2019-01-28 11:08:39.322437 Geometry Optimization of an MECP Program: J. N. Harvey, March 1999 version 2, November 2003 easyMECP: J. RG. Pedregal, May 2018 Initial Geometry: 6 -1.6807200 1.5590400 0.0730870 6 -1.2655000 0.8612150 -1.2045870 6 -0.5215230 1.6478840 1.0484790 6 -2.1940340 2.9308050 -0.3156170 6 -2.8069710 3.2978900 -1.4983300 1 -3.0136000 2.7651090 -2.4124170 6 -1.8879980 -0.1642020 -1.8752110 1 -2.7558810 -0.7604100 -1.6480310 6 -0.4131530 1.1570100 2.3310900 1 -1.0909020 0.6161830 2.9716140 7 0.8406600 1.4987920 2.7201610 7 -3.1060090 4.6026810 -1.3297030 7 -1.1640940 -0.3129580 -3.0151990 7 -2.1618830 4.0175300 0.5054170 7 -2.7114100 5.0324510 -0.1101010 7 -0.1611030 0.5627210 -3.0745800 7 -0.2239210 1.2752870 -1.9788290 7 0.6632170 2.2360340 0.7332440 7 1.4914080 2.1440140 1.7426330 29 1.3608780 2.4810630 -1.3930690 8 -2.6974110 0.7183640 0.6304770 6 -3.6271580 1.3471730 1.5155170 1 -4.3489300 1.9655220 0.9680030 1 -4.1567240 0.5312530 2.0140770 1 -3.1301330 1.9691050 2.2685440 6 -1.4659750 -1.1434820 -4.1828240 1 -0.5304980 -1.2142420 -4.7438450 1 -1.7340000 -2.1399760 -3.8252590 6 -3.7992450 5.5093660 -2.2509800 1 -4.8745580 5.3190190 -2.1790320 1 -3.6081420 6.5157380 -1.8673030 6 1.5151810 1.2068560 3.9807000 1 2.2271180 2.0194320 4.1454800 1 0.7593050 1.2655200 4.7698400 6 -2.5745250 -0.5380150 -5.0225300 6 -2.5727530 0.8317740 -5.3257160 6 -3.5975010 -1.3512150 -5.5219420 6 -3.5856580 1.3770260 -6.1153530 1 -1.7794690 1.4715770 -4.9492280 6 -4.6066980 -0.8052770 -6.3208630 1 -3.6042970 -2.4128340 -5.2864920 6 -4.6044830 0.5596180 -6.6158440 1 -3.5757920 2.4398810 -6.3375590 1 -5.3971940 -1.4461900 -6.7030060 1 -5.3935700 0.9867330 -7.2289960 6 2.2221420 -0.1384720 4.0058260 6 3.0358010 -0.4310310 5.1095380 6 2.0958350 -1.0796950 2.9798460 6 3.7126780 -1.6483550 5.1869720 1 3.1434350 0.3009870 5.9074560 6 2.7748110 -2.2993310 3.0592540 1 1.5062350 -0.8603050 2.0963340 6 3.5829740 -2.5891410 4.1587940 1 4.3424650 -1.8617350 6.0466050 1 2.6826750 -3.0123960 2.2448550 1 4.1147080 -3.5351950 4.2138490 6 -3.3269660 5.3601250 -3.6819520 6 -4.2622920 5.2532290 -4.7167050 6 -1.9583720 5.3507070 -3.9869800 6 -3.8393900 5.1566720 -6.0458880 1 -5.3246580 5.2485370 -4.4839530 6 -1.5365110 5.2391150 -5.3122650 1 -1.2233750 5.4130920 -3.1885940 6 -2.4746920 5.1472460 -6.3463110 1 -4.5750870 5.0792930 -6.8420830 1 -0.4735660 5.2279050 -5.5362960 1 -2.1444360 5.0656860 -7.3785140 7 2.8408050 1.1900660 -1.4968650 16 2.6460830 -0.3999130 -1.0670650 8 1.4297970 -0.4948120 -0.2346550 8 2.7510780 -1.3231040 -2.2212030 6 4.0664820 -0.7081830 -0.0171270 6 4.3900310 0.2069870 0.9916390 6 4.7810450 -1.8966630 -0.1641700 6 5.4450420 -0.0801320 1.8518060 1 3.8115710 1.1166210 1.1107980 6 5.8293380 -2.1733190 0.7157370 1 4.5171960 -2.5952580 -0.9513430 6 6.1764260 -1.2748030 1.7333070 1 5.6907120 0.6209930 2.6457340 1 6.3813320 -3.1039500 0.6103750 6 7.2918940 -1.5821910 2.7023980 1 6.9007150 -1.6775180 3.7234760 1 7.8021250 -2.5169200 2.4480130 1 8.0394880 -0.7791300 2.7178430 17 0.9469600 4.7503210 -1.6603260 6 3.1320100 2.3262760 -3.6331150 6 3.7963190 1.4419950 -2.6183460 1 4.1373100 0.5040290 -3.0656910 1 3.1310750 3.3939360 -3.4246940 6 2.3448050 1.8654010 -4.7191270 6 2.3126830 0.5019840 -5.1348050 6 1.5114520 2.7872000 -5.4224940 6 1.5018420 0.0980520 -6.1874470 1 2.9016910 -0.2359980 -4.6005780 6 0.6829840 2.3644920 -6.4516220 1 1.5064100 3.8295110 -5.1116020 6 0.6734640 1.0177880 -6.8475870 1 1.4982450 -0.9465610 -6.4882220 1 0.0285670 3.0776280 -6.9465080 1 0.0197520 0.6868730 -7.6501210 1 4.6678100 1.9536190 -2.1919180 Energy of First State: -3529.7257047800 Energy of Second State: -3529.7257016600 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001068 (0.000700) NO RMS Gradient El.: 0.000291 (0.000500) YES Max Change of X: 0.000748 (0.004000) YES RMS Change of X: 0.000204 (0.002500) YES Difference in E: 0.000003 (0.000050) YES Overall Effective Gradient: 1 0.00006258 0.00008201 0.00030614 2 0.00013930 -0.00021521 -0.00024837 3 -0.00055924 -0.00002325 -0.00062120 4 0.00015836 0.00013918 0.00040233 5 -0.00006856 -0.00020147 -0.00050206 6 0.00020724 0.00002774 0.00009805 7 -0.00040743 0.00004849 0.00024255 8 0.00011887 0.00026582 -0.00036017 9 0.00005100 -0.00029190 0.00014318 10 0.00027698 -0.00039518 -0.00002361 11 0.00041765 0.00013668 0.00021941 12 0.00011646 0.00016793 0.00026156 13 0.00031857 -0.00017972 -0.00086814 14 -0.00019185 0.00003749 -0.00042156 15 0.00020967 -0.00015508 -0.00007943 16 0.00020697 0.00015851 0.00052637 17 0.00038036 0.00021997 -0.00008599 18 0.00005283 0.00033498 0.00001558 19 -0.00021340 -0.00001289 0.00034398 20 0.00013842 0.00021045 0.00013883 21 -0.00000469 -0.00007014 -0.00026111 22 0.00018952 0.00003739 -0.00018218 23 0.00014000 0.00000458 -0.00001438 24 0.00009541 0.00019196 0.00005779 25 0.00021343 0.00001676 -0.00034150 26 -0.00005307 0.00031506 -0.00012512 27 0.00027403 0.00020559 -0.00004902 28 -0.00004556 -0.00014536 0.00010785 29 0.00018243 -0.00035247 -0.00030757 30 -0.00001801 -0.00017256 -0.00012311 31 -0.00026233 0.00011931 -0.00009017 32 0.00046193 0.00040710 -0.00044575 33 -0.00007923 0.00005978 -0.00021040 34 -0.00007367 0.00028027 -0.00011865 35 0.00022616 0.00007414 0.00050803 36 -0.00039526 0.00027043 -0.00011183 37 -0.00037537 -0.00044263 -0.00008200 38 0.00019415 -0.00016934 0.00021424 39 0.00015609 0.00003821 0.00012674 40 0.00037399 0.00062611 0.00002014 41 0.00016609 0.00005507 -0.00008508 42 -0.00006676 -0.00039541 -0.00021132 43 0.00000778 0.00016863 0.00012213 44 -0.00016715 -0.00016862 -0.00009630 45 0.00004304 0.00006511 0.00023172 46 -0.00021546 0.00048508 0.00021849 47 0.00000497 -0.00039513 0.00001200 48 0.00000725 -0.00048984 -0.00022350 49 0.00004660 0.00053959 0.00036744 50 0.00002119 0.00010982 0.00009234 51 -0.00011399 0.00032718 -0.00006814 52 0.00011622 0.00004239 -0.00011884 53 0.00010475 -0.00026691 -0.00036840 54 -0.00014921 0.00003069 -0.00011348 55 0.00006081 0.00006319 -0.00004787 56 -0.00012095 0.00003584 0.00003891 57 -0.00031804 -0.00002786 -0.00028657 58 0.00052294 0.00000912 0.00028184 59 -0.00010043 0.00016788 0.00012927 60 -0.00040090 -0.00006446 -0.00004312 61 -0.00015915 -0.00011972 0.00009100 62 -0.00025956 0.00000055 -0.00007184 63 -0.00004551 0.00016784 0.00011247 64 0.00039176 0.00001704 0.00000834 65 0.00007680 -0.00001860 0.00001669 66 -0.00000985 0.00012718 0.00000473 67 -0.00006849 -0.00003273 0.00006681 68 -0.00026822 -0.00029257 -0.00015278 69 -0.00031128 -0.00004919 0.00106848 70 -0.00007342 0.00012628 -0.00010403 71 0.00012674 -0.00016394 0.00018694 72 -0.00057912 0.00013354 -0.00006708 73 -0.00060305 0.00037646 -0.00055585 74 0.00003110 0.00024771 0.00003450 75 0.00016478 0.00043519 0.00029592 76 0.00015070 -0.00064140 0.00023574 77 0.00006498 0.00008733 -0.00006807 78 -0.00017627 -0.00039516 0.00017508 79 -0.00045833 -0.00039127 -0.00074153 80 -0.00025087 0.00011204 0.00028183 81 -0.00025932 -0.00020210 0.00012394 82 0.00028801 0.00015296 0.00010736 83 0.00023942 -0.00023701 0.00000601 84 0.00016819 -0.00029139 0.00013239 85 0.00043131 0.00013279 0.00009064 86 -0.00004174 -0.00081239 0.00025020 87 -0.00012962 -0.00015981 -0.00038264 88 0.00054151 -0.00046110 -0.00036351 89 -0.00014851 -0.00047297 -0.00067280 90 0.00027354 0.00034032 0.00000382 91 0.00041942 0.00021004 -0.00003783 92 0.00008113 -0.00030862 0.00020566 93 0.00027080 0.00043998 0.00039568 94 -0.00068738 -0.00038378 -0.00063802 95 0.00009957 -0.00029908 0.00087605 96 -0.00014289 -0.00043908 0.00043170 97 -0.00020614 0.00092423 0.00012542 98 -0.00002063 0.00089678 0.00032283 99 0.00031446 0.00025091 0.00021638 100 -0.00065385 -0.00010420 -0.00024967 101 -0.00055691 -0.00070487 -0.00007087 102 -0.00008759 -0.00013832 0.00041894 Difference Gradient: (RMS * DE: 0.005729) 1 -0.00325385 -0.00014972 0.00246943 2 -0.00149317 0.00363471 0.00950481 3 -0.00133648 -0.00047159 -0.00031117 4 0.00024725 0.00044823 -0.00078389 5 -0.00021742 0.00045749 -0.00047583 6 -0.00017349 -0.00000102 -0.00022067 7 0.00257140 0.00282698 -0.00035647 8 -0.00010758 0.00085678 0.00066936 9 0.00087393 0.00056596 -0.00026587 10 -0.00012851 0.00013139 -0.00018804 11 0.00016160 0.00226841 -0.00468139 12 0.00024116 -0.00080760 0.00042719 13 0.00788628 0.01222652 0.00322602 14 0.00099793 0.00023888 0.00071565 15 0.00039999 -0.00102504 0.00001132 16 0.00022283 -0.00635342 -0.00491945 17 0.01402895 0.00062763 -0.00023053 18 -0.00211567 -0.00189335 0.00186213 19 0.00228419 -0.00136222 0.00385274 20 -0.00886534 -0.02274280 0.00160563 21 0.00256789 -0.00035889 -0.00169180 22 -0.00129644 0.00087721 0.00088860 23 0.00023209 -0.00021405 -0.00006115 24 0.00026681 -0.00000511 -0.00023152 25 0.00002157 -0.00012419 -0.00008062 26 0.00071728 -0.00174443 -0.00393943 27 0.00014961 0.00060698 -0.00009628 28 0.00014853 0.00059294 0.00113077 29 -0.00045957 0.00066242 -0.00079134 30 0.00013164 -0.00010584 0.00017752 31 0.00001235 -0.00007114 0.00010782 32 0.00104516 0.00016875 0.00167179 33 -0.00017645 0.00000856 -0.00009407 34 -0.00014328 0.00011948 -0.00036494 35 -0.00077083 0.00136930 0.00040875 36 -0.00001433 -0.00009074 0.00070012 37 0.00017587 -0.00045718 0.00041935 38 -0.00004590 -0.00005599 0.00025910 39 0.00011626 0.00008543 -0.00074173 40 0.00009404 0.00006322 -0.00005615 41 -0.00001952 -0.00002226 -0.00005685 42 0.00013752 -0.00012079 0.00014469 43 0.00014649 -0.00010432 -0.00002624 44 0.00008100 -0.00003553 0.00001703 45 0.00003147 -0.00001435 -0.00002031 46 -0.00006116 -0.00030644 -0.00055854 47 -0.00004553 0.00034305 0.00014520 48 0.00016641 0.00011673 0.00001743 49 -0.00006238 0.00005220 -0.00010857 50 -0.00001247 -0.00004436 -0.00002199 51 -0.00006123 -0.00010254 -0.00017511 52 -0.00010995 -0.00027090 0.00029826 53 -0.00003238 0.00000818 0.00000185 54 -0.00006267 0.00004465 -0.00005060 55 -0.00000917 -0.00001154 0.00004346 56 -0.00005459 0.00005419 -0.00002120 57 0.00013901 -0.00017949 0.00020750 58 -0.00011083 -0.00001249 0.00007938 59 -0.00013575 -0.00019193 -0.00025325 60 0.00010645 0.00005295 0.00008017 61 0.00000051 0.00002113 0.00003250 62 0.00062981 0.00019165 -0.00006852 63 -0.00065368 0.00039168 -0.00056899 64 -0.00014297 0.00015181 0.00012307 65 0.00001195 -0.00001554 0.00002347 66 -0.00030902 -0.00016772 -0.00003406 67 0.00007197 -0.00009276 0.00020620 68 -0.01871390 0.00998487 0.02352354 69 0.00742834 -0.03701365 0.01872075 70 -0.00287423 0.00542151 -0.00497779 71 -0.00319681 0.00929316 0.00457984 72 0.00118020 0.00313827 -0.00112439 73 -0.00059216 0.00029121 -0.00012996 74 -0.00017739 -0.00088270 -0.00102232 75 -0.00011145 0.00030234 0.00025943 76 0.00022653 0.00022141 0.00046127 77 -0.00101200 -0.00032588 -0.00050779 78 0.00039381 -0.00000979 -0.00009290 79 0.00001757 0.00053771 0.00038590 80 -0.00008224 -0.00006494 -0.00017861 81 -0.00028303 0.00017833 -0.00010364 82 0.00009069 -0.00012526 -0.00018309 83 -0.00015598 0.00006846 -0.00013706 84 -0.00011774 0.00009911 -0.00004778 85 -0.00018369 0.00004077 -0.00009803 86 -0.00340437 -0.00414765 0.00426892 87 0.05039116 0.01686975 -0.02324110 88 -0.02723541 0.01604097 -0.03142217 89 -0.00288809 -0.00141466 0.00427214 90 -0.00254676 -0.00112672 0.00299097 91 0.00120955 -0.00250502 0.00188422 92 -0.00076765 0.00450927 -0.00225084 93 -0.00001754 -0.00492672 -0.00061815 94 -0.00398425 0.00429355 -0.00082064 95 0.00090428 -0.00012518 -0.00015378 96 0.00114922 -0.00509560 0.00045174 97 0.00046689 0.00110380 0.00028361 98 -0.00517584 -0.00370199 -0.00799782 99 -0.00016507 -0.00165427 -0.00076563 100 -0.00091479 0.00090886 -0.00091941 101 -0.00037714 -0.00021221 -0.00071871 102 -0.00311626 -0.00050933 0.00644761 Parallel Gradient: (RMS: 0.000291) 1 0.00006116 0.00008195 0.00030722 2 0.00013864 -0.00021362 -0.00024422 3 -0.00055983 -0.00002345 -0.00062133 4 0.00015847 0.00013938 0.00040198 5 -0.00006865 -0.00020127 -0.00050227 6 0.00020716 0.00002774 0.00009795 7 -0.00040630 0.00004973 0.00024239 8 0.00011883 0.00026620 -0.00035988 9 0.00005138 -0.00029166 0.00014306 10 0.00027692 -0.00039512 -0.00002369 11 0.00041773 0.00013768 0.00021737 12 0.00011656 0.00016758 0.00026175 13 0.00032201 -0.00017438 -0.00086673 14 -0.00019142 0.00003759 -0.00042125 15 0.00020984 -0.00015553 -0.00007942 16 0.00020707 0.00015573 0.00052422 17 0.00038649 0.00022024 -0.00008609 18 0.00005190 0.00033416 0.00001639 19 -0.00021240 -0.00001349 0.00034566 20 0.00013455 0.00020052 0.00013953 21 -0.00000357 -0.00007029 -0.00026185 22 0.00018895 0.00003777 -0.00018179 23 0.00014011 0.00000449 -0.00001441 24 0.00009553 0.00019196 0.00005769 25 0.00021344 0.00001670 -0.00034154 26 -0.00005276 0.00031430 -0.00012684 27 0.00027409 0.00020585 -0.00004906 28 -0.00004549 -0.00014511 0.00010834 29 0.00018223 -0.00035218 -0.00030791 30 -0.00001795 -0.00017260 -0.00012303 31 -0.00026233 0.00011928 -0.00009012 32 0.00046239 0.00040717 -0.00044502 33 -0.00007931 0.00005978 -0.00021044 34 -0.00007373 0.00028032 -0.00011881 35 0.00022582 0.00007474 0.00050821 36 -0.00039526 0.00027039 -0.00011152 37 -0.00037530 -0.00044283 -0.00008182 38 0.00019413 -0.00016936 0.00021435 39 0.00015614 0.00003825 0.00012642 40 0.00037404 0.00062614 0.00002011 41 0.00016609 0.00005506 -0.00008511 42 -0.00006670 -0.00039546 -0.00021126 43 0.00000784 0.00016858 0.00012212 44 -0.00016712 -0.00016864 -0.00009629 45 0.00004306 0.00006510 0.00023171 46 -0.00021549 0.00048494 0.00021825 47 0.00000495 -0.00039498 0.00001206 48 0.00000732 -0.00048979 -0.00022349 49 0.00004657 0.00053962 0.00036739 50 0.00002118 0.00010980 0.00009233 51 -0.00011401 0.00032714 -0.00006822 52 0.00011618 0.00004227 -0.00011871 53 0.00010474 -0.00026691 -0.00036840 54 -0.00014923 0.00003071 -0.00011350 55 0.00006081 0.00006319 -0.00004785 56 -0.00012098 0.00003586 0.00003890 57 -0.00031798 -0.00002794 -0.00028648 58 0.00052290 0.00000912 0.00028187 59 -0.00010049 0.00016780 0.00012916 60 -0.00040085 -0.00006443 -0.00004309 61 -0.00015915 -0.00011971 0.00009101 62 -0.00025929 0.00000063 -0.00007187 63 -0.00004579 0.00016801 0.00011222 64 0.00039170 0.00001711 0.00000839 65 0.00007681 -0.00001860 0.00001670 66 -0.00000998 0.00012710 0.00000471 67 -0.00006845 -0.00003277 0.00006690 68 -0.00027640 -0.00028821 -0.00014250 69 -0.00030803 -0.00006536 0.00107665 70 -0.00007468 0.00012865 -0.00010620 71 0.00012534 -0.00015988 0.00018894 72 -0.00057860 0.00013491 -0.00006757 73 -0.00060331 0.00037659 -0.00055590 74 0.00003102 0.00024733 0.00003406 75 0.00016473 0.00043532 0.00029604 76 0.00015080 -0.00064131 0.00023594 77 0.00006454 0.00008719 -0.00006829 78 -0.00017610 -0.00039517 0.00017504 79 -0.00045832 -0.00039104 -0.00074136 80 -0.00025091 0.00011202 0.00028175 81 -0.00025944 -0.00020202 0.00012390 82 0.00028805 0.00015290 0.00010728 83 0.00023935 -0.00023698 0.00000595 84 0.00016814 -0.00029135 0.00013237 85 0.00043123 0.00013281 0.00009060 86 -0.00004323 -0.00081420 0.00025206 87 -0.00010761 -0.00015244 -0.00039280 88 0.00052961 -0.00045409 -0.00037723 89 -0.00014977 -0.00047359 -0.00067093 90 0.00027243 0.00033982 0.00000512 91 0.00041995 0.00020895 -0.00003701 92 0.00008079 -0.00030665 0.00020468 93 0.00027079 0.00043783 0.00039541 94 -0.00068912 -0.00038191 -0.00063837 95 0.00009997 -0.00029914 0.00087598 96 -0.00014238 -0.00044131 0.00043190 97 -0.00020594 0.00092471 0.00012554 98 -0.00002289 0.00089517 0.00031934 99 0.00031439 0.00025019 0.00021605 100 -0.00065425 -0.00010380 -0.00025007 101 -0.00055708 -0.00070496 -0.00007118 102 -0.00008895 -0.00013854 0.00042175 Geometry at Step 1 6 -1.6807638 1.5589826 0.0728727 6 -1.2655975 0.8613656 -1.2044131 6 -0.5211315 1.6479003 1.0489138 6 -2.1941449 2.9307076 -0.3158986 6 -2.8069230 3.2980310 -1.4979786 1 -3.0137451 2.7650896 -2.4124856 6 -1.8877128 -0.1642359 -1.8753808 1 -2.7559642 -0.7605961 -1.6477789 6 -0.4131887 1.1572143 2.3309898 1 -1.0910959 0.6164596 2.9716305 7 0.8403676 1.4986963 2.7200074 7 -3.1060905 4.6025634 -1.3298861 7 -1.1643170 -0.3128322 -3.0145913 7 -2.1617487 4.0175038 0.5057121 7 -2.7115568 5.0325596 -0.1100454 7 -0.1612479 0.5626100 -3.0749485 7 -0.2241873 1.2751330 -1.9787688 7 0.6631800 2.2357995 0.7332331 7 1.4915574 2.1440230 1.7423922 29 1.3607811 2.4809157 -1.3931662 8 -2.6974077 0.7184131 0.6306598 6 -3.6272907 1.3471468 1.5156445 1 -4.3490280 1.9655188 0.9680131 1 -4.1567908 0.5311186 2.0140365 1 -3.1302824 1.9690933 2.2687831 6 -1.4659378 -1.1437025 -4.1827364 1 -0.5306898 -1.2143859 -4.7438107 1 -1.7339681 -2.1398742 -3.8253345 6 -3.7993727 5.5096127 -2.2507647 1 -4.8745454 5.3191398 -2.1789458 1 -3.6079584 6.5156545 -1.8672399 6 1.5148576 1.2065710 3.9810120 1 2.2271735 2.0193902 4.1456273 1 0.7593566 1.2653238 4.7699231 6 -2.5746833 -0.5380669 -5.0228856 6 -2.5724763 0.8315847 -5.3256377 6 -3.5972382 -1.3509052 -5.5218846 6 -3.5857939 1.3771445 -6.1155030 1 -1.7795783 1.4715503 -4.9493167 6 -4.6069598 -0.8057153 -6.3208771 1 -3.6044133 -2.4128725 -5.2864324 6 -4.6044363 0.5598948 -6.6156961 1 -3.5757974 2.4397630 -6.3376445 1 -5.3970770 -1.4460720 -6.7029386 1 -5.3936001 0.9866874 -7.2291582 6 2.2222928 -0.1388116 4.0056731 6 3.0357975 -0.4307544 5.1095296 6 2.0958299 -1.0793521 2.9800024 6 3.7126454 -1.6487327 5.1867148 1 3.1434202 0.3009101 5.9073914 6 2.7748908 -2.2995600 3.0593017 1 1.5061536 -0.8603347 2.0964172 6 3.5829007 -2.5889542 4.1590519 1 4.3425694 -1.8617565 6.0466844 1 2.6826324 -3.0124402 2.2448885 1 4.1147927 -3.5352201 4.2138218 6 -3.3267434 5.3601445 -3.6817514 6 -4.2626581 5.2532226 -4.7169023 6 -1.9583017 5.3505895 -3.9870705 6 -3.8391094 5.1567171 -6.0458578 1 -5.3245466 5.2486208 -4.4840167 6 -1.5363293 5.2391146 -5.3122147 1 -1.2233431 5.4129745 -3.1886727 6 -2.4749662 5.1472341 -6.3463168 1 -4.5751408 5.0793060 -6.8420947 1 -0.4735591 5.2278160 -5.5362993 1 -2.1443881 5.0657089 -7.3785608 7 2.8409928 1.1902708 -1.4967581 16 2.6463009 -0.3998786 -1.0678129 8 1.4298484 -0.4949004 -0.2345822 8 2.7509893 -1.3229892 -2.2213339 6 4.0668874 -0.7082765 -0.0170800 6 4.3904531 0.2067235 0.9920281 6 4.7810232 -1.8968364 -0.1641942 6 5.4449267 -0.0804366 1.8515989 1 3.8114655 1.1170700 1.1106330 6 5.8292925 -2.1733801 0.7157846 1 4.5173194 -2.5949814 -0.9514656 6 6.1767468 -1.2745291 1.7338261 1 5.6908876 0.6209146 2.6455367 1 6.3815135 -3.1038085 0.6102882 6 7.2916924 -1.5822981 2.7023228 1 6.9005474 -1.6773521 3.7234718 1 7.8020073 -2.5167160 2.4479203 1 8.0391861 -0.7792230 2.7177796 17 0.9469892 4.7508897 -1.6605011 6 3.1321007 2.3263879 -3.6328471 6 3.7959399 1.4423178 -2.6180915 1 4.1374140 0.5043601 -3.0652200 1 3.1308835 3.3936978 -3.4246967 6 2.3445114 1.8652540 -4.7191005 6 2.3126262 0.5022000 -5.1349490 6 1.5112624 2.7868920 -5.4227710 6 1.5023232 0.0983206 -6.1870004 1 2.9016213 -0.2357886 -4.6011912 6 0.6830840 2.3647994 -6.4519242 1 1.5065543 3.8288640 -5.1116898 6 0.6734784 1.0171603 -6.8478130 1 1.4980249 -0.9467366 -6.4883735 1 0.0290247 3.0777009 -6.9463332 1 0.0201418 0.6873664 -7.6500714 1 4.6678713 1.9537158 -2.1922113 Energy of First State: -3529.7257053300 Energy of Second State: -3529.7257053200 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.001446 (0.000700) NO RMS Gradient El.: 0.000413 (0.000500) YES Max Change of X: 0.000672 (0.004000) YES RMS Change of X: 0.000170 (0.002500) YES Difference in E: 0.000000 (0.000050) YES Overall Effective Gradient: 1 -0.00014285 -0.00011070 -0.00047616 2 -0.00008372 0.00013543 0.00021359 3 0.00077352 -0.00017629 0.00106876 4 -0.00031108 -0.00008801 -0.00081618 5 0.00039720 0.00042080 0.00108247 6 0.00006430 -0.00023886 -0.00044835 7 0.00088125 0.00026832 -0.00105907 8 -0.00039789 -0.00006162 -0.00017901 9 0.00031548 0.00018484 -0.00070837 10 0.00018253 -0.00048603 0.00011276 11 -0.00059806 -0.00008771 -0.00037543 12 0.00004787 -0.00049901 -0.00057028 13 -0.00020446 0.00056286 0.00118402 14 0.00022139 -0.00012176 0.00037151 15 -0.00003964 0.00039056 -0.00018280 16 0.00039989 -0.00013171 -0.00039610 17 -0.00017338 -0.00011275 0.00021597 18 -0.00032353 0.00008593 0.00017789 19 -0.00001715 0.00028491 -0.00013721 20 0.00029439 0.00020576 0.00012488 21 -0.00005106 -0.00002865 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0.00104078 0.00048460 49 0.00005260 -0.00095413 -0.00081312 50 0.00000034 -0.00012250 -0.00011208 51 0.00030696 -0.00062380 -0.00014306 52 0.00010053 -0.00002750 -0.00016887 53 -0.00003033 0.00090472 0.00049184 54 0.00003702 0.00004544 0.00018586 55 0.00004136 0.00015387 0.00000153 56 0.00001649 -0.00021787 -0.00000701 57 0.00072311 -0.00001247 0.00047392 58 -0.00099248 -0.00010081 -0.00051103 59 -0.00018791 0.00011219 -0.00012800 60 0.00082412 -0.00000631 0.00015913 61 0.00036668 -0.00011303 0.00004602 62 0.00036163 0.00007810 0.00032966 63 -0.00008108 0.00016655 0.00009354 64 -0.00087088 -0.00001858 -0.00003780 65 -0.00017723 -0.00004108 -0.00014874 66 -0.00018927 0.00012401 0.00005071 67 0.00005106 -0.00004127 -0.00007490 68 0.00006521 -0.00028054 -0.00036411 69 0.00042637 -0.00024703 -0.00121533 70 -0.00092756 0.00001515 0.00065882 71 0.00002362 0.00029252 0.00099893 72 -0.00017405 -0.00011811 0.00015207 73 0.00095790 -0.00054724 0.00047711 74 -0.00025026 0.00000951 -0.00026953 75 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-0.00015089 0.00058948 102 -0.00000754 -0.00020297 0.00028160 Difference Gradient: (RMS * DE: 0.005730) 1 -0.00325502 -0.00015052 0.00247312 2 -0.00149570 0.00363971 0.00951060 3 -0.00133539 -0.00047163 -0.00031104 4 0.00024956 0.00044862 -0.00078452 5 -0.00021931 0.00045747 -0.00047606 6 -0.00017352 -0.00000089 -0.00022058 7 0.00256988 0.00282798 -0.00035686 8 -0.00010594 0.00085841 0.00066984 9 0.00087357 0.00056507 -0.00026399 10 -0.00012811 0.00013112 -0.00018767 11 0.00016018 0.00226721 -0.00468136 12 0.00024145 -0.00080853 0.00042676 13 0.00787697 0.01221823 0.00322404 14 0.00099774 0.00023819 0.00071703 15 0.00040022 -0.00102616 0.00001115 16 0.00023771 -0.00634041 -0.00492251 17 0.01404359 0.00061094 -0.00023480 18 -0.00212200 -0.00188877 0.00186052 19 0.00228449 -0.00136098 0.00385418 20 -0.00887570 -0.02270156 0.00162436 21 0.00256895 -0.00035886 -0.00169299 22 -0.00129692 0.00087783 0.00088920 23 0.00023206 -0.00021412 -0.00006117 24 0.00026687 -0.00000518 -0.00023159 25 0.00002176 -0.00012440 -0.00008090 26 0.00071626 -0.00174395 -0.00394021 27 0.00015030 0.00060746 -0.00009659 28 0.00014824 0.00059223 0.00113077 29 -0.00045963 0.00066278 -0.00079143 30 0.00013166 -0.00010591 0.00017744 31 0.00001233 -0.00007094 0.00010773 32 0.00104562 0.00016824 0.00167121 33 -0.00017643 0.00000833 -0.00009396 34 -0.00014390 0.00011948 -0.00036486 35 -0.00077083 0.00136884 0.00040785 36 -0.00001497 -0.00009102 0.00070022 37 0.00017593 -0.00045719 0.00041909 38 -0.00004583 -0.00005601 0.00025939 39 0.00011654 0.00008504 -0.00074171 40 0.00009396 0.00006309 -0.00005588 41 -0.00001950 -0.00002209 -0.00005667 42 0.00013741 -0.00012099 0.00014445 43 0.00014657 -0.00010430 -0.00002634 44 0.00008096 -0.00003554 0.00001691 45 0.00003145 -0.00001430 -0.00002023 46 -0.00006059 -0.00030656 -0.00055843 47 -0.00004569 0.00034309 0.00014514 48 0.00016617 0.00011621 0.00001733 49 -0.00006227 0.00005201 -0.00010857 50 -0.00001240 -0.00004413 -0.00002182 51 -0.00006105 -0.00010261 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-0.00047615 2 -0.00008373 0.00013543 0.00021360 3 0.00077352 -0.00017629 0.00106876 4 -0.00031108 -0.00008801 -0.00081619 5 0.00039720 0.00042080 0.00108247 6 0.00006430 -0.00023886 -0.00044835 7 0.00088125 0.00026832 -0.00105907 8 -0.00039789 -0.00006162 -0.00017901 9 0.00031548 0.00018484 -0.00070837 10 0.00018253 -0.00048603 0.00011276 11 -0.00059806 -0.00008771 -0.00037543 12 0.00004787 -0.00049902 -0.00057028 13 -0.00020444 0.00056287 0.00118403 14 0.00022139 -0.00012176 0.00037151 15 -0.00003964 0.00039056 -0.00018280 16 0.00039989 -0.00013172 -0.00039611 17 -0.00017336 -0.00011275 0.00021597 18 -0.00032353 0.00008593 0.00017789 19 -0.00001715 0.00028491 -0.00013720 20 0.00029438 0.00020573 0.00012489 21 -0.00005106 -0.00002865 -0.00015503 22 0.00009237 -0.00008159 -0.00013618 23 0.00010899 0.00003625 -0.00006181 24 0.00011963 0.00019891 0.00003689 25 0.00026939 0.00006401 -0.00028096 26 0.00034246 -0.00033964 -0.00021301 27 0.00006911 0.00015958 -0.00005859 28 0.00006516 0.00021908 -0.00005224 29 -0.00013067 0.00018984 0.00012314 30 0.00012260 -0.00019978 -0.00012461 31 -0.00028974 -0.00018710 -0.00025423 32 -0.00024344 0.00005030 0.00034685 33 0.00026558 0.00041224 -0.00015003 34 0.00028395 0.00030461 -0.00042788 35 -0.00091718 -0.00022848 -0.00033886 36 0.00051273 -0.00016302 0.00058550 37 0.00081674 0.00078511 0.00043964 38 -0.00057098 0.00028421 -0.00040808 39 -0.00010779 -0.00005178 -0.00000090 40 -0.00065323 -0.00101076 -0.00030995 41 0.00004491 -0.00035227 -0.00005663 42 0.00044942 0.00071191 -0.00000892 43 0.00000452 -0.00013452 0.00017701 44 0.00036086 0.00032640 0.00013215 45 -0.00005033 0.00004293 0.00013604 46 0.00008331 -0.00067373 -0.00051336 47 -0.00040380 0.00083730 0.00028350 48 -0.00030650 0.00104078 0.00048460 49 0.00005260 -0.00095413 -0.00081312 50 0.00000034 -0.00012250 -0.00011208 51 0.00030696 -0.00062380 -0.00014306 52 0.00010053 -0.00002750 -0.00016887 53 -0.00003033 0.00090472 0.00049184 54 0.00003702 0.00004544 0.00018586 55 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0.00010569 82 0.00002521 -0.00015269 -0.00037559 83 0.00019530 -0.00017839 0.00001367 84 0.00010254 -0.00004887 0.00018150 85 0.00032379 0.00007997 0.00004445 86 -0.00004433 -0.00061796 0.00018564 87 0.00021300 0.00023169 0.00056898 88 0.00005701 -0.00034255 -0.00007045 89 -0.00003308 -0.00048325 -0.00061609 90 0.00026456 -0.00015001 -0.00011718 91 0.00002119 -0.00017367 -0.00043035 92 -0.00048977 -0.00044592 -0.00052603 93 -0.00005086 0.00039616 0.00002812 94 0.00050569 0.00083097 0.00097189 95 -0.00011075 -0.00013581 0.00065271 96 -0.00037931 0.00144634 0.00055782 97 -0.00016144 0.00053762 0.00005188 98 -0.00064619 -0.00103206 -0.00076406 99 0.00011972 -0.00038072 -0.00013562 100 -0.00020569 -0.00055295 0.00015131 101 -0.00005427 -0.00015089 0.00058948 102 -0.00000755 -0.00020297 0.00028161 Geometry at Step 2 6 -1.6807295 1.5589943 0.0729437 6 -1.2656229 0.8614023 -1.2043957 6 -0.5212194 1.6479871 1.0487253 6 -2.1940800 2.9306841 -0.3157227 6 -2.8070651 3.2979377 -1.4982259 1 -3.0138649 2.7651810 -2.4123344 6 -1.8879147 -0.1643740 -1.8750285 1 -2.7558442 -0.7606872 -1.6475414 6 -0.4133483 1.1572635 2.3312339 1 -1.0912980 0.6168460 2.9715920 7 0.8404421 1.4986738 2.7200731 7 -3.1061630 4.6027056 -1.3297545 7 -1.1643695 -0.3129969 -3.0147204 7 -2.1617597 4.0175400 0.5057378 7 -2.7116326 5.0324588 -0.1099308 7 -0.1615133 0.5625969 -3.0750099 7 -0.2242807 1.2750844 -1.9788244 7 0.6632971 2.2356136 0.7331489 7 1.4916595 2.1439050 1.7422992 29 1.3605919 2.4807330 -1.3932820 8 -2.6973835 0.7184566 0.6308429 6 -3.6274148 1.3471657 1.5157845 1 -4.3491374 1.9655010 0.9680463 1 -4.1568851 0.5309471 2.0139949 1 -3.1304940 1.9690580 2.2690565 6 -1.4660630 -1.1436948 -4.1825884 1 -0.5308414 -1.2145464 -4.7437635 1 -1.7339762 -2.1399049 -3.8253596 6 -3.7993969 5.5096866 -2.2506818 1 -4.8745906 5.3193031 -2.1788371 1 -3.6077162 6.5156828 -1.8670895 6 1.5147585 1.2063686 3.9810591 1 2.2270933 2.0191846 4.1457857 1 0.7592660 1.2650672 4.7701615 6 -2.5743854 -0.5380006 -5.0229638 6 -2.5725236 0.8315355 -5.3258424 6 -3.5974264 -1.3510497 -5.5220391 6 -3.5856321 1.3770962 -6.1154208 1 -1.7796007 1.4715558 -4.9493725 6 -4.6068420 -0.8055541 -6.3207514 1 -3.6045064 -2.4127440 -5.2863701 6 -4.6046018 0.5597610 -6.6155985 1 -3.5758029 2.4397466 -6.3377755 1 -5.3971595 -1.4461389 -6.7029533 1 -5.3935974 0.9866399 -7.2293201 6 2.2223522 -0.1387342 4.0057991 6 3.0359707 -0.4309427 5.1094012 6 2.0959598 -1.0795868 2.9798912 6 3.7126019 -1.6485578 5.1869049 1 3.1434106 0.3009146 5.9073991 6 2.7748081 -2.2994343 3.0593940 1 1.5060584 -0.8603415 2.0965432 6 3.5828674 -2.5892286 4.1590017 1 4.3426196 -1.8617898 6.0466541 1 2.6825875 -3.0125351 2.2449091 1 4.1148392 -3.5351414 4.2138075 6 -3.3269163 5.3601623 -3.6818301 6 -4.2624591 5.2532623 -4.7168054 6 -1.9581756 5.3504663 -3.9870722 6 -3.8392894 5.1567484 -6.0459078 1 -5.3246352 5.2487230 -4.4840770 6 -1.5363712 5.2390805 -5.3123260 1 -1.2232878 5.4128277 -3.1887632 6 -2.4747618 5.1472346 -6.3463041 1 -4.5750979 5.0793321 -6.8420375 1 -0.4734726 5.2277057 -5.5363234 1 -2.1443799 5.0657414 -7.3785579 7 2.8410834 1.1905224 -1.4965322 16 2.6462538 -0.3997495 -1.0677591 8 1.4302837 -0.4949630 -0.2348221 8 2.7509228 -1.3230435 -2.2218505 6 4.0672198 -0.7082844 -0.0171163 6 4.3903047 0.2067941 0.9920675 6 4.7811181 -1.8969504 -0.1640924 6 5.4451788 -0.0805655 1.8519150 1 3.8116013 1.1172516 1.1104211 6 5.8293702 -2.1732659 0.7161040 1 4.5174495 -2.5947477 -0.9517113 6 6.1768183 -1.2746853 1.7338296 1 5.6910600 0.6207657 2.6452203 1 6.3817474 -3.1036621 0.6101874 6 7.2915537 -1.5822996 2.7024383 1 6.9003564 -1.6771695 3.7234632 1 7.8018881 -2.5165656 2.4477828 1 8.0388542 -0.7793166 2.7177200 17 0.9470270 4.7515183 -1.6606927 6 3.1320658 2.3263582 -3.6329245 6 3.7956750 1.4426710 -2.6178997 1 4.1374942 0.5047797 -3.0646541 1 3.1306473 3.3936120 -3.4246475 6 2.3443162 1.8652362 -4.7188969 6 2.3128029 0.5025306 -5.1348118 6 1.5111644 2.7865248 -5.4229587 6 1.5024085 0.0981301 -6.1871394 1 2.9016252 -0.2355970 -4.6018632 6 0.6833121 2.3643661 -6.4523579 1 1.5067158 3.8282207 -5.1117680 6 0.6737682 1.0172106 -6.8476244 1 1.4978334 -0.9466826 -6.4884106 1 0.0294040 3.0779873 -6.9462882 1 0.0204124 0.6877446 -7.6502959 1 4.6679134 1.9538653 -2.1925194 Energy of First State: -3529.7257133900 Energy of Second State: -3529.7257154100 Convergence Check (Actual Value, then Threshold, then Status): Max Gradient El.: 0.000633 (0.000700) YES RMS Gradient El.: 0.000185 (0.000500) YES Max Change of X: 0.001096 (0.004000) YES RMS Change of X: 0.000279 (0.002500) YES Difference in E: 0.000002 (0.000050) YES Overall Effective Gradient: 1 -0.00003712 -0.00014442 -0.00039166 2 0.00011187 0.00036249 0.00020985 3 0.00040270 0.00007835 0.00019607 4 0.00005439 -0.00026443 -0.00008494 5 0.00001790 -0.00015393 -0.00024725 6 0.00017692 0.00002318 0.00005479 7 0.00008239 -0.00000435 -0.00038279 8 -0.00005891 0.00016123 -0.00028946 9 -0.00017757 -0.00037045 0.00020379 10 0.00040853 -0.00027134 -0.00017363 11 -0.00021897 0.00000364 -0.00024363 12 -0.00000086 0.00010461 -0.00030596 13 0.00016229 0.00030171 0.00027276 14 0.00015626 0.00008760 0.00027636 15 0.00001417 0.00013142 -0.00011700 16 0.00031211 -0.00010807 -0.00032716 17 -0.00010551 -0.00011898 0.00027534 18 -0.00018101 0.00007716 0.00020987 19 0.00004091 0.00038956 -0.00024090 20 0.00028466 -0.00007072 0.00011724 21 -0.00005347 -0.00003812 -0.00015998 22 0.00007120 -0.00002048 -0.00010294 23 0.00008585 0.00004751 -0.00008954 24 0.00010531 0.00013634 0.00004765 25 0.00028796 0.00007513 -0.00025579 26 0.00013878 -0.00023791 0.00007932 27 0.00006717 0.00015820 -0.00009492 28 0.00013518 0.00025820 -0.00008397 29 -0.00013111 0.00009709 0.00015767 30 0.00011707 -0.00021776 -0.00013745 31 -0.00024062 -0.00018353 -0.00019742 32 -0.00028759 -0.00014717 0.00014724 33 0.00029066 0.00040811 -0.00016533 34 0.00021122 0.00030040 -0.00028056 35 -0.00007307 0.00031319 -0.00004674 36 -0.00004697 -0.00021383 0.00021551 37 -0.00010604 0.00011934 -0.00003653 38 0.00013046 0.00025795 0.00006701 39 -0.00002889 -0.00000250 0.00005483 40 0.00006717 -0.00034481 0.00003424 41 0.00009080 -0.00008367 -0.00006918 42 0.00005900 0.00004342 -0.00002478 43 -0.00003108 -0.00004654 0.00012387 44 0.00008949 0.00008183 -0.00000736 45 -0.00008535 0.00009526 0.00005725 46 0.00011528 -0.00005611 0.00007264 47 -0.00014997 0.00002404 -0.00011779 48 -0.00003216 0.00009338 0.00000494 49 -0.00015546 0.00011230 -0.00015767 50 -0.00000631 0.00004651 0.00005592 51 0.00001124 0.00021434 0.00012524 52 0.00008647 0.00002655 -0.00011548 53 0.00009294 -0.00003669 -0.00003805 54 0.00000310 0.00000612 0.00007751 55 0.00003872 -0.00001033 -0.00015018 56 -0.00010165 0.00007788 -0.00000024 57 -0.00010365 -0.00002781 0.00003283 58 -0.00014637 -0.00006943 -0.00009677 59 0.00032342 0.00008903 0.00001127 60 -0.00005588 -0.00002114 -0.00005270 61 0.00007189 -0.00011537 0.00005862 62 -0.00006169 0.00008024 -0.00000210 63 -0.00016997 0.00016476 -0.00000637 64 -0.00001057 -0.00001031 0.00011337 65 0.00002610 -0.00002708 0.00002769 66 -0.00006405 0.00011805 0.00004252 67 -0.00000600 -0.00003582 -0.00001881 68 0.00011890 -0.00024854 -0.00034303 69 -0.00063334 0.00029273 0.00018065 70 -0.00006474 0.00006354 0.00005058 71 0.00006252 -0.00035441 0.00019343 72 0.00015098 -0.00024379 0.00017469 73 0.00014155 -0.00020200 0.00007572 74 -0.00033428 -0.00012290 -0.00030306 75 0.00013659 -0.00005613 0.00001388 76 -0.00039795 0.00017747 0.00021647 77 -0.00012210 0.00022425 -0.00003394 78 -0.00016423 -0.00009651 0.00031905 79 0.00030099 0.00031507 0.00028186 80 -0.00030778 -0.00011629 -0.00005098 81 -0.00022702 -0.00021331 0.00003220 82 0.00002704 -0.00002339 -0.00022809 83 0.00022010 -0.00011900 -0.00009826 84 0.00005176 0.00004046 0.00010762 85 0.00014719 -0.00009491 0.00001610 86 -0.00007815 -0.00045776 0.00015948 87 0.00039256 0.00004680 0.00030309 88 -0.00028825 -0.00011315 -0.00011073 89 0.00000156 -0.00033571 -0.00048700 90 0.00025599 -0.00021837 -0.00008597 91 0.00001436 -0.00019454 -0.00019592 92 0.00012609 0.00012546 0.00031813 93 -0.00016797 0.00044717 -0.00008298 94 0.00014255 0.00015642 0.00030002 95 -0.00043969 0.00011897 0.00027196 96 -0.00036044 0.00031938 0.00009311 97 -0.00007256 0.00021890 0.00004169 98 -0.00020811 -0.00021333 0.00007198 99 0.00005537 -0.00009545 -0.00007352 100 -0.00029218 -0.00027533 0.00018849 101 -0.00020809 -0.00013393 0.00038312 102 0.00000709 -0.00033091 0.00018998 Difference Gradient: (RMS * DE: 0.005733) 1 -0.00325393 -0.00015014 0.00247207 2 -0.00149624 0.00363814 0.00950860 3 -0.00133649 -0.00047110 -0.00031082 4 0.00025049 0.00044845 -0.00078422 5 -0.00021848 0.00045867 -0.00047491 6 -0.00017367 -0.00000095 -0.00022051 7 0.00256981 0.00283027 -0.00035574 8 -0.00010717 0.00085783 0.00066981 9 0.00087546 0.00056628 -0.00026524 10 -0.00012864 0.00013079 -0.00018716 11 0.00015962 0.00226667 -0.00468176 12 0.00024162 -0.00080788 0.00042640 13 0.00787780 0.01222106 0.00321910 14 0.00099663 0.00023812 0.00071642 15 0.00039994 -0.00102682 0.00001176 16 0.00023442 -0.00634614 -0.00492288 17 0.01405160 0.00059834 -0.00023306 18 -0.00212605 -0.00188996 0.00186106 19 0.00228537 -0.00136023 0.00385455 20 -0.00885994 -0.02265498 0.00162903 21 0.00256862 -0.00035939 -0.00169237 22 -0.00129705 0.00087778 0.00088895 23 0.00023204 -0.00021406 -0.00006113 24 0.00026684 -0.00000519 -0.00023152 25 0.00002186 -0.00012441 -0.00008099 26 0.00071564 -0.00174340 -0.00393884 27 0.00015000 0.00060752 -0.00009612 28 0.00014846 0.00059211 0.00113081 29 -0.00045947 0.00066258 -0.00079128 30 0.00013161 -0.00010587 0.00017747 31 0.00001230 -0.00007102 0.00010764 32 0.00104557 0.00016813 0.00167156 33 -0.00017660 0.00000824 -0.00009400 34 -0.00014401 0.00011952 -0.00036497 35 -0.00077071 0.00136888 0.00040739 36 -0.00001419 -0.00009148 0.00070035 37 0.00017540 -0.00045726 0.00041949 38 -0.00004578 -0.00005592 0.00025896 39 0.00011626 0.00008510 -0.00074128 40 0.00009404 0.00006309 -0.00005573 41 -0.00001946 -0.00002213 -0.00005681 42 0.00013756 -0.00012076 0.00014428 43 0.00014651 -0.00010429 -0.00002630 44 0.00008104 -0.00003551 0.00001691 45 0.00003144 -0.00001430 -0.00002012 46 -0.00006034 -0.00030632 -0.00055828 47 -0.00004569 0.00034308 0.00014513 48 0.00016634 0.00011616 0.00001738 49 -0.00006232 0.00005204 -0.00010845 50 -0.00001235 -0.00004424 -0.00002194 51 -0.00006108 -0.00010297 -0.00017491 52 -0.00011027 -0.00027081 0.00029818 53 -0.00003239 0.00000846 0.00000173 54 -0.00006276 0.00004465 -0.00005067 55 -0.00000909 -0.00001150 0.00004344 56 -0.00005465 0.00005418 -0.00002118 57 0.00013867 -0.00017953 0.00020732 58 -0.00011058 -0.00001248 0.00007933 59 -0.00013602 -0.00019170 -0.00025284 60 0.00010615 0.00005287 0.00008024 61 0.00000051 0.00002119 0.00003248 62 0.00062982 0.00019144 -0.00006834 63 -0.00065341 0.00039108 -0.00056891 64 -0.00014268 0.00015172 0.00012287 65 0.00001204 -0.00001550 0.00002353 66 -0.00030861 -0.00016812 -0.00003387 67 0.00007191 -0.00009270 0.00020621 68 -0.01873143 0.00995844 0.02350825 69 0.00745149 -0.03699954 0.01868472 70 -0.00287796 0.00542891 -0.00497600 71 -0.00319446 0.00928357 0.00457708 72 0.00118494 0.00313045 -0.00111705 73 -0.00059367 0.00029148 -0.00013241 74 -0.00018083 -0.00088013 -0.00102349 75 -0.00011107 0.00030127 0.00025953 76 0.00022691 0.00022164 0.00046236 77 -0.00100945 -0.00032361 -0.00050609 78 0.00039352 -0.00001025 -0.00009245 79 0.00001789 0.00053591 0.00038646 80 -0.00008256 -0.00006495 -0.00017877 81 -0.00028358 0.00017854 -0.00010370 82 0.00008992 -0.00012499 -0.00018390 83 -0.00015564 0.00006864 -0.00013697 84 -0.00011733 0.00009888 -0.00004754 85 -0.00018338 0.00004060 -0.00009781 86 -0.00339829 -0.00419859 0.00428564 87 0.05052455 0.01692432 -0.02321049 88 -0.02732531 0.01604255 -0.03140679 89 -0.00288872 -0.00141817 0.00427566 90 -0.00256747 -0.00114570 0.00300394 91 0.00113998 -0.00255532 0.00179705 92 -0.00076884 0.00456262 -0.00222855 93 0.00001170 -0.00496145 -0.00057312 94 -0.00399936 0.00430552 -0.00084987 95 0.00090272 -0.00012619 -0.00015351 96 0.00113989 -0.00510063 0.00043150 97 0.00047313 0.00110777 0.00028240 98 -0.00517944 -0.00372237 -0.00797434 99 -0.00016927 -0.00165656 -0.00076734 100 -0.00091254 0.00090880 -0.00091387 101 -0.00036727 -0.00020759 -0.00072328 102 -0.00311204 -0.00049928 0.00643947 Parallel Gradient: (RMS: 0.000185) 1 -0.00003620 -0.00014438 -0.00039236 2 0.00011229 0.00036146 0.00020716 3 0.00040308 0.00007849 0.00019616 4 0.00005432 -0.00026455 -0.00008472 5 0.00001796 -0.00015406 -0.00024712 6 0.00017697 0.00002318 0.00005485 7 0.00008166 -0.00000515 -0.00038269 8 -0.00005888 0.00016099 -0.00028965 9 -0.00017782 -0.00037061 0.00020387 10 0.00040856 -0.00027138 -0.00017358 11 -0.00021901 0.00000300 -0.00024230 12 -0.00000093 0.00010483 -0.00030608 13 0.00016007 0.00029825 0.00027185 14 0.00015598 0.00008753 0.00027615 15 0.00001405 0.00013171 -0.00011701 16 0.00031205 -0.00010628 -0.00032577 17 -0.00010949 -0.00011915 0.00027540 18 -0.00018040 0.00007770 0.00020934 19 0.00004027 0.00038995 -0.00024199 20 0.00028716 -0.00006431 0.00011678 21 -0.00005419 -0.00003801 -0.00015950 22 0.00007157 -0.00002072 -0.00010319 23 0.00008579 0.00004757 -0.00008952 24 0.00010523 0.00013634 0.00004772 25 0.00028796 0.00007517 -0.00025577 26 0.00013857 -0.00023742 0.00008043 27 0.00006713 0.00015803 -0.00009489 28 0.00013514 0.00025803 -0.00008429 29 -0.00013098 0.00009691 0.00015790 30 0.00011704 -0.00021773 -0.00013750 31 -0.00024062 -0.00018351 -0.00019745 32 -0.00028789 -0.00014721 0.00014677 33 0.00029071 0.00040811 -0.00016531 34 0.00021126 0.00030037 -0.00028045 35 -0.00007285 0.00031280 -0.00004685 36 -0.00004697 -0.00021380 0.00021531 37 -0.00010609 0.00011947 -0.00003664 38 0.00013047 0.00025797 0.00006694 39 -0.00002892 -0.00000252 0.00005504 40 0.00006714 -0.00034483 0.00003425 41 0.00009080 -0.00008367 -0.00006916 42 0.00005896 0.00004346 -0.00002482 43 -0.00003112 -0.00004651 0.00012388 44 0.00008947 0.00008184 -0.00000737 45 -0.00008536 0.00009526 0.00005725 46 0.00011529 -0.00005602 0.00007280 47 -0.00014996 0.00002394 -0.00011783 48 -0.00003220 0.00009335 0.00000493 49 -0.00015544 0.00011229 -0.00015764 50 -0.00000630 0.00004653 0.00005592 51 0.00001126 0.00021437 0.00012529 52 0.00008650 0.00002663 -0.00011557 53 0.00009295 -0.00003669 -0.00003805 54 0.00000312 0.00000610 0.00007752 55 0.00003872 -0.00001033 -0.00015019 56 -0.00010163 0.00007786 -0.00000024 57 -0.00010369 -0.00002776 0.00003278 58 -0.00014634 -0.00006943 -0.00009679 59 0.00032346 0.00008908 0.00001134 60 -0.00005591 -0.00002116 -0.00005272 61 0.00007189 -0.00011538 0.00005861 62 -0.00006187 0.00008019 -0.00000208 63 -0.00016978 0.00016465 -0.00000621 64 -0.00001053 -0.00001035 0.00011334 65 0.00002610 -0.00002707 0.00002768 66 -0.00006396 0.00011810 0.00004253 67 -0.00000602 -0.00003579 -0.00001886 68 0.00012420 -0.00025135 -0.00034968 69 -0.00063544 0.00030319 0.00017536 70 -0.00006392 0.00006201 0.00005199 71 0.00006342 -0.00035703 0.00019213 72 0.00015065 -0.00024468 0.00017501 73 0.00014171 -0.00020209 0.00007576 74 -0.00033423 -0.00012265 -0.00030277 75 0.00013662 -0.00005622 0.00001381 76 -0.00039801 0.00017741 0.00021634 77 -0.00012182 0.00022435 -0.00003380 78 -0.00016435 -0.00009651 0.00031908 79 0.00030098 0.00031491 0.00028175 80 -0.00030775 -0.00011627 -0.00005093 81 -0.00022694 -0.00021336 0.00003223 82 0.00002702 -0.00002335 -0.00022804 83 0.00022014 -0.00011902 -0.00009822 84 0.00005179 0.00004043 0.00010764 85 0.00014725 -0.00009492 0.00001613 86 -0.00007719 -0.00045657 0.00015827 87 0.00037827 0.00004202 0.00030965 88 -0.00028052 -0.00011769 -0.00010185 89 0.00000238 -0.00033531 -0.00048821 90 0.00025671 -0.00021805 -0.00008682 91 0.00001404 -0.00019382 -0.00019643 92 0.00012630 0.00012417 0.00031876 93 -0.00016798 0.00044857 -0.00008282 94 0.00014368 0.00015520 0.00030026 95 -0.00043994 0.00011900 0.00027200 96 -0.00036076 0.00032082 0.00009299 97 -0.00007269 0.00021858 0.00004161 98 -0.00020664 -0.00021227 0.00007424 99 0.00005542 -0.00009498 -0.00007331 100 -0.00029192 -0.00027559 0.00018875 101 -0.00020798 -0.00013387 0.00038332 102 0.00000797 -0.00033077 0.00018816 The MECP Optimization has CONVERGED at that geometry !!! Goodbye and fly with us again... Minimum frequency for state A -34.5372 cm^-1 Minimum frequency for state B -6.0248 cm^-1 Sum of electronic and thermal Free Energies for state A -3529.015354 Ha Sum of electronic and thermal Free Energies for state B -3529.020218 Ha Avg sum of electronic and thermal Free Energies for both states -3529.0177860000003 Ha