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

tools/generate-unit-test-expect/IRC/IRC08/IRC08-01.xyz

+19
+ comment:c
+C 0.3176570 1.4065480 0.5314030
+C -1.5372490 0.6930380 -0.3198070
+C -1.5986170 -0.6892920 -0.2501210
+C 0.4726530 -1.4465200 0.5703940
+C 1.3166370 -0.6893830 -0.2016790
+C 1.2552280 0.7165280 -0.2089990
+H 0.4239160 -2.5255060 0.4506050
+H 1.9038130 -1.1806780 -0.9752350
+H -1.4415240 -1.2820680 -1.1428280
+H -1.3713779 1.1577350 -1.2854420
+H 0.0817670 -1.0750560 1.5120990
+H 0.0005600 1.0210119 1.4970250
+H 1.8051651 1.2503700 -0.9820380
+H 0.2427870 2.4871399 0.4337900
+H -2.1247461 1.3096991 0.3594430
+C -2.3324039 -1.4286020 0.8079400
+O -2.5300350 -0.7796520 1.9885290
+H -2.1738811 0.1175700 1.9417460
+O -2.7203491 -2.5618820 0.6821750

tools/generate-unit-test-expect/IRC/IRC08/IRC08-02.xyz

+19
+ comment:c
+C 1.1847250 1.9502280 0.0820180
+C -0.6292350 1.2509160 -0.7525370
+C -0.6945220 -0.1442900 -0.6852510
+C 1.3441221 -0.8910310 0.1237760
+C 2.2052431 -0.1342440 -0.6450080
+C 2.1439469 1.2626740 -0.6523280
+H 1.2983090 -1.9704280 0.0049960
+H 2.7971900 -0.6296720 -1.4122660
+H -0.5632020 -0.7285940 -1.5878980
+H -0.4902340 1.7064530 -1.7274270
+H 0.9795650 -0.5254420 1.0787330
+H 0.8988930 1.5749511 1.0623430
+H 2.6984360 1.8006790 -1.4191630
+H 1.1214900 3.0324099 -0.0112260
+H -1.2456470 1.8564680 -0.0880720
+C -1.4432210 -0.8784140 0.3661870
+O -1.6423470 -0.2288350 1.5465070
+H -1.2845020 0.6677810 1.4996980
+O -1.8332320 -2.0111120 0.2402070

tools/generate-unit-test-expect/IRC/IRC08/IRC08-03.xyz

+19
+ comment:c
+C 1.1640790 1.9436550 0.0746980
+C -0.6093920 1.2589051 -0.7436580
+C -0.6783110 -0.1503750 -0.6786660
+C 1.3274000 -0.8863300 0.1190440
+C 2.2061901 -0.1295850 -0.6468880
+C 2.1449771 1.2581691 -0.6542610
+H 1.2871190 -1.9663351 0.0016560
+H 2.8041959 -0.6294260 -1.4065040
+H -0.5735230 -0.7260840 -1.5906390
+H -0.4967260 1.7043999 -1.7274330
+H 0.9910420 -0.5281450 1.0875810
+H 0.9095500 1.5799350 1.0690000
+H 2.7053139 1.8009480 -1.4133240
+H 1.1137930 3.0274839 -0.0138530
+H -1.2547270 1.8520100 -0.0944420
+C -1.4422060 -0.8788450 0.3661690
+O -1.6424561 -0.2285990 1.5462210
+H -1.2832000 0.6675190 1.4997680
+O -1.8339130 -2.0110190 0.2400470

tools/generate-unit-test-expect/IRC/IRC08/IRC08-04.xyz

+19
+ comment:c
+C 1.1436030 1.9373870 0.0675900
+C -0.5898770 1.2671980 -0.7348690
+C -0.6619120 -0.1568450 -0.6720270
+C 1.3103160 -0.8817850 0.1142780
+C 2.2072070 -0.1250280 -0.6489570
+C 2.1460290 1.2538400 -0.6563950
+H 1.2768331 -1.9624820 -0.0015910
+H 2.8123269 -0.6294130 -1.3998260
+H -0.5838820 -0.7233210 -1.5929230
+H -0.5023580 1.7020710 -1.7269289
+H 1.0032750 -0.5318720 1.0961440
+H 0.9199260 1.5856121 1.0747250
+H 2.7131960 1.8016250 -1.4065959
+H 1.1067040 3.0227599 -0.0164490
+H -1.2634940 1.8470070 -0.1011240
+C -1.4413590 -0.8792980 0.3662710
+O -1.6426049 -0.2283890 1.5459270
+H -1.2820320 0.6672680 1.4998300
+O -1.8345680 -2.0109429 0.2399040

tools/generate-unit-test-expect/IRC/IRC08/IRC08-05.xyz

+19
+ comment:c
+C 1.1233701 1.9313270 0.0605810
+C -0.5706360 1.2755220 -0.7261200
+C -0.6451890 -0.1635330 -0.6652790
+C 1.2928550 -0.8772480 0.1093660
+C 2.2082031 -0.1207500 -0.6511190
+C 2.1469660 1.2498550 -0.6586310
+H 1.2667670 -1.9586639 -0.0049730
+H 2.8213761 -0.6296730 -1.3922520
+H -0.5938140 -0.7202370 -1.5946020
+H -0.5066520 1.6994790 -1.7257611
+H 1.0157861 -0.5363200 1.1040190
+H 0.9295840 1.5916810 1.0792840
+H 2.7218020 1.8027290 -1.3990459
+H 1.0996370 3.0180759 -0.0193060
+H -1.2714250 1.8415520 -0.1078810
+C -1.4405830 -0.8797790 0.3665200
+O -1.6427960 -0.2281970 1.5456200
+H -1.2808540 0.6669760 1.4998699
+O -1.8352200 -2.0108490 0.2397520

tools/generate-unit-test-expect/IRC/IRC08/IRC08-06.xyz

+19
+ comment:c
+C 1.1034580 1.9254040 0.0535930
+C -0.5516550 1.2836440 -0.7173830
+C -0.6280020 -0.1703040 -0.6583490
+C 1.2750061 -0.8726010 0.1041870
+C 2.2090809 -0.1168730 -0.6533000
+C 2.1476741 1.2463310 -0.6609060
+H 1.2565330 -1.9547360 -0.0086910
+H 2.8311880 -0.6302510 -1.3837490
+H -0.6028280 -0.7168300 -1.5955160
+H -0.5092690 1.6966680 -1.7238560
+H 1.0280520 -0.5412470 1.1108490
+H 0.9381300 1.5978490 1.0825460
+H 2.7309549 1.8043031 -1.3906600
+H 1.0922440 3.0133359 -0.0226170
+H -1.2780581 1.8357790 -0.1144480
+C -1.4398010 -0.8802870 0.3669310
+O -1.6430380 -0.2280150 1.5452980
+H -1.2796220 0.6666240 1.4998900
+O -1.8358819 -2.0107131 0.2395770

tools/generate-unit-test-expect/IRC/IRC08/IRC08-07.xyz

+19
+ comment:c
+C 1.0839720 1.9196100 0.0465800
+C -0.5329620 1.2913580 -0.7086570
+C -0.6102320 -0.1770660 -0.6511640
+C 1.2567430 -0.8677650 0.0986340
+C 2.2097571 -0.1134600 -0.6554440
+C 2.1480651 1.2433200 -0.6631770
+H 1.2458580 -1.9506000 -0.0128910
+H 2.8416300 -0.6311680 -1.3742660
+H -0.6104510 -0.7131290 -1.5955260
+H -0.5099930 1.6936660 -1.7212070
+H 1.0395740 -0.5464210 1.1163520
+H 0.9453020 1.6038890 1.0844630
+H 2.7405059 1.8063730 -1.3814160
+H 1.0842720 3.0085170 -0.0265200
+H -1.2830420 1.8298490 -0.1205780
+C -1.4389440 -0.8808200 0.3675080
+O -1.6433400 -0.2278400 1.5449610
+H -1.2783160 0.6662010 1.4999011
+O -1.8365639 -2.0105131 0.2393640

tools/generate-unit-test-expect/IRC/IRC08/IRC08-08.xyz

+19
+ comment:c
+C 1.0650530 1.9139620 0.0395450
+C -0.5146230 1.2984940 -0.6999750
+C -0.5918000 -0.1837650 -0.6436570
+C 1.2380440 -0.8626840 0.0926120
+C 2.2101569 -0.1105210 -0.6575090
+C 2.1480870 1.2408260 -0.6654140
+H 1.2345370 -1.9461900 -0.0176920
+H 2.8525641 -0.6324260 -1.3637520
+H -0.6162970 -0.7091990 -1.5945460
+H -0.5087540 1.6904800 -1.7178659
+H 1.0499560 -0.5517140 1.1203860
+H 0.9509510 1.6096600 1.0850720
+H 2.7503221 1.8089401 -1.3712900
+H 1.0755800 3.0036449 -0.0310950
+H -1.2861830 1.8239120 -0.1260540
+C -1.4379420 -0.8813790 0.3682550
+O -1.6437171 -0.2276640 1.5446110
+H -1.2769210 0.6657010 1.4999280
+O -1.8372750 -2.0102301 0.2391020

tools/generate-unit-test-expect/IRC/IRC08/IRC08-09.xyz

+19
+ comment:c
+C 1.0468470 1.9085100 0.0325150
+C -0.4967280 1.3049150 -0.6913890
+C -0.5726640 -0.1903800 -0.6357740
+C 1.2189020 -0.8573250 0.0860520
+C 2.2102120 -0.1080250 -0.6594700
+C 2.1477101 1.2388170 -0.6676020
+H 1.2224160 -1.9414620 -0.0232050
+H 2.8638439 -0.6340140 -1.3521620
+H -0.6200760 -0.7051360 -1.5925380
+H -0.5056170 1.6870900 -1.7139370
+H 1.0589240 -0.5570580 1.1228950
+H 0.9550560 1.6150690 1.0845020
+H 2.7602921 1.8119760 -1.3602660
+H 1.0661290 2.9987819 -0.0363680
+H -1.2874351 1.8180680 -0.1307080
+C -1.4367290 -0.8819650 0.3691690
+O -1.6441801 -0.2274820 1.5442491
+H -1.2754260 0.6651210 1.4999990
+O -1.8380210 -2.0098469 0.2387770

tools/generate-unit-test-expect/IRC/IRC08/IRC08-10.xyz

+19
+ comment:c
+C 1.0295190 1.9033290 0.0255410
+C -0.4793830 1.3105071 -0.6829630
+C -0.5528050 -0.1969160 -0.6274680
+C 1.1993110 -0.8516760 0.0789050
+C 2.2098610 -0.1059190 -0.6613140
+C 2.1469271 1.2372420 -0.6697300
+H 1.2093680 -1.9363900 -0.0295310
+H 2.8753159 -0.6359130 -1.3394580
+H -0.6215630 -0.7010700 -1.5894920
+H -0.5007700 1.6834360 -1.7095600
+H 1.0662870 -0.5623460 1.1238420
+H 0.9577080 1.6200700 1.0829290
+H 2.7703280 1.8154300 -1.3483340
+H 1.0559710 2.9940219 -0.0423200
+H -1.2868800 1.8123560 -0.1344440
+C -1.4352410 -0.8825820 0.3702480
+O -1.6447440 -0.2272860 1.5438780
+H -1.2738190 0.6644570 1.5001500
+O -1.8388090 -2.0093451 0.2383790

tools/generate-unit-test-expect/IRC/IRC08/IRC08-11.xyz

+19
+ comment:c
+C 1.0132380 1.8985090 0.0187020
+C -0.4627170 1.3151571 -0.6747760
+C -0.5322180 -0.2033950 -0.6187030
+C 1.1792660 -0.8457290 0.0711320
+C 2.2090421 -0.1041400 -0.6630360
+C 2.1457570 1.2360500 -0.6717900
+H 1.1952970 -1.9309580 -0.0367540
+H 2.8868251 -0.6380970 -1.3256150
+H -0.6205860 -0.6971510 -1.5854191
+H -0.4944940 1.6794170 -1.7048980
+H 1.0719130 -0.5674820 1.1232290
+H 0.9590750 1.6246840 1.0805590
+H 2.7803791 1.8192310 -1.3354880
+H 1.0452260 2.9894800 -0.0488930
+H -1.2847100 1.8067549 -0.1372240
+C -1.4334120 -0.8832350 0.3714880
+O -1.6454240 -0.2270670 1.5434980
+H -1.2720850 0.6637090 1.5004230
+O -1.8396430 -2.0087061 0.2378940

tools/generate-unit-test-expect/IRC/IRC08/IRC08-12.xyz

+19
+ comment:c
+C 0.9981810 1.8941460 0.0120850
+C -0.4468670 1.3187600 -0.6669100
+C -0.5109250 -0.2098450 -0.6094550
+C 1.1587710 -0.8394820 0.0627140
+C 2.2076869 -0.1026230 -0.6646420
+C 2.1442349 1.2351960 -0.6737780
+H 1.1801330 -1.9251601 -0.0449500
+H 2.8982069 -0.6405370 -1.3106070
+H -0.6170460 -0.6935250 -1.5803460
+H -0.4871260 1.6748850 -1.7001179
+H 1.0757420 -0.5724410 1.1211100
+H 0.9593860 1.6290179 1.0776200
+H 2.7904379 1.8232991 -1.3217150
+H 1.0340650 2.9852750 -0.0560180
+H -1.2812051 1.8011820 -0.1390700
+C -1.4311709 -0.8839380 0.3728920
+O -1.6462359 -0.2268140 1.5431080
+H -1.2702039 0.6628710 1.5008680
+O -1.8405271 -2.0079100 0.2373060

tools/generate-unit-test-expect/IRC/IRC08/IRC08-13.xyz

+19
+ comment:c
+C 0.9845160 1.8903511 0.0057750
+C -0.4319630 1.3212060 -0.6594410
+C -0.4889870 -0.2162880 -0.5997240
+C 1.1378580 -0.8329500 0.0536510
+C 2.2057171 -0.1013030 -0.6661450
+C 2.1424079 1.2346390 -0.6756860
+H 1.1638310 -1.9189980 -0.0542050
+H 2.9093020 -0.6432060 -1.2943850
+H -0.6109360 -0.6903240 -1.5743110
+H -0.4790280 1.6696510 -1.6953800
+H 1.0777650 -0.5772720 1.1175700
+H 0.9589250 1.6332450 1.0743390
+H 2.8005519 1.8275430 -1.3069640
+H 1.0226810 2.9815340 -0.0636450
+H -1.2767020 1.7954770 -0.1400540
+C -1.4284350 -0.8847050 0.3744710
+O -1.6472009 -0.2265140 1.5427051
+H -1.2681370 0.6619360 1.5015490
+O -1.8414660 -2.0069289 0.2365940

tools/generate-unit-test-expect/IRC/IRC08/IRC08-14.xyz

+19
+ comment:c
+C 0.9723910 1.8872610 -0.0001560
+C -0.4180950 1.3223780 -0.6524160
+C -0.4665210 -0.2227410 -0.5895290
+C 1.1166151 -0.8261770 0.0439690
+C 2.2030270 -0.1001190 -0.6675690
+C 2.1403229 1.2343520 -0.6775030
+H 1.1463710 -1.9125010 -0.0646340
+H 2.9199519 -0.6460820 -1.2768511
+H -0.6023510 -0.6876690 -1.5673701
+H -0.4705400 1.6634750 -1.6908180
+H 1.0780070 -0.5820660 1.1127080
+H 0.9580260 1.6376150 1.0709280
+H 2.8108380 1.8318540 -1.2911190
+H 1.0112600 2.9783940 -0.0717770
+H -1.2715520 1.7894059 -0.1402900
+C -1.4251020 -0.8855630 0.3762470
+O -1.6483459 -0.2261490 1.5422790
+H -1.2658240 0.6608820 1.5025491
+O -1.8424680 -2.0057290 0.2357290

tools/generate-unit-test-expect/IRC/IRC08/IRC08-15.xyz

+19
+ comment:c
+C 0.9619020 1.8850230 -0.0056730
+C -0.4053000 1.3221350 -0.6458440
+C -0.4437190 -0.2291980 -0.5789170
+C 1.0952110 -0.8192520 0.0337180
+C 2.1994720 -0.0990090 -0.6689480
+C 2.1380279 1.2343270 -0.6792100
+H 1.1277620 -1.9057250 -0.0764110
+H 2.9300101 -0.6491590 -1.2578410
+H -0.5914880 -0.6856670 -1.5595880
+H -0.4619640 1.6560550 -1.6865220
+H 1.0765580 -0.5869620 1.1066459
+H 0.9570600 1.6424850 1.0675740
+H 2.8215179 1.8361050 -1.2739600
+H 0.9999500 2.9760051 -0.0805070
+H -1.2660919 1.7826540 -0.1399210
+C -1.4210430 -0.8865400 0.3782630
+O -1.6497101 -0.2256950 1.5418160
+H -1.2631620 0.6596750 1.5039880
+O -1.8435450 -2.0042591 0.2346630

tools/generate-unit-test-expect/IRC/IRC08/IRC08-16.xyz

+19
+ comment:c
+C 0.9530870 1.8838100 -0.0107950
+C -0.3935400 1.3202810 -0.6396700
+C -0.4208900 -0.2356150 -0.5679590
+C 1.0739360 -0.8123400 0.0229770
+C 2.1948431 -0.0979000 -0.6703380
+C 2.1355720 1.2345840 -0.6807750
+H 1.1080700 -1.8987870 -0.0898190
+H 2.9393449 -0.6524310 -1.2370650
+H -0.5786660 -0.6844240 -1.5510410
+H -0.4535270 1.6469719 -1.6825280
+H 1.0736220 -0.5922210 1.0995409
+H 0.9564390 1.6483970 1.0644190
+H 2.8329880 1.8401361 -1.2550640
+H 0.9888000 2.9745269 -0.0901090
+H -1.2606170 1.7747999 -0.1391000
+C -1.4160690 -0.8876810 0.3806010
+O -1.6513580 -0.2251130 1.5412951
+H -1.2599640 0.6582380 1.5060610
+O -1.8447160 -2.0024331 0.2333190

tools/generate-unit-test-expect/IRC/IRC08/IRC08-17.xyz

+19
+ comment:c
+C 0.9459550 1.8839020 -0.0156430
+C -0.3826760 1.3164790 -0.6337370
+C -0.3985720 -0.2419040 -0.5567560
+C 1.0533119 -0.8058010 0.0118570
+C 2.1887939 -0.0966830 -0.6718290
+C 2.1329889 1.2351919 -0.6821210
+H 1.0875340 -1.8919590 -0.1053730
+H 2.9478350 -0.6558420 -1.2140059
+H -0.5644400 -0.6840440 -1.5417989
+H -0.4453630 1.6355810 -1.6787800
+H 1.0696011 -0.5984160 1.0916110
+H 0.9566680 1.6563300 1.0615530
+H 2.8459430 1.8437160 -1.2335960
+H 0.9776710 2.9741931 -0.1012780
+H -1.2553610 1.7652510 -0.1379750
+C -1.4098860 -0.8890390 0.3834220
+O -1.6534131 -0.2243310 1.5406820
+H -1.2558470 0.6564120 1.5091350
+O -1.8460140 -2.0000899 0.2315430

tools/generate-unit-test-expect/IRC/IRC08/IRC08-18.xyz

+19
+ comment:c
+C 0.9405340 1.8859071 -0.0205290
+C -0.3725070 1.3100820 -0.6277220
+C -0.3778850 -0.2479280 -0.5454840
+C 1.0344959 -0.8005450 0.0005590
+C 2.1807671 -0.0951560 -0.6735930
+C 2.1303451 1.2363350 -0.6830150
+H 1.0670990 -1.8859770 -0.1241000
+H 2.9553530 -0.6590400 -1.1879110
+H -0.5501220 -0.6846740 -1.5319400
+H -0.4375370 1.6207980 -1.6750730
+H 1.0654550 -0.6069440 1.0832070
+H 0.9584900 1.6684650 1.0590070
+H 2.8616221 1.8464080 -1.2079580
+H 0.9660720 2.9754641 -0.1157960
+H -1.2505111 1.7531450 -0.1366650
+C -1.4020430 -0.8906640 0.3870600
+O -1.6561379 -0.2231900 1.5399420
+H -1.2499070 0.6537950 1.5140409
+O -1.8475050 -1.9968960 0.2289990

tools/generate-unit-test-expect/IRC/IRC08/IRC08-19.xyz

+19
+ comment:c
+C 0.9369690 1.8912480 -0.0262090
+C -0.3632510 1.3002220 -0.6211210
+C -0.3616220 -0.2537250 -0.5346430
+C 1.0206280 -0.7992500 -0.0103660
+C 2.1704941 -0.0928770 -0.6759230
+C 2.1279850 1.2384560 -0.6825950
+H 1.0508940 -1.8831640 -0.1477200
+H 2.9618831 -0.6602700 -1.1595250
+H -0.5398230 -0.6866790 -1.5216590
+H -0.4305520 1.6014600 -1.6709690
+H 1.0640470 -0.6216320 1.0751160
+H 0.9629100 1.6903000 1.0567250
+H 2.8815379 1.8472860 -1.1762691
+H 0.9531090 2.9793141 -0.1382890
+H -1.2464200 1.7378420 -0.1351040
+C -1.3924520 -0.8923910 0.3921270
+O -1.6600990 -0.2213340 1.5392010
+H -1.2398670 0.6492940 1.5227441
+O -1.8493260 -1.9922450 0.2249650

tools/generate-unit-test-expect/IRC/IRC08/IRC08-20.xyz

+19
+ comment:c
+C 0.9348940 1.9012440 -0.0338300
+C -0.3570700 1.2888740 -0.6142850
+C -0.3531070 -0.2601920 -0.5252580
+C 1.0169820 -0.8063960 -0.0203040
+C 2.1622250 -0.0894520 -0.6784680
+C 2.1272299 1.2418931 -0.6788700
+H 1.0481130 -1.8876131 -0.1771620
+H 2.9685590 -0.6549500 -1.1388479
+H -0.5401960 -0.6906010 -1.5116620
+H -0.4277910 1.5809720 -1.6663899
+H 1.0706390 -0.6487670 1.0681520
+H 0.9681680 1.7286080 1.0540820
+H 2.9018450 1.8464720 -1.1441979
+H 0.9398190 2.9861839 -0.1742300
+H -1.2440140 1.7223730 -0.1321160
+C -1.3847260 -0.8933200 0.3985170
+O -1.6657220 -0.2185750 1.5395590
+H -1.2235160 0.6413130 1.5370340
+O -1.8522290 -1.9863540 0.2193250