113
Ca_catalyst
Ca       6.424656000      8.031728000      3.269990000
N        7.895607000      5.995271000      2.968249000
N        7.085473000      7.759308000      0.930338000
N        4.583696000      9.205271000      2.108590000
C        7.986071000      5.005455000      3.874886000
H        7.605104000      5.242720000      4.872390000
C        8.511187000      3.750101000      3.581355000
H        8.560773000      2.979939000      4.351771000
C        8.959234000      3.511829000      2.278853000
H        9.366368000      2.537918000      2.000043000
C        8.878233000      4.537325000      1.338234000
H        9.219862000      4.384862000      0.312864000
C        8.343684000      5.778457000      1.716447000
C        8.279052000      6.934096000      0.745436000
H        9.196650000      7.540278000      0.909861000
H        8.370497000      6.514022000     -0.270341000
C        6.691468000      8.491294000     -0.111033000
C        7.486451000      8.480267000     -1.410364000
H        8.538089000      8.752546000     -1.227448000
H        7.068888000      9.189897000     -2.133570000
H        7.487400000      7.483774000     -1.881148000
C        5.557390000      9.343107000     -0.124103000
H        5.409304000      9.868928000     -1.068285000
C        4.594269000      9.668136000      0.857750000
C        3.567881000     10.699345000      0.406144000
H        2.683449000     10.717617000      1.054514000
H        3.250891000     10.524861000     -0.631045000
H        4.029252000     11.699235000      0.440629000
C        3.487741000      9.465062000      2.979231000
C        3.515783000     10.563460000      3.881452000
C        2.498196000     10.690872000      4.836765000
H        2.526636000     11.531558000      5.534496000
C        1.447008000      9.779811000      4.904340000
H        0.663166000      9.894353000      5.656453000
C        1.397866000      8.726936000      3.989543000
H        0.562288000      8.025481000      4.032907000
C        2.395586000      8.547673000      3.022026000
C        4.587671000     11.639935000      3.794698000
H        5.326910000     11.298505000      3.055297000
C        3.993646000     12.966873000      3.284954000
H        3.280806000     13.378900000      4.016569000
H        3.459300000     12.838044000      2.334047000
H        4.790408000     13.712089000      3.134172000
C        5.313406000     11.870419000      5.127388000
H        6.106102000     12.625360000      5.003903000
H        5.778123000     10.952044000      5.510099000
H        4.622526000     12.244476000      5.899079000
C        2.283394000      7.407564000      2.016388000
H        3.311886000      7.150967000      1.718083000
C        1.613156000      6.150975000      2.590817000
H        2.051984000      5.851093000      3.551762000
H        1.724270000      5.312067000      1.888698000
H        0.533507000      6.303417000      2.745987000
C        1.527435000      7.842425000      0.745895000
H        0.509777000      8.179940000      0.999457000
H        1.440312000      6.997129000      0.044846000
H        2.036947000      8.660037000      0.224150000
N        4.953591000      5.995558000      3.571685000
N        5.763468000      7.759773000      5.609482000
N        8.265235000      9.205507000      4.431337000
C        4.863071000      5.005748000      2.665145000
H        5.244120000      5.242935000      1.667681000
C        4.337871000      3.750438000      2.958691000
H        4.288292000      2.980280000      2.188319000
C        3.889667000      3.512166000      4.261108000
H        3.482504000      2.538176000      4.539569000
C        3.970680000      4.537725000      5.201666000
H        3.628899000      4.385193000      6.226989000
C        4.505333000      5.778835000      4.823414000
C        4.569829000      6.934528000      5.794410000
H        3.652235000      7.540805000      5.630143000
H        4.478453000      6.514375000      6.810162000
C        6.157871000      8.491225000      6.651228000
C        5.363266000      8.479570000      7.950878000
H        4.311424000      8.751685000      7.768675000
H        5.780887000      9.188945000      8.674308000
H        5.362649000      7.482840000      8.421252000
C        7.292065000      9.342929000      6.664292000
H        7.440366000      9.868599000      7.608548000
C        8.254904000      9.668255000      5.682157000
C        9.281328000     10.699531000      6.133626000
H       10.165878000     10.717857000      5.485340000
H        9.598125000     10.525012000      7.170852000
H        8.819931000     11.699388000      6.098964000
C        9.361055000      9.465175000      3.560494000
C        9.332854000     10.563427000      2.658104000
C       10.350244000     10.690568000      1.702501000
H       10.321630000     11.531135000      1.004604000
C       11.401406000      9.779457000      1.634876000
H       12.185075000      9.893750000      0.882547000
C       11.450650000      8.726724000      2.549888000
H       12.286315000      8.025344000      2.506572000
C       10.453136000      8.547760000      3.517661000
C        8.261125000     11.640047000      2.745073000
H        7.521729000     11.298846000      3.484422000
C        8.855530000     12.966805000      3.254934000
H        9.568314000     13.378868000      2.523250000
H        9.389827000     12.837647000      4.205837000
H        8.058955000     13.712166000      3.405958000
C        7.535377000     11.870862000      1.412477000
H        6.742758000     12.625794000      1.536397000
H        7.070488000     10.952569000      1.029643000
H        8.226306000     12.245045000      0.640891000
C       10.565538000      7.407744000      4.523479000
H        9.537140000      7.151111000      4.822152000
C       11.235752000      6.151064000      3.949082000
H       10.796650000      5.851114000      2.988277000
H       11.124726000      5.312229000      4.651366000
H       12.315416000      6.303452000      3.793816000
C       11.321628000      7.842811000      5.793831000
H       12.339306000      8.180223000      5.540191000
H       11.408831000      6.997560000      6.494936000
H       10.812114000      8.660342000      6.315661000

135
ts_1
C	9.967239	3.581322	2.210261
C	10.623370	4.841025	2.092640
C	9.868603	6.035879	1.920305
C	8.476143	5.941127	1.814967
C	7.829839	4.706311	1.876108
C	8.572671	3.542922	2.082978
N	12.031085	4.898280	1.961924
C	12.872104	4.771293	2.984705
C	12.358618	4.715136	4.416789
C	10.577895	7.385123	1.874008
C	10.996032	7.846272	3.283137
C	10.769474	2.307317	2.476696
C	11.486234	1.777539	1.221959
C	14.274109	4.679951	2.840417
C	15.060461	4.516805	1.673187
C	16.556736	4.369817	1.920114
N	14.556903	4.491845	0.441947
C	15.439641	4.203503	-0.683906
C	14.863253	3.099137	-1.545385
N	13.520952	3.095032	-1.720578
C	12.975600	2.137882	-2.494306
C	13.721362	1.141693	-3.120620
C	15.105977	1.142684	-2.941055
C	15.681322	2.135147	-2.147486
C	9.780444	8.495553	1.182401
C	9.931898	1.184260	3.103196
Ca	12.343158	4.933720	-0.426077
N	12.424649	6.890455	-1.801605
C	11.387081	7.643394	-2.176622
C	10.041183	7.223172	-2.108616
C	9.493080	5.935611	-1.886076
N	10.213340	4.865493	-1.545138
C	9.563091	3.568359	-1.635373
C	9.506453	3.001324	-3.046145
N	8.927665	1.790625	-3.177362
C	8.857008	1.237239	-4.397243
C	9.373741	1.842986	-5.544680
C	9.984550	3.092064	-5.409121
C	10.047154	3.682952	-4.147049
B	7.765420	0.563906	-1.363302
O	8.764868	0.263757	-0.446122
C	9.295146	-1.056715	-0.798672
C	9.650151	-1.793684	0.488225
C	13.759615	7.258901	-2.113186
C	14.369604	6.667123	-3.258061
C	15.722475	6.926146	-3.511330
C	16.478615	7.729856	-2.654732
C	15.877466	8.293939	-1.530314
C	14.522039	8.079693	-1.241998
C	13.551256	5.775408	-4.185193
C	14.374241	4.689058	-4.888540
C	13.899329	8.722527	-0.010180
C	14.060325	10.252399	-0.016739
C	11.617484	9.054503	-2.688751
C	14.460338	8.121883	1.289244
C	12.774716	6.603272	-5.226687
C	7.991792	5.822825	-2.095926
O	7.398637	-0.528631	-2.143037
C	8.103569	-1.698241	-1.611987
C	7.103135	-2.444742	-0.723860
C	8.530433	-2.582716	-2.778015
C	10.558832	-0.843093	-1.637521
H	8.358660	0.263842	-4.438689
H	9.294608	1.348231	-6.513747
H	10.404085	3.604378	-6.277983
H	10.513244	4.656603	-3.995175
H	10.113424	2.836571	-1.019599
H	7.747829	5.148460	-2.931479
H	7.549481	6.802593	-2.310997
H	7.507788	5.415049	-1.194632
H	9.313643	7.990019	-2.375759
H	12.565279	9.135850	-3.237385
H	11.678399	9.751138	-1.836620
H	10.796573	9.387710	-3.335716
H	16.472591	8.920879	-0.861385
H	17.534761	7.912886	-2.864184
H	16.200301	6.481606	-4.386411
H	12.821923	8.500086	-0.038422
H	15.117368	10.543739	0.082603
H	13.512885	10.697507	0.828351
H	13.677198	10.696606	-0.947062
H	14.292465	7.037471	1.345029
H	13.981328	8.582980	2.166445
H	15.545476	8.295366	1.365645
H	12.802297	5.274625	-3.549525
H	15.039074	5.110957	-5.658733
H	13.700525	3.979755	-5.392580
H	14.994351	4.121761	-4.180260
H	12.077700	7.304208	-4.750055
H	12.189097	5.941895	-5.885342
H	13.467913	7.182081	-5.857245
H	11.892205	2.179453	-2.617105
H	13.222581	0.385770	-3.727776
H	15.729177	0.377755	-3.408387
H	16.759727	2.164897	-1.982421
H	16.466669	3.918903	-0.408870
H	15.536954	5.105426	-1.323403
H	16.927778	3.382827	1.600659
H	16.786214	4.482328	2.985766
H	17.128517	5.130241	1.365163
H	14.828716	4.670848	3.779739
H	12.867770	5.468544	5.035878
H	12.574944	3.734126	4.867408
H	11.276141	4.887426	4.470019
H	8.054022	2.585115	2.141498
H	6.744027	4.649495	1.772015
H	7.885185	6.846503	1.667977
H	11.554700	2.568649	3.201454
H	12.047972	0.860719	1.462781
H	12.222563	2.498956	0.839819
H	10.756544	1.528045	0.440283
H	9.203229	0.777269	2.386256
H	9.388627	1.531393	3.994500
H	10.590291	0.355963	3.405387
H	11.513937	7.238913	1.305031
H	10.110561	7.956111	3.928561
H	11.505428	8.821118	3.230785
H	11.680947	7.134201	3.757934
H	9.446662	8.188090	0.182528
H	10.414611	9.388162	1.068332
H	8.902581	8.795706	1.776424
H	10.485092	-1.283453	0.986785
H	8.803807	-1.821434	1.185466
H	9.960568	-2.826379	0.269400
H	11.276617	-0.249572	-1.055626
H	6.780155	-1.819467	0.120529
H	11.034008	-1.800726	-1.894130
H	10.335387	-0.296026	-2.561606
H	7.529348	-3.377920	-0.329259
H	6.215807	-2.694093	-1.322212
H	9.144774	-2.031671	-3.500726
H	9.105762	-3.449002	-2.418561
H	7.638781	-2.958416	-3.299603
H	8.541752	3.546685	-1.215773
H	7.086094	1.543046	-1.253869

135
int_1
C	14.354161	6.654724	-3.262738
C	13.754973	7.248694	-2.113246
C	14.519715	8.092389	-1.266180
C	15.867538	8.320523	-1.578981
C	16.458567	7.750448	-2.705532
C	15.699049	6.928410	-3.541384
N	12.432181	6.859024	-1.771985
C	11.373498	7.589806	-2.127794
C	11.563680	8.999477	-2.659206
C	13.909641	8.747706	-0.034757
C	14.506795	8.184631	1.265284
C	13.533158	5.743145	-4.167366
C	12.720729	6.552928	-5.195684
C	10.035284	7.146734	-2.021875
C	9.512408	5.852615	-1.786004
C	8.008955	5.714824	-1.962670
N	10.257859	4.792424	-1.461335
C	9.625667	3.486955	-1.547531
C	9.583070	2.938956	-2.962171
N	9.000945	1.728440	-3.177340
C	8.968465	1.205469	-4.422782
C	9.527548	1.853653	-5.516054
C	10.133525	3.095464	-5.314944
C	10.154284	3.637281	-4.032869
B	8.235773	0.875945	-1.920112
O	7.746196	-0.357771	-2.516589
C	8.215506	-1.456013	-1.705744
C	8.426820	-2.675731	-2.598810
O	9.205188	0.519557	-0.893973
C	9.531334	-0.878244	-1.064424
C	10.752204	-1.003672	-1.990895
C	9.875400	-1.473940	0.299330
C	7.139066	-1.759894	-0.652963
C	14.042192	10.279857	-0.076683
C	14.359377	4.667210	-4.882283
Ca	12.397339	4.926333	-0.353305
N	14.631077	4.560264	0.488139
C	15.146513	4.589829	1.714838
C	16.645804	4.451271	1.947457
C	15.506325	4.286630	-0.646886
C	14.950503	3.163365	-1.497943
N	13.605129	3.100853	-1.633405
C	13.079552	2.118125	-2.388496
C	13.848669	1.158966	-3.043049
C	15.237031	1.224620	-2.910416
C	15.791575	2.238628	-2.129771
C	14.371653	4.750824	2.889680
C	12.970933	4.840973	3.047366
C	12.470418	4.796756	4.484176
N	12.121220	4.955993	2.031172
C	10.714449	4.902928	2.170819
C	9.961519	6.098692	1.997101
C	8.567926	6.006831	1.903866
C	7.919860	4.773615	1.974659
C	8.661869	3.609166	2.178877
C	10.057401	3.644208	2.295777
C	10.673237	7.446149	1.936878
C	9.876488	8.550192	1.233842
C	10.859815	2.370949	2.567409
C	10.018197	1.246788	3.185618
C	11.093585	7.922423	3.340304
C	11.596902	1.839387	1.324561
H	8.470419	0.237055	-4.485445
H	9.481016	1.390411	-6.501554
H	10.582238	3.639379	-6.148583
H	10.616865	4.601178	-3.826505
H	10.180612	2.755941	-0.937429
H	7.754265	5.032972	-2.789301
H	7.546672	6.686430	-2.172497
H	7.552615	5.304259	-1.048460
H	9.289464	7.901802	-2.271340
H	12.513805	9.102712	-3.199828
H	11.592534	9.709361	-1.816188
H	10.738620	9.296839	-3.318116
H	16.464633	8.963529	-0.927334
H	17.509293	7.942897	-2.932804
H	16.168186	6.480803	-4.419487
H	12.836236	8.505866	-0.037321
H	15.095670	10.592063	-0.006898
H	13.505295	10.732655	0.771101
H	13.630795	10.697503	-1.007305
H	14.361729	7.098443	1.344085
H	14.034160	8.653617	2.141716
H	15.589170	8.382078	1.318516
H	12.808977	5.232835	-3.510603
H	15.001946	5.096543	-5.666985
H	13.688060	3.944809	-5.370750
H	15.001785	4.112673	-4.183977
H	12.019776	7.242255	-4.707995
H	12.135749	5.880094	-5.843509
H	13.390953	7.142682	-5.840507
H	11.991283	2.101745	-2.464511
H	13.365728	0.379375	-3.632811
H	15.878804	0.490702	-3.401556
H	16.872135	2.315838	-1.997444
H	16.543519	4.029465	-0.383218
H	15.574143	5.187646	-1.291266
H	17.020274	3.468884	1.617922
H	16.883219	4.557704	3.011918
H	17.208440	5.219397	1.393661
H	14.935948	4.745687	3.823198
H	12.982791	5.556696	5.092569
H	12.693195	3.820261	4.941377
H	11.388014	4.966711	4.544931
H	8.140541	2.653552	2.244758
H	6.832977	4.718567	1.880904
H	7.977482	6.912843	1.758727
H	11.634245	2.634947	3.303268
H	12.167363	0.933025	1.583152
H	12.333802	2.564193	0.950023
H	10.885933	1.567702	0.531704
H	9.289601	0.845139	2.465388
H	9.471992	1.589693	4.076757
H	10.672596	0.414232	3.483474
H	11.608283	7.291152	1.368918
H	10.209378	8.040038	3.986053
H	11.603493	8.896400	3.276597
H	11.778783	7.215145	3.821851
H	9.535536	8.229373	0.240497
H	10.512573	9.439537	1.105353
H	9.002036	8.861009	1.827379
H	10.816998	-1.044657	0.668728
H	9.092460	-1.253602	1.034931
H	9.999906	-2.565229	0.227473
H	11.569281	-0.401148	-1.569592
H	7.000488	-0.900122	0.017420
H	11.099214	-2.044433	-2.071906
H	10.534461	-0.631995	-3.002216
H	7.388614	-2.644798	-0.049222
H	6.187805	-1.948863	-1.170135
H	9.092001	-2.445198	-3.440852
H	8.859998	-3.510961	-2.027698
H	7.460929	-3.008033	-3.006597
H	8.604950	3.442684	-1.126643
H	7.388602	1.680842	-1.546470

149
ts_2
 C    12.319159     5.148716     4.855322
 C    13.330303     4.291790     4.349546
 C    13.489055     2.980230     4.883455
 C    12.655002     2.570152     5.931307
 C    11.659444     3.409492     6.433970
 C    11.495508     4.681313     5.889236
 N    14.133453     4.661010     3.234317
 C    15.233244     5.398538     3.408059
 C    15.522206     6.037448     4.756231
 C    14.562965     2.051652     4.329859
 C    15.929969     2.322646     4.984550
 C    12.102876     6.554215     4.310582
 C    10.746374     6.680307     3.599197
 C    16.196033     5.656029     2.405222
 C    16.398152     5.074622     1.133117
 C    17.713932     5.442951     0.460976
 N    15.541665     4.233596     0.542179
 C    16.035451     3.500701    -0.613694
 C    16.593507     2.138217    -0.233990
 N    16.852876     1.221273    -1.233279
 C    17.083949    -0.084730    -0.910113
 C    17.066087    -0.529108     0.410973
 C    16.937577     0.405557     1.423720
 C    16.681315     1.743513     1.092726
 B    17.136270     1.632587    -2.719410
 O    17.711786     2.890524    -2.964422
 C    17.269071     3.329656    -4.285690
 C    18.499153     3.754953    -5.082806
 O    16.149498     1.300704    -3.675064
 C    16.518160     2.054313    -4.874198
 C    17.421306     1.159110    -5.728864
 C    15.242624     2.375111    -5.644992
 C    14.208736     0.562914     4.436084
 C    12.227875     7.621118     5.412749
 C    16.351283     4.530832    -4.072874
 Ca   13.183677     4.026449     1.115173
 N    11.846403     5.490133    -0.236208
 C    10.524011     5.708056    -0.239462
 C     9.594765     5.033433     0.578023
 C     9.762956     3.910136     1.428006
 N    10.943996     3.363369     1.685169
 C    11.010647     2.122757     2.447928
 C    11.773840     1.067814     1.674040
 N    12.821816     1.489329     0.926838
C    13.500034     0.575403     0.207136
 C    13.195160    -0.783339     0.204220
 C    12.129649    -1.221779     0.992152
 C    11.410754    -0.283221     1.731413
 C    12.639385     6.101753    -1.244248
 C    12.632750     5.571364    -2.565823
 C    13.429080     6.187204    -3.538258
 C    14.247120     7.272629    -3.224298
 C    14.285972     7.753149    -1.916433
 C    13.494454     7.186121    -0.908099
 C    11.798993     4.337814    -2.907391
 C    11.353085     4.281263    -4.374931
 C    13.520525     7.749574     0.509526
 C    14.821277     8.482625     0.858485
 C     9.926410     6.729305    -1.196267
 C    12.316646     8.670774     0.782780
 C    12.538464     3.042320    -2.526192
 C     8.481546     3.363983     2.042421
 H    17.227503    -1.586769     0.611994
 H    16.995192     0.102433     2.470428
 H    16.471544     2.488542     1.858007
 H    15.197722     3.307555    -1.308486
 H    18.367954     4.565856     0.334939
 H    18.259152     6.185692     1.054049
 H    17.542189     5.865274    -0.542336
 H    16.981604     6.345153     2.714671
 H    15.118026     5.440226     5.583761
 H    15.044546     7.028524     4.807835
 H    16.599575     6.178945     4.907716
 H    10.711663     5.334367     6.281365
 H    11.012686     3.070389     7.246098
 H    12.774547     1.571240     6.355487
 H    12.888663     6.744409     3.563289
 H    11.403550     7.538654     6.138053
 H    12.182831     8.629737     4.974074
 H    13.171281     7.529019     5.969101
 H    10.665897     5.994597     2.746111
 H    10.603535     7.704190     3.222619
 H     9.918612     6.456617     4.290112
 H    14.665658     2.297279     3.259956
 H    14.230873     0.208288     5.478013
 H    14.937953    -0.038347     3.873166
 H    13.211916     0.348395     4.025224
 H    16.261883     3.355153     4.815181
 H    16.699937     1.650072     4.574132
H    15.877313     2.152662     6.071038
 H    14.320609     0.956409    -0.401979
 H    13.779776    -1.472540    -0.405445
 H    11.853153    -2.277497     1.018798
 H    10.560788    -0.585762     2.345595
 H    10.035807     1.699087     2.733116
 H    11.548867     2.303372     3.400518
 H     8.263017     2.344432     1.686450
 H     7.625933     3.996447     1.779815
 H     8.553049     3.322014     3.140380
 H     8.569856     5.394108     0.491941
 H     8.957315     7.087413    -0.827096
 H     9.758150     6.280401    -2.188554
 H    10.594362     7.587048    -1.348430
 H    13.419086     5.809081    -4.561830
 H    14.864798     7.734669    -3.997424
 H    14.941996     8.591264    -1.677117
 H    10.889488     4.364395    -2.290357
 H    11.940027     2.157109    -2.790467
 H    12.715008     2.988497    -1.442652
 H    13.508058     2.960127    -3.038775
 H    12.198993     4.113360    -5.059430
 H    10.851570     5.211602    -4.679869
 H    10.649114     3.448672    -4.520304
 H    13.428112     6.896637     1.204552
 H    12.307755     9.512603     0.072945
 H    12.377766     9.084976     1.801436
 H    11.365383     8.132295     0.697172
 H    15.705215     7.875890     0.622552
 H    14.845799     8.699511     1.936515
 H    14.898907     9.444088     0.327023
 H    14.772164     1.441006    -5.983008
 H    14.519083     2.919834    -5.027976
 H    15.472255     2.983502    -6.531973
 H    16.885329     0.225572    -5.950359
 H    15.454231     4.272037    -3.498993
 H    17.682376     1.644851    -6.679453
 H    18.352714     0.906961    -5.207043
 H    16.032371     4.968493    -5.029304
 H    16.892590     5.304375    -3.510482
 H    19.250574     2.957825    -5.129194
 H    18.218729     4.044580    -6.106540
 H    18.962609     4.623737    -4.595070
 H    16.776619     4.038860    -1.221114
 O    19.429273    -0.225660    -1.329042
C    19.396227     0.039094    -2.594393
 C    20.424870     0.979631    -3.183814
 H    18.287832     0.724124    -2.882568
 H    19.180908    -0.803828    -3.305307
 C    20.874446     2.088144    -2.454187
 C    21.824706     2.951358    -2.999333
 C    22.341822     2.714158    -4.279854
 C    21.906426     1.603895    -5.008907
 C    20.950301     0.742082    -4.460577
 H    20.466283     2.255814    -1.455562
 H    22.166127     3.817287    -2.427421
 H    23.088231     3.389222    -4.703971
 H    22.314907     1.404434    -6.002184
 H    20.615907    -0.134416    -5.023715
 H    17.149660    -0.770875    -1.748905

149
int_2
C	11.284185	6.331484	3.327450
C	12.196260	5.265185	3.114949
C	11.952694	3.985918	3.695602
C	10.803012	3.807045	4.474386
C	9.894147	4.848692	4.675442
C	10.140157	6.095795	4.103744
N	13.283513	5.390787	2.212309
C	14.467107	5.882500	2.581277
C	14.621342	6.583326	3.920414
C	12.943221	2.848555	3.479551
C	14.117817	2.933050	4.472754
C	11.520456	7.714645	2.735440
C	10.472274	8.067882	1.667944
C	15.627611	5.820935	1.778727
C	15.919015	5.046569	0.628832
C	17.365765	5.106807	0.163303
N	15.030171	4.278357	-0.010808
C	15.569937	3.316034	-0.964639
C	16.223362	2.105718	-0.305510
N	16.997791	1.247912	-1.098515
C	17.500830	-0.026699	-0.535174
C	17.632016	0.001496	0.948248
C	16.902544	0.873659	1.682671
C	16.128276	1.899001	1.042599
B	17.233543	1.374281	-2.530908
O	18.192461	0.592215	-3.155351
C	18.329179	1.111560	-4.520221
C	18.641582	-0.052195	-5.449852
O	16.556428	2.214914	-3.397925
C	16.929007	1.786120	-4.756324
C	15.855725	0.795017	-5.212888
C	16.954669	3.006678	-5.664063
C	12.311132	1.452306	3.534212
C	11.574294	8.800579	3.823895
C	19.482243	2.117708	-4.502370
Ca	12.687396	4.838225	-0.025482
N	12.243791	6.487990	-1.719131
C	11.107096	6.978740	-2.216386
C	9.823378	6.642139	-1.738486
C	9.420054	5.635377	-0.824432
N	10.268327	4.823943	-0.201024
C	9.737696	3.763035	0.649905
C	10.440107	2.449448	0.380260
N	11.764974	2.502468	0.110883
C	12.429394	1.349321	-0.096029
C	11.814843	0.099405	-0.077302
C	10.445647	0.042390	0.190630
C	9.754491	1.229465	0.432039
C	13.497725	6.763618	-2.318319
C	13.909924	6.033331	-3.466203
C	15.228308	6.178593	-3.917355
C	16.122214	7.035773	-3.277722
C	15.700176	7.773997	-2.170640
C	14.398284	7.656585	-1.669708
C	12.947711	5.093183	-4.187153
C	13.035767	5.223117	-5.715918
C	13.941037	8.467165	-0.460885
C	15.087412	9.002227	0.405273
C	11.135964	7.947216	-3.389670
C	13.017938	9.632948	-0.863163
C	13.137799	3.628875	-3.756761
C	7.917499	5.541060	-0.595296
H	18.453751	-0.259609	-1.024282
H	18.281669	-0.748874	1.399660
H	16.940123	0.845235	2.775218
H	15.547299	2.606834	1.629028
H	14.754326	2.958792	-1.614421
H	17.859775	4.127639	0.256790
H	17.938016	5.834771	0.750353
H	17.414332	5.405254	-0.896010
H	16.479140	6.369996	2.182109
H	13.923464	6.182158	4.667473
H	14.393625	7.655570	3.807250
H	15.646490	6.498550	4.303169
H	9.428855	6.909845	4.265894
H	8.997540	4.686135	5.277630
H	10.605431	2.832225	4.924278
H	12.501213	7.692271	2.236892
H	10.594546	8.926894	4.310370
H	11.852473	9.769952	3.382194
H	12.307040	8.555272	4.605939
H	10.478800	7.350188	0.836723
H	10.670345	9.066936	1.250521
H	9.458389	8.075557	2.097661
H	13.365442	2.990341	2.470894
H	12.007695	1.178917	4.556869
H	13.041462	0.700887	3.198733
H	11.425829	1.378564	2.887046
H	14.666213	3.878461	4.373828
H	14.828810	2.110731	4.295908
H	13.754145	2.853325	5.509410
H	13.504906	1.444611	-0.265412
H	12.393606	-0.803926	-0.270343
H	9.922933	-0.915941	0.209896
H	8.685077	1.221125	0.649022
H	8.654484	3.592714	0.553352
H	9.912935	4.015190	1.716762
H	7.512816	4.573366	-0.932306
H	7.391385	6.330285	-1.144313
H	7.671987	5.645523	0.473022
H	9.007955	7.209380	-2.188554
H	10.334813	8.693273	-3.298209
H	10.970667	7.405778	-4.334814
H	12.100579	8.463546	-3.473105
H	15.565023	5.609683	-4.786094
H	17.147125	7.132731	-3.642596
H	16.406195	8.444734	-1.678835
H	11.927005	5.373898	-3.895434
H	12.491741	2.962843	-4.349639
H	12.861673	3.480907	-2.701222
H	14.181830	3.305773	-3.877477
H	13.995890	4.853864	-6.108212
H	12.926546	6.270754	-6.032969
H	12.238720	4.633287	-6.193159
H	13.336128	7.789319	0.167150
H	13.530988	10.304725	-1.569240
H	12.742336	10.220796	0.026226
H	12.091597	9.279862	-1.329717
H	15.781944	8.202558	0.693090
H	14.677481	9.440595	1.328009
H	15.648418	9.797205	-0.111042
H	15.934037	3.391336	-5.796516
H	17.572782	3.808405	-5.242664
H	17.346948	2.738096	-6.655819
H	14.871833	1.279609	-5.152354
H	19.260047	2.966956	-3.840183
H	16.021567	0.474365	-6.250657
H	15.841343	-0.095625	-4.569190
H	19.693600	2.503187	-5.509518
H	20.384946	1.617200	-4.126619
H	17.904351	-0.857881	-5.347854
H	18.656548	0.283758	-6.497030
H	19.632065	-0.462166	-5.208172
H	16.287266	3.772496	-1.667693
O	16.674736	-1.149106	-0.982824
C	15.309844	-1.098075	-0.549600
C	14.570075	-2.287984	-1.098582
H	15.244612	-1.074691	0.552372
H	14.845819	-0.168933	-0.932237
C	13.875243	-3.156374	-0.246026
C	13.139939	-4.228615	-0.763575
C	13.104367	-4.450177	-2.142784
C	13.808391	-3.596457	-3.001286
C	14.532368	-2.522462	-2.481811
H	13.911175	-2.990035	0.833968
H	12.602568	-4.896213	-0.086735
H	12.534157	-5.287652	-2.549788
H	13.787271	-3.768054	-4.079587
H	15.087640	-1.858462	-3.147938

149
ts_3
C	10.760135	5.905617	3.423872
C	11.694238	4.842111	3.328504
C	11.423035	3.590302	3.953969
C	10.224743	3.434884	4.661467
C	9.295604	4.474142	4.748758
C	9.568134	5.693497	4.131483
N	12.847096	4.943818	2.506139
C	13.977686	5.498446	2.945241
C	14.005104	6.235100	4.274597
C	12.436779	2.456590	3.859942
C	13.558685	2.614191	4.903369
C	11.020693	7.261972	2.781772
C	10.033819	7.551226	1.640302
C	15.199817	5.470696	2.237365
C	15.599444	4.727112	1.102861
C	17.075324	4.831821	0.751161
N	14.783197	3.956221	0.374193
C	15.422714	3.032684	-0.555535
C	16.026018	1.824801	0.147193
N	16.956643	1.077377	-0.520034
C	17.470382	-0.116209	0.015783
C	17.113498	-0.466522	1.348223
C	16.205122	0.316158	2.028967
C	15.670306	1.484242	1.443104
B	17.109595	0.887977	-2.024074
O	18.399607	0.796703	-2.542422
C	18.318822	1.295013	-3.916701
C	19.289754	0.503575	-4.782077
O	16.156619	1.281493	-2.949520
C	16.801328	1.077134	-4.265249
C	16.496133	-0.347078	-4.727301
C	16.230530	2.087680	-5.246286
C	11.819406	1.056604	3.962757
C	10.992667	8.396903	3.820496
C	18.711915	2.775794	-3.878893
Ca	12.386357	4.245985	0.267990
N	11.948940	5.747089	-1.545739
C	10.802431	6.209950	-2.053248
C	9.524137	5.877535	-1.559042
C	9.131967	4.868939	-0.641400
N	9.989695	4.073608	-0.010855
C	9.466437	2.988297	0.811461
C	10.274877	1.721432	0.628565
N	11.607070	1.855168	0.433246
C	12.356250	0.741634	0.313804
C	11.828982	-0.545831	0.362800
C	10.452788	-0.686947	0.551751
C	9.670757	0.459236	0.692304
C	13.173891	5.982146	-2.219612
C	13.503569	5.207885	-3.365789
C	14.763982	5.381131	-3.950997
C	15.694587	6.273257	-3.421491
C	15.367151	7.020011	-2.288650
C	14.116131	6.897802	-1.670611
C	12.525958	4.178871	-3.928768
C	12.539819	4.113655	-5.463423
C	13.766014	7.727949	-0.438224
C	14.984197	8.329214	0.273360
C	10.822133	7.140988	-3.255681
C	12.759374	8.849915	-0.755492
C	12.766935	2.781326	-3.326928
C	7.630871	4.746542	-0.420782
H	18.447346	-0.407762	-0.369761
H	17.578280	-1.340569	1.802782
H	15.925422	0.057095	3.053217
H	14.992302	2.139520	1.985335
H	14.674340	2.660483	-1.275261
H	17.587762	3.862711	0.850565
H	17.585107	5.551356	1.402155
H	17.202053	5.161969	-0.293002
H	15.997304	6.051865	2.701775
H	13.261674	5.833448	4.975578
H	13.760739	7.297696	4.116043
H	14.999203	6.188262	4.737010
H	8.840098	6.505689	4.204619
H	8.362182	4.331539	5.297585
H	10.006149	2.481653	5.146216
H	12.029909	7.231100	2.343937
H	9.981359	8.532840	4.234013
H	11.291091	9.348617	3.354610
H	11.672423	8.196493	4.661021
H	10.101750	6.803844	0.839085
H	10.238057	8.537153	1.195421
H	8.995643	7.555267	2.007820
H	12.908147	2.545958	2.867561
H	11.458932	0.841641	4.980747
H	12.576382	0.296767	3.718023
H	10.975720	0.928627	3.270247
H	14.106463	3.555743	4.772570
H	14.283376	1.788949	4.814930
H	13.144093	2.595000	5.923341
H	13.429665	0.899669	0.189100
H	12.481904	-1.410750	0.245276
H	9.994737	-1.677270	0.585811
H	8.592309	0.385222	0.842919
H	8.409993	2.740867	0.623666
H	9.528393	3.262279	1.886110
H	7.240836	3.785909	-0.793660
H	7.094764	5.546706	-0.943775
H	7.382171	4.808514	0.649963
H	8.702280	6.435943	-2.007850
H	9.935434	7.788419	-3.261863
H	10.811233	6.559348	-4.191420
H	11.725430	7.764443	-3.277256
H	15.021259	4.810169	-4.843919
H	16.674048	6.388698	-3.891227
H	16.104480	7.712276	-1.879613
H	11.513188	4.476458	-3.624778
H	12.097007	2.039968	-3.790569
H	12.549657	2.766425	-2.247805
H	13.804537	2.447448	-3.469814
H	13.483659	3.703524	-5.853064
H	12.398159	5.110274	-5.907271
H	11.729183	3.460504	-5.819267
H	13.270012	7.049880	0.280575
H	13.163222	9.523050	-1.528138
H	12.564341	9.448578	0.148135
H	11.800409	8.452616	-1.105772
H	15.746807	7.570957	0.490617
H	14.669468	8.766771	1.232372
H	15.442228	9.134929	-0.322227
H	15.172404	1.862436	-5.439142
H	16.302184	3.108295	-4.855655
H	16.768984	2.034275	-6.203860
H	15.408422	-0.488534	-4.765100
H	17.997626	3.362294	-3.282734
H	16.905400	-0.525682	-5.731787
H	16.904281	-1.089950	-4.030322
H	18.758818	3.205931	-4.889475
H	19.704218	2.867363	-3.416306
H	19.115417	-0.575298	-4.691583
H	19.189044	0.791759	-5.839000
H	20.321319	0.715334	-4.467293
H	16.193572	3.503478	-1.191137
O	16.706809	-1.103429	-1.404955
C	15.332440	-1.312412	-1.143617
C	14.637989	-2.020737	-2.284439
H	15.218618	-1.911032	-0.216347
H	14.809580	-0.349051	-0.971424
C	15.089507	-3.273987	-2.725584
C	14.455562	-3.925200	-3.785757
C	13.353771	-3.334139	-4.418218
C	12.895983	-2.086429	-3.984990
C	13.540070	-1.433795	-2.928082
H	15.957757	-3.726261	-2.241039
H	14.818624	-4.899387	-4.121008
H	12.858010	-3.844237	-5.246700
H	12.043661	-1.613383	-4.477824
H	13.199705	-0.445648	-2.609358

36
pdt
C	-1.034520	2.290782	0.062529
C	-0.666174	0.768881	-0.122667
C	-0.654525	3.148736	-1.146177
O	-0.151139	2.689551	1.166805
C	-2.475182	2.555713	0.476806
O	0.747398	0.737432	0.272160
C	-0.785316	0.255906	-1.550625
C	-1.419808	-0.147547	0.844910
H	-0.118014	0.799486	-2.230274
H	-1.819135	0.359511	-1.912221
H	-0.517615	-0.809346	-1.584540
H	-1.353463	0.222325	1.878257
H	-0.967345	-1.147773	0.810329
H	-2.480271	-0.236238	0.570259
H	-3.171114	2.189628	-0.292399
H	-2.633096	3.637209	0.591999
H	-2.716554	2.069103	1.429791
H	0.380957	2.956906	-1.461504
H	-0.739470	4.209056	-0.871152
H	-1.321770	2.957564	-1.998195
B	0.923180	1.807708	1.134347
O	2.070536	1.945965	1.864828
C	2.215297	3.081687	2.755564
H	3.083856	1.877031	7.202378
C	2.332471	2.101701	6.442582
C	0.972839	2.045533	6.762367
H	0.658225	1.776851	7.772865
C	0.015956	2.336703	5.783031
H	-1.047073	2.298281	6.030261
C	0.417182	2.685480	4.491463
H	-0.327595	2.915617	3.725803
C	1.781386	2.739857	4.159989
C	2.731776	2.445522	5.147229
H	3.795120	2.484915	4.896942
H	1.634628	3.932706	2.366341
H	3.281783	3.345638	2.740510

22
hbpin
C	-0.652423	2.565888	0.207085
C	-0.249108	1.043128	0.194552
C	-1.060792	3.094873	-1.169622
O	0.622544	3.229173	0.547773
C	-1.689321	2.945082	1.254854
O	1.185931	1.097930	-0.150086
C	-0.964845	0.199087	-0.850496
C	-0.337265	0.381970	1.571915
H	-0.779216	0.571478	-1.864806
H	-2.049729	0.198153	-0.668162
H	-0.608228	-0.838635	-0.793835
H	0.175640	0.981122	2.337378
H	0.148887	-0.601703	1.523496
H	-1.382225	0.237443	1.879963
H	-2.632768	2.408947	1.075025
H	-1.892858	4.023260	1.197847
H	-1.343110	2.714692	2.269351
H	-0.323140	2.822500	-1.937332
H	-1.121078	4.190943	-1.126384
H	-2.042841	2.704962	-1.470961
B	1.625751	2.353965	0.199701
H	2.782623	2.659692	0.204105

14	
Benzaldehyde 
C	4.242227	0.345052	0.881418
C	5.645595	0.319469	0.935004
C	6.365852	1.510580	1.036809
C	5.683158	2.730598	1.088232
C	4.281536	2.761859	1.037271
C	3.561244	1.574886	0.933091
H	6.166619	-0.641080	0.894676
H	7.456339	1.490843	1.076322
H	6.244290	3.663739	1.168851
H	3.756684	3.718086	1.079353
H	2.470295	1.574513	0.890650
C	3.503393	-0.930438	0.768484
H	4.154063	-1.841696	0.751189
O	2.286147	-1.036012	0.696428
 

