18
2-(2-Bromophenyl)acetic Acid
C          2.69492        1.65062       -0.04704
C          1.38961        1.88204       -0.44633
C          3.07985        0.37771        0.34237
C          2.15852       -0.65693        0.33388
C          0.85718       -0.40440       -0.06582
C          0.44359        0.86304       -0.46655
H          3.40977        2.46446       -0.03881
H          1.08604        2.87926       -0.74593
H          4.09836        0.18347        0.65688
H          2.44346       -1.65553        0.63880
Br        -0.37649       -1.84004       -0.05088
C         -0.96241        1.13841       -0.88770
C         -1.92660        1.24390        0.28497
H         -1.30889        0.36861       -1.58391
H         -1.01005        2.09618       -1.41603
O         -1.60380        1.49669        1.40365
O         -3.22572        1.08633       -0.03569
H         -3.31336        0.83439       -0.96080

12
Pyrrole-2-carbaldehyde
C         -1.60635       -0.90883        0.00006
C         -1.97990        0.42238       -0.00008
N         -0.25924       -0.96946       -0.00002
C          0.26402        0.29324        0.00001
C         -0.79891        1.18198        0.00006
H         -2.21091       -1.80207        0.00009
H         -2.99296        0.79166       -0.00015
H         -0.71431        2.25793        0.00008
C          1.68823        0.50333        0.00001
O          2.50105       -0.39809       -0.00002
H          2.00386        1.56482       -0.00005
H          0.31813       -1.79392       -0.00004

15
2-Isocyano-2-methylpropane
C         -0.72911       -1.34281       -0.54621
C         -0.25354       -0.00006       -0.00000
H         -1.82044       -1.36784       -0.55629
H         -0.36654       -2.16179        0.07667
H         -0.36669       -1.49428       -1.56403
C         -0.72827        0.19806        1.43621
H         -1.81953        0.20074        1.46345
H         -0.36664        1.14755        1.83366
H         -0.36486       -0.60698        2.07657
C         -0.72957        1.14460       -0.88932
H         -1.82091        1.16562       -0.90566
H         -0.36725        1.01514       -1.91021
H         -0.36733        2.10178       -0.51144
N          1.17802        0.00001       -0.00064
C          2.34284        0.00020       -0.00038

17
Toluidine
C         -0.71626       -1.19554       -0.00819
C         -1.43423        0.00000       -0.00447
C          0.66762       -1.18724       -0.01070
C          1.39277        0.00001       -0.00915
C          0.66761        1.18724       -0.01070
C         -0.71628        1.19554       -0.00819
N         -2.82206       -0.00001       -0.06304
C          2.89119       -0.00000        0.02234
H          3.29901        0.88341       -0.47325
H          3.29905       -0.88256       -0.47478
H          3.26975       -0.00089        1.04980
H         -1.25073       -2.14031       -0.01771
H          1.19832       -2.13435       -0.01541
H          1.19831        2.13436       -0.01541
H         -1.25074        2.14031       -0.01770
H         -3.26154       -0.83438        0.29005
H         -3.26156        0.83437        0.29003

59
Ugi Adduct 1j
C          0.94926       -0.00881        2.32834
C          1.40878       -0.54129        1.02210
C          2.74338        0.03594        0.52469
N          3.37447       -0.79022       -0.32145
C          4.56528       -0.45980       -1.10837
C          4.88730       -1.69962       -1.93115
H          5.10203       -2.55205       -1.28217
H          5.76281       -1.51666       -2.55608
H          4.05129       -1.96534       -2.58380
C          5.73241       -0.13428       -0.18242
H          5.93532       -0.97625        0.48300
H          5.51210        0.74365        0.42338
H          6.62988        0.06122       -0.77381
C          4.27046        0.71788       -2.03457
H          3.45980        0.46607       -2.72353
H          5.15536        0.96168       -2.62682
H          3.98507        1.59722       -1.45686
O          3.13717        1.15267        0.83620
H          2.84655       -1.61546       -0.58863
C          0.08951       -0.57824        3.24294
C         -0.12156        0.37179        4.26792
C          0.62129        1.48578        3.94767
N          1.25418        1.24165        2.77357
H         -0.35129       -1.56019        3.16108
H         -0.73439        0.25160        5.14735
H          0.75771        2.41640        4.47426
H          1.92664        1.81562        2.28439
N          0.40759       -0.34231       -0.05159
H          1.50728       -1.62376        1.10581
C         -0.15708        0.95122       -0.22647
C         -1.12937        1.42847        0.64472
C          0.28939        1.75554       -1.26313
C         -0.26645        3.01066       -1.45899
C         -1.25658        3.49269       -0.61181
C         -1.66642        2.68511        0.44849
H         -2.43307        3.04371        1.12716
H         -1.46189        0.80532        1.46478
H          0.08448        3.62863       -2.27871
C         -1.87802        4.83767       -0.82823
H          1.07860        1.39614       -1.91388
H         -1.36679        5.39078       -1.61713
H         -1.84743        5.43928        0.08339
H         -2.92955        4.73979       -1.11408
C          0.26203       -1.34149       -0.96028
O          1.01176       -2.30877       -0.98377
C         -0.86616       -1.25046       -1.97829
C         -2.18148       -0.67988       -1.54294
H         -0.99053       -2.27982       -2.32134
H         -0.49444       -0.67705       -2.83186
C         -2.71919        0.42252       -2.20276
C         -2.92976       -1.22186       -0.50034
C         -4.14129       -0.67643       -0.10683
C         -4.63916        0.43224       -0.77053
C         -3.92818        0.97901       -1.82752
H         -2.15191        0.86585       -3.01316
Br        -2.30077       -2.74405        0.43006
H         -4.68711       -1.12229        0.71468
H         -5.58453        0.86186       -0.46095
H         -4.31046        1.84460       -2.35517

58
Iminium Intermediate 4
C          1.00453        2.55706       -0.27402
C          1.06729        1.32285        0.36495
C          2.50672        0.84687        0.61054
N          2.92412       -0.10835       -0.22268
C          4.25682       -0.74807       -0.17915
C          4.24800       -1.80639       -1.27174
H          3.49467       -2.57406       -1.07287
H          5.21797       -2.30221       -1.31240
H          4.05452       -1.36392       -2.25244
C          4.47836       -1.39386        1.18302
H          3.70890       -2.14032        1.38832
H          4.45706       -0.64884        1.97769
H          5.45160       -1.88794        1.19688
C          5.32693        0.29707       -0.47079
H          5.16315        0.75555       -1.44907
H          6.30894       -0.17884       -0.48070
H          5.33247        1.07409        0.29324
O          3.15033        1.46094        1.43010
H          2.22456       -0.56165       -0.79095
C          2.12157        3.26327       -0.78546
C          1.67309        4.45420       -1.31439
C          0.28968        4.48601       -1.12320
N         -0.09788        3.36639       -0.51545
H          3.14107        2.91607       -0.73558
H          2.26187        5.22787       -1.77946
H         -0.42565        5.25007       -1.38914
H         -1.04677        3.13920       -0.26585
N          0.02271        0.59858        0.79389
C         -1.31997        1.01984        0.51359
C         -1.84323        0.83981       -0.75987
C         -2.07016        1.62160        1.50958
C         -3.36647        2.02978        1.22860
C         -3.92133        1.84685       -0.03533
C         -3.13372        1.25343       -1.02498
H         -3.54616        1.10174       -2.01596
H         -1.24209        0.36962       -1.52866
H         -3.95497        2.50049        2.00789
C         -5.33217        2.24533       -0.32535
H         -1.64134        1.78011        2.49286
H         -5.71502        2.94217        0.42003
H         -5.98149        1.36469       -0.32167
H         -5.42183        2.70611       -1.31049
C          0.23313       -0.57272        1.62406
O          1.30376       -0.75502        2.11371
C         -0.95125       -1.46847        1.90481
C         -1.91321       -1.82349        0.81022
H         -1.50698       -1.00333        2.72521
H         -0.49242       -2.36894        2.32024
C         -3.28048       -1.66001        1.01943
C         -1.51736       -2.37471       -0.40529
C         -2.42940       -2.72465       -1.38689
C         -3.78210       -2.53527       -1.15502
C         -4.20837       -2.00799        0.05431
H         -3.61647       -1.24386        1.96264
Br         0.32069       -2.67048       -0.76297
H         -2.08207       -3.15214       -2.31867
H         -4.49911       -2.81526       -1.91719
H         -5.26538       -1.87371        0.24916

57
Intermediate 5
C         -0.37040        0.17531        2.06217
C          0.47981        0.71447        1.02417
C          1.97578        0.49923        1.13475
N          2.71151        0.53849       -0.06816
C          3.68520        1.65817       -0.29855
C          3.59822        2.66619        0.84209
H          2.58030        3.04661        0.96174
H          4.23770        3.51138        0.58498
H          3.93663        2.25474        1.79158
C          3.28588        2.38180       -1.58426
H          2.24847        2.71499       -1.51650
H          3.39618        1.74029       -2.45434
H          3.92702        3.25713       -1.70833
C          5.10037        1.10117       -0.37574
H          5.36362        0.60499        0.56071
H          5.80321        1.92158       -0.53814
H          5.19958        0.39347       -1.19692
O          2.52327        0.40034        2.20629
C         -1.75307        0.02935        2.13051
C         -2.04757       -0.67190        3.30660
C         -0.84806       -0.93569        3.93921
N          0.14572       -0.43259        3.18222
H         -2.45915        0.37329        1.39430
H         -3.02496       -0.96109        3.65793
H         -0.64169       -1.43313        4.87342
H          1.12840       -0.40346        3.40343
N          0.14430        1.40606        0.00323
C         -1.15275        1.89516       -0.17053
C         -1.62662        2.94764        0.61062
C         -1.96406        1.37886       -1.17469
C         -3.24131        1.88265       -1.35932
C         -3.73319        2.92697       -0.58340
C         -2.89639        3.45228        0.39866
H         -3.24959        4.27126        1.01733
H         -0.99429        3.35685        1.38999
H         -3.86882        1.45147       -2.13307
C         -5.09989        3.49397       -0.81811
H         -1.59687        0.56678       -1.78815
H         -5.75943        2.75957       -1.28388
H         -5.05764        4.36365       -1.48151
H         -5.56117        3.82071        0.11616
C          2.53454       -0.44926       -1.00244
O          3.15544       -0.48452       -2.04520
C          1.59728       -1.58570       -0.64458
C          0.36052       -1.68138       -1.49657
H          1.30652       -1.58052        0.40637
H          2.19016       -2.49743       -0.77951
C          0.29362       -1.12249       -2.77143
C         -0.76350       -2.37456       -1.04660
C         -1.91543       -2.48131       -1.81072
C         -1.95606       -1.90776       -3.07002
C         -0.84463       -1.23436       -3.55212
H          1.16219       -0.60092       -3.15138
Br        -0.75463       -3.24558        0.63580
H         -2.76864       -3.01910       -1.41815
H         -2.85416       -1.99395       -3.67018
H         -0.86168       -0.78711       -4.53881

40
Maleimide 2j
C         -2.06006        3.55347       -0.99147
C         -0.88371        4.22153       -0.69712
N          0.07195        3.30513       -0.45564
C         -1.78828        2.18244       -0.91956
C         -0.44430        2.03898       -0.58274
H         -2.47954        1.37389       -1.09254
C          0.36637        0.88523       -0.39990
C          0.06430       -0.42980       -0.44442
C          1.84877        1.00199       -0.13991
O          2.44925        2.04756       -0.01761
O          1.44088       -2.39240       -0.30663
C          1.31632       -1.19436       -0.27606
N          2.36329       -0.27259       -0.07436
C         -1.21484       -1.10748       -0.65399
C         -1.40336       -1.87099       -1.80682
C         -2.59817       -2.52244       -2.05353
C         -3.63413       -2.43201       -1.13641
C         -3.46583       -1.70310        0.02918
C         -2.26327       -1.05576        0.26621
H         -0.58822       -1.94017       -2.51700
H         -2.71934       -3.10180       -2.96076
H         -4.57509       -2.93752       -1.31883
H         -4.25885       -1.64156        0.76319
Br        -2.06550       -0.12879        1.89910
H          1.04594        3.45523       -0.23245
C          3.76363       -0.70646        0.16556
C          4.69286        0.48200        0.37903
C          4.24348       -1.49012       -1.05425
C          3.79176       -1.57783        1.41965
H          4.73339        1.13734       -0.48936
H          5.69211        0.07775        0.55434
H          4.40693        1.07969        1.24312
H          3.44146       -1.00981        2.28442
H          4.81884       -1.89337        1.61409
H          3.17233       -2.46526        1.30404
H          4.21759       -0.85886       -1.94548
H          3.63124       -2.37364       -1.22587
H          5.27576       -1.80810       -0.89408
H         -3.00534        4.01535       -1.22724
H         -0.67375        5.27787       -0.64492

17
Copper-Proline Complex
C          1.02329       -1.81773       -0.27337
C          2.05837       -0.84260       -0.81628
N          0.15610       -1.00766        0.63470
H          1.50448       -2.61196        0.30431
H          0.42997       -2.28759       -1.05789
C          0.78723        0.34872        0.78031
C          2.22340        0.15081        0.32306
H          2.83005       -0.28390        1.12423
H          2.66047        1.10043        0.02243
H          1.67080       -0.32787       -1.69967
H          2.98311       -1.34597       -1.10023
C          0.08756        1.50952       -0.00957
H          0.71910        0.64608        1.82998
O          0.75563        2.51612       -0.15014
O         -1.12501        1.34549       -0.39521
Cu        -1.66036       -0.46104       -0.03694
H          0.13562       -1.45053        1.54324

57
Cu-Substrate Complex 6
C         -0.78098       -2.18171        3.28776
C         -1.41501       -0.96707        3.40781
N         -0.77846       -0.05950        2.57673
C          0.28512       -2.02532        2.38305
C          0.30412       -0.70969        1.96554
H          0.96309       -2.79292        2.04506
C          1.14613        0.01215        1.07292
C          1.97775       -0.40790        0.09814
C          1.25130        1.50943        1.16716
O          0.62648        2.19339        1.94938
O          3.54276        0.80481       -1.27220
C          2.68589        0.78874       -0.42797
N          2.17506        1.92217        0.23415
C          2.24672       -1.74192       -0.42821
C          3.57183       -2.18651       -0.47664
C          3.89513       -3.44528       -0.94545
C          2.89208       -4.29015       -1.39644
C          1.57454       -3.86534       -1.38915
C          1.25582       -2.60025       -0.91822
H          4.35130       -1.52022       -0.12926
H          4.92980       -3.76525       -0.96103
H          3.13197       -5.27930       -1.76806
H          0.78568       -4.50633       -1.76132
Br        -0.56015       -2.08732       -1.01062
C          2.67648        3.29551       -0.04442
C          4.15830        3.34888        0.31898
C          1.92877        4.34021        0.77442
C          2.46896        3.60075       -1.52651
H          4.29887        3.12553        1.37896
H          4.53914        4.35472        0.13156
H          4.73949        2.64456       -0.27414
H          3.00858        2.90169       -2.16190
H          2.83051        4.60953       -1.73463
H          1.40742        3.56625       -1.78185
H          2.06844        4.20696        1.84541
H          0.85925        4.33855        0.56796
H          2.33073        5.31500        0.49117
H         -1.08066       -3.09427        3.77724
H         -2.23210       -0.65512        4.03786
Cu        -2.15116       -0.18811        1.10989
O         -3.52621       -0.92746       -0.00420
N         -2.01783        1.30476       -0.48051
C         -3.43569        1.27627       -0.89140
C         -1.61876        2.69475       -0.71520
C         -2.38171        3.15380       -1.97612
C         -3.48608        2.09628       -2.17143
C         -3.97558       -0.16022       -0.93764
O         -4.77448       -0.46564       -1.80075
H         -1.51151        0.72575       -1.14948
H         -0.53492        2.76466       -0.81108
H         -1.91044        3.28502        0.15696
H         -1.71882        3.19718       -2.84269
H         -2.79128        4.15622       -1.83816
H         -3.27685        1.44258       -3.02081
H         -4.47054        2.52957       -2.34228
H         -3.99519        1.79551       -0.10118
H         -0.68390        0.94011        2.75448

56
Deprotonated Cu-Substrate Complex 7
C          0.43501        4.56004       -0.68099
C         -0.70216        3.78302       -0.40734
N         -0.37889        2.51015       -0.16088
C          1.51369        3.69968       -0.59910
C          0.99642        2.42134       -0.26966
H          2.55595        3.92724       -0.74055
C          1.74700        1.25424       -0.00661
C          1.44132        0.01742        0.50351
C          3.23498        1.22870       -0.29643
O          3.90306        2.09850       -0.80804
O          2.80440       -1.81494        1.23313
C          2.67618       -0.75171        0.67043
N          3.72982        0.00663        0.11618
C          0.19956       -0.53872        1.03720
C         -0.52440        0.14714        2.02338
C         -1.64601       -0.40042        2.62407
C         -2.07115       -1.67010        2.26475
C         -1.39160       -2.36936        1.27789
C         -0.28600       -1.79692        0.66582
H         -0.17355        1.12747        2.32078
H         -2.20769        0.18094        3.34268
H         -2.95275       -2.10251        2.72285
H         -1.72771       -3.34920        0.96192
Br         0.47555       -2.73988       -0.79206
C          5.15181       -0.36034       -0.02989
C          5.52630       -0.29718       -1.51185
C          5.43148       -1.77508        0.46552
C          6.00285        0.61569        0.78225
H          6.57639       -0.57551       -1.63243
H          5.37764        0.70244       -1.91548
H          4.91744       -1.00351       -2.08114
H          5.86065        1.63915        0.43871
H          7.05904        0.35304        0.68058
H          5.73553        0.55538        1.83984
H          6.49188       -1.97286        0.28577
H          4.84163       -2.51886       -0.06850
H          5.22492       -1.88953        1.52745
H          0.45321        5.61754       -0.90037
H         -1.73641        4.09817       -0.37456
Cu        -1.79566        1.22408       -0.03118
O         -3.58419        1.46478        1.14157
N         -2.93780       -0.27325       -0.81586
C         -4.32876        0.19445       -0.68978
C         -2.92214       -0.99584       -2.08648
C         -4.27677       -1.73045       -2.15685
C         -5.17458       -0.98950       -1.14221
C         -4.56107        0.77975        0.71667
O         -5.63336        0.54876        1.27316
H         -2.79599       -0.96384       -0.07747
H         -2.05486       -1.65499       -2.13830
H         -2.83574       -0.26112       -2.89130
H         -4.15915       -2.78204       -1.88317
H         -4.68585       -1.70908       -3.16990
H         -5.40851       -1.60888       -0.27371
H         -6.12695       -0.67152       -1.56700
H         -4.44219        1.02320       -1.40073

56
Transition State Oxidative Addition TS1
C          0.42390       -2.39869        3.23832
C          1.24925       -1.36544        2.77060
N          0.62003       -0.62399        1.84936
C         -0.77607       -2.28090        2.54456
C         -0.63522       -1.16284        1.69829
H         -1.66361       -2.88513        2.63988
C         -1.62252       -0.53685        0.89904
C         -1.70318        0.72857        0.40045
C         -2.89732       -1.23844        0.51909
O         -3.19547       -2.38769        0.75295
O         -3.44743        1.91477       -0.74318
C         -3.00701        0.90308       -0.24878
N         -3.68837       -0.33409       -0.17068
C         -0.78432        1.85632        0.54892
C         -1.20210        3.00374        1.21996
C         -0.35999        4.08905        1.40071
C          0.93352        4.04961        0.89998
C          1.37669        2.94146        0.19769
C          0.52529        1.85319        0.05764
H         -2.21355        3.02652        1.60854
H         -0.71565        4.96479        1.93136
H          1.60621        4.88817        1.04240
H          2.38301        2.88784       -0.19541
C         -5.00223       -0.70372       -0.73115
C         -4.80869       -1.84683       -1.72864
C         -5.66166        0.46023       -1.46247
C         -5.92141       -1.13788        0.41095
H         -5.77543       -2.12613       -2.15538
H         -4.37129       -2.71982       -1.24729
H         -4.15448       -1.52640       -2.54278
H         -5.50653       -1.99047        0.94604
H         -6.89887       -1.41538        0.00798
H         -6.06250       -0.31261        1.11295
H         -6.61761        0.09544       -1.84827
H         -5.05930        0.81468       -2.29723
H         -5.84771        1.30732       -0.80486
H          0.67215       -3.12652        3.99758
H          2.27036       -1.13822        3.05111
Cu         1.59502        0.17170        0.27701
O          3.52249        0.87061        0.53836
N          2.65545       -1.65156       -0.11447
C          4.07876       -1.31137       -0.28247
C          2.20801       -2.47008       -1.25861
C          3.43793       -2.63656       -2.14845
C          4.27940       -1.42069       -1.78848
C          4.47183        0.08003        0.25103
O          5.67785        0.30242        0.31869
H          2.48926       -2.12994        0.76179
H          1.41568       -1.93791       -1.79398
H          1.79305       -3.42104       -0.91713
H          3.17594       -2.68865       -3.20763
H          3.97932       -3.55261       -1.89003
H          3.87642       -0.52399       -2.27013
H          5.33345       -1.50575       -2.04832
H          4.72021       -2.04527        0.22027
Br         0.73513        0.80053       -1.84194

56
Intermediate Copper Complex 8
C          0.67685       -1.74005        3.51626
C          1.45434       -0.82478        2.80453
N          0.72018       -0.28641        1.81520
C         -0.58130       -1.76656        2.90710
C         -0.53424       -0.84107        1.85676
H         -1.44847       -2.34016        3.19247
C         -1.56925       -0.36922        1.00609
C         -1.69725        0.82847        0.37564
C         -2.80517       -1.16229        0.73264
O         -3.05761       -2.27564        1.13257
O         -3.48969        1.76990       -0.92920
C         -3.00959        0.85504       -0.30546
N         -3.62915       -0.39097       -0.07597
C         -0.80843        1.97642        0.43680
C         -1.32721        3.27415        0.55469
C         -0.49181        4.36290        0.72052
C          0.88423        4.18681        0.77230
C          1.43141        2.91785        0.62895
C          0.57667        1.85427        0.43810
H         -2.40099        3.40574        0.52370
H         -0.91857        5.35490        0.81949
H          1.54333        5.03746        0.91002
H          2.50185        2.75140        0.64552
C         -4.92222       -0.88948       -0.58605
C         -4.67009       -2.15539       -1.40622
C         -5.61622        0.12843       -1.48412
C         -5.83642       -1.19071        0.60154
H         -5.61928       -2.52962       -1.79779
H         -4.20913       -2.93359       -0.80051
H         -4.01562       -1.93015       -2.25133
H         -5.39526       -1.94062        1.25617
H         -6.79760       -1.56226        0.23731
H         -6.01773       -0.27958        1.17661
H         -6.54774       -0.33053       -1.82624
H         -5.01401        0.38632       -2.35377
H         -5.85236        1.05086       -0.95706
H          0.99276       -2.30096        4.38378
H          2.49036       -0.54379        2.92809
Cu         1.44975        0.20569        0.10984
O          3.45142        0.67014        0.68158
N          2.29262       -1.66011       -0.09369
C          3.75991       -1.52700       -0.17863
C          1.84982       -2.54356       -1.19392
C          2.99833       -2.54872       -2.21271
C          4.00284       -1.52831       -1.68020
C          4.29950       -0.25489        0.50047
O          5.49671       -0.24765        0.76938
H          2.02993       -2.05290        0.80436
H          0.92755       -2.15083       -1.62129
H          1.65268       -3.54737       -0.80636
H          2.64203       -2.28518       -3.20939
H          3.45102       -3.54249       -2.26755
H          3.77474       -0.53644       -2.07524
H          5.03929       -1.76840       -1.91450
H          4.24519       -2.39609        0.28110
Br         1.07494        0.62268       -2.17277

56
Transition State Reductive Elimination TS2
C          1.11371       -1.42009        3.28035
C          1.67969       -0.38773        2.54008
N          0.81044       -0.02022        1.57583
C         -0.14672       -1.69275        2.73434
C         -0.33236       -0.78936        1.68786
H         -0.87870       -2.41084        3.06790
C         -1.48161       -0.43542        0.94329
C         -1.76335        0.78508        0.41362
C         -2.65910       -1.31583        0.72975
O         -2.78356       -2.46433        1.08819
O         -3.75184        1.65530       -0.63051
C         -3.13209        0.74318       -0.14097
N         -3.61119       -0.57221        0.03859
C         -0.92746        1.95037        0.53520
C         -1.44175        3.25289        0.60393
C         -0.61508        4.32366        0.88220
C          0.74582        4.12643        1.10212
C          1.29621        2.85821        1.01137
C          0.45716        1.81378        0.66938
H         -2.50322        3.39400        0.44793
H         -1.03446        5.32143        0.94386
H          1.39151        4.96860        1.32629
H          2.35987        2.68000        1.12360
C         -4.89742       -1.15337       -0.39729
C         -4.60965       -2.35873       -1.29352
C         -5.73381       -0.15968       -1.19562
C         -5.68999       -1.57770        0.83873
H         -5.55425       -2.78996       -1.63396
H         -4.04663       -3.12343       -0.76164
H         -4.03948       -2.04571       -2.17104
H         -5.14094       -2.31557        1.42192
H         -6.64412       -2.01232        0.53012
H         -5.89750       -0.70958        1.46881
H         -6.64218       -0.68318       -1.50536
H         -5.21333        0.19033       -2.08601
H         -6.01367        0.71224       -0.60802
H          1.57730       -1.91299        4.12225
H          2.65255        0.07410        2.60331
Cu         1.39342        0.40122       -0.19582
O          3.52894        0.88425        0.28797
N          2.40299       -1.25548       -0.82477
C          3.57909       -1.45146        0.02802
C          1.90567       -2.60692       -1.07466
C          3.16952       -3.49268       -1.17677
C          4.31193       -2.61606       -0.61891
C          4.30647       -0.11927        0.27143
O          5.51773       -0.15199        0.47082
H          2.71072       -0.85657       -1.71113
H          1.27917       -2.61519       -1.96695
H          1.28745       -2.90212       -0.22332
H          3.36275       -3.78786       -2.21062
H          3.04297       -4.41125       -0.59951
H          4.95548       -2.23798       -1.41728
H          4.95391       -3.14204        0.08694
H          3.19465       -1.77091        1.00589
Br         0.80903        0.98976       -2.43081

38
Final Product 3m
C          2.63044        3.32149       -0.00048
C          3.30139        2.11772       -0.00026
N          2.38322        1.11096        0.00021
C          1.25235        3.05978       -0.00019
C          1.10492        1.68587        0.00015
H          0.43787        3.76498       -0.00016
C          0.02121        0.79703        0.00004
C          0.18821       -0.54593       -0.00014
C         -1.43201        1.09580        0.00014
O         -1.94369        2.18721        0.00033
O         -1.38895       -2.36142       -0.00049
C         -1.15209       -1.18027       -0.00046
N         -2.09227       -0.13360       -0.00005
C          1.48528       -1.13937       -0.00006
C          1.70917       -2.52344       -0.00021
C          2.98925       -3.02794       -0.00008
C          4.07867       -2.15805        0.00032
C          3.88856       -0.79232        0.00047
C          2.59815       -0.26633        0.00023
H          0.84711       -3.17742       -0.00043
H          3.14979       -4.09908       -0.00022
H          5.08797       -2.55230        0.00048
H          4.74644       -0.13372        0.00088
C         -3.57528       -0.22414        0.00007
C         -4.05660       -1.66978        0.00003
C         -4.10275        0.46330       -1.25802
C         -4.10253        0.46314        1.25835
H         -3.72616       -2.21651       -0.88141
H         -5.14843       -1.64030        0.00020
H         -3.72591       -2.21662        0.88132
H         -3.71888       -0.03519        2.15151
H         -3.82036        1.51406        1.28896
H         -5.19228        0.39604        1.27443
H         -3.82059        1.51423       -1.28852
H         -5.19250        0.39621       -1.27393
H         -3.71924       -0.03489       -2.15132
H          3.10256        4.29151       -0.00085
H          4.35907        1.92181       -0.00033

4
Carbonate Ion
O          0.47615       -1.20828        0.00000
C          0.00000        0.00020       -0.00000
O          0.80849        1.01649       -0.00000
O         -1.28463        0.19163        0.00000

5
Hydrogen Carbonate Ion
O          1.22350        0.40229        0.00000
C         -0.00000        0.16761        0.00000
O         -0.98471        0.90413       -0.00000
O         -0.31002       -1.22981       -0.00000
H          0.56986       -1.61857       -0.00000

3
Water
O          0.00000        0.00000        0.11670
H          0.00000        0.76161       -0.46679
H         -0.00000       -0.76161       -0.46679

1
Bromide Ion
Br         0.00000        0.00000        0.00000



