pyridine4Pd.log 0 0 15 timestep 1 15 0 0 0.000100 C 0.0000000 0.0000000 0.0000000 C 0.0000000 0.0000000 1.4040460 C 1.2332930 0.0000000 2.0834160 C 2.4237460 0.0001310 1.3332700 C 2.3465010 0.0002460 -0.0691580 N 1.1517460 0.0000930 -0.7252240 H 1.2649330 -0.0000880 3.1694890 H -0.9286590 0.0000140 -0.5616940 H -0.9418660 0.0000570 1.9435060 H 3.3961060 0.0000940 1.8153320 H 3.2398020 0.0005100 -0.6873780 1.2185210 -0.0014900 -3.0020140 1.2449640 -0.0042620 -5.6683470 3.7366580 0.0050120 -4.2795850 5.9712080 0.0230660 -2.8446700 timestep 21 15 0 0 0.000100 C 0.0084080 -0.0000700 -0.0162070 C 0.0065010 -0.0000780 1.3879150 C 1.2378690 0.0000480 2.0706310 C 2.4294460 0.0002440 1.3217620 C 2.3543360 0.0002580 -0.0806810 N 1.1609560 0.0000040 -0.7377380 H 1.2672650 0.0000400 3.1568260 H -0.9176920 -0.0000800 -0.5820170 H -0.9367910 -0.0000980 1.9247720 H 3.4010260 0.0003880 1.8056540 H 3.2455100 0.0005650 -0.7001820 1.2252870 -0.0013330 -2.9704000 1.2603870 -0.0038630 -5.6060420 3.6892160 0.0048280 -4.2438530 5.9252290 0.0225310 -2.8194510 timestep 41 15 0 0 0.000100 C 0.0203050 -0.0001620 -0.0391300 C 0.0157030 -0.0001850 1.3650970 C 1.2443350 0.0001130 2.0525320 C 2.4374970 0.0003990 1.3054670 C 2.3654010 0.0002730 -0.0969910 N 1.1739660 -0.0001180 -0.7554410 H 1.2705600 0.0002140 3.1388910 H -0.9021470 -0.0002010 -0.6107380 H -0.9295910 -0.0003130 1.8982670 H 3.4079700 0.0007950 1.7919430 H 3.2535650 0.0006410 -0.7182950 1.2349960 -0.0011190 -2.9257200 1.2821910 -0.0033150 -5.5178880 3.6220590 0.0045760 -4.1931920 5.8601420 0.0217870 -2.7838140 timestep 61 15 0 0 0.000100 C 0.0322100 -0.0002480 -0.0620560 C 0.0249150 -0.0002890 1.3422700 C 1.2507960 0.0001750 2.0344100 C 2.4455380 0.0005480 1.2891500 C 2.3764510 0.0002870 -0.1133180 N 1.1869600 -0.0002360 -0.7731520 H 1.2738500 0.0003820 3.1209250 H -0.8865580 -0.0003100 -0.6394370 H -0.9223660 -0.0005220 1.8717480 H 3.4148970 0.0011920 1.7782040 H 3.2615980 0.0007120 -0.7364150 1.2448770 -0.0009120 -2.8810770 1.3039850 -0.0027850 -5.4296820 3.5548200 0.0043330 -4.1423700 5.7949800 0.0210560 -2.7482110 timestep 81 15 0 0 0.000100 C 0.0456730 -0.0001050 -0.0739960 C 0.0372710 0.0000190 1.3288320 C 1.2635920 0.0002520 2.0199260 C 2.4603270 0.0003850 1.2774100 C 2.3964320 0.0001650 -0.1235870 N 1.2041390 -0.0001960 -0.7881690 H 1.2856330 0.0003840 3.1060050 H -0.8770210 -0.0001230 -0.6458200 H -0.9101500 -0.0000210 1.8585500 H 3.4284940 0.0007150 1.7683810 H 3.2892110 0.0003700 -0.7406860 1.1957640 -0.0010400 -2.8986270 1.3257870 -0.0031940 -5.4324460 3.5082230 0.0042170 -4.0927110 5.7035750 0.0215560 -2.6520730 timestep 101 15 0 0 0.000100 C 0.0715100 0.0000420 -0.0939750 C 0.0611580 0.0003810 1.3082930 C 1.2875400 0.0005140 1.9993090 C 2.4836360 0.0002480 1.2570510 C 2.4217770 -0.0001850 -0.1436180 N 1.2314390 -0.0003720 -0.8122970 H 1.3103830 0.0008740 3.0853510 H -0.8531720 0.0002060 -0.6630510 H -0.8860090 0.0007270 1.8385870 H 3.4516180 0.0004130 1.7482110 H 3.3177100 -0.0003480 -0.7613040 1.1216110 -0.0026810 -2.9198760 1.3357160 -0.0027550 -5.4581680 3.4465600 0.0043500 -4.0064890 5.5554730 0.0219700 -2.4670360 timestep 121 15 0 0 0.000100 C 0.0867560 0.0001110 -0.1066090 C 0.0759660 0.0005320 1.2947900 C 1.3029650 0.0004360 1.9857130 C 2.4977860 0.0000700 1.2423120 C 2.4353250 -0.0003680 -0.1588490 N 1.2466090 -0.0004760 -0.8266920 H 1.3267320 0.0007330 3.0717610 H -0.8378730 0.0003490 -0.6759300 H -0.8714330 0.0009300 1.8245260 H 3.4666010 0.0001540 1.7318140 H 3.3336010 -0.0004590 -0.7760420 1.0856970 -0.0004120 -2.9219110 1.3259200 -0.0043820 -5.4737030 3.4169930 0.0037100 -3.9597230 5.4653060 0.0224570 -2.3404700 timestep 141 15 0 0 0.000100 C 0.1214990 -0.0002340 -0.1377980 C 0.1153530 0.0005840 1.2622040 C 1.3457960 0.0015270 1.9502160 C 2.5355950 0.0014980 1.2013400 C 2.4672000 -0.0003510 -0.2011450 N 1.2805630 -0.0016630 -0.8623660 H 1.3741990 0.0025750 3.0362660 H -0.8035750 0.0000220 -0.7065500 H -0.8307300 0.0010850 1.7939420 H 3.5078590 0.0026210 1.6840510 H 3.3697100 -0.0001540 -0.8231050 1.0138520 -0.0107150 -2.9241480 1.3098120 0.0036280 -5.5020060 3.3510710 0.0047740 -3.8581240 5.1987470 0.0181850 -2.0017880 timestep 161 15 0 0 0.000100 C 0.1044890 -0.0000790 -0.1223930 C 0.0965780 0.0005370 1.2782910 C 1.3255910 0.0009680 1.9672900 C 2.5175700 0.0007890 1.2206520 C 2.4515670 -0.0003600 -0.1811710 N 1.2636870 -0.0011070 -0.8451880 H 1.3521220 0.0016440 3.0533330 H -0.8205670 0.0001810 -0.6911000 H -0.8499600 0.0009880 1.8093870 H 3.4883360 0.0014160 1.7063230 H 3.3518100 -0.0002800 -0.8011300 1.0471480 -0.0057620 -2.9235730 1.3157740 -0.0003050 -5.4887350 3.3821670 0.0043090 -3.9077260 5.3306430 0.0204450 -2.1632710 timestep 181 15 0 0 0.000100 C 0.1041030 -0.0000380 -0.1214470 C 0.0987130 0.0005630 1.2791490 C 1.3289230 0.0003250 1.9662570 C 2.5189700 0.0000530 1.2171010 C 2.4498060 -0.0003760 -0.1851380 N 1.2618700 -0.0008030 -0.8459370 H 1.3572670 0.0004900 3.0522960 H -0.8211910 0.0000440 -0.6896100 H -0.8470100 0.0009130 1.8116720 H 3.4909710 0.0003110 1.7003320 H 3.3513270 0.0001820 -0.8054380 1.0529730 0.0028270 -2.9244170 1.3056910 -0.0060970 -5.4940430 3.3942810 0.0027500 -3.9230300 5.3102570 0.0222390 -2.1267580 timestep 201 15 0 0 0.000100 C 0.1033850 -0.0004490 -0.1206990 C 0.1060180 0.0008880 1.2797030 C 1.3398130 0.0026370 1.9612090 C 2.5246870 0.0021970 1.2049710 C 2.4461430 -0.0001910 -0.1981590 N 1.2568510 -0.0015030 -0.8500200 H 1.3732770 0.0042400 3.0471970 H -0.8228220 -0.0010480 -0.6869310 H -0.8371700 0.0016210 1.8166460 H 3.5000360 0.0031920 1.6814980 H 3.3497260 -0.0009060 -0.8205700 1.0899360 -0.0208320 -2.9234650 1.2790110 0.0106920 -5.4911910 3.4277210 0.0063960 -3.9763360 5.2203400 0.0164490 -2.0128650 timestep 221 15 0 0 0.000100 C 0.0974020 0.0004050 -0.1140490 C 0.1033290 0.0001350 1.2866670 C 1.3381880 -0.0030410 1.9656760 C 2.5222630 -0.0032170 1.2076660 C 2.4405540 -0.0001980 -0.1947680 N 1.2490980 0.0008770 -0.8455120 H 1.3732470 -0.0050940 3.0515630 H -0.8303060 0.0002780 -0.6778100 H -0.8386260 -0.0000620 1.8258490 H 3.4981880 -0.0046170 1.6829060 H 3.3422840 0.0022500 -0.8194320 1.1259360 0.0433470 -2.9298360 1.2760170 -0.0332670 -5.4807880 3.4579410 -0.0040290 -4.0331060 5.2014360 0.0296160 -2.0140380 timestep 241 15 0 0 0.000100 C 0.0979880 -0.0007140 -0.1121440 C 0.1043680 0.0011440 1.2887540 C 1.3392640 0.0026760 1.9670590 C 2.5233670 0.0014330 1.2087440 C 2.4411490 -0.0006930 -0.1931680 N 1.2490710 -0.0011940 -0.8445360 H 1.3747190 0.0045040 3.0529120 H -0.8305010 -0.0016550 -0.6746930 H -0.8373100 0.0019420 1.8284630 H 3.4992480 0.0021250 1.6840050 H 3.3428120 -0.0019490 -0.8187780 1.1369060 -0.0166900 -2.9357810 1.2778370 0.0080810 -5.4809830 3.4700830 0.0061740 -4.0583640 5.1679530 0.0182000 -2.0005020 timestep 261 15 0 0 0.000100 C 0.1013540 -0.0004000 -0.1137490 C 0.1057320 0.0007510 1.2873350 C 1.3396350 0.0012150 1.9669720 C 2.5249550 0.0004390 1.2101600 C 2.4447730 -0.0005150 -0.1914040 N 1.2531350 -0.0006480 -0.8452500 H 1.3740000 0.0020660 3.0528520 H -0.8270720 -0.0010450 -0.6765310 H -0.8366140 0.0012050 1.8258840 H 3.5000060 0.0005410 1.6870960 H 3.3468310 -0.0009680 -0.8171500 1.1361230 -0.0010510 -2.9377200 1.2821160 -0.0024840 -5.4797820 3.4659030 0.0034150 -4.0598750 5.1460740 0.0208630 -1.9978490 timestep 281 15 0 0 0.000100 C 0.1055300 -0.0004180 -0.1146590 C 0.1038680 0.0004960 1.2868030 C 1.3347840 0.0011110 1.9708890 C 2.5238190 0.0006600 1.2189490 C 2.4497150 -0.0004100 -0.1819350 N 1.2597820 -0.0007740 -0.8424640 H 1.3654210 0.0019790 3.0568370 H -0.8220260 -0.0007920 -0.6791680 H -0.8406780 0.0007780 1.8214880 H 3.4963980 0.0009930 1.7008490 H 3.3530060 -0.0008390 -0.8066050 1.1408320 -0.0005840 -2.9392800 1.2864940 -0.0022650 -5.4764800 3.4598980 0.0029920 -4.0706810 5.1401080 0.0204570 -2.0335530 timestep 301 15 0 0 0.000100 C 0.1093370 -0.0004360 -0.1167830 C 0.1049690 0.0005530 1.2846260 C 1.3346150 0.0011770 1.9711190 C 2.5250760 0.0007090 1.2214330 C 2.4535930 -0.0003620 -0.1795870 N 1.2650790 -0.0008080 -0.8423980 H 1.3633040 0.0020200 3.0571160 H -0.8172230 -0.0008540 -0.6829800 H -0.8406930 0.0008450 1.8173190 H 3.4967530 0.0010940 1.7051610 H 3.3584520 -0.0007780 -0.8023480 1.1423510 -0.0013420 -2.9391760 1.2813810 -0.0016220 -5.4789550 3.4572250 0.0029270 -4.0733400 5.1227330 0.0202610 -2.0302170 timestep 321 15 0 0 0.000100 C 0.1148800 -0.0004390 -0.1196610 C 0.1044720 0.0005440 1.2816930 C 1.3312050 0.0012660 1.9735120 C 2.5248340 0.0008820 1.2288860 C 2.4592190 -0.0002540 -0.1725210 N 1.2738310 -0.0008390 -0.8401830 H 1.3553240 0.0020970 3.0596270 H -0.8092010 -0.0009130 -0.6899270 H -0.8435370 0.0008500 1.8101870 H 3.4944380 0.0013240 1.7167790 H 3.3666370 -0.0006310 -0.7915550 1.1471550 -0.0028550 -2.9367460 1.2695720 -0.0002960 -5.4801930 3.4531880 0.0027100 -4.0828300 5.1149350 0.0199380 -2.0460800 timestep 341 15 0 0 0.000100 C 0.1214320 -0.0003900 -0.1233500 C 0.1036930 0.0005120 1.2777970 C 1.3269230 0.0011310 1.9762070 C 2.5243320 0.0008060 1.2379120 C 2.4658780 -0.0001300 -0.1641270 N 1.2845120 -0.0007000 -0.8373060 H 1.3452030 0.0018140 3.0624470 H -0.7992750 -0.0009320 -0.6990370 H -0.8470890 0.0007760 1.8012770 H 3.4914450 0.0012270 1.7307610 H 3.3764130 -0.0003110 -0.7783550 1.1534250 -0.0019700 -2.9328330 1.2515080 -0.0005580 -5.4800960 3.4493760 0.0019070 -4.0972420 5.1091770 0.0202000 -2.0630650 timestep 361 15 0 0 0.000100 C 0.1254860 -0.0003520 -0.1258170 C 0.1028020 0.0004550 1.2751250 C 1.3236880 0.0009480 1.9780150 C 2.5236460 0.0006890 1.2441540 C 2.4701170 -0.0000430 -0.1583870 N 1.2915100 -0.0005560 -0.8351420 H 1.3378330 0.0015010 3.0643260 H -0.7927550 -0.0009070 -0.7053920 H -0.8497530 0.0006640 1.7953750 H 3.4890470 0.0010610 1.7403610 H 3.3826020 -0.0000270 -0.7693810 1.1576210 -0.0004300 -2.9298260 1.2373060 -0.0013140 -5.4783770 3.4472460 0.0010800 -4.1091740 5.1105570 0.0206140 -2.0748720 timestep 381 15 0 0 0.000100 C 0.1274990 -0.0003550 -0.1271520 C 0.1021510 0.0004160 1.2736610 C 1.3217930 0.0008760 1.9789290 C 2.5231650 0.0006330 1.2475730 C 2.4723730 -0.0000180 -0.1552260 N 1.2951920 -0.0004910 -0.8339270 H 1.3336140 0.0014020 3.0652720 H -0.7893710 -0.0008990 -0.7088630 H -0.8512710 0.0005870 1.7923310 H 3.4875940 0.0009960 1.7456600 H 3.3857640 0.0000870 -0.7646500 1.1598340 0.0002490 -2.9283690 1.2288000 -0.0015180 -5.4758940 3.4463610 0.0005170 -4.1177520 5.1134530 0.0209020 -2.0806050 timestep 401 15 0 0 0.000100 C 0.1278440 -0.0003760 -0.1274640 C 0.1019640 0.0004020 1.2733300 C 1.3213740 0.0009170 1.9790030 C 2.5230800 0.0006760 1.2482130 C 2.4729100 -0.0000320 -0.1545830 N 1.2959010 -0.0005040 -0.8337710 H 1.3327120 0.0014950 3.0653500 H -0.7888010 -0.0009060 -0.7095300 H -0.8515630 0.0005640 1.7918150 H 3.4872650 0.0010600 1.7467590 H 3.3863690 0.0000350 -0.7639030 1.1598460 -0.0001570 -2.9284330 1.2270230 -0.0010760 -5.4742410 3.4460110 0.0003140 -4.1206310 5.1150180 0.0209710 -2.0809260 timestep 421 15 0 0 0.000100 C 0.1279020 -0.0003860 -0.1275500 C 0.1020350 0.0003890 1.2732630 C 1.3214560 0.0009640 1.9788490 C 2.5231950 0.0007280 1.2480570 C 2.4730560 -0.0000370 -0.1546640 N 1.2959290 -0.0005140 -0.8339640 H 1.3328510 0.0015780 3.0651930 H -0.7888460 -0.0009040 -0.7094700 H -0.8514510 0.0005430 1.7918260 H 3.4873450 0.0011310 1.7466610 H 3.3864490 -0.0000250 -0.7641700 1.1591930 -0.0006120 -2.9288170 1.2275170 -0.0006430 -5.4736790 3.4455020 0.0001740 -4.1206050 5.1148190 0.0209980 -2.0799410 timestep 441 15 0 0 0.000100 C 0.1279020 -0.0003860 -0.1275500 C 0.1020350 0.0003890 1.2732630 C 1.3214560 0.0009640 1.9788490 C 2.5231950 0.0007280 1.2480570 C 2.4730560 -0.0000370 -0.1546640 N 1.2959290 -0.0005140 -0.8339640 H 1.3328510 0.0015780 3.0651930 H -0.7888460 -0.0009040 -0.7094700 H -0.8514510 0.0005430 1.7918260 H 3.4873450 0.0011310 1.7466610 H 3.3864490 -0.0000250 -0.7641700 1.1591930 -0.0006120 -2.9288170 1.2275170 -0.0006430 -5.4736790 3.4455020 0.0001740 -4.1206050 5.1148190 0.0209980 -2.0799410 timestep 461 15 0 0 0.000100 C 0.1279020 -0.0003860 -0.1275500 C 0.1020350 0.0003890 1.2732630 C 1.3214560 0.0009640 1.9788490 C 2.5231950 0.0007280 1.2480570 C 2.4730560 -0.0000370 -0.1546640 N 1.2959290 -0.0005140 -0.8339640 H 1.3328510 0.0015780 3.0651930 H -0.7888460 -0.0009040 -0.7094700 H -0.8514510 0.0005430 1.7918260 H 3.4873450 0.0011310 1.7466610 H 3.3864490 -0.0000250 -0.7641700 1.1591930 -0.0006120 -2.9288170 1.2275170 -0.0006430 -5.4736790 3.4455020 0.0001740 -4.1206050 5.1148190 0.0209980 -2.0799410