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

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

+19
+ comment:c
+C -0.4363910 -0.6317050 -0.7623800
+C -0.4363920 -0.6317050 0.7623790
+C 1.2231530 -0.6352110 1.3631430
+C 1.9451920 -1.7311710 0.6690300
+C 1.9451940 -1.7311710 -0.6690260
+C 1.2231560 -0.6352120 -1.3631409
+H 1.6079960 0.3562410 1.0960640
+H 2.3011220 -2.5885530 1.2353400
+H 2.3011250 -2.5885539 -1.2353340
+H 1.6079980 0.3562400 -1.0960619
+H 1.2040740 -0.7170360 2.4516530
+H 1.2040790 -0.7170390 -2.4516521
+H -0.9824920 -1.4297630 1.2684180
+H -0.9824900 -1.4297640 -1.2684180
+C -0.9307520 0.7460230 -1.1377521
+O -1.1091880 1.1976030 -2.2284961
+C -0.9307530 0.7460240 1.1377510
+O -1.1091880 1.1976039 2.2284939
+O -1.0048310 1.5358120 -0.0000010

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

+19
+ comment:c
+C -0.4158860 -0.6291570 -0.7660090
+C -0.4158870 -0.6291570 0.7660090
+C 1.2043130 -0.6362900 1.3580710
+C 1.9428000 -1.7322590 0.6682130
+C 1.9428010 -1.7322590 -0.6682090
+C 1.2043160 -0.6362910 -1.3580689
+H 1.6063401 0.3516810 1.1003940
+H 2.3184769 -2.5781591 1.2389081
+H 2.3184800 -2.5781600 -1.2389030
+H 1.6063430 0.3516810 -1.1003920
+H 1.1883700 -0.7197480 2.4467890
+H 1.1883750 -0.7197500 -2.4467871
+H -0.9748550 -1.4262249 1.2607290
+H -0.9748530 -1.4262260 -1.2607300
+C -0.9273200 0.7462120 -1.1381680
+O -1.1103170 1.1976260 -2.2281549
+C -0.9273200 0.7462120 1.1381670
+O -1.1103170 1.1976280 2.2281530
+O -1.0075940 1.5340700 -0.0000010

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

+19
+ comment:c
+C -0.3954480 -0.6261600 -0.7689400
+C -0.3954480 -0.6261590 0.7689400
+C 1.1859220 -0.6378120 1.3533080
+C 1.9398730 -1.7331589 0.6675570
+C 1.9398741 -1.7331600 -0.6675530
+C 1.1859241 -0.6378130 -1.3533061
+H 1.6038409 0.3467560 1.1050950
+H 2.3368111 -2.5661950 1.2426480
+H 2.3368139 -2.5661960 -1.2426420
+H 1.6038430 0.3467550 -1.1050940
+H 1.1714350 -0.7232370 2.4420929
+H 1.1714400 -0.7232390 -2.4420910
+H -0.9655940 -1.4228480 1.2524370
+H -0.9655920 -1.4228491 -1.2524379
+C -0.9232820 0.7464430 -1.1385630
+O -1.1115690 1.1975580 -2.2277210
+C -0.9232830 0.7464440 1.1385610
+O -1.1115700 1.1975590 2.2277191
+O -1.0108560 1.5321240 -0.0000010

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

+19
+ comment:c
+C -0.3751890 -0.6225460 -0.7709880
+C -0.3751900 -0.6225450 0.7709880
+C 1.1682090 -0.6398630 1.3490731
+C 1.9362900 -1.7338860 0.6670340
+C 1.9362910 -1.7338860 -0.6670300
+C 1.1682121 -0.6398640 -1.3490710
+H 1.6009560 0.3414310 1.1107320
+H 2.3565340 -2.5522411 1.2464890
+H 2.3565371 -2.5522420 -1.2464840
+H 1.6009580 0.3414300 -1.1107310
+H 1.1530180 -0.7279110 2.4377511
+H 1.1530230 -0.7279130 -2.4377489
+H -0.9549430 -1.4195310 1.2432140
+H -0.9549410 -1.4195319 -1.2432150
+C -0.9184700 0.7467600 -1.1389300
+O -1.1129839 1.1973540 -2.2271669
+C -0.9184700 0.7467610 1.1389281
+O -1.1129839 1.1973560 2.2271650
+O -1.0148360 1.5298851 -0.0000010

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

+19
+ comment:c
+C -0.3553570 -0.6180050 -0.7718530
+C -0.3553580 -0.6180050 0.7718520
+C 1.1516540 -0.6426320 1.3458090
+C 1.9318670 -1.7344630 0.6666220
+C 1.9318680 -1.7344630 -0.6666180
+C 1.1516570 -0.6426330 -1.3458080
+H 1.5984540 0.3355860 1.1183980
+H 2.3783081 -2.5356700 1.2502480
+H 2.3783100 -2.5356710 -1.2502420
+H 1.5984560 0.3355850 -1.1183970
+H 1.1327970 -0.7346090 2.4341259
+H 1.1328020 -0.7346100 -2.4341240
+H -0.9433070 -1.4159950 1.2325810
+H -0.9433060 -1.4159960 -1.2325810
+C -0.9126270 0.7472630 -1.1392390
+O -1.1146179 1.1969330 -2.2264500
+C -0.9126280 0.7472640 1.1392370
+O -1.1146190 1.1969340 2.2264481
+O -1.0199600 1.5272270 -0.0000010

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

+19
+ comment:c
+C -0.3365910 -0.6119660 -0.7711300
+C -0.3365920 -0.6119660 0.7711300
+C 1.1373709 -0.6465200 1.3445621
+C 1.9264280 -1.7349631 0.6663060
+C 1.9264290 -1.7349631 -0.6663020
+C 1.1373730 -0.6465210 -1.3445600
+H 1.5978560 0.3289290 1.1304700
+H 2.4029391 -2.5159161 1.2533470
+H 2.4029410 -2.5159161 -1.2533420
+H 1.5978580 0.3289280 -1.1304680
+H 1.1107010 -0.7451840 2.4320700
+H 1.1107050 -0.7451860 -2.4320681
+H -0.9317270 -1.4114799 1.2200190
+H -0.9317250 -1.4114810 -1.2200201
+C -0.9054800 0.7482180 -1.1394010
+O -1.1165390 1.1961319 -2.2255290
+C -0.9054800 0.7482180 1.1393991
+O -1.1165390 1.1961330 2.2255270
+O -1.0271120 1.5240320 -0.0000010

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

+19
+ comment:c
+C -0.3204130 -0.6037610 -0.7689160
+C -0.3204140 -0.6037610 0.7689150
+C 1.1276730 -0.6522220 1.3475029
+C 1.9205230 -1.7356620 0.6660820
+C 1.9205240 -1.7356631 -0.6660790
+C 1.1276760 -0.6522230 -1.3475010
+H 1.6018410 0.3209540 1.1514280
+H 2.4294651 -2.4948449 1.2542120
+H 2.4294670 -2.4948449 -1.2542070
+H 1.6018430 0.3209530 -1.1514270
+H 1.0885299 -0.7631490 2.4333761
+H 1.0885340 -0.7631510 -2.4333739
+H -0.9228850 -1.4042480 1.2061740
+H -0.9228830 -1.4042490 -1.2061750
+C -0.8974840 0.7502650 -1.1392090
+O -1.1186600 1.1947730 -2.2245481
+C -0.8974840 0.7502660 1.1392070
+O -1.1186600 1.1947740 2.2245460
+O -1.0378960 1.5206740 -0.0000010

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

+19
+ comment:c
+C -0.3081650 -0.5941470 -0.7669930
+C -0.3081660 -0.5941460 0.7669930
+C 1.1241730 -0.6600460 1.3559580
+C 1.9167260 -1.7371210 0.6659600
+C 1.9167269 -1.7371210 -0.6659560
+C 1.1241750 -0.6600470 -1.3559560
+H 1.6111410 0.3116000 1.1837879
+H 2.4510889 -2.4805961 1.2514900
+H 2.4510911 -2.4805961 -1.2514850
+H 1.6111430 0.3115990 -1.1837860
+H 1.0708450 -0.7902520 2.4390891
+H 1.0708489 -0.7902540 -2.4390869
+H -0.9192540 -1.3934740 1.1945570
+H -0.9192520 -1.3934740 -1.1945580
+C -0.8912820 0.7540350 -1.1386800
+O -1.1204370 1.1933600 -2.2242451
+C -0.8912830 0.7540360 1.1386780
+O -1.1204380 1.1933620 2.2242429
+O -1.0531991 1.5187860 -0.0000010

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

+19
+ comment:c
+C -0.2984150 -0.5848970 -0.7662790
+C -0.2984160 -0.5848970 0.7662790
+C 1.1244520 -0.6692040 1.3668370
+C 1.9163730 -1.7395920 0.6659340
+C 1.9163740 -1.7395930 -0.6659300
+C 1.1244550 -0.6692050 -1.3668350
+H 1.6220109 0.3012620 1.2199790
+H 2.4644101 -2.4764719 1.2472039
+H 2.4644120 -2.4764731 -1.2471991
+H 1.6220130 0.3012620 -1.2199770
+H 1.0582540 -0.8213220 2.4464700
+H 1.0582581 -0.8213240 -2.4464681
+H -0.9182640 -1.3819031 1.1860210
+H -0.9182620 -1.3819040 -1.1860220
+C -0.8883230 0.7589310 -1.1383960
+O -1.1214620 1.1931750 -2.2250400
+C -0.8883240 0.7589320 1.1383940
+O -1.1214629 1.1931770 2.2250381
+O -1.0716960 1.5186200 -0.0000010

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

+19
+ comment:c
+C -0.2896280 -0.5763170 -0.7661000
+C -0.2896290 -0.5763160 0.7660990
+C 1.1261359 -0.6787630 1.3771750
+C 1.9180011 -1.7430110 0.6659500
+C 1.9180020 -1.7430110 -0.6659460
+C 1.1261380 -0.6787640 -1.3771729
+H 1.6327360 0.2902480 1.2544460
+H 2.4738021 -2.4772990 1.2432420
+H 2.4738040 -2.4772999 -1.2432380
+H 1.6327380 0.2902470 -1.2544430
+H 1.0484680 -0.8516910 2.4530029
+H 1.0484710 -0.8516920 -2.4530010
+H -0.9174490 -1.3711120 1.1787720
+H -0.9174470 -1.3711129 -1.1787730
+C -0.8872490 0.7640720 -1.1385530
+O -1.1216340 1.1948140 -2.2263291
+C -0.8872500 0.7640730 1.1385510
+O -1.1216350 1.1948160 2.2263269
+O -1.0925230 1.5181850 -0.0000010

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

+19
+ comment:c
+C -0.2814110 -0.5683710 -0.7661120
+C -0.2814120 -0.5683700 0.7661120
+C 1.1282640 -0.6881060 1.3862590
+C 1.9203219 -1.7469730 0.6659650
+C 1.9203230 -1.7469730 -0.6659620
+C 1.1282660 -0.6881060 -1.3862571
+H 1.6430370 0.2790190 1.2861630
+H 2.4819160 -2.4795630 1.2399440
+H 2.4819181 -2.4795630 -1.2399390
+H 1.6430380 0.2790180 -1.2861600
+H 1.0401180 -0.8800790 2.4581490
+H 1.0401210 -0.8800800 -2.4581470
+H -0.9162720 -1.3613020 1.1722300
+H -0.9162700 -1.3613030 -1.1722310
+C -0.8870520 0.7689280 -1.1389700
+O -1.1205380 1.1982830 -2.2275510
+C -0.8870530 0.7689290 1.1389680
+O -1.1205389 1.1982850 2.2275491
+O -1.1154320 1.5160429 -0.0000010

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

+19
+ comment:c
+C -0.2739380 -0.5612730 -0.7662230
+C -0.2739390 -0.5612720 0.7662230
+C 1.1303890 -0.6966920 1.3939559
+C 1.9226440 -1.7510140 0.6659770
+C 1.9226450 -1.7510140 -0.6659740
+C 1.1303910 -0.6966930 -1.3939540
+H 1.6523910 0.2682460 1.3138430
+H 2.4890611 -2.4821069 1.2372510
+H 2.4890630 -2.4821081 -1.2372470
+H 1.6523920 0.2682460 -1.3138410
+H 1.0329970 -0.9052540 2.4620380
+H 1.0330009 -0.9052550 -2.4620359
+H -0.9148490 -1.3527080 1.1663930
+H -0.9148480 -1.3527091 -1.1663940
+C -0.8874250 0.7731420 -1.1394870
+O -1.1173680 1.2033989 -2.2285459
+C -0.8874260 0.7731430 1.1394850
+O -1.1173700 1.2034010 2.2285440
+O -1.1404589 1.5115530 -0.0000010

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

+19
+ comment:c
+C -0.2677880 -0.5555080 -0.7663710
+C -0.2677880 -0.5555070 0.7663710
+C 1.1321670 -0.7037230 1.3999161
+C 1.9244460 -1.7546459 0.6659870
+C 1.9244469 -1.7546459 -0.6659840
+C 1.1321690 -0.7037230 -1.3999140
+H 1.6599870 0.2590900 1.3356470
+H 2.4945331 -2.4845660 1.2352190
+H 2.4945340 -2.4845660 -1.2352140
+H 1.6599890 0.2590900 -1.3356450
+H 1.0274080 -0.9252900 2.4647529
+H 1.0274121 -0.9252910 -2.4647510
+H -0.9134260 -1.3459229 1.1615690
+H -0.9134250 -1.3459240 -1.1615700
+C -0.8883590 0.7762900 -1.1399990
+O -1.1110280 1.2098670 -2.2293279
+C -0.8883600 0.7762910 1.1399980
+O -1.1110300 1.2098690 2.2293260
+O -1.1674581 1.5043740 -0.0000010

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

+19
+ comment:c
+C -0.2637370 -0.5517120 -0.7665020
+C -0.2637380 -0.5517120 0.7665020
+C 1.1331720 -0.7084160 1.4037960
+C 1.9253230 -1.7572480 0.6659960
+C 1.9253240 -1.7572480 -0.6659930
+C 1.1331730 -0.7084170 -1.4037941
+H 1.6647980 0.2528370 1.3500080
+H 2.4976809 -2.4864769 1.2339070
+H 2.4976830 -2.4864769 -1.2339031
+H 1.6647990 0.2528360 -1.3500050
+H 1.0235670 -0.9384470 2.4663939
+H 1.0235699 -0.9384480 -2.4663920
+H -0.9124050 -1.3416830 1.1581550
+H -0.9124030 -1.3416840 -1.1581550
+C -0.8898260 0.7779400 -1.1403850
+O -1.1008000 1.2171860 -2.2298269
+C -0.8898270 0.7779410 1.1403830
+O -1.1008019 1.2171880 2.2298250
+O -1.1952620 1.4946640 -0.0000010

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

+19
+ comment:c
+C -0.2620930 -0.5500880 -0.7665950
+C -0.2620940 -0.5500870 0.7665950
+C 1.1331170 -0.7108550 1.4057350
+C 1.9253190 -1.7585540 0.6660010
+C 1.9253200 -1.7585551 -0.6659980
+C 1.1331180 -0.7108560 -1.4057330
+H 1.6664031 0.2496930 1.3572570
+H 2.4989431 -2.4873390 1.2332420
+H 2.4989450 -2.4873400 -1.2332380
+H 1.6664040 0.2496930 -1.3572550
+H 1.0211720 -0.9450620 2.4671929
+H 1.0211750 -0.9450630 -2.4671910
+H -0.9122480 -1.3400500 1.1562080
+H -0.9122460 -1.3400511 -1.1562080
+C -0.8916260 0.7781270 -1.1405420
+O -1.0872689 1.2248580 -2.2298310
+C -0.8916270 0.7781280 1.1405410
+O -1.0872700 1.2248600 2.2298291
+O -1.2220809 1.4833560 -0.0000010

tools/generate-unit-test-expect/IRC/IRC01/IRC01-01.xyz

+17
+ comment:c
+C 0.5135530 1.3877890 0.5148330
+C -1.4866019 0.7085130 -0.2512970
+C -1.5439570 -0.6709590 -0.2541950
+C 0.4066450 -1.4438080 0.5027420
+C 1.3333710 -0.7662340 -0.2538770
+C 1.3822560 0.6389880 -0.2510390
+H 0.4982730 2.4725690 0.4143800
+H -1.9882680 1.2718010 0.5312310
+H -2.0939031 -1.1899840 0.5268930
+H 0.3148870 -2.5223391 0.3978280
+H 1.8674361 -1.2743100 -1.0537310
+H -1.4401000 -1.2138031 -1.1877390
+H -1.3360960 1.2467620 -1.1817350
+H 0.0824910 -1.0565400 1.4625940
+H 0.2069810 1.0164649 1.4842499
+O 2.1408131 1.1988890 -1.2476190
+H 2.1772211 2.1522031 -1.1045181

tools/generate-unit-test-expect/IRC/IRC01/IRC01-02.xyz

+17
+ comment:c
+C 0.1256760 1.2063119 0.7209510
+C -1.9105290 0.5161080 -0.0584310
+C -1.9681730 -0.8516180 -0.0613290
+C 0.0194360 -1.6371280 0.7076360
+C 0.9270070 -0.9566810 -0.0534580
+C 0.9765470 0.4574730 -0.0486610
+H 0.1006780 2.2901261 0.6171100
+H -2.3860581 1.0860130 0.7352390
+H -2.4914031 -1.3800560 0.7314340
+H -0.0829050 -2.7138269 0.5981950
+H 1.4580530 -1.4597470 -0.8585400
+H -1.8373330 -1.4030950 -0.9861380
+H -1.7328680 1.0598511 -0.9804850
+H -0.3336870 -1.2395040 1.6522430
+H -0.2120270 0.8262500 1.6756730
+O 1.7350680 1.0105240 -1.0486180
+H 1.7707020 1.9647280 -0.9104660

tools/generate-unit-test-expect/IRC/IRC01/IRC01-03.xyz

+17
+ comment:c
+C 0.1432540 1.2123260 0.7279950
+C -1.9291780 0.5116480 -0.0652830
+C -1.9871351 -0.8462160 -0.0681750
+C 0.0376620 -1.6438720 0.7132400
+C 0.9267200 -0.9598570 -0.0530790
+C 0.9767460 0.4625790 -0.0462060
+H 0.1106310 2.2952800 0.6216850
+H -2.3801839 1.0872110 0.7383670
+H -2.4854410 -1.3826180 0.7351110
+H -0.0722870 -2.7191539 0.6000930
+H 1.4557520 -1.4585590 -0.8621900
+H -1.8303910 -1.4053330 -0.9841580
+H -1.7257620 1.0599951 -0.9790240
+H -0.3423970 -1.2372130 1.6428570
+H -0.2242180 0.8240430 1.6675440
+O 1.7350910 1.0090990 -1.0493129
+H 1.7696270 1.9641930 -0.9162310

tools/generate-unit-test-expect/IRC/IRC01/IRC01-04.xyz

+17
+ comment:c
+C 0.1607340 1.2187099 0.7356010
+C -1.9482260 0.5081920 -0.0722200
+C -2.0063310 -0.8417820 -0.0750630
+C 0.0556090 -1.6509050 0.7191500
+C 0.9268680 -0.9626250 -0.0530400
+C 0.9772280 0.4672060 -0.0441250
+H 0.1228130 2.3009861 0.6276000
+H -2.3767800 1.0881521 0.7404020
+H -2.4819851 -1.3845870 0.7375660
+H -0.0591860 -2.7251711 0.6031780
+H 1.4548780 -1.4573420 -0.8652480
+H -1.8253450 -1.4071100 -0.9826540
+H -1.7206759 1.0600140 -0.9780100
+H -0.3490920 -1.2363060 1.6343520
+H -0.2348010 0.8228680 1.6598960
+O 1.7352830 1.0076290 -1.0500810
+H 1.7685210 1.9636290 -0.9223960

tools/generate-unit-test-expect/IRC/IRC01/IRC01-05.xyz

+17
+ comment:c
+C 0.1780110 1.2253840 0.7436790
+C -1.9675230 0.5056170 -0.0792040
+C -2.0257320 -0.8382510 -0.0819630
+C 0.0732940 -1.6581560 0.7252620
+C 0.9274510 -0.9649170 -0.0532510
+C 0.9779670 0.4713670 -0.0423540
+H 0.1373300 2.3072121 0.6347990
+H -2.3762219 1.0888849 0.7412110
+H -2.4814241 -1.3860320 0.7387630
+H -0.0436190 -2.7318289 0.6073230
+H 1.4553670 -1.4558920 -0.8677820
+H -1.8227071 -1.4084520 -0.9818220
+H -1.7179670 1.0598670 -0.9776380
+H -0.3535800 -1.2369150 1.6270370
+H -0.2433690 0.8229500 1.6531790
+O 1.7356540 1.0060900 -1.0509390
+H 1.7673780 1.9630010 -0.9289790