Add xyz files to be used in future tests (#164)

tools/generate-unit-test-expect/IRC/C2/C2-TS.xyz

+19
+ comment:c
+C 0.0000000 0.0000000 0.0000000
+C 0.0000000 0.0000000 2.0625350
+C 1.3017530 0.0000000 2.5452001
+C 2.6813209 -0.7644320 0.6272120
+C 1.8079870 -1.6304520 0.0264020
+C 0.5007220 -1.2473420 -0.3320590
+H -1.0356150 0.2290130 -0.2448500
+H -0.5605940 0.9322970 2.0821640
+H 3.6352739 -1.1202199 1.0100330
+H 2.0638199 -2.6879771 -0.0260110
+H -0.1922970 -2.0195920 -0.6614220
+H 1.6907970 -0.9003410 3.0078149
+H -0.6087250 -0.8853770 2.2167821
+H 2.6055701 0.3077870 0.4933150
+H 0.6561500 0.8698120 -0.0047300
+C 2.1121471 1.2924870 2.7557659
+H 1.6545700 1.8790680 3.5248210
+H 3.1119871 1.0435470 3.0442929
+H 2.1329491 1.8528740 1.8444840

tools/generate-unit-test-expect/IRC/DA1/DA-00.xyz

+16
+ comment:c
+C 0.0164630 0.1532930 -0.2666970
+C 0.1002790 -0.1754370 1.9553300
+C 1.4185100 -0.1793910 2.3600841
+C 2.7366350 0.1451340 0.5685150
+C 2.2523870 -0.7925900 -0.3134540
+C 0.9070630 -0.7885540 -0.7265270
+H -1.0408120 0.0675430 -0.5071460
+H -0.5154530 0.7048090 2.1207769
+H 1.8401181 0.6977440 2.8440390
+H 3.7461829 0.0531840 0.9626700
+H 2.8510540 -1.6782850 -0.5206900
+H 0.5230010 -1.6713020 -1.2355040
+H 1.9129350 -1.1174750 2.5886469
+H -0.4423520 -1.1104110 1.8654710
+H 2.3358760 1.1533670 0.5795920
+H 0.3474730 1.1593310 -0.0309330

tools/generate-unit-test-expect/IRC/DA1/DA-01.xyz

+16
+ comment:c
+C -1.2121780 0.4126580 -0.8760970
+C -1.1286020 0.0879800 1.3052360
+C 0.2020170 0.0839430 1.7137820
+C 1.4972630 0.4045310 -0.0441690
+C 1.0197430 -0.5335510 -0.9443310
+C -0.3169400 -0.5294990 -1.3547670
+H -2.2675459 0.3280380 -1.1268270
+H -1.7438990 0.9625960 1.5009660
+H 0.6067720 0.9556200 2.2219369
+H 2.5110450 0.3139280 0.3404230
+H 1.6243989 -1.4138540 -1.1568739
+H -0.7034550 -1.4068170 -1.8711200
+H 0.6804430 -0.8564130 1.9674489
+H -1.6717000 -0.8495420 1.2453460
+H 1.1145180 1.4203390 -0.0613980
+H -0.8804920 1.4264790 -0.6744200

tools/generate-unit-test-expect/IRC/DA1/DA-02.xyz

+16
+ comment:c
+C -1.2127790 0.4115180 -0.8561710
+C -1.1297990 0.0906220 1.2846310
+C 0.2145050 0.0865370 1.6974159
+C 1.4866101 0.4034060 -0.0273620
+C 1.0154500 -0.5355920 -0.9459910
+C -0.3124320 -0.5315490 -1.3536990
+H -2.2658911 0.3279760 -1.1184120
+H -1.7438509 0.9591180 1.5114260
+H 0.6008550 0.9522630 2.2303090
+H 2.5050249 0.3140080 0.3463830
+H 1.6267600 -1.4097780 -1.1645809
+H -0.7010790 -1.4028070 -1.8785959
+H 0.6753960 -0.8560980 1.9760720
+H -1.6723490 -0.8493060 1.2554570
+H 1.1227230 1.4260490 -0.0735960
+H -0.8805110 1.4322790 -0.6890830

tools/generate-unit-test-expect/IRC/DA1/DA-03.xyz

+16
+ comment:c
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+C 0.2273820 0.0891900 1.6813190
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+C 1.0113000 -0.5378130 -0.9476350
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+H -1.7434090 0.9553220 1.5218620
+H 0.5945040 0.9485570 2.2386711
+H 2.4993019 0.3139980 0.3518640
+H 1.6296110 -1.4052750 -1.1730540
+H -0.6986310 -1.3983420 -1.8871090
+H 0.6699560 -0.8554960 1.9843240
+H -1.6724180 -0.8487810 1.2653400
+H 1.1316700 1.4310430 -0.0856970
+H -0.8810790 1.4372860 -0.7038500

tools/generate-unit-test-expect/IRC/DA1/DA-04.xyz

+16
+ comment:c
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+C -1.1332300 0.0960790 1.2434580
+C 0.2404440 0.0919220 1.6652770
+C 1.4657280 0.4015290 0.0065320
+C 1.0074281 -0.5400980 -0.9490990
+C -0.3040610 -0.5360870 -1.3517580
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+H 0.5879870 0.9445950 2.2463629
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+H 1.6329880 -1.4002420 -1.1822090
+H -0.6962210 -1.3933440 -1.8965210
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+H -1.6717790 -0.8478800 1.2743480
+H 1.1409090 1.4351079 -0.0971980
+H -0.8822130 1.4413350 -0.7182540

tools/generate-unit-test-expect/IRC/DA1/DA-05.xyz

+16
+ comment:c
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+H 1.6369120 -1.3945839 -1.1919600
+H -0.6939170 -1.3877280 -1.9067560
+H 0.6589840 -0.8531430 1.9972780
+H -1.6703570 -0.8465770 1.2820200
+H 1.1500150 1.4380960 -0.1077280
+H -0.8837740 1.4443070 -0.7318270

tools/generate-unit-test-expect/IRC/DA1/DA-06.xyz

+16
+ comment:c
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+C -1.1365100 0.1019050 1.2020659
+C 0.2664720 0.0976990 1.6327740
+C 1.4447780 0.3993730 0.0407550
+C 1.0007890 -0.5445350 -0.9510250
+C -0.2975240 -0.5405590 -1.3496540
+H -2.2593851 0.3261250 -1.0856460
+H -1.7385490 0.9429440 1.5478050
+H 0.5754140 0.9363230 2.2578089
+H 2.4812591 0.3121900 0.3696310
+H 1.6413940 -1.3882200 -1.2022150
+H -0.6917770 -1.3814130 -1.9177409
+H 0.6538830 -0.8513640 2.0010819
+H -1.6681290 -0.8448750 1.2879620
+H 1.1586810 1.4399600 -0.1169690
+H -0.8856280 1.4461600 -0.7441560

tools/generate-unit-test-expect/IRC/DA1/DA-07.xyz

+16
+ comment:c
+C -1.2173420 0.4059420 -0.7561550
+C -1.1376780 0.1049810 1.1812540
+C 0.2791750 0.1007600 1.6161540
+C 1.4341739 0.3979960 0.0579150
+C 0.9980540 -0.5465780 -0.9513470
+C -0.2951030 -0.5426220 -1.3484000
+H -2.2578869 0.3247400 -1.0757210
+H -1.7356220 0.9388690 1.5533710
+H 0.5697940 0.9322440 2.2608769
+H 2.4744010 0.3107560 0.3769940
+H 1.6464159 -1.3810800 -1.2128700
+H -0.6898410 -1.3743260 -1.9293880
+H 0.6492580 -0.8492090 2.0027101
+H -1.6651090 -0.8428010 1.2918570
+H 1.1667110 1.4407370 -0.1246500
+H -0.8877590 1.4469060 -0.7549250

tools/generate-unit-test-expect/IRC/DA1/DA-08.xyz

+16
+ comment:c
+C -1.2181340 0.4042690 -0.7360170
+C -1.1383981 0.1081670 1.1603889
+C 0.2915370 0.1039340 1.5992450
+C 1.4234860 0.3963520 0.0750290
+C 0.9956640 -0.5484530 -0.9511880
+C -0.2932420 -0.5445220 -1.3469400
+H -2.2565131 0.3228820 -1.0646729
+H -1.7320940 0.9350100 1.5569630
+H 0.5648640 0.9283690 2.2619190
+H 2.4670041 0.3088230 0.3853840
+H 1.6519340 -1.3731050 -1.2238100
+H -0.6881380 -1.3663960 -1.9415860
+H 0.6452320 -0.8467350 2.0020211
+H -1.6613359 -0.8404060 1.2935110
+H 1.1739700 1.4405010 -0.1305890
+H -0.8902110 1.4466220 -0.7639360

tools/generate-unit-test-expect/IRC/DA1/DA-09.xyz

+16
+ comment:c
+C -1.2188359 0.4023090 -0.7159270
+C -1.1386070 0.1114540 1.1395040
+C 0.3034870 0.1072080 1.5820450
+C 1.4127541 0.3944230 0.0920450
+C 0.9935660 -0.5501430 -0.9505380
+C -0.2918990 -0.5462410 -1.3452280
+H -2.2553170 0.3205080 -1.0524120
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+H 0.5607310 0.9248030 2.2608950
+H 2.4590681 0.3063640 0.3948870
+H 1.6579020 -1.3642340 -1.2349480
+H -0.6866820 -1.3575550 -1.9542350
+H 0.6418680 -0.8440270 1.9990010
+H -1.6568550 -0.8377560 1.2928751
+H 1.1803800 1.4393500 -0.1347090
+H -0.8930280 1.4454269 -0.7710970

tools/generate-unit-test-expect/IRC/DA1/DA-10.xyz

+16
+ comment:c
+C -1.2194660 0.4000520 -0.6959600
+C -1.1382620 0.1148300 1.1186340
+C 0.3149710 0.1105670 1.5645610
+C 1.4020420 0.3921990 0.1089100
+C 0.9916900 -0.5516380 -0.9493880
+C -0.2910240 -0.5477690 -1.3432200
+H -2.2543609 0.3175730 -1.0389010
+H -1.7235000 0.9283030 1.5578750
+H 0.5574300 0.9216170 2.2578549
+H 2.4506321 0.3033540 0.4055620
+H 1.6642700 -1.3544000 -1.2462270
+H -0.6854650 -1.3477250 -1.9672509
+H 0.6391640 -0.8411670 1.9937370
+H -1.6517071 -0.8349240 1.2900220
+H 1.1859590 1.4373990 -0.1370270
+H -0.8962460 1.4434540 -0.7763920

tools/generate-unit-test-expect/IRC/DA1/DA-11.xyz

+16
+ comment:c
+C -1.2200450 0.3974990 -0.6761950
+C -1.1373290 0.1182800 1.0978140
+C 0.3259370 0.1139940 1.5467989
+C 1.3914080 0.3896820 0.1255760
+C 0.9899710 -0.5529360 -0.9477300
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+H -2.2537060 0.3140290 -1.0241270
+H -1.7185700 0.9255640 1.5552230
+H 0.5549540 0.9188550 2.2528911
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+H 0.6370600 -0.8382270 1.9863690
+H -1.6459110 -0.8319750 1.2850970
+H 1.1907820 1.4347780 -0.1376160
+H -0.8998940 1.4408340 -0.7798590

tools/generate-unit-test-expect/IRC/DA1/DA-12.xyz

+16
+ comment:c
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+C -1.1357670 0.1217840 1.0770780
+C 0.3363340 0.1174700 1.5287670
+C 1.3809180 0.3868750 0.1419910
+C 0.9883430 -0.5540370 -0.9455460
+C -0.2904740 -0.5502360 -1.3381450
+H -2.2534180 0.3098090 -1.0080760
+H -1.7132860 0.9232720 1.5505960
+H 0.5532660 0.9165370 2.2461109
+H 2.4324601 0.2955250 0.4305680
+H 1.6780560 -1.3314210 -1.2691880
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+H 0.6354530 -0.8352650 1.9770510
+H -1.6394600 -0.8289740 1.2782770
+H 1.1949840 1.4316190 -0.1365920
+H -0.9040110 1.4376889 -0.7815900

tools/generate-unit-test-expect/IRC/DA1/DA-13.xyz

+16
+ comment:c
+C -1.2211570 0.3915230 -0.6376300
+C -1.1335180 0.1253230 1.0564650
+C 0.3460860 0.1209770 1.5104630
+C 1.3706610 0.3837810 0.1581000
+C 0.9867430 -0.5549380 -0.9427950
+C -0.2907240 -0.5511700 -1.3349670
+H -2.2535751 0.3048120 -0.9907120
+H -1.7076620 0.9214310 1.5440930
+H 0.5523060 0.9146710 2.2376120
+H 2.4228201 0.2905510 0.4450070
+H 1.6854290 -1.3179420 -1.2809770
+H -0.6829920 -1.3112000 -2.0081971
+H 0.6342020 -0.8323320 1.9659131
+H -1.6323020 -0.8259800 1.2697450
+H 1.1987650 1.4280380 -0.1340910
+H -0.9086730 1.4341340 -0.7817510

tools/generate-unit-test-expect/IRC/DA1/DA-14.xyz

+16
+ comment:c
+C -1.2217900 0.3880940 -0.6190630
+C -1.1304830 0.1288760 1.0360260
+C 0.3550790 0.1244980 1.4918730
+C 1.3607680 0.3803920 0.1738210
+C 0.9851050 -0.5556290 -0.9393980
+C -0.2913030 -0.5518900 -1.3312410
+H -2.2542961 0.2988480 -0.9719490
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+H 0.5519860 0.9132500 2.2274671
+H 2.4128790 0.2846410 0.4608990
+H 1.6931180 -1.3027540 -1.2931581
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+H 0.6331180 -0.8294830 1.9530380
+H -1.6243230 -0.8230570 1.2596730
+H 1.2024280 1.4241320 -0.1302470
+H -0.9140460 1.4302760 -0.7805920

tools/generate-unit-test-expect/IRC/DA1/DA-15.xyz

+16
+ comment:c
+C -1.2226280 0.3843320 -0.6012710
+C -1.1264820 0.1324240 1.0158540
+C 0.3631120 0.1280170 1.4729710
+C 1.3514839 0.3766800 0.1890340
+C 0.9833470 -0.5560750 -0.9351970
+C -0.2922280 -0.5523580 -1.3267879
+H -2.2558010 0.2915250 -0.9516200
+H -1.6952339 0.9190740 1.5258920
+H 0.5521720 0.9122590 2.2157221
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+H 1.7011460 -1.2852910 -1.3060510
+H -0.6816250 -1.2784530 -2.0379190
+H 0.6319330 -0.8267830 1.9384360
+H -1.6152990 -0.8202780 1.2482150
+H 1.2064960 1.4199840 -0.1251690
+H -0.9205060 1.4262100 -0.7785120

tools/generate-unit-test-expect/IRC/DA1/DA-16.xyz

+16
+ comment:c
+C -1.2239710 0.3801590 -0.5847490
+C -1.1211860 0.1359480 0.9961690
+C 0.3697870 0.1315190 1.4537600
+C 1.3433371 0.3725570 0.2035010
+C 0.9813530 -0.5561950 -0.9298960
+C -0.2935660 -0.5524880 -1.3213040
+H -2.2585299 0.2819650 -0.9294790
+H -1.6881690 0.9185120 1.5144790
+H 0.5526220 0.9116630 2.2024291
+H 2.3925779 0.2679940 0.4982700
+H 1.7095259 -1.2644820 -1.3203400
+H -0.6804060 -1.2575570 -2.0544939
+H 0.6301970 -0.8243310 1.9220440
+H -1.6048210 -0.8177500 1.2355680
+H 1.2120820 1.4156810 -0.1189570
+H -0.9289470 1.4220420 -0.7762880

tools/generate-unit-test-expect/IRC/DA1/DA-17.xyz

+16
+ comment:c
+C -1.2267090 0.3753770 -0.5707140
+C -1.1140920 0.1394520 0.9776550
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+C 1.3377700 0.3677930 0.2166750
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+C -0.2954530 -0.5520200 -1.3142900
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+H -1.6802170 0.9182570 1.5022500
+H 0.5527540 0.9113720 2.1879780
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+H -0.6776970 -1.2313310 -2.0735080
+H 0.6270100 -0.8222690 1.9039750
+H -1.5922140 -0.8156180 1.2223181
+H 1.2222700 1.4113261 -0.1118050
+H -0.9418770 1.4179180 -0.7759080

tools/generate-unit-test-expect/IRC/DA1/DA-18.xyz

+16
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