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

tools/generate-unit-test-expect/IRC/IRC04/IRC04-10.xyz

+18
+ comment:c
+C 0.2376150 0.9551370 0.4367960
+C -1.4925530 0.2639250 -0.1706480
+C -1.4416150 -1.2465080 -0.2292940
+C 0.1537280 -1.8238111 0.2991380
+C 1.1805890 -1.0901160 -0.4668120
+C 1.2101220 0.2507430 -0.4082930
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+H -2.1557901 -1.7276220 0.4467080
+H 0.2126390 -2.9094360 0.1803200
+H 1.7652720 -1.6175900 -1.2179390
+H -1.5850550 -1.6480930 -1.2365969
+H -1.6469541 0.7552730 -1.1350660
+H 0.1697560 -1.5878750 1.3693190
+H 0.2009220 0.5709650 1.4598711
+H 1.8245670 0.8323920 -1.0951960
+N 0.3742690 2.3835869 0.4741540
+H 0.4337340 2.7809069 -0.4579540
+H -0.4154680 2.8105149 0.9455710

tools/generate-unit-test-expect/IRC/IRC04/IRC04-11.xyz

+18
+ comment:c
+C 0.2183880 0.9495180 0.4316840
+C -1.4727390 0.2709980 -0.1636070
+C -1.4232240 -1.2510660 -0.2229370
+C 0.1364810 -1.8187560 0.2938770
+C 1.1792270 -1.0888240 -0.4687890
+C 1.2088470 0.2494510 -0.4095300
+H -2.1902931 0.6558960 0.5689200
+H -2.1526420 -1.7222860 0.4447320
+H 0.2002740 -2.9045081 0.1749540
+H 1.7769450 -1.6214230 -1.2058470
+H -1.5795569 -1.6432509 -1.2327470
+H -1.6432281 0.7512830 -1.1319020
+H 0.1714170 -1.5911280 1.3662530
+H 0.2052310 0.5713290 1.4588150
+H 1.8355891 0.8348870 -1.0818000
+N 0.3731970 2.3816490 0.4731700
+H 0.4264000 2.7776649 -0.4603260
+H -0.4134890 2.8137159 0.9459270

tools/generate-unit-test-expect/IRC/IRC04/IRC04-12.xyz

+18
+ comment:c
+C 0.1990470 0.9436710 0.4262230
+C -1.4522040 0.2780330 -0.1562920
+C -1.4053080 -1.2545490 -0.2166630
+C 0.1202400 -1.8140240 0.2885810
+C 1.1774770 -1.0878570 -0.4706880
+C 1.2070500 0.2483390 -0.4106130
+H -2.1852419 0.6535260 0.5667780
+H -2.1479640 -1.7167120 0.4435090
+H 0.1872210 -2.8998210 0.1689530
+H 1.7888180 -1.6256200 -1.1926100
+H -1.5725250 -1.6377460 -1.2287430
+H -1.6366650 0.7478820 -1.1280220
+H 0.1717810 -1.5942780 1.3626540
+H 0.2075070 0.5711620 1.4566489
+H 1.8466340 0.8376600 -1.0670490
+N 0.3716120 2.3793170 0.4719340
+H 0.4186220 2.7743781 -0.4627540
+H -0.4114470 2.8168700 0.9465730

tools/generate-unit-test-expect/IRC/IRC04/IRC04-13.xyz

+18
+ comment:c
+C 0.1796690 0.9375870 0.4204500
+C -1.4308890 0.2851210 -0.1487060
+C -1.3880210 -1.2567760 -0.2105330
+C 0.1052530 -1.8097579 0.2833200
+C 1.1753640 -1.0871930 -0.4725120
+C 1.2046580 0.2473310 -0.4115350
+H -2.1775031 0.6521790 0.5656470
+H -2.1420410 -1.7107220 0.4430040
+H 0.1736410 -2.8955231 0.1622780
+H 1.8009191 -1.6301121 -1.1781440
+H -1.5642880 -1.6313450 -1.2247150
+H -1.6273100 0.7452350 -1.1234800
+H 0.1711610 -1.5975190 1.3587230
+H 0.2077800 0.5704060 1.4535130
+H 1.8575890 0.8406600 -1.0508250
+N 0.3693920 2.3765149 0.4703830
+H 0.4102440 2.7709961 -0.4652840
+H -0.4094070 2.8198450 0.9475440

tools/generate-unit-test-expect/IRC/IRC04/IRC04-14.xyz

+18
+ comment:c
+C 0.1603940 0.9312560 0.4144420
+C -1.4087740 0.2923740 -0.1408700
+C -1.3715320 -1.2575130 -0.2046110
+C 0.0917980 -1.8061330 0.2781680
+C 1.1729341 -1.0868270 -0.4742610
+C 1.2015870 0.2463480 -0.4122880
+H -2.1671090 0.6521150 0.5655420
+H -2.1352091 -1.7040280 0.4431610
+H 0.1597180 -2.8917840 0.1548380
+H 1.8133349 -1.6348031 -1.1623510
+H -1.5552100 -1.6237251 -1.2207890
+H -1.6152240 0.7435350 -1.1183389
+H 0.1699680 -1.6011410 1.3546540
+H 0.2061700 0.5690180 1.4495910
+H 1.8683430 0.8438320 -1.0329680
+N 0.3663700 2.3731439 0.4684300
+H 0.4010140 2.7674270 -0.4679960
+H -0.4074750 2.8224461 0.9488820

tools/generate-unit-test-expect/IRC/IRC04/IRC04-15.xyz

+18
+ comment:c
+C 0.1415110 0.9246770 0.4083450
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+C -1.3560129 -1.2564360 -0.1989410
+C 0.0801820 -1.8033600 0.2731900
+C 1.1702590 -1.0867850 -0.4759290
+C 1.1977390 0.2452980 -0.4128580
+H -2.1541340 0.6536680 0.5664460
+H -2.1278551 -1.6961941 0.4439050
+H 0.1456380 -2.8887999 0.1464530
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+H -1.6004610 0.7430460 -1.1126820
+H 0.1687250 -1.6055750 1.3506260
+H 0.2029180 0.5669690 1.4451350
+H 1.8787880 0.8471030 -1.0132639
+N 0.3623010 2.3690701 0.4659470
+H 0.3905020 2.7635050 -0.4710220
+H -0.4058320 2.8243680 0.9506440

tools/generate-unit-test-expect/IRC/IRC04/IRC04-16.xyz

+18
+ comment:c
+C 0.1235840 0.9178860 0.4024480
+C -1.3625910 0.3079240 -0.1247070
+C -1.3416060 -1.2530910 -0.1935350
+C 0.0707070 -1.8017100 0.2684130
+C 1.1674620 -1.0871400 -0.4774960
+C 1.1930110 0.2440540 -0.4132210
+H -2.1387570 0.6573080 0.5682930
+H -2.1203959 -1.6865751 0.4451470
+H 0.1315400 -2.8867929 0.1367480
+H 1.8399481 -1.6441489 -1.1263460
+H -1.5361730 -1.6029170 -1.2136000
+H -1.5830640 0.7441670 -1.1066360
+H 0.1680960 -1.6114990 1.3467840
+H 0.1984710 0.5642480 1.4405270
+H 1.8888290 0.8503480 -0.9914570
+N 0.3568110 2.3641119 0.4627260
+H 0.3779440 2.7589359 -0.4745990
+H -0.4048130 2.8250971 0.9528990

tools/generate-unit-test-expect/IRC/IRC04/IRC04-17.xyz

+18
+ comment:c
+C 0.1077100 0.9110110 0.3973210
+C -1.3394190 0.3165470 -0.1167230
+C -1.3284200 -1.2468430 -0.1883360
+C 0.0636480 -1.8015490 0.2637710
+C 1.1647710 -1.0880470 -0.4789060
+C 1.1873770 0.2424220 -0.4133150
+H -2.1214621 0.6637320 0.5708960
+H -2.1132720 -1.6742750 0.4468200
+H 0.1174170 -2.8860259 0.1249460
+H 1.8548670 -1.6482739 -1.1059670
+H -1.5271710 -1.5883760 -1.2103360
+H -1.5631040 0.7475330 -1.1004330
+H 0.1689300 -1.6200500 1.3431940
+H 0.1937120 0.5609070 1.4364270
+H 1.8983949 0.8533070 -0.9673550
+N 0.3493090 2.3580570 0.4584270
+H 0.3618880 2.7531941 -0.4791680
+H -0.4050720 2.8237331 0.9557350

tools/generate-unit-test-expect/IRC/IRC04/IRC04-18.xyz

+18
+ comment:c
+C 0.0958550 0.9043530 0.3940660
+C -1.3178639 0.3259510 -0.1092830
+C -1.3167130 -1.2369610 -0.1832290
+C 0.0591900 -1.8033240 0.2590040
+C 1.1626850 -1.0898060 -0.4800210
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+H -2.1035910 0.6738200 0.5737510
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+H 0.1030030 -2.8867431 0.1095810
+H 1.8712920 -1.6515070 -1.0845031
+H -1.5195140 -1.5702220 -1.2070431
+H -1.5409499 0.7540390 -1.0944920
+H 0.1721860 -1.6330950 1.3397530
+H 0.1904110 0.5572490 1.4340340
+H 1.9074130 0.8553750 -0.9414880
+N 0.3389570 2.3508770 0.4525280
+H 0.3396090 2.7454050 -0.4855290
+H -0.4078890 2.8188040 0.9591550

tools/generate-unit-test-expect/IRC/IRC04/IRC04-19.xyz

+18
+ comment:c
+C 0.0903710 0.8984320 0.3941530
+C -1.3003010 0.3360300 -0.1028040
+C -1.3073601 -1.2235980 -0.1781650
+C 0.0570450 -1.8072430 0.2535110
+C 1.1621590 -1.0927900 -0.4805590
+C 1.1763130 0.2366760 -0.4118170
+H -2.0879409 0.6878520 0.5759120
+H -2.1018460 -1.6395000 0.4521080
+H 0.0879130 -2.8888180 0.0887430
+H 1.8881890 -1.6537400 -1.0645140
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+H -1.5179660 0.7641400 -1.0892971
+H 0.1780680 -1.6528090 1.3359940
+H 0.1911820 0.5543850 1.4350179
+H 1.9158510 0.8554800 -0.9167200
+N 0.3252530 2.3435020 0.4445830
+H 0.3072920 2.7347159 -0.4946960
+H -0.4150890 2.8090129 0.9627670

tools/generate-unit-test-expect/IRC/IRC04/IRC04-20.xyz

+18
+ comment:c
+C 0.0911800 0.8938230 0.3976820
+C -1.2876650 0.3459090 -0.0969110
+C -1.3016690 -1.2093220 -0.1732820
+C 0.0558000 -1.8127180 0.2463440
+C 1.1639190 -1.0969460 -0.4803230
+C 1.1753750 0.2322710 -0.4089390
+H -2.0763879 0.7040120 0.5772290
+H -2.0980389 -1.6207600 0.4573260
+H 0.0723480 -2.8914130 0.0617650
+H 1.9025030 -1.6559240 -1.0501699
+H -1.5160350 -1.5291370 -1.1988159
+H -1.4963450 0.7761810 -1.0845360
+H 0.1843270 -1.6793700 1.3309050
+H 0.1968450 0.5545060 1.4398870
+H 1.9243881 0.8530560 -0.8968400
+N 0.3092420 2.3382411 0.4348010
+H 0.2636730 2.7217829 -0.5067160
+H -0.4268720 2.7958961 0.9658030

tools/generate-unit-test-expect/IRC/IRC04/IRC04-21.xyz

+18
+ comment:c
+C 0.0956310 0.8911590 0.4027950
+C -1.2780041 0.3539540 -0.0905730
+C -1.2999851 -1.1973979 -0.1686840
+C 0.0537390 -1.8190620 0.2366180
+C 1.1671000 -1.1014080 -0.4795650
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+H -2.0670071 0.7190040 0.5795250
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+H 0.0574730 -2.8939650 0.0301490
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+H 0.1879230 -1.7096180 1.3232490
+H 0.2051740 0.5595970 1.4471990
+H 1.9352010 0.8488810 -0.8798820
+N 0.2929410 2.3366971 0.4236070
+H 0.2134810 2.7090559 -0.5202420
+H -0.4399710 2.7836361 0.9681130

tools/generate-unit-test-expect/IRC/IRC04/IRC04-22.xyz

+18
+ comment:c
+C 0.1014140 0.8908600 0.4080800
+C -1.2697730 0.3589950 -0.0833230
+C -1.3014430 -1.1893220 -0.1643420
+C 0.0503700 -1.8261620 0.2241670
+C 1.1700259 -1.1050020 -0.4787850
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+H -2.0580790 0.7301990 0.5842220
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+H -1.4633141 0.7946710 -1.0719690
+H 0.1884420 -1.7407750 1.3125260
+H 0.2139080 0.5705080 1.4557010
+H 1.9502290 0.8440510 -0.8599240
+N 0.2782660 2.3385270 0.4110230
+H 0.1644750 2.6982920 -0.5343450
+H -0.4502230 2.7757881 0.9692900

tools/generate-unit-test-expect/IRC/IRC04/IRC04-23.xyz

+18
+ comment:c
+C 0.1067850 0.8925720 0.4134390
+C -1.2630180 0.3613690 -0.0752550
+C -1.3046000 -1.1847219 -0.1600860
+C 0.0463690 -1.8340100 0.2095490
+C 1.1720459 -1.1070840 -0.4781560
+C 1.1955210 0.2211030 -0.3821050
+H -2.0502999 0.7371450 0.5909200
+H -2.0898271 -1.5861560 0.4903710
+H 0.0341680 -2.8995769 -0.0410530
+H 1.9275190 -1.6602820 -1.0315870
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+H -1.4529480 0.7991920 -1.0637510
+H 0.1875840 -1.7727920 1.2991880
+H 0.2212880 0.5858430 1.4649420
+H 1.9681760 0.8396220 -0.8344710
+N 0.2667050 2.3423381 0.3969930
+H 0.1230610 2.6886320 -0.5494730
+H -0.4558260 2.7741151 0.9672210

tools/generate-unit-test-expect/IRC/IRC04/IRC04-24.xyz

+18
+ comment:c
+C 0.1106540 0.8954770 0.4191060
+C -1.2581310 0.3622680 -0.0666170
+C -1.3081840 -1.1822630 -0.1555880
+C 0.0426070 -1.8424360 0.1934500
+C 1.1735870 -1.1077050 -0.4774300
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+H -2.0446560 0.7409880 0.5987430
+H -2.0863140 -1.5818480 0.5044360
+H 0.0256150 -2.9021001 -0.0811120
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+H 0.1869780 -1.8074419 1.2838730
+H 0.2261850 0.6031320 1.4746140
+H 1.9859329 0.8363430 -0.8051430
+N 0.2587210 2.3466721 0.3818300
+H 0.0931090 2.6783690 -0.5663700
+H -0.4581210 2.7782879 0.9593480

tools/generate-unit-test-expect/IRC/IRC04/IRC04-25.xyz

+18
+ comment:c
+C 0.1128460 0.8989370 0.4250000
+C -1.2550280 0.3626170 -0.0577450
+C -1.3116100 -1.1808660 -0.1505170
+C 0.0394470 -1.8512100 0.1763610
+C 1.1750680 -1.1072520 -0.4764260
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+H 2.0017290 0.8342250 -0.7743540
+N 0.2538800 2.3507330 0.3663500
+H 0.0768470 2.6670530 -0.5850960
+H -0.4602720 2.7865560 0.9440730

tools/generate-unit-test-expect/IRC/IRC04/IRC04-26.xyz

+18
+ comment:c
+C 0.1138360 0.9026180 0.4309490
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+C 0.0367900 -1.8600280 0.1587100
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+N 0.2512740 2.3543410 0.3513510
+H 0.0732700 2.6550510 -0.6050000
+H -0.4646010 2.7967601 0.9219390

tools/generate-unit-test-expect/IRC/IRC04/IRC04-27.xyz

+18
+ comment:c
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+C 0.0343850 -1.8686830 0.1406320
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-28.xyz

+18
+ comment:c
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+H 0.2236630 0.6708780 1.5114090
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+N 0.2496180 2.3600080 0.3269150
+H 0.0864750 2.6331301 -0.6403660
+H -0.4771150 2.8157570 0.8728790

tools/generate-unit-test-expect/IRC/IRC04/IRC04-29.xyz

+18
+ comment:c
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