061192 0.00094541 0.00020734 54 -0.00025282 -0.00023218 0.00018476 55 0.00030514 -0.00014501 -0.00012112 56 0.00036232 -0.00055590 0.00033711 57 0.00021087 -0.00020882 -0.00078178 58 0.00034504 0.00048037 0.00057661 59 -0.00052036 -0.00032478 0.00036979 60 -0.00015497 -0.00008216 0.00021682 61 -0.00070286 -0.00001090 -0.00027196 62 0.00070636 0.00019783 0.00048979 63 -0.00024505 0.00007022 -0.00000837 64 -0.00019475 0.00019308 -0.00021851 65 0.00006398 0.00010109 0.00010102 66 -0.00018898 -0.00038523 0.00022903 67 0.00017042 0.00001926 0.00023701 68 0.00054754 0.00027883 -0.00012357 69 -0.00018439 -0.00092494 0.00044536 70 -0.00039502 0.00077170 -0.00036013 71 -0.00106094 -0.00027622 0.00027584 72 -0.00052203 -0.00000490 -0.00046037 73 0.00018597 0.00020840 0.00029388 74 0.00037601 -0.00020878 0.00026214 75 -0.00123992 -0.00152396 -0.00021063 76 0.00045937 -0.00047526 -0.00033532 77 -0.00028583 0.00020381 0.00019608 78 0.00019968 0.00034547 0.00007414 79 0.00089782 0.00088613 0.00007381 80 0.00036457 0.00005475 0.00014459 81 -0.00005623 0.00019162 0.00000307 82 -0.00029400 0.00035564 0.00014214 83 -0.00049791 -0.00008991 -0.00042345 84 0.00037130 0.00016908 0.00024154 85 -0.00028596 0.00030688 -0.00000271 Difference Gradient: (RMS * DE: 0.009428) 1 0.00258500 -0.00032636 0.00014821 2 -0.00003128 -0.00141225 -0.00274425 3 0.00490839 0.00021466 0.00686306 4 -0.00034397 -0.00039634 0.00015027 5 -0.00013160 -0.00017000 0.00027392 6 0.00006625 -0.00000313 0.00009786 7 -0.00132180 -0.00030965 -0.00003811 8 0.00006579 -0.00016101 -0.00017312 9 -0.00154488 -0.00104918 0.00144127 10 0.00057707 -0.00021025 0.00058638 11 -0.00113006 -0.00326478 0.00767219 12 0.00000748 0.00044771 -0.00040240 13 -0.00240803 -0.00244500 -0.00164399 14 -0.00021081 -0.00001505 -0.00026845 15 0.00014044 0.00065640 -0.00005479 16 -0.00228732 -0.00035636 -0.00015075 17 -0.00144859 0.00015049 -0.00273354 18 -0.01428984 -0.00098985 0.00800045 19 -0.00336890 0.00105026 -0.00153678 20 -0.04245940 -0.01364059 0.00495090 21 -0.00176162 0.00039643 0.00040178 22 0.00069711 -0.00068635 -0.00044854 23 -0.00011821 0.00012948 0.00000896 24 -0.00014575 0.00004744 0.00008988 25 0.00002661 0.00007137 0.00006338 26 -0.00013337 0.00040954 0.00136229 27 0.00001587 0.00003044 -0.00010422 28 -0.00008713 -0.00011190 -0.00034468 29 -0.00008695 -0.00023647 0.00040107 30 0.00006067 0.00001901 -0.00007548 31 0.00002868 0.00004380 -0.00005092 32 -0.00166267 0.00025547 -0.00161123 33 0.00014525 -0.00004269 0.00017169 34 0.00028707 -0.00020655 0.00045685 35 0.00004156 -0.00033562 -0.00006508 36 0.00002239 0.00002661 -0.00005930 37 0.00008085 0.00014423 -0.00013627 38 -0.00007699 -0.00003919 0.00000247 39 -0.00005059 -0.00004827 0.00009712 40 -0.00003991 0.00002332 0.00001691 41 0.00000524 -0.00001428 0.00000954 42 -0.00000968 0.00004852 -0.00003729 43 0.00001207 0.00002634 -0.00001619 44 -0.00003491 0.00001565 -0.00001563 45 -0.00002064 0.00001326 -0.00002070 46 0.00001511 0.00030523 0.00047945 47 0.00035938 -0.00007540 -0.00007715 48 -0.00011511 -0.00032361 0.00016521 49 0.00001257 -0.00003076 -0.00007970 50 0.00001354 0.00003860 -0.00001926 51 -0.00008002 0.00000114 0.00000826 52 -0.00013133 0.00008855 0.00010317 53 0.00007343 -0.00010400 -0.00001446 54 0.00000732 -0.00004243 -0.00001269 55 0.00007037 -0.00011935 -0.00004149 56 0.00000631 -0.00001591 0.00000262 57 -0.00048492 -0.00003024 -0.00039409 58 -0.00007624 0.00033803 0.00056657 59 -0.00003297 -0.00023863 0.00083730 60 0.00075872 0.00016445 0.00015118 61 0.00002795 -0.00003827 0.00006306 62 -0.00064908 -0.00077181 0.00060661 63 -0.00013617 0.00020389 -0.00002113 64 0.00012649 -0.00039721 -0.00056251 65 0.00006803 0.00003881 0.00007590 66 0.00092085 0.00079924 -0.00004338 67 -0.00012643 -0.00009522 0.00013930 68 0.02130929 0.05429119 0.06471092 69 0.01873882 -0.05457575 -0.07135077 70 0.04422446 0.00094735 -0.03485930 71 -0.00440700 0.00771654 0.00084917 72 -0.01398519 0.01309785 0.01468748 73 -0.00476320 -0.00606322 0.00331983 74 0.00785934 0.00231839 0.00701166 75 -0.00206520 -0.00115527 -0.00236462 76 0.00015765 0.00069197 0.00050266 77 0.00106468 0.00650975 -0.00600110 78 -0.00051476 0.00052386 0.00109218 79 -0.00157098 -0.00417781 0.00202043 80 0.00008404 0.00040166 -0.00025305 81 -0.00020839 -0.00013652 -0.00077880 82 0.00047219 0.00123798 -0.00070596 83 -0.00063497 0.00038505 -0.00015175 84 -0.00035412 0.00024965 -0.00003481 85 -0.00060332 0.00029291 -0.00016171 Parallel Gradient: (RMS: 0.000367) 1 -0.00042329 0.00034339 0.00024328 2 -0.00015143 -0.00020738 -0.00083742 3 -0.00000635 -0.00022640 -0.00035164 4 0.00020990 -0.00020087 0.00030427 5 0.00023833 -0.00053266 0.00008705 6 0.00016545 -0.00016714 0.00017295 7 0.00141901 0.00028553 0.00043898 8 -0.00057251 0.00032607 0.00030405 9 -0.00000197 -0.00008278 -0.00014159 10 0.00039673 -0.00014274 -0.00062579 11 0.00047763 0.00018621 -0.00022464 12 0.00012363 -0.00000184 0.00048778 13 -0.00027446 0.00019632 0.00086663 14 0.00001953 0.00029245 -0.00032429 15 -0.00006890 0.00008314 0.00011607 16 0.00015563 -0.00036108 -0.00047289 17 -0.00047967 0.00021606 -0.00012827 18 0.00004534 -0.00020321 0.00048534 19 -0.00024639 -0.00037819 0.00001846 20 0.00036310 0.00048490 -0.00068021 21 0.00033554 0.00036118 -0.00049263 22 -0.00005704 0.00016376 -0.00001927 23 -0.00019537 0.00000027 -0.00012446 24 0.00018189 -0.00019682 0.00005966 25 0.00018554 -0.00023522 -0.00007854 26 0.00072146 0.00028060 -0.00017514 27 -0.00038734 0.00000940 0.00004216 28 0.00021233 -0.00008567 -0.00017908 29 0.00031683 0.00007110 0.00001384 30 0.00008044 -0.00024876 -0.00014100 31 0.00008644 0.00005045 -0.00028445 32 0.00012640 -0.00003537 -0.00001369 33 0.00060901 -0.00007429 -0.00011623 34 -0.00031239 0.00054843 0.00006839 35 -0.00001104 -0.00017673 0.00027472 36 -0.00021732 0.00000966 -0.00001369 37 0.00023819 0.00012744 0.00007864 38 -0.00030970 -0.00027229 0.00022132 39 -0.00009185 0.00004568 0.00003827 40 0.00012886 0.00008251 0.00024607 41 -0.00023177 0.00020285 -0.00008486 42 -0.00002329 0.00006221 0.00004454 43 0.00014838 0.00017317 -0.00025575 44 -0.00030960 -0.00009341 -0.00015508 45 0.00001581 -0.00021670 -0.00006099 46 -0.00025574 -0.00030872 0.00034045 47 0.00087423 -0.00000942 -0.00053136 48 -0.00054678 -0.00078409 0.00056669 49 0.00022747 0.00009790 -0.00049491 50 -0.00067225 -0.00015074 0.00021746 51 -0.00005716 0.00005873 -0.00018818 52 -0.00004555 0.00031151 -0.00033350 53 -0.00061195 0.00094545 0.00020735 54 -0.00025282 -0.00023216 0.00018477 55 0.00030511 -0.00014496 -0.00012110 56 0.00036232 -0.00055589 0.00033711 57 0.00021107 -0.00020881 -0.00078162 58 0.00034507 0.00048024 0.00057639 59 -0.00052034 -0.00032468 0.00036945 60 -0.00015528 -0.00008222 0.00021676 61 -0.00070287 -0.00001089 -0.00027198 62 0.00070663 0.00019814 0.00048955 63 -0.00024499 0.00007013 -0.00000836 64 -0.00019481 0.00019324 -0.00021828 65 0.00006395 0.00010107 0.00010099 66 -0.00018935 -0.00038555 0.00022904 67 0.00017047 0.00001930 0.00023696 68 0.00053892 0.00025686 -0.00014976 69 -0.00019197 -0.00090286 0.00047423 70 -0.00041291 0.00077132 -0.00034603 71 -0.00105916 -0.00027934 0.00027549 72 -0.00051637 -0.00001020 -0.00046631 73 0.00018789 0.00021085 0.00029254 74 0.00037283 -0.00020972 0.00025930 75 -0.00123909 -0.00152350 -0.00020967 76 0.00045931 -0.00047554 -0.00033553 77 -0.00028626 0.00020118 0.00019851 78 0.00019989 0.00034526 0.00007369 79 0.00089846 0.00088782 0.00007300 80 0.00036454 0.00005459 0.00014469 81 -0.00005615 0.00019168 0.00000339 82 -0.00029419 0.00035514 0.00014243 83 -0.00049766 -0.00009006 -0.00042339 84 0.00037144 0.00016898 0.00024156 85 -0.00028571 0.00030676 -0.00000265 Geometry at Step 18 6 -0.3938350 -0.0804568 -0.0012856 6 0.0446551 -0.9247109 -1.1799469 6 0.6713289 -0.1346483 1.0796941 6 -0.5080577 1.3436886 -0.5127464 6 -0.6448890 1.7728137 -1.8166102 1 -0.7296755 1.2499666 -2.7567245 6 -0.6851494 -1.7261002 -2.0227377 1 -1.7153417 -2.0442610 -2.0130363 6 0.6195523 -0.5217497 2.3979554 1 -0.1855348 -0.8771824 3.0210200 7 1.8902136 -0.3644477 2.8522051 7 -0.5742399 3.1184038 -1.7364365 7 0.1884944 -2.0721918 -3.0039975 7 -0.3660555 2.4405606 0.2884891 7 -0.3960760 3.5142902 -0.4555549 7 1.3880639 -1.5318219 -2.8122659 7 1.2981133 -0.8339922 -1.7034793 7 1.9628787 0.2169656 0.8295520 7 2.7067308 0.0708694 1.9017694 29 2.8087266 0.2585831 -0.9610361 8 -1.6013657 -0.6605611 0.4619278 6 -2.4636868 0.1947270 1.2240793 1 -2.9524935 0.9388713 0.5847781 1 -3.2182130 -0.4651905 1.6575794 1 -1.9260673 0.7115399 2.0264264 6 -0.1097345 -2.7535236 -4.2763480 1 0.8496480 -3.1033885 -4.6624294 1 -0.7357681 -3.6175015 -4.0477987 6 -0.3387370 4.0435154 -2.8549634 1 -1.1762855 3.9676042 -3.5523096 1 -0.3268156 5.0465674 -2.4228711 6 2.4528533 -0.7513798 4.1611247 1 3.2469970 -0.0322128 4.3704376 1 1.6561754 -0.6251060 4.8953579 6 -0.7966877 -1.7955009 -5.2285808 6 -0.1045525 -0.6768104 -5.7148970 6 -2.1297102 -1.9975526 -5.6003985 6 -0.7407131 0.2249669 -6.5684955 1 0.9290238 -0.5118498 -5.4210530 6 -2.7653595 -1.0961525 -6.4598138 1 -2.6707604 -2.8603191 -5.2199393 6 -2.0727756 0.0155277 -6.9440854 1 -0.1957150 1.0848675 -6.9477182 1 -3.7997416 -1.2628376 -6.7475630 1 -2.5651014 0.7149514 -7.6144134 6 2.9764801 -2.1721288 4.1249453 6 2.2822074 -3.2038165 4.7660845 6 4.1574543 -2.4636458 3.4262753 6 2.7668098 -4.5142781 4.7188038 1 1.3661660 -2.9824206 5.3087655 6 4.6387027 -3.7722563 3.3758980 1 4.6971467 -1.6659183 2.9228680 6 3.9456830 -4.7996330 4.0256804 1 2.2248582 -5.3086511 5.2239513 1 5.5566103 -3.9874971 2.8361660 1 4.3249901 -5.8175046 3.9936490 6 0.9761357 3.6725610 -3.5115259 6 1.0083430 3.1236363 -4.7970463 6 2.1622201 3.7641665 -2.7684522 6 2.2175070 2.6710451 -5.3376995 1 0.0874617 3.0344384 -5.3677701 6 3.3661816 3.3104527 -3.3053266 1 2.1330843 4.1701228 -1.7600882 6 3.3940618 2.7576651 -4.5909789 1 2.2347996 2.2425211 -6.3363230 1 4.2773511 3.3696011 -2.7201891 1 4.3322183 2.3935126 -5.0009599 7 4.2822152 1.3102810 -0.4100126 16 5.2671405 0.7163733 -1.5160127 8 4.1478427 -0.0297601 -2.3206098 8 6.1041928 1.6619529 -2.2600140 6 6.3058215 -0.5715076 -0.8607611 6 5.7276628 -1.7962523 -0.5033642 6 7.6365229 -0.2794356 -0.5576526 6 6.5037773 -2.7348167 0.1654245 1 4.6953746 -2.0140549 -0.7570001 6 8.3939911 -1.2322484 0.1238560 1 8.0697815 0.6729379 -0.8440290 6 7.8412000 -2.4620499 0.5056393 1 6.0687508 -3.6933955 0.4359157 1 9.4292836 -1.0102774 0.3659467 6 8.6432755 -3.4702945 1.2863001 1 8.5065309 -4.4813794 0.8862948 1 9.7115186 -3.2328517 1.2766333 1 8.3144723 -3.4891579 2.3337070 Energy of First State: -2759.6108974800 Energy of Second State: -2759.6109138800 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001634 (0.000700) NO RMS Gradient El.: 0.000338 (0.000500) YES Max Change of X: 0.004212 (0.004000) NO RMS Change of X: 0.000910 (0.002500) YES Difference in E: 0.000016 (0.000050) YES Overall Effective Gradient: 1 -0.00001818 0.00055494 0.00019924 2 -0.00059868 -0.00036819 -0.00119037 3 0.00030207 -0.00020379 0.00021724 4 0.00006979 0.00007217 0.00029136 5 0.00024467 -0.00011786 0.00011434 6 0.00017940 -0.00034840 -0.00008432 7 0.00163423 0.00069932 0.00076444 8 -0.00065951 0.00010818 0.00021935 9 0.00098444 0.00023211 -0.00093117 10 0.00022763 -0.00025122 -0.00031586 11 -0.00059824 -0.00021521 0.00053282 12 0.00017229 0.00017476 -0.00029983 13 -0.00081650 -0.00035273 0.00002163 14 0.00001373 0.00041868 0.00019565 15 0.00013106 -0.00044541 0.00029247 16 -0.00010818 -0.00010352 -0.00017653 17 0.00029689 0.00051828 0.00028859 18 -0.00017572 -0.00022152 -0.00025225 19 0.00037678 -0.00003464 -0.00013319 20 -0.00047393 0.00021799 -0.00025086 21 0.00001571 0.00040258 -0.00028426 22 0.00000934 -0.00024949 -0.00011120 23 -0.00012348 0.00000214 -0.00004829 24 0.00022731 -0.00013433 -0.00007541 25 0.00021123 -0.00010783 -0.00010698 26 0.00078611 -0.00005587 0.00034054 27 -0.00027155 -0.00016418 -0.00021893 28 0.00038752 0.00014440 -0.00025569 29 0.00006620 0.00002757 0.00047897 30 0.00011805 -0.00024575 -0.00019841 31 0.00005201 0.00003783 -0.00038484 32 -0.00007414 0.00045223 0.00054807 33 0.00032340 -0.00030501 -0.00056699 34 -0.00008140 0.00039482 -0.00017024 35 0.00018683 0.00024573 0.00030923 36 -0.00024762 -0.00010523 -0.00006531 37 0.00002733 0.00000305 0.00006327 38 0.00022483 0.00013520 0.00007510 39 -0.00026353 -0.00003294 0.00008387 40 -0.00015635 -0.00022503 0.00020807 41 -0.00007207 0.00030514 -0.00006097 42 -0.00040209 0.00004553 0.00011227 43 -0.00007314 -0.00024339 -0.00000143 44 0.00001155 0.00005673 -0.00006150 45 0.00001685 -0.00002487 -0.00031532 46 -0.00002477 -0.00017815 0.00011375 47 -0.00011750 -0.00011327 -0.00003405 48 -0.00016915 0.00003077 0.00004165 49 -0.00067748 -0.00039787 0.00018651 50 -0.00017312 -0.00017137 -0.00001887 51 0.00046928 -0.00019544 -0.00048223 52 -0.00019464 -0.00011483 -0.00006535 53 0.00035356 0.00005751 0.00019511 54 0.00013667 0.00027101 -0.00026628 55 -0.00031328 0.00001514 0.00012290 56 0.00015196 -0.00008675 0.00026572 57 0.00020444 -0.00017657 -0.00008305 58 -0.00062523 0.00015585 -0.00008431 59 -0.00052839 0.00015131 0.00038987 60 0.00081937 0.00014634 0.00014413 61 -0.00012137 0.00008707 0.00003549 62 0.00047292 -0.00026328 -0.00029850 63 -0.00023414 -0.00011938 -0.00022377 64 -0.00099253 0.00037021 0.00041075 65 -0.00000850 -0.00003141 0.00016622 66 0.00002032 -0.00034883 0.00040527 67 0.00050430 0.00003131 0.00002018 68 0.00026580 0.00019594 0.00025173 69 0.00044708 -0.00009814 -0.00007415 70 -0.00048783 0.00039275 -0.00026658 71 -0.00092300 -0.00035091 0.00018291 72 0.00007172 -0.00028531 -0.00009275 73 0.00046697 0.00041899 -0.00022008 74 0.00024185 -0.00003806 0.00009835 75 0.00008445 0.00036974 -0.00025203 76 0.00073993 -0.00047876 -0.00004816 77 -0.00038864 -0.00046655 0.00038539 78 -0.00044027 0.00002793 0.00002656 79 -0.00061673 0.00008353 0.00053091 80 0.00037120 -0.00060577 0.00029333 81 -0.00041551 0.00032298 -0.00019565 82 0.00008343 -0.00004032 -0.00005072 83 -0.00038485 0.00022702 -0.00006850 84 0.00024460 0.00019452 0.00012497 85 -0.00039586 0.00031808 -0.00036306 Difference Gradient: (RMS * DE: 0.009425) 1 0.00257966 -0.00032669 0.00014850 2 -0.00002967 -0.00141012 -0.00273812 3 0.00490171 0.00022068 0.00685679 4 -0.00034361 -0.00039564 0.00015086 5 -0.00013170 -0.00016876 0.00027351 6 0.00006590 -0.00000353 0.00009731 7 -0.00131885 -0.00030836 -0.00003804 8 0.00006569 -0.00016102 -0.00017219 9 -0.00153650 -0.00104948 0.00143994 10 0.00057592 -0.00020932 0.00058597 11 -0.00112162 -0.00326614 0.00766279 12 0.00000757 0.00044828 -0.00040196 13 -0.00240303 -0.00244095 -0.00164013 14 -0.00021302 -0.00001379 -0.00026764 15 0.00014131 0.00065403 -0.00005514 16 -0.00228634 -0.00036085 -0.00016223 17 -0.00144027 0.00016254 -0.00274540 18 -0.01429172 -0.00096199 0.00802900 19 -0.00338072 0.00104507 -0.00154803 20 -0.04243574 -0.01364034 0.00494259 21 -0.00175819 0.00039614 0.00040162 22 0.00069636 -0.00068580 -0.00044768 23 -0.00011783 0.00012946 0.00000866 24 -0.00014552 0.00004762 0.00008969 25 0.00002641 0.00007127 0.00006367 26 -0.00013420 0.00040859 0.00135968 27 0.00001572 0.00003047 -0.00010405 28 -0.00008675 -0.00011164 -0.00034447 29 -0.00008661 -0.00023599 0.00039994 30 0.00006041 0.00001910 -0.00007521 31 0.00002865 0.00004372 -0.00005099 32 -0.00166254 0.00025172 -0.00160802 33 0.00014414 -0.00004213 0.00016933 34 0.00028747 -0.00020647 0.00045617 35 0.00004220 -0.00033565 -0.00006481 36 0.00002220 0.00002694 -0.00005925 37 0.00008064 0.00014414 -0.00013594 38 -0.00007667 -0.00003913 0.00000239 39 -0.00005042 -0.00004840 0.00009707 40 -0.00003995 0.00002308 0.00001674 41 0.00000520 -0.00001420 0.00000951 42 -0.00000985 0.00004863 -0.00003698 43 0.00001205 0.00002619 -0.00001620 44 -0.00003484 0.00001567 -0.00001561 45 -0.00002056 0.00001322 -0.00002081 46 0.00001582 0.00030533 0.00047879 47 0.00035901 -0.00007531 -0.00007730 48 -0.00011559 -0.00032335 0.00016529 49 0.00001222 -0.00003049 -0.00007957 50 0.00001363 0.00003862 -0.00001930 51 -0.00007934 0.00000110 0.00000743 52 -0.00013080 0.00008805 0.00010332 53 0.00007396 -0.00010371 -0.00001423 54 0.00000738 -0.00004241 -0.00001268 55 0.00007074 -0.00012016 -0.00004155 56 0.00000612 -0.00001583 0.00000236 57 -0.00048394 -0.00003114 -0.00039075 58 -0.00007404 0.00033751 0.00056279 59 -0.00003607 -0.00023900 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(RMS: 0.000337) 1 -0.00002410 0.00055569 0.00019890 2 -0.00059861 -0.00036496 -0.00118408 3 0.00029082 -0.00020430 0.00020150 4 0.00007058 0.00007308 0.00029101 5 0.00024497 -0.00011747 0.00011371 6 0.00017925 -0.00034839 -0.00008454 7 0.00163726 0.00070003 0.00076453 8 -0.00065966 0.00010855 0.00021975 9 0.00098797 0.00023452 -0.00093448 10 0.00022631 -0.00025074 -0.00031721 11 -0.00059567 -0.00020771 0.00051523 12 0.00017227 0.00017373 -0.00029891 13 -0.00081098 -0.00034713 0.00002540 14 0.00001422 0.00041871 0.00019627 15 0.00013074 -0.00044692 0.00029259 16 -0.00010293 -0.00010269 -0.00017615 17 0.00030020 0.00051791 0.00029489 18 -0.00014290 -0.00021931 -0.00027069 19 0.00038454 -0.00003704 -0.00012964 20 -0.00037650 0.00024931 -0.00026221 21 0.00001975 0.00040167 -0.00028518 22 0.00000774 -0.00024792 -0.00011017 23 -0.00012321 0.00000185 -0.00004831 24 0.00022764 -0.00013444 -0.00007562 25 0.00021117 -0.00010800 -0.00010713 26 0.00078641 -0.00005680 0.00033742 27 -0.00027159 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54 0.00013666 0.00027111 -0.00026625 55 -0.00031344 0.00001542 0.00012299 56 0.00015194 -0.00008672 0.00026571 57 0.00020555 -0.00017650 -0.00008215 58 -0.00062506 0.00015508 -0.00008560 59 -0.00052831 0.00015186 0.00038796 60 0.00081764 0.00014596 0.00014379 61 -0.00012144 0.00008716 0.00003534 62 0.00047437 -0.00026152 -0.00029989 63 -0.00023383 -0.00011985 -0.00022372 64 -0.00099281 0.00037111 0.00041205 65 -0.00000865 -0.00003150 0.00016605 66 0.00001822 -0.00035064 0.00040537 67 0.00050459 0.00003152 0.00001986 68 0.00021688 0.00007120 0.00010322 69 0.00040417 0.00002722 0.00008952 70 -0.00058930 0.00039070 -0.00018653 71 -0.00091292 -0.00036866 0.00018095 72 0.00010370 -0.00031534 -0.00012656 73 0.00047793 0.00043281 -0.00022767 74 0.00022387 -0.00004341 0.00008235 75 0.00008913 0.00037242 -0.00024664 76 0.00073957 -0.00048035 -0.00004931 77 -0.00039105 -0.00048143 0.00039914 78 -0.00043910 0.00002672 0.00002405 79 -0.00061312 0.00009310 0.00052632 80 0.00037101 -0.00060670 0.00029391 81 -0.00041503 0.00032329 -0.00019386 82 0.00008235 -0.00004316 -0.00004912 83 -0.00038340 0.00022614 -0.00006816 84 0.00024541 0.00019395 0.00012504 85 -0.00039448 0.00031741 -0.00036269 Geometry at Step 19 6 -0.3940734 -0.0806955 -0.0013283 6 0.0439448 -0.9248271 -1.1797933 6 0.6710073 -0.1344394 1.0795946 6 -0.5085733 1.3438083 -0.5125506 6 -0.6459961 1.7733090 -1.8164467 1 -0.7317317 1.2505412 -2.7562297 6 -0.6858758 -1.7262588 -2.0234008 1 -1.7153785 -2.0456759 -2.0138521 6 0.6186732 -0.5220303 2.3983466 1 -0.1859161 -0.8776057 3.0210577 7 1.8896469 -0.3636607 2.8522964 7 -0.5737750 3.1186256 -1.7358479 7 0.1886908 -2.0722104 -3.0039143 7 -0.3646556 2.4401920 0.2887980 7 -0.3939648 3.5144215 -0.4552814 7 1.3879656 -1.5317724 -2.8117220 7 1.2974361 -0.8343805 -1.7030981 7 1.9625862 0.2178364 0.8300459 7 2.7059516 0.0723663 1.9025011 29 2.8083327 0.2580603 -0.9598583 8 -1.6015162 -0.6612127 0.4626156 6 -2.4640634 0.1944807 1.2240143 1 -2.9516697 0.9390592 0.5845895 1 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-4.4829876 0.8858907 1 9.7123684 -3.2337859 1.2739010 1 8.3174689 -3.4916481 2.3335336 Energy of First State: -2759.6109089100 Energy of Second State: -2759.6108988500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001010 (0.000700) NO RMS Gradient El.: 0.000294 (0.000500) YES Max Change of X: 0.004887 (0.004000) NO RMS Change of X: 0.001106 (0.002500) YES Difference in E: 0.000010 (0.000050) YES Overall Effective Gradient: 1 0.00039854 0.00033011 -0.00002690 2 -0.00021988 0.00024370 -0.00040566 3 0.00030233 0.00018427 -0.00079690 4 0.00001885 0.00028867 0.00042975 5 0.00016422 0.00003885 -0.00063718 6 0.00023615 -0.00024197 0.00024303 7 0.00050879 0.00019408 0.00011436 8 -0.00025823 0.00012075 0.00024328 9 -0.00043311 -0.00059051 0.00072688 10 0.00072645 0.00000526 -0.00072912 11 0.00030317 0.00019211 -0.00010168 12 0.00015286 -0.00015969 0.00010094 13 -0.00014140 0.00010793 0.00064133 14 -0.00000838 -0.00009799 0.00051392 15 0.00025046 0.00014877 -0.00002245 16 -0.00017351 0.00016632 0.00016778 17 -0.00001072 -0.00001215 -0.00032552 18 0.00045018 -0.00017086 -0.00015764 19 0.00012962 0.00004981 -0.00001297 20 -0.00046508 0.00024994 0.00010658 21 -0.00021325 0.00015485 -0.00015028 22 0.00015488 0.00001826 -0.00015404 23 -0.00002509 -0.00011458 0.00011548 24 0.00013866 -0.00023526 -0.00010390 25 0.00011467 -0.00009763 -0.00020759 26 -0.00004862 -0.00007123 0.00003728 27 0.00023536 -0.00035563 -0.00042272 28 0.00040253 0.00012843 -0.00024915 29 -0.00015044 -0.00013279 0.00000897 30 0.00032957 -0.00019190 -0.00001625 31 0.00000624 0.00020380 -0.00027480 32 -0.00020182 -0.00014782 0.00027065 33 0.00032958 -0.00011056 -0.00072320 34 -0.00013250 0.00036133 0.00011314 35 -0.00009004 -0.00004227 0.00036548 36 0.00013042 0.00024278 -0.00012094 37 0.00012324 0.00014668 0.00006255 38 -0.00041900 -0.00021062 0.00001038 39 -0.00034164 -0.00009595 0.00011174 40 -0.00000487 -0.00017184 0.00015980 41 -0.00003571 0.00012378 0.00007975 42 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0.00025117 69 -0.00045857 0.00010603 -0.00003543 70 -0.00026000 0.00022336 0.00013660 71 -0.00011966 0.00017636 -0.00037451 72 0.00038453 -0.00042312 0.00007020 73 0.00030142 0.00080189 -0.00080332 74 0.00034715 0.00007107 0.00008619 75 -0.00002167 -0.00059805 0.00048949 76 0.00069643 -0.00045593 0.00005373 77 -0.00101030 -0.00052892 0.00021625 78 -0.00076052 -0.00025499 0.00003032 79 -0.00004985 -0.00000330 0.00082189 80 0.00073873 0.00014710 -0.00002817 81 -0.00027567 0.00032816 -0.00015276 82 -0.00007544 -0.00021122 -0.00032255 83 -0.00022428 0.00036120 0.00018383 84 0.00005763 0.00023360 -0.00000755 85 -0.00041901 0.00023192 -0.00035448 Difference Gradient: (RMS * DE: 0.009423) 1 0.00257495 -0.00032658 0.00014872 2 -0.00002723 -0.00141056 -0.00273886 3 0.00490379 0.00022489 0.00685695 4 -0.00034316 -0.00039580 0.00015333 5 -0.00013168 -0.00016683 0.00027313 6 0.00006571 -0.00000386 0.00009705 7 -0.00132110 -0.00030825 -0.00003829 8 0.00006641 -0.00016156 -0.00017190 9 -0.00153864 -0.00105352 0.00144185 10 0.00057699 -0.00020844 0.00058517 11 -0.00112402 -0.00327100 0.00765997 12 0.00000775 0.00044855 -0.00040241 13 -0.00240288 -0.00244035 -0.00164006 14 -0.00021510 -0.00001205 -0.00026778 15 0.00014187 0.00065280 -0.00005543 16 -0.00228617 -0.00036561 -0.00017533 17 -0.00143818 0.00017741 -0.00274714 18 -0.01430382 -0.00093511 0.00803067 19 -0.00337636 0.00103980 -0.00153717 20 -0.04242556 -0.01365753 0.00495948 21 -0.00175707 0.00039668 0.00040067 22 0.00069670 -0.00068620 -0.00044733 23 -0.00011761 0.00012944 0.00000853 24 -0.00014558 0.00004779 0.00008967 25 0.00002605 0.00007124 0.00006387 26 -0.00013336 0.00040871 0.00136141 27 0.00001573 0.00003036 -0.00010416 28 -0.00008660 -0.00011147 -0.00034454 29 -0.00008682 -0.00023593 0.00039983 30 0.00006031 0.00001915 -0.00007515 31 0.00002866 0.00004364 -0.00005103 32 -0.00166287 0.00025095 -0.00160937 33 0.00014441 -0.00004164 0.00016841 34 0.00028777 -0.00020630 0.00045586 35 0.00004204 -0.00033507 -0.00006489 36 0.00002223 0.00002682 -0.00005889 37 0.00008072 0.00014404 -0.00013582 38 -0.00007669 -0.00003927 0.00000226 39 -0.00005035 -0.00004841 0.00009718 40 -0.00003982 0.00002299 0.00001672 41 0.00000521 -0.00001412 0.00000946 42 -0.00000988 0.00004876 -0.00003692 43 0.00001211 0.00002616 -0.00001622 44 -0.00003483 0.00001567 -0.00001559 45 -0.00002053 0.00001321 -0.00002080 46 0.00001623 0.00030461 0.00047923 47 0.00035931 -0.00007500 -0.00007729 48 -0.00011603 -0.00032315 0.00016523 49 0.00001222 -0.00003026 -0.00007978 50 0.00001371 0.00003867 -0.00001942 51 -0.00007958 0.00000123 0.00000746 52 -0.00013063 0.00008782 0.00010340 53 0.00007434 -0.00010382 -0.00001422 54 0.00000737 -0.00004246 -0.00001268 55 0.00007141 -0.00012082 -0.00004181 56 0.00000605 -0.00001579 0.00000231 57 -0.00048286 -0.00003177 -0.00038841 58 -0.00007332 0.00033763 0.00056072 59 -0.00003984 -0.00023928 0.00083274 60 0.00075288 0.00016254 0.00014757 61 0.00002801 -0.00003794 0.00006301 62 -0.00062273 -0.00076560 0.00060512 63 -0.00013581 0.00020595 -0.00002123 64 0.00012100 -0.00039205 -0.00056647 65 0.00006750 0.00003858 0.00007550 66 0.00091044 0.00078440 -0.00004161 67 -0.00012368 -0.00009498 0.00013838 68 0.02134963 0.05434294 0.06466827 69 0.01860415 -0.05457612 -0.07124719 70 0.04419637 0.00084846 -0.03489544 71 -0.00435630 0.00771921 0.00084208 72 -0.01391076 0.01306407 0.01474654 73 -0.00478595 -0.00600672 0.00330272 74 0.00782443 0.00233756 0.00695336 75 -0.00202988 -0.00117054 -0.00234514 76 0.00016132 0.00069022 0.00050134 77 0.00104230 0.00648397 -0.00599425 78 -0.00051145 0.00052877 0.00109228 79 -0.00157615 -0.00417982 0.00199572 80 0.00008262 0.00040505 -0.00025031 81 -0.00021231 -0.00013621 -0.00077805 82 0.00047077 0.00123757 -0.00069620 83 -0.00063517 0.00038287 -0.00014714 84 -0.00035237 0.00024585 -0.00003268 85 -0.00060076 0.00029075 -0.00015873 Parallel Gradient: (RMS: 0.000294) 1 0.00040216 0.00032965 -0.00002669 2 -0.00021992 0.00024171 -0.00040952 3 0.00030923 0.00018459 -0.00078724 4 0.00001836 0.00028811 0.00042997 5 0.00016403 0.00003861 -0.00063680 6 0.00023624 -0.00024197 0.00024317 7 0.00050693 0.00019365 0.00011431 8 -0.00025814 0.00012053 0.00024304 9 -0.00043527 -0.00059200 0.00072891 10 0.00072726 0.00000496 -0.00072830 11 0.00030159 0.00018751 -0.00009089 12 0.00015288 -0.00015906 0.00010037 13 -0.00014479 0.00010449 0.00063902 14 -0.00000869 -0.00009801 0.00051354 15 0.00025066 0.00014969 -0.00002252 16 -0.00017673 0.00016580 0.00016753 17 -0.00001274 -0.00001190 -0.00032939 18 0.00043004 -0.00017218 -0.00014633 19 0.00012487 0.00005127 -0.00001514 20 -0.00052483 0.00023071 0.00011356 21 -0.00021572 0.00015541 -0.00014972 22 0.00015587 0.00001729 -0.00015467 23 -0.00002526 -0.00011440 0.00011549 24 0.00013845 -0.00023519 -0.00010377 25 0.00011471 -0.00009753 -0.00020750 26 -0.00004881 -0.00007065 0.00003920 27 0.00023539 -0.00035559 -0.00042287 28 0.00040241 0.00012827 -0.00024964 29 -0.00015056 -0.00013312 0.00000953 30 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of First State: -2759.6109203900 Energy of Second State: -2759.6109132400 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001530 (0.000700) NO RMS Gradient El.: 0.000333 (0.000500) YES Max Change of X: 0.004634 (0.004000) NO RMS Change of X: 0.001074 (0.002500) YES Difference in E: 0.000007 (0.000050) YES Overall Effective Gradient: 1 0.00015730 0.00009778 -0.00038077 2 0.00054426 0.00062983 0.00012364 3 0.00043095 -0.00021788 0.00075112 4 -0.00008268 0.00047909 -0.00048631 5 0.00021258 0.00022694 0.00080877 6 0.00023773 -0.00039219 -0.00008154 7 -0.00152996 -0.00012693 0.00006130 8 0.00050004 0.00019986 0.00021759 9 0.00083711 0.00029860 -0.00121919 10 -0.00028954 -0.00042259 0.00013010 11 -0.00004443 0.00015118 -0.00048881 12 0.00018035 -0.00014120 0.00024224 13 0.00075918 0.00003176 0.00027243 14 -0.00001743 -0.00010546 0.00015594 15 0.00026571 0.00028806 -0.00006324 16 0.00006526 0.00013922 0.00001747 17 -0.00065641 -0.00000750 -0.00016364 18 0.00050258 -0.00014230 0.00009278 19 0.00013524 0.00017494 0.00007663 20 -0.00017282 0.00026147 0.00034516 21 0.00016113 -0.00016759 -0.00019296 22 0.00006315 0.00012441 0.00000088 23 0.00000654 -0.00010169 0.00018811 24 0.00013286 -0.00021272 -0.00016623 25 0.00005682 -0.00002267 -0.00020879 26 -0.00016484 0.00014710 -0.00038546 27 0.00032937 -0.00031105 -0.00035648 28 0.00010034 -0.00025916 -0.00008655 29 0.00012315 -0.00004061 -0.00014130 30 0.00014698 -0.00020337 -0.00004879 31 -0.00007415 0.00013366 -0.00021942 32 0.00016810 -0.00049191 -0.00040288 33 0.00023367 0.00004741 -0.00069931 34 -0.00023989 0.00034778 0.00047818 35 -0.00003478 0.00020997 0.00008644 36 -0.00014906 -0.00015926 0.00017473 37 0.00002461 -0.00007799 0.00029252 38 -0.00030003 0.00000020 -0.00010912 39 -0.00004792 -0.00001511 0.00015800 40 0.00016055 0.00032464 -0.00013203 41 0.00005798 0.00000116 0.00019126 42 -0.00040439 0.00019017 -0.00008700 43 -0.00004807 -0.00023214 0.00008951 44 0.00001498 0.00000272 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0.00043658 0.00048323 -0.00073346 72 0.00025808 0.00063895 -0.00035377 73 0.00087331 -0.00134163 0.00008786 74 0.00015568 -0.00062470 0.00039780 75 -0.00016535 0.00083223 0.00016134 76 0.00023071 -0.00024844 -0.00009251 77 -0.00037238 0.00066227 -0.00005731 78 -0.00066515 -0.00007462 -0.00006902 79 -0.00011479 -0.00083960 0.00082066 80 0.00055011 0.00000786 -0.00013434 81 -0.00059195 0.00006170 -0.00012540 82 -0.00001264 0.00023756 -0.00006032 83 -0.00008367 -0.00000024 0.00018663 84 -0.00026667 0.00017399 -0.00015154 85 -0.00033095 0.00004574 -0.00026371 Difference Gradient: (RMS * DE: 0.009420) 1 0.00257610 -0.00032441 0.00015082 2 -0.00002484 -0.00140917 -0.00274018 3 0.00490290 0.00023408 0.00685651 4 -0.00034269 -0.00039501 0.00015368 5 -0.00013099 -0.00016523 0.00027389 6 0.00006532 -0.00000417 0.00009660 7 -0.00132372 -0.00030893 -0.00003899 8 0.00006760 -0.00016253 -0.00017160 9 -0.00153623 -0.00105764 0.00143949 10 0.00057571 -0.00020854 0.00058488 11 -0.00112410 -0.00327915 0.00766159 12 0.00000794 0.00044950 -0.00040361 13 -0.00239987 -0.00243818 -0.00163983 14 -0.00021733 -0.00001026 -0.00026813 15 0.00014242 0.00065104 -0.00005501 16 -0.00228583 -0.00036452 -0.00018182 17 -0.00144463 0.00019102 -0.00274626 18 -0.01431541 -0.00090389 0.00802761 19 -0.00337800 0.00103913 -0.00153632 20 -0.04239638 -0.01369548 0.00498668 21 -0.00175866 0.00039499 0.00040026 22 0.00069731 -0.00068627 -0.00044683 23 -0.00011721 0.00012934 0.00000841 24 -0.00014545 0.00004801 0.00008951 25 0.00002562 0.00007110 0.00006400 26 -0.00013289 0.00040845 0.00136128 27 0.00001576 0.00003028 -0.00010409 28 -0.00008649 -0.00011151 -0.00034442 29 -0.00008690 -0.00023599 0.00039978 30 0.00006013 0.00001917 -0.00007509 31 0.00002863 0.00004356 -0.00005096 32 -0.00166464 0.00024964 -0.00161111 33 0.00014477 -0.00004149 0.00016773 34 0.00028773 -0.00020631 0.00045596 35 0.00004203 -0.00033488 -0.00006445 36 0.00002245 0.00002681 -0.00005880 37 0.00008073 0.00014400 -0.00013578 38 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-0.00056899 65 0.00006706 0.00003830 0.00007538 66 0.00090451 0.00077645 -0.00004044 67 -0.00012232 -0.00009450 0.00013782 68 0.02141551 0.05438510 0.06462063 69 0.01848374 -0.05456497 -0.07115346 70 0.04421731 0.00078199 -0.03493746 71 -0.00432453 0.00771147 0.00083748 72 -0.01394297 0.01306533 0.01473721 73 -0.00477775 -0.00600041 0.00330013 74 0.00784796 0.00233924 0.00695561 75 -0.00203555 -0.00117233 -0.00233715 76 0.00016460 0.00069008 0.00049766 77 0.00103247 0.00649882 -0.00600467 78 -0.00050948 0.00052974 0.00109550 79 -0.00158342 -0.00419007 0.00200035 80 0.00008420 0.00040709 -0.00024852 81 -0.00021203 -0.00013603 -0.00077945 82 0.00047359 0.00123990 -0.00069817 83 -0.00063684 0.00038318 -0.00014637 84 -0.00035224 0.00024502 -0.00003183 85 -0.00060147 0.00029017 -0.00015890 Parallel Gradient: (RMS: 0.000333) 1 0.00015988 0.00009745 -0.00038062 2 0.00054424 0.00062842 0.00012090 3 0.00043586 -0.00021765 0.00075798 4 -0.00008303 0.00047870 -0.00048615 5 0.00021245 0.00022677 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0.00004603 -0.00026387 Geometry at Step 21 6 -0.3955092 -0.0817388 -0.0009589 6 0.0425325 -0.9260612 -1.1792606 6 0.6695524 -0.1340608 1.0799379 6 -0.5096372 1.3432519 -0.5123815 6 -0.6488207 1.7741710 -1.8153615 1 -0.7371159 1.2524057 -2.7553185 6 -0.6871943 -1.7269218 -2.0249225 1 -1.7153090 -2.0489994 -2.0163109 6 0.6166938 -0.5220167 2.3989414 1 -0.1880344 -0.8782786 3.0217495 7 1.8878756 -0.3623461 2.8529866 7 -0.5729208 3.1195643 -1.7348871 7 0.1889824 -2.0726152 -3.0048536 7 -0.3614509 2.4397745 0.2885512 7 -0.3897253 3.5142759 -0.4544980 7 1.3880472 -1.5320897 -2.8108984 7 1.2963146 -0.8351275 -1.7017721 7 1.9607447 0.2202026 0.8314250 7 2.7039811 0.0755706 1.9038814 29 2.8081487 0.2566217 -0.9576682 8 -1.6015712 -0.6628386 0.4645522 6 -2.4652111 0.1937721 1.2241272 1 -2.9497239 0.9397254 0.5837471 1 -3.2231554 -0.4649363 1.6534189 1 -1.9302195 0.7094976 2.0290930 6 -0.1096280 -2.7547111 -4.2774114 1 0.8503872 -3.1044790 -4.6627031 1 -0.7363340 -3.6185623 -4.0478469 6 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Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001771 (0.000700) NO RMS Gradient El.: 0.000345 (0.000500) YES Max Change of X: 0.004946 (0.004000) NO RMS Change of X: 0.001158 (0.002500) YES Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 0.00000564 -0.00013777 -0.00000353 2 0.00039025 0.00077672 0.00081307 3 0.00021630 0.00038656 -0.00151104 4 0.00008575 -0.00031005 0.00019033 5 0.00000838 -0.00011116 0.00000979 6 0.00029521 -0.00008842 0.00039348 7 -0.00177118 -0.00026738 -0.00034732 8 0.00053603 0.00008118 0.00017736 9 -0.00101913 -0.00068562 0.00102865 10 0.00028187 -0.00011060 -0.00040157 11 0.00086114 0.00001475 -0.00012541 12 0.00025708 0.00068821 0.00015689 13 0.00060901 -0.00043245 -0.00061638 14 0.00002184 0.00045466 -0.00039305 15 0.00021457 0.00006280 0.00024893 16 0.00008279 0.00012655 0.00010878 17 -0.00010562 0.00041749 -0.00000289 18 0.00045248 0.00003149 0.00041413 19 0.00047925 0.00035556 -0.00009615 20 -0.00022972 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6 0.6684068 -0.1340660 1.0809012 6 -0.5101119 1.3430542 -0.5123536 6 -0.6503071 1.7746701 -1.8150251 1 -0.7401798 1.2536167 -2.7551720 6 -0.6871062 -1.7275819 -2.0256980 1 -1.7153393 -2.0505794 -2.0177161 6 0.6160048 -0.5217408 2.3991581 1 -0.1892230 -0.8784209 3.0223816 7 1.8865058 -0.3617875 2.8535297 7 -0.5728000 3.1194988 -1.7346322 7 0.1888315 -2.0724479 -3.0051613 7 -0.3597827 2.4392055 0.2886726 7 -0.3878986 3.5141166 -0.4543351 7 1.3879439 -1.5323575 -2.8105292 7 1.2961432 -0.8359834 -1.7012618 7 1.9592183 0.2214479 0.8317349 7 2.7024809 0.0767891 1.9045174 29 2.8083070 0.2557329 -0.9570937 8 -1.6021521 -0.6634523 0.4657280 6 -2.4658663 0.1935707 1.2241456 1 -2.9487671 0.9400860 0.5832066 1 -3.2251646 -0.4645922 1.6522402 1 -1.9318259 0.7086977 2.0302250 6 -0.1098113 -2.7551524 -4.2773194 1 0.8504357 -3.1044104 -4.6622416 1 -0.7366427 -3.6185896 -4.0477343 6 -0.3391745 4.0443623 -2.8542637 1 -1.1787121 3.9675705 -3.5489868 1 -0.3278998 5.0471551 -2.4213212 6 2.4518456 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3.3665335 3.3177997 -3.3138491 1 2.1382052 4.1785548 -1.7661983 6 3.3930491 2.7621209 -4.5988583 1 2.2286373 2.2378078 -6.3380182 1 4.2792182 3.3807299 -2.7320050 1 4.3304934 2.4017631 -5.0121703 7 4.2805138 1.3102643 -0.4093427 16 5.2670687 0.7139614 -1.5126482 8 4.1493014 -0.0380514 -2.3139386 8 6.1056354 1.6558111 -2.2606858 6 6.3030812 -0.5733269 -0.8523421 6 5.7230120 -1.7960005 -0.4901390 6 7.6357000 -0.2840802 -0.5556192 6 6.5018261 -2.7352976 0.1755762 1 4.6882399 -2.0105477 -0.7383210 6 8.3958088 -1.2373321 0.1229151 1 8.0711667 0.6663588 -0.8462773 6 7.8428677 -2.4665888 0.5075250 1 6.0641413 -3.6919354 0.4468127 1 9.4332586 -1.0191657 0.3613697 6 8.6485624 -3.4771954 1.2833981 1 8.5135366 -4.4886170 0.8830518 1 9.7160680 -3.2381704 1.2652074 1 8.3297074 -3.5005423 2.3343607 Energy of First State: -2759.6109435300 Energy of Second State: -2759.6109389000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001183 (0.000700) NO RMS Gradient El.: 0.000310 (0.000500) YES Max Change of X: 0.003767 (0.004000) YES RMS Change of X: 0.000871 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 -0.00003143 -0.00028609 -0.00018982 2 0.00001785 0.00053902 0.00075736 3 0.00017297 -0.00016217 0.00054888 4 0.00006226 -0.00002352 -0.00010490 5 0.00000761 0.00062091 0.00025639 6 0.00029305 0.00006619 0.00041112 7 -0.00047101 -0.00039458 -0.00118293 8 0.00007821 -0.00016831 0.00012976 9 0.00075427 0.00028372 -0.00081489 10 -0.00045917 -0.00041600 0.00022135 11 -0.00040648 -0.00045821 -0.00006113 12 0.00012808 -0.00013730 -0.00004238 13 0.00017781 -0.00001242 -0.00022175 14 0.00014468 0.00004263 -0.00003517 15 0.00015284 0.00051149 0.00004130 16 -0.00018362 0.00021638 0.00046014 17 0.00028773 0.00027435 -0.00037205 18 0.00003863 0.00049098 -0.00033180 19 0.00044418 0.00021272 0.00029073 20 0.00000932 -0.00012539 0.00040797 21 0.00037631 -0.00006327 0.00013882 22 0.00034821 -0.00032469 -0.00019019 23 0.00000316 0.00003256 0.00006633 24 0.00004724 -0.00022128 -0.00013637 25 0.00007308 0.00014709 0.00003136 26 -0.00033118 -0.00064365 0.00002351 27 0.00005993 0.00014443 -0.00011176 28 0.00006275 -0.00008534 -0.00009292 29 -0.00019073 0.00009316 -0.00019039 30 -0.00006724 -0.00023839 0.00009932 31 -0.00014421 0.00002851 -0.00009664 32 -0.00002436 0.00059007 -0.00008637 33 -0.00028555 -0.00024057 -0.00051003 34 0.00080836 0.00009245 -0.00022715 35 -0.00015543 -0.00008286 -0.00013268 36 0.00007386 0.00037194 0.00017206 37 -0.00054324 0.00018772 0.00003057 38 -0.00008388 -0.00002876 0.00008407 39 -0.00008442 0.00006968 0.00002873 40 -0.00004312 0.00011944 0.00008439 41 0.00016934 -0.00011239 0.00030305 42 0.00041411 -0.00033202 0.00004855 43 -0.00004741 -0.00004705 0.00003525 44 0.00004303 -0.00007872 0.00019719 45 -0.00018051 0.00013250 -0.00040516 46 -0.00033964 0.00005375 -0.00028273 47 -0.00047001 -0.00051251 0.00030878 48 0.00048607 0.00004545 -0.00042096 49 0.00034106 0.00047974 0.00003254 50 0.00020263 -0.00009904 -0.00024613 51 -0.00050327 0.00005121 0.00064261 52 -0.00021139 -0.00036172 0.00014677 53 -0.00018117 0.00047527 0.00005476 54 -0.00028467 -0.00048239 -0.00015830 55 -0.00021929 0.00007090 -0.00026554 56 0.00035571 -0.00032772 0.00023296 57 0.00037168 0.00018358 -0.00008808 58 0.00040384 -0.00003050 0.00007625 59 -0.00009428 0.00006064 0.00004030 60 -0.00063193 -0.00011888 -0.00042236 61 0.00024526 0.00004355 -0.00003898 62 -0.00025571 0.00017202 0.00078722 63 -0.00005238 -0.00007665 0.00006378 64 0.00072206 -0.00017190 -0.00039140 65 0.00017890 0.00004215 0.00031050 66 -0.00046356 -0.00029346 0.00004214 67 -0.00021428 0.00039278 0.00007530 68 0.00013139 -0.00027461 0.00035137 69 0.00003484 0.00025365 0.00003247 70 0.00004735 -0.00038746 0.00008226 71 0.00017824 0.00023444 -0.00059661 72 -0.00056051 -0.00036634 -0.00007186 73 -0.00050365 0.00009517 -0.00041754 74 -0.00112275 -0.00025503 0.00006978 75 0.00026624 -0.00004550 0.00040746 76 -0.00003304 -0.00018712 -0.00025610 77 -0.00016993 0.00058975 -0.00007456 78 0.00002774 0.00024566 -0.00006014 79 0.00078639 0.00050421 -0.00021775 80 0.00007328 0.00002452 -0.00022570 81 0.00025230 -0.00012242 0.00032849 82 -0.00026184 -0.00014703 0.00026289 83 0.00025663 -0.00018750 0.00022580 84 -0.00025408 0.00014277 -0.00022365 85 -0.00005013 -0.00029838 0.00055224 Difference Gradient: (RMS * DE: 0.009416) 1 0.00256988 -0.00032163 0.00015108 2 -0.00001982 -0.00140660 -0.00273990 3 0.00490159 0.00025908 0.00684650 4 -0.00034313 -0.00039347 0.00015450 5 -0.00012998 -0.00016283 0.00027398 6 0.00006446 -0.00000476 0.00009511 7 -0.00132250 -0.00030760 -0.00003726 8 0.00006696 -0.00016336 -0.00017096 9 -0.00152764 -0.00106537 0.00144104 10 0.00057540 -0.00020946 0.00058298 11 -0.00112248 -0.00328451 0.00763932 12 0.00000805 0.00045173 -0.00040411 13 -0.00239888 -0.00243159 -0.00163836 14 -0.00022117 -0.00000806 -0.00026787 15 0.00014322 0.00064784 -0.00005589 16 -0.00227919 -0.00036631 -0.00019592 17 -0.00145445 0.00021429 -0.00273515 18 -0.01431340 -0.00084982 0.00800182 19 -0.00337745 0.00105184 -0.00155096 20 -0.04235209 -0.01378977 0.00509745 21 -0.00175785 0.00039435 0.00039929 22 0.00069760 -0.00068660 -0.00044526 23 -0.00011635 0.00012920 0.00000792 24 -0.00014521 0.00004828 0.00008912 25 0.00002502 0.00007083 0.00006441 26 -0.00013330 0.00040760 0.00135907 27 0.00001614 0.00003031 -0.00010346 28 -0.00008589 -0.00011135 -0.00034414 29 -0.00008689 -0.00023595 0.00039913 30 0.00005975 0.00001918 -0.00007508 31 0.00002858 0.00004337 -0.00005071 32 -0.00166235 0.00024518 -0.00160835 33 0.00014473 -0.00004158 0.00016730 34 0.00028833 -0.00020583 0.00045415 35 0.00004172 -0.00033437 -0.00006344 36 0.00002307 0.00002686 -0.00005843 37 0.00008092 0.00014366 -0.00013563 38 -0.00007647 -0.00003937 0.00000202 39 -0.00005040 -0.00004843 0.00009731 40 -0.00003970 0.00002291 0.00001665 41 0.00000531 -0.00001394 0.00000928 42 -0.00000989 0.00004856 -0.00003718 43 0.00001206 0.00002582 -0.00001629 44 -0.00003478 0.00001567 -0.00001559 45 -0.00002066 0.00001344 -0.00002056 46 0.00001896 0.00030559 0.00048093 47 0.00035993 -0.00007457 -0.00007764 48 -0.00011778 -0.00032365 0.00016660 49 0.00001202 -0.00003009 -0.00008026 50 0.00001402 0.00003872 -0.00001953 51 -0.00007842 0.00000151 0.00000585 52 -0.00012939 0.00008748 0.00010263 53 0.00007449 -0.00010345 -0.00001461 54 0.00000735 -0.00004244 -0.00001282 55 0.00007149 -0.00012301 -0.00004118 56 0.00000628 -0.00001577 0.00000249 57 -0.00047916 -0.00003421 -0.00037976 58 -0.00006897 0.00033660 0.00055269 59 -0.00004936 -0.00024000 0.00082541 60 0.00074567 0.00016053 0.00014091 61 0.00002795 -0.00003655 0.00006268 62 -0.00057853 -0.00075306 0.00059974 63 -0.00013439 0.00020748 -0.00002139 64 0.00010966 -0.00038283 -0.00057542 65 0.00006601 0.00003722 0.00007506 66 0.00089174 0.00076194 -0.00004167 67 -0.00011976 -0.00009323 0.00013658 68 0.02129715 0.05454103 0.06447555 69 0.01856774 -0.05468754 -0.07099105 70 0.04418888 0.00070893 -0.03493001 71 -0.00431697 0.00770776 0.00080667 72 -0.01393813 0.01304502 0.01477831 73 -0.00478217 -0.00597608 0.00326903 74 0.00783920 0.00237310 0.00690673 75 -0.00202421 -0.00116494 -0.00232558 76 0.00016557 0.00069015 0.00049753 77 0.00101868 0.00645792 -0.00600248 78 -0.00050532 0.00053637 0.00110492 79 -0.00159429 -0.00416244 0.00199469 80 0.00008443 0.00040708 -0.00024956 81 -0.00021290 -0.00013237 -0.00078367 82 0.00047400 0.00123200 -0.00067974 83 -0.00063528 0.00038285 -0.00014785 84 -0.00035183 0.00024278 -0.00003123 85 -0.00059520 0.00028674 -0.00015850 Parallel Gradient: (RMS: 0.000310) 1 -0.00002976 -0.00028630 -0.00018972 2 0.00001784 0.00053811 0.00075558 3 0.00017614 -0.00016201 0.00055332 4 0.00006204 -0.00002377 -0.00010480 5 0.00000753 0.00062081 0.00025657 6 0.00029309 0.00006619 0.00041118 7 -0.00047187 -0.00039478 -0.00118295 8 0.00007825 -0.00016842 0.00012965 9 0.00075328 0.00028303 -0.00081395 10 -0.00045880 -0.00041613 0.00022173 11 -0.00040720 -0.00046034 -0.00005618 12 0.00012808 -0.00013701 -0.00004264 13 0.00017626 -0.00001399 -0.00022281 14 0.00014454 0.00004262 -0.00003534 15 0.00015294 0.00051191 0.00004126 16 -0.00018509 0.00021614 0.00046001 17 0.00028679 0.00027449 -0.00037382 18 0.00002935 0.00049043 -0.00032661 19 0.00044199 0.00021340 0.00028972 20 -0.00001813 -0.00013433 0.00041128 21 0.00037517 -0.00006302 0.00013907 22 0.00034866 -0.00032513 -0.00019048 23 0.00000308 0.00003265 0.00006634 24 0.00004715 -0.00022124 -0.00013632 25 0.00007310 0.00014714 0.00003140 26 -0.00033127 -0.00064338 0.00002439 27 0.00005994 0.00014445 -0.00011182 28 0.00006269 -0.00008541 -0.00009314 29 -0.00019079 0.00009301 -0.00019013 30 -0.00006720 -0.00023838 0.00009927 31 -0.00014419 0.00002854 -0.00009667 32 -0.00002544 0.00059023 -0.00008741 33 -0.00028546 -0.00024060 -0.00050992 34 0.00080855 0.00009232 -0.00022685 35 -0.00015540 -0.00008308 -0.00013272 36 0.00007388 0.00037195 0.00017202 37 -0.00054318 0.00018782 0.00003048 38 -0.00008393 -0.00002879 0.00008407 39 -0.00008445 0.00006965 0.00002879 40 -0.00004315 0.00011945 0.00008440 41 0.00016934 -0.00011240 0.00030306 42 0.00041411 -0.00033199 0.00004853 43 -0.00004741 -0.00004703 0.00003524 44 0.00004301 -0.00007871 0.00019718 45 -0.00018052 0.00013251 -0.00040518 46 -0.00033962 0.00005394 -0.00028242 47 -0.00046978 -0.00051256 0.00030873 48 0.00048600 0.00004524 -0.00042086 49 0.00034107 0.00047972 0.00003249 50 0.00020264 -0.00009902 -0.00024614 51 -0.00050332 0.00005121 0.00064261 52 -0.00021148 -0.00036166 0.00014683 53 -0.00018112 0.00047521 0.00005475 54 -0.00028466 -0.00048242 -0.00015831 55 -0.00021924 0.00007082 -0.00026556 56 0.00035571 -0.00032773 0.00023296 57 0.00037137 0.00018355 -0.00008832 58 0.00040380 -0.00003028 0.00007660 59 -0.00009432 0.00006048 0.00004083 60 -0.00063144 -0.00011878 -0.00042227 61 0.00024528 0.00004353 -0.00003894 62 -0.00025608 0.00017153 0.00078761 63 -0.00005247 -0.00007651 0.00006377 64 0.00072214 -0.00017215 -0.00039177 65 0.00017894 0.00004217 0.00031055 66 -0.00046298 -0.00029297 0.00004211 67 -0.00021435 0.00039272 0.00007539 68 0.00014519 -0.00023925 0.00039316 69 0.00004688 0.00021820 -0.00001355 70 0.00007600 -0.00038700 0.00005962 71 0.00017545 0.00023943 -0.00059608 72 -0.00056955 -0.00035788 -0.00006228 73 -0.00050675 0.00009130 -0.00041542 74 -0.00111767 -0.00025350 0.00007425 75 0.00026493 -0.00004625 0.00040595 76 -0.00003293 -0.00018668 -0.00025578 77 -0.00016927 0.00059394 -0.00007845 78 0.00002741 0.00024601 -0.00005943 79 0.00078535 0.00050151 -0.00021645 80 0.00007333 0.00002478 -0.00022587 81 0.00025217 -0.00012251 0.00032798 82 -0.00026153 -0.00014623 0.00026245 83 0.00025621 -0.00018725 0.00022570 84 -0.00025431 0.00014293 -0.00022367 85 -0.00005052 -0.00029819 0.00055214 Geometry at Step 23 6 -0.3968780 -0.0827196 -0.0004195 6 0.0416024 -0.9279243 -1.1790732 6 0.6673710 -0.1339627 1.0812706 6 -0.5104778 1.3429427 -0.5122674 6 -0.6514067 1.7745911 -1.8150942 1 -0.7425850 1.2545202 -2.7554293 6 -0.6870497 -1.7279683 -2.0255305 1 -1.7152577 -2.0515645 -2.0188029 6 0.6149578 -0.5217737 2.4000042 1 -0.1896645 -0.8782073 3.0228205 7 1.8858566 -0.3610678 2.8539661 7 -0.5728977 3.1194885 -1.7344326 7 0.1886597 -2.0722134 -3.0052977 7 -0.3586645 2.4386882 0.2888131 7 -0.3867525 3.5136189 -0.4543085 7 1.3879488 -1.5326931 -2.8105775 7 1.2958959 -0.8369360 -1.7006666 7 1.9580315 0.2219945 0.8321402 7 2.7009691 0.0774456 1.9047724 29 2.8084567 0.2550496 -0.9570452 8 -1.6029406 -0.6638112 0.4664607 6 -2.4666122 0.1936791 1.2242923 1 -2.9481079 0.9403318 0.5828080 1 -3.2266717 -0.4641679 1.6515078 1 -1.9330242 0.7080231 2.0309729 6 -0.1097865 -2.7549459 -4.2771785 1 0.8504372 -3.1043625 -4.6617564 1 -0.7369150 -3.6184732 -4.0475180 6 -0.3393269 4.0444380 -2.8540485 1 -1.1791785 3.9679806 -3.5483398 1 -0.3279113 5.0471671 -2.4207034 6 2.4518330 -0.7483422 4.1608243 1 3.2427845 -0.0258698 4.3708281 1 1.6577730 -0.6263636 4.8980998 6 -0.7947276 -1.7967617 -5.2301792 6 -0.1016851 -0.6771088 -5.7135317 6 -2.1278375 -1.9979714 -5.6015434 6 -0.7369608 0.2253281 -6.5671088 1 0.9316452 -0.5117363 -5.4183465 6 -2.7624402 -1.0957758 -6.4609587 1 -2.6680097 -2.8610294 -5.2198775 6 -2.0683019 0.0150542 -6.9450645 1 -0.1926866 1.0871997 -6.9436661 1 -3.7974453 -1.2612633 -6.7476165 1 -2.5604864 0.7152944 -7.6145318 6 2.9778508 -2.1677109 4.1227674 6 2.2851807 -3.1996907 4.7647978 6 4.1585304 -2.4579219 3.4240534 6 2.7697161 -4.5102028 4.7171470 1 1.3692872 -2.9781435 5.3080850 6 4.6394716 -3.7663930 3.3731051 1 4.6987223 -1.6599167 2.9210275 6 3.9471696 -4.7946855 4.0218664 1 2.2275452 -5.3060282 5.2208104 1 5.5561295 -3.9811265 2.8307966 1 4.3269856 -5.8122325 3.9877137 6 0.9752313 3.6746908 -3.5131893 6 1.0052368 3.1196357 -4.7964310 6 2.1640339 3.7712669 -2.7749427 6 2.2128600 2.6682101 -5.3409272 1 0.0832236 3.0246349 -5.3640120 6 3.3670054 3.3192731 -3.3160316 1 2.1393868 4.1802945 -1.7672982 6 3.3925296 2.7629285 -4.6002246 1 2.2272970 2.2371878 -6.3387199 1 4.2799735 3.3834382 -2.7346212 1 4.3302120 2.4026225 -5.0143690 7 4.2802497 1.3107036 -0.4101220 16 5.2672289 0.7131420 -1.5116629 8 4.1497687 -0.0392673 -2.3131306 8 6.1057918 1.6541180 -2.2596600 6 6.3031828 -0.5735311 -0.8505032 6 5.7220410 -1.7955207 -0.4871710 6 7.6363519 -0.2847925 -0.5554591 6 6.5010618 -2.7355637 0.1766545 1 4.6865939 -2.0095538 -0.7345541 6 8.3965226 -1.2385529 0.1223800 1 8.0718445 0.6650088 -0.8465927 6 7.8426032 -2.4678450 0.5076616 1 6.0628871 -3.6915157 0.4492172 1 9.4342102 -1.0207400 0.3603800 6 8.6498108 -3.4784503 1.2825997 1 8.5146801 -4.4897469 0.8820685 1 9.7173475 -3.2395563 1.2634567 1 8.3328559 -3.5024223 2.3342163 Energy of First State: -2759.6109534500 Energy of Second State: -2759.6109399100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001112 (0.000700) NO RMS Gradient El.: 0.000273 (0.000500) YES Max Change of X: 0.003542 (0.004000) YES RMS Change of X: 0.000772 (0.002500) YES Difference in E: 0.000014 (0.000050) YES Overall Effective Gradient: 1 0.00026547 -0.00007407 0.00009907 2 -0.00008631 -0.00045133 -0.00066893 3 0.00018035 0.00016698 -0.00023907 4 0.00008699 0.00054895 0.00022465 5 -0.00004813 0.00023721 -0.00035266 6 0.00028838 0.00034905 0.00056421 7 0.00044685 0.00026160 -0.00032091 8 -0.00007500 -0.00034161 -0.00004180 9 -0.00047866 -0.00045608 0.00063026 10 0.00028015 -0.00005248 -0.00040991 11 0.00034999 -0.00007909 -0.00033384 12 0.00008108 0.00021784 -0.00005439 13 -0.00010568 0.00020355 -0.00010504 14 0.00025778 -0.00013590 0.00031682 15 0.00007233 0.00020764 -0.00016578 16 0.00004020 0.00001963 -0.00003684 17 -0.00027112 0.00015664 0.00007357 18 0.00017082 0.00061627 0.00007425 19 -0.00053867 -0.00000731 0.00019864 20 0.00034126 -0.00025177 0.00012358 21 -0.00004146 -0.00012916 0.00042600 22 0.00032618 -0.00003692 -0.00011162 23 0.00017847 -0.00018290 0.00009822 24 0.00009308 -0.00025109 -0.00014189 25 -0.00001853 0.00000896 -0.00007561 26 -0.00014603 -0.00012644 -0.00002194 27 -0.00003476 0.00021775 -0.00006491 28 -0.00013101 -0.00032035 -0.00001080 29 -0.00027028 -0.00008502 -0.00038302 30 -0.00006194 -0.00020829 0.00018507 31 -0.00016895 0.00012400 -0.00000958 32 0.00004956 0.00009453 -0.00030428 33 -0.00008280 0.00003891 -0.00033616 34 0.00067082 0.00012563 -0.00009307 35 -0.00001296 -0.00007236 -0.00012419 36 -0.00019511 -0.00003437 0.00029302 37 -0.00021850 0.00003548 0.00018247 38 0.00028425 0.00007436 0.00018413 39 0.00002300 0.00014708 0.00003041 40 -0.00001306 0.00013069 0.00012549 41 0.00011763 -0.00005387 0.00026781 42 -0.00000955 -0.00025066 -0.00027518 43 -0.00001435 0.00012406 -0.00003607 44 -0.00018636 -0.00005801 0.00012413 45 -0.00001710 -0.00007223 -0.00016964 46 -0.00006937 -0.00047296 -0.00036552 47 0.00055322 0.00024277 -0.00037612 48 -0.00065689 -0.00017303 0.00042899 49 0.00004221 -0.00006424 0.00021644 50 -0.00036894 -0.00002741 0.00006864 51 -0.00014525 0.00003029 0.00028753 52 0.00013789 0.00009844 -0.00017879 53 -0.00012166 0.00012735 0.00013106 54 -0.00016528 -0.00035365 -0.00019512 55 -0.00022451 0.00005746 -0.00019461 56 0.00020473 0.00002419 0.00022806 57 0.00032718 0.00033007 -0.00014562 58 0.00001629 0.00015856 0.00011849 59 -0.00054697 0.00001573 0.00023546 60 0.00056249 -0.00030021 0.00017374 61 0.00027848 0.00000728 -0.00001338 62 0.00038508 -0.00028673 -0.00035062 63 -0.00001801 0.00004431 0.00028357 64 -0.00060265 0.00038134 0.00024339 65 0.00009191 -0.00001921 -0.00012013 66 -0.00044615 -0.00020741 0.00013894 67 0.00029487 0.00015661 -0.00017991 68 0.00051240 -0.00023727 -0.00009489 69 0.00039816 0.00071783 -0.00008580 70 0.00000861 -0.00030262 0.00005827 71 -0.00054755 -0.00059356 0.00010111 72 -0.00021899 -0.00024054 -0.00007732 73 -0.00035135 -0.00011891 0.00013016 74 -0.00081429 0.00047895 -0.00015511 75 -0.00015697 0.00024317 -0.00031421 76 -0.00049358 -0.00033254 -0.00038510 77 0.00036420 0.00111163 -0.00030123 78 -0.00017241 -0.00022338 0.00011060 79 -0.00006282 -0.00023792 -0.00005600 80 0.00009723 0.00014861 -0.00015362 81 0.00032333 -0.00001701 0.00036964 82 0.00002730 -0.00010747 0.00025488 83 0.00030006 -0.00011355 0.00021291 84 -0.00019027 0.00001276 -0.00007607 85 0.00006995 -0.00033320 0.00069260 Difference Gradient: (RMS * DE: 0.009415) 1 0.00256634 -0.00032120 0.00015040 2 -0.00001888 -0.00140670 -0.00274029 3 0.00489958 0.00026425 0.00684209 4 -0.00034360 -0.00039392 0.00015466 5 -0.00012973 -0.00016146 0.00027363 6 0.00006411 -0.00000467 0.00009426 7 -0.00132120 -0.00030694 -0.00003628 8 0.00006662 -0.00016335 -0.00017091 9 -0.00152873 -0.00106760 0.00144136 10 0.00057608 -0.00020935 0.00058175 11 -0.00112752 -0.00328422 0.00763237 12 0.00000790 0.00045182 -0.00040479 13 -0.00239540 -0.00242659 -0.00164067 14 -0.00022240 -0.00000652 -0.00026800 15 0.00014345 0.00064632 -0.00005563 16 -0.00227765 -0.00036579 -0.00019151 17 -0.00146267 0.00022308 -0.00272206 18 -0.01430043 -0.00082966 0.00796059 19 -0.00335222 0.00105409 -0.00153692 20 -0.04233881 -0.01384127 0.00515132 21 -0.00175572 0.00039454 0.00039787 22 0.00069705 -0.00068668 -0.00044455 23 -0.00011592 0.00012905 0.00000776 24 -0.00014519 0.00004841 0.00008903 25 0.00002498 0.00007059 0.00006442 26 -0.00013385 0.00040714 0.00135715 27 0.00001616 0.00003021 -0.00010338 28 -0.00008598 -0.00011154 -0.00034375 29 -0.00008676 -0.00023609 0.00039899 30 0.00005958 0.00001917 -0.00007508 31 0.00002860 0.00004332 -0.00005061 32 -0.00166121 0.00024616 -0.00161005 33 0.00014534 -0.00004153 0.00016770 34 0.00028808 -0.00020545 0.00045352 35 0.00004154 -0.00033413 -0.00006351 36 0.00002334 0.00002678 -0.00005820 37 0.00008113 0.00014345 -0.00013559 38 -0.00007646 -0.00003941 0.00000194 39 -0.00005039 -0.00004840 0.00009726 40 -0.00003962 0.00002294 0.00001667 41 0.00000532 -0.00001397 0.00000930 42 -0.00000990 0.00004856 -0.00003728 43 0.00001203 0.00002572 -0.00001628 44 -0.00003478 0.00001568 -0.00001557 45 -0.00002065 0.00001344 -0.00002049 46 0.00001951 0.00030555 0.00048063 47 0.00036013 -0.00007443 -0.00007792 48 -0.00011851 -0.00032413 0.00016724 49 0.00001205 -0.00003008 -0.00008029 50 0.00001409 0.00003864 -0.00001956 51 -0.00007819 0.00000180 0.00000511 52 -0.00012903 0.00008764 0.00010210 53 0.00007441 -0.00010335 -0.00001444 54 0.00000735 -0.00004236 -0.00001288 55 0.00007125 -0.00012332 -0.00004074 56 0.00000627 -0.00001572 0.00000245 57 -0.00047889 -0.00003550 -0.00037832 58 -0.00006870 0.00033680 0.00055161 59 -0.00005047 -0.00024014 0.00082379 60 0.00074507 0.00015982 0.00013934 61 0.00002788 -0.00003612 0.00006254 62 -0.00056689 -0.00074990 0.00059744 63 -0.00013366 0.00020747 -0.00002140 64 0.00010645 -0.00038083 -0.00057804 65 0.00006547 0.00003686 0.00007492 66 0.00088638 0.00075666 -0.00004228 67 -0.00011915 -0.00009255 0.00013609 68 0.02118775 0.05464991 0.06441223 69 0.01864652 -0.05477198 -0.07089067 70 0.04418696 0.00069562 -0.03493106 71 -0.00432559 0.00769604 0.00078033 72 -0.01393076 0.01304007 0.01476542 73 -0.00478467 -0.00597512 0.00326373 74 0.00783940 0.00238145 0.00689745 75 -0.00202678 -0.00116074 -0.00232096 76 0.00016789 0.00068981 0.00049735 77 0.00101301 0.00645945 -0.00600642 78 -0.00050289 0.00053903 0.00110727 79 -0.00159814 -0.00416381 0.00199825 80 0.00008488 0.00040704 -0.00025091 81 -0.00021276 -0.00013257 -0.00078717 82 0.00047387 0.00123250 -0.00067757 83 -0.00063627 0.00038316 -0.00014803 84 -0.00035171 0.00024307 -0.00003099 85 -0.00059510 0.00028596 -0.00015827 Parallel Gradient: (RMS: 0.000272) 1 0.00027033 -0.00007468 0.00009936 2 -0.00008635 -0.00045400 -0.00067412 3 0.00018964 0.00016748 -0.00022610 4 0.00008634 0.00054820 0.00022495 5 -0.00004838 0.00023690 -0.00035214 6 0.00028851 0.00034904 0.00056439 7 0.00044435 0.00026102 -0.00032098 8 -0.00007488 -0.00034192 -0.00004213 9 -0.00048156 -0.00045811 0.00063299 10 0.00028125 -0.00005288 -0.00040880 11 0.00034785 -0.00008531 -0.00031937 12 0.00008110 0.00021870 -0.00005516 13 -0.00011022 0.00019895 -0.00010815 14 0.00025736 -0.00013591 0.00031631 15 0.00007260 0.00020886 -0.00016588 16 0.00003588 0.00001893 -0.00003720 17 -0.00027389 0.00015706 0.00006841 18 0.00014371 0.00061470 0.00008934 19 -0.00054502 -0.00000531 0.00019573 20 0.00026100 -0.00027801 0.00013334 21 -0.00004479 -0.00012842 0.00042676 22 0.00032750 -0.00003822 -0.00011247 23 0.00017825 -0.00018266 0.00009823 24 0.00009281 -0.00025099 -0.00014172 25 -0.00001848 0.00000909 -0.00007549 26 -0.00014628 -0.00012567 -0.00001937 27 -0.00003473 0.00021781 -0.00006511 28 -0.00013117 -0.00032056 -0.00001145 29 -0.00027044 -0.00008547 -0.00038226 30 -0.00006183 -0.00020825 0.00018493 31 -0.00016890 0.00012408 -0.00000968 32 0.00004641 0.00009499 -0.00030734 33 -0.00008253 0.00003883 -0.00033584 34 0.00067136 0.00012524 -0.00009221 35 -0.00001289 -0.00007299 -0.00012431 36 -0.00019506 -0.00003432 0.00029291 37 -0.00021835 0.00003575 0.00018221 38 0.00028410 0.00007429 0.00018413 39 0.00002290 0.00014699 0.00003060 40 -0.00001313 0.00013074 0.00012552 41 0.00011764 -0.00005390 0.00026783 42 -0.00000957 -0.00025056 -0.00027525 43 -0.00001433 0.00012411 -0.00003610 44 -0.00018643 -0.00005798 0.00012410 45 -0.00001714 -0.00007221 -0.00016968 46 -0.00006933 -0.00047238 -0.00036461 47 0.00055390 0.00024263 -0.00037627 48 -0.00065711 -0.00017365 0.00042931 49 0.00004223 -0.00006430 0.00021629 50 -0.00036892 -0.00002734 0.00006860 51 -0.00014540 0.00003030 0.00028754 52 0.00013765 0.00009861 -0.00017860 53 -0.00012152 0.00012715 0.00013104 54 -0.00016526 -0.00035373 -0.00019514 55 -0.00022437 0.00005723 -0.00019469 56 0.00020474 0.00002416 0.00022807 57 0.00032628 0.00033000 -0.00014634 58 0.00001616 0.00015920 0.00011953 59 -0.00054707 0.00001528 0.00023702 60 0.00056391 -0.00029991 0.00017400 61 0.00027853 0.00000721 -0.00001327 62 0.00038400 -0.00028815 -0.00034949 63 -0.00001827 0.00004470 0.00028353 64 -0.00060245 0.00038062 0.00024229 65 0.00009203 -0.00001914 -0.00011999 66 -0.00044447 -0.00020597 0.00013886 67 0.00029465 0.00015644 -0.00017965 68 0.00055256 -0.00013367 0.00002721 69 0.00043351 0.00061401 -0.00022018 70 0.00009237 -0.00030130 -0.00000794 71 -0.00055575 -0.00057897 0.00010259 72 -0.00024540 -0.00021582 -0.00004933 73 -0.00036042 -0.00013023 0.00013635 74 -0.00079943 0.00048346 -0.00014204 75 -0.00016081 0.00024097 -0.00031861 76 -0.00049326 -0.00033124 -0.00038416 77 0.00036612 0.00112387 -0.00031261 78 -0.00017337 -0.00022236 0.00011270 79 -0.00006585 -0.00024581 -0.00005221 80 0.00009739 0.00014939 -0.00015409 81 0.00032292 -0.00001726 0.00036814 82 0.00002820 -0.00010513 0.00025360 83 0.00029886 -0.00011282 0.00021263 84 -0.00019094 0.00001322 -0.00007613 85 0.00006882 -0.00033266 0.00069230 Geometry at Step 24 6 -0.3975070 -0.0829194 -0.0002792 6 0.0412237 -0.9283953 -1.1786515 6 0.6663418 -0.1340215 1.0817676 6 -0.5108564 1.3424036 -0.5123023 6 -0.6523182 1.7743202 -1.8149893 1 -0.7448170 1.2550314 -2.7560568 6 -0.6870517 -1.7283583 -2.0251240 1 -1.7152751 -2.0522039 -2.0196600 6 0.6144773 -0.5214533 2.4002136 1 -0.1901646 -0.8780210 3.0235424 7 1.8850290 -0.3603957 2.8546314 7 -0.5730471 3.1193401 -1.7341960 7 0.1884384 -2.0721748 -3.0053144 7 -0.3578860 2.4383677 0.2886867 7 -0.3857976 3.5130238 -0.4541379 7 1.3879147 -1.5329927 -2.8105864 7 1.2959377 -0.8378205 -1.7001588 7 1.9569016 0.2219825 0.8324063 7 2.7001191 0.0780228 1.9048864 29 2.8083047 0.2546163 -0.9570974 8 -1.6035686 -0.6639892 0.4667160 6 -2.4675033 0.1937775 1.2244879 1 -2.9477008 0.9406902 0.5824105 1 -3.2280083 -0.4636348 1.6509588 1 -1.9340077 0.7074300 2.0316351 6 -0.1095701 -2.7546479 -4.2770295 1 0.8504471 -3.1044883 -4.6613237 1 -0.7370193 -3.6181126 -4.0473133 6 -0.3392944 4.0445827 -2.8535535 1 -1.1795227 3.9684929 -3.5479304 1 -0.3278282 5.0470924 -2.4201833 6 2.4517549 -0.7481017 4.1612443 1 3.2423332 -0.0249665 4.3718308 1 1.6570468 -0.6268938 4.8984553 6 -0.7942676 -1.7968869 -5.2302244 6 -0.1011441 -0.6773199 -5.7137510 6 -2.1271231 -1.9981930 -5.6019821 6 -0.7364858 0.2253113 -6.5670839 1 0.9320554 -0.5118735 -5.4180803 6 -2.7619535 -1.0959795 -6.4612386 1 -2.6678303 -2.8610035 -5.2203400 6 -2.0677614 0.0151641 -6.9448907 1 -0.1921902 1.0875571 -6.9431910 1 -3.7970603 -1.2609767 -6.7479199 1 -2.5598358 0.7154737 -7.6140285 6 2.9783081 -2.1668676 4.1228506 6 2.2855611 -3.1990998 4.7647816 6 4.1590270 -2.4570881 3.4236545 6 2.7699966 -4.5097006 4.7165828 1 1.3698735 -2.9774231 5.3080799 6 4.6397781 -3.7656766 3.3721876 1 4.6989022 -1.6588614 2.9208423 6 3.9473787 -4.7939972 4.0210923 1 2.2282027 -5.3051437 5.2209107 1 5.5566562 -3.9803159 2.8304594 1 4.3268098 -5.8115128 3.9863998 6 0.9748747 3.6745942 -3.5133170 6 1.0045422 3.1190668 -4.7963394 6 2.1645135 3.7720517 -2.7759404 6 2.2121438 2.6678267 -5.3414166 1 0.0822808 3.0231564 -5.3634736 6 3.3672657 3.3206881 -3.3176565 1 2.1404348 4.1817176 -1.7684691 6 3.3924363 2.7633501 -4.6015247 1 2.2260908 2.2367162 -6.3391802 1 4.2809188 3.3859194 -2.7369738 1 4.3297909 2.4032281 -5.0161080 7 4.2796361 1.3112597 -0.4107192 16 5.2672407 0.7119948 -1.5108529 8 4.1501795 -0.0401095 -2.3124836 8 6.1062945 1.6530862 -2.2587907 6 6.3034250 -0.5735668 -0.8488941 6 5.7215052 -1.7948638 -0.4848446 6 7.6374377 -0.2857262 -0.5552410 6 6.5005401 -2.7361119 0.1779210 1 4.6856404 -2.0084900 -0.7310118 6 8.3968707 -1.2405732 0.1222565 1 8.0724161 0.6640306 -0.8469718 6 7.8424128 -2.4686084 0.5078221 1 6.0618044 -3.6912350 0.4513833 1 9.4347071 -1.0220203 0.3592093 6 8.6508616 -3.4794840 1.2817466 1 8.5154295 -4.4906867 0.8811118 1 9.7185847 -3.2407254 1.2619827 1 8.3354426 -3.5037881 2.3335281 Energy of First State: -2759.6109622600 Energy of Second State: -2759.6109754500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001086 (0.000700) NO RMS Gradient El.: 0.000278 (0.000500) YES Max Change of X: 0.005117 (0.004000) NO RMS Change of X: 0.001083 (0.002500) YES Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 0.00031318 0.00019449 -0.00016395 2 -0.00070197 -0.00044498 -0.00061033 3 -0.00011458 -0.00000469 0.00039415 4 0.00007379 0.00008507 0.00028535 5 0.00001586 0.00017790 0.00014525 6 0.00020617 0.00024610 0.00004231 7 0.00088423 0.00051399 0.00026241 8 -0.00015063 -0.00044862 -0.00020931 9 0.00040010 0.00002728 -0.00061183 10 -0.00002230 -0.00021025 -0.00008481 11 -0.00034056 -0.00020416 0.00024727 12 0.00003732 0.00038430 -0.00003251 13 -0.00050248 0.00007721 -0.00033432 14 0.00028445 0.00050564 0.00007173 15 0.00007689 -0.00026657 0.00003677 16 0.00030906 -0.00008509 -0.00053517 17 -0.00002065 -0.00000790 0.00017324 18 -0.00033300 0.00047659 0.00023179 19 -0.00030897 0.00012528 -0.00005196 20 0.00048216 -0.00035363 -0.00013517 21 0.00017750 -0.00016188 0.00033310 22 -0.00016726 -0.00005909 0.00027000 23 0.00028134 -0.00024991 -0.00000482 24 0.00029420 -0.00005924 -0.00020573 25 -0.00001199 -0.00005422 -0.00007268 26 0.00027599 0.00038113 -0.00008181 27 -0.00021010 0.00023873 -0.00001467 28 -0.00023528 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55 -0.00028873 0.00010121 -0.00005875 56 0.00009705 0.00019380 0.00019765 57 -0.00016959 0.00026332 -0.00032234 58 -0.00003085 0.00027506 0.00021006 59 -0.00003756 -0.00012160 0.00024037 60 0.00048541 -0.00038509 -0.00001654 61 0.00022689 -0.00003151 -0.00005298 62 -0.00010436 -0.00010655 -0.00036271 63 -0.00000758 0.00007546 0.00036457 64 -0.00002402 0.00021124 0.00024404 65 0.00009492 0.00002195 -0.00014084 66 -0.00017733 -0.00014520 0.00024341 67 0.00009139 0.00020015 -0.00011440 68 0.00052562 0.00014151 -0.00009790 69 -0.00013425 -0.00083163 0.00010262 70 0.00018718 0.00004126 0.00016349 71 -0.00022549 -0.00015619 -0.00012351 72 -0.00049134 -0.00005144 -0.00012969 73 -0.00065116 0.00063820 -0.00011825 74 0.00017533 0.00086769 -0.00013471 75 -0.00007427 -0.00069370 -0.00020542 76 -0.00054661 -0.00041594 -0.00034960 77 -0.00003764 -0.00073165 0.00030222 78 -0.00042206 -0.00020414 0.00007979 79 -0.00026855 0.00108588 -0.00049292 80 0.00017429 0.00045799 -0.00017706 81 0.00034398 0.00033384 0.00026286 82 -0.00000410 -0.00012762 0.00048992 83 0.00030909 -0.00009503 0.00021931 84 0.00003670 -0.00003149 0.00007286 85 0.00025888 -0.00031351 0.00039221 Difference Gradient: (RMS * DE: 0.009416) 1 0.00256461 -0.00032186 0.00015226 2 -0.00001934 -0.00140445 -0.00273440 3 0.00489737 0.00026489 0.00684137 4 -0.00034312 -0.00039283 0.00015286 5 -0.00012946 -0.00016150 0.00027358 6 0.00006351 -0.00000454 0.00009336 7 -0.00131823 -0.00030521 -0.00003475 8 0.00006627 -0.00016309 -0.00017086 9 -0.00152705 -0.00106499 0.00143621 10 0.00057536 -0.00020940 0.00058221 11 -0.00111985 -0.00327863 0.00763259 12 0.00000783 0.00045266 -0.00040497 13 -0.00238904 -0.00242016 -0.00164117 14 -0.00022313 -0.00000605 -0.00026791 15 0.00014372 0.00064456 -0.00005542 16 -0.00227693 -0.00036764 -0.00018851 17 -0.00145160 0.00022951 -0.00271605 18 -0.01429775 -0.00082901 0.00793597 19 -0.00334584 0.00105330 -0.00154310 20 -0.04233887 -0.01386274 0.00519320 21 -0.00175334 0.00039376 0.00039626 22 0.00069578 -0.00068564 -0.00044345 23 -0.00011543 0.00012876 0.00000769 24 -0.00014481 0.00004860 0.00008874 25 0.00002502 0.00007018 0.00006433 26 -0.00013452 0.00040589 0.00135407 27 0.00001606 0.00003022 -0.00010328 28 -0.00008602 -0.00011160 -0.00034305 29 -0.00008702 -0.00023597 0.00039878 30 0.00005946 0.00001919 -0.00007497 31 0.00002867 0.00004325 -0.00005064 32 -0.00166246 0.00024766 -0.00160915 33 0.00014551 -0.00004168 0.00016805 34 0.00028775 -0.00020532 0.00045352 35 0.00004157 -0.00033361 -0.00006364 36 0.00002328 0.00002678 -0.00005787 37 0.00008118 0.00014317 -0.00013536 38 -0.00007638 -0.00003941 0.00000186 39 -0.00005022 -0.00004841 0.00009703 40 -0.00003952 0.00002296 0.00001660 41 0.00000533 -0.00001400 0.00000932 42 -0.00000993 0.00004857 -0.00003718 43 0.00001199 0.00002569 -0.00001630 44 -0.00003469 0.00001570 -0.00001551 45 -0.00002059 0.00001338 -0.00002048 46 0.00002019 0.00030409 0.00047927 47 0.00035964 -0.00007404 -0.00007768 48 -0.00011905 -0.00032359 0.00016741 49 0.00001225 -0.00002995 -0.00008041 50 0.00001416 0.00003862 -0.00001970 51 -0.00007781 0.00000169 0.00000436 52 -0.00012868 0.00008737 0.00010174 53 0.00007442 -0.00010314 -0.00001421 54 0.00000729 -0.00004227 -0.00001288 55 0.00007101 -0.00012337 -0.00004016 56 0.00000625 -0.00001566 0.00000234 57 -0.00047865 -0.00003648 -0.00037690 58 -0.00006782 0.00033655 0.00055015 59 -0.00005237 -0.00024057 0.00082387 60 0.00074326 0.00015930 0.00013781 61 0.00002794 -0.00003583 0.00006249 62 -0.00055727 -0.00074983 0.00059608 63 -0.00013313 0.00020778 -0.00002148 64 0.00010402 -0.00037921 -0.00058015 65 0.00006516 0.00003663 0.00007484 66 0.00088276 0.00075228 -0.00004260 67 -0.00011826 -0.00009204 0.00013551 68 0.02099895 0.05478684 0.06434490 69 0.01879820 -0.05491422 -0.07082820 70 0.04418912 0.00072486 -0.03487949 71 -0.00434717 0.00768231 0.00076104 72 -0.01390626 0.01301419 0.01475614 73 -0.00478551 -0.00594621 0.00324023 74 0.00781566 0.00238872 0.00686706 75 -0.00200537 -0.00115540 -0.00230475 76 0.00017091 0.00068578 0.00049539 77 0.00101226 0.00642990 -0.00599376 78 -0.00050038 0.00054123 0.00110541 79 -0.00160604 -0.00414666 0.00198670 80 0.00008397 0.00040482 -0.00025079 81 -0.00021372 -0.00013125 -0.00078680 82 0.00047185 0.00122693 -0.00066915 83 -0.00063421 0.00038277 -0.00014759 84 -0.00035072 0.00024204 -0.00003086 85 -0.00059200 0.00028410 -0.00015703 Parallel Gradient: (RMS: 0.000278) 1 0.00030844 0.00019509 -0.00016423 2 -0.00070194 -0.00044238 -0.00060529 3 -0.00012363 -0.00000518 0.00038152 4 0.00007443 0.00008579 0.00028506 5 0.00001610 0.00017820 0.00014474 6 0.00020605 0.00024610 0.00004213 7 0.00088666 0.00051455 0.00026248 8 -0.00015075 -0.00044832 -0.00020900 9 0.00040292 0.00002925 -0.00061448 10 -0.00002336 -0.00020986 -0.00008589 11 -0.00033850 -0.00019810 0.00023318 12 0.00003731 0.00038346 -0.00003176 13 -0.00049807 0.00008168 -0.00033129 14 0.00028486 0.00050565 0.00007222 15 0.00007662 -0.00026776 0.00003687 16 0.00031326 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43 0.00008732 0.00028323 -0.00006946 44 -0.00024368 0.00002126 0.00008713 45 0.00012372 -0.00025161 -0.00001258 46 -0.00021300 0.00017182 -0.00020526 47 0.00014917 0.00014902 -0.00007650 48 -0.00025918 -0.00013698 0.00017401 49 -0.00007773 -0.00042916 0.00017271 50 -0.00022615 -0.00001517 -0.00004885 51 0.00011265 -0.00006433 -0.00005703 52 0.00003623 0.00004767 -0.00011467 53 -0.00006318 -0.00006902 0.00027701 54 -0.00007139 -0.00013371 -0.00018842 55 -0.00028886 0.00010144 -0.00005868 56 0.00009704 0.00019383 0.00019764 57 -0.00016870 0.00026339 -0.00032164 58 -0.00003073 0.00027444 0.00020905 59 -0.00003746 -0.00012115 0.00023885 60 0.00048403 -0.00038538 -0.00001679 61 0.00022684 -0.00003145 -0.00005309 62 -0.00010333 -0.00010517 -0.00036381 63 -0.00000733 0.00007507 0.00036460 64 -0.00002421 0.00021194 0.00024511 65 0.00009479 0.00002188 -0.00014098 66 -0.00017896 -0.00014659 0.00024349 67 0.00009161 0.00020032 -0.00011465 68 0.00048685 0.00004034 -0.00021671 69 -0.00016896 -0.00073022 0.00023341 70 0.00010558 0.00003992 0.00022790 71 -0.00021746 -0.00017038 -0.00012491 72 -0.00046566 -0.00007547 -0.00015694 73 -0.00064233 0.00064918 -0.00012423 74 0.00016090 0.00086328 -0.00014739 75 -0.00007057 -0.00069157 -0.00020116 76 -0.00054692 -0.00041721 -0.00035052 77 -0.00003951 -0.00074352 0.00031329 78 -0.00042113 -0.00020514 0.00007775 79 -0.00026559 0.00109354 -0.00049659 80 0.00017413 0.00045724 -0.00017660 81 0.00034438 0.00033408 0.00026432 82 -0.00000497 -0.00012989 0.00049116 83 0.00031026 -0.00009573 0.00021958 84 0.00003735 -0.00003193 0.00007292 85 0.00025998 -0.00031404 0.00039250 Geometry at Step 25 6 -0.3986242 -0.0832968 0.0001388 6 0.0409759 -0.9290080 -1.1779919 6 0.6651036 -0.1340608 1.0820296 6 -0.5114866 1.3416338 -0.5125430 6 -0.6536213 1.7738013 -1.8150136 1 -0.7480204 1.2555438 -2.7568261 6 -0.6871609 -1.7289932 -2.0247340 1 -1.7154667 -2.0528935 -2.0207099 6 0.6133893 -0.5210423 2.4010564 1 -0.1908085 -0.8775556 3.0245126 7 1.8841721 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-6.4617255 1 -2.6675248 -2.8609496 -5.2211355 6 -2.0671647 0.0152732 -6.9444455 1 -0.1915816 1.0878276 -6.9424497 1 -3.7963849 -1.2606052 -6.7483783 1 -2.5590281 0.7159103 -7.6134057 6 2.9791325 -2.1659670 4.1230874 6 2.2860982 -3.1983429 4.7647553 6 4.1598126 -2.4558344 3.4230833 6 2.7704349 -4.5086860 4.7157340 1 1.3708251 -2.9764003 5.3081472 6 4.6401572 -3.7646723 3.3710108 1 4.6992154 -1.6574806 2.9206587 6 3.9477040 -4.7929451 4.0198154 1 2.2291335 -5.3038645 5.2211057 1 5.5575208 -3.9793039 2.8299686 1 4.3265613 -5.8107162 3.9844884 6 0.9746612 3.6742548 -3.5133419 6 1.0034657 3.1181439 -4.7962981 6 2.1649275 3.7733364 -2.7773813 6 2.2110289 2.6675631 -5.3420572 1 0.0808311 3.0211823 -5.3627218 6 3.3680034 3.3225745 -3.3197527 1 2.1418972 4.1835989 -1.7704504 6 3.3919971 2.7639225 -4.6034162 1 2.2243417 2.2359701 -6.3396564 1 4.2822674 3.3893614 -2.7403581 1 4.3292817 2.4039518 -5.0184641 7 4.2784817 1.3118690 -0.4113990 16 5.2674574 0.7112585 -1.5098970 8 4.1505370 -0.0413677 -2.3116470 8 6.1069840 1.6517860 -2.2575879 6 6.3040550 -0.5736870 -0.8465729 6 5.7213933 -1.7944552 -0.4814986 6 7.6387666 -0.2876066 -0.5547887 6 6.4997832 -2.7363014 0.1798648 1 4.6847392 -2.0066975 -0.7258951 6 8.3973437 -1.2426146 0.1218456 1 8.0735606 0.6628615 -0.8475830 6 7.8424517 -2.4705478 0.5084927 1 6.0601399 -3.6913094 0.4544272 1 9.4352061 -1.0240989 0.3574075 6 8.6522721 -3.4808398 1.2801759 1 8.5162760 -4.4919726 0.8797071 1 9.7201974 -3.2422157 1.2598119 1 8.3387784 -3.5054851 2.3323572 Energy of First State: -2759.6109724900 Energy of Second State: -2759.6109851800 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001176 (0.000700) NO RMS Gradient El.: 0.000288 (0.000500) YES Max Change of X: 0.005340 (0.004000) NO RMS Change of X: 0.001114 (0.002500) YES Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 -0.00014143 0.00039926 0.00020544 2 -0.00053306 -0.00014657 -0.00040639 3 -0.00047509 0.00023586 -0.00064237 4 0.00010756 -0.00026760 0.00007708 5 0.00009363 -0.00008288 0.00055803 6 0.00010185 0.00018711 -0.00041823 7 0.00105296 0.00037106 0.00033049 8 -0.00024814 -0.00053838 -0.00038024 9 -0.00034675 -0.00038878 0.00010904 10 0.00026527 -0.00010564 -0.00030440 11 -0.00021474 0.00004054 0.00009449 12 -0.00001755 0.00010861 0.00017896 13 -0.00039157 0.00033027 -0.00006215 14 0.00023389 0.00051824 -0.00011352 15 0.00018869 0.00023110 0.00022206 16 -0.00000304 -0.00000398 -0.00047134 17 0.00026559 -0.00046506 -0.00016005 18 -0.00050521 0.00023542 0.00025290 19 0.00013956 0.00031352 -0.00006602 20 0.00046513 -0.00027470 -0.00014085 21 0.00050498 -0.00007299 0.00012737 22 -0.00013605 -0.00004456 0.00028116 23 0.00028123 -0.00021674 -0.00020033 24 0.00015819 -0.00009345 -0.00003686 25 0.00001015 -0.00005589 0.00011911 26 -0.00008860 -0.00008380 0.00002370 27 -0.00018772 0.00021615 -0.00004699 28 0.00013283 0.00011222 -0.00000419 29 -0.00000171 0.00034164 0.00014305 30 -0.00035618 -0.00012791 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0.00014283 -0.00008658 58 -0.00017115 0.00023564 -0.00000262 59 -0.00067010 0.00015944 0.00050441 60 0.00058312 -0.00022615 0.00010932 61 0.00017929 -0.00006183 -0.00010277 62 0.00061723 0.00004218 0.00016711 63 0.00009836 -0.00010358 0.00001920 64 -0.00020737 -0.00009106 -0.00028581 65 0.00008978 0.00002507 -0.00017124 66 -0.00024100 -0.00008808 0.00011505 67 0.00019577 0.00016571 -0.00006896 68 0.00021635 0.00024385 -0.00025920 69 0.00026297 -0.00063186 -0.00011458 70 -0.00016359 -0.00000104 0.00006736 71 -0.00043604 -0.00050863 0.00020512 72 0.00018004 0.00032084 -0.00003536 73 0.00000596 -0.00011504 0.00036183 74 0.00073271 -0.00112679 0.00069693 75 -0.00064449 0.00077732 -0.00117614 76 -0.00065676 -0.00037116 -0.00031821 77 -0.00031751 0.00007644 -0.00017151 78 -0.00023714 0.00082680 -0.00026113 79 -0.00030167 -0.00018108 0.00036335 80 -0.00007679 -0.00014850 0.00006011 81 -0.00006024 0.00048330 0.00011227 82 -0.00032373 0.00044320 -0.00000406 83 0.00027133 0.00000528 0.00023573 84 0.00029483 -0.00007317 0.00030076 85 0.00039921 -0.00022820 0.00015869 Difference Gradient: (RMS * DE: 0.009413) 1 0.00256336 -0.00032188 0.00015203 2 -0.00002053 -0.00140219 -0.00272772 3 0.00489290 0.00026108 0.00683941 4 -0.00034237 -0.00039246 0.00015132 5 -0.00012916 -0.00016075 0.00027324 6 0.00006278 -0.00000446 0.00009235 7 -0.00131674 -0.00030492 -0.00003405 8 0.00006603 -0.00016268 -0.00017080 9 -0.00152874 -0.00106028 0.00143404 10 0.00057602 -0.00020885 0.00058246 11 -0.00111292 -0.00326816 0.00763126 12 0.00000772 0.00045327 -0.00040533 13 -0.00238581 -0.00241512 -0.00164034 14 -0.00022429 -0.00000430 -0.00026790 15 0.00014418 0.00064230 -0.00005515 16 -0.00227751 -0.00037418 -0.00019417 17 -0.00143361 0.00024173 -0.00271533 18 -0.01428602 -0.00084056 0.00790953 19 -0.00333977 0.00104410 -0.00153969 20 -0.04234543 -0.01387820 0.00526980 21 -0.00175182 0.00039286 0.00039499 22 0.00069521 -0.00068483 -0.00044257 23 -0.00011497 0.00012851 0.00000762 24 -0.00014457 0.00004863 0.00008848 25 0.00002474 0.00006981 0.00006437 26 -0.00013455 0.00040503 0.00135248 27 0.00001605 0.00003021 -0.00010327 28 -0.00008579 -0.00011131 -0.00034258 29 -0.00008719 -0.00023600 0.00039844 30 0.00005929 0.00001924 -0.00007492 31 0.00002875 0.00004317 -0.00005064 32 -0.00166237 0.00024927 -0.00160725 33 0.00014540 -0.00004167 0.00016861 34 0.00028826 -0.00020523 0.00045332 35 0.00004181 -0.00033302 -0.00006369 36 0.00002316 0.00002671 -0.00005742 37 0.00008118 0.00014290 -0.00013517 38 -0.00007625 -0.00003939 0.00000168 39 -0.00005009 -0.00004838 0.00009681 40 -0.00003940 0.00002292 0.00001654 41 0.00000537 -0.00001399 0.00000936 42 -0.00000994 0.00004862 -0.00003695 43 0.00001192 0.00002562 -0.00001628 44 -0.00003468 0.00001573 -0.00001545 45 -0.00002053 0.00001333 -0.00002055 46 0.00001987 0.00030405 0.00047727 47 0.00035903 -0.00007434 -0.00007759 48 -0.00011897 -0.00032314 0.00016732 49 0.00001219 -0.00002967 -0.00008030 50 0.00001427 0.00003855 -0.00001992 51 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-0.00598688 78 -0.00049743 0.00053986 0.00110227 79 -0.00160256 -0.00414790 0.00198838 80 0.00008513 0.00040501 -0.00025104 81 -0.00021392 -0.00013155 -0.00078753 82 0.00047089 0.00122907 -0.00067541 83 -0.00063449 0.00038200 -0.00014513 84 -0.00035000 0.00024115 -0.00002965 85 -0.00059253 0.00028373 -0.00015583 Parallel Gradient: (RMS: 0.000287) 1 -0.00014598 0.00039983 0.00020517 2 -0.00053302 -0.00014408 -0.00040154 3 -0.00048378 0.00023540 -0.00065452 4 0.00010817 -0.00026690 0.00007681 5 0.00009386 -0.00008260 0.00055755 6 0.00010174 0.00018711 -0.00041839 7 0.00105530 0.00037160 0.00033055 8 -0.00024825 -0.00053809 -0.00037994 9 -0.00034403 -0.00038690 0.00010649 10 0.00026425 -0.00010527 -0.00030543 11 -0.00021276 0.00004635 0.00008093 12 -0.00001756 0.00010781 0.00017968 13 -0.00038733 0.00033456 -0.00005924 14 0.00023429 0.00051825 -0.00011305 15 0.00018843 0.00022996 0.00022216 16 0.00000100 -0.00000331 -0.00047099 17 0.00026814 -0.00046549 -0.00015523 18 -0.00047983 0.00023691 0.00023885 19 0.00014550 0.00031166 -0.00006328 20 0.00054036 -0.00025005 -0.00015021 21 0.00050810 -0.00007369 0.00012667 22 -0.00013728 -0.00004334 0.00028195 23 0.00028143 -0.00021697 -0.00020035 24 0.00015844 -0.00009354 -0.00003702 25 0.00001011 -0.00005602 0.00011900 26 -0.00008836 -0.00008452 0.00002130 27 -0.00018775 0.00021609 -0.00004681 28 0.00013298 0.00011242 -0.00000358 29 -0.00000156 0.00034206 0.00014234 30 -0.00035629 -0.00012794 -0.00008032 31 -0.00030589 0.00009968 -0.00013773 32 0.00011889 -0.00020276 0.00014074 33 0.00032908 0.00014337 -0.00025862 34 0.00030889 0.00002110 -0.00009359 35 0.00035529 0.00007192 0.00025090 36 -0.00012963 -0.00013097 -0.00003527 37 -0.00010512 -0.00015415 0.00002136 38 0.00006110 0.00013080 -0.00007559 39 -0.00007514 0.00008216 0.00015338 40 0.00011881 -0.00002337 0.00008656 41 -0.00001506 0.00014182 0.00018801 42 -0.00018274 -0.00032532 0.00006374 43 0.00002799 0.00012558 0.00006472 44 -0.00034124 0.00007241 0.00007004 45 0.00019381 -0.00024455 -0.00004413 46 -0.00002064 -0.00004807 0.00006026 47 -0.00037890 -0.00021678 0.00028136 48 0.00044698 0.00014796 -0.00037153 49 -0.00020313 -0.00006966 -0.00003339 50 0.00002739 -0.00000205 -0.00023227 51 -0.00004050 -0.00025787 -0.00013937 52 -0.00020110 -0.00020623 0.00007027 53 0.00014423 0.00006448 0.00023695 54 -0.00010085 -0.00006635 -0.00002119 55 -0.00013218 0.00008696 -0.00001144 56 0.00006249 0.00009681 0.00015955 57 0.00006581 0.00014290 -0.00008592 58 -0.00017103 0.00023504 -0.00000359 59 -0.00067001 0.00015987 0.00050295 60 0.00058180 -0.00022643 0.00010908 61 0.00017924 -0.00006177 -0.00010289 62 0.00061820 0.00004351 0.00016605 63 0.00009860 -0.00010395 0.00001924 64 -0.00020755 -0.00009039 -0.00028477 65 0.00008966 0.00002500 -0.00017137 66 -0.00024256 -0.00008941 0.00011513 67 0.00019598 0.00016588 -0.00006920 68 0.00017939 0.00014624 -0.00037330 69 0.00022933 -0.00053409 0.00001101 70 -0.00024210 -0.00000235 0.00012928 71 -0.00042830 -0.00052225 0.00020381 72 0.00020467 0.00029779 -0.00006152 73 0.00001445 -0.00010453 0.00035611 74 0.00071886 -0.00113105 0.00068477 75 -0.00064094 0.00077936 -0.00117207 76 -0.00065707 -0.00037237 -0.00031908 77 -0.00031929 0.00006503 -0.00016087 78 -0.00023625 0.00082584 -0.00026309 79 -0.00029882 -0.00017372 0.00035981 80 -0.00007694 -0.00014922 0.00006055 81 -0.00005986 0.00048353 0.00011366 82 -0.00032456 0.00044101 -0.00000286 83 0.00027246 0.00000460 0.00023598 84 0.00029546 -0.00007360 0.00030082 85 0.00040026 -0.00022870 0.00015897 Geometry at Step 26 6 -0.3996493 -0.0839303 0.0004684 6 0.0409116 -0.9298240 -1.1774059 6 0.6642879 -0.1342522 1.0827977 6 -0.5122662 1.3410816 -0.5128606 6 -0.6550274 1.7733627 -1.8153662 1 -0.7513488 1.2558971 -2.7572306 6 -0.6876428 -1.7296779 -2.0244854 1 -1.7156526 -2.0533037 -2.0215739 6 0.6125411 -0.5202562 2.4017353 1 -0.1917774 -0.8769413 3.0256430 7 1.8833925 -0.3581679 2.8559603 7 -0.5733442 3.1184217 -1.7336335 7 0.1884480 -2.0725965 -3.0046161 7 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1.0880557 -6.9417300 1 -3.7954833 -1.2602813 -6.7488585 1 -2.5583318 0.7164694 -7.6127660 6 2.9800182 -2.1650021 4.1232642 6 2.2869804 -3.1973444 4.7645329 6 4.1602486 -2.4546261 3.4228644 6 2.7709758 -4.5076878 4.7149860 1 1.3717965 -2.9753713 5.3084082 6 4.6406993 -3.7635092 3.3698888 1 4.6997657 -1.6559846 2.9204382 6 3.9479487 -4.7920714 4.0183255 1 2.2301365 -5.3025078 5.2212213 1 5.5583967 -3.9783941 2.8294326 1 4.3262838 -5.8099291 3.9825062 6 0.9743899 3.6738494 -3.5134023 6 1.0024742 3.1170842 -4.7962727 6 2.1658140 3.7745614 -2.7791014 6 2.2095670 2.6674457 -5.3427172 1 0.0792450 3.0192935 -5.3619035 6 3.3683662 3.3243654 -3.3221419 1 2.1432830 4.1855923 -1.7725157 6 3.3915636 2.7646975 -4.6050393 1 2.2224859 2.2350745 -6.3400029 1 4.2837899 3.3928019 -2.7437824 1 4.3286891 2.4046191 -5.0208333 7 4.2772691 1.3122979 -0.4118088 16 5.2672834 0.7108615 -1.5087843 8 4.1509783 -0.0426137 -2.3107554 8 6.1079374 1.6509880 -2.2567546 6 6.3044090 -0.5741177 -0.8441873 6 5.7213232 -1.7939508 -0.4783011 6 7.6397489 -0.2884695 -0.5548022 6 6.4994153 -2.7371294 0.1827091 1 4.6842363 -2.0045768 -0.7205554 6 8.3979365 -1.2447297 0.1215511 1 8.0750233 0.6610242 -0.8479921 6 7.8428141 -2.4722902 0.5088698 1 6.0584457 -3.6913379 0.4573569 1 9.4359368 -1.0266291 0.3555562 6 8.6539008 -3.4825644 1.2786071 1 8.5169807 -4.4932742 0.8781538 1 9.7215587 -3.2435896 1.2573567 1 8.3418822 -3.5070665 2.3311394 Energy of First State: -2759.6109825100 Energy of Second State: -2759.6109690000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000874 (0.000700) NO RMS Gradient El.: 0.000273 (0.000500) YES Max Change of X: 0.005244 (0.004000) NO RMS Change of X: 0.001107 (0.002500) YES Difference in E: 0.000014 (0.000050) YES Overall Effective Gradient: 1 -0.00052158 0.00030589 0.00017050 2 0.00065666 0.00002680 -0.00052067 3 -0.00011629 0.00004192 0.00034763 4 0.00010137 0.00032801 0.00002993 5 0.00007182 -0.00041155 0.00000687 6 0.00004288 0.00037099 -0.00026562 7 -0.00016918 -0.00002558 0.00036667 8 0.00023132 -0.00040411 -0.00049748 9 0.00001123 -0.00001118 -0.00072323 10 -0.00013415 -0.00032339 0.00003082 11 -0.00021862 0.00018792 -0.00020948 12 -0.00001916 0.00003360 0.00025514 13 0.00006629 0.00023682 -0.00006312 14 0.00017249 -0.00006649 0.00002573 15 0.00024661 0.00062452 0.00014371 16 -0.00028683 0.00000294 -0.00032111 17 0.00009577 -0.00043790 0.00003386 18 -0.00028644 0.00011157 -0.00020707 19 -0.00021634 0.00033894 0.00000904 20 0.00022342 -0.00011772 0.00007531 21 0.00024721 0.00006944 0.00023425 22 0.00034785 -0.00003205 -0.00007177 23 0.00023350 -0.00017479 -0.00034760 24 -0.00014448 -0.00027689 0.00022414 25 0.00000048 -0.00003516 0.00035907 26 -0.00010853 -0.00007077 0.00008213 27 -0.00010896 0.00013204 -0.00003654 28 0.00022347 0.00031540 0.00000696 29 -0.00030630 -0.00015584 -0.00009553 30 -0.00013678 0.00001189 0.00007198 31 -0.00035564 0.00047977 -0.00002221 32 0.00004739 0.00028168 0.00045130 33 0.00031455 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60 -0.00040547 0.00014964 0.00012215 61 -0.00000208 -0.00006519 -0.00020238 62 -0.00050874 0.00006375 -0.00020928 63 0.00005209 -0.00014666 -0.00003642 64 0.00011731 0.00011463 0.00047635 65 0.00010810 -0.00000035 -0.00017260 66 0.00033312 0.00002120 0.00038432 67 0.00040978 0.00004817 -0.00013579 68 0.00010072 0.00011423 -0.00051618 69 -0.00061825 -0.00084188 0.00050332 70 -0.00016335 -0.00013321 -0.00003345 71 0.00030712 0.00009439 -0.00034209 72 0.00028987 -0.00056475 0.00040911 73 -0.00048869 0.00069365 -0.00042414 74 0.00087421 0.00039950 -0.00014571 75 -0.00032483 -0.00018163 -0.00045031 76 -0.00020277 -0.00016270 -0.00014074 77 0.00019717 -0.00077359 0.00048347 78 -0.00046527 0.00023743 -0.00004112 79 -0.00021662 -0.00035628 0.00049358 80 -0.00016820 0.00000657 -0.00005938 81 -0.00045141 0.00054523 -0.00001711 82 -0.00013584 0.00033185 -0.00039403 83 0.00019586 0.00033905 0.00031065 84 0.00009927 -0.00003537 0.00043475 85 0.00043387 -0.00009494 0.00001925 Difference Gradient: (RMS * DE: 0.009409) 1 0.00256253 -0.00032139 0.00015161 2 -0.00002160 -0.00140057 -0.00272480 3 0.00488715 0.00025912 0.00683304 4 -0.00034095 -0.00039265 0.00015105 5 -0.00012946 -0.00015909 0.00027219 6 0.00006207 -0.00000443 0.00009145 7 -0.00131735 -0.00030587 -0.00003464 8 0.00006672 -0.00016239 -0.00017050 9 -0.00152781 -0.00105508 0.00143066 10 0.00057534 -0.00020789 0.00058207 11 -0.00110972 -0.00325695 0.00763051 12 0.00000766 0.00045283 -0.00040583 13 -0.00238067 -0.00241071 -0.00163797 14 -0.00022517 -0.00000206 -0.00026781 15 0.00014484 0.00064017 -0.00005474 16 -0.00228047 -0.00037906 -0.00020074 17 -0.00141753 0.00024716 -0.00271289 18 -0.01428351 -0.00086551 0.00789236 19 -0.00332734 0.00103411 -0.00152739 20 -0.04234711 -0.01386009 0.00531117 21 -0.00174992 0.00039249 0.00039428 22 0.00069453 -0.00068468 -0.00044191 23 -0.00011459 0.00012839 0.00000751 24 -0.00014449 0.00004861 0.00008834 25 0.00002440 0.00006961 0.00006445 26 -0.00013463 0.00040401 0.00135096 27 0.00001599 0.00003026 -0.00010337 28 -0.00008567 -0.00011117 -0.00034215 29 -0.00008743 -0.00023585 0.00039786 30 0.00005912 0.00001924 -0.00007486 31 0.00002880 0.00004311 -0.00005058 32 -0.00166110 0.00025093 -0.00160539 33 0.00014535 -0.00004175 0.00016934 34 0.00028830 -0.00020511 0.00045297 35 0.00004206 -0.00033252 -0.00006346 36 0.00002298 0.00002658 -0.00005698 37 0.00008123 0.00014280 -0.00013506 38 -0.00007599 -0.00003934 0.00000152 39 -0.00004997 -0.00004825 0.00009657 40 -0.00003943 0.00002284 0.00001647 41 0.00000543 -0.00001404 0.00000937 42 -0.00000998 0.00004863 -0.00003676 43 0.00001187 0.00002559 -0.00001629 44 -0.00003459 0.00001577 -0.00001537 45 -0.00002045 0.00001325 -0.00002057 46 0.00001933 0.00030431 0.00047548 47 0.00035883 -0.00007451 -0.00007775 48 -0.00011935 -0.00032348 0.00016753 49 0.00001204 -0.00002954 -0.00008012 50 0.00001438 0.00003843 -0.00002005 51 -0.00007709 0.00000248 0.00000223 52 -0.00012786 0.00008688 0.00010105 53 0.00007440 -0.00010280 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0.00040383 -0.00025116 81 -0.00021435 -0.00013031 -0.00079057 82 0.00046864 0.00122814 -0.00067348 83 -0.00063320 0.00038093 -0.00014366 84 -0.00034899 0.00023936 -0.00002876 85 -0.00059096 0.00028299 -0.00015408 Parallel Gradient: (RMS: 0.000272) 1 -0.00051673 0.00030528 0.00017079 2 0.00065662 0.00002415 -0.00052582 3 -0.00010705 0.00004241 0.00036055 4 0.00010072 0.00032727 0.00003022 5 0.00007157 -0.00041185 0.00000738 6 0.00004300 0.00037098 -0.00026545 7 -0.00017167 -0.00002616 0.00036660 8 0.00023144 -0.00040442 -0.00049780 9 0.00000834 -0.00001318 -0.00072053 10 -0.00013306 -0.00032378 0.00003192 11 -0.00022072 0.00018176 -0.00019505 12 -0.00001915 0.00003446 0.00025438 13 0.00006179 0.00023226 -0.00006622 14 0.00017206 -0.00006649 0.00002522 15 0.00024689 0.00062573 0.00014360 16 -0.00029114 0.00000223 -0.00032149 17 0.00009309 -0.00043743 0.00002873 18 -0.00031346 0.00010993 -0.00019214 19 -0.00022263 0.00034090 0.00000616 20 0.00014332 -0.00014394 0.00008535 21 0.00024390 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-0.7153112 6 8.3982090 -1.2462016 0.1208409 1 8.0769453 0.6590420 -0.8483271 6 7.8433992 -2.4736684 0.5088387 1 6.0569178 -3.6913987 0.4602218 1 9.4370778 -1.0295613 0.3538099 6 8.6555561 -3.4844686 1.2773929 1 8.5174841 -4.4947284 0.8763546 1 9.7228114 -3.2448792 1.2546649 1 8.3445681 -3.5084830 2.3299428 Energy of First State: -2759.6109922100 Energy of Second State: -2759.6109961800 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000827 (0.000700) NO RMS Gradient El.: 0.000238 (0.000500) YES Max Change of X: 0.003862 (0.004000) YES RMS Change of X: 0.000821 (0.002500) YES Difference in E: 0.000004 (0.000050) YES Overall Effective Gradient: 1 0.00012516 -0.00011154 -0.00015344 2 0.00062079 0.00046826 0.00052337 3 -0.00000140 0.00013804 -0.00007725 4 -0.00001535 0.00035251 -0.00012341 5 0.00011913 0.00055248 0.00018076 6 -0.00006192 0.00027192 -0.00042465 7 -0.00082683 -0.00046401 -0.00013159 8 0.00052202 -0.00023465 -0.00047952 9 -0.00005815 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-0.00067250 83 -0.00063120 0.00038000 -0.00014335 84 -0.00034782 0.00023717 -0.00002816 85 -0.00059026 0.00028372 -0.00015254 Parallel Gradient: (RMS: 0.000238) 1 0.00012374 -0.00011136 -0.00015352 2 0.00062080 0.00046903 0.00052488 3 -0.00000411 0.00013790 -0.00008104 4 -0.00001516 0.00035273 -0.00012349 5 0.00011920 0.00055257 0.00018061 6 -0.00006195 0.00027192 -0.00042470 7 -0.00082609 -0.00046384 -0.00013157 8 0.00052198 -0.00023456 -0.00047942 9 -0.00005730 -0.00008293 -0.00003739 10 -0.00021926 -0.00036833 0.00000737 11 -0.00006349 0.00013377 0.00005882 12 -0.00000401 -0.00017389 -0.00002918 13 -0.00002114 -0.00007436 0.00001053 14 0.00015127 0.00022705 0.00012169 15 0.00017710 -0.00018111 0.00002126 16 -0.00005801 -0.00002174 -0.00023041 17 0.00042645 -0.00010920 -0.00001295 18 0.00014987 0.00001502 -0.00025695 19 -0.00045738 0.00043387 -0.00030406 20 -0.00023875 -0.00001248 0.00024670 21 -0.00012464 0.00004076 0.00019949 22 0.00009032 -0.00020548 0.00005576 23 0.00024449 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-2.4522704 3.4225129 6 2.7724905 -4.5058928 4.7138113 1 1.3738395 -2.9739438 5.3091043 6 4.6413953 -3.7613941 3.3686657 1 4.7006593 -1.6535419 2.9203504 6 3.9481330 -4.7905285 4.0155582 1 2.2319155 -5.3003722 5.2211951 1 5.5595683 -3.9767052 2.8285750 1 4.3258429 -5.8087518 3.9789318 6 0.9742703 3.6731685 -3.5137112 6 1.0004726 3.1152972 -4.7958145 6 2.1669568 3.7766639 -2.7819220 6 2.2075124 2.6669695 -5.3438476 1 0.0764484 3.0163162 -5.3600647 6 3.3693650 3.3272104 -3.3261204 1 2.1453122 4.1892515 -1.7759886 6 3.3906066 2.7659352 -4.6084154 1 2.2191617 2.2334476 -6.3403917 1 4.2858186 3.3983422 -2.7500563 1 4.3269521 2.4056135 -5.0246488 7 4.2752641 1.3127180 -0.4113798 16 5.2672972 0.7109556 -1.5072288 8 4.1519922 -0.0439561 -2.3091087 8 6.1090749 1.6499253 -2.2550794 6 6.3040257 -0.5740316 -0.8410372 6 5.7219765 -1.7938739 -0.4722082 6 7.6399223 -0.2904351 -0.5545233 6 6.4994192 -2.7379274 0.1879422 1 4.6837182 -2.0010374 -0.7114489 6 8.3989386 -1.2471010 0.1202529 1 8.0785322 0.6574036 -0.8485290 6 7.8441543 -2.4745914 0.5088137 1 6.0562709 -3.6913955 0.4625471 1 9.4378364 -1.0320383 0.3524232 6 8.6564985 -3.4856541 1.2763908 1 8.5176918 -4.4960487 0.8747806 1 9.7239005 -3.2459336 1.2524262 1 8.3460756 -3.5094882 2.3292958 Energy of First State: -2759.6110000100 Energy of Second State: -2759.6110052300 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000782 (0.000700) NO RMS Gradient El.: 0.000217 (0.000500) YES Max Change of X: 0.004513 (0.004000) NO RMS Change of X: 0.000950 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 0.00030787 -0.00002109 -0.00028822 2 0.00031992 0.00023667 0.00067025 3 0.00007936 0.00000785 0.00002611 4 -0.00000110 -0.00021796 0.00029509 5 -0.00005469 0.00004330 -0.00078241 6 -0.00007116 0.00049937 0.00010736 7 -0.00053560 -0.00029164 -0.00014998 8 0.00037140 -0.00014781 -0.00036045 9 0.00011760 0.00004596 0.00005953 10 -0.00027404 -0.00038938 -0.00003635 11 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0.00036700 -0.00005596 0.00001783 65 0.00008681 0.00010641 0.00012994 66 0.00014522 0.00012516 0.00014948 67 -0.00004362 0.00014911 0.00022094 68 -0.00045782 0.00015049 -0.00015910 69 -0.00007232 -0.00009905 -0.00025922 70 0.00001555 -0.00036462 -0.00000768 71 0.00037142 -0.00019582 -0.00024936 72 0.00016790 0.00011482 0.00007756 73 0.00051717 -0.00055598 -0.00005965 74 -0.00069996 -0.00026790 -0.00025225 75 0.00004233 -0.00026363 0.00037890 76 0.00008662 0.00043138 -0.00011516 77 0.00051593 0.00038103 0.00024517 78 0.00009438 0.00014857 0.00008872 79 -0.00020842 -0.00040700 0.00000562 80 -0.00060431 -0.00025337 -0.00021009 81 -0.00056585 0.00003981 0.00018784 82 0.00011043 0.00016769 0.00020814 83 -0.00003239 -0.00001364 -0.00006706 84 0.00001921 0.00025256 0.00029897 85 0.00031142 0.00015525 -0.00009462 Difference Gradient: (RMS * DE: 0.009405) 1 0.00255885 -0.00032150 0.00015314 2 -0.00002235 -0.00139750 -0.00272384 3 0.00488061 0.00025585 0.00682682 4 -0.00033760 -0.00039019 0.00014854 5 -0.00013122 -0.00015844 0.00027177 6 0.00006117 -0.00000444 0.00009026 7 -0.00131554 -0.00030598 -0.00003344 8 0.00006666 -0.00016223 -0.00016964 9 -0.00152749 -0.00104839 0.00142725 10 0.00057523 -0.00020640 0.00058220 11 -0.00110452 -0.00323980 0.00762823 12 0.00000788 0.00045345 -0.00040643 13 -0.00237734 -0.00240868 -0.00163333 14 -0.00022652 -0.00000020 -0.00026757 15 0.00014595 0.00063793 -0.00005473 16 -0.00227484 -0.00037995 -0.00021398 17 -0.00139650 0.00025118 -0.00269433 18 -0.01425072 -0.00090925 0.00786274 19 -0.00332298 0.00101890 -0.00150956 20 -0.04232515 -0.01381836 0.00525147 21 -0.00174467 0.00039293 0.00039176 22 0.00069209 -0.00068387 -0.00044045 23 -0.00011401 0.00012807 0.00000772 24 -0.00014412 0.00004910 0.00008799 25 0.00002397 0.00006931 0.00006439 26 -0.00013418 0.00040265 0.00135043 27 0.00001594 0.00003035 -0.00010353 28 -0.00008545 -0.00011106 -0.00034175 29 -0.00008789 -0.00023600 0.00039722 30 0.00005880 0.00001927 -0.00007471 31 0.00002883 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58 -0.00006492 0.00033759 0.00054402 59 -0.00006054 -0.00024332 0.00082331 60 0.00073868 0.00015615 0.00013041 61 0.00002800 -0.00003498 0.00006235 62 -0.00050595 -0.00074053 0.00059057 63 -0.00013078 0.00021087 -0.00002162 64 0.00008892 -0.00037038 -0.00059286 65 0.00006360 0.00003543 0.00007439 66 0.00086049 0.00073148 -0.00004620 67 -0.00011524 -0.00008958 0.00013262 68 0.02045467 0.05515949 0.06408367 69 0.01910821 -0.05517787 -0.07050530 70 0.04415794 0.00072576 -0.03473786 71 -0.00433569 0.00764593 0.00072254 72 -0.01377025 0.01286656 0.01471556 73 -0.00477059 -0.00586592 0.00318770 74 0.00773636 0.00243794 0.00676146 75 -0.00196039 -0.00114489 -0.00225719 76 0.00018625 0.00067357 0.00048852 77 0.00096462 0.00637727 -0.00597123 78 -0.00048608 0.00054109 0.00110538 79 -0.00162149 -0.00414474 0.00198578 80 0.00008539 0.00040293 -0.00024802 81 -0.00021366 -0.00012886 -0.00079421 82 0.00047118 0.00122338 -0.00067334 83 -0.00063066 0.00038020 -0.00014324 84 -0.00034754 0.00023580 -0.00002767 85 -0.00059060 0.00028414 -0.00015196 Parallel Gradient: (RMS: 0.000217) 1 0.00030600 -0.00002086 -0.00028834 2 0.00031994 0.00023769 0.00067224 3 0.00007579 0.00000767 0.00002112 4 -0.00000086 -0.00021768 0.00029498 5 -0.00005460 0.00004342 -0.00078261 6 -0.00007120 0.00049937 0.00010730 7 -0.00053464 -0.00029142 -0.00014995 8 0.00037135 -0.00014769 -0.00036032 9 0.00011871 0.00004672 0.00005848 10 -0.00027446 -0.00038923 -0.00003678 11 -0.00016236 0.00006535 -0.00015622 12 0.00008813 0.00062731 0.00000302 13 0.00048913 0.00005239 0.00006867 14 0.00011797 0.00008621 0.00014244 15 0.00011452 -0.00011796 -0.00010451 16 -0.00004383 0.00005499 0.00021238 17 0.00012537 -0.00017291 -0.00038713 18 -0.00021868 -0.00001713 -0.00015739 19 0.00003213 0.00034689 -0.00002439 20 -0.00024155 0.00010239 0.00007612 21 0.00002366 -0.00018251 -0.00006756 22 -0.00018589 0.00010138 0.00029753 23 0.00028881 -0.00028053 -0.00021311 24 0.00010353 0.00008346 0.00013680 25 -0.00018035 -0.00014639 0.00025666 26 -0.00038147 0.00017765 -0.00005390 27 0.00015857 0.00001569 -0.00002737 28 0.00015168 0.00039477 0.00004327 29 -0.00010552 0.00006739 0.00011174 30 -0.00006735 0.00004993 0.00011132 31 -0.00039852 0.00003648 -0.00018553 32 -0.00016961 0.00013339 0.00020776 33 0.00035460 -0.00019661 -0.00012366 34 0.00004849 -0.00009180 0.00005506 35 -0.00019473 -0.00003280 -0.00015280 36 0.00023502 0.00008725 -0.00013213 37 -0.00001113 0.00006488 -0.00012704 38 -0.00028911 -0.00021267 -0.00011609 39 -0.00010444 0.00002705 0.00017274 40 -0.00004921 -0.00020235 -0.00000423 41 -0.00020494 0.00002491 0.00019254 42 0.00024254 0.00002059 0.00018332 43 -0.00014549 -0.00003369 0.00013094 44 0.00002365 0.00010622 0.00019198 45 0.00002024 -0.00024212 -0.00005720 46 0.00015024 0.00012175 0.00021105 47 -0.00008436 0.00003827 -0.00007606 48 0.00009851 -0.00007945 -0.00009706 49 0.00014148 0.00010865 -0.00024688 50 -0.00010437 0.00007666 -0.00016795 51 0.00000002 -0.00009133 -0.00011433 52 -0.00008871 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-0.00020724 -0.00040397 0.00000417 80 -0.00060437 -0.00025367 -0.00020991 81 -0.00056570 0.00003991 0.00018842 82 0.00011008 0.00016680 0.00020863 83 -0.00003193 -0.00001392 -0.00006695 84 0.00001947 0.00025238 0.00029899 85 0.00031185 0.00015504 -0.00009451 Geometry at Step 29 6 -0.4016058 -0.0859726 0.0012565 6 0.0390568 -0.9320495 -1.1757088 6 0.6625511 -0.1351514 1.0842978 6 -0.5141559 1.3387037 -0.5138250 6 -0.6585443 1.7722907 -1.8154302 1 -0.7594546 1.2549004 -2.7570969 6 -0.6882756 -1.7310588 -2.0243589 1 -1.7170135 -2.0523217 -2.0213307 6 0.6108371 -0.5182271 2.4044852 1 -0.1935835 -0.8740975 3.0282288 7 1.8821812 -0.3562827 2.8578976 7 -0.5735585 3.1168020 -1.7336562 7 0.1888415 -2.0739997 -3.0036165 7 -0.3555878 2.4330781 0.2875822 7 -0.3813592 3.5089655 -0.4538570 7 1.3876895 -1.5346342 -2.8066323 7 1.2937829 -0.8398301 -1.6964463 7 1.9535490 0.2197390 0.8338957 7 2.6970691 0.0789326 1.9066478 29 2.8047436 0.2547241 -0.9565807 8 -1.6092444 -0.6647688 0.4666537 6 -2.4723087 0.1949379 1.2237420 1 -2.9477455 0.9451129 0.5818671 1 -3.2373690 -0.4594264 1.6474079 1 -1.9399448 0.7044937 2.0342634 6 -0.1082501 -2.7553618 -4.2764715 1 0.8517431 -3.1076278 -4.6588113 1 -0.7379808 -3.6164683 -4.0469811 6 -0.3380889 4.0437120 -2.8515603 1 -1.1786749 3.9721699 -3.5452342 1 -0.3238112 5.0453159 -2.4159322 6 2.4486787 -0.7444655 4.1645617 1 3.2362049 -0.0199535 4.3799300 1 1.6514554 -0.6300741 4.8999683 6 -0.7912985 -1.7975886 -5.2314890 6 -0.0977978 -0.6782523 -5.7143928 6 -2.1241251 -1.9989186 -5.6051162 6 -0.7330194 0.2257927 -6.5664504 1 0.9353837 -0.5134717 -5.4181053 6 -2.7580933 -1.0953803 -6.4635229 1 -2.6659524 -2.8616841 -5.2253140 6 -2.0645836 0.0169736 -6.9442165 1 -0.1892386 1.0885990 -6.9407823 1 -3.7929267 -1.2601716 -6.7508280 1 -2.5574218 0.7191889 -7.6111121 6 2.9806131 -2.1618502 4.1226293 6 2.2893045 -3.1947491 4.7642324 6 4.1613372 -2.4510550 3.4224463 6 2.7731229 -4.5050124 4.7134931 1 1.3748741 -2.9734533 5.3096076 6 4.6416098 -3.7601170 3.3683056 1 4.7010261 -1.6522655 2.9203733 6 3.9483185 -4.7895933 4.0143829 1 2.2329130 -5.2994800 5.2209214 1 5.5596756 -3.9754721 2.8282936 1 4.3257009 -5.8081456 3.9769964 6 0.9745272 3.6730384 -3.5137208 6 0.9995915 3.1142956 -4.7956860 6 2.1673666 3.7775888 -2.7832025 6 2.2064193 2.6664444 -5.3443958 1 0.0751384 3.0148552 -5.3588295 6 3.3695388 3.3286074 -3.3281093 1 2.1461737 4.1912172 -1.7775204 6 3.3898432 2.7665788 -4.6100583 1 2.2174975 2.2326698 -6.3407189 1 4.2866011 3.4008774 -2.7532530 1 4.3260514 2.4059192 -5.0266776 7 4.2747500 1.3126410 -0.4109121 16 5.2673928 0.7111752 -1.5061644 8 4.1525246 -0.0440832 -2.3083777 8 6.1092776 1.6495955 -2.2538810 6 6.3034957 -0.5741109 -0.8397786 6 5.7217161 -1.7932831 -0.4692851 6 7.6400840 -0.2911558 -0.5542378 6 6.4996220 -2.7379065 0.1901550 1 4.6835158 -2.0000200 -0.7069360 6 8.3992928 -1.2484433 0.1194038 1 8.0800325 0.6554098 -0.8488304 6 7.8450905 -2.4753057 0.5087984 1 6.0561452 -3.6911211 0.4654761 1 9.4390896 -1.0347505 0.3506810 6 8.6575650 -3.4871935 1.2751030 1 8.5179219 -4.4974759 0.8730464 1 9.7250984 -3.2474228 1.2496615 1 8.3475317 -3.5107750 2.3285911 Energy of First State: -2759.6110067500 Energy of Second State: -2759.6109937000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001154 (0.000700) NO RMS Gradient El.: 0.000264 (0.000500) YES Max Change of X: 0.003946 (0.004000) YES RMS Change of X: 0.000843 (0.002500) YES Difference in E: 0.000013 (0.000050) YES Overall Effective Gradient: 1 0.00012710 -0.00022350 0.00019882 2 0.00006702 -0.00027866 0.00010691 3 -0.00007545 -0.00012854 -0.00012401 4 -0.00008622 0.00033668 -0.00103393 5 0.00010184 0.00068120 0.00115381 6 -0.00019165 0.00018787 -0.00043576 7 0.00011519 0.00001848 -0.00002476 8 0.00015174 -0.00004866 -0.00019866 9 -0.00046553 -0.00011858 0.00043774 10 0.00006510 -0.00023626 -0.00034615 11 0.00046206 0.00006283 0.00006597 12 -0.00001380 -0.00050719 0.00005753 13 0.00024769 -0.00006254 -0.00009111 14 0.00001493 -0.00049577 -0.00012594 15 0.00011087 0.00041165 -0.00004788 16 0.00029143 -0.00005261 0.00014857 17 -0.00024950 0.00022521 0.00011360 18 -0.00001901 0.00010725 0.00008580 19 0.00005610 0.00009473 0.00018443 20 -0.00028826 0.00013655 -0.00023785 21 0.00009162 -0.00010263 -0.00013301 22 0.00008402 0.00007503 0.00002837 23 0.00019202 -0.00021758 -0.00000984 24 -0.00004135 0.00006932 0.00016303 25 -0.00023276 -0.00013615 0.00015743 26 0.00011236 -0.00003738 -0.00001674 27 -0.00009614 0.00013880 0.00006782 28 0.00000586 0.00034712 0.00004051 29 -0.00019945 0.00016901 -0.00046224 30 0.00010234 0.00004085 0.00028504 31 -0.00027501 0.00010122 -0.00015081 32 -0.00013013 0.00050860 0.00013548 33 0.00006097 -0.00034508 -0.00006654 34 0.00017740 -0.00005146 -0.00004426 35 0.00030394 0.00014911 -0.00014650 36 -0.00027018 -0.00031677 0.00007479 37 -0.00038218 -0.00021701 0.00001537 38 0.00037890 0.00013753 -0.00001162 39 0.00008586 0.00007044 0.00013424 40 0.00017339 0.00028650 -0.00013451 41 -0.00010310 0.00011183 0.00011276 42 -0.00029369 -0.00032618 -0.00003761 43 -0.00029452 -0.00013150 0.00008817 44 -0.00005766 0.00002951 0.00014341 45 -0.00011280 -0.00008227 -0.00008952 46 -0.00001481 -0.00021279 -0.00009968 47 0.00029124 0.00023135 -0.00027876 48 -0.00009583 -0.00020193 0.00014651 49 -0.00007650 0.00014219 -0.00000530 50 -0.00010837 0.00003304 -0.00014186 51 0.00000650 -0.00000398 -0.00000797 52 0.00000380 0.00003035 -0.00017389 53 -0.00006481 0.00013845 -0.00035330 54 0.00000834 0.00017645 0.00014681 55 0.00025365 -0.00033270 0.00001401 56 0.00002303 -0.00032925 0.00018782 57 0.00031075 0.00012083 0.00053670 58 -0.00018598 -0.00013012 -0.00023627 59 -0.00006123 -0.00021257 -0.00060759 60 0.00030253 0.00028832 0.00013394 61 0.00004270 0.00003527 -0.00011348 62 -0.00004786 0.00006259 0.00020515 63 -0.00004101 -0.00007955 0.00007442 64 -0.00015366 0.00009868 -0.00008920 65 0.00006276 0.00020282 0.00024885 66 0.00009507 0.00015748 0.00005194 67 0.00008937 0.00002201 0.00018674 68 -0.00038194 -0.00002186 -0.00032264 69 0.00039854 0.00069317 -0.00036979 70 0.00003580 -0.00041267 0.00009186 71 -0.00002866 -0.00069693 0.00005419 72 -0.00078493 -0.00035043 -0.00023344 73 0.00005427 -0.00002310 -0.00035865 74 -0.00042358 0.00035951 -0.00018195 75 0.00029548 -0.00056129 0.00064263 76 0.00071843 0.00059486 0.00002232 77 -0.00048607 -0.00015081 0.00009531 78 0.00010788 -0.00040168 0.00027112 79 0.00068454 0.00037784 -0.00007100 80 -0.00065039 -0.00038861 -0.00017470 81 -0.00008062 -0.00011459 0.00041580 82 0.00004303 0.00003186 -0.00007650 83 -0.00005210 -0.00021311 -0.00019023 84 0.00020062 0.00041580 0.00012412 85 0.00000864 0.00024414 0.00040558 Difference Gradient: (RMS * DE: 0.009405) 1 0.00256020 -0.00032020 0.00015321 2 -0.00002353 -0.00139859 -0.00272697 3 0.00487411 0.00025724 0.00682039 4 -0.00033665 -0.00038983 0.00014643 5 -0.00013135 -0.00015788 0.00027232 6 0.00006081 -0.00000444 0.00008994 7 -0.00131446 -0.00030634 -0.00003237 8 0.00006618 -0.00016210 -0.00016941 9 -0.00152761 -0.00104654 0.00142688 10 0.00057557 -0.00020648 0.00058226 11 -0.00110634 -0.00323279 0.00762917 12 0.00000809 0.00045397 -0.00040666 13 -0.00237554 -0.00240801 -0.00163226 14 -0.00022689 0.00000087 -0.00026735 15 0.00014624 0.00063695 -0.00005504 16 -0.00227025 -0.00037645 -0.00021278 17 -0.00140473 0.00024954 -0.00267780 18 -0.01421006 -0.00092601 0.00784298 19 -0.00332245 0.00101617 -0.00149832 20 -0.04232508 -0.01381611 0.00517946 21 -0.00174454 0.00039250 0.00039146 22 0.00069173 -0.00068367 -0.00044052 23 -0.00011401 0.00012809 0.00000792 24 -0.00014409 0.00004907 0.00008791 25 0.00002402 0.00006924 0.00006442 26 -0.00013449 0.00040229 0.00134925 27 0.00001577 0.00003036 -0.00010347 28 -0.00008524 -0.00011111 -0.00034156 29 -0.00008797 -0.00023629 0.00039677 30 0.00005852 0.00001929 -0.00007463 31 0.00002869 0.00004289 -0.00005016 32 -0.00165893 0.00025233 -0.00159511 33 0.00014671 -0.00004213 0.00017064 34 0.00028851 -0.00020558 0.00045255 35 0.00004221 -0.00033099 -0.00006305 36 0.00002299 0.00002608 -0.00005646 37 0.00008151 0.00014277 -0.00013469 38 -0.00007548 -0.00003901 0.00000146 39 -0.00005019 -0.00004771 0.00009571 40 -0.00003943 0.00002274 0.00001670 41 0.00000560 -0.00001417 0.00000932 42 -0.00000972 0.00004821 -0.00003702 43 0.00001174 0.00002541 -0.00001636 44 -0.00003456 0.00001573 -0.00001536 45 -0.00002046 0.00001330 -0.00002036 46 0.00001834 0.00030638 0.00047361 47 0.00035851 -0.00007528 -0.00007836 48 -0.00011910 -0.00032379 0.00016701 49 0.00001147 -0.00002904 -0.00007995 50 0.00001470 0.00003809 -0.00002011 51 -0.00007614 0.00000369 0.00000033 52 -0.00012710 0.00008674 0.00010060 53 0.00007419 -0.00010253 -0.00001398 54 0.00000715 -0.00004206 -0.00001296 55 0.00006994 -0.00012531 -0.00003630 56 0.00000641 -0.00001536 0.00000254 57 -0.00047854 -0.00004424 -0.00036649 58 -0.00006382 0.00033734 0.00054139 59 -0.00006090 -0.00024326 0.00081978 60 0.00073614 0.00015563 0.00012883 61 0.00002785 -0.00003476 0.00006220 62 -0.00049592 -0.00073389 0.00058603 63 -0.00013023 0.00021104 -0.00002138 64 0.00008526 -0.00036716 -0.00059356 65 0.00006307 0.00003491 0.00007416 66 0.00085302 0.00072593 -0.00004900 67 -0.00011466 -0.00008891 0.00013194 68 0.02042188 0.05519169 0.06411806 69 0.01912743 -0.05519594 -0.07047663 70 0.04414912 0.00070706 -0.03471836 71 -0.00434035 0.00765950 0.00073162 72 -0.01377498 0.01285393 0.01471279 73 -0.00476672 -0.00586928 0.00318300 74 0.00773756 0.00244588 0.00675107 75 -0.00196396 -0.00114197 -0.00224984 76 0.00018851 0.00067207 0.00048806 77 0.00095845 0.00637528 -0.00597311 78 -0.00048205 0.00054198 0.00110714 79 -0.00162405 -0.00414494 0.00198863 80 0.00008531 0.00040319 -0.00024782 81 -0.00021588 -0.00012784 -0.00079619 82 0.00047348 0.00122287 -0.00067238 83 -0.00063005 0.00037997 -0.00014304 84 -0.00034738 0.00023445 -0.00002718 85 -0.00059107 0.00028528 -0.00015160 Parallel Gradient: (RMS: 0.000263) 1 0.00013178 -0.00022409 0.00019910 2 0.00006698 -0.00028122 0.00010193 3 -0.00006655 -0.00012807 -0.00011155 4 -0.00008684 0.00033597 -0.00103366 5 0.00010160 0.00068091 0.00115430 6 -0.00019154 0.00018786 -0.00043560 7 0.00011279 0.00001792 -0.00002482 8 0.00015186 -0.00004896 -0.00019897 9 -0.00046832 -0.00012049 0.00044034 10 0.00006616 -0.00023664 -0.00034508 11 0.00046004 0.00005692 0.00007991 12 -0.00001379 -0.00050636 0.00005679 13 0.00024335 -0.00006694 -0.00009409 14 0.00001451 -0.00049577 -0.00012643 15 0.00011113 0.00041281 -0.00004798 16 0.00028729 -0.00005330 0.00014818 17 -0.00025207 0.00022567 0.00010871 18 -0.00004497 0.00010556 0.00010013 19 0.00005003 0.00009658 0.00018170 20 -0.00036559 0.00011130 -0.00022838 21 0.00008843 -0.00010191 -0.00013230 22 0.00008528 0.00007378 0.00002757 23 0.00019181 -0.00021735 -0.00000983 24 -0.00004161 0.00006941 0.00016319 25 -0.00023271 -0.00013602 0.00015755 26 0.00011212 -0.00003665 -0.00001427 27 -0.00009612 0.00013885 0.00006763 28 0.00000570 0.00034692 0.00003989 29 -0.00019961 0.00016857 -0.00046151 30 0.00010245 0.00004089 0.00028491 31 -0.00027496 0.00010130 -0.00015090 32 -0.00013316 0.00050906 0.00013257 33 0.00006124 -0.00034516 -0.00006623 34 0.00017793 -0.00005184 -0.00004343 35 0.00030402 0.00014851 -0.00014662 36 -0.00027014 -0.00031672 0.00007469 37 -0.00038203 -0.00021675 0.00001513 38 0.00037876 0.00013746 -0.00001162 39 0.00008577 0.00007035 0.00013441 40 0.00017332 0.00028654 -0.00013448 41 -0.00010309 0.00011180 0.00011278 42 -0.00029371 -0.00032609 -0.00003767 43 -0.00029450 -0.00013145 0.00008814 44 -0.00005772 0.00002954 0.00014338 45 -0.00011283 -0.00008225 -0.00008955 46 -0.00001478 -0.00021223 -0.00009882 47 0.00029190 0.00023121 -0.00027890 48 -0.00009605 -0.00020252 0.00014682 49 -0.00007648 0.00014214 -0.00000545 50 -0.00010835 0.00003311 -0.00014190 51 0.00000636 -0.00000398 -0.00000797 52 0.00000356 0.00003051 -0.00017370 53 -0.00006467 0.00013826 -0.00035332 54 0.00000836 0.00017638 0.00014678 55 0.00025377 -0.00033293 0.00001394 56 0.00002304 -0.00032928 0.00018783 57 0.00030987 0.00012074 0.00053603 58 -0.00018609 -0.00012951 -0.00023529 59 -0.00006134 -0.00021301 -0.00060609 60 0.00030387 0.00028860 0.00013418 61 0.00004275 0.00003520 -0.00011337 62 -0.00004877 0.00006125 0.00020622 63 -0.00004125 -0.00007917 0.00007438 64 -0.00015350 0.00009801 -0.00009028 65 0.00006287 0.00020288 0.00024898 66 0.00009663 0.00015881 0.00005185 67 0.00008916 0.00002185 0.00018699 68 -0.00034463 0.00007898 -0.00020550 69 0.00043349 0.00059233 -0.00049855 70 0.00011646 -0.00041138 0.00002843 71 -0.00003659 -0.00068294 0.00005552 72 -0.00081010 -0.00032694 -0.00020656 73 0.00004556 -0.00003382 -0.00035283 74 -0.00040945 0.00036398 -0.00016962 75 0.00029189 -0.00056338 0.00063852 76 0.00071877 0.00059608 0.00002321 77 -0.00048432 -0.00013916 0.00008440 78 0.00010700 -0.00040069 0.00027314 79 0.00068158 0.00037026 -0.00006737 80 -0.00065023 -0.00038787 -0.00017515 81 -0.00008101 -0.00011482 0.00041435 82 0.00004390 0.00003409 -0.00007772 83 -0.00005325 -0.00021242 -0.00019049 84 0.00019999 0.00041623 0.00012407 85 0.00000756 0.00024466 0.00040530 Geometry at Step 30 6 -0.4024071 -0.0863978 0.0014653 6 0.0383846 -0.9323959 -1.1755169 6 0.6620483 -0.1353980 1.0847653 6 -0.5144948 1.3379536 -0.5134844 6 -0.6595452 1.7714319 -1.8158749 1 -0.7614435 1.2541837 -2.7566845 6 -0.6884557 -1.7313639 -2.0243185 1 -1.7176535 -2.0517727 -2.0206394 6 0.6106435 -0.5177512 2.4049884 1 -0.1937262 -0.8730621 3.0292440 7 1.8817680 -0.3558894 2.8583968 7 -0.5736688 3.1163483 -1.7336468 7 0.1885856 -2.0743091 -3.0033595 7 -0.3552953 2.4324358 0.2874088 7 -0.3808975 3.5081011 -0.4537831 7 1.3875257 -1.5348356 -2.8060378 7 1.2933729 -0.8399582 -1.6957973 7 1.9533043 0.2192804 0.8342175 7 2.6967279 0.0784518 1.9068761 29 2.8045212 0.2546296 -0.9565512 8 -1.6103371 -0.6646171 0.4664167 6 -2.4730786 0.1950380 1.2232572 1 -2.9483975 0.9463243 0.5822835 1 -3.2388268 -0.4588998 1.6464168 1 -1.9404986 0.7041887 2.0340015 6 -0.1079179 -2.7557233 -4.2762220 1 0.8520332 -3.1081313 -4.6583876 1 -0.7382074 -3.6168894 -4.0470394 6 -0.3376332 4.0433324 -2.8511682 1 -1.1784094 3.9725742 -3.5450899 1 -0.3224646 5.0447500 -2.4150024 6 2.4483167 -0.7442236 4.1647448 1 3.2348213 -0.0188420 4.3813373 1 1.6506010 -0.6302270 4.9000253 6 -0.7908962 -1.7978668 -5.2313535 6 -0.0973268 -0.6782103 -5.7142186 6 -2.1234397 -1.9987978 -5.6054198 6 -0.7325341 0.2259581 -6.5661788 1 0.9359659 -0.5137919 -5.4183975 6 -2.7575244 -1.0951833 -6.4637556 1 -2.6653618 -2.8619689 -5.2263518 6 -2.0639441 0.0175107 -6.9443245 1 -0.1884027 1.0888077 -6.9407222 1 -3.7921459 -1.2602757 -6.7516476 1 -2.5571318 0.7202370 -7.6105856 6 2.9805742 -2.1610417 4.1222832 6 2.2897987 -3.1942023 4.7643037 6 4.1614755 -2.4499008 3.4222956 6 2.7737415 -4.5043503 4.7132150 1 1.3757621 -2.9730330 5.3101290 6 4.6417218 -3.7589676 3.3680383 1 4.7012999 -1.6511333 2.9204579 6 3.9485036 -4.7887509 4.0136530 1 2.2337760 -5.2988717 5.2205765 1 5.5595871 -3.9740933 2.8280268 1 4.3256039 -5.8073932 3.9751745 6 0.9746026 3.6728337 -3.5140776 6 0.9988757 3.1135078 -4.7953680 6 2.1676598 3.7785487 -2.7839417 6 2.2053328 2.6657612 -5.3450151 1 0.0740057 3.0134956 -5.3576644 6 3.3697758 3.3297796 -3.3299664 1 2.1469867 4.1929793 -1.7788729 6 3.3892206 2.7670822 -4.6114118 1 2.2160186 2.2319198 -6.3411912 1 4.2871840 3.4030295 -2.7560963 1 4.3252442 2.4061878 -5.0285996 7 4.2746024 1.3125578 -0.4103623 16 5.2673483 0.7109778 -1.5050449 8 4.1529787 -0.0439889 -2.3078374 8 6.1094724 1.6497168 -2.2527596 6 6.3036389 -0.5739585 -0.8385121 6 5.7213576 -1.7927793 -0.4665117 6 7.6404256 -0.2920414 -0.5538714 6 6.4995896 -2.7374985 0.1916587 1 4.6828074 -1.9996650 -0.7029898 6 8.3999641 -1.2494834 0.1186137 1 8.0810566 0.6539910 -0.8493227 6 7.8453373 -2.4761853 0.5088466 1 6.0565393 -3.6905951 0.4682239 1 9.4402203 -1.0369105 0.3488579 6 8.6585114 -3.4886067 1.2740580 1 8.5181917 -4.4986030 0.8717273 1 9.7259841 -3.2490603 1.2471452 1 8.3488137 -3.5121435 2.3276948 Energy of First State: -2759.6110133800 Energy of Second State: -2759.6110086600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001215 (0.000700) NO RMS Gradient El.: 0.000250 (0.000500) YES Max Change of X: 0.003862 (0.004000) YES RMS Change of X: 0.000854 (0.002500) YES Difference in E: 0.000005 (0.000050) YES Overall Effective Gradient: 1 -0.00017279 -0.00015945 0.00000008 2 -0.00037859 -0.00048106 -0.00014729 3 -0.00013350 -0.00021451 0.00029018 4 0.00015778 -0.00026699 0.00046971 5 -0.00025889 -0.00032348 -0.00121465 6 -0.00014284 0.00058237 0.00045042 7 0.00086072 0.00007428 -0.00022518 8 -0.00012560 0.00000516 -0.00004248 9 0.00012680 0.00007704 0.00008928 10 0.00003290 -0.00025632 -0.00024766 11 0.00016703 0.00001190 0.00027172 12 0.00002709 0.00046031 0.00022040 13 -0.00021525 -0.00011747 -0.00005657 14 -0.00001727 -0.00011605 -0.00052735 15 0.00006968 0.00002112 0.00031997 16 0.00040992 -0.00006018 0.00008347 17 -0.00010381 0.00046815 0.00044330 18 0.00022827 0.00019781 0.00030379 19 -0.00012621 -0.00010128 0.00017523 20 -0.00032351 0.00008044 -0.00046248 21 0.00001634 0.00015362 0.00001393 22 0.00032918 -0.00036578 -0.00026530 23 0.00002344 -0.00000204 0.00007278 24 -0.00012027 0.00007771 0.00012068 25 -0.00014230 -0.00004020 0.00013417 26 0.00061863 0.00016670 0.00003959 27 -0.00015503 0.00013312 0.00005515 28 -0.00026060 0.00007660 0.00008283 29 0.00013746 -0.00008300 -0.00014641 30 -0.00008033 -0.00001826 0.00003488 31 -0.00018822 0.00014458 -0.00008267 32 0.00029133 0.00001181 -0.00035108 33 0.00000387 -0.00019511 0.00008375 34 -0.00000464 0.00008593 0.00012076 35 -0.00015724 -0.00034679 0.00001453 36 -0.00006366 0.00003201 0.00002119 37 0.00008624 0.00007993 0.00006625 38 0.00000981 -0.00021724 0.00016134 39 0.00001521 0.00001975 0.00006523 40 -0.00012486 -0.00000427 0.00004537 41 -0.00015280 -0.00000751 0.00011694 42 0.00014729 0.00001446 -0.00029310 43 -0.00013382 0.00013218 -0.00008389 44 -0.00005067 0.00002209 0.00008387 45 -0.00023855 0.00003421 -0.00010824 46 -0.00017057 0.00016501 -0.00041386 47 0.00012022 0.00008039 -0.00009793 48 -0.00003323 -0.00006830 0.00011272 49 0.00009255 0.00009681 -0.00005295 50 0.00004454 0.00001009 -0.00020521 51 0.00012815 -0.00005081 -0.00000894 52 0.00000064 -0.00002902 -0.00014042 53 -0.00026247 0.00017037 -0.00021156 54 0.00009379 0.00028122 0.00007068 55 0.00002262 -0.00027067 0.00014222 56 0.00000573 -0.00036815 0.00012239 57 0.00030700 -0.00005842 -0.00037540 58 -0.00023080 0.00013025 0.00038494 59 -0.00044954 0.00012943 0.00027312 60 0.00020814 0.00007221 -0.00020796 61 0.00008432 0.00004814 -0.00007709 62 0.00047550 -0.00019312 -0.00024201 63 -0.00003369 -0.00017281 -0.00022229 64 -0.00025039 0.00039124 0.00036828 65 0.00008332 0.00030011 0.00034122 66 -0.00011883 0.00019140 -0.00007752 67 0.00019625 -0.00009226 0.00010753 68 -0.00009015 0.00006271 -0.00041579 69 -0.00034244 -0.00008077 0.00006532 70 0.00021505 -0.00021740 0.00009084 71 0.00031339 -0.00023980 -0.00030311 72 -0.00022198 0.00023480 -0.00044761 73 0.00022154 -0.00050212 0.00016136 74 -0.00073775 -0.00019598 0.00020913 75 0.00030491 0.00017830 0.00015453 76 0.00060360 0.00046352 0.00001270 77 -0.00047469 0.00060126 -0.00035973 78 0.00019611 -0.00040861 0.00026307 79 -0.00002667 -0.00014825 0.00007972 80 -0.00048101 -0.00045851 -0.00005731 81 -0.00005779 -0.00023846 0.00047143 82 0.00043171 -0.00018299 0.00005023 83 -0.00001903 -0.00010914 -0.00018377 84 0.00014403 0.00038847 -0.00001089 85 -0.00017978 0.00030359 0.00043348 Difference Gradient: (RMS * DE: 0.009403) 1 0.00256230 -0.00032029 0.00015422 2 -0.00002357 -0.00139991 -0.00272794 3 0.00487163 0.00025734 0.00681902 4 -0.00033638 -0.00038892 0.00014625 5 -0.00013226 -0.00015842 0.00027170 6 0.00006099 -0.00000438 0.00008965 7 -0.00131333 -0.00030587 -0.00003181 8 0.00006571 -0.00016173 -0.00016930 9 -0.00152810 -0.00104547 0.00142608 10 0.00057551 -0.00020628 0.00058263 11 -0.00110815 -0.00322762 0.00763313 12 0.00000774 0.00045432 -0.00040663 13 -0.00237446 -0.00240735 -0.00163187 14 -0.00022713 0.00000091 -0.00026686 15 0.00014648 0.00063626 -0.00005523 16 -0.00226670 -0.00037474 -0.00021019 17 -0.00140977 0.00024813 -0.00266736 18 -0.01419472 -0.00093911 0.00782489 19 -0.00331960 0.00101433 -0.00149261 20 -0.04230847 -0.01380928 0.00512704 21 -0.00174505 0.00039279 0.00039177 22 0.00069153 -0.00068408 -0.00044084 23 -0.00011415 0.00012826 0.00000801 24 -0.00014409 0.00004907 0.00008785 25 0.00002434 0.00006926 0.00006440 26 -0.00013487 0.00040257 0.00134844 27 0.00001562 0.00003039 -0.00010347 28 -0.00008522 -0.00011123 -0.00034126 29 -0.00008760 -0.00023643 0.00039599 30 0.00005821 0.00001930 -0.00007455 31 0.00002857 0.00004293 -0.00004988 32 -0.00166009 0.00025364 -0.00159430 33 0.00014744 -0.00004242 0.00017105 34 0.00028829 -0.00020582 0.00045274 35 0.00004232 -0.00033083 -0.00006322 36 0.00002302 0.00002590 -0.00005642 37 0.00008156 0.00014287 -0.00013457 38 -0.00007542 -0.00003893 0.00000146 39 -0.00005033 -0.00004744 0.00009551 40 -0.00003953 0.00002284 0.00001676 41 0.00000562 -0.00001431 0.00000930 42 -0.00000961 0.00004799 -0.00003722 43 0.00001177 0.00002537 -0.00001636 44 -0.00003451 0.00001570 -0.00001536 45 -0.00002047 0.00001334 -0.00002024 46 0.00001863 0.00030650 0.00047357 47 0.00035856 -0.00007508 -0.00007859 48 -0.00011919 -0.00032386 0.00016686 49 0.00001136 -0.00002898 -0.00008007 50 0.00001482 0.00003802 -0.00002012 51 -0.00007612 0.00000394 -0.00000001 52 -0.00012712 0.00008672 0.00010063 53 0.00007438 -0.00010251 -0.00001375 54 0.00000715 -0.00004205 -0.00001300 55 0.00006988 -0.00012578 -0.00003586 56 0.00000638 -0.00001538 0.00000251 57 -0.00047837 -0.00004618 -0.00036529 58 -0.00006362 0.00033727 0.00053928 59 -0.00005945 -0.00024316 0.00081618 60 0.00073350 0.00015491 0.00012779 61 0.00002769 -0.00003446 0.00006206 62 -0.00048636 -0.00072624 0.00058001 63 -0.00012960 0.00021120 -0.00002120 64 0.00008208 -0.00036371 -0.00059281 65 0.00006249 0.00003434 0.00007376 66 0.00084480 0.00071999 -0.00005276 67 -0.00011400 -0.00008815 0.00013146 68 0.02040615 0.05519377 0.06412500 69 0.01915109 -0.05519757 -0.07044914 70 0.04413578 0.00070645 -0.03466773 71 -0.00434897 0.00766115 0.00072885 72 -0.01378496 0.01284408 0.01469087 73 -0.00476692 -0.00587268 0.00318137 74 0.00775048 0.00244904 0.00675272 75 -0.00196670 -0.00114202 -0.00223666 76 0.00019255 0.00066989 0.00048463 77 0.00094854 0.00639263 -0.00598278 78 -0.00047990 0.00054291 0.00110902 79 -0.00163550 -0.00415805 0.00199444 80 0.00008545 0.00040419 -0.00024806 81 -0.00021616 -0.00012828 -0.00079858 82 0.00047652 0.00122434 -0.00067399 83 -0.00063049 0.00037999 -0.00014277 84 -0.00034685 0.00023396 -0.00002702 85 -0.00059309 0.00028616 -0.00015127 Parallel Gradient: (RMS: 0.000250) 1 -0.00017110 -0.00015966 0.00000018 2 -0.00037861 -0.00048198 -0.00014909 3 -0.00013028 -0.00021434 0.00029468 4 0.00015755 -0.00026725 0.00046981 5 -0.00025898 -0.00032358 -0.00121447 6 -0.00014280 0.00058237 0.00045048 7 0.00085986 0.00007408 -0.00022520 8 -0.00012555 0.00000505 -0.00004260 9 0.00012579 0.00007635 0.00009022 10 0.00003328 -0.00025646 -0.00024727 11 0.00016629 0.00000977 0.00027676 12 0.00002709 0.00046061 0.00022013 13 -0.00021682 -0.00011906 -0.00005765 14 -0.00001742 -0.00011605 -0.00052753 15 0.00006977 0.00002154 0.00031994 16 0.00040842 -0.00006043 0.00008333 17 -0.00010475 0.00046831 0.00044154 18 0.00021889 0.00019719 0.00030896 19 -0.00012840 -0.00010061 0.00017424 20 -0.00035146 0.00007131 -0.00045910 21 0.00001519 0.00015388 0.00001419 22 0.00032963 -0.00036624 -0.00026559 23 0.00002336 -0.00000195 0.00007278 24 -0.00012037 0.00007775 0.00012073 25 -0.00014228 -0.00004015 0.00013421 26 0.00061854 0.00016696 0.00004048 27 -0.00015502 0.00013314 0.00005508 28 -0.00026066 0.00007652 0.00008261 29 0.00013740 -0.00008316 -0.00014615 30 -0.00008029 -0.00001825 0.00003483 31 -0.00018820 0.00014460 -0.00008270 32 0.00029023 0.00001198 -0.00035214 33 0.00000397 -0.00019514 0.00008386 34 -0.00000445 0.00008580 0.00012106 35 -0.00015721 -0.00034700 0.00001449 36 -0.00006365 0.00003203 0.00002115 37 0.00008629 0.00008002 0.00006616 38 0.00000976 -0.00021727 0.00016134 39 0.00001517 0.00001972 0.00006529 40 -0.00012489 -0.00000426 0.00004538 41 -0.00015280 -0.00000752 0.00011694 42 0.00014728 0.00001449 -0.00029312 43 -0.00013381 0.00013220 -0.00008390 44 -0.00005069 0.00002210 0.00008386 45 -0.00023857 0.00003422 -0.00010825 46 -0.00017056 0.00016521 -0.00041354 47 0.00012046 0.00008034 -0.00009798 48 -0.00003331 -0.00006851 0.00011283 49 0.00009256 0.00009679 -0.00005301 50 0.00004455 0.00001011 -0.00020522 51 0.00012810 -0.00005081 -0.00000894 52 0.00000056 -0.00002896 -0.00014035 53 -0.00026242 0.00017030 -0.00021157 54 0.00009379 0.00028119 0.00007067 55 0.00002266 -0.00027075 0.00014219 56 0.00000573 -0.00036816 0.00012240 57 0.00030668 -0.00005845 -0.00037564 58 -0.00023084 0.00013048 0.00038530 59 -0.00044958 0.00012927 0.00027366 60 0.00020862 0.00007231 -0.00020788 61 0.00008433 0.00004812 -0.00007705 62 0.00047517 -0.00019360 -0.00024163 63 -0.00003377 -0.00017267 -0.00022231 64 -0.00025034 0.00039100 0.00036789 65 0.00008336 0.00030014 0.00034127 66 -0.00011828 0.00019187 -0.00007755 67 0.00019618 -0.00009231 0.00010761 68 -0.00007666 0.00009918 -0.00037342 69 -0.00032978 -0.00011725 0.00001876 70 0.00024421 -0.00021693 0.00006793 71 0.00031051 -0.00023474 -0.00030263 72 -0.00023109 0.00024328 -0.00043790 73 0.00021839 -0.00050600 0.00016346 74 -0.00073263 -0.00019436 0.00021359 75 0.00030361 0.00017755 0.00015305 76 0.00060373 0.00046396 0.00001302 77 -0.00047407 0.00060548 -0.00036368 78 0.00019580 -0.00040825 0.00026380 79 -0.00002775 -0.00015100 0.00008104 80 -0.00048095 -0.00045824 -0.00005747 81 -0.00005793 -0.00023855 0.00047091 82 0.00043203 -0.00018218 0.00004979 83 -0.00001944 -0.00010889 -0.00018386 84 0.00014380 0.00038863 -0.00001090 85 -0.00018017 0.00030378 0.00043338 Geometry at Step 31 6 -0.4030281 -0.0866349 0.0016908 6 0.0377700 -0.9325541 -1.1753879 6 0.6616462 -0.1354505 1.0849482 6 -0.5149772 1.3373741 -0.5134428 6 -0.6603740 1.7707909 -1.8154910 1 -0.7632670 1.2530862 -2.7565933 6 -0.6888932 -1.7315086 -2.0240515 1 -1.7183642 -2.0513938 -2.0199752 6 0.6103062 -0.5173452 2.4054569 1 -0.1938317 -0.8718288 3.0304572 7 1.8811798 -0.3554864 2.8586791 7 -0.5738003 3.1156636 -1.7338009 7 0.1883674 -2.0744875 -3.0030550 7 -0.3549721 2.4319145 0.2876562 7 -0.3804731 3.5072232 -0.4539543 7 1.3870519 -1.5349804 -2.8055115 7 1.2930369 -0.8404557 -1.6954383 7 1.9528470 0.2187110 0.8343313 7 2.6964968 0.0781087 1.9070373 29 2.8046261 0.2544052 -0.9561175 8 -1.6113728 -0.6646310 0.4662236 6 -2.4741085 0.1954372 1.2230230 1 -2.9490119 0.9474911 0.5826235 1 -3.2401359 -0.4584349 1.6453262 1 -1.9409484 0.7039104 2.0336425 6 -0.1080761 -2.7562211 -4.2760277 1 0.8524277 -3.1087339 -4.6580487 1 -0.7382410 -3.6173543 -4.0471447 6 -0.3373174 4.0430564 -2.8506505 1 -1.1781177 3.9730048 -3.5449649 1 -0.3210591 5.0440860 -2.4140130 6 2.4476659 -0.7439925 4.1652062 1 3.2334076 -0.0175891 4.3825618 1 1.6498301 -0.6305108 4.8999746 6 -0.7903659 -1.7979080 -5.2312402 6 -0.0968340 -0.6781884 -5.7140874 6 -2.1228407 -1.9987066 -5.6058074 6 -0.7320471 0.2262852 -6.5660250 1 0.9365339 -0.5141256 -5.4187129 6 -2.7568833 -1.0950246 -6.4639961 1 -2.6646287 -2.8622787 -5.2274081 6 -2.0634241 0.0180349 -6.9442250 1 -0.1874521 1.0889415 -6.9405816 1 -3.7913930 -1.2603918 -6.7525135 1 -2.5566432 0.7212429 -7.6099983 6 2.9806931 -2.1604657 4.1222379 6 2.2902831 -3.1936757 4.7644107 6 4.1615809 -2.4487281 3.4221304 6 2.7742952 -4.5037841 4.7129965 1 1.3765607 -2.9725816 5.3108194 6 4.6417418 -3.7578144 3.3677991 1 4.7016277 -1.6499952 2.9206277 6 3.9488579 -4.7879978 4.0131240 1 2.2345378 -5.2985285 5.2201703 1 5.5594588 -3.9725177 2.8276290 1 4.3255231 -5.8063806 3.9732748 6 0.9744771 3.6726492 -3.5142403 6 0.9982514 3.1126980 -4.7952284 6 2.1681252 3.7794666 -2.7847764 6 2.2043187 2.6649747 -5.3454804 1 0.0728488 3.0121098 -5.3564985 6 3.3698534 3.3309796 -3.3317419 1 2.1478696 4.1948197 -1.7800714 6 3.3886134 2.7673356 -4.6129637 1 2.2144942 2.2309450 -6.3419242 1 4.2878127 3.4050153 -2.7588325 1 4.3243721 2.4065207 -5.0306083 7 4.2745966 1.3124383 -0.4095530 16 5.2676539 0.7108346 -1.5040486 8 4.1532934 -0.0437839 -2.3073258 8 6.1094023 1.6500527 -2.2514211 6 6.3039464 -0.5739971 -0.8369040 6 5.7209182 -1.7918375 -0.4638702 6 7.6412946 -0.2927515 -0.5536541 6 6.4992057 -2.7372390 0.1929809 1 4.6815312 -1.9996794 -0.6991279 6 8.4011154 -1.2509289 0.1181395 1 8.0818717 0.6529971 -0.8500662 6 7.8455591 -2.4769463 0.5088315 1 6.0572483 -3.6897512 0.4709359 1 9.4413895 -1.0388192 0.3466864 6 8.6590711 -3.4898468 1.2730151 1 8.5185432 -4.4997192 0.8706519 1 9.7267403 -3.2509507 1.2446482 1 8.3502544 -3.5138010 2.3265025 Energy of First State: -2759.6110207200 Energy of Second State: -2759.6110394500 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001170 (0.000700) NO RMS Gradient El.: 0.000236 (0.000500) YES Max Change of X: 0.004363 (0.004000) NO RMS Change of X: 0.000977 (0.002500) YES Difference in E: 0.000019 (0.000050) YES Overall Effective Gradient: 1 -0.00012483 0.00002270 0.00013402 2 -0.00067061 -0.00048922 -0.00042807 3 0.00017071 -0.00003480 0.00010428 4 0.00007609 -0.00046187 -0.00016966 5 -0.00014578 0.00007868 0.00008762 6 -0.00024915 0.00021362 -0.00021986 7 0.00105079 0.00013943 -0.00011009 8 -0.00029751 0.00004120 0.00006619 9 0.00042939 0.00000068 0.00023480 10 0.00011749 -0.00022362 -0.00016312 11 -0.00038080 0.00008827 0.00003787 12 -0.00000586 0.00048464 -0.00030920 13 0.00026204 0.00018089 0.00006906 14 0.00008353 0.00004237 0.00003751 15 -0.00001743 -0.00038567 0.00011558 16 0.00007975 0.00021813 0.00047706 17 -0.00004132 0.00003201 0.00002607 18 -0.00015884 0.00009523 0.00035484 19 0.00018857 -0.00013355 0.00025377 20 -0.00028746 0.00009395 -0.00040224 21 -0.00003864 -0.00004777 -0.00000975 22 0.00001443 -0.00028337 -0.00004493 23 -0.00003978 0.00007452 0.00019944 24 0.00000991 0.00013427 -0.00007317 25 -0.00007201 -0.00007491 -0.00007434 26 -0.00024461 -0.00013423 0.00022103 27 0.00034624 -0.00003956 -0.00014840 28 -0.00011073 0.00015800 0.00001264 29 0.00035703 0.00008512 0.00041215 30 -0.00021306 -0.00011065 -0.00021055 31 -0.00005245 -0.00000121 -0.00016432 32 -0.00012424 -0.00040986 -0.00004360 33 0.00015404 0.00011399 0.00020521 34 0.00030106 0.00012829 -0.00013602 35 0.00003307 -0.00035094 0.00015792 36 0.00007431 0.00003361 0.00013091 37 0.00008723 0.00020380 0.00003101 38 -0.00021572 -0.00008650 0.00001967 39 -0.00009993 -0.00003803 -0.00000354 40 -0.00003156 -0.00014979 0.00022052 41 -0.00013229 -0.00004878 0.00010026 42 0.00018602 0.00008004 -0.00038851 43 -0.00003780 0.00018705 -0.00013604 44 -0.00016033 -0.00000551 0.00000290 45 -0.00024003 0.00011037 -0.00009219 46 -0.00009832 -0.00013345 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0.00042998 0.00035420 74 -0.00064170 0.00019511 0.00016896 75 -0.00058066 -0.00035028 -0.00015005 76 -0.00024692 -0.00002707 -0.00009653 77 0.00046245 0.00009696 0.00011711 78 0.00012931 -0.00038627 0.00024030 79 -0.00019338 -0.00015396 0.00014499 80 0.00010301 0.00013633 -0.00007673 81 -0.00057921 -0.00024422 0.00027618 82 0.00019480 -0.00008924 0.00048661 83 0.00011320 -0.00001634 -0.00009402 84 0.00026514 0.00031319 -0.00013972 85 -0.00014701 0.00027298 -0.00001598 Difference Gradient: (RMS * DE: 0.009401) 1 0.00256164 -0.00032053 0.00015432 2 -0.00002502 -0.00140049 -0.00272586 3 0.00487047 0.00025457 0.00682049 4 -0.00033576 -0.00038844 0.00014529 5 -0.00013217 -0.00015821 0.00027158 6 0.00006073 -0.00000423 0.00008956 7 -0.00131236 -0.00030554 -0.00003105 8 0.00006536 -0.00016131 -0.00016917 9 -0.00152846 -0.00104234 0.00142696 10 0.00057603 -0.00020607 0.00058313 11 -0.00110372 -0.00322000 0.00763001 12 0.00000752 0.00045469 -0.00040653 13 -0.00237496 -0.00240623 -0.00163137 14 -0.00022728 0.00000107 -0.00026615 15 0.00014662 0.00063516 -0.00005575 16 -0.00226278 -0.00037880 -0.00021570 17 -0.00140863 0.00025512 -0.00266040 18 -0.01420499 -0.00095632 0.00780966 19 -0.00331985 0.00101240 -0.00150125 20 -0.04229458 -0.01382061 0.00512538 21 -0.00174288 0.00039246 0.00039133 22 0.00069025 -0.00068357 -0.00044041 23 -0.00011403 0.00012814 0.00000820 24 -0.00014388 0.00004923 0.00008766 25 0.00002461 0.00006925 0.00006424 26 -0.00013465 0.00040285 0.00134826 27 0.00001575 0.00003033 -0.00010340 28 -0.00008505 -0.00011093 -0.00034102 29 -0.00008739 -0.00023657 0.00039520 30 0.00005793 0.00001934 -0.00007436 31 0.00002839 0.00004285 -0.00004964 32 -0.00166000 0.00025437 -0.00159077 33 0.00014781 -0.00004234 0.00017128 34 0.00028853 -0.00020597 0.00045250 35 0.00004235 -0.00033028 -0.00006360 36 0.00002293 0.00002560 -0.00005620 37 0.00008166 0.00014295 -0.00013437 38 -0.00007540 -0.00003892 0.00000146 39 -0.00005041 -0.00004719 0.00009523 40 -0.00003946 0.00002283 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-0.00008743 0.00013080 68 0.02038706 0.05520581 0.06411943 69 0.01919411 -0.05519518 -0.07042112 70 0.04411866 0.00072150 -0.03464040 71 -0.00436587 0.00766483 0.00073280 72 -0.01377930 0.01280665 0.01469318 73 -0.00476794 -0.00585424 0.00316229 74 0.00773697 0.00245726 0.00673107 75 -0.00195268 -0.00113542 -0.00221943 76 0.00019878 0.00066714 0.00048066 77 0.00094087 0.00637422 -0.00597823 78 -0.00047705 0.00054533 0.00111080 79 -0.00164554 -0.00415111 0.00199112 80 0.00008406 0.00040253 -0.00024837 81 -0.00021592 -0.00012715 -0.00079892 82 0.00047830 0.00122272 -0.00067057 83 -0.00062885 0.00038003 -0.00014216 84 -0.00034579 0.00023277 -0.00002698 85 -0.00059269 0.00028503 -0.00015064 Parallel Gradient: (RMS: 0.000234) 1 -0.00013155 0.00002354 0.00013361 2 -0.00067054 -0.00048554 -0.00042092 3 0.00015794 -0.00003546 0.00008639 4 0.00007697 -0.00046085 -0.00017005 5 -0.00014544 0.00007909 0.00008691 6 -0.00024931 0.00021363 -0.00022010 7 0.00105423 0.00014024 -0.00011000 8 -0.00029769 0.00004162 0.00006663 9 0.00043339 0.00000342 0.00023106 10 0.00011598 -0.00022308 -0.00016465 11 -0.00037790 0.00009672 0.00001786 12 -0.00000588 0.00048345 -0.00030813 13 0.00026827 0.00018720 0.00007334 14 0.00008413 0.00004237 0.00003821 15 -0.00001781 -0.00038734 0.00011573 16 0.00008569 0.00021912 0.00047763 17 -0.00003763 0.00003134 0.00003305 18 -0.00012159 0.00009774 0.00033436 19 0.00019727 -0.00013621 0.00025771 20 -0.00017656 0.00013019 -0.00041568 21 -0.00003407 -0.00004880 -0.00001078 22 0.00001262 -0.00028157 -0.00004378 23 -0.00003948 0.00007418 0.00019941 24 0.00001029 0.00013414 -0.00007340 25 -0.00007208 -0.00007509 -0.00007451 26 -0.00024426 -0.00013528 0.00021750 27 0.00034620 -0.00003964 -0.00014813 28 -0.00011050 0.00015829 0.00001353 29 0.00035726 0.00008574 0.00041112 30 -0.00021321 -0.00011071 -0.00021036 31 -0.00005252 -0.00000132 -0.00016419 32 -0.00011988 -0.00041053 -0.00003942 33 0.00015365 0.00011410 0.00020476 34 0.00030030 0.00012883 -0.00013721 35 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0.00001206 62 0.00030551 -0.00006825 -0.00017306 63 -0.00007137 -0.00013425 -0.00020894 64 -0.00025752 0.00028295 0.00005360 65 0.00009958 0.00019177 -0.00005199 66 -0.00012924 0.00020465 -0.00009813 67 0.00009144 -0.00008855 0.00012653 68 -0.00006467 0.00017517 -0.00040042 69 -0.00004463 -0.00025036 -0.00007220 70 0.00007525 -0.00015424 -0.00003901 71 0.00008599 -0.00023847 -0.00020781 72 -0.00027105 -0.00023507 -0.00025487 73 0.00118234 0.00044533 0.00034591 74 -0.00066199 0.00018866 0.00015131 75 -0.00057554 -0.00034730 -0.00014423 76 -0.00024744 -0.00002882 -0.00009779 77 0.00045999 0.00008024 0.00013279 78 0.00013056 -0.00038770 0.00023739 79 -0.00018907 -0.00014307 0.00013977 80 0.00010279 0.00013528 -0.00007608 81 -0.00057865 -0.00024389 0.00027827 82 0.00019355 -0.00009245 0.00048837 83 0.00011485 -0.00001733 -0.00009365 84 0.00026605 0.00031258 -0.00013965 85 -0.00014546 0.00027223 -0.00001559 Geometry at Step 32 6 -0.4036266 -0.0868536 0.0018349 6 0.0373726 -0.9326128 -1.1751279 6 0.6610590 -0.1354783 1.0851298 6 -0.5156217 1.3369522 -0.5130291 6 -0.6612715 1.7698186 -1.8155207 1 -0.7651234 1.2517802 -2.7561480 6 -0.6897681 -1.7315727 -2.0235856 1 -1.7191114 -2.0511352 -2.0193925 6 0.6096163 -0.5167749 2.4057010 1 -0.1941473 -0.8701918 3.0319319 7 1.8807210 -0.3551042 2.8590129 7 -0.5739093 3.1147302 -1.7336865 7 0.1877775 -2.0748625 -3.0027284 7 -0.3547424 2.4313325 0.2878234 7 -0.3799999 3.5065142 -0.4541998 7 1.3865260 -1.5353573 -2.8053154 7 1.2926291 -0.8409875 -1.6949782 7 1.9524351 0.2180233 0.8342364 7 2.6961395 0.0778693 1.9070648 29 2.8050366 0.2540993 -0.9552959 8 -1.6124255 -0.6646711 0.4661147 6 -2.4752845 0.1961418 1.2228664 1 -2.9495815 0.9486905 0.5827985 1 -3.2415933 -0.4579659 1.6441985 1 -1.9414394 0.7036821 2.0333564 6 -0.1079766 -2.7566897 -4.2760657 1 0.8525190 -3.1094502 -4.6575766 1 -0.7382346 -3.6179851 -4.0472918 6 -0.3372004 4.0426978 -2.8503999 1 -1.1776160 3.9736027 -3.5446427 1 -0.3194639 5.0433303 -2.4127633 6 2.4469976 -0.7433818 4.1657868 1 3.2316368 -0.0162660 4.3837760 1 1.6487143 -0.6310152 4.9000346 6 -0.7898606 -1.7977788 -5.2312781 6 -0.0963070 -0.6781449 -5.7140985 6 -2.1221936 -1.9987074 -5.6063253 6 -0.7313644 0.2266725 -6.5658404 1 0.9372517 -0.5144794 -5.4190860 6 -2.7562043 -1.0947914 -6.4644103 1 -2.6637129 -2.8626249 -5.2286703 6 -2.0629345 0.0186432 -6.9438553 1 -0.1863651 1.0889928 -6.9402943 1 -3.7904424 -1.2604985 -6.7534608 1 -2.5559022 0.7222524 -7.6092720 6 2.9809592 -2.1597094 4.1225991 6 2.2907803 -3.1932385 4.7646897 6 4.1617185 -2.4475424 3.4220280 6 2.7748137 -4.5032826 4.7128308 1 1.3774587 -2.9720657 5.3117330 6 4.6418102 -3.7565114 3.3674547 1 4.7020616 -1.6486795 2.9209129 6 3.9492839 -4.7868982 4.0125589 1 2.2352578 -5.2983639 5.2196706 1 5.5593885 -3.9706730 2.8269876 1 4.3255810 -5.8053183 3.9711349 6 0.9744329 3.6724310 -3.5140826 6 0.9974563 3.1118092 -4.7951297 6 2.1686210 3.7804452 -2.7860091 6 2.2031747 2.6638914 -5.3463037 1 0.0714681 3.0105396 -5.3552694 6 3.3699283 3.3322504 -3.3337885 1 2.1489394 4.1969582 -1.7813456 6 3.3879999 2.7674945 -4.6146351 1 2.2126915 2.2296461 -6.3426448 1 4.2885938 3.4070305 -2.7617862 1 4.3233884 2.4069601 -5.0329753 7 4.2746506 1.3120799 -0.4084496 16 5.2678573 0.7108636 -1.5026707 8 4.1535178 -0.0434143 -2.3065494 8 6.1092563 1.6507081 -2.2499096 6 6.3044797 -0.5738313 -0.8349635 6 5.7196089 -1.7911550 -0.4611103 6 7.6428090 -0.2937468 -0.5534886 6 6.4992007 -2.7366038 0.1945377 1 4.6802966 -1.9995382 -0.6947650 6 8.4020117 -1.2525113 0.1174748 1 8.0828337 0.6522423 -0.8511032 6 7.8460157 -2.4777083 0.5087056 1 6.0578095 -3.6890299 0.4739363 1 9.4432308 -1.0408477 0.3440626 6 8.6594973 -3.4911323 1.2714270 1 8.5188765 -4.5010258 0.8695415 1 9.7273771 -3.2532248 1.2419554 1 8.3519993 -3.5158762 2.3252600 Energy of First State: -2759.6110276400 Energy of Second State: -2759.6110287600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000799 (0.000700) NO RMS Gradient El.: 0.000205 (0.000500) YES Max Change of X: 0.002808 (0.004000) YES RMS Change of X: 0.000662 (0.002500) YES Difference in E: 0.000001 (0.000050) YES Overall Effective Gradient: 1 0.00003775 0.00009669 -0.00011410 2 -0.00036770 -0.00015666 -0.00033555 3 0.00022316 0.00007796 0.00018636 4 0.00005310 -0.00038100 0.00037558 5 -0.00022887 -0.00030476 -0.00079918 6 -0.00026810 0.00024671 -0.00000734 7 0.00013299 0.00007286 0.00025242 8 -0.00002707 0.00014296 0.00008348 9 0.00013362 0.00001063 -0.00031172 10 0.00014146 -0.00022557 0.00006514 11 -0.00022119 0.00002301 0.00033809 12 0.00001526 0.00029440 0.00023667 13 0.00039271 0.00012929 0.00000507 14 0.00010358 -0.00010848 0.00020125 15 -0.00002081 -0.00029959 -0.00007718 16 0.00027873 0.00024479 0.00010626 17 -0.00036361 -0.00012862 0.00023174 18 -0.00020680 0.00002290 0.00001214 19 0.00038120 -0.00002618 0.00017969 20 0.00013614 0.00026008 -0.00016213 21 -0.00002530 -0.00038498 -0.00005332 22 -0.00038922 0.00029782 0.00025690 23 -0.00003974 0.00003386 0.00035087 24 0.00004468 0.00003688 -0.00022092 25 0.00000371 -0.00018341 -0.00031913 26 0.00010900 -0.00030659 -0.00002822 27 0.00020728 -0.00008807 -0.00011849 28 -0.00014576 -0.00004702 0.00011630 29 -0.00019934 0.00006471 -0.00020374 30 0.00019564 -0.00010204 0.00000533 31 0.00015245 0.00004875 -0.00008834 32 -0.00007807 -0.00009507 0.00021226 33 -0.00007500 0.00001777 0.00016599 34 0.00042929 0.00007244 -0.00024225 35 0.00013737 0.00000164 0.00016524 36 -0.00010306 -0.00003749 0.00012190 37 0.00003240 0.00002180 0.00015405 38 -0.00004673 0.00017582 -0.00012052 39 -0.00006721 -0.00005600 -0.00002938 40 -0.00009765 -0.00004849 0.00008321 41 -0.00003012 0.00004340 0.00003498 42 -0.00011278 0.00000396 -0.00035030 43 -0.00003232 0.00005491 -0.00009211 44 -0.00006829 -0.00002556 0.00000453 45 -0.00014529 0.00008986 -0.00002310 46 -0.00001433 -0.00028901 -0.00050238 47 0.00006945 0.00005775 -0.00022094 48 0.00007854 -0.00003204 -0.00019449 49 0.00006187 0.00010929 -0.00002258 50 0.00008437 0.00006045 -0.00011876 51 -0.00008948 -0.00012793 0.00014874 52 0.00014643 -0.00005694 -0.00010541 53 0.00006269 -0.00012504 0.00003442 54 0.00014775 0.00027480 0.00001961 55 -0.00018891 -0.00008010 0.00023744 56 -0.00023012 0.00007312 -0.00007112 57 -0.00003480 0.00026479 0.00014410 58 -0.00005801 0.00015311 -0.00005090 59 -0.00001053 -0.00012191 -0.00006320 60 0.00033289 -0.00011813 0.00000709 61 0.00008052 0.00007984 0.00007020 62 -0.00016863 0.00013767 -0.00008226 63 -0.00013070 0.00008705 0.00023717 64 0.00003738 0.00020067 0.00004331 65 0.00009120 0.00023434 -0.00006933 66 0.00005049 0.00020422 -0.00001399 67 -0.00010925 -0.00003855 0.00012876 68 0.00010821 0.00016358 -0.00052313 69 -0.00038079 -0.00061933 0.00006478 70 -0.00002659 -0.00006109 -0.00023335 71 0.00011155 0.00001559 -0.00033563 72 0.00030484 0.00017822 -0.00011078 73 -0.00063676 0.00011897 0.00016061 74 0.00056819 -0.00034051 0.00067636 75 0.00001363 0.00005165 -0.00030537 76 0.00010015 -0.00021874 0.00004460 77 -0.00079302 -0.00049970 0.00011835 78 0.00008876 0.00006801 0.00006271 79 -0.00001129 -0.00010740 0.00023586 80 0.00023185 0.00005946 0.00004992 81 -0.00010173 -0.00001486 0.00026191 82 -0.00024536 0.00024785 0.00014158 83 0.00031648 0.00010049 0.00013768 84 0.00029490 0.00017890 -0.00018845 85 -0.00013334 0.00015120 -0.00006159 Difference Gradient: (RMS * DE: 0.009400) 1 0.00256076 -0.00032063 0.00015269 2 -0.00002563 -0.00140200 -0.00272555 3 0.00487032 0.00025100 0.00682350 4 -0.00033512 -0.00038852 0.00014686 5 -0.00013234 -0.00015727 0.00027038 6 0.00006078 -0.00000399 0.00008959 7 -0.00131305 -0.00030616 -0.00003162 8 0.00006568 -0.00016127 -0.00016930 9 -0.00153058 -0.00103815 0.00142510 10 0.00057664 -0.00020578 0.00058368 11 -0.00110008 -0.00321169 0.00763116 12 0.00000708 0.00045380 -0.00040675 13 -0.00237361 -0.00240617 -0.00163303 14 -0.00022779 0.00000103 -0.00026537 15 0.00014684 0.00063449 -0.00005607 16 -0.00226628 -0.00037731 -0.00021062 17 -0.00141445 0.00025822 -0.00266648 18 -0.01423517 -0.00097978 0.00779792 19 -0.00331430 0.00101020 -0.00151202 20 -0.04229516 -0.01384721 0.00516079 21 -0.00174084 0.00039235 0.00039074 22 0.00068900 -0.00068315 -0.00044000 23 -0.00011382 0.00012791 0.00000847 24 -0.00014373 0.00004938 0.00008752 25 0.00002485 0.00006922 0.00006403 26 -0.00013509 0.00040251 0.00134806 27 0.00001552 0.00003040 -0.00010342 28 -0.00008510 -0.00011096 -0.00034096 29 -0.00008688 -0.00023655 0.00039404 30 0.00005752 0.00001934 -0.00007418 31 0.00002811 0.00004275 -0.00004921 32 -0.00165963 0.00025523 -0.00158822 33 0.00014798 -0.00004250 0.00017195 34 0.00028865 -0.00020585 0.00045240 35 0.00004274 -0.00033021 -0.00006388 36 0.00002287 0.00002545 -0.00005617 37 0.00008164 0.00014314 -0.00013423 38 -0.00007528 -0.00003887 0.00000140 39 -0.00005058 -0.00004693 0.00009502 40 -0.00003949 0.00002281 0.00001698 41 0.00000573 -0.00001448 0.00000919 42 -0.00000941 0.00004781 -0.00003731 43 0.00001178 0.00002518 -0.00001629 44 -0.00003453 0.00001566 -0.00001536 45 -0.00002043 0.00001336 -0.00002022 46 0.00001753 0.00030773 0.00047125 47 0.00035783 -0.00007519 -0.00007862 48 -0.00011912 -0.00032410 0.00016625 49 0.00001087 -0.00002864 -0.00007995 50 0.00001507 0.00003775 -0.00002013 51 -0.00007556 0.00000485 -0.00000108 52 -0.00012642 0.00008599 0.00010091 53 0.00007473 -0.00010225 -0.00001297 54 0.00000718 -0.00004190 -0.00001309 55 0.00006967 -0.00012646 -0.00003483 56 0.00000619 -0.00001528 0.00000219 57 -0.00047649 -0.00004946 -0.00036096 58 -0.00006154 0.00033542 0.00053294 59 -0.00005676 -0.00024245 0.00080603 60 0.00072473 0.00015379 0.00012533 61 0.00002743 -0.00003341 0.00006159 62 -0.00046928 -0.00070878 0.00056498 63 -0.00012843 0.00021151 -0.00002050 64 0.00007566 -0.00035497 -0.00058984 65 0.00006130 0.00003301 0.00007318 66 0.00082805 0.00070707 -0.00006121 67 -0.00011225 -0.00008677 0.00013021 68 0.02042743 0.05520554 0.06411337 69 0.01921488 -0.05516005 -0.07038693 70 0.04411965 0.00073233 -0.03464216 71 -0.00437557 0.00766564 0.00073245 72 -0.01378557 0.01277451 0.01468974 73 -0.00476791 -0.00582821 0.00314284 74 0.00773008 0.00246245 0.00672463 75 -0.00193847 -0.00114086 -0.00219638 76 0.00020034 0.00066392 0.00047420 77 0.00093731 0.00637482 -0.00598429 78 -0.00047425 0.00054707 0.00111049 79 -0.00166420 -0.00415685 0.00199497 80 0.00008357 0.00040386 -0.00024886 81 -0.00021854 -0.00012701 -0.00080012 82 0.00048120 0.00122265 -0.00067296 83 -0.00062811 0.00037993 -0.00014021 84 -0.00034524 0.00023212 -0.00002670 85 -0.00059309 0.00028481 -0.00015095 Parallel Gradient: (RMS: 0.000205) 1 0.00003734 0.00009674 -0.00011413 2 -0.00036770 -0.00015644 -0.00033512 3 0.00022240 0.00007792 0.00018529 4 0.00005316 -0.00038094 0.00037556 5 -0.00022885 -0.00030474 -0.00079923 6 -0.00026811 0.00024671 -0.00000735 7 0.00013320 0.00007291 0.00025243 8 -0.00002708 0.00014299 0.00008351 9 0.00013386 0.00001079 -0.00031195 10 0.00014137 -0.00022554 0.00006505 11 -0.00022101 0.00002352 0.00033689 12 0.00001525 0.00029432 0.00023674 13 0.00039308 0.00012967 0.00000533 14 0.00010362 -0.00010848 0.00020129 15 -0.00002084 -0.00029969 -0.00007717 16 0.00027908 0.00024485 0.00010630 17 -0.00036339 -0.00012866 0.00023215 18 -0.00020457 0.00002305 0.00001091 19 0.00038172 -0.00002634 0.00017993 20 0.00014277 0.00026225 -0.00016294 21 -0.00002502 -0.00038504 -0.00005338 22 -0.00038933 0.00029793 0.00025697 23 -0.00003972 0.00003384 0.00035087 24 0.00004470 0.00003687 -0.00022093 25 0.00000370 -0.00018342 -0.00031914 26 0.00010903 -0.00030665 -0.00002843 27 0.00020728 -0.00008808 -0.00011848 28 -0.00014575 -0.00004700 0.00011636 29 -0.00019933 0.00006474 -0.00020380 30 0.00019563 -0.00010204 0.00000534 31 0.00015244 0.00004874 -0.00008833 32 -0.00007781 -0.00009511 0.00021251 33 -0.00007502 0.00001778 0.00016596 34 0.00042924 0.00007247 -0.00024232 35 0.00013737 0.00000170 0.00016525 36 -0.00010307 -0.00003750 0.00012191 37 0.00003238 0.00002178 0.00015407 38 -0.00004672 0.00017582 -0.00012052 39 -0.00006720 -0.00005599 -0.00002940 40 -0.00009764 -0.00004849 0.00008321 41 -0.00003012 0.00004340 0.00003498 42 -0.00011278 0.00000395 -0.00035029 43 -0.00003232 0.00005490 -0.00009211 44 -0.00006828 -0.00002556 0.00000453 45 -0.00014529 0.00008985 -0.00002309 46 -0.00001433 -0.00028906 -0.00050246 47 0.00006939 0.00005776 -0.00022093 48 0.00007856 -0.00003199 -0.00019451 49 0.00006187 0.00010930 -0.00002257 50 0.00008437 0.00006044 -0.00011876 51 -0.00008947 -0.00012793 0.00014875 52 0.00014645 -0.00005695 -0.00010542 53 0.00006267 -0.00012503 0.00003443 54 0.00014775 0.00027481 0.00001961 55 -0.00018892 -0.00008008 0.00023744 56 -0.00023013 0.00007312 -0.00007112 57 -0.00003472 0.00026480 0.00014415 58 -0.00005801 0.00015305 -0.00005098 59 -0.00001052 -0.00012187 -0.00006333 60 0.00033278 -0.00011815 0.00000707 61 0.00008051 0.00007985 0.00007019 62 -0.00016855 0.00013778 -0.00008235 63 -0.00013068 0.00008702 0.00023717 64 0.00003736 0.00020072 0.00004340 65 0.00009120 0.00023434 -0.00006934 66 0.00005036 0.00020411 -0.00001398 67 -0.00010923 -0.00003854 0.00012874 68 0.00010500 0.00015492 -0.00053318 69 -0.00038381 -0.00061068 0.00007581 70 -0.00003351 -0.00006120 -0.00022792 71 0.00011223 0.00001438 -0.00033575 72 0.00030701 0.00017622 -0.00011309 73 -0.00063601 0.00011988 0.00016012 74 0.00056697 -0.00034090 0.00067531 75 0.00001394 0.00005183 -0.00030502 76 0.00010012 -0.00021884 0.00004453 77 -0.00079316 -0.00050070 0.00011929 78 0.00008884 0.00006793 0.00006254 79 -0.00001103 -0.00010675 0.00023555 80 0.00023184 0.00005939 0.00004996 81 -0.00010169 -0.00001484 0.00026203 82 -0.00024544 0.00024765 0.00014169 83 0.00031658 0.00010043 0.00013770 84 0.00029496 0.00017886 -0.00018844 85 -0.00013325 0.00015116 -0.00006157 Geometry at Step 33 6 -0.4040835 -0.0870543 0.0020217 6 0.0373387 -0.9326431 -1.1747989 6 0.6605351 -0.1355539 1.0851899 6 -0.5161158 1.3368689 -0.5129736 6 -0.6617202 1.7693256 -1.8150607 1 -0.7662029 1.2507394 -2.7558035 6 -0.6903143 -1.7316537 -2.0234397 1 -1.7196215 -2.0510539 -2.0191295 6 0.6091406 -0.5163137 2.4060191 1 -0.1946011 -0.8688727 3.0328062 7 1.8805028 -0.3548739 2.8590040 7 -0.5739683 3.1139767 -1.7338073 7 0.1871183 -2.0752440 -3.0024800 7 -0.3547490 2.4310408 0.2877485 7 -0.3797172 3.5062212 -0.4542864 7 1.3860053 -1.5358026 -2.8052450 7 1.2925977 -0.8412215 -1.6948516 7 1.9523059 0.2175410 0.8342015 7 2.6956714 0.0777101 1.9069451 29 2.8051614 0.2537834 -0.9546563 8 -1.6130809 -0.6644428 0.4661423 6 -2.4757679 0.1963848 1.2226073 1 -2.9498891 0.9494433 0.5826357 1 -3.2426021 -0.4576251 1.6436688 1 -1.9417969 0.7037024 2.0334467 6 -0.1079851 -2.7568004 -4.2761002 1 0.8524190 -3.1099373 -4.6571897 1 -0.7381589 -3.6183550 -4.0475108 6 -0.3368877 4.0424096 -2.8500472 1 -1.1774147 3.9740764 -3.5444555 1 -0.3184741 5.0427754 -2.4118768 6 2.4466145 -0.7429385 4.1660400 1 3.2305156 -0.0153754 4.3845802 1 1.6476172 -0.6314180 4.9002538 6 -0.7896738 -1.7977626 -5.2314388 6 -0.0958277 -0.6780553 -5.7142188 6 -2.1217454 -1.9986912 -5.6068062 6 -0.7309354 0.2267662 -6.5656242 1 0.9377694 -0.5146809 -5.4193596 6 -2.7557142 -1.0946401 -6.4647241 1 -2.6631338 -2.8628949 -5.2295813 6 -2.0624859 0.0191131 -6.9433941 1 -0.1856519 1.0890193 -6.9400385 1 -3.7897519 -1.2605351 -6.7540745 1 -2.5553301 0.7228343 -7.6087687 6 2.9811886 -2.1589439 4.1232038 6 2.2910479 -3.1929898 4.7650770 6 4.1618100 -2.4466895 3.4221035 6 2.7751079 -4.5030290 4.7127338 1 1.3780650 -2.9717847 5.3124266 6 4.6419921 -3.7556043 3.3670796 1 4.7022808 -1.6478131 2.9212208 6 3.9495238 -4.7861849 4.0121247 1 2.2356231 -5.2984067 5.2193221 1 5.5594745 -3.9694749 2.8263992 1 4.3257586 -5.8046795 3.9697980 6 0.9743886 3.6720828 -3.5141806 6 0.9970174 3.1111427 -4.7950126 6 2.1689833 3.7812172 -2.7866655 6 2.2021370 2.6632853 -5.3468276 1 0.0704750 3.0095059 -5.3545255 6 3.3701347 3.3329546 -3.3351329 1 2.1497090 4.1982925 -1.7824221 6 3.3875802 2.7674840 -4.6157372 1 2.2114273 2.2285582 -6.3430391 1 4.2890757 3.4081579 -2.7637014 1 4.3228180 2.4072691 -5.0346160 7 4.2745878 1.3117575 -0.4072714 16 5.2681002 0.7112245 -1.5017418 8 4.1536710 -0.0430629 -2.3058264 8 6.1090887 1.6511963 -2.2488124 6 6.3045519 -0.5738413 -0.8336167 6 5.7193576 -1.7907666 -0.4593727 6 7.6434526 -0.2941471 -0.5538504 6 6.4991582 -2.7362199 0.1957576 1 4.6794323 -1.9991816 -0.6919569 6 8.4031430 -1.2531775 0.1169199 1 8.0835830 0.6516351 -0.8517840 6 7.8463828 -2.4781523 0.5084626 1 6.0579615 -3.6886223 0.4758033 1 9.4445262 -1.0422887 0.3421769 6 8.6599517 -3.4921439 1.2702681 1 8.5188407 -4.5019182 0.8686599 1 9.7275951 -3.2547893 1.2403363 1 8.3532297 -3.5172775 2.3244991 Energy of First State: -2759.6110325200 Energy of Second State: -2759.6110246000 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000653 (0.000700) YES RMS Gradient El.: 0.000197 (0.000500) YES Max Change of X: 0.003357 (0.004000) YES RMS Change of X: 0.000823 (0.002500) YES Difference in E: 0.000008 (0.000050) YES Overall Effective Gradient: 1 0.00000618 -0.00021937 -0.00002731 2 0.00004468 0.00033050 0.00021797 3 -0.00008493 0.00007973 -0.00015032 4 -0.00010176 0.00028203 -0.00038332 5 -0.00003334 0.00005195 0.00065287 6 -0.00034987 -0.00004364 -0.00049530 7 -0.00034729 -0.00026228 -0.00013571 8 0.00008492 0.00016382 0.00006495 9 0.00001508 -0.00006076 -0.00010813 10 0.00011964 -0.00020208 0.00012249 11 0.00009587 0.00010944 0.00001178 12 -0.00009947 -0.00055653 -0.00001428 13 0.00004603 -0.00008606 0.00004655 14 0.00005424 -0.00038004 -0.00003309 15 0.00004082 -0.00003002 0.00008999 16 0.00020168 0.00015949 -0.00005612 17 -0.00004682 0.00006057 0.00030249 18 0.00048211 0.00001945 0.00012806 19 -0.00010907 0.00002800 -0.00002546 20 0.00014601 0.00026589 0.00002826 21 -0.00016687 -0.00012629 0.00010678 22 -0.00014598 0.00003883 -0.00001463 23 -0.00017281 0.00021389 0.00023545 24 -0.00014597 -0.00011890 -0.00015054 25 0.00017716 -0.00007526 -0.00015358 26 0.00048576 -0.00010814 -0.00013688 27 0.00005126 -0.00016966 -0.00008306 28 -0.00013576 -0.00019217 0.00018834 29 0.00003157 0.00020797 0.00007661 30 0.00009469 -0.00013280 -0.00012821 31 0.00020115 0.00005271 -0.00010416 32 0.00043039 -0.00008130 -0.00013382 33 -0.00018920 -0.00007903 0.00015511 34 0.00006278 0.00002879 0.00013642 35 -0.00027030 -0.00009756 0.00014314 36 0.00002829 0.00037329 -0.00012191 37 0.00018597 0.00014335 0.00013330 38 -0.00029206 -0.00014724 -0.00004728 39 -0.00011150 -0.00007195 -0.00005616 40 -0.00014987 -0.00010547 0.00003053 41 -0.00001424 0.00001908 0.00003683 42 0.00009499 0.00007776 -0.00013084 43 0.00005804 0.00009558 -0.00011190 44 0.00003385 -0.00004350 0.00003419 45 -0.00013072 0.00006567 -0.00003258 46 -0.00001375 0.00019222 -0.00034485 47 -0.00026629 -0.00023682 -0.00004964 48 0.00016530 -0.00006688 -0.00037342 49 0.00002340 0.00003057 0.00000761 50 0.00024244 0.00007221 -0.00018177 51 0.00010367 -0.00008946 -0.00001310 52 0.00017626 -0.00011866 -0.00007296 53 -0.00003065 -0.00001322 0.00017797 54 0.00009849 0.00020666 0.00005732 55 -0.00019763 -0.00003923 0.00024103 56 -0.00019607 -0.00001598 -0.00012976 57 -0.00035015 0.00007737 -0.00016249 58 0.00056832 0.00018928 0.00009359 59 0.00001171 0.00018334 0.00048288 60 -0.00038436 -0.00001632 -0.00006503 61 -0.00011484 0.00007120 -0.00002564 62 0.00001976 0.00014856 -0.00007926 63 -0.00013383 0.00001459 0.00003890 64 0.00035959 0.00010004 0.00010792 65 0.00013975 0.00017788 -0.00015587 66 -0.00001916 0.00018824 -0.00003032 67 -0.00013471 -0.00000015 0.00012457 68 0.00003363 0.00007680 -0.00050203 69 0.00013440 -0.00003595 -0.00024581 70 -0.00021451 -0.00011817 -0.00026581 71 -0.00020841 -0.00023277 -0.00014060 72 0.00010876 -0.00027153 0.00022778 73 -0.00015260 0.00022254 0.00017227 74 0.00046368 0.00012332 0.00024455 75 -0.00004027 0.00037164 -0.00036736 76 -0.00035309 -0.00038991 -0.00001731 77 0.00016130 -0.00045535 0.00054257 78 0.00010889 0.00001537 0.00013501 79 -0.00034983 -0.00037505 0.00018875 80 0.00026004 -0.00003972 0.00010280 81 -0.00039983 -0.00009290 0.00016772 82 0.00009250 0.00027788 -0.00026362 83 0.00037859 0.00023864 0.00029598 84 -0.00010870 0.00006448 -0.00015003 85 -0.00015709 0.00008756 0.00011994 Difference Gradient: (RMS * DE: 0.009399) 1 0.00255804 -0.00032108 0.00015202 2 -0.00002621 -0.00140026 -0.00272198 3 0.00487158 0.00024860 0.00682376 4 -0.00033453 -0.00038906 0.00014714 5 -0.00013186 -0.00015678 0.00027022 6 0.00006051 -0.00000393 0.00008973 7 -0.00131222 -0.00030690 -0.00003269 8 0.00006578 -0.00016112 -0.00016914 9 -0.00153222 -0.00103579 0.00142294 10 0.00057702 -0.00020525 0.00058396 11 -0.00110099 -0.00320945 0.00763434 12 0.00000700 0.00045411 -0.00040630 13 -0.00237138 -0.00240498 -0.00163161 14 -0.00022797 0.00000139 -0.00026485 15 0.00014708 0.00063374 -0.00005683 16 -0.00226976 -0.00037491 -0.00020801 17 -0.00141414 0.00025830 -0.00267828 18 -0.01426339 -0.00099001 0.00778841 19 -0.00329810 0.00100846 -0.00151018 20 -0.04230189 -0.01388224 0.00516335 21 -0.00174054 0.00039307 0.00039033 22 0.00068899 -0.00068362 -0.00044012 23 -0.00011385 0.00012800 0.00000838 24 -0.00014374 0.00004936 0.00008746 25 0.00002504 0.00006930 0.00006407 26 -0.00013529 0.00040145 0.00134702 27 0.00001539 0.00003058 -0.00010342 28 -0.00008522 -0.00011096 -0.00034076 29 -0.00008685 -0.00023648 0.00039310 30 0.00005729 0.00001934 -0.00007405 31 0.00002797 0.00004266 -0.00004898 32 -0.00165895 0.00025689 -0.00158793 33 0.00014827 -0.00004265 0.00017278 34 0.00028829 -0.00020538 0.00045227 35 0.00004304 -0.00032995 -0.00006378 36 0.00002290 0.00002545 -0.00005608 37 0.00008149 0.00014314 -0.00013408 38 -0.00007522 -0.00003887 0.00000132 39 -0.00005061 -0.00004674 0.00009489 40 -0.00003943 0.00002283 0.00001692 41 0.00000578 -0.00001453 0.00000916 42 -0.00000944 0.00004775 -0.00003714 43 0.00001180 0.00002514 -0.00001626 44 -0.00003449 0.00001564 -0.00001532 45 -0.00002037 0.00001331 -0.00002026 46 0.00001739 0.00030683 0.00046998 47 0.00035757 -0.00007451 -0.00007833 48 -0.00011937 -0.00032399 0.00016623 49 0.00001115 -0.00002879 -0.00008002 50 0.00001513 0.00003767 -0.00002019 51 -0.00007525 0.00000506 -0.00000141 52 -0.00012609 0.00008575 0.00010093 53 0.00007455 -0.00010218 -0.00001268 54 0.00000714 -0.00004183 -0.00001315 55 0.00006945 -0.00012665 -0.00003435 56 0.00000614 -0.00001525 0.00000208 57 -0.00047610 -0.00005115 -0.00036007 58 -0.00006119 0.00033493 0.00053085 59 -0.00005474 -0.00024247 0.00080262 60 0.00072155 0.00015332 0.00012468 61 0.00002740 -0.00003304 0.00006148 62 -0.00046416 -0.00070114 0.00055923 63 -0.00012813 0.00021208 -0.00002026 64 0.00007361 -0.00035170 -0.00058868 65 0.00006095 0.00003258 0.00007296 66 0.00082225 0.00070271 -0.00006446 67 -0.00011171 -0.00008636 0.00012980 68 0.02046508 0.05519522 0.06412912 69 0.01920946 -0.05511596 -0.07037804 70 0.04411739 0.00074056 -0.03465327 71 -0.00437667 0.00767455 0.00074425 72 -0.01378339 0.01274440 0.01470694 73 -0.00476632 -0.00581267 0.00312981 74 0.00771580 0.00247277 0.00670641 75 -0.00192849 -0.00113917 -0.00218398 76 0.00020386 0.00066220 0.00047023 77 0.00093003 0.00635791 -0.00598018 78 -0.00047199 0.00054777 0.00111188 79 -0.00167058 -0.00415126 0.00199266 80 0.00008316 0.00040376 -0.00024884 81 -0.00021812 -0.00012606 -0.00080015 82 0.00048208 0.00122080 -0.00067269 83 -0.00062697 0.00037966 -0.00013902 84 -0.00034420 0.00023154 -0.00002660 85 -0.00059232 0.00028457 -0.00015128 Parallel Gradient: (RMS: 0.000197) 1 0.00000901 -0.00021973 -0.00002714 2 0.00004465 0.00032895 0.00021495 3 -0.00007953 0.00008000 -0.00014275 4 -0.00010213 0.00028160 -0.00038316 5 -0.00003349 0.00005178 0.00065317 6 -0.00034980 -0.00004365 -0.00049520 7 -0.00034874 -0.00026263 -0.00013575 8 0.00008500 0.00016364 0.00006477 9 0.00001338 -0.00006191 -0.00010656 10 0.00012028 -0.00020231 0.00012314 11 0.00009465 0.00010588 0.00002024 12 -0.00009946 -0.00055603 -0.00001473 13 0.00004340 -0.00008873 0.00004474 14 0.00005399 -0.00038004 -0.00003339 15 0.00004098 -0.00002932 0.00008992 16 0.00019916 0.00015907 -0.00005635 17 -0.00004839 0.00006086 0.00029952 18 0.00046630 0.00001836 0.00013670 19 -0.00011273 0.00002911 -0.00002713 20 0.00009910 0.00025050 0.00003399 21 -0.00016880 -0.00012585 0.00010721 22 -0.00014522 0.00003808 -0.00001511 23 -0.00017294 0.00021403 0.00023546 24 -0.00014613 -0.00011885 -0.00015044 25 0.00017718 -0.00007518 -0.00015351 26 0.00048561 -0.00010770 -0.00013539 27 0.00005127 -0.00016963 -0.00008318 28 -0.00013586 -0.00019230 0.00018796 29 0.00003148 0.00020771 0.00007705 30 0.00009475 -0.00013278 -0.00012829 31 0.00020118 0.00005275 -0.00010421 32 0.00042855 -0.00008102 -0.00013558 33 -0.00018903 -0.00007907 0.00015531 34 0.00006310 0.00002856 0.00013693 35 -0.00027025 -0.00009792 0.00014307 36 0.00002831 0.00037332 -0.00012197 37 0.00018606 0.00014350 0.00013315 38 -0.00029214 -0.00014729 -0.00004728 39 -0.00011156 -0.00007200 -0.00005605 40 -0.00014992 -0.00010545 0.00003055 41 -0.00001423 0.00001907 0.00003684 42 0.00009498 0.00007782 -0.00013088 43 0.00005806 0.00009561 -0.00011192 44 0.00003381 -0.00004348 0.00003417 45 -0.00013075 0.00006568 -0.00003260 46 -0.00001373 0.00019256 -0.00034433 47 -0.00026589 -0.00023690 -0.00004973 48 0.00016517 -0.00006724 -0.00037323 49 0.00002341 0.00003054 0.00000753 50 0.00024246 0.00007225 -0.00018179 51 0.00010359 -0.00008945 -0.00001310 52 0.00017612 -0.00011856 -0.00007285 53 -0.00003056 -0.00001334 0.00017795 54 0.00009850 0.00020661 0.00005730 55 -0.00019755 -0.00003937 0.00024099 56 -0.00019606 -0.00001600 -0.00012976 57 -0.00035068 0.00007731 -0.00016289 58 0.00056825 0.00018965 0.00009418 59 0.00001165 0.00018307 0.00048377 60 -0.00038356 -0.00001615 -0.00006489 61 -0.00011481 0.00007116 -0.00002558 62 0.00001924 0.00014779 -0.00007864 63 -0.00013397 0.00001482 0.00003888 64 0.00035967 0.00009965 0.00010726 65 0.00013982 0.00017791 -0.00015579 66 -0.00001825 0.00018901 -0.00003039 67 -0.00013483 -0.00000025 0.00012472 68 0.00005633 0.00013800 -0.00043093 69 0.00015570 -0.00009707 -0.00032384 70 -0.00016559 -0.00011735 -0.00030423 71 -0.00021327 -0.00022426 -0.00013977 72 0.00009348 -0.00025740 0.00024409 73 -0.00015788 0.00021609 0.00017574 74 0.00047224 0.00012606 0.00025199 75 -0.00004241 0.00037038 -0.00036978 76 -0.00035286 -0.00038918 -0.00001679 77 0.00016233 -0.00044830 0.00053593 78 0.00010837 0.00001597 0.00013625 79 -0.00035169 -0.00037965 0.00019095 80 0.00026014 -0.00003927 0.00010252 81 -0.00040008 -0.00009304 0.00016683 82 0.00009303 0.00027924 -0.00026436 83 0.00037790 0.00023906 0.00029582 84 -0.00010909 0.00006473 -0.00015006 85 -0.00015775 0.00008788 0.00011978 The MECP Optimization has CONVERGED at that geometry !!! Goodbye and fly with us again... Minimum frequency for state A -42.7748 cm^-1 Minimum frequency for state B -56.5019 cm^-1 Sum of electronic and thermal Free Energies for state A -2759.023882 Ha Sum of electronic and thermal Free Energies for state B -2759.026607 Ha Avg sum of electronic and thermal Free Energies for both states -2759.0252444999996 Ha