40 Iteration 0 Energy -122.04328130 C -1.5332777058 0.0594100543 -1.0324652582 C -0.4360596371 0.6929838691 -0.1971667500 C -0.7887903039 0.6211881550 1.2966785536 C -1.0941362523 -0.8199991695 1.7277434426 C -2.2093374910 -1.4319206311 0.8686053564 C -1.8692049258 -1.3646562087 -0.6290023426 N -1.6370424286 0.3848806480 -2.4433371653 N -2.5956809418 0.9643995535 -1.4274232114 H -0.2996710195 1.7332421549 -0.5124504955 H 0.5060902232 0.1581204476 -0.3825715360 H 0.0279744456 1.0383772838 1.8965318577 H -1.6707684303 1.2496042237 1.4755370364 H -1.3740947133 -0.8467244653 2.7871647631 H -0.1841070010 -1.4289785930 1.6274227677 H -2.3957312232 -2.4710734409 1.1623754247 H -3.1439961867 -0.8828866569 1.0461131408 H -2.7043250788 -1.7240343875 -1.2349566980 H -1.0011903605 -2.0048412064 -0.8404005626 H -3.4433708121 0.4078734858 -1.5933738477 H -0.9968201098 1.1565457063 -2.6479457499 C -4.3401892053 -1.6091543657 -4.1211319761 C -3.1082726227 -2.4893411600 -4.0319740771 C -3.4740567014 -3.8557683316 -3.4330292216 C -4.6101344970 -4.5233601983 -4.2216478529 C -5.8421068481 -3.6105936348 -4.3130713992 C -5.4767946947 -2.2389395664 -4.9034344818 N -4.2237419665 -0.1722136061 -4.1931345462 N -4.6606528230 -0.8525961215 -2.9153845360 H -2.3391055144 -1.9802558054 -3.4469055255 H -2.7113641432 -2.6274072323 -5.0474151328 H -2.5918596443 -4.5054828039 -3.4078832695 H -3.7914430444 -3.7117941713 -2.3914726313 H -4.8823663307 -5.4797458432 -3.7604643569 H -4.2566589791 -4.7531986821 -5.2369788224 H -6.6263400348 -4.0828292769 -4.9152889836 H -6.2600287167 -3.4691576331 -3.3066727204 H -6.3365068344 -1.5596974877 -4.9132379784 H -5.1553203082 -2.3585746688 -5.9468621436 H -5.6711613860 -0.6945342310 -2.8865716431 H -3.2496094361 0.0773372070 -3.9834291194 40 Iteration 1 Energy -122.04395213 C -1.6522392062 0.1544721600 -1.0052382654 C -0.5905656785 0.8572345674 -0.1940527403 C -0.8219626327 0.6376212823 1.3017242074 C -0.9256906896 -0.8487140160 1.6356614978 C -2.0163991732 -1.5251134616 0.8082914947 C -1.7915815801 -1.3164823827 -0.6906028798 N -1.8823421080 0.5511951315 -2.3753666519 N -2.8394853789 0.9321550575 -1.2667683573 H -0.6033741434 1.9227295283 -0.4332062660 H 0.3907908773 0.4608332014 -0.4798071924 H -0.0185379666 1.1054737407 1.8756577930 H -1.7516978464 1.1390228824 1.5886698718 H -1.1212523612 -0.9827775514 2.7026624295 H 0.0358892072 -1.3331429754 1.4288395822 H -2.0586186093 -2.5940778171 1.0300821203 H -2.9915508523 -1.1104044654 1.0880911613 H -2.6148810360 -1.7327019810 -1.2695394505 H -0.8729286405 -1.8272526254 -0.9994884457 H -3.6192327687 0.2899318643 -1.4193226815 H -1.3650649961 1.4080111300 -2.5630933371 C -4.5539807331 -1.6361214633 -3.9765587218 C -3.1877859703 -2.2523782435 -4.1435161648 C -3.2041717391 -3.7200926381 -3.7136292452 C -4.2914150757 -4.5003672686 -4.4503638304 C -5.6645386318 -3.8601635778 -4.2582129138 C -5.6523923693 -2.3907607721 -4.6860375249 N -4.7036693453 -0.2094283630 -3.8975266897 N -4.8295681150 -1.0716065583 -2.6672378860 H -2.4566598390 -1.6720423663 -3.5824761648 H -2.9146910697 -2.1879407483 -5.2026070158 H -2.2242674747 -4.1707124653 -3.8878122713 H -3.3880770367 -3.7797229409 -2.6347445909 H -4.3087742575 -5.5389465440 -4.1098947063 H -4.0567451933 -4.5237957061 -5.5207879270 H -6.4236694154 -4.4053569108 -4.8240719408 H -5.9511012520 -3.9289390210 -3.2028484446 H -6.6122188726 -1.9040519827 -4.4997897182 H -5.4685735045 -2.3225542167 -5.7642059789 H -5.8311942256 -1.1107020881 -2.4894723983 H -3.7796378840 0.2141124996 -3.7975489216 40 Iteration 2 Energy -122.04409399 C -1.6738671254 0.1819826262 -0.9851249415 C -0.6229710095 0.8954988373 -0.1699767548 C -0.8304898235 0.6371014919 1.3225181445 C -0.8908443088 -0.8580902512 1.6253205173 C -1.9705628669 -1.5459231230 0.7938642504 C -1.7683076518 -1.2985604664 -0.7016309418 N -1.9273924508 0.6010094081 -2.3437108693 N -2.8833267472 0.9327534979 -1.2194573884 H -0.6673497658 1.9652083148 -0.3852477020 H 0.3649189997 0.5318144673 -0.4747302800 H -0.0330606456 1.1131997182 1.8977658634 H -1.7692014317 1.1078055048 1.6311888626 H -1.0734234344 -1.0192781299 2.6906949236 H 0.0813971390 -1.3131913650 1.4018805249 H -1.9822219832 -2.6200518330 0.9927671993 H -2.9529975431 -1.1627343104 1.0906580151 H -2.5858157173 -1.7245477155 -1.2812417915 H -0.8399489993 -1.7765243158 -1.0330226692 H -3.6512200924 0.2778247821 -1.3778846196 H -1.4360499428 1.4751230757 -2.5195962039 C -4.5502922338 -1.6411868942 -3.9870250325 C -3.1892339433 -2.2781660307 -4.1280436456 C -3.2328640179 -3.7404328006 -3.6887371311 C -4.3181172035 -4.5135096378 -4.4349395998 C -5.6842303066 -3.8485102138 -4.2748707021 C -5.6442352680 -2.3843938398 -4.7135536874 N -4.6798682204 -0.2125498727 -3.9158500208 N -4.8461879514 -1.0715942981 -2.6844757895 H -2.4599686821 -1.7058873750 -3.5566915654 H -2.8959036596 -2.2203722261 -5.1822252194 H -2.2566694371 -4.2062453560 -3.8433033596 H -3.4341404415 -3.7808738168 -2.6129927390 H -4.3585357974 -5.5469277097 -4.0819747294 H -4.0622083866 -4.5558822647 -5.5001125322 H -6.4420973822 -4.3885344663 -4.8469340802 H -5.9885612641 -3.9024758604 -3.2235400082 H -6.6006630129 -1.8847806827 -4.5448105014 H -5.4424170296 -2.3254582687 -5.7882043446 H -5.8521510876 -1.0928394326 -2.5307789004 H -3.7529959738 0.1962811769 -3.7888306803 40 Iteration 3 Energy -122.04411783 C -1.7004231921 0.2000570318 -0.9536610551 C -0.6113598217 0.8736541529 -0.1549251365 C -0.7590685011 0.5647944454 1.3349128350 C -0.8284038796 -0.9391647061 1.5874889179 C -1.9515310873 -1.5820658102 0.7785435540 C -1.8060088792 -1.2873966230 -0.7147706046 N -1.9916271709 0.6677258242 -2.2887636165 N -2.9066070784 0.9731925507 -1.1258616283 H -0.6506402342 1.9508537744 -0.3305626819 H 0.3583560950 0.5099015114 -0.5129427037 H 0.0697385223 1.0090726768 1.8908730470 H -1.6758083270 1.0375594526 1.7014611318 H -0.9692625913 -1.1349314232 2.6533340014 H 0.1268988026 -1.3990306743 1.3078933108 H -1.9729559439 -2.6621141102 0.9409877721 H -2.9143134812 -1.1943259831 1.1285765914 H -2.6525187892 -1.6814707113 -1.2746950289 H -0.8990562076 -1.7673004906 -1.0987282571 H -3.6877130881 0.3335167512 -1.2801776163 H -1.4937030978 1.5402626681 -2.4531909652 C -4.5653232405 -1.6155957428 -3.9625048926 C -3.2139566508 -2.2731460060 -4.1065835565 C -3.2840028434 -3.7438001822 -3.7005729182 C -4.3764081164 -4.4824854460 -4.4708982252 C -5.7320668494 -3.7972579538 -4.3074992957 C -5.6639530729 -2.3254694190 -4.7144738642 N -4.6701573040 -0.1872898156 -3.8635863094 N -4.8640400246 -1.0692354253 -2.6506819477 H -2.4797500352 -1.7268836885 -3.5166661914 H -2.9104110915 -2.1959060186 -5.1565677720 H -2.3145887849 -4.2221354452 -3.8598703701 H -3.4927518344 -3.8042799990 -2.6273349297 H -4.4375279738 -5.5219445937 -4.1393702481 H -4.1121145175 -4.5082829758 -5.5345836494 H -6.4945924205 -4.3122153992 -4.8961820548 H -6.0448167487 -3.8683139643 -3.2596979165 H -6.6133924796 -1.8136979706 -4.5430548084 H -5.4516537929 -2.2468487437 -5.7857679405 H -5.8719436479 -1.0753418850 -2.5086875664 H -3.7373282672 0.2010183306 -3.7145031604 40 Iteration 4 Energy -122.04415834 C -1.6999685606 0.2010765548 -0.9535887877 C -0.6179779007 0.8958600324 -0.1635819914 C -0.7558576491 0.5925642844 1.3281801497 C -0.8006214266 -0.9108257834 1.5898477153 C -1.9156003265 -1.5764636139 0.7880182438 C -1.7798953405 -1.2868591019 -0.7069580186 N -2.0053177560 0.6561354428 -2.2898752287 N -2.9180502846 0.9552809447 -1.1236691252 H -0.6759847881 1.9712638846 -0.3445485074 H 0.3563141422 0.5464601650 -0.5233605679 H 0.0674143710 1.0529379977 1.8792497345 H -1.6788435837 1.0529890245 1.6944824677 H -0.9354803570 -1.1024375265 2.6571568182 H 0.1611824759 -1.3568909101 1.3101847737 H -1.9184527897 -2.6558241129 0.9563637506 H -2.8837595444 -1.2031693728 1.1386468268 H -2.6207761199 -1.6989417948 -1.2627268705 H -0.8658497761 -1.7529269765 -1.0910317766 H -3.6919905572 0.3048840804 -1.2689393673 H -1.5225173463 1.5355155694 -2.4628868279 C -4.5804738337 -1.6191330784 -3.9564323021 C -3.2338086945 -2.2851215471 -4.1064070583 C -3.3129917664 -3.7560837459 -3.7044258223 C -4.4130856852 -4.4853509818 -4.4727274553 C -5.7632080668 -3.7901506632 -4.3048978660 C -5.6855004722 -2.3182082052 -4.7087557835 N -4.6747358380 -0.1905165452 -3.8506613558 N -4.8729520016 -1.0776860432 -2.6416079778 H -2.4945355665 -1.7455966224 -3.5164529059 H -2.9322650126 -2.2060075394 -5.1568324823 H -2.3475954672 -4.2409782334 -3.8682364932 H -3.5183312157 -3.8164435677 -2.6306379304 H -4.4812454860 -5.5246188223 -4.1421910813 H -4.1515182564 -4.5121359788 -5.5371122708 H -6.5311017223 -4.2986511004 -4.8921601988 H -6.0736314990 -3.8605784497 -3.2563655969 H -6.6308251896 -1.8001661047 -4.5333799989 H -5.4752901862 -2.2381257247 -5.7802175339 H -5.8805024330 -1.0766446728 -2.4972883273 H -3.7389308307 0.1895832747 -3.7000156348 40 Iteration 5 Energy -122.04174714 C -1.7318704886 0.1852644589 -0.9683191198 C -0.6388285660 0.8981350034 -0.1736897583 C -0.7739252262 0.5873923922 1.3259248055 C -0.8056400599 -0.9244239001 1.5964261386 C -1.9212513009 -1.6049158228 0.7945403305 C -1.7902457355 -1.3103038884 -0.6972317349 N -2.0626650906 0.6112912384 -2.3255148620 N -2.9642908993 0.9353769387 -1.1513247849 H -0.7037186812 1.9724132089 -0.3576522643 H 0.3496965873 0.5576053731 -0.5309168030 H 0.0511569298 1.0546447838 1.8804248967 H -1.6997220713 1.0393571117 1.6883922071 H -0.9397903782 -1.1234041791 2.6658636298 H 0.1648973586 -1.3532797429 1.3123460731 H -1.9105154326 -2.6871202393 0.9628557641 H -2.9037471912 -1.2476600477 1.1442910041 H -2.6320548276 -1.7437523031 -1.2431488709 H -0.8668379793 -1.7684482209 -1.0744269313 H -3.7284026481 0.2739188446 -1.2781795531 H -1.5911207014 1.5028743021 -2.5206107545 C -4.5532461181 -1.5932317834 -3.9510850487 C -3.2123218931 -2.2512630091 -4.0994264871 C -3.2900875894 -3.7388619526 -3.6892903511 C -4.3939669911 -4.4715130573 -4.4637147448 C -5.7519780006 -3.7919533816 -4.3065625050 C -5.6704102129 -2.3031653267 -4.7187969014 N -4.6387170306 -0.1535385305 -3.8367708698 N -4.8423850495 -1.0492884398 -2.6395727201 H -2.4748794195 -1.7004948023 -3.5111548146 H -2.9098986524 -2.1734462130 -5.1504150836 H -2.3210659357 -4.2192972023 -3.8499730031 H -3.5020587319 -3.8124462117 -2.6080690732 H -4.4547963924 -5.5140946420 -4.1284795113 H -4.1343853694 -4.4949496698 -5.5301041659 H -6.5149410086 -4.3116121726 -4.8999485756 H -6.0759504437 -3.8590693248 -3.2601524920 H -6.6255369515 -1.7897541492 -4.5550070859 H -5.4498907892 -2.2231711206 -5.7962344595 H -5.8541740043 -1.0538766079 -2.4911077046 H -3.6939093435 0.2310787427 -3.6808603135 40 Iteration 6 Energy -122.04416768 C -1.7013140985 0.2015206209 -0.9556810044 C -0.6203831067 0.8980466908 -0.1647760547 C -0.7570509009 0.5936864500 1.3272918640 C -0.7993909173 -0.9101276047 1.5879541102 C -1.9142337291 -1.5770125275 0.7863555351 C -1.7792386450 -1.2866562502 -0.7089368688 N -2.0069535088 0.6563066373 -2.2923164536 N -2.9209838430 0.9533872187 -1.1266054322 H -0.6801868674 1.9735266649 -0.3451520708 H 0.3547245400 0.5507118419 -0.5250485787 H 0.0659373666 1.0551257141 1.8781942686 H -1.6806759384 1.0521970198 1.6946100160 H -0.9330457576 -1.1028759215 2.6553659081 H 0.1630175355 -1.3541532800 1.3068895400 H -1.9153193332 -2.6565633713 0.9540598301 H -2.8829192892 -1.2056055068 1.1384109189 H -2.6196402899 -1.7000194010 -1.2648403182 H -0.8642701434 -1.7513874658 -1.0926907850 H -3.6927032978 0.3007048823 -1.2738758405 H -1.5257066283 1.5369127797 -2.4644283866 C -4.5807845615 -1.6181299447 -3.9538113111 C -3.2342784122 -2.2839151154 -4.1034903546 C -3.3137114822 -3.7558116896 -3.7015229067 C -4.4137870847 -4.4845529539 -4.4710649003 C -5.7643793001 -3.7901074118 -4.3040909366 C -5.6857815911 -2.3173443591 -4.7073906719 N -4.6758122869 -0.1894717412 -3.8471811579 N -4.8727294910 -1.0771008510 -2.6385635775 H -2.4951417544 -1.7439387116 -3.5135521742 H -2.9327320739 -2.2050366827 -5.1539805448 H -2.3481719670 -4.2406182222 -3.8650553405 H -3.5199179820 -3.8186047833 -2.6276740382 H -4.4819854394 -5.5241839356 -4.1410957187 H -4.1521466379 -4.5103708101 -5.5354591618 H -6.5315220652 -4.2984250320 -4.8928033739 H -6.0764499802 -3.8612446432 -3.2560175938 H -6.6314605818 -1.7991810089 -4.5335837847 H -5.4740556409 -2.2371350870 -5.7788882691 H -5.8803608801 -1.0781713407 -2.4939105980 H -3.7400925032 0.1920826747 -3.6970722924 40 Iteration 7 Energy -122.04417255 C -1.7024734545 0.2031844723 -0.9565923377 C -0.6231956220 0.9019267256 -0.1653679445 C -0.7582907267 0.5956976566 1.3265340048 C -0.7965694368 -0.9085760726 1.5856370617 C -1.9106817432 -1.5772499926 0.7843882722 C -1.7770236854 -1.2853847197 -0.7107371910 N -2.0091244178 0.6581668998 -2.2931214097 N -2.9241098374 0.9521978764 -1.1270497848 H -0.6862052236 1.9774405357 -0.3446583759 H 0.3528160705 0.5579265852 -0.5266694342 H 0.0639233324 1.0588057113 1.8772405620 H -1.6829689000 1.0513507733 1.6948476913 H -0.9286586080 -1.1029605255 2.6529885694 H 0.1666496209 -1.3497152039 1.3027582920 H -1.9090989727 -2.6570224505 0.9509361055 H -2.8800228632 -1.2085737543 1.1377871858 H -2.6167150965 -1.7005070591 -1.2664098915 H -0.8609962329 -1.7479531984 -1.0947037926 H -3.6934883897 0.2967541513 -1.2749617411 H -1.5297147638 1.5400536759 -2.4642708144 C -4.5831142592 -1.6179582612 -3.9519930626 C -3.2363614561 -2.2830882768 -4.1010251609 C -3.3157390533 -3.7551430020 -3.6985400032 C -4.4151041888 -4.4840429000 -4.4692276087 C -5.7662346823 -3.7903462171 -4.3035869199 C -5.6873551854 -2.3172860588 -4.7066845571 N -4.6796680291 -0.1894620590 -3.8447679490 N -4.8757087505 -1.0772297707 -2.6366076008 H -2.4974173347 -1.7425121870 -3.5114163284 H -2.9344177450 -2.2054871975 -5.1514748151 H -2.3499325494 -4.2396777579 -3.8612916891 H -3.5229158095 -3.8189104771 -2.6248019654 H -4.4830817412 -5.5237853525 -4.1393029774 H -4.1528570391 -4.5094877465 -5.5334709737 H -6.5322849453 -4.2985742324 -4.8938687692 H -6.0802133497 -3.8617087748 -3.2560841735 H -6.6332834977 -1.7989005938 -4.5346942383 H -5.4736639083 -2.2371500950 -5.7779150530 H -5.8833806622 -1.0797134802 -2.4916469829 H -3.7440990865 0.1931369144 -3.6953150631 40 Iteration 8 Energy -122.04418078 C -1.7064819354 0.2079213807 -0.9579751550 C -0.6312718349 0.9127254998 -0.1666945051 C -0.7613730653 0.6016280367 1.3246736669 C -0.7880784229 -0.9036106995 1.5798267399 C -1.8998338072 -1.5776158814 0.7797601328 C -1.7709182285 -1.2815415174 -0.7148984079 N -2.0172793548 0.6631363595 -2.2937159206 N -2.9334626497 0.9492356645 -1.1258615757 H -0.7033424643 1.9881987995 -0.3429407720 H 0.3469399083 0.5778775702 -0.5307972975 H 0.0584807558 1.0693995336 1.8749264341 H -1.6888229505 1.0493898815 1.6956968285 H -0.9156134170 -1.1020259635 2.6469817298 H 0.1773120169 -1.3369446155 1.2923445969 H -1.8906840238 -2.6578180160 0.9434845706 H -2.8707829305 -1.2163479338 1.1364099981 H -2.6087502039 -1.7013842483 -1.2697138606 H 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-3.6906983570 40 Iteration 9 Energy -122.04418906 C -1.7132417172 0.2153189326 -0.9587097265 C -0.6431770597 0.9286155589 -0.1682296621 C -0.7653646508 0.6107848802 1.3223571711 C -0.7754538366 -0.8955587860 1.5720700384 C -1.8837024539 -1.5776032124 0.7740656393 C -1.7627079579 -1.2753510648 -0.7199373131 N -2.0313339734 0.6710611967 -2.2926251878 N -2.9476454424 0.9455606584 -1.1214184532 H -0.7280453590 2.0038649296 -0.3401497365 H 0.3376313022 0.6063451896 -0.5366088100 H 0.0511128198 1.0852607325 1.8718273907 H -1.6964608325 1.0472840110 1.6976259665 H -0.8961978199 -1.0993492572 2.6389640073 H 0.1929509870 -1.3179061630 1.2784216706 H -1.8636233072 -2.6582329791 0.9340258136 H -2.8567350255 -1.2267517231 1.1352462482 H -2.5981833939 -1.7017305310 -1.2732326787 H -0.8410656859 -1.7212448521 -1.1102222766 H -3.7064636402 0.2777288949 -1.2703960069 H -1.5662319270 1.5612934263 -2.4604826738 C -4.5990963601 -1.6177792915 -3.9460585205 C -3.2509865057 -2.2797887513 -4.0914839959 C -3.3302599553 -3.7505259410 -3.6834569351 C -4.4248593282 -4.4831959037 -4.4577747348 C -5.7783808506 -3.7919471068 -4.3012015332 C -5.6990676175 -2.3188496238 -4.7049333994 N -4.7023328251 -0.1899657157 -3.8351075140 N -4.8956205066 -1.0796554688 -2.6300870607 H -2.5129797761 -1.7357729480 -3.5041680337 H -2.9478382409 -2.2082347762 -5.1419140066 H -2.3631385790 -4.2345018353 -3.8398932627 H -3.5428462782 -3.8118295860 -2.6106041051 H -4.4923242404 -5.5221809638 -4.1252612476 H -4.1574754191 -4.5107765597 -5.5206307154 H -6.5390290231 -4.3013494399 -4.8974596280 H -6.1002710887 -3.8631912673 -3.2561937645 H -6.6460673409 -1.8002474453 -4.5402139538 H -5.4779100659 -2.2401878973 -5.7748637414 H -5.9032287814 -1.0875195577 -2.4844896832 H -3.7687394225 0.1975208069 -3.6859251015 40 Iteration 10 Energy -122.04419721 C -1.7239906027 0.2263616797 -0.9588331911 C -0.6600165022 0.9506731608 -0.1701927430 C -0.7705756781 0.6242186111 1.3193377990 C -0.7584514976 -0.8831954814 1.5618577490 C -1.8619347688 -1.5762524360 0.7669494981 C -1.7528918650 -1.2657577193 -0.7261938231 N -2.0532101252 0.6829314397 -2.2895893460 N -2.9680839424 0.9415366931 -1.1134049594 H -0.7614116407 2.0253538041 -0.3364724026 H 0.3235132980 0.6442917988 -0.5445455394 H 0.0415563547 1.1075458116 1.8674519204 H -1.7059901060 1.0457202067 1.7009295688 H -0.8698222248 -1.0937818116 2.6284060313 H 0.2137941863 -1.2910913880 1.2604523567 H -1.8270827188 -2.6571769735 0.9220603587 H -2.8374138615 -1.2392249760 1.1343352198 H -2.5855590946 -1.7005778904 -1.2771479205 H -0.8277813671 -1.6978177237 -1.1237208193 H -3.7200707144 0.2659032551 -1.2620347470 H -1.6003974185 1.5796782861 -2.4560953948 C -4.6118354978 -1.6182500346 -3.9440415641 C -3.2626461474 -2.2784157628 -4.0875877970 C -3.3413967022 -3.7475195917 -3.6744023740 C -4.4329880801 -4.4840092468 -4.4492668459 C -5.7878679237 -3.7937816464 -4.2988759648 C -5.7092769111 -2.3213095480 -4.7044001033 N -4.7184320202 -0.1908680685 -3.8310368958 N -4.9107006044 -1.0823131521 -2.6277281859 H -2.5252235771 -1.7318188487 -3.5020289475 H -2.9594753607 -2.2100054236 -5.1382043165 H -2.3734542580 -4.2314160611 -3.8258732752 H -3.5573484548 -3.8039756888 -2.6020519260 H -4.5003685296 -5.5218935713 -4.1135082450 H -4.1621293727 -4.5150400083 -5.5111503193 H -6.5456411273 -4.3051071702 -4.8970891340 H -6.1132536952 -3.8640571739 -3.2549278522 H -6.6570989003 -1.8034591412 -4.5424127568 H -5.4858359230 -2.2439638247 -5.7738895741 H -5.9182724035 -1.0923674620 -2.4823910353 H -3.7861656352 0.1989434966 -3.6807154414 40 Iteration 11 Energy -122.04420243 C -1.7334360388 0.2357430061 -0.9585072973 C -0.6727829383 0.9672126776 -0.1718934543 C -0.7744396764 0.6352732169 1.3169560694 C -0.7473162932 -0.8726139264 1.5546950388 C -1.8475323180 -1.5734179428 0.7621885866 C -1.7478630658 -1.2572936329 -0.7303947307 N -2.0716101872 0.6930986256 -2.2864448602 N -2.9839771912 0.9404211414 -1.1063751305 H -0.7845791184 2.0413697663 -0.3346024184 H 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-4.5060236896 -5.5226233854 -4.1053384823 H -4.1667491174 -4.5195910882 -5.5052260044 H -6.5512942885 -4.3091884945 -4.8937065568 H -6.1202066783 -3.8649901749 -3.2521807365 H -6.6657716790 -1.8075010484 -4.5413474162 H -5.4948562815 -2.2476203987 -5.7732582640 H -5.9280518586 -1.0948972505 -2.4824253686 H -3.7969821120 0.1985593692 -3.6789517737 40 Iteration 12 Energy -122.04420489 C -1.7424271240 0.2448566245 -0.9589256639 C -0.6835005657 0.9810857286 -0.1742355252 C -0.7781476806 0.6456132929 1.3142181744 C -0.7405637217 -0.8624971564 1.5486703382 C -1.8384942885 -1.5689444883 0.7580102112 C -1.7463316097 -1.2488240135 -0.7342320174 N -2.0878973561 0.7030018207 -2.2844697322 N -2.9975483154 0.9418820434 -1.1014263294 H -0.8016933004 2.0548611984 -0.3347441979 H 0.3015095521 0.6900553221 -0.5564312362 H 0.0299574379 1.1389415099 1.8593531940 H -1.7172232883 1.0500950276 1.7051085760 H -0.8411081888 -1.0802786648 2.6148594327 H 0.2360029478 -1.2542331571 1.2396099498 H -1.7857925781 -2.6498227695 0.9076560680 H -2.8162612121 -1.2482393037 1.1335152355 H -2.5768837496 -1.6928632661 -1.2812503950 H -0.8185592488 -1.6641429505 -1.1430949169 H -3.7426453991 0.2584840614 -1.2481325588 H -1.6503293549 1.6071763450 -2.4508667654 C -4.6280868085 -1.6204994107 -3.9431557215 C -3.2774715859 -2.2787046909 -4.0872580891 C -3.3531463239 -3.7459724698 -3.6684703398 C -4.4433328989 -4.4877287970 -4.4398630760 C -5.7992816186 -3.7988115134 -4.2920317951 C -5.7245212533 -2.3275108450 -4.7013436598 N -4.7362726213 -0.1933978520 -3.8310500532 N -4.9272402594 -1.0862144628 -2.6267011311 H -2.5404100279 -1.7291044401 -3.5038857263 H -2.9763451266 -2.2113026960 -5.1385518613 H -2.3843607995 -4.2290860372 -3.8168447308 H -3.5697016546 -3.7959244388 -2.5960298436 H -4.5095641610 -5.5241831606 -4.0997392845 H -4.1718695313 -4.5234356396 -5.5014850549 H -6.5564494885 -4.3139369243 -4.8876696853 H -6.1235488594 -3.8668244625 -3.2475586406 H -6.6735279678 -1.8124609498 -4.5371226545 H -5.5047591000 -2.2513460576 -5.7714974758 H -5.9348332835 -1.0963970043 -2.4822098590 H -3.8048968181 0.1974669512 -3.6787659147 40 Iteration 13 Energy -122.04420705 C -1.7479941778 0.2510776618 -0.9603751845 C -0.6890492868 0.9886160853 -0.1768956112 C -0.7808466580 0.6524289260 1.3115527619 C -0.7400109631 -0.8557159675 1.5452214703 C -1.8372221043 -1.5642190418 0.7553350453 C -1.7482761821 -1.2428222960 -0.7368538254 N -2.0967878168 0.7095878277 -2.2848732308 N -3.0046888431 0.9455368023 -1.1005241459 H -0.8083999875 2.0622964988 -0.3370942791 H 0.2956799631 0.6984366391 -0.5604879476 H 0.0272515940 1.1470385365 1.8555703069 H -1.7199933670 1.0549165040 1.7043265778 H -0.8394205010 -1.0741735383 2.6114086773 H 0.2371921120 -1.2454373167 1.2355988407 H -1.7816629831 -2.6450544223 0.9041966611 H -2.8152305855 -1.2461215952 1.1324560197 H -2.5790087464 -1.6880264565 -1.2827105817 H -0.8204642476 -1.6558439340 -1.1479101681 H -3.7488170906 0.2609805633 -1.2464093250 H -1.6613632517 1.6147117144 -2.4516748626 C -4.6320134941 -1.6218736204 -3.9420056967 C -3.2809403238 -2.2790794826 -4.0878370286 C -3.3541932181 -3.7465339688 -3.6692591037 C -4.4451245095 -4.4893796019 -4.4384776479 C -5.8013468594 -3.8017013273 -4.2878818612 C -5.7291080215 -2.3304808370 -4.6979550995 N -4.7405115191 -0.1947477412 -3.8317504727 N -4.9298406168 -1.0870224158 -2.6256271930 H -2.5438375981 -1.7288837920 -3.5049898644 H -2.9811702837 -2.2106638483 -5.1394604532 H -2.3851486066 -4.2285248313 -3.8195615152 H -3.5685975283 -3.7968363840 -2.5963841581 H -4.5097829172 -5.5258970439 -4.0982175879 H -4.1757898235 -4.5248908234 -5.5006538625 H -6.5595168636 -4.3179562984 -4.8812714999 H -6.1230287655 -3.8694321196 -3.2425673287 H -6.6784800057 -1.8168103703 -4.5313037112 H -5.5122537779 -2.2540805691 -5.7686632763 H -5.9373747269 -1.0971266061 -2.4807110017 H -3.8091497085 0.1964995932 -3.6799108759 40 Iteration 14 Energy -122.04421060 C -1.7565931288 0.2617526542 -0.9647661462 C -0.6969734897 1.0002289933 -0.1831506074 C -0.7859818900 0.6644015617 1.3055478180 C -0.7428029894 -0.8436900476 1.5394301956 C -1.8394703897 -1.5542709468 0.7505165558 C -1.7539399176 -1.2322450193 -0.7417696068 N -2.1091830513 0.7202350278 -2.2883430578 N -3.0146877184 0.9541941766 -1.1024798399 H -0.8161520377 2.0738507124 -0.3438387584 H 0.2871573197 0.7095735450 -0.5680783429 H 0.0226502283 1.1600960493 1.8478351828 H -1.7248310140 1.0657834723 1.7001540404 H -0.8417902525 -1.0620123317 2.6057260662 H 0.2349609594 -1.2320463126 1.2298869517 H -1.7810501482 -2.6350443472 0.8988386971 H -2.8176671567 -1.2387914444 1.1294459535 H -2.5852872196 -1.6784668142 -1.2858654654 H -0.8263351278 -1.6436434594 -1.1548867945 H -3.7578121917 0.2682905702 -1.2468631664 H -1.6754462240 1.6260102004 -2.4560760084 C -4.6388370785 -1.6245938570 -3.9384499046 C -3.2867676817 -2.2790768592 -4.0882792431 C -3.3545525384 -3.7474299712 -3.6716003619 C -4.4470756904 -4.4920042156 -4.4368635075 C -5.8040765455 -3.8076716606 -4.2793922942 C -5.7372534780 -2.3362597993 -4.6899271093 N -4.7490151635 -0.1974486368 -3.8315178604 N -4.9337086671 -1.0882737500 -2.6221376204 H -2.5496093679 -1.7278860349 -3.5063575354 H -2.9896983931 -2.2082481670 -5.1405158763 H -2.3849194086 -4.2265436798 -3.8272304102 H -3.5637734289 -3.8003920870 -2.5977814879 H -4.5077571515 -5.5290887968 -4.0975072103 H -4.1826202768 -4.5255883032 -5.5003241106 H -6.5641829790 -4.3257490728 -4.8687285095 H -6.1203653694 -3.8757941120 -3.2324264939 H -6.6873219723 -1.8252657803 -4.5188147859 H -5.5255328705 -2.2589944156 -5.7616049899 H -5.9409854761 -1.0992927131 -2.4753206779 H -3.8178378450 0.1954284142 -3.6818024666 40 Iteration 15 Energy -122.04421368 C -1.7704723941 0.2792325459 -0.9730495872 C -0.7111701127 1.0212370791 -0.1945336006 C -0.7951343287 0.6855097770 1.2945112663 C -0.7456372498 -0.8224303269 1.5286310989 C -1.8408419926 -1.5377888718 0.7418750148 C -1.7612262599 -1.2147804451 -0.7505348145 N 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H -6.5877739911 -4.3687032105 -4.8086783544 H -6.1165515714 -3.9123383365 -3.1817559018 H -6.7422924633 -1.8709906630 -4.4579789117 H -5.5961231222 -2.2860761062 -5.7215376738 H -5.9731645428 -1.1216880541 -2.4355626373 H -3.8890056896 0.1976795729 -3.6835015974 40 Iteration 17 Energy -122.04422343 C -1.8050789467 0.3225188059 -0.9977742131 C -0.7479861725 1.0768828031 -0.2286581799 C -0.8200825231 0.7444629711 1.2618656071 C -0.7537546918 -0.7622965511 1.5002683949 C -1.8450411357 -1.4918813168 0.7211102173 C -1.7789479088 -1.1706765380 -0.7723082623 N -2.1802143629 0.7725981942 -2.3185065649 N -3.0749578018 0.9968165492 -1.1223062830 H -0.8809088814 2.1485918897 -0.3916823374 H 0.2364399332 0.7969999077 -0.6210789549 H -0.0136478410 1.2530501798 1.7954320111 H -1.7611512897 1.1338158746 1.6631502315 H -0.8441214566 -0.9779908047 2.5678895264 H 0.2276604297 -1.1376224585 1.1864252367 H -1.7660738597 -2.5714741797 0.8691747503 H -2.8253552846 -1.1939625169 1.1087616521 H -2.6099875212 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-3.9026452946 0.2003165770 -3.6833886770 40 Iteration 18 Energy -122.04423430 C -1.8047736149 0.3211434425 -1.0010240235 C -0.7477935939 1.0775913983 -0.2337293381 C -0.8212285780 0.7492286320 1.2576179282 C -0.7561994981 -0.7567618177 1.5005137534 C -1.8479498207 -1.4876249284 0.7233979854 C -1.7800154152 -1.1713410120 -0.7709690401 N -2.1787815379 0.7673813725 -2.3231942313 N -3.0740645837 0.9960161959 -1.1271526508 H -0.8819736977 2.1487471204 -0.3993183360 H 0.2369548913 0.7976366851 -0.6249302874 H -0.0152804779 1.2588353443 1.7908658850 H -1.7625653601 1.1404316613 1.6564825037 H -0.8460836652 -0.9691008353 2.5687944965 H 0.2247402122 -1.1339230165 1.1873147591 H -1.7706782674 -2.5667749539 0.8752706648 H -2.8281470222 -1.1868073493 1.1089250165 H -2.6106418305 -1.6310815155 -1.3044385593 H -0.8507057187 -1.5723290280 -1.1905291966 H -3.8082098602 0.2977938539 -1.2583075327 H -1.7593927120 1.6782761471 -2.4997499782 C -4.7001962428 -1.6355164027 -3.9118597065 C -3.3376942771 -2.2603607260 -4.0888603332 C -3.3636183230 -3.7319600732 -3.6781236109 C -4.4575916877 -4.4977814563 -4.4200244765 C -5.8250166133 -3.8443043288 -4.2272866802 C -5.7996123204 -2.3717368512 -4.6377721044 N -4.8395235645 -0.2103919895 -3.8090174910 N -4.9785326411 -1.0970735388 -2.5925531091 H -2.6021078631 -1.6956515681 -3.5181388440 H -3.0606384682 -2.1788254854 -5.1457879351 H -2.3878210467 -4.1881306111 -3.8617609641 H -3.5435229240 -3.7959823412 -2.5996154512 H -4.4867047304 -5.5372287255 -4.0837298066 H -4.2183117024 -4.5211520047 -5.4896870796 H -6.5881662629 -4.3779594750 -4.7985021376 H -6.1137520535 -3.9201268031 -3.1728853281 H -6.7563835837 -1.8810275081 -4.4464154181 H -5.6124304279 -2.2903727265 -5.7137955971 H -5.9817286305 -1.1302036502 -2.4227449341 H -3.9145269474 0.2046972969 -3.6829088439 40 Iteration 19 Energy -122.04424119 C -1.8093860603 0.3252385046 -1.0080393836 C -0.7520117085 1.0848100776 -0.2442349845 C -0.8255129629 0.7623753784 1.2484193127 C -0.7612650307 -0.7425619405 1.4974897600 C -1.8537074428 -1.4759647592 0.7238783490 C -1.7850618297 -1.1662821541 -0.7718341953 N -2.1840767952 0.7662669617 -2.3316534989 N -3.0785793030 0.9998531233 -1.1352387247 H -0.8873993229 2.1552017614 -0.4136910727 H 0.2327705762 0.8041391585 -0.6346400504 H -0.0196576712 1.2738088149 1.7800263539 H -1.7668350696 1.1556914504 1.6452463541 H -0.8501586423 -0.9504184063 2.5667140506 H 0.2191774610 -1.1215872378 1.1849549187 H -1.7775393885 -2.5544561215 0.8807409585 H -2.8336571575 -1.1722741388 1.1076913391 H -2.6154711769 -1.6279867472 -1.3039793515 H -0.8557166886 -1.5693039471 -1.1893507089 H -3.8130520456 0.3013538230 -1.2631286477 H -1.7648716238 1.6765468522 -2.5116359128 C -4.7118198684 -1.6341094931 -3.9094343799 C -3.3466737001 -2.2513217203 -4.0924975284 C -3.3631688523 -3.7226793604 -3.6808297075 C -4.4560481827 -4.4948472804 -4.4176282970 C -5.8262814184 -3.8486018923 -4.2197133151 C -5.8104801832 -2.3760380439 -4.6303380025 N -4.8588643572 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-3.7764448018 -2.6038238777 H -4.4681787838 -5.5317306988 -4.0758573599 H -4.2270905295 -4.5142841550 -5.4856178999 H -6.5910990934 -4.3992600400 -4.7705037888 H -6.1060503597 -3.9354276377 -3.1497903605 H -6.7870168963 -1.9043674648 -4.4167066867 H -5.6519492961 -2.3007724689 -5.6961598514 H -5.9986777912 -1.1448275122 -2.3995621930 H -3.9636408982 0.2164824254 -3.6850285205 40 Iteration 21 Energy -122.04425000 C -1.8322386725 0.3489295184 -1.0289109215 C -0.7735802585 1.1172328016 -0.2754701553 C -0.8411488887 0.8069984915 1.2201017407 C -0.7732828374 -0.6956663516 1.4812962788 C -1.8670641300 -1.4373825029 0.7175085791 C -1.8027842449 -1.1406399503 -0.7810832891 N -2.2148828080 0.7794108990 -2.3537248047 N -3.1039714976 1.0187533378 -1.1543794800 H -0.9125373954 2.1858447732 -0.4531260106 H 0.2104104249 0.8358145178 -0.6672739874 H -0.0345696796 1.3243763430 1.7448310831 H -1.7819049728 1.2019039872 1.6167115826 H -0.8574772242 -0.8949921656 2.5525415479 H 0.2066867179 -1.0753686397 1.1680467544 H -1.7891894090 -2.5142927053 0.8840359351 H -2.8462708916 -1.1312035384 1.1012910456 H -2.6329422011 -1.6091629660 -1.3077427794 H -0.8731165798 -1.5443705852 -1.1971713604 H -3.8367788233 0.3169286223 -1.2733353284 H -1.7990646717 1.6895730304 -2.5418852221 C -4.7469972908 -1.6322539270 -3.8992708299 C -3.3752909247 -2.2290803836 -4.1007279737 C -3.3641551604 -3.6999817640 -3.6874662822 C -4.4555103356 -4.4894307633 -4.4079010931 C -5.8324915617 -3.8635387985 -4.1917534370 C -5.8446707529 -2.3912530234 -4.6037357247 N -4.9136674671 -0.2100927935 -3.7921650732 N -5.0113091851 -1.0983657535 -2.5749661671 H -2.6411348305 -1.6483983175 -3.5442227728 H -3.1196892184 -2.1434350341 -5.1627912245 H -2.3827526256 -4.1366837288 -3.8876833265 H -3.5233906697 -3.7646462109 -2.6057951610 H -4.4574891825 -5.5284866964 -4.0692307651 H -4.2350106302 -4.5105291246 -5.4816605164 H -6.5942405163 -4.4133457362 -4.7493498284 H -6.1013101749 -3.9446551833 -3.1324669122 H -6.8075415362 -1.9199980925 -4.3949183308 H -5.6795570951 -2.3081025251 -5.6831828595 H -6.0099572668 -1.1525073707 -2.3850344702 H -3.9947496673 0.2231871896 -3.6866160575 40 Iteration 22 Energy -122.04425166 C -1.8559695429 0.3751287965 -1.0460412612 C -0.7970645371 1.1514759202 -0.3012513305 C -0.8556423613 0.8472620363 1.1959685048 C -0.7794297393 -0.6540056941 1.4629240287 C -1.8732389683 -1.4039695623 0.7071380996 C -1.8169769004 -1.1133292237 -0.7930357389 N -2.2491628241 0.7994679687 -2.3698468217 N -3.1320353486 1.0375909258 -1.1661837013 H -0.9413475017 2.2187148616 -0.4829067557 H 0.1861660451 0.8724674666 -0.6967344343 H -0.0487762278 1.3706257035 1.7143045158 H -1.7961987990 1.2393934694 1.5957827081 H -0.8578113069 -0.8494314946 2.5353454930 H 0.2009194986 -1.0303154775 1.1467590425 H -1.7899713919 -2.4797691944 0.8782077511 H -2.8520485716 -1.1002379075 1.0939297217 H -2.6467013469 -1.5886388030 -1.3142806842 H -0.8866897364 -1.5133755070 -1.2112758244 H -3.8615296863 0.3311977193 -1.2782760096 H -1.8390581911 1.7111067829 -2.5632927557 C -4.7775453909 -1.6313936400 -3.8890316214 C -3.4012945142 -2.2127304542 -4.1050644749 C -3.3682770074 -3.6829058554 -3.6903355584 C -4.4585788375 -4.4859836509 -4.3971193361 C -5.8401854430 -3.8758207321 -4.1660671198 C -5.8743854834 -2.4042772172 -4.5797594297 N -4.9589369173 -0.2110164565 -3.7829077089 N -5.0333104517 -1.0987510737 -2.5625989890 H -2.6676760246 -1.6227930071 -3.5575422052 H -3.1588107652 -2.1255615892 -5.1700983125 H -2.3841660980 -4.1082487681 -3.9014338033 H -3.5141490443 -3.7483184858 -2.6068062140 H -4.4446068471 -5.5245068995 -4.0570569573 H -4.2503090710 -4.5061235080 -5.4733408012 H -6.6016792522 -4.4351923274 -4.7144428693 H -6.0963239944 -3.9586114817 -3.1037604585 H -6.8402789168 -1.9443463440 -4.3598012154 H -5.7234298140 -2.3206180904 -5.6612293491 H -6.0293486757 -1.1632520086 -2.3623760082 H -4.0435752576 0.2321102839 -3.6876788481 40 Iteration 23 Energy -122.04424995 C -1.8724559942 0.3937714617 -1.0570119856 C -0.8133710626 1.1752509425 -0.3178747307 C -0.8648508430 0.8735336380 1.1801352778 C -0.7820826439 -0.6270083137 1.4493564022 C -1.8758519429 -1.3822867702 0.6987497495 C -1.8260727445 -1.0941178410 -0.8021628280 N -2.2736678553 0.8150703372 -2.3794472698 N -3.1517734103 1.0508249043 -1.1721234447 H -0.9617437941 2.2416735396 -0.5010191753 H 0.1692232383 0.8986422513 -0.7166346132 H -0.0577647006 1.4007684927 1.6941997824 H -1.8051920439 1.2628927160 1.5831329446 H -0.8560180474 -0.8209061029 2.5223770962 H 0.1985459465 -1.0002529581 1.1304345710 H -1.7883211188 -2.4574566304 0.8716196363 H -2.8543247265 -1.0810947966 1.0883831668 H -2.6555658349 -1.5738878106 -1.3196500111 H -0.8954507535 -1.4906697511 -1.2229647736 H -3.8788092201 0.3412299942 -1.2798701562 H -1.8679486690 1.7280449256 -2.5757715142 C -4.7971201340 -1.6298952433 -3.8819310323 C -3.4184981261 -2.2022396426 -4.1069830923 C -3.3723509758 -3.6716386508 -3.6907410017 C -4.4621610689 -4.4831291069 -4.3885971987 C -5.8462144286 -3.8820445035 -4.1485178819 C -5.8935508068 -2.4112846410 -4.5638171930 N -4.9869858202 -0.2105835207 -3.7769770723 N -5.0474079365 -1.0974149058 -2.5544573030 H -2.6849506363 -1.6065530735 -3.5655601361 H -3.1844251082 -2.1148097305 -5.1738799911 H -2.3868476490 -4.0903903760 -3.9084589848 H -3.5098417998 -3.7368642444 -2.6060961975 H -4.4386415613 -5.5210528248 -4.0472176418 H -4.2614840847 -4.5033951702 -5.4662620899 H -6.6076757049 -4.4473328228 -4.6908467239 H -6.0943616955 -3.9651866301 -3.0843459034 H -6.8610217757 -1.9579461786 -4.3370913955 H -5.7514635199 -2.3278659560 -5.6464977096 H -6.0417521834 -1.1678539636 -2.3478721761 H -4.0736964324 0.2381294768 -3.6881369652 40 Iteration 24 Energy -122.04424825 C -1.8818479367 0.4055352972 -1.0631520594 C -0.8222951086 1.1892586700 -0.3270995406 C -0.8691616208 0.8879057171 1.1711442965 C -0.7827525420 -0.6124202917 1.4405647922 C -1.8768575207 -1.3700421824 0.6927864807 C -1.8313094384 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-1.5971249711 -3.5696701649 H -3.1988821655 -2.1089833880 -5.1753139878 H -2.3897779052 -4.0804149431 -3.9105183087 H -3.5089134570 -3.7290186458 -2.6043221798 H -4.4375989269 -5.5178031821 -4.0395339222 H -4.2689924092 -4.5015578230 -5.4606229995 H -6.6123764817 -4.4517388535 -4.6765386214 H -6.0945972457 -3.9659284941 -3.0725640590 H -6.8723924592 -1.9628588248 -4.3246895808 H -5.7668068732 -2.3305669592 -5.6380135574 H -6.0487506050 -1.1678065776 -2.3401253908 H -4.0893249592 0.2425726064 -3.6880335510 40 Iteration 25 Energy -122.04424840 C -1.8822274246 0.4071658956 -1.0636216041 C -0.8221155881 1.1902202247 -0.3276674050 C -0.8685218309 0.8882794866 1.1704736668 C -0.7825756585 -0.6121925352 1.4392904807 C -1.8771994671 -1.3691163954 0.6915800577 C -1.8320630685 -1.0806914950 -0.8094456399 N -2.2887180226 0.8284454476 -2.3844655354 N -3.1631563726 1.0618682304 -1.1740335451 H -0.9724216451 2.2564490430 -0.5103429618 H 0.1596482156 0.9148957612 -0.7293361913 H -0.0606141989 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-4.5009212908 -5.4590477707 H -6.6138065184 -4.4498387932 -4.6746935426 H -6.0955900826 -3.9634494256 -3.0710232007 H -6.8728465697 -1.9606940131 -4.3240913434 H -5.7674500867 -2.3293933508 -5.6372791580 H -6.0489704857 -1.1652926742 -2.3398889526 H -4.0890040878 0.2439748401 -3.6881022817 40 Iteration 26 Energy -122.04424860 C -1.8824859271 0.4081906879 -1.0632446774 C -0.8219045992 1.1903696406 -0.3270474072 C -0.8678859252 0.8871398883 1.1708485865 C -0.7822366511 -0.6135843343 1.4384148621 C -1.8772223558 -1.3696641101 0.6904245194 C -1.8326018336 -1.0798812380 -0.8103214037 N -2.2892977358 0.8305063489 -2.3836368153 N -3.1633257614 1.0633007813 -1.1725711021 H -0.9720308883 2.2567905709 -0.5087335129 H 0.1596585229 0.9151713184 -0.7292973732 H -0.0596460167 1.4148855375 1.6825667682 H -1.8072921337 1.2748979062 1.5775155104 H -0.8527772530 -0.8085108931 2.5114703604 H 0.1979383686 -0.9852577909 1.1162838540 H -1.7878167517 -2.4448944059 0.8619229669 H -2.8549102994 -1.0700770205 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-1.1639769017 -2.3404968954 H -4.0874085961 0.2441677496 -3.6884064378 40 Iteration 27 Energy -122.04424825 C -1.8832097500 0.4093686243 -1.0630083359 C -0.8218551402 1.1904368017 -0.3267152127 C -0.8669635438 0.8858217548 1.1709285021 C -0.7818804929 -0.6151872796 1.4370716579 C -1.8776958498 -1.3700628758 0.6891092948 C -1.8338135137 -1.0789439811 -0.8113861156 N -2.2904935958 0.8329414914 -2.3828165664 N -3.1638909183 1.0650249923 -1.1710378691 H -0.9716677254 2.2570891835 -0.5072945537 H 0.1593307878 0.9152050305 -0.7298555995 H -0.0580832433 1.4126446134 1.6825866604 H -1.8058741402 1.2736972204 1.5786122177 H -0.8517521801 -0.8110453865 2.5100000410 H 0.1978870346 -0.9870699717 1.1139282259 H -1.7886792945 -2.4454945760 0.8595440384 H -2.8550098310 -1.0703842810 1.0827665683 H -2.6646045589 -1.5587592121 -1.3265877012 H -0.9041733977 -1.4732636187 -1.2364544999 H -3.8902344256 0.3545524787 -1.2774831533 H -1.8869243984 1.7469340184 -2.5788098360 C -4.8065580729 -1.6250020279 -3.8776590085 C -3.4275652775 -2.1952469252 -4.1058178703 C -3.3771293792 -3.6635074336 -3.6860854153 C -4.4677821958 -4.4789215964 -4.3781069501 C -5.8520954066 -3.8795094108 -4.1352402165 C -5.9033813993 -2.4100782104 -4.5545627125 N -4.9989992801 -0.2058352724 -3.7749495103 N -5.0545805376 -1.0902003261 -2.5507807519 H -2.6931555559 -1.5968424263 -3.5686024893 H -3.1974541025 -2.1100313986 -5.1737542415 H -2.3915944022 -4.0810062879 -3.9060435927 H -3.5108454981 -3.7262825880 -2.6008246616 H -4.4414150785 -5.5157551311 -4.0336526379 H -4.2705603528 -4.5020890388 -5.4563344016 H -6.6144488783 -4.4477271352 -4.6732148252 H -6.0963979108 -3.9598748778 -3.0699521669 H -6.8710110251 -1.9578700568 -4.3262143223 H -5.7646573879 -2.3292248585 -5.6378646197 H -6.0481766460 -1.1625116846 -2.3413254662 H -4.0864901586 0.2450741717 -3.6888726732 40 Iteration 28 Energy -122.04424719 C -1.8840506047 0.4104780839 -1.0624870118 C -0.8213614643 1.1896648813 -0.3260827620 C -0.8649815428 0.8829466775 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-3.9043479775 H -3.5109768832 -3.7246710617 -2.5996363611 H -4.4413231047 -5.5149862812 -4.0314249047 H -4.2700094530 -4.5023789629 -5.4548045381 H -6.6141120110 -4.4472607370 -4.6723436046 H -6.0964385450 -3.9583301078 -3.0692997664 H -6.8705890177 -1.9571289127 -4.3271914203 H -5.7637254147 -2.3293926374 -5.6381832087 H -6.0483700985 -1.1614843902 -2.3420851067 H -4.0863610269 0.2459948593 -3.6892646285 40 Iteration 30 Energy -122.04424690 C -1.8845526010 0.4105053027 -1.0628682229 C -0.8216314692 1.1895615911 -0.3266738932 C -0.8649321296 0.8829323336 1.1706078857 C -0.7813236308 -0.6185409183 1.4345975730 C -1.8791749994 -1.3709837478 0.6871838944 C -1.8365865338 -1.0781735011 -0.8129966977 N -2.2924291567 0.8360406731 -2.3818337968 N -3.1647119143 1.0675109581 -1.1691990386 H -0.9706423229 2.2566112342 -0.5055842243 H 0.1587580427 0.9139441256 -0.7314818340 H -0.0546176417 1.4080406494 1.6817659575 H -1.8027279354 1.2714089806 1.5802863906 H -0.8497772070 -0.8158142608 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-3.9560338106 -3.0685039852 H -6.8700095518 -1.9561417823 -4.3288540969 H -5.7621917786 -2.3295497446 -5.6387632976 H -6.0489044687 -1.1599701570 -2.3432850592 H -4.0865487155 0.2476495336 -3.6897644730 40 Iteration 31 Energy -122.04424549 C -1.8853703529 0.4108367874 -1.0627444064 C -0.8212116585 1.1883069389 -0.3266757212 C -0.8631043875 0.8802147987 1.1703448727 C -0.7807355598 -0.6216024593 1.4327679655 C -1.8802787797 -1.3720863727 0.6858892324 C -1.8387538981 -1.0781020664 -0.8140795137 N -2.2935132832 0.8378027989 -2.3811779174 N -3.1649952938 1.0691104977 -1.1680318310 H -0.9695757125 2.2556551845 -0.5043445485 H 0.1585568065 0.9123714910 -0.7327759534 H -0.0516377259 1.4039877324 1.6810470954 H -1.8000025680 1.2692389021 1.5815603576 H -0.8480942458 -0.8198806894 2.5054138310 H 0.1972651662 -0.9950227700 1.1060444398 H -1.7938065283 -2.4480948914 0.8539795919 H -2.8559001630 -1.0705177917 1.0823048690 H -2.6715939921 -1.5549789004 -1.3286151933 H -0.9108090765 -1.4736773490 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Energy -122.04424621 C -1.8850759033 0.4107332340 -1.0628807120 C -0.8215603479 1.1890544754 -0.3267869359 C -0.8640831430 0.8816961661 1.1703673041 C -0.7809956799 -0.6199439362 1.4335762324 C -1.8796815895 -1.3714710621 0.6864742656 C -1.8377206676 -1.0780718580 -0.8136045838 N -2.2931391605 0.8369540500 -2.3815817210 N -3.1649972009 1.0683242164 -1.1686916791 H -0.9703145419 2.2562452127 -0.5050728351 H 0.1585222966 0.9133382592 -0.7322749646 H -0.0532050168 1.4061915584 1.6812612960 H -1.8014392187 1.2703886229 1.5808516597 H -0.8488624235 -0.8177160364 2.5062838396 H 0.1974152347 -0.9929479749 1.1076103267 H -1.7925326743 -2.4473506942 0.8550398657 H -2.8556911747 -1.0704295933 1.0823325003 H -2.6700962757 -1.5556398757 -1.3282703155 H -0.9093886725 -1.4732897994 -1.2406959676 H -3.8923502989 0.3589591396 -1.2755194653 H -1.8886054691 1.7507307237 -2.5765902448 C -4.8060931792 -1.6217179896 -3.8787181393 C -3.4266893934 -2.1918081625 -4.1047934354 C -3.3761259858 -3.6591441638 -3.6817581076 C -4.4658914484 -4.4764480610 -4.3729691801 C -5.8506376917 -3.8767606341 -4.1331742058 C -5.9017173447 -2.4082429891 -4.5558838616 N -4.9993378228 -0.2026151173 -3.7770790816 N -5.0559196530 -1.0862311030 -2.5524038602 H -2.6928316490 -1.5919990725 -3.5684210889 H -3.1959251550 -2.1089179633 -5.1727670130 H -2.3902430803 -4.0768082449 -3.8998665523 H -3.5108432699 -3.7195713052 -2.5964893560 H -4.4396753834 -5.5124150119 -4.0258859353 H -4.2674512098 -4.5022989835 -5.4509116033 H -6.6122015607 -4.4464339768 -4.6707257164 H -6.0962025581 -3.9547251503 -3.0679979996 H -6.8698137943 -1.9557834843 -4.3300770005 H -5.7611553069 -2.3298100859 -5.6391279609 H -6.0497352090 -1.1590103239 -2.3441565880 H -4.0871454590 0.2487864663 -3.6900671586 40 Iteration 33 Energy -122.04424593 C -1.8849505407 0.4101253128 -1.0627588215 C -0.8211241839 1.1880533736 -0.3267053151 C -0.8634383686 0.8805238594 1.1704177949 C -0.7808028421 -0.6211735812 1.4334404559 C -1.8799394891 -1.3721949120 0.6865027200 C -1.8381529125 -1.0787089225 -0.8135593452 N -2.2928180259 0.8365448159 -2.3814771862 N -3.1646184350 1.0682160249 -1.1686433946 H -0.9696457398 2.2553043198 -0.5048199028 H 0.1588263699 0.9121649372 -0.7324019299 H -0.0522753366 1.4046896370 1.6811950613 H -1.8005752227 1.2694819252 1.5811494842 H -0.8484992618 -0.8190489946 2.5061390054 H 0.1973973587 -0.9944833782 1.1071949905 H -1.7932330258 -2.4481239907 0.8549792386 H -2.8557435105 -1.0707537362 1.0825644213 H -2.6708189058 -1.5559231042 -1.3280683845 H -0.9100716844 -1.4742833947 -1.2408650113 H -3.8922530770 0.3591420354 -1.2754857986 H -1.8879002792 1.7501585656 -2.5764625753 C -4.8059048614 -1.6210190517 -3.8789183869 C -3.4263823876 -2.1910131724 -4.1045056949 C -3.3757779672 -3.6582286202 -3.6810777014 C -4.4652566876 -4.4758136319 -4.3724099053 C -5.8501452969 -3.8761842926 -4.1332673450 C -5.9011968665 -2.4077697158 -4.5563478566 N -4.9992761069 -0.2019222794 -3.7774531014 N -5.0561681169 -1.0855012820 -2.5526989845 H -2.6927230891 -1.5909709875 -3.5681368386 H -3.1953699180 -2.1083884511 -5.1724440709 H -2.3897916691 -4.0758383479 -3.8988291827 H -3.5107636353 -3.7184174058 -2.5958301320 H -4.4390637277 -5.5116819523 -4.0250360751 H -4.2664340800 -4.5019427768 -5.4502744932 H -6.6114424342 -4.4460497353 -4.6709920690 H -6.0961062602 -3.9539331848 -3.0681695366 H -6.8694334448 -1.9553348242 -4.3310920196 H -5.7601527987 -2.3296105692 -5.6395500103 H -6.0500590274 -1.1582695967 -2.3447959792 H -4.0871076409 0.2494687117 -3.6901979122 40 Iteration 34 Energy -122.04424611 C -1.8845708454 0.4095929335 -1.0625917177 C -0.8208475780 1.1875860011 -0.3264673248 C -0.8633393928 0.8801644934 1.1706713757 C -0.7806872607 -0.6215090298 1.4338153000 C -1.8797190742 -1.3726153959 0.6868116748 C -1.8378268720 -1.0792203895 -0.8132683597 N -2.2922085414 0.8359102430 -2.3814233541 N -3.1641992007 1.0677075189 -1.1687529102 H -0.9693909014 2.2548184581 -0.5046713638 H 0.1591607297 0.9117095091 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