14
int_1m.log	
C          2.80914       -0.55032        0.57763
H          2.90996       -1.63687        0.56788
H          2.45870       -0.24398        1.56418
H          3.79293       -0.11272        0.40858
C          1.83774       -0.07895       -0.51518
H          1.75294        1.00871       -0.51455
H          2.22265       -0.38422       -1.49357
C          0.50582       -0.71464       -0.34197
H          0.46383       -1.80010       -0.37893
C         -0.64919       -0.06220       -0.11889
C         -1.88720       -0.76878        0.05379
N         -2.87865       -1.33420        0.19185
C         -0.71676        1.37094       -0.04034
N         -0.77378        2.51739        0.02373
9
int_3a.log	
C         -1.03689       -3.20715        0.13610
H         -0.23262       -3.95021        0.08158
H         -1.02109       -2.63699       -0.79550
H         -1.97845       -3.77051        0.15742
C         -0.88276       -2.27064        1.30494
H         -0.78758       -2.69077        2.30209
C         -0.86154       -0.90849        1.18461
O         -0.96280       -0.18672        0.12196
H         -0.73811       -0.36619        2.14548
9
int_3b.log	
C         -1.03732       -3.16615        0.16115
H         -0.20961       -3.87054        0.01282
H         -1.07042       -2.52143       -0.72332
H         -1.95618       -3.76525        0.15437
C         -0.88787       -2.33308        1.40766
H         -0.85218       -2.84713        2.36753
C         -0.79955       -0.97085        1.39405
H         -0.84457       -0.52207        0.37636
O         -0.67401       -0.15017        2.38041
23
int_4.log	
C          0.42390       -1.97629        0.55797
C          0.72418       -0.84450       -0.39206
N         -0.76586        0.78257        1.00033
N         -1.24896        0.42742       -0.16207
N         -0.58872       -0.38011       -0.89992
C         -1.58116        1.69924        1.66827
C         -2.80960        2.21232        1.20097
C         -1.13098        2.14190        2.92681
C         -3.53578        3.11923        1.96414
H         -3.18426        1.89170        0.23842
C         -1.86346        3.04873        3.68140
H         -0.18803        1.75374        3.29700
C         -3.07647        3.54934        3.20874
H         -4.47764        3.49670        1.57933
H         -1.48476        3.36756        4.64665
H         -3.64968        4.25693        3.79544
H         -0.30143       -1.73244        1.35251
O          0.87865       -3.09440        0.46055
H          1.20122       -0.04683        0.19197
C          1.59096       -1.28139       -1.55798
H          2.54731       -1.67474       -1.20951
H          1.08892       -2.06143       -2.13434
H          1.78007       -0.43212       -2.21630
23
int_5a.log	
C          1.52218        1.73233        0.15389
C          1.82739        1.44063       -1.34186
N          0.25384        2.57176       -0.16643
N         -0.29970        2.12336       -1.31625
N          0.50583        1.46830       -2.00778
C         -0.58744        3.12261        0.80457
C         -1.89452        3.53529        0.50781
C         -0.09060        3.32110        2.10072
C         -2.67707        4.13155        1.49008
H         -2.28494        3.39257       -0.49056
C         -0.88535        3.91940        3.07072
H          0.91015        2.98748        2.34135
C         -2.18384        4.33007        2.77739
H         -3.68431        4.44657        1.24130
H         -0.48396        4.06166        4.06776
H         -2.79939        4.79544        3.53737
H          2.25183        2.47738        0.52966
O          1.29203        0.70997        0.94094
H          2.37716        2.29838       -1.75382
C          2.55739        0.14511       -1.61838
H          2.65642       -0.01713       -2.69354
H          3.55653        0.16707       -1.17858
H          2.00941       -0.68893       -1.17898
24
int_5b.log	
C          1.50115        1.85360        0.06981
C          1.81444        1.45900       -1.37944
N          0.20768        2.48432       -0.15364
N         -0.33978        2.05105       -1.32883
N          0.48408        1.45534       -2.03686
C         -0.60294        3.08122        0.82760
C         -1.88337        3.54430        0.50653
C         -0.10728        3.24962        2.12364
C         -2.65438        4.16344        1.48201
H         -2.26231        3.42251       -0.49888
C         -0.89077        3.87907        3.08507
H          0.87516        2.87891        2.38525
C         -2.16697        4.33746        2.77521
H         -3.64510        4.51805        1.22291
H         -0.49598        4.00359        4.08645
H         -2.77348        4.82351        3.52915
H          2.21778        2.56346        0.47581
O          1.43849        0.79579        0.99187
H          2.36390        2.28374       -1.84567
H          0.81085        0.13054        0.68601
C          2.55198        0.15038       -1.58253
H          2.71081       -0.01563       -2.64808
H          3.52190        0.18107       -1.08524
H          1.98404       -0.69180       -1.18475
51
int_6.log	
C         -1.36869       -1.62362        1.64481
C         -1.96066       -1.24949        0.32158
N         -1.53781       -0.37256        2.31238
N         -2.31807        0.55313        1.54010
N         -2.48965       -0.05536        0.37450
C         -0.96135       -0.00053        3.50065
C         -1.10943        1.31271        3.98881
C         -0.23320       -0.92860        4.27121
C         -0.52864        1.67725        5.19686
H         -1.67375        2.02743        3.40565
C          0.34818       -0.53758        5.47053
H         -0.14669       -1.95455        3.93601
C          0.20839        0.76424        5.94929
H         -0.65295        2.69423        5.55287
H          0.90883       -1.26772        6.04388
H          0.65743        1.05778        6.88992
H         -0.32563       -1.96313        1.63494
O         -2.04937       -2.73736        2.28611
H         -2.99473       -2.58045        2.16978
C         -1.97856       -2.12995       -0.88378
H         -2.46330       -3.09068       -0.68280
H         -2.52435       -1.63670       -1.68965
H         -0.96581       -2.34927       -1.23977
H         -3.82774        0.10744        2.34240
N         -4.56416       -0.44246        2.85687
C         -5.62994       -0.84153        2.19327
C         -4.34528       -0.76184        4.26562
C         -5.72134       -0.48136        0.73884
N         -6.57508       -1.57984        2.75885
C         -4.98419       -2.10697        4.56719
H         -3.26937       -0.77800        4.43782
H         -4.78299        0.02338        4.88856
C         -5.60964       -1.72128       -0.16744
H         -6.66268        0.04405        0.55440
H         -4.90510        0.20530        0.52053
C         -7.78033       -1.99332        2.02156
C         -6.44019       -2.08535        4.13562
H         -4.92392       -2.32679        5.63257
H         -4.45073       -2.89586        4.02993
C         -6.91897       -2.49302       -0.33290
H         -4.82127       -2.37737        0.21874
H         -5.26992       -1.38122       -1.14826
C         -7.49907       -3.06007        0.96329
H         -8.47179       -2.37257        2.77276
H         -8.25016       -1.11390        1.57492
H         -7.04071       -1.45707        4.79929
H         -6.85746       -3.09303        4.15098
H         -7.66185       -1.82559       -0.78497
H         -6.76166       -3.31078       -1.04046
H         -6.82610       -3.81021        1.39265
H         -8.44087       -3.56646        0.73794
13
int_E-1am.log	
C         -0.69094       -0.06808       -0.03331
C         -1.76947       -0.94310       -0.19924
N         -2.65460       -1.68670       -0.33888
C         -0.96490        1.28873        0.17527
N         -1.14790        2.42420        0.35125
C          0.68133       -0.55680       -0.07151
H          0.77236       -1.62931       -0.23672
C          1.80468        0.16275        0.07248
H          1.72882        1.23613        0.23784
C          3.18684       -0.42351        0.02077
H          3.78437        0.02074       -0.78160
H          3.73402       -0.25054        0.95290
H          3.14632       -1.50194       -0.14900
27
int_E-2am.log	
C         -0.04546        0.34507        0.36232
C         -1.51961        0.09120        0.73491
H          0.50390        0.73080        1.22239
H         -1.74469       -0.97567        0.76100
C         -1.93759        0.76284        2.03850
H         -3.00970        0.64617        2.20138
H         -1.40403        0.31314        2.87771
H         -1.70233        1.82970        2.00454
N         -2.28858        0.70402       -0.37426
N         -1.55286        1.44600       -1.04632
N         -0.27099        1.44634       -0.60901
C          0.69273       -0.82772       -0.21851
C          0.11803       -1.53082       -1.27877
C          1.98335       -1.14000        0.20160
N          3.05987       -1.37540        0.58095
N         -0.40440       -2.08645       -2.15885
C          0.72029        2.09850       -1.35304
C          2.04859        2.05433       -0.91407
C          0.40220        2.81875       -2.51180
C          3.03859        2.72104       -1.62774
H          2.31290        1.50333       -0.02075
C          1.40374        3.48144       -3.20996
H         -0.62219        2.85649       -2.85509
C          2.72750        3.43832       -2.77863
H          4.06214        2.67585       -1.27436
H          1.14228        4.03556       -4.10406
H          3.50258        3.95526       -3.33061
28
int_E-2bm.log	
C          0.00660        0.37192        0.37049
C         -1.42885        0.13825        0.85782
H          0.70412        0.57603        1.18178
H         -1.70169       -0.91730        0.88750
C         -1.71965        0.80123        2.19930
H         -2.78354        0.72900        2.42443
H         -1.15724        0.30237        2.98965
H         -1.43580        1.85557        2.17112
N         -2.24249        0.81150       -0.19002
N         -1.53178        1.57832       -0.85293
N         -0.22275        1.53684       -0.46494
C          0.75965        2.20252       -1.24209
C          1.89643        2.69393       -0.60230
C          0.60057        2.34836       -2.61905
C          2.88986        3.31171       -1.35078
H          2.00031        2.58812        0.47133
C          1.59139        2.99036       -3.35436
H         -0.28503        1.95520       -3.10235
C          2.74028        3.46416       -2.72735
H          3.77768        3.68482       -0.85487
H          1.46943        3.10515       -4.42467
H          3.51416        3.95183       -3.30727
C          0.52055       -0.84203       -0.47911
H         -0.18642       -1.01893       -1.29835
C          1.85033       -0.62658       -1.06659
N          2.89243       -0.48555       -1.52517
C          0.55629       -2.04717        0.35870
N          0.55961       -2.96617        1.04527
13
int_Z-1am.log	
C          0.60543       -2.01906       -0.35858
C         -0.65623       -2.62824       -0.29258
N         -1.71061       -3.11734       -0.23268
C          1.66886       -2.83749       -0.76741
N          2.53392       -3.52589       -1.13036
C          0.71481       -0.58020       -0.15143
H         -0.23929       -0.05905       -0.18569
C          1.81613        0.15981        0.06427
H          1.68093        1.23367        0.14428
C          3.21553       -0.36850        0.22695
H          3.72068       -0.52799       -0.73185
H          3.82409        0.33306        0.80049
H          3.21793       -1.32671        0.75201
27
int_Z-2am.log	
C         -0.04778        0.42286        0.44521
C         -1.54840        0.27889        0.78518
H          0.49736        0.77545        1.31941
H         -1.78262        0.97696        1.59784
C         -2.05249       -1.10719        1.13028
H         -1.51937       -1.49670        1.99900
H         -3.11688       -1.06371        1.36589
H         -1.90302       -1.79420        0.29648
N         -2.23484        0.83407       -0.40553
N         -1.44302        1.52272       -1.06804
N         -0.18972        1.53155       -0.53823
C          0.65195       -0.77811       -0.12331
C          0.17772       -1.35212       -1.30345
C          1.85074       -1.22515        0.42684
N          2.85088       -1.57405        0.91287
N         -0.26042       -1.79255       -2.28847
C          0.86470        2.06884       -1.29410
C          2.17244        1.97515       -0.80496
C          0.62901        2.72927       -2.50594
C          3.22469        2.53222       -1.52293
H          2.37072        1.46928        0.13137
C          1.69196        3.28360       -3.20878
H         -0.37951        2.80641       -2.88735
C          2.99553        3.18920       -2.72815
H          4.23173        2.44937       -1.13108
H          1.49446        3.79249       -4.14519
H          3.81874        3.62077       -3.28387
28
int_Z-2bm.log	
C          0.01561        0.49785        0.27355
C         -1.43294        0.33295        0.76041
H          0.69574        0.77831        1.07399
H         -1.58345        1.05487        1.57153
C         -1.94144       -1.02847        1.19233
H         -1.41388       -1.38113        2.07818
H         -2.99989       -0.93683        1.43669
H         -1.84735       -1.77384        0.40022
N         -2.22218        0.87284       -0.38047
N         -1.49955        1.57779       -1.09607
N         -0.20294        1.58184       -0.67100
C          0.77768        2.30292       -1.39263
C          1.92531        2.73322       -0.72713
C          0.59873        2.58441       -2.74702
C          2.90670        3.42326       -1.42794
H          2.05344        2.52779        0.32899
C          1.57918        3.29431       -3.43049
H         -0.29352        2.24156       -3.25416
C          2.73868        3.70835       -2.78021
H          3.80102        3.74733       -0.90962
H          1.43962        3.51084       -4.48285
H          3.50351        4.25074       -3.32208
C          0.56004       -0.78140       -0.45971
H         -0.21361       -1.15399       -1.14057
C          1.76520       -0.53326       -1.26424
N          2.70862       -0.38688       -1.90027
C          0.87315       -1.83737        0.51183
N          1.12766       -2.64080        1.28995
21
prod_T1.log	
C         -2.70512        0.16342        0.07315
C         -1.50108        0.78319        0.29930
N         -0.57012       -0.13938       -0.05000
H         -1.24260        1.75371        0.68687
C          0.84973       -0.02469       -0.01348
C          1.61607       -1.14660        0.28610
C          1.44148        1.20580       -0.27812
C          3.00053       -1.02767        0.31604
H          1.12816       -2.08939        0.49599
C          2.82700        1.31369       -0.22905
H          0.83001        2.06250       -0.53387
C          3.60826        0.19977        0.06413
H          3.60437       -1.89633        0.54801
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H          4.68724        0.28749        0.09544
N         -1.15799       -1.26346       -0.46806
N         -2.43944       -1.08810       -0.39602
C         -4.09624        0.66298        0.27451
H         -4.63620        0.02561        0.97656
H         -4.08306        1.67834        0.66907
H         -4.64421        0.66611       -0.66927
21
prod_T2.log	
C          0.78735        1.13371       -0.26604
C          2.12881        1.21267        0.02905
N          0.31054        2.34405        0.12903
H          2.89570        0.46873       -0.11083
C         -1.03039        2.83082        0.09988
C         -1.56439        3.40137        1.25072
C         -1.77208        2.73764       -1.07254
C         -2.86666        3.88678        1.22150
H         -0.96249        3.45687        2.14898
C         -3.07898        3.21331       -1.08514
H         -1.32776        2.31559       -1.96530
C         -3.62606        3.78855        0.05825
H         -3.29057        4.33377        2.11224
H         -3.66367        3.14379       -1.99401
H         -4.64253        4.16226        0.04240
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H         -1.00420       -0.03356       -0.32225
H         -0.22863        0.17827       -1.89731
H          0.48695       -0.91155       -0.70720
14
react_a1.log	
N         -0.12931        0.14693        0.34539
N          0.63042        0.13773       -0.62513
N          1.38994        0.18847       -1.44834
C         -1.36324       -0.54527        0.18954
C         -2.21692       -0.52523        1.29235
C         -1.73322       -1.21481       -0.97746
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H         -1.90861        0.00060        2.18774
C         -2.96321       -1.86264       -1.03186
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C         -3.82116       -1.84729        0.06371
H         -4.10202       -1.15810        2.08311
H         -3.24851       -2.38147       -1.93913
H         -4.77710       -2.35354        0.01394
18
react_a2.log	
N         -0.19012        0.28512        0.35727
N          0.47114        0.58366       -0.63612
N          1.13416        0.91560       -1.47929
C         -1.29314       -0.59354        0.14703
C         -2.03386       -0.93588        1.27116
C         -1.65085       -1.10930       -1.10166
C         -3.12849       -1.78882        1.16538
H         -1.74958       -0.53121        2.23486
C         -2.73908       -1.95808       -1.21035
H         -1.08592       -0.85336       -1.99131
C         -3.48574       -2.30450       -0.08074
H         -3.68623       -2.03879        2.05734
H         -3.02778       -2.36557       -2.17154
O         -4.53354       -3.14266       -0.29195
C         -5.31723       -3.51283        0.83201
H         -5.77900       -2.63565        1.29299
H         -6.09181       -4.17498        0.45385
H         -4.71294       -4.04256        1.57316
16
react_a3.log	
N         -0.14995        0.13634        0.34478
N          0.61518        0.13056       -0.62980
N          1.38089        0.19126       -1.44178
C         -1.37016       -0.55055        0.18779
C         -2.22358       -0.52817        1.29621
C         -1.74198       -1.22312       -0.98154
C         -3.44459       -1.17207        1.24021
H         -1.91411       -0.00221        2.18987
C         -2.96492       -1.86929       -1.04139
H         -1.08611       -1.24561       -1.84346
C         -3.79765       -1.83395        0.06899
H         -4.11778       -1.16576        2.08606
H         -3.27161       -2.39425       -1.93537
N         -5.09130       -2.51722        0.00428
O         -5.80883       -2.47732        0.98469
O         -5.38504       -3.09099       -1.02643
10
react_r1.log	
C          1.48204        0.37410       -0.42484
H          1.28615        1.42238       -0.19447
H          1.22777        0.20907       -1.47292
H          2.54840        0.18730       -0.29630
C          0.66929       -0.53928        0.47951
H          0.92431       -0.40206        1.53699
H          0.86434       -1.59867        0.27508
C         -0.81445       -0.34749        0.36842
H         -1.42921       -0.99997        1.01568
O         -1.34859        0.45137       -0.36271
7
react_r2.log	
C         -3.00076        1.11419        0.03823
H         -2.63036        0.08695        0.02776
H         -2.63071        1.61817       -0.85719
C         -2.48874        1.80041        1.22665
N         -2.07185        2.33386        2.15185
C         -4.46523        1.10128        0.01654
N         -5.61109        1.08319       -0.01555
27
react_r3a.log	
C         -2.76574       -0.09599        0.38384
C         -1.95812        1.18775        0.58446
C         -0.95726        1.49784       -0.54317
C         -1.93046       -1.37424        0.32009
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28
react_r3b.log	
N         -5.44669       -0.98355       -0.14793
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27
ts_E-TS1.log	
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31
ts_E-TS1b.log	
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29
ts_E-TS1c.log	
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55
ts_E-TS2.log	
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27
ts_E-TS3.log	
C          0.67150       -0.78790        0.77389
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H          0.81077        0.23140        1.11563
H         -0.73897       -2.38049        0.88643
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H         -5.89532       -2.24924       -2.91795
37
ts_E-TS4.log	
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51
ts_TS-8.log	
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27
ts_Z-TS1.log	
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55
ts_Z-TS2.log	
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37
ts_Z-TS4.log	
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H          0.90877        1.51963       -6.30231
H         -1.00780        1.42763       -3.91756
H          2.04354        1.33676       -4.07501
H         -0.82345        3.80712       -5.23497
H          1.49674        4.92566       -5.01917
H         -0.84146        1.61385       -6.40058
H         -0.17538        0.06589       -4.64084
H          1.16024        0.52131       -2.79019
H          0.20521        3.82647       -6.66318
H          2.18469        3.31672       -5.06320
N          1.03193        3.79239       -3.36974
N          0.85047        2.52236       -1.42303
C          0.69559        5.05198       -2.69173
H          1.61615        5.61070       -2.49499
H          0.08506        5.64168       -3.37890
C         -0.06317        4.78531       -1.40261
H         -0.15066        5.70951       -0.83081
H         -1.07046        4.42885       -1.63423
C          0.67745        3.71668       -0.61048
H          0.12707        3.42929        0.28834
H          1.65618        4.09254       -0.29301
23
ts_Z-TS5.log	
C         -0.02875       -3.04613        0.14863
C          0.72955       -2.08385       -0.50717
N         -1.25479        0.18047        1.07485
N         -1.39977       -0.12899       -0.14963
N         -1.07780       -0.77941       -1.03791
C         -2.09181        1.22004        1.52679
C         -3.00157        1.92040        0.72361
C         -1.97877        1.56003        2.88037
C         -3.77773        2.93559        1.27215
H         -3.09794        1.66950       -0.32667
C         -2.75865        2.57578        3.41754
H         -1.27305        1.01536        3.49701
C         -3.66442        3.27207        2.61883
H         -4.47683        3.46838        0.63754
H         -2.65823        2.82492        4.46771
H         -4.27156        4.06427        3.03916
H         -0.19809       -2.85575        1.22722
O         -0.56684       -4.07123       -0.36226
H          1.21362       -1.33085        0.10733
C          1.15234       -2.24726       -1.93928
H          0.31344       -2.59539       -2.54910
H          1.49460       -1.29808       -2.35882
H          1.96418       -2.97441       -2.06454
27
ts_Z-TS5b.log	
C         -0.35854       -3.10169       -0.04005
C          0.60696       -2.22796       -0.52760
N         -1.13755        0.13918        1.15064
N         -1.18307        0.01895       -0.11139
N         -0.86471       -0.56921       -1.04689
C         -1.83142        1.25687        1.66782
C         -2.47832        2.22687        0.90287
C         -1.84888        1.38664        3.06324
C         -3.13082        3.30200        1.50777
H         -2.47717        2.15171       -0.17866
C         -2.49315        2.45053        3.66836
H         -1.34798        0.63683        3.66477
C         -3.14043        3.41925        2.89541
H         -3.62108        4.03415        0.88014
H         -2.50670        2.55019        4.74738
H         -0.59570       -2.98784        1.03630
O         -1.00545       -3.96535       -0.70005
H          1.15311       -1.63720        0.20157
C          1.13500       -2.33825       -1.92966
H          0.31229       -2.46334       -2.64001
H          1.68470       -1.43795       -2.21462
H          1.80895       -3.19321       -2.06525
O         -3.74646        4.43086        3.58166
C         -4.40439        5.43079        2.82293
H         -4.81360        6.13656        3.54168
H         -3.70289        5.94815        2.16232
H         -5.21678        5.00296        2.22877
25
ts_Z-TS5c.log	
C         -0.31798       -3.12177       -0.03570
C          0.64782       -2.26719       -0.54321
N         -1.10883        0.17678        1.21207
N         -1.20144        0.01007       -0.04971
N         -0.94181       -0.55915       -0.99884
C         -1.80916        1.26940        1.71491
C         -2.57014        2.16214        0.93872
C         -1.72357        1.46525        3.10455
C         -3.22639        3.22033        1.53766
H         -2.64358        2.02266       -0.13282
C         -2.37710        2.52043        3.70648
H         -1.13538        0.77317        3.69373
C         -3.12395        3.39048        2.91487
H         -3.81382        3.91219        0.94963
H         -2.31592        2.67734        4.77457
H         -0.51058       -3.01758        1.05117
O         -1.01262       -3.96516       -0.67987
H          1.21395       -1.67451        0.16906
C          1.10295       -2.33234       -1.97357
H          0.24869       -2.47289       -2.64241
H          1.60777       -1.40942       -2.27020
H          1.79738       -3.16031       -2.16436
N         -3.81480        4.50604        3.54429
O         -3.71509        4.64039        4.75121
O         -4.46308        5.25800        2.83789
23
ts_Z-TS6.log	
C          2.36282        2.35493       -0.20194
C          2.08802        1.54942       -1.46359
N          0.22300        2.25453       -0.06115
N         -0.03532        2.42359       -1.34042
N          0.88386        2.07204       -2.14360
C         -0.65087        2.89039        0.81277
C         -1.65830        3.80003        0.43400
C         -0.49047        2.61734        2.18415
C         -2.47638        4.38471        1.39413
H         -1.78855        4.03973       -0.61305
C         -1.30605        3.21692        3.13441
H          0.28593        1.92120        2.48186
C         -2.31187        4.10374        2.74976
H         -3.24887        5.07798        1.07823
H         -1.15945        2.98662        4.18413
H         -2.95083        4.56866        3.49068
H          2.25345        3.44764       -0.34576
O          2.98999        1.92427        0.75967
H          2.92174        1.74033       -2.14968
C          1.99574        0.05134       -1.19210
H          1.85018       -0.48892       -2.12890
H          2.91308       -0.30634       -0.72120
H          1.15820       -0.15818       -0.52500
51
ts_Z-TS7.log	
C          1.45202        1.61063       -0.02702
C          0.61887        1.25007       -1.23023
N          0.53233        2.55321        0.57169
N         -0.77472        2.31213        0.11671
N         -0.70655        1.53864       -0.87213
C          0.73905        3.26374        1.74931
C         -0.29693        4.01874        2.32117
C          2.00205        3.27013        2.36030
C         -0.06325        4.76103        3.47192
H         -1.27208        4.01975        1.85421
C          2.21871        4.02561        3.50683
H          2.80455        2.67280        1.94765
C          1.19267        4.77596        4.07496
H         -0.87569        5.33840        3.89870
H          3.20219        4.01802        3.96295
H          1.36707        5.35857        4.97098
H          2.41191        2.08243       -0.24769
O          1.80376        0.52593        0.84943
H          1.01769       -0.01551        0.98385
H          0.82900        2.33434       -2.23087
N          0.88583        3.18208       -3.11357
C          1.93671        3.27961       -3.88127
C         -0.36921        3.82997       -3.47182
C          3.16056        2.49290       -3.49203
N          1.95943        3.99890       -5.01040
C         -0.49817        3.90904       -4.98598
H         -1.17567        3.24341       -3.02762
H         -0.40305        4.83228       -3.03240
C          3.48516        1.37913       -4.50428
H          4.01569        3.16592       -3.38057
H          2.96424        2.06278       -2.51059
C          3.17702        4.15706       -5.81528
C          0.73151        4.59975       -5.55103
H         -1.39314        4.46133       -5.27291
H         -0.57303        2.89841       -5.39627
C          4.27467        1.85312       -5.72544
H          2.55187        0.89783       -4.81791
H          4.07121        0.61702       -3.98548
C          3.56155        2.89470       -6.58773
H          2.97616        4.97739       -6.50414
H          3.99978        4.48196       -5.17325
H          0.72331        5.66908       -5.31799
H          0.76599        4.49130       -6.63668
H          5.22564        2.27647       -5.38127
H          4.52363        0.98687       -6.34356
H          2.65724        2.46978       -7.03691
H          4.22136        3.18562       -7.40924
C          0.86534       -0.04153       -1.97159
H          0.19612       -0.10736       -2.83353
H          1.89115       -0.07794       -2.35048
H          0.71298       -0.93801       -1.35936
23
ts_Z-TS9.log	
C         -1.76209        1.25590       -0.93702
C         -0.62782        1.00966       -0.12855
H         -2.72267        0.95404       -0.48577
H         -0.80990        0.53732        0.83002
N         -2.25553        3.22465        0.09877
N         -1.25029        3.58671        0.57154
N         -0.16694        2.96426        0.91417
C          1.04003        3.64195        0.69659
C          1.16471        4.80064       -0.08514
C          2.19363        3.07154        1.25169
C          2.41566        5.36732       -0.29847
H          0.27819        5.25430       -0.51322
C          3.44063        3.63590        1.01712
H          2.09232        2.18351        1.86508
C          3.56196        4.78892        0.24318
H          2.49465        6.26697       -0.89830
H          4.32248        3.17877        1.45124
H          4.53433        5.23318        0.06938
O         -1.72408        1.55813       -2.17338
C          0.71489        0.82312       -0.77587
H          0.97333        1.68192       -1.40135
H          1.50755        0.69280       -0.03831
H          0.71091       -0.05698       -1.43072
30
nmr_cis2a.log	opt m062x/631+g(d,p) nmr mpw1pw91/6-311+G(2d,p)
C         -2.39757        1.85101       -1.45789
C         -1.11510        1.46363       -1.07830
C         -0.60103        1.87488        0.16013
C         -1.38751        2.67261        1.00295
C         -2.67008        3.04743        0.60911
C         -3.18602        2.64164       -0.62109
H         -2.78210        1.52589       -2.41986
H         -0.51113        0.84832       -1.73344
H         -1.00305        2.99870        1.96324
H         -3.26671        3.66371        1.27461
H         -4.18542        2.93648       -0.92304
C          1.17533        1.47626        1.96569
C          2.60355        0.96494        1.66700
H          1.22259        2.48321        2.38404
H          3.25499        1.83543        1.49663
N          0.70368        1.53895        0.55627
N          1.42857        0.68553       -0.21569
N          2.47722        0.31133        0.34277
C          3.24497        0.04790        2.69626
H          3.17210        0.53168        3.67658
H          2.66502       -0.87903        2.75829
C          4.70430       -0.25733        2.36406
H          5.29968        0.66126        2.33922
H          5.14232       -0.92298        3.11221
H          4.78955       -0.74110        1.38720
C          0.29868        0.62234        2.83894
C         -0.34378        1.17238        3.94954
N         -0.86530        1.66776        4.87611
C          0.00857       -0.68980        2.45124
N         -0.20195       -1.78171        2.08075
30
nmr_trans2a.log	opt m062x/631+g(d,p) nmr mpw1pw91/6-311+G(2d,p)
C         -2.87142        1.26823       -0.89035
C         -1.48551        1.39545       -0.87051
C         -0.79630        1.32279        0.34977
C         -1.51513        1.12494        1.53703
C         -2.90251        1.00440        1.49855
C         -3.59223        1.07463        0.28904
H         -3.39108        1.32604       -1.84195
H         -0.93469        1.54910       -1.79010
H         -0.99814        1.06639        2.48839
H         -3.44363        0.85339        2.42756
H         -4.67271        0.98075        0.26500
C          1.40893        1.76615        1.59659
C          2.80051        1.73638        0.93036
H          1.32307        0.96490        2.33670
H          3.39255        2.61504        1.20727
N          0.60030        1.41689        0.40136
N          1.30807        1.60073       -0.73606
N          2.51968        1.80628       -0.52250
C          3.58975        0.45987        1.23354
H          3.70028        0.38993        2.32182
H          2.98984       -0.40271        0.91574
C          4.96266        0.43247        0.56667
H          5.56394        1.29008        0.88569
H          5.50487       -0.47784        0.83499
H          4.87284        0.46845       -0.52172
C          1.01537        3.07152        2.23081
C          0.42187        3.10568        3.49397
N         -0.06890        3.09640        4.55927
C          1.13498        4.24976        1.48536
N          1.25768        5.20675        0.81989
17
nmr_tms.log	opt m062x/631+g(d,p) nmr mpw1pw91/6-311+G(2d,p)
Si        -1.09868        1.38720       -0.00000
C         -2.98318        1.38756       -0.00013
H         -3.37343        2.41102       -0.00008
H         -3.37371        0.87602       -0.88646
H         -3.37382        0.87588        0.88606
C         -0.47073        2.27582        1.53876
H         -0.82274        1.77747        2.44844
H          0.62428        2.28992        1.56211
H         -0.82363        3.31249        1.56202
C         -0.47095       -0.38969        0.00014
H         -0.82355       -0.92827       -0.88607
H          0.62405       -0.41716        0.00004
H         -0.82337       -0.92808        0.88654
C         -0.47051        2.27565       -1.53877
H          0.62449        2.29089       -1.56133
H         -0.82134        1.77647       -2.44845
H         -0.82448        3.31195       -1.56282
