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

tools/generate-unit-test-expect/IRC/IRC01/IRC01-46.xyz

+17
+ comment:c
+C 0.6879670 1.3320431 0.9342510
+C -2.6435461 0.4401360 -0.1588620
+C -2.8683341 -0.8618510 -0.2948360
+C 0.4390740 -1.7076160 0.7689040
+C 1.2944030 -0.9426740 0.0940970
+C 1.2179970 0.5288270 0.0061480
+H 0.6462690 2.4107859 0.8027130
+H -3.3471160 1.0907600 0.3560300
+H -3.7652161 -1.3337390 0.1003220
+H 0.5662610 -2.7855570 0.8133810
+H 2.1192911 -1.3883600 -0.4590660
+H -2.1617620 -1.5086830 -0.8098130
+H -1.7421060 0.9062470 -0.5481320
+H -0.4218340 -1.2877851 1.2835530
+H 0.2917560 0.9238870 1.8559420
+O 1.7857350 0.9737040 -1.1538121
+H 1.7694401 1.9398460 -1.1538870

tools/generate-unit-test-expect/IRC/IRC01/IRC01-47.xyz

+17
+ comment:c
+C 0.6959480 1.3372800 0.9309230
+C -2.6555729 0.4326260 -0.1460950
+C -2.8825719 -0.8665800 -0.3033700
+C 0.4375770 -1.7020700 0.7690920
+C 1.2976140 -0.9406390 0.0963110
+C 1.2248100 0.5309130 0.0047900
+H 0.6572790 2.4159009 0.7974480
+H -3.3771930 1.0833950 0.3431160
+H -3.7987890 -1.3359600 0.0480570
+H 0.5621310 -2.7801850 0.8166240
+H 2.1238949 -1.3894351 -0.4522350
+H -2.1581531 -1.5135860 -0.7928890
+H -1.7347620 0.8960230 -0.4912100
+H -0.4247460 -1.2792660 1.2790650
+H 0.2984750 0.9318160 1.8532790
+O 1.7947770 0.9717540 -1.1553921
+H 1.7797101 1.9379210 -1.1583630

tools/generate-unit-test-expect/IRC/IRC01/IRC01-48.xyz

+17
+ comment:c
+C 0.7036230 1.3423769 0.9277900
+C -2.6677170 0.4254720 -0.1338750
+C -2.8940070 -0.8712210 -0.3116040
+C 0.4357280 -1.6966470 0.7697060
+C 1.2996540 -0.9387520 0.0979250
+C 1.2310179 0.5329040 0.0034240
+H 0.6684530 2.4209130 0.7926740
+H -3.4092970 1.0769950 0.3234070
+H -3.8292229 -1.3376800 -0.0099540
+H 0.5572930 -2.7749939 0.8195640
+H 2.1262450 -1.3907731 -0.4474900
+H -2.1499870 -1.5189940 -0.7697180
+H -1.7281640 0.8858460 -0.4292940
+H -0.4268570 -1.2708139 1.2768450
+H 0.3046690 0.9395590 1.8506880
+O 1.8034920 0.9698350 -1.1567630
+H 1.7897800 1.9360189 -1.1624770

tools/generate-unit-test-expect/IRC/IRC01/IRC01-49.xyz

+17
+ comment:c
+C 0.7117680 1.3473229 0.9252580
+C -2.6800849 0.4184400 -0.1221530
+C -2.9039891 -0.8756930 -0.3203730
+C 0.4337460 -1.6912110 0.7708870
+C 1.3009270 -0.9369830 0.0991820
+C 1.2369440 0.5348030 0.0021850
+H 0.6804800 2.4258060 0.7888050
+H -3.4408970 1.0709990 0.3008380
+H -3.8561540 -1.3388150 -0.0711210
+H 0.5520120 -2.7698269 0.8226600
+H 2.1269710 -1.3923820 -0.4442360
+H -2.1408701 -1.5245340 -0.7444590
+H -1.7239510 0.8754960 -0.3656690
+H -0.4283680 -1.2621950 1.2763040
+H 0.3117570 0.9470970 1.8488520
+O 1.8116510 0.9679440 -1.1580720
+H 1.7996060 1.9341410 -1.1662680

tools/generate-unit-test-expect/IRC/IRC01/IRC01-50.xyz

+17
+ comment:c
+C 0.7205410 1.3524870 0.9229920
+C -2.6923170 0.4109090 -0.1101890
+C -2.9134741 -0.8802020 -0.3300360
+C 0.4311450 -1.6853390 0.7724020
+C 1.3016860 -0.9351690 0.1005090
+C 1.2428870 0.5367360 0.0010400
+H 0.6934780 2.4309080 0.7852070
+H -3.4697320 1.0646100 0.2795300
+H -3.8795919 -1.3394190 -0.1328340
+H 0.5456430 -2.7642610 0.8260760
+H 2.1267900 -1.3942950 -0.4411870
+H -2.1339290 -1.5302020 -0.7212510
+H -1.7225760 0.8641470 -0.3024240
+H -0.4300820 -1.2527400 1.2764241
+H 0.3198650 0.9550160 1.8475140
+O 1.8196230 0.9658810 -1.1594520
+H 1.8096360 1.9320860 -1.1700870

tools/generate-unit-test-expect/IRC/IRC01/IRC01-51.xyz

+17
+ comment:c
+C 0.7307620 1.3585629 0.9205970
+C -2.7049999 0.4018620 -0.0968980
+C -2.9239130 -0.8851790 -0.3414050
+C 0.4276440 -1.6783980 0.7745260
+C 1.3019331 -0.9330620 0.1021350
+C 1.2493960 0.5389380 -0.0001260
+H 0.7087310 2.4368801 0.7811780
+H -3.4938109 1.0548140 0.2706460
+H -3.8991611 -1.3415910 -0.1871420
+H 0.5376560 -2.7576749 0.8302730
+H 2.1256390 -1.3966260 -0.4379030
+H -2.1331379 -1.5344270 -0.7108600
+H -1.7263980 0.8524770 -0.2471780
+H -0.4323430 -1.2415750 1.2771270
+H 0.3294400 0.9644080 1.8462830
+O 1.8282250 0.9633770 -1.1611120
+H 1.8212700 1.9295850 -1.1742430

tools/generate-unit-test-expect/IRC/IRC01/IRC01-52.xyz

+17
+ comment:c
+C 0.7417260 1.3655840 0.9176920
+C -2.7172360 0.3912410 -0.0823810
+C -2.9344471 -0.8907140 -0.3536430
+C 0.4224610 -1.6702420 0.7766590
+C 1.3016070 -0.9306000 0.1043240
+C 1.2562230 0.5414190 -0.0013970
+H 0.7253430 2.4437189 0.7761720
+H -3.5129640 1.0412780 0.2752970
+H -3.9148979 -1.3457870 -0.2316910
+H 0.5273250 -2.7498829 0.8351240
+H 2.1241701 -1.3993100 -0.4330170
+H -2.1366620 -1.5369600 -0.7132440
+H -1.7334930 0.8405850 -0.2012200
+H -0.4366390 -1.2284690 1.2765350
+H 0.3395140 0.9753390 1.8446680
+O 1.8374600 0.9603540 -1.1630350
+H 1.8344890 1.9265480 -1.1788040

tools/generate-unit-test-expect/IRC/IRC01/IRC01-53.xyz

+17
+ comment:c
+C 0.7524180 1.3733500 0.9140960
+C -2.7276521 0.3793100 -0.0669840
+C -2.9439700 -0.8966420 -0.3658320
+C 0.4153200 -1.6611220 0.7784270
+C 1.3003750 -0.9278260 0.1069070
+C 1.2628390 0.5441340 -0.0028010
+H 0.7420790 2.4512141 0.7700340
+H -3.5276721 1.0254450 0.2881670
+H -3.9277959 -1.3506130 -0.2697550
+H 0.5144500 -2.7411330 0.8399940
+H 2.1220779 -1.4022090 -0.4267740
+H -2.1417329 -1.5388761 -0.7227640
+H -1.7405450 0.8276320 -0.1608240
+H -0.4431450 -1.2138880 1.2745780
+H 0.3487860 0.9874980 1.8423110
+O 1.8470401 0.9569000 -1.1650490
+H 1.8486850 1.9230510 -1.1836600

tools/generate-unit-test-expect/IRC/IRC01/IRC01-54.xyz

+17
+ comment:c
+C 0.7626260 1.3816500 0.9098810
+C -2.7368870 0.3665870 -0.0511230
+C -2.9519379 -0.9027110 -0.3779050
+C 0.4071370 -1.6515141 0.7805330
+C 1.2978960 -0.9248730 0.1093320
+C 1.2689960 0.5469890 -0.0043850
+H 0.7589850 2.4591770 0.7630780
+H -3.5402260 1.0075800 0.3058400
+H -3.9378870 -1.3561790 -0.3038220
+H 0.5001420 -2.7319119 0.8448540
+H 2.1180749 -1.4052820 -0.4213100
+H -2.1462669 -1.5397410 -0.7364730
+H -1.7477530 0.8147210 -0.1240050
+H -0.4500430 -1.1987020 1.2738320
+H 0.3567950 1.0005940 1.8391370
+O 1.8569040 0.9531220 -1.1670200
+H 1.8637249 1.9191930 -1.1885580

tools/generate-unit-test-expect/IRC/IRC01/IRC01-55.xyz

+17
+ comment:c
+C 0.0901570 1.1956450 0.7083820
+C -1.8739320 0.5276220 -0.0450430
+C -1.9312930 -0.8650580 -0.0477570
+C -0.0173760 -1.6248950 0.6972640
+C 0.9287370 -0.9493990 -0.0550390
+C 0.9768690 0.4464540 -0.0542800
+H 0.0843560 2.2812550 0.6097280
+H -2.4021859 1.0828350 0.7261060
+H -2.5078759 -1.3732190 0.7215330
+H -0.0991880 -2.7049229 0.5957980
+H 1.4659970 -1.4617270 -0.8500160
+H -1.8551610 -1.3974600 -0.9904190
+H -1.7503760 1.0584260 -0.9841320
+H -0.3118010 -1.2482170 1.6718160
+H -0.1852610 0.8338010 1.6916780
+O 1.7353020 1.0132329 -1.0473419
+H 1.7728400 1.9657640 -0.9002120

tools/generate-unit-test-expect/IRC/IRC01/IRC01-56.xyz

+17
+ comment:c
+C 0.0723410 1.1908979 0.7027040
+C -1.8558930 0.5343250 -0.0384800
+C -1.9131910 -0.8728080 -0.0409340
+C -0.0359300 -1.6192890 0.6923690
+C 0.9299670 -0.9455850 -0.0561040
+C 0.9772150 0.4408850 -0.0573520
+H 0.0770430 2.2773030 0.6060950
+H -2.4110210 1.0807120 0.7205980
+H -2.5168719 -1.3690040 0.7159120
+H -0.1063670 -2.7009561 0.5945030
+H 1.4711670 -1.4624870 -0.8453280
+H -1.8649720 -1.3939151 -0.9923430
+H -1.7594490 1.0569021 -0.9859230
+H -0.2997760 -1.2541360 1.6810480
+H -0.1717770 0.8388750 1.6988560
+O 1.7355130 1.0145000 -1.0467120
+H 1.7739830 1.9662840 -0.8957550

tools/generate-unit-test-expect/IRC/IRC01/IRC01-57.xyz

+17
+ comment:c
+C 0.0544790 1.1863620 0.6972460
+C -1.8380020 0.5414600 -0.0319020
+C -1.8951120 -0.8809290 -0.0340790
+C -0.0546170 -1.6138220 0.6876210
+C 0.9312260 -0.9420010 -0.0573800
+C 0.9775300 0.4354670 -0.0606330
+H 0.0702560 2.2735190 0.6028670
+H -2.4197221 1.0781970 0.7148500
+H -2.5255780 -1.3643529 0.7099670
+H -0.1128360 -2.6971300 0.5934350
+H 1.4772050 -1.4637311 -0.8399710
+H -1.8741530 -1.3900330 -0.9937630
+H -1.7683150 1.0551090 -0.9872900
+H -0.2877670 -1.2607009 1.6894979
+H -0.1587790 0.8442240 1.7050281
+O 1.7358110 1.0157670 -1.0460650
+H 1.7750781 1.9668350 -0.8913960

tools/generate-unit-test-expect/IRC/IRC01/IRC01-58.xyz

+17
+ comment:c
+C 0.0365410 1.1819230 0.6918380
+C -1.8200650 0.5487810 -0.0252480
+C -1.8769751 -0.8891670 -0.0271480
+C -0.0733710 -1.6084410 0.6829070
+C 0.9323660 -0.9387810 -0.0587490
+C 0.9776790 0.4303850 -0.0640440
+H 0.0633710 2.2697330 0.5995210
+H -2.4276719 1.0752710 0.7090950
+H -2.5333059 -1.3593780 0.7040060
+H -0.1192950 -2.6932831 0.5921610
+H 1.4838860 -1.4653740 -0.8340050
+H -1.8822100 -1.3858210 -0.9945110
+H -1.7763960 1.0529250 -0.9881050
+H -0.2762950 -1.2677290 1.6968670
+H -0.1467180 0.8498150 1.7100420
+O 1.7361810 1.0170430 -1.0453780
+H 1.7761590 1.9674220 -0.8870920

tools/generate-unit-test-expect/IRC/IRC01/IRC01-59.xyz

+17
+ comment:c
+C 0.0185170 1.1774960 0.6863490
+C -1.8019710 0.5560920 -0.0184750
+C -1.8587080 -0.8973100 -0.0201070
+C -0.0921400 -1.6030940 0.6781430
+C 0.9332660 -0.9360320 -0.0601420
+C 0.9775460 0.4257510 -0.0675450
+H 0.0560150 2.2658520 0.5957910
+H -2.4343760 1.0719690 0.7035490
+H -2.5395479 -1.3542180 0.6982880
+H -0.1261490 -2.6893129 0.5904320
+H 1.4910680 -1.4674571 -0.8274000
+H -1.8887060 -1.3813781 -0.9944650
+H -1.7832260 1.0503531 -0.9882350
+H -0.2657770 -1.2750390 1.7030010
+H -0.1358840 0.8555710 1.7138211
+O 1.7366149 1.0183400 -1.0446310
+H 1.7772200 1.9680500 -0.8827610

tools/generate-unit-test-expect/IRC/IRC01/IRC01-60.xyz

+17
+ comment:c
+C 0.0004310 1.1730289 0.6806850
+C -1.7836680 0.5632360 -0.0115620
+C -1.8402630 -0.9051910 -0.0129370
+C -0.1108760 -1.5977460 0.6732660
+C 0.9338340 -0.9338040 -0.0615150
+C 0.9770370 0.4216220 -0.0711100
+H 0.0479480 2.2618229 0.5915080
+H -2.4394569 1.0683570 0.6984180
+H -2.5439291 -1.3490160 0.6930350
+H -0.1336980 -2.6851599 0.5880780
+H 1.4986200 -1.4700180 -0.8201230
+H -1.8932760 -1.3768190 -0.9935610
+H -1.7884330 1.0474370 -0.9875950
+H -0.2565340 -1.2824090 1.7078069
+H -0.1264970 0.8613470 1.7163050
+O 1.7371080 1.0196660 -1.0438050
+H 1.7782540 1.9687200 -0.8783470

tools/generate-unit-test-expect/IRC/IRC01/IRC01-61.xyz

+17
+ comment:c
+C -0.0176730 1.1684951 0.6747870
+C -1.7651430 0.5700890 -0.0045040
+C -1.8216200 -0.9126830 -0.0056310
+C -0.1295200 -1.5923820 0.6682460
+C 0.9340020 -0.9321010 -0.0628370
+C 0.9760800 0.4180030 -0.0747300
+H 0.0390150 2.2576301 0.5865760
+H -2.4426570 1.0645330 0.6938870
+H -2.5462110 -1.3439040 0.6884250
+H -0.1421520 -2.6808040 0.5850000
+H 1.5064059 -1.4730771 -0.8121540
+H -1.8956410 -1.3722540 -0.9917890
+H -1.7917560 1.0442430 -0.9861640
+H -0.2488240 -1.2896160 1.7112330
+H -0.1187210 0.8669930 1.7174740
+O 1.7376550 1.0210290 -1.0428810
+H 1.7792550 1.9694310 -0.8738150

tools/generate-unit-test-expect/IRC/IRC01/IRC01-62.xyz

+17
+ comment:c
+C -0.0357470 1.1638891 0.6686170
+C -1.7463990 0.5765630 0.0026980
+C -1.8027920 -0.9196880 0.0018000
+C -0.1479940 -1.5870160 0.6630730
+C 0.9337190 -0.9308910 -0.0640890
+C 0.9746260 0.4148590 -0.0784080
+H 0.0291260 2.2532790 0.5809410
+H -2.4438281 1.0606120 0.6900940
+H -2.5462799 -1.3390000 0.6845860
+H -0.1516330 -2.6762619 0.5811590
+H 1.5143040 -1.4766320 -0.8034700
+H -1.8956500 -1.3677680 -0.9891880
+H -1.7930490 1.0408380 -0.9839620
+H -0.2428080 -1.2964780 1.7133160
+H -0.1126420 0.8724080 1.7173710
+O 1.7382500 1.0224340 -1.0418420
+H 1.7802190 1.9701860 -0.8691390

tools/generate-unit-test-expect/IRC/IRC01/IRC01-63.xyz

+17
+ comment:c
+C -0.0537370 1.1592250 0.6621560
+C -1.7274491 0.5825970 0.0100340
+C -1.7838100 -0.9261360 0.0093350
+C -0.1662120 -1.5816801 0.6577620
+C 0.9329480 -0.9301200 -0.0652670
+C 0.9726360 0.4121280 -0.0821620
+H 0.0182320 2.2487941 0.5745670
+H -2.4429190 1.0566970 0.6871240
+H -2.5441411 -1.3344001 0.6816000
+H -0.1622000 -2.6715760 0.5765570
+H 1.5222090 -1.4806690 -0.7940450
+H -1.8932770 -1.3634040 -0.9858370
+H -1.7922630 1.0372750 -0.9810420
+H -0.2385440 -1.3028840 1.7141660
+H -0.1082820 0.8775070 1.7160770
+O 1.7388901 1.0238900 -1.0406660
+H 1.7811430 1.9709840 -0.8642890

tools/generate-unit-test-expect/IRC/IRC01/IRC01-64.xyz

+17
+ comment:c
+C -0.0715900 1.1545269 0.6553940
+C -1.7083150 0.5881490 0.0174900
+C -1.7647080 -0.9319710 0.0169480
+C -0.1840810 -1.5764101 0.6523440
+C 0.9316620 -0.9297280 -0.0663760
+C 0.9700760 0.4097390 -0.0860260
+H 0.0063160 2.2442119 0.5674300
+H -2.4399540 1.0528710 0.6850180
+H -2.5398941 -1.3301560 0.6795010
+H -0.1738600 -2.6668029 0.5712180
+H 1.5300430 -1.4851700 -0.7838400
+H -1.8885920 -1.3591630 -0.9818370
+H -1.7894360 1.0335830 -0.9774760
+H -0.2360050 -1.3088150 1.7139390
+H -0.1055960 0.8822410 1.7136840
+O 1.7395689 1.0254040 -1.0393270
+H 1.7820190 1.9718280 -0.8592170

tools/generate-unit-test-expect/IRC/IRC01/IRC01-65.xyz

+17
+ comment:c
+C -0.0892460 1.1498210 0.6483290
+C -1.6890180 0.5931820 0.0250470
+C -1.7455200 -0.9371450 0.0246130
+C -0.2015180 -1.5712481 0.6468660
+C 0.9298380 -0.9296610 -0.0674270
+C 0.9669100 0.4076200 -0.0900500
+H -0.0066200 2.2395689 0.5594980
+H -2.4350071 1.0491940 0.6837930
+H -2.5336959 -1.3262680 0.6782750
+H -0.1865940 -2.6619990 0.5651660
+H 1.5377570 -1.4901190 -0.7727920
+H -1.8817240 -1.3550010 -0.9772990
+H -1.7846650 1.0297620 -0.9733410
+H -0.2351030 -1.3143409 1.7128210
+H -0.1044830 0.8866240 1.7102910
+O 1.7402860 1.0269901 -1.0377890
+H 1.7828341 1.9727200 -0.8538540