17
 C2MePh.xyz   Energy = -347.47305
 C    0.0003833   -0.0010163    1.0146188
 C    0.0006555   -0.0010196    2.2305864
 C    0.0002048   -0.0006912   -0.4186081
 C   -0.0000395    0.0001989   -3.2375169
 C   -0.0080793    1.2127738   -1.1390143
 C    0.0082693   -1.2136996   -1.1397775
 C    0.0081339   -1.2093027   -2.5346944
 C   -0.0081424    1.2092556   -2.5339392
 H   -0.0145564    2.1564970   -0.5895489
 H    0.0146505   -2.1578103   -0.5909764
 H    0.0144986   -2.1578041   -3.0780599
 H   -0.0146722    2.1580926   -3.0767160
 H   -0.0001444    0.0005442   -4.3304497
 C    0.0000527   -0.0000833    3.6889998
 H    0.7255437    0.7277826    4.0893896
 H    0.2659369   -0.9921039    4.0900507
 H   -0.9926950    0.2663861    4.0896561
60
 CCNAu_AuCCN.xyz   Energy = -1688.90003
 H   -0.5977427    0.2077469   -0.1099346
 C   -0.5994286   -0.0107926    0.9615711
 C   -0.5934769   -0.5524065    3.7063646
 C   -0.4322383   -1.3324796    1.3973539
 C   -0.7621954    1.0336104    1.8774908
 C   -0.7574020    0.7643762    3.2464020
 C   -0.4346310   -1.6071769    2.8062585
 H   -0.8883138    2.0584868    1.5183460
 H   -0.8778205    1.5767911    3.9683554
 H   -0.5828741   -0.7462267    4.7805179
 C   -0.2390812   -2.4938273    0.4927305
 C    0.1508936   -4.9718016   -0.8400255
 C   -0.2024125   -2.5443596   -0.9093630
 C   -0.0713961   -3.6957826    1.1868831
 C    0.1165416   -4.9305084    0.5715887
 C   -0.0069526   -3.7800520   -1.5552120
 H   -0.3228156   -1.6416654   -1.5160270
 H    0.0206864   -3.8086695   -2.6476417
 H    0.2972426   -5.9072531   -1.3876270
 C    0.2597463   -6.0719500    1.5026088
 C    0.5223345   -8.0927724    3.3981048
 C    0.4672251   -7.3998775    1.0932132
 N    0.1820498   -5.7838060    2.8409982
 C    0.3135765   -6.7598224    3.7489453
 C    0.5974940   -8.4123377    2.0401637
 H    0.5277901   -7.6275438    0.0284672
 H    0.2514389   -6.4510507    4.7949351
 H    0.7595499   -9.4448697    1.7203237
 H    0.6234859   -8.8523569    4.1749996
Au   -0.1613309   -3.5887463    3.2495686
 H    3.4418172   -3.0979705    9.3196308
 C    3.2331771   -3.1489364    8.2473470
 C    2.7149378   -3.2657737    5.5003622
 C    1.9068949   -3.2523016    7.8056643
 C    4.2934920   -3.1044070    7.3362428
 C    4.0356700   -3.1611061    5.9662235
 C    1.6454695   -3.3158000    6.3957117
 H    5.3211255   -3.0212175    7.7000106
 H    4.8593881   -3.1211027    5.2481514
 H    2.5272011   -3.3004398    4.4254876
 C    0.7257437   -3.2941707    8.7044328
 C   -1.7870918   -3.4061733   10.0245077
 C    0.6612202   -3.2570443   10.1059200
 C   -0.4815129   -3.3815939    8.0045951
 C   -1.7321711   -3.4430470    8.6134038
 C   -0.5919426   -3.3123956   10.7454126
 H    1.5661334   -3.1849687   10.7169869
 H   -0.6315234   -3.2818774   11.8374547
 H   -2.7355826   -3.4485087   10.5676413
 C   -2.8733836   -3.5409965    7.6760112
 C   -4.8926666   -3.7122538    5.7678200
 C   -4.2182249   -3.6080199    8.0768006
 N   -2.5670576   -3.5650421    6.3394661
 C   -3.5429986   -3.6443448    5.4254169
 C   -5.2295250   -3.6946376    7.1235427
 H   -4.4607399   -3.5895723    9.1398819
 H   -3.2202165   -3.6500010    4.3817173
 H   -6.2753734   -3.7462339    7.4369960
 H   -5.6518287   -3.7753696    4.9864868
Au   -0.3477222   -3.4503277    5.9426738
50
 CCNAuCHNXyl_copl.xyz   Energy = -1247.88088
 H   -0.0396813    0.4084826   -0.0870373
 C    0.0007568    0.1855412    0.9825755
 C    0.1050606   -0.3669594    3.7269541
 C    0.0133156   -1.1471059    1.4136807
 C    0.0401939    1.2359466    1.9064231
 C    0.0919914    0.9627044    3.2736687
 C    0.0668810   -1.4179487    2.8167850
 H    0.0304634    2.2705107    1.5537849
 H    0.1226510    1.7812994    3.9977415
 H    0.1453719   -0.5633174    4.8007815
 C   -0.0235112   -2.3329231    0.5272075
 C   -0.0815035   -4.8483747   -0.7795736
 C   -0.0845271   -2.4003865   -0.8726739
 C    0.0078651   -3.5386428    1.2390045
 C   -0.0192995   -4.7935012    0.6285214
 C   -0.1128102   -3.6545560   -1.5073377
 H   -0.1114281   -1.4928615   -1.4822615
 H   -0.1609005   -3.6976686   -2.5983407
 H   -0.1061096   -5.8016431   -1.3140228
 C    0.0232455   -5.9407500    1.5606918
 C    0.1232512   -7.9384570    3.4922918
 C    0.0120666   -7.2884307    1.1734915
 N    0.0802412   -5.6263345    2.8911663
 C    0.1307381   -6.5832340    3.8249044
 C    0.0616101   -8.2900112    2.1423301
 H   -0.0344063   -7.5442115    0.1144049
 H    0.1792797   -6.2156971    4.8587372
 H    0.0533057   -9.3409872    1.8420492
 H    0.1654730   -8.6922121    4.2802456
Au    0.0846707   -3.4225493    3.2678804
 C    0.1550548   -3.3202290    5.3745858
 H    0.1393796   -2.3339560    5.8955332
 N    0.2150345   -4.3727127    6.0953688
 C    0.2879841   -4.3287413    7.5080457
 C    0.4319295   -4.3948871   10.3040177
 C    1.5198939   -4.0572334    8.1477498
 C   -0.8666307   -4.6501578    8.2589918
 C   -0.7741516   -4.6695110    9.6564076
 C    1.5668417   -4.0977094    9.5485811
 H   -1.6661229   -4.9091132   10.2427511
 H    2.5169791   -3.8932847   10.0509026
 H    0.4885994   -4.4195730   11.3951680
 C    2.7614101   -3.7538253    7.3428804
 H    2.6996697   -2.7770799    6.8349777
 H    2.9210357   -4.5055129    6.5523433
 H    3.6517989   -3.7360398    7.9885332
 C   -2.1647133   -4.9635738    7.5576020
 H   -2.5458980   -4.0970494    6.9913719
 H   -2.9406457   -5.2656293    8.2762803
 H   -2.0354899   -5.7769549    6.8238426
50
 CCNAuCHNXyl.xyz   Energy = -1247.88100
 H    1.0115232    0.2186272    0.1381872
 C    0.8713364   -0.0386029    1.1915514
 C    0.5175859   -0.6797736    3.8956733
 C    0.5180664   -1.3469702    1.5454440
 C    1.0473005    0.9441929    2.1720857
 C    0.8713483    0.6267787    3.5192909
 C    0.3402407   -1.6635437    2.9286602
 H    1.3227814    1.9607005    1.8794217
 H    1.0082211    1.3925113    4.2875334
 H    0.3851288   -0.9114099    4.9550406
 C    0.3070828   -2.4622189    0.5941939
 C   -0.1839321   -4.8507094   -0.8522746
 C    0.4044419   -2.4732874   -0.8052664
 C   -0.0368102   -3.6589954    1.2350443
 C   -0.2845490   -4.8521085    0.5546486
 C    0.1579342   -3.6646748   -1.5096922
 H    0.6695189   -1.5695674   -1.3610999
 H    0.2359289   -3.6639732   -2.5998149
 H   -0.3665294   -5.7546295   -1.4391396
 C   -0.6302632   -6.0018709    1.4180315
 C   -1.2573225   -8.0172178    3.2276879
 C   -0.9189242   -7.2931438    0.9534887
 N   -0.6612926   -5.7505506    2.7625004
 C   -0.9625698   -6.7163808    3.6379734
 C   -1.2332640   -8.3037783    1.8612752
 H   -0.8957472   -7.4977463   -0.1173849
 H   -0.9586565   -6.4021701    4.6902232
 H   -1.4585396   -9.3108486    1.5010237
 H   -1.4989133   -8.7798754    3.9697996
Au   -0.1705493   -3.6252629    3.2640971
 C   -0.3163573   -3.6082142    5.3691528
 H   -0.1262945   -2.6724631    5.9461268
 N   -0.6275117   -4.6583421    6.0250512
 C   -0.7459083   -4.6768029    7.4352258
 C   -1.0198128   -4.8696670   10.2148149
 C    0.3638782   -5.0687274    8.2186203
 C   -1.9958085   -4.3937410    8.0326614
 C   -2.1086743   -4.4953344    9.4258900
 C    0.2046551   -5.1546165    9.6082298
 H   -3.0728253   -4.2784370    9.8950166
 H    1.0598114   -5.4547889   10.2210204
 H   -1.1268569   -4.9450551   11.2998489
 C    1.6841217   -5.3904529    7.5632418
 H    2.1398102   -4.5005981    7.0970577
 H    1.5593584   -6.1310630    6.7557578
 H    2.4015111   -5.7911150    8.2944813
 C   -3.1797448   -4.0027517    7.1823654
 H   -3.0328256   -3.0237532    6.6959567
 H   -4.0968564   -3.9422946    7.7866539
 H   -3.3453845   -4.7289937    6.3692554
49
 CCNAu_CNXyl_bind27.xyz   Energy = -1247.22839
 H   -0.8854237    0.2218344    0.5102861
 C   -0.8342535   -0.0954542    1.5556128
 C   -0.7102016   -0.8847169    4.2338365
 C   -0.5356335   -1.4304805    1.8625844
 C   -1.0691638    0.8407131    2.5679457
 C   -1.0080168    0.4476708    3.9056082
 C   -0.4711464   -1.8342513    3.2378007
 H   -1.3007643    1.8771129    2.3081592
 H   -1.1924556    1.1755035    4.7011430
 H   -0.6687224   -1.1764559    5.2859419
 C   -0.2798748   -2.4703529    0.8236823
 C    0.2630032   -4.7513137   -0.8046453
 C   -0.2815667   -2.3627279   -0.5782322
 C   -0.0012526   -3.7352200    1.3324491
 C    0.2690047   -4.8795796    0.6028958
 C   -0.0113603   -3.4984674   -1.3663115
 H   -0.4899587   -1.4110739   -1.0762819
 H   -0.0168223   -3.3976747   -2.4548133
 H    0.4651933   -5.5998772   -1.4646181
 C    0.5304109   -6.1017971    1.4049980
 C    0.9957284   -8.2965989    3.0450359
 C    0.8239650   -7.3519671    0.8380796
 N    0.4750786   -5.9733609    2.7661069
 C    0.6995264   -7.0314248    3.5546839
 C    1.0576538   -8.4532421    1.6591652
 H    0.8672003   -7.4524511   -0.2470416
 H    0.6357012   -6.8433570    4.6307690
 H    1.2864577   -9.4269244    1.2181971
 H    1.1717104   -9.1309213    3.7262203
Au   -0.0196464   -3.8357093    3.4419011
 C    0.2219864   -5.3988965    6.6498929
 N   -0.0105398   -4.7302969    7.5917249
 C   -0.2879437   -3.9245361    8.6844286
 C   -0.8465541   -2.3069594   10.8653935
 C   -1.5498008   -4.0429222    9.3092852
 C    0.7012983   -3.0154153    9.1260088
 C    0.3928687   -2.2111113   10.2296360
 C   -1.8057960   -3.2140718   10.4078486
 H    1.1393886   -1.4984592   10.5916912
 H   -2.7746349   -3.2836982   10.9086310
 H   -1.0672702   -1.6681825   11.7239980
 C   -2.5711407   -5.0250153    8.7992476
 H   -2.1834878   -6.0566591    8.8237261
 H   -2.8394131   -4.8157320    7.7508169
 H   -3.4880792   -4.9882630    9.4027348
 C    2.0302297   -2.9258982    8.4245542
 H    2.5639175   -3.8880701    8.4552502
 H    2.6703514   -2.1655129    8.8889568
 H    1.9062412   -2.6705501    7.3613205
80
 CCNAu_CNXyl_HAuCCN_TSu.xyz   Energy = -2092.27338
 H    0.2426017    0.6355894    0.2979515
 C    0.0036957    0.2920605    1.3052106
 C   -0.5951238   -0.6374195    3.8104829
 C    0.2120399   -1.0562644    1.6395660
 C   -0.5122679    1.1770585    2.2469747
 C   -0.8199278    0.7058205    3.5315961
 N   -0.0940522   -1.4934560    2.9061855
 H   -0.6790632    2.2244416    1.9840739
 H   -1.2221243    1.3636846    4.3037535
 H   -0.8158529   -1.0537918    4.7961259
 C    0.7480495   -2.0733047    0.7217510
 C    1.7728028   -4.2379434   -0.7855809
 C    1.2602928   -1.8526933   -0.5762097
 C    0.7536183   -3.3836591    1.2126467
 C    1.2872032   -4.4732208    0.5076287
 C    1.7510309   -2.9329167   -1.3126478
 H    1.2910087   -0.8503761   -1.0117018
 H    2.1426335   -2.7582742   -2.3179880
 H    2.1769221   -5.0529071   -1.3924968
 C    1.2664039   -5.7329711    1.2842177
 C    1.1118897   -8.0110190    2.9283902
 C    1.6644772   -6.9879414    0.8039930
 C    0.7948231   -5.6266101    2.6270285
 C    0.7128242   -6.7614217    3.4298416
 C    1.5897499   -8.1212094    1.6210674
 H    2.0306549   -7.0854293   -0.2216980
 H    0.3331206   -6.6855917    4.4513919
 H    1.8992643   -9.0941523    1.2305487
 H    1.0457120   -8.8972765    3.5656366
Au    0.2014502   -3.7098266    3.1414802
 C   -0.3631576   -4.0592806    5.1478974
 N    0.2108450   -3.8556889    6.2112004
 C    0.0996627   -3.9665650    7.5857445
 C   -0.0013971   -4.1681793   10.3774514
 C    0.9708392   -4.8676372    8.2544318
 C   -0.8021134   -3.1437523    8.3113034
 C   -0.8321334   -3.2682014    9.7055159
 C    0.8941569   -4.9564990    9.6487593
 H   -1.5264658   -2.6426503   10.2734338
 H    1.5625532   -5.6475728   10.1705267
 H   -0.0428451   -4.2455283   11.4665497
 C    1.9583614   -5.6870980    7.4650049
 H    2.5642836   -5.0441556    6.8055549
 H    1.4586622   -6.4152894    6.8043484
 H    2.6341009   -6.2429103    8.1308722
 C   -1.6809755   -2.1448587    7.6027430
 H   -1.0714262   -1.3878186    7.0783628
 H   -2.3275252   -1.6161409    8.3175300
 H   -2.3246409   -2.6220199    6.8478537
 H   -7.2815276   -5.2478103    2.2897691
 C   -6.2721380   -4.8741749    2.4835022
 C   -3.6881120   -3.9089626    2.9577590
 C   -5.5622324   -5.3386945    3.5990807
 C   -5.7052359   -3.9377879    1.6115564
 C   -4.4168348   -3.4553035    1.8459669
 C   -4.2419267   -4.8387102    3.8318978
 H   -6.2736036   -3.5879993    0.7456968
 H   -3.9676587   -2.7273951    1.1645501
 H   -2.6759913   -3.5314060    3.1263840
 C   -6.0788502   -6.3307285    4.5760224
 C   -6.6591431   -8.1928239    6.6401901
 C   -7.3099266   -7.0048932    4.5960222
 C   -5.1747199   -6.6116486    5.6053503
 C   -5.4183827   -7.5177990    6.6325289
 C   -7.5830859   -7.9247708    5.6251213
 H   -8.0647785   -6.8320428    3.8232380
 H   -8.5437728   -8.4464286    5.6296058
 H   -6.9152225   -8.9193609    7.4164039
 C   -4.3216935   -7.6625599    7.6169694
 C   -2.1837481   -7.7828331    9.3904366
 C   -4.3829436   -8.5079590    8.7365693
 N   -3.1992198   -6.9086209    7.4001687
 C   -2.1751740   -6.9656533    8.2604721
 C   -3.3123545   -8.5706889    9.6252871
 H   -5.2766347   -9.1098369    8.9044833
 H   -1.3185080   -6.3244453    8.0427003
 H   -3.3617314   -9.2273517   10.4977370
 H   -1.3238613   -7.7871095   10.0616568
Au   -3.3539506   -5.6287314    5.5118005
 H   -1.8205177   -4.8047042    5.3260004
80
 CCNAu_CNXyl_HAuCCN_TSv.xyz   Energy = -2092.27305
 H    0.9774199    0.8248443    0.8460962
 C    0.8031964    0.4196463    1.8439228
 C    0.3619046   -0.6599380    4.3242713
 C    0.6826823   -0.9701725    2.0090351
 C    0.6987596    1.2699176    2.9400354
 C    0.4806929    0.7192470    4.2146303
 N    0.4511249   -1.4837393    3.2666292
 H    0.7873601    2.3508677    2.8087416
 H    0.4125024    1.3450104    5.1059826
 H    0.2066340   -1.1425838    5.2928435
 C    0.8050047   -1.9595501    0.9308767
 C    1.0553997   -4.1079199   -0.8996260
 C    1.1921352   -1.7122878   -0.4058771
 C    0.5355760   -3.2856385    1.2947072
 C    0.6929874   -4.3778335    0.4266442
 C    1.2959716   -2.7792077   -1.3004064
 H    1.4276813   -0.7014175   -0.7490877
 H    1.5926451   -2.5809107   -2.3335913
 H    1.1651019   -4.9149554   -1.6294784
 C    0.4742358   -5.6839873    1.0883949
 C    0.0504727   -8.0524112    2.5478222
 C    0.5111779   -6.9312768    0.4503561
 C    0.2240945   -5.6343794    2.4934348
 C    0.0125237   -6.8123127    3.2069353
 C    0.2996537   -8.1096670    1.1748766
 H    0.7074381   -6.9863205   -0.6240956
 H   -0.1875663   -6.7800737    4.2804024
 H    0.3288822   -9.0750552    0.6627740
 H   -0.1147687   -8.9719504    3.1159232
Au    0.1450842   -3.6989768    3.2449793
 C   -0.3884734   -4.0623070    5.2654014
 N    0.1023825   -3.6989892    6.3218361
 C   -0.0054516   -3.6366893    7.7022731
 C   -0.0977076   -3.4561517   10.4874417
 C    1.0041076   -4.2665996    8.4730791
 C   -1.0554803   -2.9042069    8.3126658
 C   -1.0729583   -2.8275202    9.7101876
 C    0.9293561   -4.1711211    9.8668579
 H   -1.8776497   -2.2687162   10.1959058
 H    1.6987595   -4.6586151   10.4720146
 H   -0.1366084   -3.3855443   11.5771083
 C    2.1186643   -5.0150236    7.7900849
 H    2.6162233   -4.3824534    7.0366406
 H    1.7441594   -5.9016082    7.2506873
 H    2.8716818   -5.3538278    8.5159254
 C   -2.1253280   -2.2355943    7.4865610
 H   -1.6968328   -1.5637860    6.7244075
 H   -2.7953713   -1.6412142    8.1239099
 H   -2.7383236   -2.9758525    6.9483556
 H   -7.0537201   -6.0282354    1.9798718
 C   -6.0762683   -5.5714310    2.1379749
 C   -3.6172652   -4.4634486    2.5911205
 C   -5.3623647   -5.8563034    3.3123961
 C   -5.5342704   -4.7154541    1.1814029
 C   -4.2783475   -4.1479059    1.4046137
 N   -4.1365884   -5.2819500    3.5117962
 H   -6.0884870   -4.4966084    0.2651263
 H   -3.8074947   -3.4798594    0.6817778
 H   -2.6271037   -4.0517323    2.8069625
 C   -5.8455247   -6.7630603    4.3784976
 C   -6.4674568   -8.4353065    6.5716457
 C   -7.0708792   -7.4641226    4.4028138
 C   -4.9803836   -6.9287638    5.4560819
 C   -5.2459582   -7.7436250    6.5603926
 C   -7.3614441   -8.2866766    5.4959056
 H   -7.7970476   -7.3800286    3.5896330
 H   -8.3100482   -8.8293161    5.5150183
 H   -6.7407669   -9.0900718    7.4041604
 C   -4.1560440   -7.7359863    7.5673740
 C   -1.9996798   -7.5999575    9.3692884
 C   -4.1727749   -8.4715636    8.7599259
 C   -3.0220345   -6.9121939    7.2768800
 C   -1.9618130   -6.8546686    8.1792677
 C   -3.1015744   -8.4057989    9.6573740
 H   -5.0330747   -9.1049391    8.9932244
 H   -1.0980747   -6.2214259    7.9741700
 H   -3.1318438   -8.9855421   10.5836773
 H   -1.1618295   -7.5398201   10.0691218
Au   -3.1822503   -5.9138260    5.4806250
 H   -1.6775829   -5.0136275    5.4616144
80
 CCNAu_CNXyl_HAuCCN_TSw.xyz   Energy = -2092.27773
 H    1.0461766    0.5360881    0.5188969
 C    0.8655140    0.1914783    1.5409617
 C    0.4246762   -0.6681532    4.1730994
 C    0.6973650   -1.1767746    1.7966828
 C    0.8118805    1.1242103    2.5829957
 C    0.5979823    0.6981940    3.8955436
 C    0.4644451   -1.5973360    3.1387686
 H    0.9440917    2.1876221    2.3664524
 H    0.5683656    1.4257961    4.7115145
 H    0.2737919   -1.0004520    5.2040775
 C    0.7709073   -2.2520216    0.7778136
 C    0.9528812   -4.5727603   -0.8346258
 C    1.0609452   -2.1414404   -0.5900291
 C    0.5469562   -3.5340404    1.3017014
 C    0.6442876   -4.7000808    0.5369881
 C    1.1470104   -3.3008654   -1.3797718
 H    1.2315153   -1.1658334   -1.0538415
 H    1.3839921   -3.2063815   -2.4426155
 H    1.0515366   -5.4498793   -1.4795874
 C    0.4077243   -5.9711418    1.2577658
 C   -0.0700922   -8.2423934    2.7907137
 C    0.3486088   -7.2320931    0.6426733
 N    0.2349175   -5.8731540    2.6080778
 C    0.0004314   -6.9649289    3.3449762
 C    0.1095393   -8.3708582    1.4101841
 H    0.4832175   -7.3139503   -0.4364690
 H   -0.1384970   -6.8045590    4.4176749
 H    0.0588277   -9.3526986    0.9328225
 H   -0.2602375   -9.1059962    3.4300948
Au    0.1894021   -3.6509002    3.3215802
 C   -0.3143599   -3.8943077    5.3481934
 N    0.0351394   -3.3777393    6.4012185
 C   -0.1669477   -3.3974835    7.7747454
 C   -0.4649835   -3.3530390   10.5524799
 C    0.8228542   -4.0022002    8.5896096
 C   -1.2939799   -2.7493901    8.3387575
 C   -1.4174704   -2.7432923    9.7329962
 C    0.6453113   -3.9748888    9.9770957
 H   -2.2842330   -2.2495553   10.1811841
 H    1.4000090   -4.4437498   10.6149208
 H   -0.5842849   -3.3370372   11.6383648
 C    2.0332361   -4.6433328    7.9611579
 H    2.5492907   -3.9394416    7.2871478
 H    1.7627782   -5.5186843    7.3464267
 H    2.7468211   -4.9778076    8.7279714
 C   -2.3227180   -2.0831138    7.4608699
 H   -1.8565321   -1.3792767    6.7515335
 H   -3.0526412   -1.5269628    8.0663702
 H   -2.8775237   -2.8211382    6.8583034
 H   -7.1439914   -5.3256268    2.3501373
 C   -6.1671508   -4.8775059    2.5349836
 C   -3.7071640   -3.7980731    3.0459997
 C   -5.3596885   -5.3821684    3.5671690
 C   -5.7215994   -3.8122276    1.7552617
 C   -4.4664025   -3.2554015    2.0099048
 N   -4.1329837   -4.8202189    3.7968785
 H   -6.3510576   -3.4196430    0.9525986
 H   -4.0726063   -2.4228836    1.4249080
 H   -2.7138189   -3.4031059    3.2782746
 C   -5.7474978   -6.5094760    4.4477249
 C   -6.1710220   -8.6231023    6.2780741
 C   -6.9432847   -7.2587357    4.3904104
 C   -4.8153462   -6.8480481    5.4234964
 C   -4.9783332   -7.8854989    6.3458738
 C   -7.1348998   -8.2997831    5.3048924
 H   -7.7210128   -7.0478060    3.6510508
 H   -8.0599469   -8.8805115    5.2614790
 H   -6.3695932   -9.4485022    6.9680434
 C   -3.8251501   -8.0341451    7.2722674
 C   -1.5784711   -8.1535104    8.9663138
 C   -3.7518442   -8.9848830    8.2995650
 C   -2.7314976   -7.1274575    7.0911241
 C   -1.6289140   -7.1944406    7.9410085
 C   -2.6357306   -9.0472116    9.1413780
 H   -4.5790827   -9.6840643    8.4502632
 H   -0.8023121   -6.4908790    7.8238360
 H   -2.5981169   -9.7934244    9.9394928
 H   -0.7097190   -8.1913406    9.6294719
Au   -3.0251537   -5.8084081    5.5338204
 H   -1.4933750   -4.9362748    5.5390627
80
 CCNAu_CNXyl_HAuCCN_TSx.xyz   Energy = -2092.27805
 H    1.4369727    0.7633195    0.7320344
 C    1.1985632    0.3630748    1.7213608
 C    0.6051337   -0.6431938    4.2706202
 C    0.9305043   -1.0042778    1.8740861
 C    1.1686183    1.2235029    2.8246185
 C    0.8794125    0.7236984    4.0958088
 C    0.6187685   -1.4990409    3.1744673
 H    1.3775274    2.2879199    2.6883119
 H    0.8664994    1.3941263    4.9598574
 H    0.3939859   -1.0346554    5.2695013
 C    0.9642969   -2.0083900    0.7842671
 C    1.0002861   -4.2184792   -0.9865175
 C    1.2882462   -1.8255204   -0.5683107
 C    0.6455135   -3.3043721    1.2136260
 C    0.6632363   -4.4170847    0.3694635
 C    1.3015715   -2.9301680   -1.4367698
 H    1.5368469   -0.8351812   -0.9599874
 H    1.5604389   -2.7795314   -2.4879400
 H    1.0342627   -5.0521002   -1.6929128
 C    0.3164261   -5.7119351    0.9977996
 C   -0.3657402   -8.0348824    2.3650465
 C    0.2105295   -6.9277670    0.3034254
 N    0.0881156   -5.6843175    2.3418191
 C   -0.2451402   -6.7986989    2.9992040
 C   -0.1309720   -8.0922794    0.9889189
 H    0.3902998   -6.9537264   -0.7717764
 H   -0.4270225   -6.6879332    4.0718553
 H   -0.2185098   -9.0391800    0.4500903
 H   -0.6398950   -8.9214780    2.9392355
Au    0.2046340   -3.5296751    3.2045944
 C   -0.3480465   -3.8786583    5.2060180
 N    0.0217972   -3.4141504    6.2813890
 C   -0.2026164   -3.5275126    7.6449505
 C   -0.5491451   -3.6844453   10.4174404
 C    0.7681799   -4.1999033    8.4326591
 C   -1.3334581   -2.9087036    8.2386451
 C   -1.4823702   -3.0075336    9.6274689
 C    0.5685772   -4.2706125    9.8164384
 H   -2.3515232   -2.5374039   10.0963559
 H    1.3129538   -4.7853518   10.4313290
 H   -0.6858456   -3.7429412   11.5000226
 C    1.9854161   -4.8012652    7.7777541
 H    2.5283300   -4.0449506    7.1865051
 H    1.7189163   -5.6075227    7.0731670
 H    2.6742421   -5.2184778    8.5267976
 C   -2.3285764   -2.1520192    7.3960162
 H   -1.8318866   -1.3764322    6.7893916
 H   -3.0842636   -1.6623311    8.0268059
 H   -2.8529718   -2.8141193    6.6878234
 H   -6.9911406   -5.8983791    2.2105740
 C   -6.0362926   -5.4080795    2.4199116
 C   -3.6000623   -4.1334700    2.9414434
 C   -5.2986512   -5.7802096    3.5522623
 C   -5.5703950   -4.4114059    1.5550563
 C   -4.3569964   -3.7727428    1.8143580
 C   -4.0513226   -5.1261959    3.8069820
 H   -6.1613185   -4.1328014    0.6784933
 H   -3.9897010   -2.9903357    1.1446103
 H   -2.6514101   -3.6249275    3.1320087
 C   -5.7229302   -6.8143595    4.5313967
 C   -6.1432397   -8.7018658    6.6125461
 C   -6.8654369   -7.6299878    4.5276603
 C   -4.8268859   -6.9697584    5.5936222
 C   -4.9922634   -7.8833149    6.6295199
 C   -7.0596863   -8.5605135    5.5653420
 H   -7.6116476   -7.5599867    3.7305711
 H   -7.9517891   -9.1921073    5.5513346
 H   -6.3365424   -9.4421428    7.3940446
 C   -3.9190931   -7.8778280    7.6510405
 C   -1.8508154   -7.6953710    9.5010323
 C   -3.9228568   -8.6945106    8.7932449
 N   -2.8832138   -7.0054405    7.4488073
 C   -1.8945024   -6.9141971    8.3465246
 C   -2.8862039   -8.6061513    9.7196404
 H   -4.7471524   -9.3907673    8.9510505
 H   -1.1143392   -6.1783916    8.1384607
 H   -2.8914632   -9.2397679   10.6103096
 H   -1.0247810   -7.5782663   10.2038159
Au   -3.1181622   -5.7912163    5.5205217
 H   -1.6396628   -4.8450500    5.3402697
49
 CCNAu_CNXyl.xyz   Energy = -1247.25286
 H   -0.8469981    0.1136088    0.2493434
 C   -0.8481148   -0.1340410    1.3142744
 C   -0.8579475   -0.7283185    4.0486659
 C   -0.5772418   -1.4465384    1.7329310
 C   -1.1214099    0.8717052    2.2476916
 C   -1.1283999    0.5798254    3.6133857
 C   -0.5857575   -1.7280199    3.1194746
 H   -1.3295720    1.8883173    1.9035029
 H   -1.3439033    1.3654094    4.3435972
 H   -0.8665360   -0.9488748    5.1206320
 C   -0.2828841   -2.5824815    0.8244437
 C    0.2606007   -4.8756928   -0.7061855
 C   -0.2683192   -2.5116281   -0.5762604
 C   -0.0133321   -3.8150774    1.4573009
 C    0.2588276   -4.9695310    0.7028460
 C    0.0017246   -3.6575741   -1.3324341
 H   -0.4726021   -1.5685231   -1.0895077
 H    0.0038107   -3.5995736   -2.4239384
 H    0.4528893   -5.7540366   -1.3261230
 C    0.5380264   -6.2512390    1.4061654
 C    1.0205272   -8.5655158    2.8669002
 C    0.9635396   -7.4222295    0.7466861
 N    0.3736545   -6.2618748    2.7443475
 C    0.6064680   -7.3661198    3.4490788
 C    1.2022302   -8.5815134    1.4813415
 H    1.1154824   -7.4243048   -0.3325651
 H    0.4551647   -7.2880850    4.5325996
 H    1.5332106   -9.4917792    0.9743755
 H    1.1960734   -9.4517620    3.4800888
Au   -0.1076516   -3.7730049    3.5478790
 C   -0.0980852   -3.9949877    5.5878846
 N   -0.2193498   -3.7367452    6.7349112
 C   -0.3388375   -3.4799995    8.0793225
 C   -0.5764714   -2.9667726   10.8001115
 C   -1.5439568   -3.8322592    8.7387029
 C    0.7490951   -2.8738942    8.7582970
 C    0.6005263   -2.6284645   10.1266161
 C   -1.6345540   -3.5616616   10.1073341
 H    1.4250871   -2.1610084   10.6711289
 H   -2.5542940   -3.8234328   10.6369418
 H   -0.6701183   -2.7645338   11.8696236
 C   -2.6744819   -4.4720333    7.9777748
 H   -2.3665743   -5.4305422    7.5273104
 H   -3.0177526   -3.8308971    7.1484490
 H   -3.5320342   -4.6660573    8.6370136
 C    2.0071758   -2.5099993    8.0159779
 H    2.4796690   -3.3971268    7.5617005
 H    2.7393451   -2.0407793    8.6877888
 H    1.7993286   -1.8079742    7.1909150
31
 CCNAuH.xyz   Energy = -845.04088
 H   -0.4263739    0.2619524    0.0796329
 C   -0.4421177   -0.0015165    1.1408109
 C   -0.4853054   -0.6559182    3.8680986
 C   -0.3049101   -1.3414417    1.5256917
 C   -0.5994750    1.0046126    2.1004692
 C   -0.6213931    0.6804133    3.4578803
 C   -0.3279802   -1.6641579    2.9199770
 H   -0.7051835    2.0453841    1.7834641
 H   -0.7442029    1.4662521    4.2081856
 H   -0.5025158   -0.9059214    4.9300618
 C   -0.1323341   -2.4852041    0.5995687
 C    0.2134010   -4.9418862   -0.7789038
 C   -0.0700756   -2.5070293   -0.8015765
 C   -0.0183821   -3.7066761    1.2756381
 C    0.1524848   -4.9324997    0.6314724
 C    0.1014616   -3.7324216   -1.4713284
 H   -0.1527023   -1.5867856   -1.3868244
 H    0.1483116   -3.7388038   -2.5632489
 H    0.3459094   -5.8699585   -1.3413027
 C    0.2518999   -6.0997966    1.5332432
 C    0.4172849   -8.1587585    3.3984787
 C    0.4247878   -7.4252999    1.1031783
 N    0.1658243   -5.8346357    2.8743695
 C    0.2459970   -6.8263515    3.7698744
 C    0.5074530   -8.4561315    2.0360986
 H    0.4933852   -7.6382866    0.0359535
 H    0.1690602   -6.5314305    4.8190014
 H    0.6417207   -9.4878525    1.7014836
 H    0.4773885   -8.9360736    4.1618027
Au   -0.1105439   -3.6559218    3.3102263
 H   -0.1888071   -3.5850667    4.9619410
30
 CCNAu.xyz   Energy = -844.41751
 H   -0.4226284    0.2224576    0.0747192
 C   -0.4414976   -0.0108204    1.1429052
 C   -0.4928519   -0.5835314    3.8802047
 C   -0.3068754   -1.3404908    1.5659427
 C   -0.5997451    1.0257633    2.0685355
 C   -0.6257292    0.7413142    3.4345719
 C   -0.3333240   -1.6303863    2.9706181
 H   -0.7027726    2.0563375    1.7188799
 H   -0.7492333    1.5489563    4.1616398
 H   -0.5149034   -0.7910976    4.9524490
 C   -0.1339763   -2.4862239    0.6266874
 C    0.2142926   -4.9472173   -0.7807562
 C   -0.0720756   -2.5028519   -0.7776902
 C   -0.0157034   -3.7248954    1.2494669
 C    0.1547236   -4.9511427    0.6318158
 C    0.0998152   -3.7260526   -1.4554753
 H   -0.1547379   -1.5816426   -1.3620312
 H    0.1457881   -3.7204175   -2.5475140
 H    0.3471040   -5.8665337   -1.3581568
 C    0.2541383   -6.1169863    1.5443035
 C    0.4247526   -8.2022624    3.3778363
 C    0.4262975   -7.4371913    1.0960940
 N    0.1708800   -5.8651452    2.8877932
 C    0.2543456   -6.8737721    3.7641983
 C    0.5115058   -8.4824069    2.0120004
 H    0.4918701   -7.6342773    0.0256074
 H    0.1813236   -6.6022744    4.8204657
 H    0.6449313   -9.5092115    1.6623075
 H    0.4866374   -8.9886403    4.1318398
Au   -0.1133517   -3.6393573    3.3527415
79
 CNCAu_2_CNXyl2.xyz   Energy = -2091.73986
 H   -2.5692600   -0.2146596    0.6407129
 C   -2.3351178   -0.4943785    1.6710620
 C   -1.7439543   -1.1883811    4.3109767
 C   -1.5459405   -1.6266667    1.9396460
 C   -2.8269989    0.2878561    2.7158039
 C   -2.5315503   -0.0616151    4.0366531
 C   -1.2327921   -1.9915600    3.2861091
 H   -3.4387647    1.1671391    2.4990698
 H   -2.9158144    0.5454804    4.8614333
 H   -1.5271340   -1.4343888    5.3538218
 C   -1.0157552   -2.4789618    0.8493682
 C    0.1373050   -4.3239463   -0.9049770
 C   -1.2141027   -2.3321427   -0.5333280
 N   -0.2643721   -3.5129086    1.2716379
 C    0.3142817   -4.4380516    0.4832814
 C   -0.6290261   -3.2632336   -1.3956202
 H   -1.8135826   -1.5121727   -0.9279609
 H   -0.7759222   -3.1617585   -2.4740638
 H    0.5851813   -5.0465237   -1.5868881
 C    1.0755016   -5.4736314    1.2204090
 C    2.5060708   -7.3939741    2.6644297
 C    1.7489160   -6.5102316    0.5509024
 C    1.1075666   -5.3896310    2.6473702
 C    1.8357675   -6.3634296    3.3371213
 C    2.4617229   -7.4699316    1.2696184
 H    1.7205221   -6.5739861   -0.5398076
 H    1.8865086   -6.3262389    4.4261604
 H    2.9813110   -8.2736952    0.7421298
 H    3.0638187   -8.1422147    3.2347929
Au   -0.0070877   -3.7306420    3.3594650
 C    0.2271852   -3.9453112    5.4023060
 N   -0.1469538   -4.9074254    6.1055173
 C   -0.8039171   -6.1258224    5.9103478
 C   -2.0399080   -8.6381644    5.6994520
 C   -2.1083119   -6.2185577    5.3611840
 C   -0.1536885   -7.2817552    6.4218257
 C   -0.7765395   -8.5253938    6.2842845
 C   -2.6976043   -7.4889007    5.2661726
 H   -0.2684140   -9.4168452    6.6629065
 H   -3.7045014   -7.5664641    4.8453763
 H   -2.5202597   -9.6154951    5.6077029
 C   -2.8988941   -5.0071502    4.9276149
 H   -2.6942496   -4.7259677    3.8818756
 H   -2.6728762   -4.1218042    5.5386816
 H   -3.9781649   -5.2082755    5.0035069
 C    1.1693822   -7.1521978    7.1314227
 H    1.9776685   -6.8173289    6.4600405
 H    1.4757534   -8.1116074    7.5732440
 H    1.1088062   -6.3967325    7.9313326
 H    5.2636483    0.4899467    5.1698829
 C    4.7296151   -0.4076090    4.8479936
 C    3.3799198   -2.7056733    4.0187141
 C    3.5742892   -0.8295956    5.5292404
 C    5.2097683   -1.1302210    3.7561047
 C    4.5365918   -2.2845255    3.3472899
 C    2.8624525   -1.9960971    5.1074787
 H    6.1075896   -0.7955099    3.2303174
 H    4.9106694   -2.8641289    2.4983180
 H    2.8789287   -3.6115924    3.6722286
 C    3.0625769   -0.0948634    6.7082557
 C    1.8111435    1.0031214    8.9520855
 C    3.5878026    1.0708781    7.2894920
 N    1.9672656   -0.6421960    7.2683471
 C    1.3154386   -0.1619973    8.3456822
 C    2.9495783    1.6061597    8.4110154
 H    4.4741349    1.5509088    6.8751209
 H    3.3467596    2.5140425    8.8724542
 H    1.3174224    1.4307914    9.8243811
 C    0.1383143   -0.9636595    8.7500018
 C   -2.0189546   -2.5742913    9.5028702
 C   -0.6099118   -0.6551548    9.8998929
 C   -0.2005576   -2.0953044    7.9469012
 C   -1.2764829   -2.8861566    8.3556319
 C   -1.6898595   -1.4551284   10.2736506
 H   -0.3458383    0.2062675   10.5188176
 H   -1.5294756   -3.7796126    7.7807845
 H   -2.2655267   -1.2119410   11.1703296
 H   -2.8560784   -3.2132567    9.7988392
Au    1.1446693   -2.3418950    6.3259520
98
 CNCAu_2_CNXyl_2.xyz   Energy = -2494.55209
 H    0.2123397    0.5816488    0.3941105
 C    0.1926036    0.2794068    1.4442480
 C    0.0998187   -0.4731937    4.1291152
 C    0.0931413   -1.0789219    1.7911896
 C    0.2476294    1.2594944    2.4350513
 C    0.1910323    0.8812207    3.7789895
 C    0.0653702   -1.4817519    3.1619984
 H    0.3208901    2.3141086    2.1582900
 H    0.2163185    1.6440620    4.5625009
 H    0.0446530   -0.7383506    5.1843063
 C   -0.0345885   -2.1345676    0.7643346
 C   -0.3706039   -4.3781850   -0.8635250
 C    0.0233813   -1.9890095   -0.6308393
 N   -0.2531783   -3.3660303    1.2654888
 C   -0.4217383   -4.4856792    0.5344779
 C   -0.1454129   -3.1212595   -1.4306027
 H    0.2012580   -1.0129318   -1.0814073
 H   -0.0989070   -3.0230677   -2.5182450
 H   -0.4987712   -5.2573272   -1.4945552
 C   -0.6625959   -5.7022829    1.3407360
 C   -1.2340025   -7.9327383    2.9239372
 C   -0.9894410   -6.9321071    0.7436281
 C   -0.5936168   -5.5777132    2.7624492
 C   -0.8990736   -6.7101650    3.5231081
 C   -1.2707071   -8.0481631    1.5318659
 H   -1.0416066   -7.0214260   -0.3443757
 H   -0.8851947   -6.6490685    4.6101887
 H   -1.5292005   -8.9997562    1.0608821
 H   -1.4689295   -8.7971521    3.5517144
Au   -0.1455275   -3.5868751    3.3488698
 C    0.0049312   -3.8340718    5.4010098
 N   -1.0756318   -3.6967400    6.0396495
 C   -1.4985052   -3.7651906    7.3713616
 C   -2.5525307   -3.8468084    9.9814702
 C   -2.1450632   -4.9414430    7.8383538
 C   -1.4925387   -2.5946294    8.1763044
 C   -2.0018638   -2.6680669    9.4777623
 C   -2.6379481   -4.9629892    9.1491171
 H   -1.9742241   -1.7688307   10.0995637
 H   -3.1187259   -5.8770072    9.5097572
 H   -2.9440126   -3.8840270   11.0009814
 C   -2.3437673   -6.1251146    6.9306267
 H   -1.4002093   -6.6562615    6.7319367
 H   -2.7516844   -5.8079420    5.9572669
 H   -3.0398357   -6.8482898    7.3803560
 C   -1.0099881   -1.2826797    7.6216062
 H    0.0407000   -1.3298693    7.3023160
 H   -1.0906147   -0.4854028    8.3741575
 H   -1.6067136   -0.9899052    6.7412831
 H    2.2908662   -2.4839845   12.4110006
 C    2.2901069   -2.3053515   11.3327967
 C    2.3315030   -1.8462868    8.5813139
 C    1.9617647   -3.3410837   10.4412079
 C    2.6371951   -1.0429999   10.8520196
 C    2.6678812   -0.8183683    9.4732735
 C    1.9564052   -3.1158251    9.0301834
 H    2.8952484   -0.2430547   11.5503460
 H    2.9562809    0.1632987    9.0863977
 H    2.3747534   -1.6447376    7.5117012
 C    1.6574857   -4.7069492   10.9176840
 C    1.1081499   -7.3972606   11.4239905
 C    1.5517738   -5.1511557   12.2453809
 N    1.4886657   -5.6090268    9.9311117
 C    1.2201943   -6.9174633   10.1103144
 C    1.2754383   -6.4994452   12.4813125
 H    1.6779788   -4.4571526   13.0758682
 H    1.1866964   -6.8581212   13.5100238
 H    0.8898230   -8.4473457   11.6166361
 C    1.0957972   -7.6863421    8.8528769
 C    0.9913816   -9.0956568    6.4423184
 C    0.9459478   -9.0839977    8.8531296
 C    1.1739378   -6.9617931    7.6240254
 C    1.1322080   -7.7006583    6.4379176
 C    0.8892730   -9.7893696    7.6509519
 H    0.8875666   -9.6331259    9.7962326
 H    1.2171079   -7.1893326    5.4802512
 H    0.7780900  -10.8764414    7.6588933
 H    0.9640722   -9.6399427    5.4939151
Au    1.4644094   -4.8849912    7.9614397
 C    1.3902494   -4.1876709    6.0117149
 N    2.5044071   -4.1151574    5.4223258
 C    2.9831614   -3.7620930    4.1564327
 C    4.1523788   -3.0931874    1.6830242
 C    3.2222932   -4.7749683    3.1884103
 C    3.4442766   -2.4385905    3.9234640
 C    3.9997675   -2.1267402    2.6775558
 C    3.7830677   -4.4099342    1.9578242
 H    4.3333404   -1.1008364    2.4975085
 H    3.9496129   -5.1906235    1.2098762
 H    4.5888205   -2.8296116    0.7165519
 C    2.9298783   -6.2197349    3.4922396
 H    1.8485298   -6.4240822    3.5212424
 H    3.3451630   -6.5068190    4.4717515
 H    3.3673427   -6.8748460    2.7247077
 C    3.3955317   -1.4041622    5.0140363
 H    2.3665031   -1.1923955    5.3390734
 H    3.8353935   -0.4555939    4.6742556
 H    3.9549369   -1.7482890    5.8999312
98
 CNCAu_2_CNXyl_22.xyz   Energy = -2494.57481
 H    1.9996231    0.3405945    0.5841615
 C    1.8544107    0.0138654    1.6169063
 C    1.5072680   -0.8116316    4.2597644
 C    1.2634008   -1.2321977    1.8928665
 C    2.2693792    0.8441277    2.6571024
 C    2.0979040    0.4274353    3.9807607
 C    1.0717096   -1.6652504    3.2413045
 H    2.7294528    1.8103658    2.4359397
 H    2.4278976    1.0701442    4.8020512
 H    1.3889960   -1.1126196    5.3023231
 C    0.8378836   -2.1469502    0.8095017
 C   -0.0580432   -4.1401247   -0.9319308
 C    0.9066433   -1.9329054   -0.5763644
 N    0.3362505   -3.3194965    1.2436899
 C   -0.1100625   -4.3202145    0.4593011
 C    0.4528862   -2.9396770   -1.4324218
 H    1.3044825   -1.0012451   -0.9778483
 H    0.4985544   -2.7854117   -2.5135805
 H   -0.4088161   -4.9188278   -1.6087263
 C   -0.5952163   -5.5029793    1.2054782
 C   -1.4401906   -7.7275285    2.6720656
 C   -1.0555624   -6.6555532    0.5454739
 C   -0.5631974   -5.4466567    2.6337677
 C   -0.9853778   -6.5794500    3.3350663
 C   -1.4800965   -7.7656141    1.2755883
 H   -1.0804285   -6.6946586   -0.5464941
 H   -0.9646957   -6.5775402    4.4259212
 H   -1.8366469   -8.6583050    0.7557914
 H   -1.7663420   -8.5958083    3.2518537
Au    0.1944197   -3.5958116    3.3188907
 C    0.0058863   -3.8784455    5.3585103
 N   -1.0557776   -3.8786637    6.0564946
 C   -2.3957607   -3.6877045    5.7032291
 C   -5.1384110   -3.4462560    5.1349900
 C   -2.9017381   -2.4646149    5.1934583
 C   -3.2850783   -4.7518084    6.0210325
 C   -4.6399794   -4.6209029    5.7015509
 C   -4.2740521   -2.3765664    4.9130335
 H   -5.3176295   -5.4498883    5.9249514
 H   -4.6665930   -1.4335507    4.5212369
 H   -6.2017016   -3.3544015    4.8993456
 C   -2.0353266   -1.2422032    5.0183541
 H   -1.5034984   -1.2346691    4.0550430
 H   -1.2680164   -1.1754297    5.8033362
 H   -2.6487378   -0.3297905    5.0637892
 C   -2.7817802   -5.9816697    6.7313481
 H   -2.0587618   -6.5551563    6.1312920
 H   -3.6134059   -6.6540846    6.9882499
 H   -2.2520293   -5.7063186    7.6578191
 H    0.4650372   -1.9345310   12.2867084
 C    0.5393780   -1.8371103   11.2006766
 C    0.7058242   -1.5720660    8.4276918
 C    0.7388490   -2.9734787   10.3961986
 C    0.4240808   -0.5739499   10.6220089
 C    0.5028259   -0.4435146    9.2320753
 C    0.8373585   -2.8521162    8.9754345
 H    0.2669950    0.3046824   11.2524850
 H    0.4035620    0.5430122    8.7702643
 H    0.7599692   -1.4409351    7.3452512
 C    0.8282606   -4.3318018   10.9785795
 C    1.0098603   -7.0294889   11.6841502
 C    0.7899155   -4.6931946   12.3348149
 N    0.9514418   -5.3150848   10.0658954
 C    1.0431483   -6.6318166   10.3383910
 C    0.8831431   -6.0465953   12.6693660
 H    0.6919285   -3.9352759   13.1116631
 H    0.8571911   -6.3421068   13.7214329
 H    1.0830411   -8.0820331   11.9568807
 C    1.1560983   -7.4910982    9.1379534
 C    1.2809713   -9.0576313    6.8252340
 C    1.1960382   -8.8930167    9.2312147
 C    1.1963780   -6.8470603    7.8622723
 C    1.2467571   -7.6599670    6.7268708
 C    1.2620678   -9.6760092    8.0785949
 H    1.1677881   -9.3834513   10.2075637
 H    1.2597110   -7.2009882    5.7367981
 H    1.2919469  -10.7654250    8.1589471
 H    1.3236916   -9.6652233    5.9166642
Au    1.0911374   -4.7457585    8.0515735
 C    1.3070684   -4.2243394    6.0620947
 N    2.3670808   -4.2484164    5.3625108
 C    3.6822654   -4.5975804    5.6886836
 C    6.3457527   -5.3710084    6.1558887
 C    4.4804973   -3.8557736    6.5972185
 C    4.2556061   -5.6655074    4.9434008
 C    5.5724792   -6.0505422    5.2132183
 C    5.8032569   -4.2706272    6.8153455
 H    6.0026634   -6.8861502    4.6537624
 H    6.4201420   -3.6982039    7.5145206
 H    7.3768704   -5.6773158    6.3493877
 C    3.9857201   -2.6012875    7.2731829
 H    3.4612468   -2.8088455    8.2180595
 H    3.2828517   -2.0475685    6.6347633
 H    4.8304313   -1.9352145    7.5054803
 C    3.4695514   -6.3493946    3.8549956
 H    2.6447755   -6.9614399    4.2519072
 H    4.1177058   -7.0103665    3.2614174
 H    3.0060297   -5.6098112    3.1830237
79
 CNCAu_2_CNXyl.xyz   Energy = -2091.74051
 H   -0.1680387    0.0903060   -0.0155814
 C   -0.2975794   -0.0438185    1.0613758
 C   -0.6402461   -0.3689119    3.8131536
 C   -0.1396962   -1.3132817    1.6446855
 C   -0.6271263    1.0592615    1.8486208
 C   -0.8017846    0.8936561    3.2252256
 C   -0.3042680   -1.4942079    3.0536397
 H   -0.7498102    2.0428306    1.3882435
 H   -1.0660333    1.7515068    3.8504057
 H   -0.7794429   -0.4630649    4.8914992
 C    0.1879250   -2.5042050    0.8278583
 C    0.7798986   -4.9616598   -0.3632437
 C    0.4208758   -2.5612792   -0.5561140
 N    0.2579453   -3.6523345    1.5276342
 C    0.5382568   -4.8669988    1.0164349
 C    0.7166102   -3.7980718   -1.1346564
 H    0.3749552   -1.6601574   -1.1671386
 H    0.9029018   -3.8565652   -2.2102132
 H    1.0135621   -5.9211372   -0.8243743
 C    0.5375731   -5.9609934    2.0148844
 C    0.4239532   -7.9850199    3.9409516
 C    0.7448234   -7.3022594    1.6473484
 C    0.2833100   -5.6145766    3.3771397
 C    0.2181873   -6.6493954    4.3132409
 C    0.6950823   -8.3119977    2.6086949
 H    0.9368199   -7.5677314    0.6045586
 H   -0.0141607   -6.4138310    5.3546072
 H    0.8567760   -9.3525804    2.3165124
 H    0.3691884   -8.7748041    4.6957735
Au   -0.0128529   -3.5290354    3.6154915
 C   -0.1926947   -3.4619320    5.6675551
 N   -1.0285420   -4.2078173    6.2182857
 C   -1.4814675   -4.4806178    7.5117818
 C   -2.5780791   -5.1015605   10.0207036
 C   -0.6340766   -4.9506044    8.5470386
 C   -2.8848320   -4.3852992    7.7162624
 C   -3.4067131   -4.6775717    8.9795501
 C   -1.2119521   -5.2512443    9.7901411
 H   -4.4848942   -4.5890802    9.1405022
 H   -0.5639719   -5.6164580   10.5923792
 H   -3.0001608   -5.3369016   11.0008848
 C    0.8450885   -5.1739432    8.3467841
 H    1.4266730   -4.2471693    8.4770625
 H    1.0769151   -5.5465632    7.3387570
 H    1.2254660   -5.9036461    9.0769539
 C   -3.7887712   -4.0015337    6.5732959
 H   -3.6059869   -2.9729172    6.2184544
 H   -4.8469118   -4.0742167    6.8649496
 H   -3.6145019   -4.6555305    5.7034392
 H    6.2380001   -1.9580908    6.5251985
 C    5.4008203   -2.5640310    6.1694492
 C    3.2754007   -4.1254182    5.2518149
 C    4.0766455   -2.1817804    6.4480028
 C    5.6629731   -3.7218799    5.4374417
 C    4.5979565   -4.5035317    4.9811547
 C    2.9785883   -2.9686262    5.9802115
 H    6.6948481   -4.0130062    5.2256851
 H    4.7940150   -5.4151466    4.4093564
 H    2.4655879   -4.7545168    4.8756188
 C    3.7714009   -0.9654149    7.2369205
 C    2.8017428    1.2150846    8.6905481
 C    4.6796189   -0.0526636    7.7980139
 N    2.4572480   -0.7437308    7.4254378
 C    1.9243701    0.2814957    8.1159745
 C    4.1767332    1.0324908    8.5203465
 H    5.7540443   -0.1862381    7.6748203
 H    4.8718403    1.7513027    8.9619586
 H    2.4216754    2.0645057    9.2576520
 C    0.4439877    0.2706772    8.1735078
 C   -2.3492091    0.1888069    8.2690274
 C   -0.2727220    1.2606839    8.8681340
 C   -0.2434129   -0.7892836    7.5038952
 C   -1.6400370   -0.7994515    7.5729317
 C   -1.6661010    1.2216760    8.9168848
 H    0.2556725    2.0695280    9.3790740
 H   -2.1980352   -1.5942733    7.0764652
 H   -2.2161427    1.9937778    9.4604933
 H   -3.4415332    0.1488136    8.3060860
Au    1.1088276   -2.1255699    6.5587150
60
 CNCAu_AuCNC.xyz   Energy = -1688.92383
 H   -1.3069840   -0.1185040    0.2069702
 C   -1.2639306   -0.3455016    1.2753789
 C   -1.1606846   -0.9050488    4.0114285
 C   -0.8063319   -1.5987312    1.7188951
 C   -1.6684790    0.6233983    2.1933345
 C   -1.6158209    0.3416156    3.5617638
 C   -0.7473283   -1.9012796    3.1179815
 H   -2.0236307    1.5953066    1.8417265
 H   -1.9315686    1.0979313    4.2862868
 H   -1.1294124   -1.0999384    5.0856828
 C   -0.3698667   -2.6465700    0.7655931
 C    0.5333885   -4.8635924   -0.6836964
 C   -0.3327349   -2.5847317   -0.6372080
 N    0.0368639   -3.7892841    1.3503450
 C    0.4821626   -4.8925809    0.7197190
 C    0.1216799   -3.7021029   -1.3438613
 H   -0.6504166   -1.6860102   -1.1655362
 H    0.1560011   -3.6667905   -2.4359078
 H    0.8858196   -5.7267898   -1.2480112
 C    0.8605009   -6.0005594    1.6288941
 C    1.5538729   -8.0584899    3.3898980
 C    1.3419863   -7.2255895    1.1348531
 C    0.7187014   -5.7868102    3.0385216
 C    1.0750817   -6.8401574    3.8898599
 C    1.6886477   -8.2530552    2.0118871
 H    1.4483707   -7.3849647    0.0586591
 H    0.9784996   -6.7136561    4.9704170
 H    2.0623236   -9.2027623    1.6209892
 H    1.8236626   -8.8611257    4.0824376
Au   -0.0238383   -3.8551827    3.4412052
 H    3.4461111   -2.5980829    9.4461809
 C    3.2815362   -2.6498077    8.3667698
 C    2.8825704   -2.7764740    5.6037356
 C    2.0579822   -3.1161774    7.8548206
 C    4.3007066   -2.2483487    7.5035393
 C    4.0993876   -2.3129505    6.1214523
 C    1.8374351   -3.1864260    6.4409720
 H    5.2492275   -1.8866551    7.9083289
 H    4.8956077   -2.0001655    5.4396593
 H    2.7504233   -2.8175674    4.5203245
 C    0.9589268   -3.5520163    8.7488970
 C   -1.3329122   -4.4592995   10.0738599
 C    0.9382877   -3.5756777   10.1531734
 N   -0.1439779   -3.9740168    8.1018008
 C   -1.2792435   -4.4219415    8.6707193
 C   -0.2153893   -4.0324200   10.7972325
 H    1.8018614   -3.2457753   10.7303943
 H   -0.2442579   -4.0562560   11.8897427
 H   -2.2253511   -4.8131335   10.5897027
 C   -2.3284864   -4.8183898    7.7016525
 C   -4.2707756   -5.5535878    5.8300202
 C   -3.5748380   -5.3099875    8.1277292
 C   -2.0340908   -4.6856116    6.3057638
 C   -3.0310591   -5.0640166    5.3976335
 C   -4.5447891   -5.6774355    7.1954303
 H   -3.7957284   -5.4088358    9.1937024
 H   -2.8427304   -4.9778525    4.3251889
 H   -5.5113740   -6.0592165    7.5335403
 H   -5.0277539   -5.8403599    5.0942417
Au   -0.0898419   -3.9259570    6.0102848
48
 CNCAuC2MeHPh_trans.xyz   Energy = -1192.56717
 H   -0.5549827    0.0652688    0.4200152
 C   -0.4754240   -0.2635197    1.4594170
 C   -0.2819570   -1.0803085    4.1287826
 C   -0.2407010   -1.6153947    1.7638783
 C   -0.6117699    0.6750933    2.4830241
 C   -0.5167834    0.2659278    3.8168623
 C   -0.1355923   -2.0416962    3.1248677
 H   -0.7947514    1.7245388    2.2395741
 H   -0.6281140    0.9996515    4.6204202
 H   -0.2187241   -1.3826033    5.1777074
 C   -0.0969023   -2.6468625    0.7085178
 C    0.2351357   -4.8665650   -0.9611761
 C   -0.1544012   -2.4762079   -0.6835161
 N    0.1152499   -3.8919956    1.1811221
 C    0.2872066   -5.0023197    0.4351390
 C    0.0126784   -3.5970715   -1.5021852
 H   -0.3247215   -1.4917033   -1.1186985
 H   -0.0300152   -3.4779497   -2.5879084
 H    0.3665861   -5.7314160   -1.6110619
 C    0.5124919   -6.2342821    1.2277103
 C    0.9184940   -8.5132158    2.7993364
 C    0.7022648   -7.4881438    0.6216767
 C    0.5281337   -6.1112920    2.6521867
 C    0.7299008   -7.2666314    3.4116539
 C    0.9063222   -8.6245003    1.4053484
 H    0.6904358   -7.5857645   -0.4669773
 H    0.7339512   -7.1984882    4.5026869
 H    1.0532152   -9.5965211    0.9281385
 H    1.0736677   -9.4040669    3.4147455
Au    0.2169752   -4.1163779    3.2492309
 C    0.4260189   -4.3236726    5.2663544
 C   -0.5243160   -4.7097515    6.1442552
 H   -0.1855775   -4.7993668    7.1872483
 C   -1.9433410   -5.0711204    5.9786555
 C   -4.6711955   -5.8436796    5.8285009
 C   -2.7177799   -4.8034746    4.8307884
 C   -2.5875003   -5.7208240    7.0543636
 C   -3.9263192   -6.1061203    6.9823194
 C   -4.0577691   -5.1864333    4.7569355
 H   -2.2721006   -4.2704855    3.9891390
 H   -2.0152139   -5.9302833    7.9629937
 H   -4.3910783   -6.6129695    7.8326214
 H   -4.6310612   -4.9615965    3.8532628
 H   -5.7210373   -6.1416253    5.7671679
 C    1.8285385   -4.0206980    5.7350088
 H    2.5674006   -4.6828803    5.2508739
 H    1.9251067   -4.1435995    6.8275378
 H    2.1243561   -2.9880013    5.4804547
47
 CNCAu_C2MePh_bindTS.xyz   Energy = -1191.89449
 H   -0.7498647   -0.0003617   -0.5457897
 C   -0.6798667   -0.1420670    0.5360111
 C   -0.5096289   -0.4779083    3.3007452
 C   -0.4055421   -1.4122019    1.0724718
 C   -0.8678059    0.9561100    1.3762995
 C   -0.7811698    0.7872467    2.7614181
 C   -0.3162286   -1.6040455    2.4893919
 H   -1.0808385    1.9399764    0.9507027
 H   -0.9255655    1.6454088    3.4248114
 H   -0.4471771   -0.5835085    4.3886106
 C   -0.1951563   -2.5905723    0.1882734
 C    0.2796842   -5.0338151   -1.0998679
 C   -0.2015264   -2.6414529   -1.2171839
 N    0.0360418   -3.7405884    0.8356312
 C    0.2780215   -4.9463185    0.3038898
 C    0.0360738   -3.8716855   -1.8395398
 H   -0.3832288   -1.7460738   -1.8118365
 H    0.0351518   -3.9254708   -2.9314579
 H    0.4684197   -5.9815642   -1.6043382
 C    0.5177276   -6.0264292    1.2986433
 C    0.9659503   -8.0350640    3.1942078
 C    0.7619095   -7.3488890    0.8890502
 C    0.4943320   -5.6839554    2.6896810
 C    0.7216030   -6.7181155    3.6072179
 C    0.9863417   -8.3520547    1.8326771
 H    0.7769101   -7.6065279   -0.1733268
 H    0.7056048   -6.4970073    4.6789347
 H    1.1749379   -9.3777838    1.5058442
 H    1.1401486   -8.8183018    3.9382575
Au    0.0907455   -3.6247710    2.9941608
 C   -0.8564920   -3.5769923    5.9323966
 C    0.3362238   -3.4011358    5.7036238
 C   -2.2566374   -3.7840965    6.1151204
 C   -5.0181519   -4.1904656    6.4813563
 C   -3.1768075   -2.7420629    5.8611796
 C   -2.7480813   -5.0346470    6.5520155
 C   -4.1162513   -5.2306359    6.7332151
 C   -4.5433128   -2.9488031    6.0439343
 H   -2.8050379   -1.7770422    5.5113402
 H   -2.0431123   -5.8461500    6.7438400
 H   -4.4830068   -6.2033554    7.0709100
 H   -5.2444703   -2.1353940    5.8403094
 H   -6.0903112   -4.3484399    6.6227780
 C    1.7772427   -3.1461270    5.8074125
 H    2.0631909   -3.0035155    6.8631961
 H    2.0623366   -2.2427185    5.2461433
 H    2.3616739   -3.9866262    5.4016386
78
 CNCAuC2MePh_HAuCNC_TS.xyz   Energy = -2036.95520
 H   -0.9325216   -0.3750286   -0.2314073
 C   -0.9817703   -0.4916934    0.8543823
 C   -1.1236295   -0.7665033    3.6330047
 C   -0.5908112   -1.6980012    1.4606316
 C   -1.4396758    0.5725309    1.6324082
 C   -1.5118967    0.4340836    3.0219060
 C   -0.6550821   -1.8488663    2.8814617
 H   -1.7414219    1.5077452    1.1542420
 H   -1.8728325    1.2655822    3.6343098
 H   -1.1929212   -0.8547532    4.7210875
 C   -0.1037445   -2.8524743    0.6662582
 C    0.8599626   -5.2261556   -0.4577746
 C    0.0603867   -2.9386059   -0.7254682
 N    0.2124964   -3.9355991    1.4022390
 C    0.6845951   -5.1057797    0.9303785
 C    0.5417870   -4.1332995   -1.2692309
 H   -0.1804955   -2.0933765   -1.3700678
 H    0.6743323   -4.2135230   -2.3513468
 H    1.2378625   -6.1502083   -0.8950239
 C    0.9592273   -6.1176001    1.9791668
 C    1.4471690   -7.9770929    4.0117698
 C    1.4343714   -7.4026505    1.6651921
 C    0.7209591   -5.7457983    3.3395003
 C    0.9725128   -6.6975625    4.3319716
 C    1.6789355   -8.3301384    2.6786247
 H    1.6142629   -7.6890813    0.6256815
 H    0.7898988   -6.4423543    5.3794051
 H    2.0474204   -9.3279459    2.4276411
 H    1.6353521   -8.7036441    4.8077033
Au   -0.0053339   -3.7680624    3.4792749
 C   -1.2590681   -4.0719735    6.1030357
 C   -0.1932431   -3.5621679    5.5443778
 H    2.5852927   -5.4250276   12.7982848
 C    2.3256003   -5.4359626   11.7363782
 C    1.6830145   -5.4794463    9.0175022
 C    1.1558669   -4.8024352   11.2830253
 C    3.1702013   -6.0884578   10.8371720
 C    2.8474708   -6.1103170    9.4771026
 C    0.8142909   -4.8155843    9.8913373
 H    4.0780591   -6.5784524   11.1980935
 H    3.5069843   -6.6205971    8.7688811
 H    1.4519030   -5.5068517    7.9491131
 C    0.2371002   -4.1036290   12.2188666
 C   -1.7339448   -2.6989613   13.6239918
 C    0.3637172   -3.9464504   13.6090926
 N   -0.8422239   -3.5631418   11.6265614
 C   -1.8263011   -2.8761119   12.2332332
 C   -0.6320557   -3.2413270   14.2928250
 H    1.2168298   -4.3610451   14.1461721
 H   -0.5464544   -3.1103182   15.3748488
 H   -2.5001857   -2.1509213   14.1723021
 C   -2.8889101   -2.3981562   11.3118721
 C   -4.8708696   -1.5423694    9.5314323
 C   -4.0011843   -1.6779252   11.7803005
 C   -2.7532642   -2.6991601    9.9174645
 C   -3.7637442   -2.2584456    9.0555615
 C   -4.9898419   -1.2497501   10.8934067
 H   -4.1041803   -1.4481969   12.8441900
 H   -3.6951460   -2.4820728    7.9880359
 H   -5.8525600   -0.6914921   11.2657739
 H   -5.6466144   -1.2129077    8.8338541
Au   -0.9935550   -3.7892778    9.5325789
 H   -1.1056964   -3.9381350    7.9321087
 C   -2.5304593   -4.6979344    5.9201505
 C   -5.0647954   -5.9071944    5.5926290
 C   -3.6028329   -3.9928732    5.3139968
 C   -2.7701844   -6.0214326    6.3683523
 C   -4.0193729   -6.6136295    6.2021229
 C   -4.8480284   -4.5964470    5.1494856
 H   -3.4336193   -2.9713597    4.9665281
 H   -1.9586528   -6.5721101    6.8488364
 H   -4.1829222   -7.6367245    6.5510360
 H   -5.6585775   -4.0403712    4.6706063
 H   -6.0441435   -6.3756004    5.4659985
 C    0.9488506   -2.8161313    6.1819561
 H    1.0305556   -1.7987500    5.7652525
 H    1.9093119   -3.3196667    5.9836882
 H    0.8131875   -2.7408500    7.2716633
47
 CNCAu_C2MePh_trans.xyz   Energy = -1191.90888
 H   -0.5861829   -0.0496447    0.0941821
 C   -0.6230042   -0.3227573    1.1520115
 C   -0.7322988   -0.9972571    3.8634349
 C   -0.3454056   -1.6391397    1.5591833
 C   -0.9512329    0.6521047    2.0950451
 C   -1.0060327    0.3141427    3.4508653
 C   -0.3971952   -1.9952822    2.9433197
 H   -1.1657089    1.6736927    1.7715821
 H   -1.2639888    1.0766907    4.1916624
 H   -0.7850212   -1.2428615    4.9279799
 C    0.0106101   -2.7018003    0.5870450
 C    0.7270916   -4.9578108   -0.9046368
 C    0.1528179   -2.5903405   -0.8054487
 N    0.2229965   -3.9103788    1.1428003
 C    0.5766488   -5.0341097    0.4893476
 C    0.5090147   -3.7288403   -1.5343909
 H   -0.0082026   -1.6373768   -1.3092150
 H    0.6231423   -3.6556944   -2.6190564
 H    1.0101409   -5.8357360   -1.4851588
 C    0.7655197   -6.2150886    1.3674360
 C    1.1090248   -8.3968976    3.0857010
 C    1.1117888   -7.4760897    0.8520426
 C    0.5845989   -6.0325490    2.7743652
 C    0.7613690   -7.1425898    3.6059926
 C    1.2843045   -8.5642856    1.7084459
 H    1.2478280   -7.6177625   -0.2232975
 H    0.6227472   -7.0337633    4.6855296
 H    1.5534652   -9.5418864    1.3009436
 H    1.2429569   -9.2488675    3.7587368
Au    0.0549212   -4.0390939    3.2286763
 C   -1.2673591   -4.4519542    5.7876316
 C   -0.1045359   -4.1698766    5.3038960
 C    1.1934163   -3.9183857    6.0377464
 H    1.9649879   -4.6402563    5.7232509
 H    1.0584201   -4.0018073    7.1276277
 H    1.5820836   -2.9125962    5.8083791
 C   -2.5767261   -4.7619477    6.1384526
 C   -5.2392924   -5.3950651    6.8899682
 C   -3.5383181   -3.7345215    6.4008409
 C   -3.0088123   -6.1207190    6.2666986
 C   -4.3136477   -6.4197044    6.6346914
 C   -4.8383331   -4.0548123    6.7678448
 H   -3.2309834   -2.6912160    6.3037007
 H   -2.2926628   -6.9200474    6.0649569
 H   -4.6216386   -7.4651008    6.7239984
 H   -5.5560479   -3.2529291    6.9615073
 H   -6.2642635   -5.6387869    7.1796838
50
 CNCAuCHNXyl_copl.xyz   Energy = -1247.88484
 H    2.0099007   -0.4237727    0.3249074
 C    1.9370965   -0.7037189    1.3790191
 C    1.7763515   -1.4092397    4.0840371
 C    1.2395136   -1.8622113    1.7631836
 C    2.5483511    0.0996203    2.3421801
 C    2.4700694   -0.2555458    3.6928918
 C    1.1484499   -2.2248574    3.1421703
 H    3.0888148    0.9995103    2.0380696
 H    2.9547691    0.3698922    4.4482413
 H    1.7285241   -1.6971644    5.1381657
 C    0.5869804   -2.7517022    0.7761079
 C   -0.7563056   -4.6673927   -0.7552317
 C    0.5339688   -2.6050941   -0.6193175
 N   -0.0201663   -3.8258076    1.3202919
 C   -0.6856983   -4.7821320    0.6414682
 C   -0.1403932   -3.5723837   -1.3687528
 H    1.0077936   -1.7542515   -1.1084341
 H   -0.1887372   -3.4704936   -2.4559789
 H   -1.2811192   -5.4138587   -1.3508964
 C   -1.2654568   -5.8438546    1.4987858
 C   -2.3348689   -7.8061746    3.1827745
 C   -1.9856276   -6.9240342    0.9612960
 C   -1.0717158   -5.7346392    2.9109043
 C   -1.6177878   -6.7296698    3.7237454
 C   -2.5190312   -7.9033995    1.8006262
 H   -2.1353658   -7.0088473   -0.1180479
 H   -1.4899771   -6.6791504    4.8100697
 H   -3.0773822   -8.7411361    1.3757900
 H   -2.7506475   -8.5720293    3.8437445
Au    0.0476567   -4.0058398    3.4000826
 C    0.0487277   -4.2178941    5.4188955
 H   -0.7195435   -4.9217092    5.8064944
 N    0.8496324   -3.6399385    6.2058538
 C    0.8136365   -3.8239803    7.6079245
 C    0.8744750   -4.0986504   10.3902585
 C   -0.1724057   -3.1778676    8.3887247
 C    1.8415369   -4.5862127    8.2089809
 C    1.8470488   -4.7180953    9.6030880
 C   -0.1192966   -3.3310350    9.7815640
 H    2.6350439   -5.3121434   10.0751252
 H   -0.8740549   -2.8314080   10.3958905
 H    0.8971394   -4.2054737   11.4776282
 C   -1.2378002   -2.3210889    7.7463075
 H   -1.9736370   -2.9203155    7.1848091
 H   -0.8015352   -1.6080350    7.0281632
 H   -1.7901924   -1.7499935    8.5068313
 C    2.8975736   -5.2379880    7.3528463
 H    2.4800426   -6.0544220    6.7387445
 H    3.7039242   -5.6609468    7.9698074
 H    3.3350358   -4.5139607    6.6460896
50
 CNCAuCHNXyl.xyz   Energy = -1247.88487
 H    1.0856028    0.0661094    0.2466605
 C    0.9918167   -0.1687555    1.3099506
 C    0.7603752   -0.7447751    4.0334462
 C    0.6285259   -1.4609569    1.7253059
 C    1.2375342    0.8317443    2.2516340
 C    1.1213515    0.5435772    3.6143811
 C    0.5080397   -1.7665917    3.1164615
 H    1.5192037    1.8346176    1.9215422
 H    1.3124288    1.3249234    4.3555269
 H    0.6784066   -0.9416383    5.1075722
 C    0.3607583   -2.5509419    0.7566212
 C   -0.2083280   -4.8447522   -0.7366304
 C    0.4236916   -2.4936477   -0.6439641
 N    0.0209968   -3.7252343    1.3258169
 C   -0.2625439   -4.8667499    0.6662883
 C    0.1354287   -3.6502880   -1.3746634
 H    0.6923054   -1.5684790   -1.1533038
 H    0.1811516   -3.6195528   -2.4663431
 H   -0.4284883   -5.7407661   -1.3165359
 C   -0.5991703   -6.0063155    1.5488900
 C   -1.2461405   -8.0977388    3.2884419
 C   -0.9348821   -7.2726563    1.0388291
 C   -0.5810074   -5.7786766    2.9593394
 C   -0.9125240   -6.8378509    3.8048691
 C   -1.2551198   -8.3169007    1.9069362
 H   -0.9503261   -7.4503677   -0.0396133
 H   -0.9187089   -6.6607701    4.8841779
 H   -1.5146910   -9.2995562    1.5051647
 H   -1.5025389   -8.9142156    3.9698752
Au   -0.0455704   -3.7887653    3.4125475
 C   -0.0677352   -3.7892259    5.4429914
 H    0.4206367   -2.9049122    5.9068668
 N   -0.5996374   -4.6812429    6.1611452
 C   -0.5958423   -4.6308600    7.5749259
 C   -0.6818126   -4.6651967   10.3696551
 C    0.5605544   -5.0028346    8.2980867
 C   -1.7994069   -4.2973947    8.2371339
 C   -1.8170499   -4.3128136    9.6373648
 C    0.4913387   -5.0122784    9.6985308
 H   -2.7428535   -4.0502584   10.1574828
 H    1.3788137   -5.3030169   10.2681742
 H   -0.7143565   -4.6788897   11.4619497
 C    1.8282529   -5.4073506    7.5835471
 H    2.3156231   -4.5545760    7.0819249
 H    1.6264961   -6.1566054    6.8006755
 H    2.5553277   -5.8336440    8.2901350
 C   -3.0260534   -3.9357371    7.4385632
 H   -2.9021935   -2.9748955    6.9099867
 H   -3.9107243   -3.8506995    8.0864666
 H   -3.2280095   -4.6908255    6.6613003
49
 CNCAu_CNXyl_bind27.xyz   Energy = -1247.22713
 H    0.1936371    0.2572778    0.0995087
 C   -0.2581250    0.0174715    1.0657953
 C   -1.4187421   -0.5704618    3.5376187
 C   -0.3234888   -1.3138481    1.5127312
 C   -0.7693187    1.0511113    1.8509970
 C   -1.3508222    0.7553232    3.0879317
 C   -0.9140622   -1.6343680    2.7785597
 H   -0.7144968    2.0840322    1.4980871
 H   -1.7546958    1.5628470    3.7059594
 H   -1.8812265   -0.7742523    4.5080034
 C    0.2148997   -2.4278157    0.6901245
 C    1.0970089   -4.7971206   -0.5261651
 C    0.8258608   -2.3692099   -0.5752880
 N    0.0921724   -3.6438298    1.2432584
 C    0.4818556   -4.8244411    0.7382189
 C    1.2583128   -3.5624297   -1.1636445
 H    0.9594191   -1.4172304   -1.0891396
 H    1.7336953   -3.5292121   -2.1475625
 H    1.4395195   -5.7160171   -1.0021032
 C    0.1960883   -5.9953624    1.6058387
 C   -0.3701075   -8.1701167    3.2700830
 C    0.5535566   -7.2980259    1.2159881
 C   -0.4585720   -5.7606998    2.8582454
 C   -0.7278837   -6.8735701    3.6647887
 C    0.2721495   -8.3836058    2.0459137
 H    1.0551468   -7.4741741    0.2606006
 H   -1.2300249   -6.7285732    4.6258498
 H    0.5528793   -9.3938683    1.7374913
 H   -0.5939813   -9.0202701    3.9215356
Au   -0.8545323   -3.7117149    3.1600689
 C   -1.7065071   -4.3418902    6.9139616
 N   -1.0927382   -4.1641634    7.9036062
 C   -0.3623678   -3.9603985    9.0645246
 C    1.1116355   -3.5522507   11.3777171
 C    0.3065325   -5.0611479    9.6453770
 C   -0.3143764   -2.6610420    9.6173654
 C    0.4375397   -2.4826005   10.7851032
 C    1.0440454   -4.8272600   10.8123750
 H    0.4930493   -1.4869190   11.2326259
 H    1.5730667   -5.6611150   11.2809671
 H    1.6948003   -3.3909211   12.2878474
 C    0.2204317   -6.4281272    9.0206379
 H    0.6084163   -6.4226737    7.9887372
 H   -0.8243602   -6.7752627    8.9599849
 H    0.7944813   -7.1636998    9.6011862
 C   -1.0489333   -1.5210285    8.9636658
 H   -0.7007531   -1.3597200    7.9300605
 H   -0.9067165   -0.5870968    9.5251250
 H   -2.1307147   -1.7250527    8.9011263
80
 CNCAu_CNXyl_HAuCNC_TS.xyz   Energy = -2092.29480
 H    0.6507732    0.2957415    0.2760710
 C    0.3531440    0.0249969    1.2923172
 C   -0.4118773   -0.6436170    3.8951830
 C    0.3952354   -1.3151662    1.7141478
 C   -0.0698411    1.0264038    2.1668957
 C   -0.4497854    0.6914793    3.4699309
 C    0.0024359   -1.6699212    3.0413072
 H   -0.1014478    2.0661634    1.8321670
 H   -0.7781189    1.4738802    4.1602326
 H   -0.7119853   -0.8797266    4.9192995
 C    0.8603315   -2.4021804    0.8206722
 C    1.7087082   -4.6980383   -0.5295291
 C    1.3484735   -2.2895699   -0.4904529
 N    0.8098122   -3.6317288    1.3703503
 C    1.2126309   -4.7759718    0.7814423
 C    1.7655000   -3.4481321   -1.1518419
 H    1.4063150   -1.3188581   -0.9823697
 H    2.1495637   -3.3741838   -2.1725079
 H    2.0456800   -5.5934515   -1.0514165
 C    1.0741813   -5.9815583    1.6306101
 C    0.7642627   -8.2123536    3.2905045
 C    1.3987659   -7.2659497    1.1602007
 C    0.5900433   -5.8015969    2.9616178
 C    0.4381763   -6.9345717    3.7660563
 C    1.2469817   -8.3782216    1.9886452
 H    1.7669757   -7.4066047    0.1406880
 H    0.0483185   -6.8333412    4.7825172
 H    1.4990036   -9.3741574    1.6161302
 H    0.6355738   -9.0824891    3.9404371
Au    0.1561547   -3.7630132    3.3648933
 C   -0.5098048   -3.9685607    5.2812335
 N    0.0015625   -3.6498058    6.3359627
 C    0.0050749   -3.5902681    7.7148558
 C    0.1203754   -3.4361866   10.4986455
 C    1.0483423   -4.2604766    8.4044360
 C   -0.9767956   -2.8333127    8.4048758
 C   -0.8900507   -2.7712390    9.8003514
 C    1.0778019   -4.1755331    9.7997949
 H   -1.6400831   -2.1936095   10.3478662
 H    1.8732247   -4.6920358   10.3442006
 H    0.1633702   -3.3755517   11.5887614
 C    2.0890191   -5.0312050    7.6352574
 H    2.5785649   -4.3932106    6.8807883
 H    1.6470673   -5.8779334    7.0830834
 H    2.8621413   -5.4316106    8.3065795
 C   -2.0782653   -2.1274712    7.6584736
 H   -1.6759005   -1.4272674    6.9074968
 H   -2.7134156   -1.5545648    8.3486922
 H   -2.7217730   -2.8386468    7.1155956
 H   -7.5764068   -4.9405823    2.5789348
 C   -6.5817653   -4.5165871    2.7408840
 C   -4.0466140   -3.4144016    3.1374001
 C   -5.7113874   -5.0860534    3.6861901
 C   -6.1898877   -3.4024031    1.9973659
 C   -4.9209922   -2.8512212    2.1971442
 C   -4.4056789   -4.5329925    3.8995612
 H   -6.8740648   -2.9661803    1.2649788
 H   -4.6080392   -1.9768219    1.6188738
 H   -3.0600490   -2.9617059    3.2726004
 C   -6.1122101   -6.2729506    4.4892790
 C   -6.4598439   -8.4775477    6.1788488
 C   -7.3215554   -6.9883466    4.4455882
 N   -5.1765524   -6.6911723    5.3554546
 C   -5.2654700   -7.7363279    6.1917309
 C   -7.4747775   -8.0860475    5.2990782
 H   -8.1228260   -6.7011121    3.7643868
 H   -8.4094169   -8.6529705    5.2764436
 H   -6.5971742   -9.3382066    6.8337344
 C   -4.0510952   -7.9545039    7.0240726
 C   -1.7566764   -8.3260380    8.5840379
 C   -3.9900841   -8.9980144    7.9635873
 C   -2.9386113   -7.0669057    6.8464507
 C   -1.8102885   -7.2840477    7.6477548
 C   -2.8468801   -9.1861226    8.7419068
 H   -4.8402833   -9.6724013    8.0959888
 H   -0.9468622   -6.6201490    7.5529768
 H   -2.8095814   -9.9994563    9.4711358
 H   -0.8601475   -8.4631489    9.1960872
Au   -3.3339600   -5.6024462    5.3712753
 H   -1.8940979   -4.7710095    5.3243298
49
 CNCAu_CNXyl.xyz   Energy = -1247.24969
 H   -0.1420870    0.1686645    0.3420258
 C   -0.3866500   -0.0660485    1.3812972
 C   -1.0491656   -0.6492247    4.0294060
 C   -0.3150706   -1.3908114    1.8477557
 C   -0.7830388    0.9630482    2.2352756
 C   -1.1157995    0.6698813    3.5614542
 C   -0.6435330   -1.7021894    3.2022070
 H   -0.8390861    1.9896766    1.8649461
 H   -1.4321703    1.4721896    4.2346077
 H   -1.3264191   -0.8536057    5.0663080
 C    0.1068687   -2.5053559    0.9683115
 C    0.8952355   -4.8369267   -0.3513105
 C    0.6195503   -2.4194466   -0.3355608
 N   -0.0092660   -3.7278521    1.5244604
 C    0.3773537   -4.8858383    0.9523379
 C    1.0028096   -3.5960123   -0.9852958
 H    0.7281582   -1.4533340   -0.8282918
 H    1.4082357   -3.5432825   -1.9990293
 H    1.2184829   -5.7470941   -0.8562033
 C    0.2158223   -6.0783916    1.8155551
 C   -0.1058815   -8.2883933    3.5000034
 C    0.4359893   -7.3797993    1.3300772
 C   -0.1695067   -5.8661365    3.1740642
 C   -0.3309630   -6.9937510    3.9866744
 C    0.2790841   -8.4825304    2.1696288
 H    0.7211700   -7.5408948    0.2871626
 H   -0.6445435   -6.8694163    5.0260571
 H    0.4493617   -9.4911185    1.7846831
 H   -0.2353637   -9.1501509    4.1614446
Au   -0.5257860   -3.7996031    3.5901980
 C   -1.1134944   -3.8947486    5.5576281
 N   -0.6197798   -3.8155432    6.6425347
 C   -0.1294441   -3.7452118    7.9174798
 C    0.8712206   -3.6038722   10.5213661
 C    0.4155396   -4.9137630    8.5168830
 C   -0.1829931   -2.5082972    8.6164907
 C    0.3261373   -2.4678870    9.9174932
 C    0.9100604   -4.8119959    9.8199479
 H    0.2914599   -1.5229430   10.4664744
 H    1.3343077   -5.7023017   10.2919908
 H    1.2638515   -3.5483535   11.5393580
 C    0.4456767   -6.2167641    7.7647603
 H    0.9840423   -6.1236397    6.8075696
 H   -0.5738731   -6.5617968    7.5225066
 H    0.9354868   -7.0015149    8.3581050
 C   -0.7730018   -1.2862617    7.9668286
 H   -0.1995979   -0.9889599    7.0729086
 H   -0.7805624   -0.4359675    8.6633036
 H   -1.8088268   -1.4664329    7.6340719
61
 CNCAu_H_AuCNC.xyz   Energy = -1689.48737
 H   -0.5068236    0.0019273    0.4885037
 C   -0.5142853   -0.2089284    1.5611699
 C   -0.5375609   -0.7232258    4.3090565
 C   -0.3583698   -1.5247594    2.0306373
 C   -0.6814102    0.8450639    2.4599934
 C   -0.6921945    0.5867702    3.8341126
 C   -0.3697225   -1.8029933    3.4348346
 H   -0.8023485    1.8657023    2.0881466
 H   -0.8214678    1.4106762    4.5419845
 H   -0.5452682   -0.8999917    5.3882490
 C   -0.1772897   -2.6650050    1.0980715
 C    0.1841141   -5.0611902   -0.3050054
 C   -0.1282872   -2.6413627   -0.3060426
 N   -0.0450847   -3.8599742    1.7004964
 C    0.1308616   -5.0496176    1.0991772
 C    0.0527375   -3.8483341   -0.9884076
 H   -0.2292056   -1.7045641   -0.8541228
 H    0.0923277   -3.8435827   -2.0808928
 H    0.3245876   -5.9933193   -0.8521587
 C    0.2445688   -6.1978994    2.0326792
 C    0.4508556   -8.3256097    3.8362268
 C    0.4359422   -7.5092237    1.5638154
 C    0.1534704   -5.9322902    3.4364873
 C    0.2598428   -7.0201601    4.3105312
 C    0.5396135   -8.5713471    2.4626996
 H    0.5061430   -7.7102084    0.4915618
 H    0.1896854   -6.8537527    5.3890714
 H    0.6888859   -9.5883779    2.0913245
 H    0.5305746   -9.1557652    4.5441950
Au   -0.1230306   -3.8692059    3.8217650
 H   -0.1907793   -3.8754305    5.5492731
 H   -3.6873303   -6.0300390   10.4383117
 C   -3.4548231   -5.9208912    9.3757218
 C   -2.8802593   -5.6560319    6.6527293
 C   -2.3312461   -5.1835215    8.9636590
 C   -4.2880096   -6.5226651    8.4321725
 C   -3.9994997   -6.3898030    7.0705053
 C   -2.0251196   -5.0390515    7.5727076
 H   -5.1602121   -7.0941779    8.7596532
 H   -4.6496630   -6.8609815    6.3276433
 H   -2.6725432   -5.5695485    5.5825526
 C   -1.4281732   -4.5329525    9.9453138
 C    0.4988663   -3.1703687   11.4520592
 C   -1.5213049   -4.5348283   11.3474011
 N   -0.3992924   -3.8640760    9.3956893
 C    0.5625444   -3.1882872   10.0484713
 C   -0.5493169   -3.8486626   12.0819085
 H   -2.3322785   -5.0582712   11.8539351
 H   -0.6103895   -3.8421047   13.1733628
 H    1.2481010   -2.6399367   12.0395933
 C    1.5687734   -2.5474847    9.1655884
 C    3.4344726   -1.3580012    7.4544212
 C    2.6419381   -1.8069174    9.6909311
 C    1.4157962   -2.7041242    7.7509205
 C    2.3665690   -2.0953904    6.9239056
 C    3.5733647   -1.2134684    8.8381398
 H    2.7584006   -1.6887755   10.7714597
 H    2.2764541   -2.1911546    5.8383203
 H    4.4055811   -0.6393229    9.2532915
 H    4.1621402   -0.8932563    6.7826689
Au   -0.2836300   -3.8727594    7.2762977
31
 CNCAuH.xyz   Energy = -845.05197
 H    0.0000000    0.1697223    0.1406379
 C    0.0000000   -0.0460130    1.2122158
 C    0.0000000   -0.5729272    3.9595154
 C    0.0000000   -1.3739943    1.6714493
 C    0.0000000    1.0135154    2.1203850
 C    0.0000000    0.7490499    3.4931829
 C    0.0000000   -1.6567940    3.0753045
 H    0.0000000    2.0439539    1.7565865
 H    0.0000000    1.5778802    4.2070244
 H    0.0000000   -0.7553461    5.0369832
 C    0.0000000   -2.5264187    0.7377306
 C    0.0000000   -4.9472406   -0.6660701
 C    0.0000000   -2.5084327   -0.6659742
 N    0.0000000   -3.7279159    1.3491602
 C    0.0000000   -4.9293652    0.7376364
 C    0.0000000   -3.7278099   -1.3499967
 H    0.0000000   -1.5658779   -1.2130692
 H    0.0000000   -3.7277667   -2.4430908
 H    0.0000000   -5.8897511   -1.2132405
 C    0.0000000   -6.0818630    1.6712642
 C    0.0000000   -8.2050509    3.4928275
 C    0.0000000   -7.4098086    1.2119233
 C    0.0000000   -5.7991749    3.0751401
 C    0.0000000   -6.8831126    3.9592658
 C    0.0000000   -8.4694072    2.1200067
 H    0.0000000   -7.6254545    0.1403275
 H    0.0000000   -6.7007786    5.0367481
 H    0.0000000   -9.4998208    1.7561346
 H    0.0000000   -9.0339403    4.2065993
Au    0.0000000   -3.7279981    3.4275088
 H    0.0000000   -3.7280588    4.9968834
50
 CNCAuNCHXyl.xyz   Energy = -1247.88083
 H    1.0022959    0.0196371    0.5132697
 C    1.0349211   -0.3437279    1.5437194
 C    1.1336994   -1.2514757    4.1918281
 C    0.6898589   -1.6726410    1.8455695
 C    1.4257107    0.5266272    2.5618874
 C    1.4751072    0.0727353    3.8845331
 C    0.7357415   -2.1425608    3.1926898
 H    1.6939241    1.5587988    2.3233893
 H    1.7838344    0.7550446    4.6818689
 H    1.1830840   -1.5932503    5.2293664
 C    0.2661030   -2.6383524    0.8073348
 C   -0.5930599   -4.7279312   -0.8417267
 C    0.1140360   -2.4138308   -0.5693504
 N   -0.0060526   -3.8757675    1.2785708
 C   -0.4324991   -4.9234315    0.5384699
 C   -0.3135207   -3.4689281   -1.3796861
 H    0.3225255   -1.4335414   -0.9973096
 H   -0.4356471   -3.3051839   -2.4534323
 H   -0.9324455   -5.5426016   -1.4810297
 C   -0.6803009   -6.1566112    1.3180385
 C   -1.1189021   -8.4313435    2.8845655
 C   -1.1073956   -7.3547154    0.7193814
 C   -0.4687966   -6.0894150    2.7281232
 C   -0.6916991   -7.2402308    3.4873628
 C   -1.3271767   -8.4887542    1.5020870
 H   -1.2692550   -7.4108158   -0.3602428
 H   -0.5261969   -7.2123788    4.5679522
 H   -1.6585216   -9.4185355    1.0331466
 H   -1.2883872   -9.3218437    3.4968708
Au    0.1790745   -4.1706616    3.3062207
 N    0.4975285   -4.5014672    5.2537865
 C   -0.4326711   -4.3051598    6.1058587
 C   -0.3048196   -4.5258872    7.5723478
 C   -0.1964012   -4.9089841   10.3632582
 C    0.9098687   -4.9437400    8.1870263
 C   -1.4601950   -4.3031274    8.3753266
 C   -1.3844551   -4.4999250    9.7597698
 C    0.9336374   -5.1257527    9.5779481
 H   -2.2745356   -4.3286700   10.3713323
 H    1.8670587   -5.4456893   10.0491013
 H   -0.1516715   -5.0583734   11.4453281
 C    2.1805391   -5.2011005    7.4175514
 H    2.4986583   -4.3152477    6.8479789
 H    2.0464414   -5.9895461    6.6623190
 H    2.9880417   -5.4955678    8.1055400
 C   -2.7867623   -3.8596767    7.7916385
 H   -2.7160551   -2.8854380    7.2806352
 H   -3.5371465   -3.7568876    8.5888619
 H   -3.1841554   -4.5799274    7.0579321
 H   -1.4308459   -3.9482120    5.8011775
49
 CNCAu_NCXyl2.xyz   Energy = -1247.26113
 H    0.2303229    0.0682124    0.8315240
 C    0.0710898   -0.3065450    1.8461781
 C   -0.3410257   -1.2375564    4.4419749
 C    0.0032723   -1.6888181    2.0933278
 C   -0.0656051    0.6078685    2.8914734
 C   -0.2736475    0.1402697    4.1923884
 C   -0.2044623   -2.1874327    3.4204268
 H   -0.0120035    1.6808280    2.6902688
 H   -0.3860963    0.8519812    5.0160352
 H   -0.5120379   -1.5734971    5.4699478
 C    0.1419541   -2.6722747    0.9841112
 C    0.3513905   -4.8294386   -0.7924260
 C    0.3511378   -2.4210995   -0.3839122
 N    0.0527325   -3.9550951    1.3583463
 C    0.1417296   -5.0440936    0.5819576
 C    0.4526283   -3.5127010   -1.2531838
 H    0.4334147   -1.4024195   -0.7631564
 H    0.6158511   -3.3318906   -2.3190223
 H    0.4347690   -5.6667164   -1.4855901
 C    0.0054468   -6.3354377    1.3060313
 C   -0.2534007   -8.7405049    2.7113019
 C    0.0700926   -7.5647051    0.6263443
 C   -0.1933964   -6.2947657    2.7229115
 C   -0.3177025   -7.5178296    3.3931932
 C   -0.0593975   -8.7649681    1.3260601
 H    0.2216102   -7.5940129   -0.4561678
 H   -0.4681611   -7.5186029    4.4771202
 H   -0.0089638   -9.7170476    0.7915098
 H   -0.3551059   -9.6803567    3.2626097
Au   -0.2534396   -4.3133828    3.4725636
 N   -0.3960024   -4.8290161    6.0076924
 C   -0.2204452   -4.2020424    6.9733103
 C    0.0158711   -3.4336736    8.1582566
 C    0.4877919   -1.9594243   10.4645290
 C   -1.0188907   -3.3153714    9.1213313
 C    1.2834783   -2.8203034    8.3329627
 C    1.4942431   -2.0848189    9.5043197
 C   -0.7551318   -2.5675620   10.2736192
 H    2.4623253   -1.6030996    9.6626160
 H   -1.5361720   -2.4624215   11.0308117
 H    0.6739381   -1.3799620   11.3724279
 C   -2.3559006   -3.9756276    8.9040141
 H   -2.2504304   -5.0659735    8.7808283
 H   -2.8437040   -3.6023790    7.9885307
 H   -3.0314233   -3.7902738    9.7508354
 C    2.3571047   -2.9509502    7.2841446
 H    2.5926831   -4.0074738    7.0770344
 H    3.2819368   -2.4485993    7.6002473
 H    2.0347931   -2.5068778    6.3277839
80
 CNCAu_NCXyl_HAuCNC_TS2.xyz   Energy = -2092.28859
 H    3.6495782   -3.3759790   -4.1340452
 C    3.5320952   -3.5909455   -3.0688371
 C    3.2444763   -4.1669032   -0.3483945
 C    3.6643633   -2.5673496   -2.1142470
 C    3.2560663   -4.8971046   -2.6642717
 C    3.1143270   -5.1847280   -1.3030691
 C    3.5133289   -2.8479888   -0.7222565
 H    3.1561412   -5.6900299   -3.4095779
 H    2.9026549   -6.2087522   -0.9819759
 H    3.1352114   -4.4163970    0.7090588
 C    3.9658349   -1.1707300   -2.4977776
 C    4.5127198    1.5520889   -2.8257913
 C    4.0936823   -0.6424181   -3.7917808
 N    4.1260698   -0.3277738   -1.4549774
 C    4.3810912    0.9966845   -1.5438443
 C    4.3687917    0.7194628   -3.9384533
 H    3.9748309   -1.2823101   -4.6658117
 H    4.4674066    1.1422502   -4.9415469
 H    4.7193797    2.6149060   -2.9499523
 C    4.4868858    1.6883427   -0.2409816
 C    4.7084656    2.8879142    2.2754284
 C    4.8188495    3.0508263   -0.1346235
 C    4.2492528    0.9106650    0.9302015
 C    4.3776508    1.5296693    2.1755500
 C    4.9248446    3.6491542    1.1211374
 H    5.0037579    3.6507558   -1.0295615
 H    4.2235569    0.9439273    3.0862081
 H    5.1837978    4.7079304    1.2001100
 H    4.8008306    3.3550474    3.2602239
Au    3.8111160   -1.1042085    0.4431064
 N    3.6064588   -1.7734918    2.3819273
 C    2.6189898   -2.1087543    3.0145327
 C    1.1668974   -2.3200116    2.9000541
 C   -1.5907620   -2.7465366    2.7162198
 C    0.6523257   -3.6334878    3.0424529
 C    0.3022465   -1.2125546    2.7078344
 C   -1.0749767   -1.4541994    2.6149858
 C   -0.7304846   -3.8237441    2.9307661
 H   -1.7508825   -0.6084108    2.4619161
 H   -1.1352250   -4.8351363    3.0230745
 H   -2.6681581   -2.9133827    2.6383402
 C    1.5570711   -4.8062902    3.3271458
 H    2.0073698   -4.7258996    4.3304451
 H    2.3958883   -4.8670991    2.6170952
 H    1.0006152   -5.7533893    3.2795910
 C    0.8309109    0.1973282    2.6186143
 H    1.4826510    0.4409756    3.4728716
 H    0.0058594    0.9238605    2.6019788
 H    1.4358038    0.3530949    1.7118769
 H    1.4440116   -1.2922761   10.5531957
 C    1.2636466   -1.2124475    9.4778818
 C    0.7812186   -0.9975395    6.7368384
 C    2.1535551   -1.7997140    8.5619735
 C    0.1393882   -0.5187915    9.0283080
 C   -0.1022417   -0.4141078    7.6556247
 C    1.9236837   -1.6942068    7.1505299
 H   -0.5460510   -0.0636398    9.7478255
 H   -0.9847008    0.1239397    7.2967186
 H    0.5632065   -0.9078336    5.6695267
 C    3.3535719   -2.5474013    9.0250296
 C    5.6914546   -4.0240313    9.4652625
 C    3.7696247   -2.7997867   10.3439460
 N    4.1146896   -3.0352852    8.0338027
 C    5.2444215   -3.7490810    8.1611408
 C    4.9401875   -3.5400475   10.5414468
 H    3.1972040   -2.4318305   11.1955568
 H    5.2757937   -3.7454937   11.5615037
 H    6.6011029   -4.5993073    9.6391034
 C    5.8665814   -4.1433483    6.8691435
 C    7.0217652   -4.8236342    4.4117275
 C    7.0607076   -4.8837522    6.8258204
 C    5.2210379   -3.7353985    5.6567587
 C    5.8299993   -4.0861444    4.4461485
 C    7.6358913   -5.2268416    5.6013791
 H    7.5523316   -5.1962294    7.7509700
 H    5.3733856   -3.7677868    3.5048719
 H    8.5640845   -5.8035206    5.5766668
 H    7.4745748   -5.0829736    3.4499921
Au    3.4500288   -2.6526847    6.0359670
 H    2.9695895   -2.3779362    4.4248746
80
 CNCAu_NCXyl_HAuCNC_TS.xyz   Energy = -2092.28981
 H    8.4239723    1.5145291    5.9238884
 C    7.3951516    1.2571788    5.6590415
 C    4.7530535    0.6166077    4.9945387
 C    7.1307751    0.2759176    4.6874176
 C    6.3421092    1.9135813    6.2960468
 C    5.0215374    1.5908349    5.9658514
 C    5.7869549   -0.0553877    4.3395971
 H    6.5512986    2.6748520    7.0516233
 H    4.1934165    2.0959989    6.4705977
 H    3.7142531    0.3760274    4.7580434
 C    8.2076712   -0.4635995    3.9979696
 C    9.9489379   -2.0778261    2.5197854
 C    9.5911348   -0.3659040    4.2115296
 N    7.7740910   -1.3401550    3.0636046
 C    8.5624409   -2.1553104    2.3246498
 C   10.4479536   -1.1768837    3.4641589
 H    9.9876058    0.3274258    4.9529073
 H   11.5269565   -1.1103433    3.6251615
 H   10.6236617   -2.7130630    1.9464800
 C    7.8273700   -3.0374142    1.3935862
 C    6.3311199   -4.6493304   -0.3345262
 C    8.4767368   -3.9146980    0.5072169
 C    6.4042761   -2.9662577    1.4225302
 C    5.6786253   -3.7743712    0.5449889
 C    7.7288150   -4.7206129   -0.3520851
 H    9.5680448   -3.9717005    0.4783531
 H    4.5860790   -3.7179107    0.5410906
 H    8.2364962   -5.4011734   -1.0400660
 H    5.7466186   -5.2778161   -1.0128953
Au    5.7401842   -1.5399106    2.8374670
 N    3.7541753   -1.7246599    2.4413282
 C    2.8318646   -2.1639705    3.1089226
 C    1.3898493   -2.3471786    2.9058058
 C   -1.3693254   -2.6968423    2.6092960
 C    0.8421147   -3.6536120    2.9543638
 C    0.5619739   -1.2134267    2.6958737
 C   -0.8171334   -1.4158190    2.5572036
 C   -0.5409198   -3.8041984    2.7980741
 H   -1.4654105   -0.5500751    2.3955953
 H   -0.9710340   -4.8090747    2.8258971
 H   -2.4480978   -2.8324474    2.4977212
 C    1.7287615   -4.8599094    3.1377006
 H    2.2890448   -4.8095240    4.0849930
 H    2.4778608   -4.9359619    2.3322258
 H    1.1384271   -5.7875808    3.1388103
 C    1.1403080    0.1767401    2.6001679
 H    1.6884898    0.4565350    3.5147744
 H    0.3468528    0.9212110    2.4408629
 H    1.8605321    0.2529685    1.7709568
 H    1.6493223   -0.9986038   10.5747781
 C    1.5161754   -0.9510494    9.4907173
 C    1.1495999   -0.8229948    6.7266007
 C    2.3261516   -1.7235112    8.6404583
 C    0.5281659   -0.1178421    8.9645990
 C    0.3431679   -0.0575250    7.5804118
 C    2.1563180   -1.6631199    7.2183797
 H   -0.0981749    0.4776490    9.6337461
 H   -0.4361969    0.5863015    7.1619363
 H    0.9756231   -0.7664469    5.6491158
 C    3.3711231   -2.6311763    9.1844344
 C    5.4151695   -4.4446216    9.7873452
 C    3.7256692   -2.8457037   10.5275726
 N    4.0403938   -3.3215233    8.2482801
 C    5.0304596   -4.2030334    8.4572099
 C    4.7497116   -3.7563934   10.8071242
 H    3.2191475   -2.3175153   11.3355030
 H    5.0377956   -3.9333126   11.8468274
 H    6.2132443   -5.1482200   10.0244442
 C    5.5832379   -4.8038159    7.2139843
 C    6.5907853   -5.9213878    4.8534020
 C    6.6034171   -5.7697201    7.2620572
 C    5.0437289   -4.3751419    5.9565493
 C    5.5717175   -4.9598050    4.7982048
 C    7.1081606   -6.3275422    6.0865825
 H    7.0102338   -6.0969280    8.2226249
 H    5.1858703   -4.6642850    3.8195962
 H    7.9008037   -7.0786651    6.1345982
 H    6.9800791   -6.3534191    3.9268782
Au    3.5150317   -2.9346057    6.2111562
 H    3.1346337   -2.5938674    4.6202948
49
 CNCAu_NCXyl.xyz   Energy = -1247.26121
 H    0.0907011    0.2051263    0.3993555
 C   -0.3160318   -0.0587529    1.3793519
 C   -1.3707880   -0.7082479    3.8793824
 C   -0.3346549   -1.3979902    1.8072101
 C   -0.8206807    0.9525135    2.1975920
 C   -1.3508784    0.6257570    3.4495591
 C   -0.8679615   -1.7500376    3.0885050
 H   -0.8035495    1.9910404    1.8572714
 H   -1.7536671    1.4143509    4.0926346
 H   -1.7990055   -0.9396480    4.8595237
 C    0.1932012   -2.4876807    0.9426413
 C    1.0789039   -4.8077158   -0.3546506
 C    0.7790300   -2.3841212   -0.3319346
 N    0.0889998   -3.7168562    1.4651404
 C    0.4879745   -4.8737730    0.9200242
 C    1.2133715   -3.5549345   -0.9622214
 H    0.8958733   -1.4164926   -0.8201445
 H    1.6712214   -3.4890730   -1.9528124
 H    1.4271556   -5.7083611   -0.8605035
 C    0.2424634   -6.0754379    1.7620891
 C   -0.2481771   -8.3167792    3.3626464
 C    0.5866700   -7.3613624    1.3093713
 C   -0.3588820   -5.8885406    3.0481161
 C   -0.5915629   -7.0362320    3.8178108
 C    0.3439784   -8.4805142    2.1064975
 H    1.0450937   -7.4995775    0.3264207
 H   -1.0601461   -6.9345139    4.8015678
 H    0.6129171   -9.4769544    1.7466119
 H   -0.4457178   -9.1918496    3.9893978
Au   -0.7704063   -3.8425319    3.4514829
 N   -1.5451328   -3.9506739    5.8670830
 C   -0.9457227   -3.8617794    6.8631489
 C   -0.2052984   -3.7540767    8.0821780
 C    1.2315136   -3.5461774   10.4517387
 C    0.3945187   -4.9192692    8.6267620
 C   -0.0938369   -2.4859792    8.7097696
 C    0.6344953   -2.4097330    9.9013939
 C    1.1122024   -4.7861971    9.8198866
 H    0.7342619   -1.4440166   10.4032993
 H    1.5841327   -5.6691341   10.2579923
 H    1.7965888   -3.4644012   11.3837775
 C    0.2579869   -6.2531568    7.9393628
 H    0.6481085   -6.2195659    6.9091836
 H   -0.7991740   -6.5578682    7.8653873
 H    0.8008880   -7.0368856    8.4857207
 C   -0.7386372   -1.2653047    8.1065636
 H   -0.3387439   -1.0551607    7.1009099
 H   -0.5701670   -0.3783480    8.7332871
 H   -1.8264293   -1.4020823    7.9906185
30
 CNCAu.xyz   Energy = -844.42056
 H    0.0000000    0.1630751    0.1355251
 C    0.0000000   -0.0464258    1.2083842
 C    0.0000000   -0.5576091    3.9553672
 C    0.0000000   -1.3718306    1.6766013
 C    0.0000000    1.0191900    2.1088045
 C    0.0000000    0.7621788    3.4832088
 C    0.0000000   -1.6519373    3.0815973
 H    0.0000000    2.0473656    1.7386235
 H    0.0000000    1.5949627    4.1926103
 H    0.0000000   -0.7285998    5.0358591
 C    0.0000000   -2.5211425    0.7369551
 C    0.0000000   -4.9494201   -0.6689310
 C    0.0000000   -2.5062555   -0.6688342
 N    0.0000000   -3.7279165    1.3253793
 C    0.0000000   -4.9346439    0.7368596
 C    0.0000000   -3.7278108   -1.3502503
 H    0.0000000   -1.5646927   -1.2178847
 H    0.0000000   -3.7277672   -2.4433454
 H    0.0000000   -5.8909366   -1.2180566
 C    0.0000000   -6.0840306    1.6764136
 C    0.0000000   -8.2181854    3.4828489
 C    0.0000000   -7.4093993    1.2080888
 C    0.0000000   -5.8040375    3.0814305
 C    0.0000000   -6.8984369    3.9551133
 C    0.0000000   -8.4750846    2.1084207
 H    0.0000000   -7.6188106    0.1352120
 H    0.0000000   -6.7275328    5.0356190
 H    0.0000000   -9.5032361    1.7381641
 H    0.0000000   -9.0510274    4.1921788
Au    0.0000000   -3.7280026    3.4540373
19
 CNXyl.xyz   Energy = -402.80572
 N    0.1073315    0.0000588    0.9060263
 C    0.1703632    0.0001222    2.0827549
 C    0.0330136    0.0000191   -0.4781919
 C   -0.1155264   -0.0000096   -3.2470814
 C   -0.0035695    1.2394973   -1.1551432
 C   -0.0034684   -1.2394699   -1.1551167
 C   -0.0785653   -1.2109779   -2.5529081
 C   -0.0786348    1.2109788   -2.5529291
 H   -0.1084651   -2.1559086   -3.1013931
 H   -0.1086029    2.1558957   -3.1014344
 H   -0.1739518   -0.0000247   -4.3383365
 C    0.0369322   -2.5340426   -0.3877135
 H    0.9553327   -2.6133481    0.2168869
 H   -0.0045319   -3.3968238   -1.0667540
 H   -0.8070770   -2.6083807    0.3175924
 C    0.0366234    2.5340597   -0.3877097
 H    0.9538186    2.6121867    0.2190009
 H   -0.8088436    2.6092813    0.3158873
 H   -0.0021798    3.3968890   -1.0669491
19
 NCXyl.xyz   Energy = -402.83625
 C    0.1101511   -0.0000029    0.9651782
 N    0.1731043   -0.0000063    2.1255108
 C    0.0323143   -0.0000011   -0.4692812
 C   -0.1158781    0.0000004   -3.2452977
 C   -0.0042760    1.2389968   -1.1556217
 C   -0.0043386   -1.2389974   -1.1556197
 C   -0.0791197   -1.2119944   -2.5528893
 C   -0.0790940    1.2119945   -2.5528880
 H   -0.1086758   -2.1557232   -3.1033422
 H   -0.1085888    2.1557241   -3.1033438
 H   -0.1739452    0.0000019   -4.3367913
 C    0.0363340   -2.5418056   -0.3991607
 H    0.9544175   -2.6263143    0.2049651
 H   -0.0041076   -3.4001364   -1.0843474
 H   -0.8079882   -2.6231182    0.3047243
 C    0.0361918    2.5418046   -0.3991520
 H    0.9531508    2.6255279    0.2067626
 H   -0.8094571    2.6239228    0.3030613
 H   -0.0021947    3.4001268   -1.0844674
