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

tools/generate-unit-test-expect/IRC/IRC05/IRC05-07.xyz

+17
+ comment:c
+C 1.0418820 1.0883100 0.1393000
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+H 0.6674210 -1.3435040 1.1861640
+H 0.8254270 0.7930480 1.1629250
+H 2.5590129 0.7745050 -1.3858870
+H 1.0444840 2.1673701 -0.0056220
+C -1.6997139 0.9104760 0.5589680
+N -2.2339871 1.3894050 1.4714390

tools/generate-unit-test-expect/IRC/IRC05/IRC05-08.xyz

+17
+ comment:c
+C 1.0229770 1.0830970 0.1344600
+C -0.9038640 0.3473000 -0.5023450
+C -0.7833000 -1.1345640 -0.5590710
+C 0.7671860 -1.6924020 0.1522930
+C 1.8452600 -1.0602160 -0.5999230
+C 1.9398770 0.2903350 -0.6333750
+H -1.5299990 -1.6507530 0.0489080
+H 0.7759900 -2.7843230 0.1250530
+H 2.4160681 -1.6601880 -1.3059109
+H -0.7975320 -1.5221510 -1.5791490
+H -0.9915380 0.8807250 -1.4458610
+H 0.6725300 -1.3486910 1.1864730
+H 0.8367950 0.7978170 1.1678081
+H 2.5699871 0.7757850 -1.3760220
+H 1.0307920 2.1626079 -0.0102820
+C -1.6987680 0.9109220 0.5593030
+N -2.2348320 1.3889470 1.4709510

tools/generate-unit-test-expect/IRC/IRC05/IRC05-09.xyz

+17
+ comment:c
+C 1.0032550 1.0774930 0.1290640
+C -0.8839780 0.3546240 -0.4953200
+C -0.7664120 -1.1403220 -0.5510150
+C 0.7498240 -1.6875530 0.1456570
+C 1.8449000 -1.0582761 -0.6022020
+C 1.9399080 0.2876160 -0.6351930
+H -1.5325780 -1.6444710 0.0441360
+H 0.7677100 -2.7799640 0.1206070
+H 2.4261630 -1.6627851 -1.2955840
+H -0.7942800 -1.5190420 -1.5750450
+H -0.9984440 0.8744180 -1.4446861
+H 0.6763130 -1.3536980 1.1858180
+H 0.8468880 0.8027190 1.1712450
+H 2.5814159 0.7774520 -1.3650030
+H 1.0160151 2.1574521 -0.0156400
+C -1.6975350 0.9113750 0.5597750
+N -2.2357800 1.3884410 1.4703770

tools/generate-unit-test-expect/IRC/IRC05/IRC05-10.xyz

+17
+ comment:c
+C 0.9826730 1.0714670 0.1230540
+C -0.8631630 0.3619760 -0.4878620
+C -0.7504440 -1.1451520 -0.5432630
+C 0.7337060 -1.6831380 0.1392550
+C 1.8441920 -1.0567811 -0.6044160
+C 1.9394970 0.2852840 -0.6368890
+H -1.5336320 -1.6381090 0.0402050
+H 0.7589060 -2.7758830 0.1155380
+H 2.4364359 -1.6657630 -1.2843820
+H -0.7894940 -1.5155760 -1.5707170
+H -1.0024220 0.8683450 -1.4423110
+H 0.6788880 -1.3584530 1.1843880
+H 0.8554240 0.8075890 1.1731360
+H 2.5930920 0.7795020 -1.3527960
+H 1.0000290 2.1518631 -0.0217790
+C -1.6959341 0.9118430 0.5603880
+N -2.2368419 1.3878740 1.4696940

tools/generate-unit-test-expect/IRC/IRC05/IRC05-11.xyz

+17
+ comment:c
+C 0.9612290 1.0649990 0.1164000
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+C 0.7190560 -1.6792660 0.1331900
+C 1.8431799 -1.0556840 -0.6065510
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+H -1.5333910 -1.6316251 0.0371560
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+H 0.6804530 -1.3629630 1.1824020
+H 0.8621980 0.8123490 1.1734490
+H 2.6047740 0.7819300 -1.3394049
+H 0.9827610 2.1458139 -0.0287480
+C -1.6938781 0.9123390 0.5611450
+N -2.2380290 1.3872300 1.4688760

tools/generate-unit-test-expect/IRC/IRC05/IRC05-12.xyz

+17
+ comment:c
+C 0.9389770 1.0580870 0.1091110
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+C -0.7219110 -1.1515880 -0.5290890
+C 0.7060670 -1.6760440 0.1275620
+C 1.8419271 -1.0549380 -0.6085920
+C 1.9370110 0.2815870 -0.6398600
+H -1.5321600 -1.6249321 0.0349640
+H 0.7405340 -2.7691190 0.1039230
+H 2.4573081 -1.6724941 -1.2595381
+H -0.7768760 -1.5071380 -1.5621220
+H -1.0005130 0.8579670 -1.4341000
+H 0.6812790 -1.3673160 1.1800940
+H 0.8670730 0.8170130 1.1722270
+H 2.6161830 0.7847360 -1.3248780
+H 0.9641930 2.1392889 -0.0365890
+C -1.6912850 0.9128880 0.5620490
+N -2.2393489 1.3864890 1.4678950

tools/generate-unit-test-expect/IRC/IRC05/IRC05-13.xyz

+17
+ comment:c
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+C 0.6948630 -1.6735690 0.1224440
+C 1.8405120 -1.0545011 -0.6105210
+C 1.9347610 0.2801120 -0.6411340
+H -1.5302790 -1.6179020 0.0335510
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+H 2.4678950 -1.6759980 -1.2460160
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+H 0.6816840 -1.3716530 1.1776850
+H 0.8699710 0.8216140 1.1695640
+H 2.6270311 0.7879270 -1.3092940
+H 0.9443720 2.1322949 -0.0453330
+C -1.6880690 0.9135210 0.5631070
+N -2.2408111 1.3856320 1.4667220

tools/generate-unit-test-expect/IRC/IRC05/IRC05-14.xyz

+17
+ comment:c
+C 0.8925660 1.0430890 0.0928480
+C -0.7724320 0.3915370 -0.4535740
+C -0.6985970 -1.1533080 -0.5171650
+C 0.6854770 -1.6719310 0.1178680
+C 1.8390170 -1.0543410 -0.6123140
+C 1.9317110 0.2788130 -0.6422830
+H -1.5280690 -1.6103690 0.0328050
+H 0.7228120 -2.7650440 0.0910110
+H 2.4786651 -1.6794070 -1.2318100
+H -0.7630290 -1.4958431 -1.5545900
+H -0.9855360 0.8513490 -1.4219490
+H 0.6819940 -1.3761719 1.1753510
+H 0.8708970 0.8261740 1.1655910
+H 2.6370399 0.7915040 -1.2927361
+H 0.9234080 2.1248779 -0.0549990
+C -1.6841390 0.9142820 0.5643310
+N -2.2424250 1.3846350 1.4653200

tools/generate-unit-test-expect/IRC/IRC05/IRC05-15.xyz

+17
+ comment:c
+C 0.8687870 1.0351690 0.0840680
+C -0.7488320 0.3988610 -0.4441270
+C -0.6888350 -1.1523610 -0.5120420
+C 0.6778310 -1.6711880 0.1138080
+C 1.8375210 -1.0544360 -0.6139490
+C 1.9277509 0.2776390 -0.6433330
+H -1.5257800 -1.6021410 0.0326040
+H 0.7146700 -2.7642479 0.0841610
+H 2.4897740 -1.6825730 -1.2168800
+H -0.7565080 -1.4887800 -1.5513960
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+H 0.6825120 -1.3811270 1.1732130
+H 0.8699440 0.8307340 1.1604710
+H 2.6459680 0.7954770 -1.2752430
+H 0.9014270 2.1171000 -0.0656120
+C -1.6793790 0.9152230 0.5657410
+N -2.2442110 1.3834670 1.4636420

tools/generate-unit-test-expect/IRC/IRC05/IRC05-16.xyz

+17
+ comment:c
+C 0.8449480 1.0271300 0.0750130
+C -0.7254150 0.4060420 -0.4345110
+C -0.6801050 -1.1502120 -0.5073540
+C 0.6717700 -1.6713860 0.1101790
+C 1.8360910 -1.0547780 -0.6153920
+C 1.9227290 0.2765390 -0.6443230
+H -1.5235680 -1.5930040 0.0328420
+H 0.7070600 -2.7643540 0.0768880
+H 2.5014911 -1.6853440 -1.2010610
+H -0.7504990 -1.4805560 -1.5485460
+H -0.9598790 0.8492060 -1.4070450
+H 0.6835130 -1.3868721 1.1713350
+H 0.8672670 0.8354040 1.1543950
+H 2.6536040 0.7998700 -1.2567670
+H 0.8785440 2.1090441 -0.0772390
+C -1.6736230 0.9164190 0.5673840
+N -2.2462111 1.3820770 1.4616170

tools/generate-unit-test-expect/IRC/IRC05/IRC05-17.xyz

+17
+ comment:c
+C 0.8213640 1.0191669 0.0658100
+C -0.7025670 0.4129610 -0.4248340
+C -0.6721410 -1.1468070 -0.5029320
+C 0.6671210 -1.6726249 0.1068410
+C 1.8347780 -1.0553800 -0.6165950
+C 1.9164000 0.2754530 -0.6453080
+H -1.5214810 -1.5827121 0.0334510
+H 0.6998440 -2.7654519 0.0688150
+H 2.5142591 -1.6875370 -1.1839650
+H -0.7450390 -1.4709270 -1.5459280
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+H 0.6852650 -1.3939559 1.1697360
+H 0.8630730 0.8404090 1.1475790
+H 2.6597490 0.8047250 -1.2371180
+H 0.8548720 2.1008420 -0.0900510
+C -1.6666020 0.9179790 0.5693490
+N -2.2485111 1.3803880 1.4591240

tools/generate-unit-test-expect/IRC/IRC05/IRC05-18.xyz

+17
+ comment:c
+C 0.7985380 1.0116470 0.0566050
+C -0.6808860 0.4194230 -0.4152430
+C -0.6646290 -1.1419910 -0.4985310
+C 0.6637390 -1.6751480 0.1035800
+C 1.8336340 -1.0562900 -0.6174510
+C 1.9083520 0.2743010 -0.6463770
+H -1.5194550 -1.5709850 0.0344340
+H 0.6927110 -2.7677541 0.0591180
+H 2.5288129 -1.6888590 -1.1648440
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+H -0.9280580 0.8508700 -1.3906380
+H 0.6881020 -1.4033960 1.1684150
+H 0.8576770 0.8462430 1.1402690
+H 2.6641490 0.8100660 -1.2159510
+H 0.8306460 2.0927620 -0.1044040
+C -1.6578430 0.9200850 0.5718200
+N -2.2512960 1.3782550 1.4559470

tools/generate-unit-test-expect/IRC/IRC05/IRC05-19.xyz

+17
+ comment:c
+C 0.7775530 1.0054120 0.0476220
+C -0.6615620 0.4251010 -0.4060180
+C -0.6572630 -1.1354769 -0.4937680
+C 0.6615850 -1.6795321 0.1000370
+C 1.8327510 -1.0576150 -0.6176740
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+H -1.5172980 -1.5576390 0.0359340
+H 0.6850890 -2.7717531 0.0459400
+H 2.5463171 -1.6887320 -1.1424400
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+H -0.9126390 0.8525340 -1.3823200
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+H 0.8517670 0.8540370 1.1328180
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+H 0.8067600 2.0854759 -0.1209650
+C -1.6465430 0.9230720 0.5751940
+N -2.2549901 1.3754200 1.4516881

tools/generate-unit-test-expect/IRC/IRC05/IRC05-20.xyz

+17
+ comment:c
+C 0.7610420 1.0025580 0.0392250
+C -0.6470310 0.4296780 -0.3977940
+C -0.6500960 -1.1272840 -0.4880900
+C 0.6607900 -1.6869950 0.0955450
+C 1.8324050 -1.0595020 -0.6164650
+C 1.8849699 0.2711840 -0.6495230
+H -1.5147110 -1.5434990 0.0384930
+H 0.6763000 -2.7783880 0.0251570
+H 2.5677559 -1.6861190 -1.1157010
+H -0.7318120 -1.4300170 -1.5366580
+H -0.9021510 0.8540820 -1.3743950
+H 0.6990500 -1.4405850 1.1666830
+H 0.8472960 0.8660830 1.1257520
+H 2.6660321 0.8201930 -1.1697201
+H 0.7866680 2.0808370 -0.1406050
+C -1.6319450 0.9274400 0.5802800
+N -2.2606399 1.3715400 1.4458380

tools/generate-unit-test-expect/IRC/IRC05/IRC05-21.xyz

+17
+ comment:c
+C 0.7529600 1.0060821 0.0310410
+C -0.6392610 0.4339160 -0.3910130
+C -0.6444510 -1.1193770 -0.4812040
+C 0.6612310 -1.6985940 0.0891970
+C 1.8332410 -1.0618750 -0.6125410
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+H -1.5117310 -1.5317430 0.0437580
+H 0.6672920 -2.7880900 -0.0080000
+H 2.5900149 -1.6811870 -1.0881380
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+H -0.9020880 0.8551860 -1.3669569
+H 0.7065100 -1.4779520 1.1658870
+H 0.8481750 0.8849770 1.1187850
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+H 0.7772610 2.0817759 -0.1636890
+C -1.6165390 0.9330910 0.5879430
+N -2.2702651 1.3668860 1.4390100

tools/generate-unit-test-expect/IRC/IRC05/IRC05-22.xyz

+17
+ comment:c
+C 0.7535550 1.0145971 0.0211540
+C -0.6351900 0.4388630 -0.3839210
+C -0.6417740 -1.1137710 -0.4735960
+C 0.6618280 -1.7117970 0.0809290
+C 1.8356580 -1.0645940 -0.6070900
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+H 0.7787530 2.0869050 -0.1916400
+C -1.6068850 0.9384190 0.5974280
+N -2.2850170 1.3626310 1.4335370

tools/generate-unit-test-expect/IRC/IRC05/IRC05-23.xyz

+17
+ comment:c
+C 0.7588870 1.0238380 0.0100130
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+C 0.6620640 -1.7227440 0.0718490
+C 1.8388050 -1.0680050 -0.6036280
+C 1.8709710 0.2623180 -0.6568870
+H -1.5058720 -1.5162400 0.0678220
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+H 2.6185620 -1.6789230 -1.0523649
+H -0.7487600 -1.3949720 -1.5164280
+H -0.9163250 0.8573750 -1.3487750
+H 0.7171280 -1.5634040 1.1588780
+H 0.8703950 0.9424280 1.1000000
+H 2.6784239 0.8038620 -1.1434000
+H 0.7850240 2.0916550 -0.2246970
+C -1.6030160 0.9426050 0.6072200
+N -2.3029611 1.3585210 1.4293640

tools/generate-unit-test-expect/IRC/IRC05/IRC05-24.xyz

+17
+ comment:c
+C 0.7662140 1.0324600 -0.0008380
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+C 1.8414270 -1.0720609 -0.6031010
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+C -1.6008511 0.9464040 0.6168640
+N -2.3224111 1.3531790 1.4248930

tools/generate-unit-test-expect/IRC/IRC05/IRC05-25.xyz

+17
+ comment:c
+C 0.7752800 1.0397090 -0.0092570
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-26.xyz

+17
+ comment:c
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