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

tools/generate-unit-test-expect/IRC/DA1/DA-19.xyz

+16
+ comment:c
+C -1.2487830 0.3600580 -0.5630850
+C -1.1032910 0.1482360 0.9580460
+C 0.3763810 0.1436630 1.4123480
+C 1.3517441 0.3521370 0.2354130
+C 0.9754700 -0.5484440 -0.9124480
+C -0.2984690 -0.5445190 -1.3036400
+H -2.2875350 0.2017440 -0.8703440
+H -1.6682841 0.9236540 1.4881390
+H 0.5507530 0.9166360 2.1697471
+H 2.3833089 0.1879870 0.5630760
+H 1.7246540 -1.1823020 -1.3820890
+H -0.6585120 -1.1751280 -2.1137710
+H 0.6132390 -0.8152410 1.8863950
+H -1.5712500 -0.8083990 1.2152340
+H 1.2926130 1.4009510 -0.0927350
+H -1.0106580 1.4082490 -0.7994220

tools/generate-unit-test-expect/IRC/DA1/DA-20.xyz

+16
+ comment:c
+C -1.2620770 0.3482020 -0.5634290
+C -1.1035750 0.1546140 0.9583080
+C 0.3763490 0.1497250 1.4127440
+C 1.3630320 0.3397080 0.2428030
+C 0.9765720 -0.5417170 -0.9163200
+C -0.2972970 -0.5377460 -1.3074310
+H -2.2988269 0.1594730 -0.8607370
+H -1.6655040 0.9361540 1.4825950
+H 0.5517220 0.9284630 2.1639400
+H 2.3869920 0.1442540 0.5776540
+H 1.7256740 -1.1625780 -1.4033591
+H -0.6476840 -1.1553390 -2.1318181
+H 0.6050410 -0.8055280 1.8980960
+H -1.5715910 -0.7981430 1.2294821
+H 1.3374310 1.3919270 -0.0789270
+H -1.0543621 1.3997560 -0.8131700

tools/generate-unit-test-expect/IRC/DA1/DA-21.xyz

+16
+ comment:c
+C -1.2736371 0.3356160 -0.5629710
+C -1.1041840 0.1615320 0.9598100
+C 0.3758180 0.1551320 1.4143450
+C 1.3723010 0.3263770 0.2500860
+C 0.9782040 -0.5345780 -0.9217780
+C -0.2955000 -0.5304510 -1.3128800
+H -2.3075931 0.1181150 -0.8508630
+H -1.6617841 0.9515500 1.4759060
+H 0.5533400 0.9403380 2.1582201
+H 2.3882861 0.1014240 0.5912630
+H 1.7285340 -1.1399510 -1.4263310
+H -0.6371140 -1.1323479 -2.1525421
+H 0.5963680 -0.7958790 1.9116770
+H -1.5744450 -0.7855120 1.2466850
+H 1.3790359 1.3811220 -0.0643300
+H -1.0957119 1.3895590 -0.8251740

tools/generate-unit-test-expect/IRC/DA1/DA-22.xyz

+16
+ comment:c
+C -1.2119420 0.4158630 -0.9160750
+C -1.1285501 0.0827600 1.3466229
+C 0.1786910 0.0788030 1.7481000
+C 1.5196050 0.4076880 -0.0775120
+C 1.0282260 -0.5303920 -0.9416690
+C -0.3254930 -0.5263310 -1.3573101
+H -2.2708061 0.3284840 -1.1474290
+H -1.7437500 0.9680880 1.4831070
+H 0.6162890 0.9608690 2.2078860
+H 2.5253479 0.3141250 0.3251320
+H 1.6212209 -1.4207370 -1.1449910
+H -0.7075680 -1.4136781 -1.8596270
+H 0.6886310 -0.8564730 1.9515311
+H -1.6696550 -0.8494660 1.2270350
+H 1.1017751 1.4076540 -0.0384970
+H -0.8822990 1.4137630 -0.6484700

tools/generate-unit-test-expect/IRC/DA1/DA-23.xyz

+16
+ comment:c
+C -1.2123870 0.4180520 -0.9361280
+C -1.1300460 0.0801850 1.3674350
+C 0.1681180 0.0762180 1.7661880
+C 1.5313540 0.4097820 -0.0939130
+C 1.0322011 -0.5294110 -0.9409140
+C -0.3292020 -0.5253180 -1.3588541
+H -2.2723351 0.3290770 -1.1606970
+H -1.7439440 0.9700290 1.4772290
+H 0.6195900 0.9626580 2.2033989
+H 2.5342219 0.3146640 0.3148530
+H 1.6203630 -1.4236070 -1.1412940
+H -0.7091480 -1.4165820 -1.8558010
+H 0.6915670 -0.8563880 1.9453770
+H -1.6687829 -0.8492740 1.2200910
+H 1.0978640 1.4012440 -0.0287040
+H -0.8842670 1.4075180 -0.6384960

tools/generate-unit-test-expect/IRC/DA1/DA-24.xyz

+16
+ comment:c
+C -1.2131910 0.4206030 -0.9562340
+C -1.1325450 0.0776310 1.3883179
+C 0.1584410 0.0736640 1.7848459
+C 1.5433220 0.4122250 -0.1100640
+C 1.0358320 -0.5288610 -0.9406110
+C -0.3323900 -0.5247450 -1.3605950
+H -2.2736931 0.3303150 -1.1767660
+H -1.7445281 0.9714180 1.4741040
+H 0.6217310 0.9638990 2.2014670
+H 2.5444241 0.3157350 0.3022330
+H 1.6198460 -1.4262190 -1.1389530
+H -0.7101280 -1.4191900 -1.8534880
+H 0.6934610 -0.8563960 1.9413540
+H -1.6682709 -0.8491300 1.2156010
+H 1.0958930 1.3952990 -0.0208070
+H -0.8868340 1.4015840 -0.6307570

tools/generate-unit-test-expect/IRC/DA1/DA-25.xyz

+16
+ comment:c
+C -1.2142450 0.4234260 -0.9762650
+C -1.1359260 0.0751150 1.4091890
+C 0.1495430 0.0711360 1.8039581
+C 1.5554140 0.4149350 -0.1259530
+C 1.0390910 -0.5286910 -0.9407490
+C -0.3350230 -0.5245510 -1.3625180
+H -2.2747750 0.3321100 -1.1956069
+H -1.7456549 0.9722480 1.4742050
+H 0.6226100 0.9645960 2.2024000
+H 2.5558989 0.3173460 0.2872500
+H 1.6196440 -1.4285090 -1.1381630
+H -0.7104690 -1.4214441 -1.8527271
+H 0.6943450 -0.8565110 1.9398170
+H -1.6682971 -0.8490840 1.2137580
+H 1.0959480 1.3900800 -0.0150130
+H -0.8900130 1.3963290 -0.6257740

tools/generate-unit-test-expect/IRC/DA1/DA-26.xyz

+16
+ comment:c
+C -1.2154350 0.4263950 -0.9960820
+C -1.1400250 0.0726600 1.4299620
+C 0.1412900 0.0686450 1.8234060
+C 1.5675050 0.4178000 -0.1416020
+C 1.0420150 -0.5288120 -0.9412960
+C -0.3371410 -0.5246390 -1.3646150
+H -2.2754769 0.3343960 -1.2170680
+H -1.7473950 0.9725920 1.4775370
+H 0.6222480 0.9648050 2.2062471
+H 2.5685070 0.3194630 0.2699450
+H 1.6196920 -1.4304780 -1.1388500
+H -0.7101620 -1.4233490 -1.8533961
+H 0.6942690 -0.8567620 1.9408140
+H -1.6689440 -0.8491720 1.2145710
+H 1.0979170 1.3856950 -0.0112750
+H -0.8937380 1.3918910 -0.6235210

tools/generate-unit-test-expect/IRC/DA1/DA-27.xyz

+16
+ comment:c
+C -1.2166700 0.4293760 -1.0155340
+C -1.1446691 0.0703070 1.4505399
+C 0.1335150 0.0662170 1.8431309
+C 1.5795110 0.4207130 -0.1570620
+C 1.0446450 -0.5291450 -0.9422440
+C -0.3387860 -0.5249220 -1.3668810
+H -2.2757120 0.3370690 -1.2408710
+H -1.7497760 0.9725370 1.4838910
+H 0.6207250 0.9645940 2.2129419
+H 2.5820770 0.3219910 0.2504210
+H 1.6199200 -1.4321510 -1.1408859
+H -0.7092370 -1.4249220 -1.8553230
+H 0.6932590 -0.8571610 1.9443361
+H -1.6702590 -0.8493960 1.2179890
+H 1.1017510 1.3822300 -0.0095380
+H -0.8979360 1.3883660 -0.6238990

tools/generate-unit-test-expect/IRC/DA1/DA-28.xyz

+16
+ comment:c
+C -1.2178560 0.4323020 -1.0346680
+C -1.1497149 0.0680570 1.4709920
+C 0.1261340 0.0638900 1.8629950
+C 1.5912890 0.4235680 -0.1722830
+C 1.0470350 -0.5296090 -0.9435780
+C -0.3400090 -0.5253250 -1.3693240
+H -2.2754509 0.3399430 -1.2665120
+H -1.7527510 0.9721770 1.4928780
+H 0.6181790 0.9640730 2.2222109
+H 2.5962760 0.3247200 0.2290740
+H 1.6202550 -1.4335769 -1.1440310
+H -0.7077600 -1.4262090 -1.8582751
+H 0.6914010 -0.8577070 1.9502370
+H -1.6722130 -0.8497540 1.2237890
+H 1.1073960 1.3797470 -0.0096440
+H -0.9025570 1.3857480 -0.6266590

tools/generate-unit-test-expect/IRC/DA1/DA-29.xyz

+16
+ comment:c
+C -1.2189389 0.4351110 -1.0534821
+C -1.1550710 0.0659250 1.4913750
+C 0.1190820 0.0616730 1.8829050
+C 1.6027580 0.4263010 -0.1872180
+C 1.0492400 -0.5301340 -0.9452910
+C -0.3408570 -0.5257890 -1.3720050
+H -2.2746451 0.3429020 -1.2937540
+H -1.7562881 0.9715860 1.5042160
+H 0.6147850 0.9633000 2.2337511
+H 2.6108990 0.3275130 0.2061310
+H 1.6206630 -1.4347810 -1.1480941
+H -0.7057880 -1.4272610 -1.8620991
+H 0.6888340 -0.8583850 1.9582880
+H -1.6747741 -0.8502240 1.2317500
+H 1.1145200 1.3781379 -0.0112730
+H -0.9075170 1.3839450 -0.6314470

tools/generate-unit-test-expect/IRC/DA1/DA-30.xyz

+16
+ comment:c
+C -1.2198490 0.4377630 -1.0719630
+C -1.1606380 0.0639210 1.5117370
+C 0.1122490 0.0595510 1.9028480
+C 1.6138850 0.4288900 -0.2019450
+C 1.0513110 -0.5306670 -0.9473650
+C -0.3413760 -0.5262610 -1.3749540
+H -2.2732961 0.3458660 -1.3220230
+H -1.7602940 0.9708420 1.5175180
+H 0.6107460 0.9623270 2.2471089
+H 2.6256149 0.3303200 0.1821090
+H 1.6211160 -1.4357860 -1.1529059
+H -0.7033840 -1.4281070 -1.8666480
+H 0.6856900 -0.8591730 1.9680860
+H -1.6778610 -0.8507500 1.2415040
+H 1.1224580 1.3771050 -0.0141720
+H -0.9125920 1.3827569 -0.6378110

tools/generate-unit-test-expect/IRC/DA1/DA-31.xyz

+16
+ comment:c
+C -1.2205271 0.4402410 -1.0901130
+C -1.1663660 0.0620470 1.5321180
+C 0.1055650 0.0575350 1.9228780
+C 1.6246060 0.4313280 -0.2164960
+C 1.0533201 -0.5311930 -0.9498390
+C -0.3415880 -0.5267180 -1.3782310
+H -2.2714310 0.3487390 -1.3507611
+H -1.7647001 0.9700030 1.5324980
+H 0.6062120 0.9612230 2.2619600
+H 2.6401241 0.3331410 0.1574990
+H 1.6216350 -1.4366390 -1.1583500
+H -0.7006300 -1.4287840 -1.8718120
+H 0.6820970 -0.8600240 1.9792770
+H -1.6813810 -0.8512970 1.2527080
+H 1.1308290 1.3764631 -0.0181050
+H -0.9177450 1.3820730 -0.6454430

tools/generate-unit-test-expect/IRC/DA1/DA-32.xyz

+16
+ comment:c
+C -1.2209580 0.4425210 -1.1079260
+C -1.1722300 0.0603120 1.5525301
+C 0.0989700 0.0556390 1.9430389
+C 1.6348929 0.4336010 -0.2308840
+C 1.0553200 -0.5316950 -0.9527720
+C -0.3414890 -0.5271400 -1.3818810
+H -2.2691081 0.3513160 -1.3795160
+H -1.7694860 0.9691020 1.5489661
+H 0.6012630 0.9600370 2.2781191
+H 2.6542201 0.3358640 0.1326850
+H 1.6222560 -1.4373610 -1.1643580
+H -0.6975950 -1.4293400 -1.8774641
+H 0.6781340 -0.8608890 1.9916530
+H -1.6852720 -0.8518490 1.2651620
+H 1.1395680 1.3761580 -0.0228330
+H -0.9229690 1.3818800 -0.6542530

tools/generate-unit-test-expect/IRC/DA1/DA-33.xyz

+16
+ comment:c
+C -1.2211150 0.4445870 -1.1253721
+C -1.1782300 0.0587370 1.5730220
+C 0.0924270 0.0538710 1.9633490
+C 1.6447150 0.4357010 -0.2451370
+C 1.0573480 -0.5321490 -0.9562240
+C -0.3410980 -0.5275280 -1.3859490
+H -2.2663951 0.3535780 -1.4078400
+H -1.7746480 0.9681820 1.5667580
+H 0.5959710 0.9588020 2.2954340
+H 2.6677380 0.3384260 0.1079840
+H 1.6229870 -1.4379730 -1.1708640
+H -0.6943280 -1.4298691 -1.8834521
+H 0.6738570 -0.8617460 2.0050149
+H -1.6895170 -0.8523870 1.2787750
+H 1.1484700 1.3761170 -0.0283380
+H -0.9276630 1.3820210 -0.6641780

tools/generate-unit-test-expect/IRC/DA1/DA-34.xyz

+16
+ comment:c
+C -1.2209140 0.4464590 -1.1424140
+C -1.1843710 0.0573340 1.5936331
+C 0.0858760 0.0522650 1.9838160
+C 1.6540580 0.4376170 -0.2592710
+C 1.0594300 -0.5325640 -0.9602510
+C -0.3404440 -0.5279290 -1.3904710
+H -2.2633269 0.3556780 -1.4353210
+H -1.7801480 0.9672850 1.5855980
+H 0.5903170 0.9575580 2.3138430
+H 2.6805699 0.3407760 0.0836480
+H 1.6238400 -1.4385200 -1.1778120
+H -0.6909280 -1.4304690 -1.8896660
+H 0.6692940 -0.8625290 2.0191770
+H -1.6940850 -0.8528510 1.2933100
+H 1.1574330 1.3762820 -0.0346150
+H -0.9315940 1.3823810 -0.6749630

tools/generate-unit-test-expect/IRC/DA1/DA-35.xyz

+16
+ comment:c
+C -1.2203660 0.4481350 -1.1590700
+C -1.1906220 0.0561020 1.6144060
+C 0.0793550 0.0508280 2.0044169
+C 1.6628760 0.4393310 -0.2732070
+C 1.0615900 -0.5329300 -0.9649000
+C -0.3395180 -0.5283280 -1.3955200
+H -2.2599659 0.3574320 -1.4618109
+H -1.7859730 0.9664190 1.6055450
+H 0.5842370 0.9563190 2.3334949
+H 2.6926069 0.3427310 0.0599550
+H 1.6248420 -1.4390240 -1.1851190
+H -0.6874790 -1.4311160 -1.8961350
+H 0.6645670 -0.8632000 2.0339439
+H -1.6988790 -0.8531930 1.3084790
+H 1.1665421 1.3767231 -0.0416230
+H -0.9353300 1.3830340 -0.6864390

tools/generate-unit-test-expect/IRC/DA1/DA-36.xyz

+16
+ comment:c
+C -1.2195610 0.4495790 -1.1753700
+C -1.1969310 0.0550350 1.6353830
+C 0.0728790 0.0495600 2.0251269
+C 1.6711870 0.4408480 -0.2868980
+C 1.0638560 -0.5332140 -0.9701870
+C -0.3383220 -0.5286870 -1.4011410
+H -2.2564559 0.3586450 -1.4871600
+H -1.7920901 0.9655610 1.6266040
+H 0.5777750 0.9550570 2.3543839
+H 2.7038081 0.3443340 0.0371740
+H 1.6260490 -1.4394120 -1.1929060
+H -0.6839620 -1.4317950 -1.9028850
+H 0.6597570 -0.8637190 2.0490799
+H -1.7037680 -0.8533690 1.3240620
+H 1.1752940 1.3771009 -0.0488210
+H -0.9387620 1.3839090 -0.6986210

tools/generate-unit-test-expect/IRC/DA1/DA-37.xyz

+16
+ comment:c
+C -1.2184690 0.4507880 -1.1912680
+C -1.2032920 0.0541580 1.6564850
+C 0.0663780 0.0484660 2.0460410
+C 1.6789629 0.4421660 -0.3003360
+C 1.0662560 -0.5334290 -0.9761390
+C -0.3368720 -0.5290330 -1.4073480
+H -2.2528739 0.3594970 -1.5110880
+H -1.7985140 0.9647230 1.6487110
+H 0.5709580 0.9537790 2.3764601
+H 2.7140980 0.3456770 0.0155650
+H 1.6274660 -1.4397330 -1.2010990
+H -0.6803750 -1.4325320 -1.9099470
+H 0.6548690 -0.8640460 2.0644281
+H -1.7086420 -0.8533130 1.3396710
+H 1.1838330 1.3777159 -0.0571230
+H -0.9414330 1.3846260 -0.7108820

tools/generate-unit-test-expect/IRC/DA1/DA-38.xyz

+16
+ comment:c
+C -1.2170120 0.4517790 -1.2065800
+C -1.2097189 0.0534710 1.6776290
+C 0.0597980 0.0475300 2.0672140
+C 1.6862060 0.4433500 -0.3136550
+C 1.0687650 -0.5336610 -0.9826840
+C -0.3351640 -0.5293720 -1.4142270
+H -2.2491860 0.3602520 -1.5334200
+H -1.8052760 0.9638930 1.6717920
+H 0.5637770 0.9524720 2.3997099
+H 2.7233570 0.3466630 -0.0045500
+H 1.6289010 -1.4403380 -1.2089911
+H -0.6767430 -1.4332319 -1.9175650
+H 0.6498890 -0.8641770 2.0799129
+H -1.7134380 -0.8529780 1.3549690
+H 1.1922750 1.3788900 -0.0671950
+H -0.9431230 1.3851620 -0.7230800