34
1A
C         -3.35474       -2.76073       -0.00012
C         -4.20371       -1.66968       -0.00019
C         -3.66924       -0.36451       -0.00013
C         -2.26560       -0.24707       -0.00000
C         -1.96848       -2.55496        0.00003
C         -4.44926        0.83840       -0.00021
C         -1.62940        1.02921        0.00003
C         -2.41958        2.20465       -0.00002
C         -3.84867        2.06253       -0.00014
C         -1.75849        3.45229        0.00004
H         -2.34635        4.36517        0.00001
C         -0.37972        3.51463        0.00016
C          0.41767        2.34578        0.00019
C         -0.22284        1.12918        0.00011
H         -5.53157        0.75571       -0.00031
H         -3.74003       -3.77358       -0.00017
H         -5.28059       -1.80994       -0.00029
H         -1.26982       -3.38515        0.00008
H         -4.45355        2.96442       -0.00019
H          0.11992        4.47849        0.00021
H          1.49642        2.42812        0.00026
Au         0.60541       -0.70779        0.00011
C          2.51359       -0.12534       -0.00005
C          3.19801        0.01055       -1.21540
C          3.19823        0.01046        1.21517
C          4.57531        0.23448       -1.20889
H          2.66944       -0.06367       -2.16141
C          4.57553        0.23440        1.20843
H          2.66987       -0.06379        2.16128
C          5.26230        0.34765       -0.00029
H          5.10747        0.32781       -2.15121
H          5.10786        0.32767        2.15067
H          6.33248        0.53253       -0.00037
N         -1.44782       -1.33144        0.00009

Sum of electronic and zero-point Energies= -921.735797
Sum of electronic and thermal Free Energies =  -921.781862

34    
t-1A
C          1.31356        3.50242       -0.00039
C          2.65162        3.14378       -0.00037
C          3.01359        1.78394       -0.00023
C          1.96836        0.83757       -0.00011
C          0.32163        2.51655       -0.00027
C          4.35548        1.27196       -0.00018
C          2.21232       -0.55217        0.00006
C          3.53786       -1.03643        0.00010
C          4.60313       -0.07145       -0.00003
C          3.70575       -2.43829        0.00028
H          4.70620       -2.86075        0.00031
C          2.59808       -3.26904        0.00040
C          1.27623       -2.75589        0.00036
C          1.08141       -1.39118        0.00018
H          5.17662        1.98176       -0.00027
H          1.00728        4.54178       -0.00049
H          3.42159        3.90951       -0.00047
H         -0.73311        2.75605       -0.00028
H          5.62848       -0.42999        0.00000
H          2.73970       -4.34613        0.00053
H          0.43840       -3.44948        0.00047
C         -2.63144        0.25811        0.00005
C         -3.35394        0.21607       -1.21804
C         -3.35437        0.21860        1.21794
C         -4.72940        0.01042       -1.21503
H         -2.83086        0.32478       -2.16507
C         -4.72982        0.01304        1.21481
H         -2.83160        0.32906        2.16493
C         -5.41476       -0.08856       -0.00014
H         -5.27303       -0.05394       -2.15302
H         -5.27382       -0.04936        2.15272
H         -6.49301       -0.22014       -0.00018
N          0.66039        1.22469       -0.00014
Au        -0.69439       -0.30409        0.00007

Sum of electronic and zero-point Energies= -921.678095
Sum of electronic and thermal Free Energies =  -921.725581

6    
ethylene
C          0.00000        0.66530        0.00000
H          0.92429        1.23784        0.00000
H         -0.92428        1.23785        0.00000
C          0.00000       -0.66530        0.00000
H         -0.92429       -1.23784        0.00000
H          0.92428       -1.23785        0.00000

Sum of electronic and zero-point Energies= -78.511358
Sum of electronic and thermal Free Energies =  -78.532889

40    
2A
C          3.65533       -2.45395        0.00808
C          4.41808       -1.30399       -0.00264
C          3.78055       -0.04935       -0.00618
C          2.36679       -0.02855        0.00028
C          2.26048       -2.34948        0.01302
C          4.48745        1.19630       -0.01477
C          1.65286        1.20716        0.00156
C          2.37984        2.42549       -0.00356
C          3.81353        2.37928       -0.01344
C          1.65895        3.63795        0.00191
H          2.20049        4.57934       -0.00233
C          0.28000        3.62231        0.01341
C         -0.44023        2.40813        0.01765
C          0.23798        1.20504        0.01051
H          5.57285        1.17490       -0.02159
H          4.11027       -3.43746        0.01253
H          5.50270       -1.35653       -0.00746
H          1.65550       -3.24531        0.02148
H          4.35921        3.31837       -0.01926
H         -0.27270        4.55709        0.01878
H         -1.52210        2.44281        0.02581
C         -2.38716        0.11925       -0.00070
C         -3.02724        0.39049        1.20992
C         -3.00955        0.41858       -1.21405
C         -4.30096        0.96447        1.20102
H         -2.54737        0.16511        2.15764
C         -4.28353        0.99195       -1.21029
H         -2.51543        0.21684       -2.15974
C         -4.92960        1.26661       -0.00592
H         -4.79680        1.17537        2.14442
H         -4.76578        1.22459       -2.15562
H         -5.91864        1.71492       -0.00791
N          1.62928       -1.17579        0.00796
Au        -0.51347       -0.69113        0.00365
C         -2.09976       -2.61612       -0.03135
H         -2.66252       -2.48024        0.88633
H         -2.63490       -2.46282       -0.96275
C         -0.83163       -3.09825       -0.01642
H         -0.33452       -3.37007       -0.94389
H         -0.36402       -3.38706        0.92126

Sum of electronic and zero-point Energies= -1000.263728
Sum of electronic and thermal Free Energies =  -1000.313534

40    
3A
C          2.74294       -3.12476       -0.30473
C          3.81614       -2.25449       -0.34461
C          3.59753       -0.86871       -0.24336
C          2.26470       -0.41790       -0.09653
C          1.45088       -2.61280       -0.16206
C          4.64138        0.11196       -0.28593
C          1.94484        0.96729        0.00487
C          3.00203        1.91018       -0.06714
C          4.35136        1.44069       -0.20408
C          2.67094        3.27965       -0.01009
H          3.45951        4.02513       -0.06003
C          1.34734        3.65703        0.09616
C          0.31381        2.69719        0.17220
C          0.58044        1.33685        0.14551
H          5.66684       -0.22844       -0.39165
H          2.87744       -4.19710       -0.38251
H          4.82839       -2.63170       -0.45602
H          0.59087       -3.26969       -0.13039
H          5.15123        2.17485       -0.24629
H          1.09004        4.71250        0.12493
H         -0.70332        3.06498        0.24194
C         -3.32084       -0.57354       -0.06674
C         -3.99751       -0.05192       -1.17029
C         -2.62974        0.32820        0.82016
C         -4.08949        1.32588       -1.33971
H         -4.48433       -0.72260       -1.87077
C         -2.79278        1.73708        0.64151
H         -2.45705       -0.01853        1.84468
C         -3.49734        2.22733       -0.43404
H         -4.65199        1.71799       -2.18238
H         -2.37045        2.40524        1.38420
H         -3.61802        3.29563       -0.57697
N          1.22704       -1.30335       -0.06219
Au        -0.62606       -0.40038        0.21794
C         -3.16576       -2.03464        0.22306
H         -3.55344       -2.24777        1.22537
H         -3.73079       -2.64645       -0.48541
C         -1.65850       -2.26607        0.13922
H         -1.38214       -2.66365       -0.84198
H         -1.27762       -2.90420        0.94096

Sum of electronic and zero-point Energies= -1000.264102
Sum of electronic and thermal Free Energies =  -1000.311259

40   
TS2A
C         -3.52285       -2.55795        0.02774
C         -4.33901       -1.44138        0.02181
C         -3.76724       -0.15481        0.01161
C         -2.35755       -0.06607        0.00759
C         -2.13423       -2.39301        0.02208
C         -4.52094        1.06541        0.00512
C         -1.69055        1.19628       -0.00039
C         -2.46237        2.38337       -0.00459
C         -3.89431        2.27668       -0.00267
C         -1.77042        3.61389       -0.01033
H         -2.33256        4.54354       -0.01412
C         -0.38763        3.63098       -0.01067
C          0.36251        2.43319       -0.00691
C         -0.27631        1.20736       -0.00298
H         -5.60489        1.00322        0.00680
H         -3.93540       -3.55993        0.03617
H         -5.41971       -1.54958        0.02515
H         -1.46552       -3.24553        0.02537
H         -4.48219        3.19040       -0.00733
H          0.13525        4.58358       -0.01435
H          1.44801        2.49268       -0.00826
C          2.51573       -0.22695       -0.01401
C          3.05396        0.20443        1.22263
C          3.04456        0.31290       -1.21079
C          4.08726        1.12989        1.25636
H          2.66786       -0.21034        2.14970
C          4.08115        1.23482       -1.16955
H          2.64856       -0.01416       -2.16803
C          4.60266        1.64270        0.06190
H          4.49887        1.44765        2.20917
H          4.48776        1.63397       -2.09343
H          5.41952        2.35760        0.09075
N         -1.57510       -1.18347        0.01187
Au         0.47469       -0.72196       -0.00555
C          2.62024       -2.19300       -0.10552
H          3.13275       -2.24814       -1.06009
H          3.27600       -2.30905        0.75045
C          1.28378       -2.70609       -0.02517
H          0.99370       -3.17787        0.91315
H          0.88695       -3.17489       -0.92544

Sum of electronic and zero-point Energies= -1000.240193
Sum of electronic and thermal Free Energies =  -1000.287598

40    
t-2A
C          3.53997       -2.56250       -0.00014
C          4.34205       -1.43758       -0.00019
C          3.75701       -0.15225       -0.00018
C          2.34394       -0.07431       -0.00015
C          2.12963       -2.45920       -0.00007
C          4.51666        1.06587       -0.00018
C          1.72162        1.20586       -0.00018
C          2.47858        2.39719       -0.00017
C          3.90817        2.28626       -0.00016
C          1.77598        3.61743       -0.00015
H          2.32540        4.55432       -0.00011
C          0.39296        3.61681       -0.00016
C         -0.29687        2.40169       -0.00020
H          5.60104        1.00053       -0.00019
H          3.99736       -3.54785       -0.00016
H          5.42397       -1.53287       -0.00022
H          1.55244       -3.38158       -0.00001
H          4.49689        3.19823       -0.00014
H         -0.17326        4.54057       -0.00015
H         -1.37854        2.35518       -0.00022
C         -2.45724        0.08330       -0.00002
C         -3.11815        0.34789        1.20644
C         -3.11803        0.34846       -1.20642
C         -4.41202        0.87575        1.20575
H         -2.63003        0.15299        2.15908
C         -4.41190        0.87631       -1.20558
H         -2.62985        0.15403       -2.15912
C         -5.06027        1.14011        0.00011
H         -4.91079        1.07846        2.14982
H         -4.91060        1.07945       -2.14960
H         -6.06669        1.54876        0.00016
Au        -0.50398       -0.65104       -0.00001
C         -1.27959       -2.63600       -0.68982
H         -2.18489       -2.39509       -1.23938
H         -0.45784       -3.06922       -1.25242
C         -1.27914       -2.63559        0.69149
H         -0.45703       -3.06848        1.25381
H         -2.18407       -2.39429        1.24149
C          1.51329       -1.22119       -0.00008
N          0.35445        1.23621       -0.00021

Sum of electronic and zero-point Energies= -1000.246238
Sum of electronic and thermal Free Energies =  -1000.296196

40    
c-3A
C         -0.93799        3.66492       -0.03012
C         -2.29838        3.44222        0.05699
C         -2.78872        2.12146        0.08770
C         -1.84202        1.07635        0.02545
C         -0.06582        2.57011       -0.09277
C         -4.17811        1.77960        0.17427
C         -2.25259       -0.29087        0.05257
C         -3.63301       -0.60171        0.12917
C         -4.57825        0.47688        0.19190
C         -4.01114       -1.96179        0.13504
H         -5.06399       -2.22155        0.19439
C         -3.05171       -2.95152        0.06104
C         -1.67606       -2.63713       -0.01137
C         -1.28342       -1.31641       -0.00754
H         -4.90770        2.58229        0.22236
H         -0.53064        4.66897       -0.05464
H         -2.99374        4.27528        0.10135
H          1.00665        2.70821       -0.16634
H         -5.63493        0.23306        0.25291
H         -3.35009       -3.99565        0.06012
H         -0.95716       -3.44683       -0.07019
C          3.13926       -0.55432        0.21909
C          3.56601        0.22843        1.30935
C          2.90157        0.08947       -1.02065
C          3.79924        1.58768        1.15493
H          3.74432       -0.25049        2.26769
C          3.14013        1.46857       -1.16521
H          2.68969       -0.50504       -1.90712
C          3.59407        2.21107       -0.08455
H          4.15463        2.17090        1.99900
H          2.99185        1.93629       -2.13355
H          3.79839        3.27125       -0.19837
N         -0.50633        1.31619       -0.06805
Au         0.59567       -0.57518       -0.12000
C          2.96444       -2.06028        0.33568
H          3.69949       -2.57224       -0.29555
H          3.15504       -2.36055        1.36873
C          1.52921       -2.40696       -0.06724
H          1.02512       -3.04317        0.65979
H          1.43938       -2.83933       -1.06686

Sum of electronic and zero-point Energies= -1000.298250
Sum of electronic and thermal Free Energies =  -1000.346283
 
40   
t-TS2A
C          3.72389       -2.35241        0.00000
C          4.43212       -1.16694       -0.00002
C          3.74311        0.06433       -0.00002
C          2.32697        0.03147       -0.00001
C          2.31118       -2.36460        0.00001
C          4.40732        1.33675       -0.00004
C          1.60828        1.26215       -0.00002
C          2.27507        2.50728       -0.00004
C          3.70859        2.50701       -0.00005
C          1.48358        3.67168       -0.00004
H          1.96135        4.64699       -0.00005
C          0.10593        3.56483       -0.00003
C         -0.48649        2.29755       -0.00002
N          0.24697        1.18601       -0.00001
H          5.49357        1.35222       -0.00005
H          4.25835       -3.29816        0.00001
H          5.51830       -1.17191       -0.00002
H          1.81232       -3.32876        0.00002
H          4.22622        3.46137       -0.00006
H         -0.52978        4.44240       -0.00004
H         -1.56262        2.17573       -0.00001
C         -2.48669       -0.12620        0.00002
C         -3.05967        0.27019       -1.21230
C         -3.05966        0.27022        1.21232
C         -4.17800        1.10635       -1.20794
H         -2.63760       -0.05731       -2.15884
C         -4.17798        1.10638        1.20796
H         -2.63758       -0.05725        2.15887
C         -4.73557        1.52609        0.00001
H         -4.61393        1.42313       -2.15112
H         -4.61391        1.42318        2.15113
H         -5.60921        2.17094        0.00000
C          1.59450       -1.18049        0.00000
Au        -0.45277       -0.81038        0.00001
C         -2.15944       -2.43481        0.00004
H         -2.72887       -2.41287        0.92159
H         -2.72888       -2.41289       -0.92149
C         -0.83403       -2.90576        0.00004
H         -0.41305       -3.29271       -0.92401
H         -0.41303       -3.29269        0.92410

Sum of electronic and zero-point Energies= -1000.244816
Sum of electronic and thermal Free Energies =  -1000.292364
    
40
TSisom_3A
C         -3.41494       -2.59718        0.59607
C         -4.27658       -1.51194        0.62003
C         -3.77504       -0.21690        0.37987
C         -2.39655       -0.11589        0.13309
C         -2.05024       -2.41511        0.32622
C         -4.52040        1.01251        0.35624
C         -1.76735        1.11020       -0.11703
C         -2.50178        2.31183       -0.15848
C         -3.91484        2.21158        0.09632
C         -1.77740        3.48721       -0.45855
H         -2.29085        4.44284       -0.50254
C         -0.41606        3.42569       -0.70313
C          0.31470        2.20604       -0.65489
C         -0.38816        1.07449       -0.35272
H         -5.58809        0.97196        0.54632
H         -3.77513       -3.60312        0.77630
H         -5.33360       -1.65891        0.82045
H         -1.35110       -3.24281        0.28504
H         -4.51035        3.11952        0.07718
H          0.12939        4.33595       -0.93400
H          1.38737        2.20678       -0.83431
C          3.35090       -0.45814        0.45053
C          4.17098        0.37481       -0.32444
C          2.60820        0.12637        1.50262
C          4.24709        1.73956       -0.06219
H          4.75808       -0.05688       -1.13075
C          2.70087        1.49397        1.77671
H          2.01821       -0.51355        2.15572
C          3.51616        2.30343        0.99277
H          4.88901        2.37005       -0.67082
H          2.14557        1.91600        2.60888
H          3.59814        3.36547        1.20321
N         -1.57076       -1.19474        0.10407
Au         0.43090       -0.81348       -0.32806
C          3.21109       -1.93081        0.15556
H          4.14635       -2.31431       -0.27233
H          3.04814       -2.46814        1.09739
C          2.02202       -2.15447       -0.78815
H          1.70601       -3.20450       -0.82007
H          2.32063       -1.90155       -1.81644

Sum of electronic and zero-point Energies= -1000.218378
Sum of electronic and thermal Free Energies =  -1000.266358
    
46
4A
C          0.71820        3.64763        0.11559
C          2.09621        3.74996        0.08222
C          2.88296        2.58436        0.03352
C          2.21629        1.33851        0.01603
C          0.12254        2.38468        0.08973
C          4.31639        2.58599        0.00698
C          2.93800        0.11088       -0.01147
C          4.35405        0.14557       -0.03297
C          5.01760        1.41779       -0.02630
C          5.04224       -1.08670       -0.05553
H          6.12822       -1.09192       -0.07369
C          4.33465       -2.27285       -0.05211
C          2.92125       -2.28247       -0.02643
C          2.20416       -1.09937       -0.00707
H          4.83137        3.54162        0.01644
H          0.08469        4.52543        0.15982
H          2.57717        4.72351        0.09785
H         -0.95396        2.27685        0.11477
H          6.10362        1.43593       -0.04459
H          4.86991       -3.21806       -0.06816
H          2.42460       -3.25087       -0.02212
C         -4.38772       -0.22134       -0.12853
C         -4.95828        0.39774       -1.24724
C         -5.03789       -0.10204        1.10587
C         -6.14675        1.11784       -1.13655
H         -4.47036        0.30760       -2.21544
C         -6.22654        0.61692        1.22035
H         -4.61239       -0.58376        1.98376
C         -6.78450        1.23052        0.09875
H         -6.57797        1.58636       -2.01703
H         -6.72052        0.69300        2.18517
H         -7.71268        1.78809        0.18587
N          0.84920        1.26730        0.03432
Au         0.13405       -0.69426        0.00261
C         -3.07620       -0.97054       -0.24443
H         -3.08336       -1.79407        0.47906
H         -3.01801       -1.41513       -1.24483
C         -1.89430       -0.02675       -0.01210
H         -2.01093        0.47708        0.95669
H         -1.90693        0.73745       -0.79884
C         -0.38188       -2.72572        0.75998
C         -0.40513       -2.76574       -0.62135
H         -1.29537       -2.59475        1.33121
H          0.49978       -3.03170        1.31516
H         -1.33991       -2.67801       -1.16361
H          0.45683       -3.10823       -1.18556

Sum of electronic and zero-point Energies= -1078.789807
Sum of electronic and thermal Free Energies =  -1078.842431
    
46
5A-gamma
C          1.16800        3.55942       -1.25447
C          2.44711        3.60993       -0.73287
C          3.02343        2.45048       -0.17386
C          2.24107        1.27781       -0.17914
C          0.45751        2.35166       -1.21641
C          4.33837        2.38795        0.39369
C          2.74197        0.05394        0.36064
C          4.04327        0.01777        0.91963
C          4.82126        1.22483        0.91590
C          4.50767       -1.20434        1.45318
H          5.50238       -1.25059        1.88602
C          3.70795       -2.32907        1.42872
C          2.40891       -2.29914        0.87024
C          1.95198       -1.11447        0.34557
H          4.94436        3.28861        0.40018
H          0.70301        4.43555       -1.69117
H          3.01339        4.53644       -0.75035
H         -0.54869        2.27100       -1.61515
H          5.81892        1.19368        1.34392
H          4.07235       -3.26372        1.84387
H          1.80811       -3.20072        0.87036
C         -4.20808       -0.07078        0.70751
C         -5.45583        0.12325        0.10079
C         -3.69483        0.94903        1.51711
C         -6.16741        1.30572        0.29341
H         -5.87691       -0.66313       -0.52192
C         -4.40360        2.13456        1.71226
H         -2.73574        0.80723        2.01105
C         -5.64227        2.31676        1.09903
H         -7.13610        1.43582       -0.18126
H         -3.99083        2.91202        2.34930
H         -6.19852        3.23708        1.25251
N          0.98426        1.25025       -0.69100
Au         0.15749       -0.75459       -0.48659
C         -3.42299       -1.33744        0.46750
H         -2.69861       -1.47858        1.27747
H         -4.09434       -2.20549        0.49031
C         -2.70207       -1.34638       -0.88616
H         -2.07627       -0.42103       -0.95388
H         -3.42770       -1.21147       -1.69651
C         -0.58715       -2.65294       -0.31420
H         -0.76731       -2.83946        0.74848
H          0.14134       -3.37214       -0.69386
C         -1.86006       -2.60852       -1.15036
H         -1.60089       -2.65072       -2.21388
H         -2.46893       -3.49995       -0.94407

Sum of electronic and zero-point Energies= -1078.832043
Sum of electronic and thermal Free Energies =  -1078.884601

46    
5A
C         -3.68193       -2.30060        0.28197
H         -3.16143       -3.24604        0.17096
C         -5.04708       -2.24962        0.59583
H         -5.59559       -3.17433        0.73186
C         -5.66686       -1.02119        0.72582
H         -6.72355       -0.96006        0.96878
C         -4.92346        0.16286        0.54114
C         -3.55678        0.02079        0.22671
C         -5.46200        1.48665        0.65112
H         -6.51380        1.60116        0.89409
C         -4.67340        2.58126        0.45566
H         -5.09538        3.57810        0.54295
C         -3.27957        2.46102        0.13192
C         -2.43378        3.57167       -0.07917
H         -2.84271        4.57400        0.00438
C         -1.10188        3.38888       -0.38992
H         -0.45877        4.24817       -0.55305
C         -0.54118        2.09563       -0.50691
H          0.50750        1.99240       -0.75611
C         -1.35782        1.01070       -0.29876
C         -2.72420        1.16223        0.01813
C          1.10481       -0.69676       -0.85032
H          1.32537       -1.70708       -1.23519
H          1.20426        0.00818       -1.68076
C          2.00509       -0.34359        0.32304
H          1.88173       -1.07562        1.13060
H          1.72133        0.63150        0.73859
C          3.48269       -0.29465       -0.09101
H          3.78632       -1.26673       -0.50007
H          3.61148        0.43663       -0.89929
C          4.40618        0.07542        1.08038
H          4.28885       -0.66847        1.87798
H          4.08334        1.03762        1.49699
C          5.85711        0.16084        0.67377
C          6.39481        1.35856        0.18606
H          5.76404        2.24336        0.13171
C          7.72553        1.43377       -0.22221
H          8.12447        2.37434       -0.59262
C          8.54480        0.30727       -0.14928
H          9.58325        0.36480       -0.46319
C          8.02293       -0.89179        0.33559
H          8.65482       -1.77344        0.40191
C          6.69127       -0.96177        0.74262
H          6.29364       -1.89946        1.12516
N         -2.96583       -1.19490        0.10498
Au        -0.86570       -0.93747       -0.38688

Sum of electronic and zero-point Energies= -1078.834249
Sum of electronic and thermal Free Energies =  -1078.888551

40    
7A
C         -2.44401       -3.38072        0.25943
C         -3.59235       -2.70115        0.61695
C         -3.60014       -1.29271        0.61015
C         -2.40819       -0.63519        0.23459
C         -1.30150       -2.65525       -0.09785
C         -4.73983       -0.49500        0.95632
C         -2.33757        0.79050        0.18907
C         -3.48022        1.55399        0.53209
C         -4.67904        0.86583        0.91870
C         -3.38240        2.96116        0.47415
H         -4.24682        3.56534        0.73354
C         -2.19955        3.56130        0.09045
C         -1.06349        2.79473       -0.25141
C         -1.13063        1.41484       -0.20211
H         -5.65529       -1.00008        1.24842
H         -2.40735       -4.46372        0.24961
H         -4.49011       -3.24294        0.90002
H         -0.39127       -3.16678       -0.38524
H         -5.55094        1.45746        1.18283
H         -2.13315        4.64451        0.04813
H         -0.15283        3.30271       -0.54732
C          3.71226       -0.31495       -0.07900
C          4.65564        0.67278       -0.41168
C          3.73671       -0.87716        1.21072
C          5.60041        1.09123        0.51881
H          4.64360        1.10850       -1.40720
C          4.67941       -0.45520        2.13784
H          3.02338       -1.64658        1.48874
C          5.61162        0.52884        1.79472
H          6.32556        1.85284        0.25036
H          4.69402       -0.89426        3.13045
H          6.34763        0.85343        2.52415
N         -1.28149       -1.32419       -0.10509
Au         0.31239        0.05359       -0.60578
C          2.76684       -0.72984       -1.10750
H          1.24920        1.23855       -0.93782
H          2.91187       -0.26303       -2.08083
C          1.77709       -1.68574       -1.01674
H          1.70012       -2.31797       -0.13630
H          1.33755       -2.06628       -1.93546

Sum of electronic and zero-point Energies= -1000.284815
Sum of electronic and thermal Free Energies =  -1000.334266

40    
7A'
C         -0.20569        3.40913       -0.96868
C         -1.49588        3.61096       -0.52116
C         -2.25911        2.51194       -0.08247
C         -1.65497        1.23575       -0.12508
C          0.32060        2.11255       -0.97770
C         -3.60454        2.61780        0.40058
C         -2.36838        0.07540        0.30258
C         -3.69697        0.20822        0.77672
C         -4.28991        1.51429        0.81102
C         -4.37630       -0.95684        1.19374
H         -5.39551       -0.87521        1.55982
C         -3.75052       -2.18595        1.13661
C         -2.42616       -2.31371        0.66292
H         -4.06668        3.59967        0.43241
H          0.41053        4.23195       -1.31148
H         -1.92659        4.60772       -0.50330
H          1.33292        1.93830       -1.31478
H         -5.30879        1.60903        1.17527
H         -4.27988       -3.07750        1.45954
H         -1.96955       -3.29615        0.63139
Au         0.14413       -1.06295       -0.48198
C          2.19200       -1.82407       -1.38605
C          2.52565       -0.50988       -1.16990
H          1.83173       -2.13562       -2.36215
H          2.52371       -2.61135       -0.71669
H          0.21141       -2.59561       -0.30976
H          2.35450        0.17621       -1.99864
N         -0.37764        1.05463       -0.57078
C         -1.73901       -1.18832        0.24869
C          3.26782        0.03589       -0.03043
C          3.42274       -0.65863        1.18286
C          3.88045        1.29142       -0.17712
C          4.17307       -0.10854        2.21399
C          4.63994        1.83495        0.85451
C          4.78512        1.13748        2.05235
H          2.94514       -1.62355        1.32616
H          3.78393        1.83086       -1.11591
H          4.28185       -0.65055        3.14827
H          5.11680        2.80114        0.72273
H          5.37210        1.56209        2.86109

Sum of electronic and zero-point Energies= -1000.282367
Sum of electronic and thermal Free Energies =  -1000.332726

40    
8A
C          2.50951       -3.20703        0.51306
C          3.63116       -2.39867        0.53857
C          3.49820       -1.00905        0.35647
C          2.19756       -0.49740        0.15027
C          1.25253       -2.62968        0.30572
C          4.59510       -0.08578        0.36711
C          1.96850        0.89902       -0.04381
C          3.07289        1.78516       -0.02666
C          4.38842        1.24931        0.18348
C          2.81496        3.16009       -0.21617
H          3.64182        3.86455       -0.20942
C          1.51909        3.60161       -0.40680
C          0.43076        2.70023       -0.41958
H          5.59593       -0.47537        0.52613
H          2.58142       -4.27957        0.65032
H          4.61636       -2.82728        0.69805
H          0.35368       -3.23312        0.28100
H          5.23087        1.93539        0.19529
H          1.32961        4.66192       -0.55011
H         -0.57137        3.09283       -0.56721
Au        -0.68964       -0.24072       -0.18862
C         -2.29468       -1.83078       -0.29002
H         -2.23046       -2.58542        0.49379
N          1.10882       -1.31614        0.12998
C          0.64032        1.34489       -0.24085
C         -2.89322       -0.60425        0.11862
C         -2.69312        0.56548       -0.72658
C         -3.37780       -0.38666        1.45447
C         -3.13005        1.84983       -0.26411
C         -3.76134        0.86283        1.85657
C         -3.64861        1.99140        0.99220
H         -2.60193        0.43408       -1.80289
H         -3.47531       -1.24149        2.11627
H         -3.07457        2.69384       -0.94362
H         -4.17175        1.00066        2.85229
H         -3.99294        2.96080        1.33756
C         -2.30906       -2.38176       -1.69116
H         -3.18890       -3.02836       -1.80460
H         -2.35939       -1.61368       -2.46509
H         -1.42969       -3.00279       -1.88101

Sum of electronic and zero-point Energies= -1000.283955
Sum of electronic and thermal Free Energies =  -1000.331087   

40    
TS3A
C          1.80411        3.64822       -0.09473
C          3.05789        3.20457        0.28233
C          3.31056        1.82116        0.40596
C          2.24509        0.93248        0.12784
C          0.75282        2.74360       -0.36702
C          4.57932        1.27631        0.80025
C          2.46198       -0.47183        0.25254
C          3.71298       -0.99376        0.64693
C          4.77487       -0.06832        0.91654
C          3.83043       -2.39258        0.75306
H          4.77779       -2.83133        1.05223
C          2.74053       -3.19859        0.47754
C          1.53129       -2.61303        0.09147
N          1.40395       -1.28896       -0.01787
H          5.39481        1.96284        1.00995
H          1.61862        4.71487       -0.18521
H          3.85485        3.91381        0.48663
H         -0.21547        3.13950       -0.65839
H          5.73969       -0.46379        1.21869
H          2.80161       -4.27773        0.55368
H          0.66009       -3.21465       -0.13478
C          0.96087        1.37907       -0.26100
Au        -0.29738       -0.22621       -0.58760
H         -1.69602        0.77581       -1.11651
C         -1.76211       -1.67959       -0.97781
H         -1.83938       -2.35327       -0.12897
H         -1.46173       -2.15292       -1.91041
C         -2.68773       -0.60182       -1.08375
H         -2.85093       -0.19660       -2.07971
C         -3.63931       -0.17637       -0.06947
C         -3.61639       -0.67045        1.24822
C         -4.64737        0.72854       -0.44851
C         -4.58495       -0.26986        2.15744
H         -2.83871       -1.35873        1.56357
C         -5.62071        1.11884        0.46296
H         -4.66558        1.11650       -1.46341
C         -5.58841        0.62189        1.76633
H         -4.56283       -0.65171        3.17309
H         -6.40064        1.81024        0.16062
H         -6.34511        0.92983        2.48161

Sum of electronic and zero-point Energies= -1000.257582
Sum of electronic and thermal Free Energies =  -1000.30684

46    
TS4A
C         -0.14931        3.37131       -0.63150
C          1.14862        3.79527       -0.42181
C          2.15691        2.84863       -0.16065
C          1.78514        1.48538       -0.12354
C         -0.43742        2.00352       -0.57869
C          3.53075        3.18709        0.06829
C          2.74859        0.46448        0.13539
C          4.09924        0.83028        0.35804
C          4.45755        2.21929        0.31567
C          5.03085       -0.19859        0.61236
H          6.07251        0.05553        0.78591
C          4.61595       -1.51549        0.64070
C          3.26552       -1.86372        0.41728
C          2.32334       -0.88348        0.16264
H          3.81650        4.23410        0.04016
H         -0.94983        4.07265       -0.83499
H          1.39787        4.85175       -0.45624
H         -1.45151        1.65357       -0.73572
H          5.49534        2.49070        0.48736
H          5.33732       -2.30332        0.83793
H          2.99354       -2.91406        0.45145
C         -3.93539        0.14103        0.58526
C         -5.03392       -0.64782        0.21886
C         -4.12181        1.51879        0.74117
C         -6.28475       -0.07233        0.00936
H         -4.91277       -1.72308        0.10727
C         -5.37379        2.09749        0.53288
H         -3.28577        2.14462        1.04474
C         -6.45801        1.30386        0.16347
H         -7.12699       -0.69953       -0.26886
H         -5.50109        3.16822        0.66500
H         -7.43390        1.75244        0.00219
N          0.49733        1.08995       -0.33259
Au         0.30740       -1.05716       -0.20450
C         -2.57121       -0.48869        0.79649
H         -1.91315        0.22652        1.29966
H         -2.66491       -1.34934        1.46937
C         -1.98420       -0.94579       -0.53493
H         -1.79320       -0.14855       -1.26000
H         -2.66030       -1.62524       -1.04636
C          0.31327       -3.12738       -0.06190
H          0.54359       -3.39782        0.96627
H          1.00432       -3.50537       -0.81178
C         -1.05570       -2.98309       -0.43105
H         -1.33318       -3.18465       -1.45989
H         -1.82134       -3.15334        0.31742

Sum of electronic and zero-point Energies= -1078.782060
Sum of electronic and thermal Free Energies =  -1078.833682
    
40
TS7'A
C         -1.63858        3.54787       -0.20982
C         -2.86526        3.08172        0.22399
C         -3.07744        1.69867        0.37719
C         -2.00229        0.82751        0.07752
C         -0.62013        2.62967       -0.48677
C         -4.31734        1.12798        0.81462
C         -2.14239       -0.59431        0.20130
C         -3.38576       -1.12215        0.63309
C         -4.46141       -0.22137        0.93553
C         -3.50771       -2.52369        0.74501
H         -4.45036       -2.95167        1.07449
C         -2.43577       -3.33962        0.43635
C         -1.20494       -2.79643        0.00775
H         -5.14047        1.79722        1.04611
H         -1.44753        4.60659       -0.34115
H         -3.67111        3.77503        0.44675
H          0.35197        2.96079       -0.83135
H         -5.40810       -0.63949        1.26669
H         -2.53861       -4.41785        0.52419
H         -0.38770       -3.47406       -0.22424
Au         0.59508       -0.30355       -0.68540
C          2.55634       -0.43797       -2.26503
C          2.52042        0.63580       -1.24750
H          2.34917       -0.07868       -3.27110
H          3.45761       -1.05852       -2.23244
H          1.74973       -1.24689       -2.04850
H          2.42622        1.66162       -1.59390
N         -0.80429        1.31977       -0.34208
C         -1.03990       -1.42590       -0.11284
C          2.99307        0.41533        0.09519
C          3.20073       -0.90727        0.58328
C          3.13376        1.50236        1.00101
C          3.51376       -1.12027        1.92529
C          3.46466        1.27356        2.32048
C          3.64725       -0.03936        2.78930
H          3.18424       -1.75310       -0.09656
H          2.98766        2.51555        0.63833
H          3.67481       -2.13139        2.28451
H          3.58578        2.11068        3.00061
H          3.90909       -0.20679        3.82943

Sum of electronic and zero-point Energies= -1000.254048
Sum of electronic and thermal Free Energies =  -1000.300896

23
[(N,C)Au]2+
C          0.83248       -3.47494        0.00047
C          2.09087       -2.90383        0.00039
C          2.25160       -1.49946        0.00005
C          1.07466       -0.72184       -0.00010
C         -0.16602       -1.35773       -0.00018
C         -0.36743       -2.69986        0.00006
C          3.49496       -0.77816       -0.00021
C          1.12442        0.67809       -0.00036
C          2.33960        1.38032       -0.00030
C          3.53867        0.58819       -0.00037
C          2.25641        2.78779       -0.00003
H          3.16201        3.38600        0.00011
C          1.01779        3.40936        0.00046
C         -0.16048        2.65133        0.00063
H          4.41883       -1.34757       -0.00019
H          0.72224       -4.55480        0.00070
H          2.96797       -3.54303        0.00049
H         -1.34037       -3.18052        0.00002
H          4.49393        1.10259       -0.00041
H          0.92796        4.48911        0.00073
H         -1.14405        3.10740        0.00073
Au        -1.64106        0.03713       -0.00008
N         -0.07570        1.32173        0.00013

Sum of electronic and zero-point Energies= -689.981377
Sum of electronic and thermal Free Energies =  -690.019449

38    
[(P,C)Au]2+
C          2.36740       -1.83255        0.14805
C          1.40544       -0.86874        0.04915
C          1.65675        0.50971       -0.08528
C          3.02296        0.91701       -0.15157
C          4.03604       -0.07166       -0.06234
C          3.72089       -1.40180        0.08289
H          2.13761       -2.88821        0.26465
C          0.61899        1.46809       -0.16434
C          3.28353        2.30173       -0.31264
H          5.07592        0.23619       -0.11059
H          4.50033       -2.15340        0.14993
C          2.25877        3.21730       -0.40503
C          0.90867        2.81020       -0.33296
H          4.31568        2.63390       -0.36995
H          2.48150        4.27068       -0.53487
H          0.12947        3.56023       -0.41577
P         -1.03282        0.76343       -0.01446
C         -1.90011        1.21373        1.55313
H         -2.74182        0.51160        1.60377
C         -2.44931        2.64843        1.44629
H         -3.00160        2.85271        2.36824
H         -1.64601        3.38609        1.37468
H         -3.14089        2.78531        0.61248
C         -0.99695        1.03255        2.77535
H         -0.66477        0.00010        2.90831
H         -0.11815        1.68075        2.72690
H         -1.57055        1.31086        3.66344
C         -2.06223        1.04661       -1.51422
H         -2.19125        2.14053       -1.48771
C         -3.43765        0.37852       -1.41202
H         -3.99634        0.67852       -0.52221
H         -4.02481        0.67772       -2.28426
H         -3.35641       -0.71299       -1.42850
C         -1.30513        0.67063       -2.79038
H         -0.33193        1.16135       -2.85888
H         -1.16309       -0.41114       -2.86665
H         -1.90335        0.98965       -3.64805
Au        -0.50716       -1.49874        0.10288

Sum of electronic and zero-point Energies= -1097.993606
Sum of electronic and thermal Free Energies =  -1098.039542


