25
0.000000 Kcal/mol 0.000000 eV -2724.943490 H	./AU2-0005.log  84.7757
3	1.159410	3.545361	-1.742547
3	-3.836316	-2.675446	-0.907168
3	1.720742	3.194909	0.881616
14	-2.780026	-0.540283	-0.564359
3	1.300123	-0.622637	2.999384
14	-1.574890	-2.595695	0.032753
14	2.918286	1.842605	-0.937416
3	-4.711564	0.709802	0.192310
3	4.151703	-0.160759	0.106228
3	-0.720208	-4.502185	-1.252431
3	2.072611	-0.590032	-1.524040
3	-2.327904	-0.989357	1.961172
14	1.935346	0.701477	0.998096
3	-0.719026	-1.024991	-1.980002
14	2.285012	-1.734630	0.948373
3	-1.879186	1.556856	-1.667170
14	-0.769779	3.071960	-0.003295
14	0.757399	-2.680603	-0.734789
14	0.570660	1.292493	-0.885819
14	-2.456296	1.385568	0.885305
3	2.974100	-3.597214	-0.474870
3	-0.217820	-0.576703	0.571507
3	0.272523	-3.075244	1.720606
3	-0.261138	1.675331	2.047107
3	-3.111374	3.665479	0.287001
25
5.812948 Kcal/mol 0.252074 eV -2724.934227 H	./AU2-0000.log  69.1094
3	4.603131	-1.703365	1.069336
14	-1.004439	-2.715794	-1.307493
14	-2.756986	1.252619	-1.311259
3	-1.912890	3.683899	-1.346836
3	-1.160155	-0.427982	-0.315514
3	-3.353360	-1.367131	-0.664999
3	2.831713	0.271905	-2.051907
14	0.468499	3.407731	-0.254115
14	0.718092	-1.139114	-1.745074
3	-1.641278	-3.863208	0.815085
3	1.191907	0.865891	0.057985
3	2.032670	-0.004129	2.234135
3	-3.183771	0.700566	1.241297
3	1.409392	-3.483153	-1.014297
14	-2.159466	-1.581645	1.687305
14	-1.160380	1.886765	0.246329
3	0.269793	-1.950186	0.943361
14	-0.670632	0.262322	2.044041
3	-1.687438	-0.706864	-2.803792
14	2.456527	-1.341647	-0.118321
3	-0.152065	1.554883	-2.079167
3	2.906176	2.856221	-0.005238
3	-1.017186	-1.463749	3.835243
3	0.198208	2.723390	2.186303
14	3.822745	0.464408	0.308374
25
10.946116 Kcal/mol 0.474669 eV -2724.926047 H	./AU2-0092.log  4.4691
3	1.050865	-3.589463	-0.463871
3	-6.089365	-0.670639	1.268182
3	-2.373710	-0.164920	-1.426588
3	-2.674840	-0.339625	2.915522
14	0.125466	0.138276	-1.906547
14	0.031972	-0.023583	2.248052
3	1.726121	-1.784455	-2.336799
14	2.452976	2.683704	0.302882
3	2.871193	0.362845	1.469565
3	1.713635	-1.935694	2.347452
14	0.688301	-1.123237	0.169589
14	2.897076	-1.901812	0.039704
14	-0.736477	-2.124781	-1.498857
3	0.275666	3.899951	-0.156599
3	1.334574	2.263763	2.523298
3	2.744927	0.474521	-1.043643
3	4.408022	-3.339946	1.064780
14	-1.180193	2.096259	-1.324104
3	-1.624689	-1.645337	0.976559
14	0.509887	1.409962	0.277640
14	-3.831455	-0.413718	0.684056
3	-1.895569	1.201479	1.028524
3	-3.840733	1.754093	-0.595081
3	1.300553	2.471953	-2.102315
3	-3.395243	-2.416855	-0.766920
25
11.954046 Kcal/mol 0.518377 eV -2724.924440 H	./AU2-0008.log  60.3763
3	0.480828	2.911661	0.813329
14	-1.115133	1.697514	-0.809034
3	2.570828	-3.365308	0.331121
3	1.118168	2.206844	-1.938268
14	-3.262395	0.756337	0.125802
3	4.289467	3.320377	0.671630
14	3.137364	-0.937036	0.141302
3	2.838972	0.670951	2.082288
3	-2.947104	3.150967	0.187029
3	0.936576	0.520339	0.250081
3	-2.948313	-0.649764	2.190540
3	5.212205	0.262114	-0.286679
14	1.442984	-1.535312	1.725480
14	0.955126	-1.788698	-0.725218
3	-0.025464	0.074018	2.910546
3	-1.108442	-0.576415	0.271512
14	-3.277040	-1.720799	-0.077770
3	-1.340492	-2.376396	-1.775901
3	-2.596821	-0.088692	-2.124428
3	-5.346944	-0.537293	-0.215959
14	-1.542655	1.542766	1.649032
14	3.135652	1.544818	-0.340875
3	-0.757311	-2.861411	1.003120
3	2.427007	-0.167950	-2.202276
14	-0.074581	-0.094028	-2.153223
25
15.047233 Kcal/mol 0.652511 eV -2724.919511 H	./AU2-0009.log  68.6383
3	2.852792	-1.864113	-1.005499
3	-2.331200	-0.660909	2.727039
3	-0.781843	0.415068	-2.414333
3	0.351806	3.610577	1.084778
3	5.103265	-0.082215	0.815282
14	-3.616488	-1.279211	0.564142
14	0.339654	-1.667523	-1.395282
3	-3.237523	1.329126	1.324560
14	1.711875	0.075068	-2.308542
3	-5.372692	-0.349579	-0.774213
14	3.209856	0.681485	-0.549756
14	-0.622765	1.407283	2.067910
14	0.987067	-2.212975	0.758040
3	-1.449627	-3.002429	0.855394
3	-2.794976	2.741907	-1.818480
3	2.102597	1.639603	1.917405
3	3.554992	3.210149	-0.125247
14	-1.232738	1.912984	-0.115505
3	-2.321520	-1.902669	-1.656481
3	-1.238141	-0.553160	0.449887
14	2.845560	-0.823175	1.348848
3	0.708541	-0.669120	2.791675
14	-3.002839	0.493045	-0.995448
3	1.072002	2.432660	-1.396931
3	0.891999	0.299191	0.144603
25
15.163655 Kcal/mol 0.657559 eV -2724.919326 H	./AU2-0001.log  40.9548
3	-4.261126	-2.360245	0.328263
3	4.269751	0.567090	-0.852167
3	-4.680254	1.290851	0.583162
3	2.759385	-1.711661	2.066121
14	-3.050516	-0.410746	1.198927
3	2.360505	2.037110	2.376662
3	-2.999578	-0.226015	-1.336669
14	2.994346	-1.610765	-0.549515
14	-1.861061	-2.239198	-0.173539
14	2.715883	2.373097	-0.170262
3	-2.669461	2.948370	-1.908822
14	2.129880	0.286014	0.600668
14	-2.277208	1.797235	0.193983
14	0.820388	-0.093559	2.457796
3	-1.191343	-1.740993	2.342127
3	0.971495	2.927295	-1.866666
14	-0.791333	-1.173536	-2.008178
3	1.573236	0.274712	-1.848917
14	-0.941825	1.144637	-1.825480
3	0.701898	-2.159251	0.438831
3	-0.655323	-0.095581	0.336155
3	0.245558	2.208545	0.689590
3	1.348518	-2.524993	-2.261026
3	4.935747	-2.889112	-0.378386
3	-1.488919	1.112380	2.577875
25
15.226261 Kcal/mol 0.660274 eV -2724.919226 H	./AU2-0003.log  49.7996
3	-3.869198	-0.423940	1.148955
3	4.451297	1.169758	-1.446070
3	-2.907213	-0.765966	-3.575587
3	1.930490	3.665437	-1.259998
14	-3.393429	0.105550	-1.388282
14	2.561669	1.676857	0.065356
3	-2.825660	-2.235916	-0.445767
3	1.050050	0.714976	-1.977526
14	-1.799566	-1.709104	2.007957
14	2.917288	-0.549275	-0.838294
3	-3.144685	2.358606	0.098399
3	3.292173	-0.277833	1.614795
3	-1.184245	0.477073	3.192367
3	4.037386	-2.670039	-0.692794
14	-1.135001	-0.741758	-1.750432
3	0.791544	0.122328	1.037364
3	-1.574420	0.366196	0.378941
3	1.332480	2.496413	2.118344
3	-1.558690	1.764042	-2.120971
14	0.115865	2.341240	-0.238243
14	-0.409472	-1.916329	0.217551
3	1.030921	-2.083153	-1.898655
3	0.570415	-2.246291	2.666320
14	1.960252	-2.286475	0.525346
14	-1.122458	2.558217	1.648015
25
16.085798 Kcal/mol 0.697547 eV -2724.917856 H	./AU2-0002.log  56.9468
3	-2.586493	0.946490	1.602837
3	4.600161	-0.115224	0.476148
3	-5.243980	0.951892	0.379531
3	2.183366	-0.142291	-1.660430
3	-3.030958	-1.768369	2.213732
3	1.585410	-2.420602	2.193169
14	-3.559300	-0.825998	0.038626
14	3.015675	-2.010935	0.149128
3	0.310291	0.304107	3.733469
3	2.268421	3.113173	-2.153755
14	-0.180053	1.486497	1.618572
3	-0.823493	1.304658	-2.423513
14	-3.239443	1.263609	-0.967837
3	1.964593	-2.877956	-2.022079
3	-1.616330	-2.506184	-0.376830
14	3.249255	1.847918	-0.324046
14	-0.566068	-1.026560	1.844923
3	-2.634471	-0.826057	-2.316583
3	-1.475225	2.915391	-0.122757
3	1.984609	0.142351	1.207988
3	-1.093942	0.073904	-0.336573
14	-0.078989	-1.334497	-2.224496
3	2.059059	2.697497	1.731324
14	0.932594	1.957190	-0.476966
14	0.758253	-1.741391	-0.113406
25
16.188640 Kcal/mol 0.702007 eV -2724.917692 H	./AU2-0018.log  68.4290
14	3.632138	1.493600	-0.264141
3	2.618163	-0.091559	-2.117707
3	3.067360	0.609741	2.158228
3	-2.366476	0.249311	-2.037206
14	3.246982	-0.892634	0.191766
3	5.518253	0.008041	-0.166655
3	-2.696039	-1.062412	2.123951
14	1.333636	-1.346816	1.742591
3	-1.015402	-0.428397	0.246089
14	-2.238016	1.424163	1.562608
3	-5.024188	-1.221790	-1.353826
3	1.590361	2.320710	-1.916010
14	0.078052	0.249105	-2.019399
3	-0.980003	-2.161825	-2.026812
14	-0.775614	2.005905	-0.534379
14	-3.664878	0.164116	0.131825
3	2.770947	-3.175996	0.780906
3	-0.567557	-2.892598	0.817655
3	-1.204060	3.610153	1.266064
3	1.275146	0.663366	0.218789
3	1.764498	3.011878	0.650416
14	-2.966878	-1.982561	-0.295099
3	-0.135524	0.572520	2.595749
3	-3.361999	2.530267	-0.446129
14	1.085973	-1.659467	-0.685808
25
17.051848 Kcal/mol 0.739439 eV -2724.916317 H	./AU2-0007.log  58.2595
3	-0.668506	3.656601	1.359258
3	0.923775	-2.812265	1.832238
3	-3.008667	1.043499	-1.758156
3	2.383144	-0.795312	1.062389
14	-1.297750	2.813759	-0.883134
3	3.949984	-2.174582	-0.909502
3	-3.604772	2.435923	0.382898
14	0.023937	-0.411067	2.475672
3	-4.525550	-2.037759	-0.801425
14	4.476133	0.269590	-0.261326
14	-3.874254	-0.175380	0.566666
14	1.503108	-2.662055	-0.697568
14	-0.462011	0.757845	-1.623082
3	0.587826	1.445834	0.625891
3	1.218255	2.866034	-1.425975
3	-2.413966	0.514013	2.956159
3	-1.619889	0.820183	0.691834
14	0.010306	-1.066846	0.183145
14	-2.164726	-1.150650	-0.881915
3	-0.889192	-3.356061	-0.732519
3	1.988151	1.206365	2.808770
14	3.045809	1.734876	0.322389
3	-0.095428	-1.526888	-2.570254
3	1.967205	-0.110941	-1.412840
3	-2.074946	-1.688307	1.620614
25
18.190469 Kcal/mol 0.788814 eV -2724.914502 H	./AU2-0010.log  72.7525
3	-3.294933	-2.546097	-1.713173
3	4.238379	-2.402795	-1.141248
14	-3.555743	-1.321943	0.354204
3	3.952893	0.264337	0.312639
3	-3.953569	1.068494	-0.302933
3	3.049197	1.027357	-2.835123
14	-2.098624	-0.355885	-1.492778
14	2.872233	-1.939358	0.809926
3	-2.210709	-0.808535	2.621909
14	2.204168	1.771234	-0.657486
14	-1.326569	-2.042436	0.082323
14	2.345973	-0.782446	-1.346326
3	-1.923786	2.502817	1.832081
3	2.127020	2.261597	1.864261
3	0.456713	-2.249058	1.968004
3	2.342188	-0.383177	2.735251
3	-0.078829	-1.658532	-2.191133
3	0.829542	-0.384540	0.443307
3	-1.631850	0.315886	0.739494
3	0.412642	3.448317	-1.563781
14	-1.761844	2.218237	-0.917623
14	0.008196	0.827789	2.567637
3	0.142914	0.859288	-1.919601
3	1.113072	-3.134776	-0.422671
14	0.118450	2.014684	0.508563
25
19.155999 Kcal/mol 0.830684 eV -2724.912963 H	./AU2-0040.log  61.8639
3	-0.657754	-2.927707	1.735318
3	1.097497	3.737851	0.235630
3	0.209802	-3.265545	-1.286066
3	3.421212	2.063746	-2.141093
3	2.177653	-1.949059	2.050434
14	3.025425	1.951815	0.220176
14	-1.769939	-2.052425	-0.458725
3	0.139520	2.051528	-1.792478
3	-2.967677	-0.970790	-2.500670
14	-1.378156	2.823210	0.114852
14	-3.585363	-0.493952	-0.164947
3	-1.052951	1.865059	2.674512
14	2.468792	-2.195870	-0.505099
14	1.987813	0.198086	-1.098530
3	2.478358	-1.494114	-2.868348
3	0.672216	1.286805	0.718187
3	-2.695779	-1.205980	2.170968
3	2.321646	0.983969	2.546662
14	0.151654	-0.553077	2.609665
14	-2.203913	1.176097	-1.291019
3	-1.453616	0.264197	0.822147
3	4.112134	-0.310466	0.183555
14	0.472955	-1.164279	0.305923
3	-0.314574	-0.526312	-2.043913
3	-3.610930	1.845331	0.744441
25
19.740228 Kcal/mol 0.856018 eV -2724.912032 H	./AU2-0080.log  40.4429
3	5.330732	-2.181406	-0.055569
14	-1.547819	2.237160	1.037415
3	-0.364021	-1.344883	1.752403
3	0.581799	3.317365	0.326835
3	2.157218	-2.782068	0.890711
3	-3.878396	1.161981	1.083637
3	-1.893415	0.356418	2.742957
14	-1.084880	2.282929	-1.283522
14	3.645896	-0.689114	0.609896
3	-2.894949	0.410755	-1.530966
14	0.263983	-2.352753	-0.647714
14	0.447072	1.185040	1.949126
3	2.315315	-0.206737	2.740449
14	1.262891	1.588070	-1.454681
3	-1.725321	-3.374848	0.771068
14	-1.996414	-1.930854	-1.218701
14	1.386552	-0.254573	0.071602
3	0.065268	2.601111	-3.382097
3	2.517167	-1.844575	-1.612519
14	-3.038296	-1.192130	0.931785
3	-0.079986	-0.396616	-2.350529
3	-1.036971	0.075134	-0.041317
3	3.566483	0.788825	-1.489881
3	2.739544	1.752904	0.881080
3	-4.315739	-2.410968	-0.703895
25
19.780295 Kcal/mol 0.857756 eV -2724.911969 H	./AU2-0039.log  60.7257
3	-3.894267	2.306214	1.025321
3	2.284482	-3.752679	0.274641
3	-3.683239	1.865288	-2.037137
3	4.840606	-0.921911	-0.761084
3	-3.385427	-0.810253	2.192998
14	0.333387	-2.266098	0.370078
3	-0.656291	2.769876	-0.291182
3	1.504486	-1.388383	2.596794
14	-3.923951	0.167536	-0.241510
14	2.769727	-1.375903	0.419108
14	-1.696921	0.609354	-1.348111
3	1.882213	-1.501428	-1.927574
3	-3.063191	-1.393911	-2.196318
14	-0.560380	-1.482491	-1.801258
3	4.065239	2.764155	-0.828761
3	-2.139746	-1.688981	0.143837
14	-1.897048	0.912995	1.029347
3	3.186005	0.880218	1.525261
14	1.804475	2.486650	0.097259
3	0.542042	0.160751	0.084120
3	0.288993	1.550049	2.238075
14	2.954201	0.610143	-0.983840
3	2.449332	4.113164	1.689295
14	-0.842180	-0.936924	2.162259
3	0.719312	0.996606	-2.343838
25
19.959969 Kcal/mol 0.865547 eV -2724.911682 H	./AU2-0016.log  71.3324
14	0.417551	-2.095203	0.657123
3	-4.487130	1.448855	0.672989
3	2.167251	-0.948013	2.160834
14	-0.332992	-0.295327	2.220078
3	4.959205	-0.774286	-0.157903
14	-3.493568	-0.838044	-0.379917
14	-2.504134	1.508686	-0.941476
14	0.648050	-1.383831	-1.825632
3	-0.018698	1.257986	-1.972127
3	2.492080	0.643905	-1.943422
3	-0.607808	3.482773	-1.053415
14	3.274273	0.824159	0.464204
14	-2.540082	0.426985	1.511795
3	1.635370	-3.632140	-0.938329
3	-1.788574	-0.557999	-2.555412
3	-1.140015	-0.429730	-0.252226
3	-2.025091	-2.084169	1.636036
3	-4.538629	0.629450	-2.032553
14	2.602424	-1.460413	-0.384170
3	-0.704159	2.032639	0.958104
3	4.068574	2.989037	-0.443763
3	1.605996	1.777541	2.162086
14	1.673222	2.598982	-0.319716
3	0.949545	0.290100	0.119554
3	-1.376717	-2.793924	-1.037799
25
20.060565 Kcal/mol 0.869910 eV -2724.911522 H	./AU2-0032.log  32.6655
3	0.231355	2.728999	1.091513
3	0.798193	-3.415805	-1.415886
3	-3.479087	3.667212	0.168815
3	2.108898	-1.957255	2.262713
3	2.028511	1.093854	2.900433
14	-1.327350	-2.065177	-1.187780
14	2.808684	2.256691	0.602019
3	-1.888624	-2.314297	1.480042
3	-1.074756	0.209829	0.127787
14	2.593318	-1.823045	-0.300322
14	-1.553394	2.533446	-0.765962
3	0.749199	-0.607649	-1.942583
14	-3.339431	1.246777	-0.139177
3	-2.134603	0.286968	-2.166362
3	0.983795	2.295760	-1.429734
3	4.108714	-0.042862	0.814399
3	-2.421959	0.403335	2.172052
14	0.335879	-1.768053	0.479930
14	-0.046866	-0.636021	2.484167
3	4.669277	2.349096	-0.950323
3	1.443802	0.314573	0.686349
3	3.801534	-1.310624	-2.374187
14	2.881775	0.614839	-1.237808
14	-3.322921	-1.140500	-0.267295
3	-5.396161	-0.056270	0.125376
25
20.486951 Kcal/mol 0.888399 eV -2724.910842 H	./AU2-0014.log  40.7752
3	3.494084	-1.125099	2.753569
3	-4.626626	-0.197924	-1.074333
3	5.245922	-0.174304	-0.818358
3	-2.529910	2.557131	-2.396054
14	3.157968	-0.650854	0.418425
14	-3.090821	1.547671	-0.218420
3	3.009970	1.760559	0.897871
3	1.530483	2.716538	-1.157696
14	1.453284	-0.023339	2.012982
14	-0.811482	1.911887	-0.844218
3	-0.333962	-1.695209	2.822738
3	-3.908113	0.552419	1.966364
3	1.364561	-2.538416	0.550281
3	-2.539399	-2.907513	-1.391095
14	3.121434	0.681546	-1.577070
3	-1.819945	-0.375923	-1.394687
3	2.414579	-1.715557	-1.991684
3	-1.758893	3.069441	1.269013
3	-1.263239	0.347118	1.206796
14	-3.214679	-1.399207	0.637664
14	-1.017367	-2.154142	0.431746
3	0.621752	0.516783	-2.719109
3	0.879119	-0.031605	-0.396542
14	-0.072651	-2.153744	-1.681309
14	0.521375	2.077658	1.221540
25
20.493402 Kcal/mol 0.888679 eV -2724.910832 H	./AU2-0078.log  38.6617
3	4.455250	-1.250940	-1.780059
3	-4.679190	0.299811	-0.133237
14	2.463635	-1.853097	-0.489592
3	-2.156457	0.844791	0.941583
3	1.694454	-3.645032	-1.914488
14	-3.007319	1.676310	-1.394199
3	0.877105	-0.058204	0.265890
3	-1.927235	3.447308	0.107852
14	3.278380	0.471768	-0.620291
3	-2.590996	-1.161676	3.142527
3	1.236216	-0.210477	-2.199852
14	-3.359434	-1.563090	0.879069
3	1.681796	2.394324	-1.046840
14	0.044466	2.175279	0.987038
3	1.124092	-2.696136	1.508505
3	1.689268	3.803227	1.931510
14	0.035101	-2.215562	-0.797799
3	0.538458	0.219436	2.678476
3	-2.062591	-3.442375	-0.234821
3	-2.081718	-0.809052	-1.295383
3	3.399174	-0.731148	1.582798
3	-1.711355	1.591117	-3.431758
14	-0.708948	1.588649	-1.197361
14	2.445919	1.590583	1.385067
14	-1.081718	-1.569764	1.221775
25
21.098478 Kcal/mol 0.914918 eV -2724.909868 H	./AU2-0004.log  36.9478
3	-4.626007	-1.168292	1.421437
3	1.741292	-0.465735	-2.517582
14	-0.370187	1.647857	1.750010
3	0.873227	-0.025217	-0.041227
14	0.223744	-2.240091	0.802086
3	0.122782	2.021675	-2.686866
3	0.501459	-0.457607	2.850718
3	2.255333	1.480090	1.379989
14	0.319271	2.426623	-0.268876
3	-2.170017	-1.463372	-2.796343
14	3.370451	-0.193217	-0.302153
14	2.367223	-1.472279	1.493423
3	-3.813402	1.211385	-1.930754
14	-3.694991	0.921423	0.524387
3	-2.076729	2.888473	0.117586
3	-1.830139	-0.766289	1.262382
3	4.749157	1.642791	-1.015728
14	-0.125599	-1.941554	-1.503162
3	-2.684895	1.604702	2.674711
3	-1.393050	0.435183	-0.877750
14	2.303939	1.747461	-1.338206
3	2.220303	-2.602764	-0.744733
3	4.721625	-1.014651	1.556997
3	-2.059241	-2.990941	-0.263977
14	-3.650642	-0.966815	-0.812264
25
21.725736 Kcal/mol 0.942118 eV -2724.908868 H	./AU2-0020.log  2.5704
3	4.626907	1.275790	0.612869
3	-5.270509	1.483523	0.047233
3	-1.261038	-3.346500	2.016303
3	-1.521576	1.952522	-2.385001
3	1.939700	-2.385792	0.499688
3	-2.288414	2.689853	0.195089
3	0.260145	-3.859215	-1.578559
14	-3.482705	0.547728	-1.292875
14	2.855105	-0.141319	1.727503
14	-3.276286	0.517990	1.078076
14	-0.627985	-2.264573	-0.035312
14	0.137070	2.518882	-0.449465
14	3.014638	-0.400168	-0.662107
3	-1.620681	-1.142321	-2.415153
3	0.769801	-1.111168	2.863618
3	2.039820	4.061463	-0.470385
3	3.179548	-1.958886	-2.510513
3	-1.221354	0.329497	-0.446782
14	-1.525171	-0.861369	1.827113
3	-3.126531	-1.702453	-0.082008
14	0.907215	-1.460578	-1.760804
3	-0.060554	1.593947	1.897535
3	0.767574	-0.136771	0.391626
3	1.358407	1.029790	-2.076677
14	2.304280	1.806276	0.305253
25
21.911842 Kcal/mol 0.950189 eV -2724.908572 H	./AU2-0017.log  67.5445
14	-3.239577	-1.160637	-1.485148
14	-1.225301	1.450434	1.247513
3	-1.147301	-0.027164	-0.904257
3	-3.376814	1.304624	-0.263190
14	-1.209035	2.581817	-0.917648
3	0.974958	0.812896	2.549280
3	-2.453080	1.121876	-2.744752
14	2.849675	0.234076	0.854565
14	-2.771785	-0.854317	0.855349
3	0.971674	3.241302	0.504986
3	-1.543902	-2.801548	-0.119735
3	1.894580	-3.921146	-0.504118
3	-2.081571	3.748990	1.053548
3	1.909846	-1.872350	1.919953
3	1.122875	2.604404	-2.156113
3	-4.991166	-1.646427	0.092022
3	0.720311	0.886961	-0.211897
3	2.267470	-0.218351	-1.900926
3	-0.888509	-1.896408	-2.550701
14	-0.438859	-0.945050	1.482180
14	3.194328	-1.908012	-0.235320
3	4.648319	0.112686	-0.969750
3	-2.313748	0.097873	3.030201
14	0.747249	-1.728242	-0.544967
14	3.011746	1.998170	-0.576069
25
22.132826 Kcal/mol 0.959771 eV -2724.908220 H	./AU2-0006.log  64.7245
3	-5.235764	1.179921	0.614319
3	4.360479	0.600841	2.153211
3	-1.212894	1.565128	-2.496172
3	2.132936	3.448990	1.199624
14	-3.548716	0.878351	-1.078336
3	1.160900	-2.955309	0.359780
3	-2.651879	-1.140678	-2.382315
14	2.981834	-1.056973	0.915989
3	-2.001175	2.591848	0.073548
3	1.061708	-1.128775	2.658985
3	1.547550	3.061129	-2.278049
3	-2.580752	-0.715904	3.253666
14	0.623943	2.029974	-0.212481
14	1.998179	1.120952	1.779581
3	0.589885	-1.984600	-2.455120
3	-0.504197	1.146968	2.010456
3	-1.247322	0.154221	-0.575757
14	-1.235077	-1.513841	1.326459
3	-3.468125	-1.613211	0.060102
3	3.094063	1.156045	-0.449559
14	-2.906931	0.474131	1.227698
14	2.799567	-1.095058	-1.469190
14	-1.111017	-2.473304	-0.735014
3	0.811204	-0.506229	0.048949
14	1.286087	0.594258	-2.139491
25
23.115518 Kcal/mol 1.002385 eV -2724.906654 H	./AU2-0022.log  46.1706
3	2.807684	0.760724	0.842217
14	-2.842944	-1.424863	-0.887634
3	1.516912	2.079400	3.131518
3	-1.709055	-0.001557	-2.680368
3	2.611704	-1.342575	2.494746
3	-5.027224	-0.257022	-0.770251
3	3.618223	0.294502	-1.490496
3	-0.440981	-2.237850	-1.556460
14	3.725657	-1.591344	0.270517
14	-3.078374	1.124917	-0.717722
3	2.528421	3.706802	-0.071042
3	-4.081406	-2.510778	0.887442
14	1.664018	1.920059	-1.397274
3	-0.797180	0.168860	-0.169668
14	0.545653	0.091286	1.976608
14	0.854079	-0.153582	-2.087026
14	0.739398	2.247955	0.809607
3	-0.779302	2.448272	-1.338543
3	-1.630577	-0.295383	3.203770
14	-3.149251	-0.213605	1.222453
3	-0.931501	-2.016578	1.056798
14	1.327261	-1.359191	0.069554
3	-1.670694	1.900336	1.414027
3	2.349843	-3.586105	0.532304
3	2.636152	-2.105335	-2.028378
25
23.679140 Kcal/mol 1.026826 eV -2724.905755 H	./AU2-0024.log  51.7056
3	-4.690660	1.149755	-1.053885
3	5.570417	0.510212	-0.544496
3	-2.314893	2.632344	2.436368
14	3.798119	0.528418	1.112362
14	-2.784986	1.357607	0.464350
14	3.433851	-0.566251	-0.931904
3	-3.860401	-0.732079	1.367965
3	2.799897	-1.836273	1.221210
14	-2.999180	-0.602219	-1.041143
3	1.444140	0.471836	0.173923
3	-1.385140	-0.092091	2.165764
3	1.561987	0.450330	2.566497
3	-1.689601	1.233076	-2.323652
3	1.594851	0.541817	-2.470878
14	-0.428688	2.107422	0.919855
3	2.775294	2.484733	-0.295796
3	-3.731527	-2.954501	-0.715102
14	1.375248	-1.782517	-0.964067
14	-1.923702	-2.216510	0.649417
14	0.376735	2.438570	-1.254321
3	-0.685986	-0.000927	-0.442526
14	0.312253	-1.625102	1.205379
3	-0.981667	-1.915439	-1.997896
3	0.002849	-3.753359	-0.163797
3	-1.821262	3.493282	-0.670037
25
23.707572 Kcal/mol 1.028059 eV -2724.905710 H	./AU2-0069.log  49.4883
3	0.210533	-4.281843	0.518257
3	2.234286	4.141758	0.672788
3	-3.176444	-2.769976	-0.159379
14	1.284774	2.824707	-1.143557
14	-0.811606	-2.215245	-0.373221
3	2.160132	1.007175	-2.612775
3	-2.242568	-0.602106	-1.721832
3	-0.773769	3.335175	0.184141
14	-4.243459	-0.475412	-0.096908
3	3.337284	1.549162	-0.319012
14	1.530119	-2.290845	0.158399
14	1.324675	1.871715	1.126923
3	3.733081	-3.193190	-0.342790
3	-1.052987	1.422550	1.946577
3	0.206203	-1.051036	1.948903
14	2.612941	-0.360489	1.147326
14	-2.094829	-0.604598	0.922942
3	2.787935	1.222595	2.945511
3	0.848163	-1.770185	-2.258985
3	0.352163	0.243725	-0.522348
3	-4.602975	1.395171	-1.604555
14	-2.521999	1.435515	-0.234681
3	-3.972841	0.932294	1.844451
3	-0.925901	2.099938	-2.180530
14	3.107464	-0.974178	-1.151170
25
24.086513 Kcal/mol 1.044491 eV -2724.905106 H	./AU2-0083.log  32.6510
3	-1.315394	3.141870	-0.857856
3	-2.658994	-2.511036	1.960708
3	3.183100	3.401512	0.665671
3	4.362102	0.130236	1.920762
3	1.388529	1.487404	-1.898372
3	0.608385	-2.091857	2.071612
14	-3.429346	1.336488	-0.984490
14	-1.337773	-0.367525	2.182691
14	0.931387	2.563596	0.322556
14	-3.065643	-0.674758	0.412611
3	-1.528197	1.093947	-2.813796
14	-0.996110	-1.812763	0.065021
3	-0.884553	2.196655	1.934213
3	1.302747	0.832338	2.336989
3	4.615819	-0.366556	-1.020948
3	1.161411	-2.858248	-0.623910
14	2.870291	1.028902	0.187577
14	2.908555	-1.413161	0.766022
3	-5.298047	-0.087075	-0.549567
3	0.802705	-0.175263	0.298926
14	0.027624	-0.897456	-1.998369
3	-2.497103	-1.147127	-1.980304
3	-1.104970	0.801222	-0.235423
3	-3.502053	1.285245	1.712786
14	2.383410	-0.863307	-1.579654
25
24.274395 Kcal/mol 1.052639 eV -2724.904807 H	./AU2-0049.log  40.3530
3	-3.730799	1.436206	-0.758015
3	4.846786	-2.144979	0.699612
14	3.161230	-1.498201	-0.972702
14	-1.466717	2.383693	-0.443757
3	-6.014585	-0.762958	-0.554051
3	-0.205579	1.467023	1.515750
3	-1.382915	-2.569900	0.271957
3	-2.667568	0.871587	2.059252
3	-2.927636	-1.859553	2.492873
14	-0.595460	-1.346472	-1.865071
3	1.495328	-0.294300	-2.676540
14	3.324179	-0.204012	0.944658
3	0.492077	3.752196	0.522915
3	-3.060035	-1.546916	-1.789834
3	3.308343	1.079199	-1.262603
14	-1.607977	-0.080035	-0.034638
3	1.623485	-2.259962	1.511471
14	-3.850533	-0.793360	0.440158
14	0.753324	1.693829	-1.140045
3	0.950510	-0.509798	0.044747
14	2.116393	1.844526	0.783065
3	1.269131	-2.992176	-1.643506
3	-1.208933	0.995297	-2.587443
14	-0.628002	-0.908433	2.139823
3	1.582351	0.245203	2.846463
25
24.544550 Kcal/mol 1.064354 eV -2724.904376 H	./AU2-0025.log  51.2484
3	4.449658	-1.085075	2.213579
3	-0.861138	4.953124	-0.900126
3	1.886009	-2.329329	-1.344154
3	-3.145395	2.298097	0.322057
14	3.333990	-0.654420	0.061675
14	-2.156778	-1.354345	-1.857983
3	1.405729	-1.900995	1.408760
3	-2.235809	1.472588	-2.170648
3	-2.866031	-2.234461	0.466995
14	-0.578384	2.680020	-0.422010
14	2.788835	0.668293	1.906377
3	-1.305924	0.308119	-0.177282
3	0.914882	-0.219136	3.398049
14	-3.681827	-0.066878	-0.603971
3	3.555171	1.765694	-0.352098
3	4.764273	-1.265881	-1.904915
14	-0.957619	-1.121364	1.826352
3	-1.105404	1.634426	1.930030
14	-0.436154	-1.997689	-0.341510
3	1.179189	2.219515	-2.101717
3	0.167400	-0.589430	-2.591405
3	1.326035	2.841666	1.172815
3	1.033069	0.451015	-0.048944
14	-3.019613	0.009933	1.678227
14	2.744326	0.053607	-2.101656
25
24.649765 Kcal/mol 1.068916 eV -2724.904209 H	./AU2-0019.log  34.6177
3	-1.479230	0.030606	2.624237
3	1.809595	-3.109214	0.439559
3	-2.149359	1.664437	-1.416208
3	1.572545	-0.897209	-0.969304
14	-2.099734	2.112813	1.241909
14	3.524406	-1.126506	0.844028
14	-0.082371	2.458594	0.106868
14	3.624702	0.676424	-0.633706
14	-3.480383	0.396968	0.511423
14	-0.577427	-2.323118	-0.565566
3	2.307207	2.853994	-0.443161
3	4.327118	-1.537973	-1.418398
3	-0.170226	3.032718	2.452859
3	-2.380189	-3.358874	-1.906251
3	-0.592301	-0.592924	-2.676120
3	2.115962	-1.552567	2.861100
3	-5.021083	-0.859106	-0.814813
3	2.749991	1.126229	-2.890274
14	0.569822	1.498481	-1.857978
3	1.484541	0.628002	1.111513
3	4.211408	1.040480	1.727578
3	-2.517311	-2.054227	1.063039
3	-0.860633	0.079642	0.100557
14	-0.010060	-1.865370	1.650819
14	-2.627820	-1.077002	-1.264778
25
24.794983 Kcal/mol 1.075214 eV -2724.903977 H	./AU2-0075.log  55.7290
3	0.248158	-1.405149	-3.110465
3	-3.520425	3.141758	0.358524
3	3.855023	-0.596767	0.695182
3	-2.927217	-1.069451	2.242552
3	3.035322	1.149941	-2.211583
3	-0.539024	0.910183	3.160938
14	2.227563	-1.160479	-1.357163
14	-2.513993	1.350331	1.593453
3	-2.864889	-2.999711	-2.098705
14	-2.119501	1.425310	-0.796234
14	-1.822452	-0.784519	-1.610381
3	-0.196865	2.283056	0.791678
3	0.193362	0.890701	-1.854444
3	2.622742	2.561758	1.438454
3	0.016692	-2.488920	-0.742505
3	-3.808013	-0.291178	-0.121588
3	3.060779	-3.300508	-0.485571
3	-0.746156	3.418654	-1.677718
14	1.875435	-1.966834	1.075210
3	-0.395231	-3.011949	1.755526
14	1.874696	0.778913	-0.050703
14	1.717583	0.137716	2.164361
3	-0.666611	-0.366145	0.733658
14	1.619154	2.867260	-0.951359
14	-2.294409	-2.396186	0.174118
25
24.883876 Kcal/mol 1.079068 eV -2724.903835 H	./AU2-0052.log  61.1115
3	-4.511213	2.172198	-0.816958
3	5.540903	-0.818886	0.184571
14	-3.560256	0.621220	0.875422
3	2.919077	0.230730	1.995330
14	-3.044140	0.349133	-1.578092
14	3.982586	0.820272	-0.656318
3	-5.171207	-0.618508	-0.888180
14	3.048149	-1.255529	0.026339
3	-0.850176	-2.734217	0.485258
3	2.111292	-3.202761	1.163331
3	-1.757074	2.428263	1.014197
3	2.785959	-0.704014	-2.430053
14	-3.070058	-1.594354	-0.119752
3	2.777031	2.639252	0.849382
3	-4.660479	-1.429779	1.738004
14	0.850994	-1.081387	1.323454
3	-0.847119	1.649457	-2.172696
3	1.410461	0.447197	-0.636682
3	-1.199045	-1.495890	-2.043616
3	2.399964	2.488521	-1.920276
3	-1.521133	-0.315907	2.304902
14	0.570602	1.343383	1.647738
3	-1.047859	0.159185	-0.058054
14	1.081387	-2.088858	-0.999134
14	0.488010	2.694369	-0.255757
25
24.903172 Kcal/mol 1.079905 eV -2724.903805 H	./AU2-0023.log  46.3002
3	1.598263	-2.532678	1.054085
3	-5.195297	-0.894439	-1.315900
14	3.367840	-0.524045	1.144684
3	-1.482658	2.439832	-1.796812
3	5.016443	-0.260962	-0.693106
14	-3.491725	0.826407	-1.453560
14	2.559991	-1.327665	-0.995409
3	2.502419	3.316133	-1.476018
3	1.008581	-0.354369	2.847213
3	-1.287279	0.338652	-0.262353
3	2.223695	1.917351	1.647745
14	0.635927	2.240869	-0.374009
3	-2.153534	0.321972	2.490735
3	-2.537568	-1.940191	-0.637226
14	-0.807596	-1.660823	1.355265
14	-3.835081	-0.183318	0.627203
3	1.587128	-3.186252	-2.192402
3	0.924554	0.332579	-2.131014
14	2.909164	1.087939	-0.646933
3	-2.871606	2.161185	0.704669
3	0.992415	-0.090560	0.483244
3	-3.272038	-2.198470	1.893946
3	-1.777739	-0.609091	-2.736340
14	-0.018225	-1.906103	-0.908306
14	-0.307962	1.712306	1.705251
25
24.903655 Kcal/mol 1.079926 eV -2724.903804 H	./AU2-0054.log  38.6858
3	2.488520	1.213613	-1.684591
3	-1.948840	-2.975722	1.191357
3	-1.915843	3.379723	-0.204813
3	1.867995	0.108320	2.591715
14	-1.170725	1.274366	-1.419979
14	-0.079220	-1.458705	2.004603
3	4.774354	-1.515116	-0.936215
14	-3.962812	-1.051116	-0.061365
3	0.159990	-0.738854	-2.367247
3	-2.541035	-0.568338	2.252751
3	-3.296471	0.282069	-2.138856
14	0.222816	-2.439939	-0.206143
14	0.486587	2.658268	-0.555393
3	-5.415222	0.712527	0.618454
14	-2.924511	1.117738	0.272614
3	-0.603732	1.450111	1.442797
14	2.355210	-1.402583	-1.265708
3	2.263337	-2.150191	1.228194
14	2.363181	2.025265	0.778279
3	1.326031	4.145153	1.194762
3	1.914131	-3.780348	-1.396326
14	3.517320	0.048637	0.380244
3	0.868665	0.056243	0.079066
3	-2.219542	-2.471224	-1.525020
3	-1.492292	-0.750306	-0.006070
25
25.043018 Kcal/mol 1.085969 eV -2724.903582 H	./AU2-0060.log  79.0721
3	-3.971052	-1.040405	-1.836419
3	2.250646	1.896688	2.184608
3	1.083398	-0.742614	-1.143471
3	1.067149	-0.565745	1.758335
3	-0.202119	1.139012	-2.368036
14	-0.258117	1.942949	1.939816
14	-1.454823	-1.371483	-1.403522
3	-1.410173	-0.353612	2.680905
14	2.517437	1.180013	-1.942807
3	-2.845082	1.530852	1.359889
14	-2.592193	0.859691	-1.168988
14	2.940874	0.261933	0.207256
3	-2.668816	-3.306134	-0.345118
3	-0.833043	4.260297	1.468600
3	-0.757583	0.250875	0.290742
3	1.070595	-3.347810	1.865326
14	-3.013212	-0.994417	0.532671
14	-0.870534	-2.144540	0.920951
3	3.605567	-1.139825	-1.819859
3	4.230139	-1.063475	1.826804
14	-1.342340	2.642866	-0.253284
14	2.638309	-2.127963	0.330747
3	0.511740	-3.162987	-0.996814
3	4.401446	2.050964	-0.741863
3	1.161978	2.431689	-0.276877
25
25.086291 Kcal/mol 1.087846 eV -2724.903513 H	./AU2-0028.log  55.1945
3	-3.458991	0.965246	2.106473
3	4.918201	-1.433994	1.148351
14	-4.300057	-0.531801	0.185826
3	4.471856	1.203346	-1.584152
3	-5.031060	0.981889	-1.547367
14	3.226397	-0.497209	-0.382171
3	-2.454052	-1.339500	-1.574992
3	2.927946	1.447079	1.197312
3	0.736632	0.693235	2.652493
14	2.609984	-1.138189	1.818332
3	-3.279500	-2.833986	0.748433
3	1.848495	-2.723994	-0.280758
14	-1.185586	1.491020	1.231722
3	1.835874	3.855007	-1.265462
3	-1.838353	-0.804965	0.923146
14	2.067833	1.433465	-1.245202
14	-2.848542	1.190520	-0.402826
3	1.860552	-0.618394	-2.711061
3	-0.484726	1.095329	-1.541103
3	0.723820	-0.317287	0.272252
14	0.006444	-1.855477	-1.824915
3	-1.563732	3.424602	-0.271117
14	-0.717400	-2.885244	-0.009812
3	0.565166	-2.613282	2.191229
14	0.759900	2.582843	0.529686
25
25.530310 Kcal/mol 1.107100 eV -2724.902805 H	./AU2-0043.log  57.6158
3	-1.136063	3.052576	2.354467
3	1.842844	-2.955236	-0.008482
3	4.882411	3.336456	-0.672000
14	3.098156	-1.119971	-1.167521
14	-2.429594	1.273970	1.349938
3	1.109584	-2.045183	2.405353
3	-1.723039	2.557301	-0.890459
3	0.560484	-1.429019	-2.109358
14	0.232355	1.876464	0.646421
14	3.265301	-1.124857	1.142408
14	-0.641151	-0.252993	1.997751
3	-1.700266	0.473470	-2.762996
3	-2.931512	-1.276217	1.248269
3	-4.606448	-1.265735	-1.967022
14	-3.423633	0.379375	-0.642388
3	5.095055	0.014005	-0.118378
3	-1.054512	0.127726	-0.412799
3	1.107857	-0.408023	0.099447
3	1.734501	3.510912	-0.984392
14	0.526945	1.446666	-1.709264
3	1.828734	0.651735	2.464802
14	-2.277171	-1.710938	-1.212638
3	2.846492	1.308972	0.045083
3	3.009760	1.049642	-2.522520
14	-0.679611	-2.204154	0.416219
25
25.958918 Kcal/mol 1.125687 eV -2724.902122 H	./AU2-0062.log  64.3669
3	-1.549371	-0.306962	-2.384677
3	0.907535	1.799379	2.598338
3	-0.441963	-4.017869	-1.487694
3	-4.201545	1.363791	0.830627
3	1.663829	-0.002399	-3.158649
3	-3.842242	-0.770936	-1.157389
14	0.496652	-1.701302	-1.825923
3	2.993664	1.480472	0.877910
3	-2.112168	-2.315845	1.893819
14	0.969151	2.912002	0.105434
3	2.666242	-2.809355	-1.633231
14	1.797329	-0.455121	1.931532
14	-1.715991	-2.176837	-0.704792
3	0.753740	-1.801337	3.659749
14	-2.585953	1.590579	-0.944687
14	-0.686067	-0.185109	2.483626
3	-1.391408	3.861725	-0.472043
3	-1.334162	1.990244	1.323691
3	-0.261252	2.167245	-2.110399
3	3.577527	-1.969108	1.356577
14	2.413270	-0.689419	-0.455017
14	2.049314	1.638911	-1.405675
14	-2.286418	-0.257689	0.655917
3	0.064164	0.341013	-0.132016
3	0.401407	-2.164794	0.740123
25
26.412437 Kcal/mol 1.145353 eV -2724.901400 H	./AU2-0053.log  47.7214
3	5.213853	-0.001810	0.548403
3	-5.138146	-1.226146	0.100914
14	3.055162	0.610298	1.542366
14	-3.479764	0.933678	-0.639738
3	3.817257	-1.807220	-2.396980
14	-2.956429	-1.223099	-1.060823
3	2.854164	-1.757044	0.490742
3	-2.277484	2.911788	-1.674576
3	0.808922	1.921395	1.885676
3	-0.886032	0.224912	-1.982592
14	1.221348	-0.758239	2.171558
3	-0.777389	-2.441864	-1.852712
14	3.373699	0.174852	-1.049902
14	-3.403862	-0.231451	1.419973
3	2.590125	2.503770	-0.114000
3	1.520761	1.360924	-2.356825
3	-1.186577	-0.600502	2.921305
3	0.101619	4.752399	-0.061374
3	1.136408	0.384484	-0.051339
3	-1.166881	0.119616	0.446150
14	1.463460	-1.285579	-1.786331
14	-0.145567	2.459363	-0.519093
3	-2.209170	2.275597	1.147995
3	-2.059661	-2.582334	0.854660
14	0.370146	-1.973671	0.370824
25
26.413994 Kcal/mol 1.145421 eV -2724.901397 H	./AU2-0013.log  52.6873
3	4.830998	1.163431	-1.089140
3	-2.772787	-1.230696	1.910119
3	2.134905	-1.032599	-2.394499
3	-2.273777	1.894845	2.492580
3	0.289819	0.731894	-2.791006
14	-3.695658	0.899873	0.696210
14	3.373434	-0.511142	-0.111301
3	-4.923468	0.839444	-1.417118
14	2.440938	1.337895	-1.621792
14	-3.618328	-1.052675	-0.499884
3	4.389351	-0.843939	2.093140
3	0.562841	0.221708	2.766794
3	1.779601	-2.831664	-0.429989
3	-2.027876	-3.051539	-0.108769
14	0.338400	2.218324	-0.777757
3	-1.995564	2.934064	-0.043348
3	2.443866	1.809216	0.915282
14	-0.089321	-1.983996	0.999967
3	-2.563547	-1.868617	-2.603997
3	-1.282570	0.197398	0.538308
14	-0.332358	-1.669217	-1.442203
14	0.022691	2.319519	1.476483
3	0.982166	-0.043830	-0.078872
3	-2.071141	0.703244	-1.622448
14	2.095312	-1.471229	1.679483
25
26.416265 Kcal/mol 1.145519 eV -2724.901393 H	./AU2-0072.log  3.6379
3	-2.707641	-2.137986	-1.281245
3	5.072441	-0.069863	-0.386710
3	2.196815	-0.047189	2.245353
14	2.634949	0.749633	-0.190576
14	-0.374922	-0.662837	2.185286
3	-1.470908	-0.106000	-0.068353
3	1.104859	3.621662	1.001496
3	1.311653	-2.636571	1.958736
14	0.377394	0.786507	-1.540866
14	3.329293	-1.509687	0.322195
3	2.266652	-1.005864	-2.069315
3	0.979123	-0.981527	0.160697
3	-1.686946	1.550469	2.442935
14	-3.577833	1.478675	0.784359
3	1.994353	2.644547	-1.853435
3	2.634684	5.700368	-0.581764
3	-1.521895	2.347684	-0.669226
3	-2.930529	-1.121531	1.536729
3	-1.907722	0.141554	-2.797993
3	3.770575	2.952628	0.322012
3	1.322551	-3.247604	-0.722192
14	-3.839386	0.264658	-0.944759
14	-0.895740	-2.463163	0.514338
14	0.368708	1.284632	0.886557
14	-0.257048	-1.558012	-1.853189
25
26.659306 Kcal/mol 1.156058 eV -2724.901006 H	./AU2-0030.log  58.1199
3	1.361615	-3.079893	1.904140
3	-5.012756	-1.020299	-0.326175
3	2.734134	1.297053	1.595158
3	-2.639052	0.495770	-1.816482
14	3.017143	-1.308033	1.364179
14	-3.508531	0.586041	0.655235
3	4.249901	1.886250	-1.829956
14	-2.155511	2.419930	-0.125434
3	5.199708	-1.477085	0.334013
14	-2.660298	-1.713425	-0.508310
3	1.089778	-0.208513	0.027128
14	-0.551199	-1.307832	-1.718550
3	0.594381	-0.333086	2.348872
3	1.511483	-0.070644	-2.532252
14	2.042661	1.959129	-0.808222
3	-1.820413	1.738257	2.270440
14	0.353134	2.058667	0.893093
3	-0.291181	1.816229	-1.683581
14	3.401463	-0.026413	-0.560852
3	-1.353819	-3.688387	-1.345527
3	-0.730807	4.252671	0.505519
3	-1.144289	0.144457	0.260198
3	1.632422	-2.468599	-0.758359
3	-2.425449	-1.292442	2.046340
14	-0.572218	-2.237722	0.594688
25
26.907981 Kcal/mol 1.166842 eV -2724.900610 H	./AU2-0033.log  48.2663
3	1.863224	-0.753595	2.872097
3	-2.859197	1.386543	-1.329698
3	1.500368	-2.712543	0.763763
3	1.303520	0.407632	-2.089377
3	-1.273294	0.730801	2.947310
3	-1.639216	4.080357	-0.620040
14	2.076197	2.081522	-0.010531
14	-1.104845	-0.408377	-1.786462
14	-0.375505	-1.659482	2.211063
14	-0.432736	1.836129	-0.696187
14	3.107162	0.129039	0.808631
3	4.540190	-1.865825	0.759040
3	0.338795	3.160921	1.464631
14	2.944372	-1.372864	-1.000600
3	1.257926	3.336801	-1.842071
3	0.787904	-2.218743	-1.991881
3	-2.814915	-2.114856	1.720089
14	-3.140958	-1.225989	-0.784629
3	-1.609151	0.043135	0.692855
3	-3.976989	0.768116	0.984151
3	0.736795	-0.266277	0.299522
3	-2.144661	-2.954355	-2.119820
3	3.818882	0.998841	-1.490182
14	-0.954566	-2.270295	-0.020766
14	-2.082730	2.455970	1.060827
25
26.956770 Kcal/mol 1.168958 eV -2724.900532 H	./AU2-0050.log  59.5265
3	-2.936809	2.407787	-2.556040
3	-0.192636	2.697374	1.500584
3	3.856317	-0.101154	1.900080
3	-1.866193	0.058008	0.993948
3	3.646635	0.699221	-2.378271
14	2.045192	1.637743	2.068549
3	-0.953011	-0.042485	-2.177626
3	-5.445213	-0.589743	-1.403434
3	-3.639115	1.988236	0.949475
14	-0.447725	-2.085815	1.615369
14	3.927891	-1.005866	-0.516757
14	2.818947	1.037092	-0.102260
14	-1.584197	2.092792	-0.573392
3	1.959933	-2.193721	0.674488
3	2.998632	3.390266	0.658651
3	-2.921262	-1.805569	2.469665
14	1.639461	-0.688262	-1.580782
3	0.943921	-0.459255	3.054976
3	0.455658	0.326060	0.533370
3	0.847107	1.988859	-1.493733
3	3.268169	-2.328676	-2.425972
14	-0.223701	-1.807951	-0.618105
14	-4.353316	-0.483375	0.764469
14	-3.268349	0.469302	-1.053770
3	-2.608420	-2.141631	-0.315667
25
27.036119 Kcal/mol 1.172399 eV -2724.900406 H	./AU2-0068.log  37.2468
3	-0.255661	4.150374	0.146499
3	3.213502	3.361389	-0.244951
3	1.042547	1.353284	1.901028
14	2.675372	-0.673030	1.834292
14	1.068629	2.285931	-0.651685
3	-3.251570	-1.951740	-0.710971
14	-0.984146	-1.050130	-1.557920
3	1.055529	-2.550724	-1.691749
3	-1.430808	-0.590839	1.045788
3	-0.863207	1.499585	-2.137223
3	1.670005	0.233724	-2.140496
14	-2.726978	0.510748	-0.850094
14	3.148355	-1.370032	-0.608231
3	-3.491981	2.470862	0.361982
3	4.807846	-1.622519	1.239343
3	-2.455115	1.187607	2.539203
3	1.372666	-2.743290	0.998771
14	3.034385	0.961585	0.164757
14	-0.948377	-2.846767	-0.134303
3	-2.917955	-2.509521	1.780930
14	-1.036351	1.837550	0.468392
3	-5.254464	0.412001	-0.848605
3	0.831730	-0.368364	0.106397
3	4.893831	0.233865	-1.282747
14	-4.009509	-0.205648	1.106962
25
27.476360 Kcal/mol 1.191489 eV -2724.899704 H	./AU2-0048.log  43.9944
3	5.081189	-1.015783	0.055778
3	-4.357208	2.950115	0.085074
14	2.800641	-1.505564	0.877565
3	-3.037533	-1.192529	-1.887911
3	2.259201	0.033146	2.730728
14	-2.983747	1.341350	-1.023038
3	3.150605	1.038922	0.124790
3	-0.798747	0.530287	-1.990595
3	1.589422	-2.991134	-0.676484
3	-4.258162	-0.372441	0.350874
14	3.033461	-1.056196	-1.389379
3	-1.163700	2.287472	0.555887
3	0.875518	-0.128939	-0.155461
3	-1.270140	3.081887	-1.960285
14	1.185305	2.079924	1.378178
14	-0.848200	-2.030510	-1.062569
3	2.697432	1.218075	-2.527765
3	0.890244	-1.561462	-2.757339
14	-0.258274	0.447748	2.182911
14	-2.659199	-2.372136	0.514684
14	1.029478	2.352882	-1.014443
14	-1.674369	-0.215821	0.330388
3	2.181840	4.036591	0.290391
3	-2.107051	-1.203938	2.715716
3	0.016640	-2.238091	1.339878
25
27.554416 Kcal/mol 1.194874 eV -2724.899580 H	./AU2-0064.log  57.8850
3	-0.049405	1.806097	-2.355911
3	0.795792	-3.138826	2.306831
14	-1.537156	2.596234	0.180068
3	2.191500	-0.012073	3.040940
3	-3.888568	3.037119	-0.210695
3	5.083641	0.325873	0.957179
3	-2.352367	0.993101	-1.927385
14	-0.211556	-0.877987	2.501942
14	-0.345099	-0.783233	-2.181839
14	2.821262	1.305981	0.831592
14	-3.200756	0.734848	0.339165
14	-0.499127	-2.125128	0.481520
3	-1.966193	1.223738	2.441750
3	1.759542	-0.952798	0.843669
14	1.733420	0.529826	-1.303452
3	3.819630	1.787264	-1.460708
3	1.075545	2.863905	-0.261821
3	1.659701	-2.164802	-1.402383
3	-0.573976	0.344686	0.117437
3	0.487831	1.701575	1.850972
3	-1.115183	-3.219513	-1.706375
14	3.660944	-0.643720	-0.718247
14	-2.339695	-1.283648	-0.808264
3	-4.735241	-0.652396	-0.833108
3	-2.576023	-1.391092	1.761347
25
28.117800 Kcal/mol 1.219305 eV -2724.898682 H	./AU2-0047.log  57.1866
3	-1.425315	-2.447791	1.434326
14	-3.483021	1.682405	1.171713
3	-3.154474	0.528395	-1.269369
3	-1.288671	1.269129	2.540458
14	-1.886924	2.567563	0.034600
14	2.195794	2.189955	-1.362986
14	2.873401	-0.721302	1.552392
3	1.234927	-0.360661	-2.580077
3	-1.499874	-0.066464	0.439116
3	0.468378	3.687230	-0.249802
14	-2.845655	-2.017828	-0.684695
14	0.286538	-0.717548	2.183977
14	0.778062	-1.421779	-0.145520
3	-0.380274	1.675527	-1.921794
3	-4.123483	-0.790356	1.125248
3	-0.622803	-3.295189	-1.144119
3	1.562222	-2.820634	1.899100
3	3.191911	-2.380556	-0.443938
3	3.448018	1.762994	0.852795
14	-1.029955	-0.910546	-1.815775
3	0.869877	1.081906	0.530958
3	-2.775355	-2.178818	-3.097900
3	4.056372	1.178382	-2.499448
14	2.776262	-0.051962	-0.750830
3	2.004203	0.361770	3.531034
25
28.447888 Kcal/mol 1.233619 eV -2724.898156 H	./AU2-0045.log  56.7934
14	-0.842949	2.622627	0.117096
14	3.048099	-0.993377	0.559413
14	-3.061539	1.891436	0.400735
3	-1.674880	1.437814	-2.043472
14	-0.551915	-1.099474	2.050718
14	2.630807	0.117573	-1.538769
3	-4.209856	0.204730	-1.124939
14	0.328120	-0.277820	-2.037787
3	-1.329411	1.364002	2.286107
3	-1.598833	-1.517191	-2.968048
3	0.777253	0.351651	0.431598
3	1.748920	-0.099959	2.720466
3	-3.178423	-0.573482	1.504599
14	3.118764	1.258682	0.819881
3	4.724370	1.102500	-1.039089
3	1.220821	-2.695801	1.349198
3	1.130850	2.221650	-1.404847
3	1.826675	-2.275800	-1.461934
3	-0.781771	-1.605886	4.310309
3	-1.457056	0.123188	-0.059928
3	1.247761	2.812526	1.586571
3	-2.023631	-3.035730	1.256930
3	-2.684635	3.997890	-0.808056
14	-2.843948	-1.901932	-0.869785
14	-0.483615	-2.006023	-0.473387
25
28.511392 Kcal/mol 1.236373 eV -2724.898055 H	./AU2-0015.log  19.5519
3	3.882651	2.195655	-1.843310
3	-3.973085	-2.615826	1.489425
3	2.728289	1.937822	1.549866
3	-2.719746	-0.630978	-1.889995
14	3.300945	0.424894	-0.317755
3	-0.643299	-3.749572	-0.600057
3	1.108020	4.404556	-0.052185
14	-2.009739	-1.859075	0.347298
14	2.766785	-0.930321	1.538510
3	-5.514788	1.385100	0.522881
14	1.712057	2.124234	-0.796754
14	-3.867293	-0.423190	0.433060
3	2.707107	-3.362463	1.288842
14	-0.398885	-1.398495	-1.404723
14	0.236905	2.471001	1.119666
14	-3.463844	1.530662	-0.726160
3	0.879344	0.578170	2.797491
3	-1.665498	0.606038	1.067766
3	0.801383	0.098533	0.247649
14	1.623348	-2.277287	-0.643084
3	4.052448	-1.792155	-0.775128
3	-0.853617	1.452547	-1.391021
3	-2.101970	3.253772	0.479860
3	0.167180	-2.004376	1.467978
3	1.610945	-0.181464	-2.260329
25
28.956440 Kcal/mol 1.255672 eV -2724.897345 H	./AU2-0095.log  55.3909
14	2.919290	-1.989471	-0.713926
3	1.049151	-2.872571	1.268032
3	-4.669731	0.111116	1.452539
3	0.783068	-0.801411	0.120553
3	-3.279781	-3.270540	1.361882
3	2.742332	2.861134	-0.953452
3	0.675470	-0.138635	2.635803
14	3.014374	0.416249	-0.479113
14	-3.472232	-1.324857	-0.126849
3	-1.773040	-0.692743	1.532278
14	0.713162	1.339019	-1.134488
14	-0.636265	1.383347	0.887637
3	-4.049490	0.405010	-1.850992
14	2.845678	-0.904053	1.575642
3	0.613971	-2.979210	-1.515601
3	1.766137	-0.450529	-2.496018
3	-1.426791	2.503219	-1.604944
14	-2.952978	1.307058	0.131721
3	-2.823129	-2.889907	-1.961430
14	0.398568	3.419424	0.032955
3	-1.294153	-0.277825	-1.195628
3	1.963548	1.806836	1.366298
3	-2.021342	3.578033	0.834679
3	4.971118	-1.358806	0.436317
14	-1.378311	-2.689538	-0.051505
25
28.981315 Kcal/mol 1.256750 eV -2724.897306 H	./AU2-0084.log  61.5008
3	2.713047	-2.482527	0.771433
3	-4.584647	4.080876	-0.729004
14	3.565751	-0.095766	1.263354
3	-2.535135	2.270566	-2.175381
3	0.931811	-0.686654	2.537088
3	-4.804063	0.956698	-0.609378
14	3.449725	-0.697116	-0.999690
3	1.129851	3.084979	-0.305321
14	0.216770	-2.550857	0.351802
14	-2.539585	-0.063611	-1.206202
3	-1.884093	-2.530138	1.945919
14	-0.534747	1.377654	-0.807389
3	2.360291	2.010559	1.989896
3	-2.559290	2.053599	0.586445
3	1.649831	-2.456209	-1.797320
3	-2.187246	0.696232	2.823592
14	3.223486	1.489770	-0.438898
14	-0.112418	1.769953	1.565350
3	1.218550	-0.086384	0.196733
3	-2.231373	-2.518455	-0.626912
3	-5.383842	-2.127675	0.856931
14	-3.526772	-0.652178	0.953594
3	-1.094377	-0.438545	0.828126
3	1.450122	0.600084	-2.348063
14	-0.354232	-1.097922	-1.527231
25
29.188393 Kcal/mol 1.265730 eV -2724.896976 H	./AU2-0035.log  57.9742
14	3.761953	0.205071	-1.073915
3	-0.950461	0.277283	2.803253
3	2.121315	2.050845	-1.568017
3	0.987095	-3.950872	1.320201
3	2.008082	-1.064150	-2.387948
14	-3.143517	0.058172	1.132889
14	-0.544581	-0.720065	-1.803190
3	-1.789526	-2.328993	1.285722
3	-1.477272	3.816544	-0.843183
14	0.603581	-1.647604	2.032796
14	3.284241	1.482106	0.797826
3	-3.748382	2.183948	2.167626
14	-0.542079	1.673643	-1.326872
3	-1.495458	-3.098816	-1.613368
3	5.400495	0.323617	0.735929
14	0.598334	-2.235523	-0.335760
3	-2.123207	0.370332	-3.146775
3	2.961052	-1.552288	0.675986
3	-3.147317	1.428033	-0.945109
3	-0.826579	-0.227698	0.489567
3	0.871748	2.592146	0.938328
3	2.211717	0.306158	2.703404
3	1.319062	0.206144	-0.057339
14	-2.865386	-1.137433	-0.887812
14	-1.650195	2.036155	0.915836
25
29.255154 Kcal/mol 1.268625 eV -2724.896869 H	./AU2-0088.log  53.0320
3	-3.114770	-2.609455	-1.450378
3	3.705848	1.258650	0.546384
14	-2.854675	-0.283686	-0.941801
3	1.768587	-1.760096	3.269751
3	-2.437122	2.183007	-1.323513
14	1.682001	-0.096627	1.460677
3	-4.956976	0.051711	0.299909
14	2.908141	-0.881051	-0.466939
3	-0.872197	0.204193	-2.570827
3	2.021792	1.937333	2.901482
14	-2.948084	1.241811	0.960026
3	1.573605	-2.793821	0.209278
14	0.087376	2.663433	-1.387745
3	3.347742	-1.789257	-2.689909
14	-0.832734	-2.006244	-0.615595
14	1.257787	2.178302	0.634435
3	-1.152387	3.073838	0.853459
14	-0.125547	-1.704407	1.722886
3	-0.550628	0.490334	-0.030572
3	-2.608618	-1.187427	1.432894
3	-0.877090	0.698203	2.526741
3	1.980046	4.057526	-0.760311
3	-0.994637	-3.845230	1.008334
14	1.085095	-1.341677	-1.883039
3	1.956458	1.104507	-1.809611
25
29.331666 Kcal/mol 1.271943 eV -2724.896747 H	./AU2-0065.log  62.4573
3	-3.841933	-1.193703	-1.860260
3	3.913669	-1.580809	0.284184
3	-3.308986	2.187970	-1.115469
3	3.630535	1.360758	-2.420007
14	-3.499033	-0.000129	0.259143
14	3.694427	0.888509	-0.002624
14	-1.801129	0.294426	-1.555412
3	1.760989	-3.409197	1.958296
14	-1.938276	-1.765393	-0.238354
3	-0.065575	0.228160	3.055352
3	-0.473344	4.443123	0.630430
3	1.714005	-0.178930	1.177487
3	-2.311559	2.006044	1.604336
3	2.763907	2.324758	1.940570
3	-2.470878	-1.277795	2.216766
14	1.623957	-2.447697	-0.272463
3	0.336186	1.140663	-2.551569
14	2.264954	-0.363723	-1.326885
3	-0.049056	-1.576916	-1.988053
14	-0.175620	-2.032024	1.490282
14	-0.790467	2.405589	-0.642813
3	1.647389	2.269941	-0.470910
3	-0.789729	0.243378	0.651561
3	-0.508080	-3.812633	-0.258997
14	0.203856	2.340126	1.677617
25
29.565193 Kcal/mol 1.282070 eV -2724.896375 H	./AU2-0027.log  58.3265
14	-3.026421	1.606080	0.336632
3	2.084871	-1.969040	2.388545
14	-0.924009	2.378305	-0.567314
3	-1.718585	-2.569303	1.301982
3	0.960686	3.805770	0.331071
14	2.757780	-1.890527	-0.174814
3	-2.968695	3.593986	-1.109768
14	-1.173316	-2.036158	-1.205713
3	-4.853207	0.527062	-0.932750
3	1.095911	-1.158374	-2.075634
3	-1.096138	1.876771	1.956225
3	4.093683	-1.543554	-2.133980
3	1.199934	2.146782	-1.922733
14	0.500654	-1.786319	0.445656
3	0.952914	0.674222	0.242483
14	-0.098399	-0.701114	2.457432
3	-1.801646	0.435724	-1.946311
3	-3.310971	-2.613918	-2.238790
14	2.922686	2.234553	0.210017
3	1.797353	1.133334	2.577380
3	-1.194166	-0.005015	0.336373
14	-3.219923	-1.174234	-0.264425
14	3.040024	0.478120	-1.224829
3	-2.871388	-0.224497	2.165532
3	3.993748	0.049417	1.001379
25
30.276487 Kcal/mol 1.312914 eV -2724.895242 H	./AU2-0037.log  30.2213
3	1.701697	2.863544	1.074035
3	-2.703456	-1.087266	-2.327942
3	0.296012	1.683306	2.996540
3	-5.571901	-0.605541	0.499872
3	1.207079	-1.510308	3.111873
14	-4.094667	0.641875	-0.974686
14	2.497151	0.491948	2.147139
3	-1.599808	0.601039	-0.739042
3	4.499217	0.242217	0.470973
3	1.409677	-2.759211	-1.300420
14	2.145396	0.705227	-0.127191
14	-3.201823	-1.119892	0.208066
3	0.025776	0.027930	1.009775
14	-1.037744	-1.935771	-0.577329
14	-0.873520	2.586385	0.888070
3	-2.474889	2.838625	-1.195268
3	-2.927683	1.291878	1.396687
3	0.598407	-0.356304	-2.080438
14	0.401706	2.004795	-0.988314
14	3.173760	-0.725371	-1.662713
3	2.723199	-1.715611	0.743762
3	5.136388	-0.657688	-2.958263
14	0.367798	-2.704880	1.037975
3	-1.899781	-2.278805	1.938462
3	2.482461	1.682048	-2.412018
25
30.495212 Kcal/mol 1.322399 eV -2724.894893 H	./AU2-0094.log  43.2699
3	-1.588211	-1.053037	-2.450874
14	-0.115909	3.043366	-1.209753
14	-2.125808	-2.421949	-0.324058
3	3.979045	1.564328	-1.246501
3	-0.325122	-2.403391	1.607343
14	1.924612	2.961136	-0.566277
3	-1.017692	-4.224977	-1.451045
3	-2.103658	3.699355	0.441913
3	-3.282854	-1.125192	1.579550
3	0.133570	1.951588	1.195452
14	-3.292548	-0.345244	-0.750191
3	1.064422	0.634511	-1.455316
14	0.228148	-2.105736	-1.053724
3	-2.240806	1.770442	-1.508897
14	1.011584	-0.264073	2.565206
3	2.328549	-1.521045	-2.431789
14	1.612303	-0.971468	0.504303
3	2.773228	1.224396	1.174802
3	-0.919316	-0.247486	0.359137
3	2.567330	-3.144257	-0.392577
3	3.476690	-1.109525	2.188751
14	3.744999	-0.785704	-0.384756
3	-4.947478	1.169071	0.181534
3	-1.349651	0.503566	3.043673
14	-2.676248	1.385027	1.040289
25
30.866597 Kcal/mol 1.338504 eV -2724.894301 H	./AU2-0038.log  0.0017
3	-0.165173	0.318078	0.601567
14	-1.210103	-1.710375	1.918236
3	-2.198216	0.240262	3.198481
14	-3.310043	-1.306554	-1.462509
3	4.770914	0.235915	0.973621
3	0.729368	2.785015	0.499060
3	1.233424	-0.902179	-0.984026
3	-3.434646	-2.446053	0.832636
3	3.012058	2.126506	-1.103129
14	2.319422	0.671953	0.844859
3	-2.726751	0.082132	0.574739
14	0.552038	1.563046	-1.675691
14	2.998884	-1.609773	0.603642
3	-3.359781	3.221605	0.641342
14	-1.476951	2.156092	1.704509
14	-1.274571	-1.863343	-0.387978
3	-1.945351	-3.107471	-2.410678
14	3.710992	-0.287096	-1.152637
14	-1.491350	2.185541	-0.640660
3	1.340796	-1.295861	2.371640
3	-1.156337	-0.161197	-2.331173
3	2.153828	0.347735	-3.127373
3	0.694919	-3.091271	0.554017
3	0.777883	1.431145	2.777865
3	-3.545745	1.151349	-1.910187
25
31.036984 Kcal/mol 1.345893 eV -2724.894030 H	./AU2-0097.log  46.9702
14	-2.705618	1.486261	-0.732549
3	0.976571	-2.560880	1.892642
14	1.880015	1.423197	1.164154
14	2.797690	-0.907583	1.150952
3	4.113884	0.930352	-0.014059
14	-1.135318	-2.144604	-1.169911
3	-3.186248	-1.114087	2.871635
3	0.556394	-0.625187	-0.068118
14	-1.393197	-1.732188	1.340405
3	-0.346998	1.614568	-0.089747
3	-2.397343	-3.684441	0.242856
3	0.700877	-0.699742	-2.618032
14	1.954480	1.242419	-1.286898
3	1.358476	-2.925969	-1.285245
3	-4.180660	1.852358	1.202460
3	0.177096	-0.078713	2.430747
14	-1.660255	-0.027494	-2.129546
3	-3.184388	-0.942716	-0.290350
14	2.908288	-0.946418	-1.217028
3	-0.236676	2.623334	2.162227
3	-1.695228	3.868023	-0.417136
14	-2.053742	0.673330	1.552782
3	3.197958	0.541439	2.999259
3	-0.212134	2.066521	-2.535568
3	1.594152	3.489519	-0.287923
25
31.438772 Kcal/mol 1.363316 eV -2724.893390 H	./AU2-0057.log  58.4291
3	1.740585	-2.718208	-0.558591
3	-1.637524	0.048373	0.485892
14	3.326294	0.697429	0.348158
14	0.040348	-0.834969	-1.397357
3	-2.830534	2.433884	-0.293998
3	-0.223814	4.018308	-0.387091
14	0.012201	-1.794753	0.902776
3	-3.020577	1.601893	2.254777
14	2.231822	-1.310015	1.681697
14	-0.767044	2.302187	1.274217
3	0.693787	0.703546	-3.246229
3	1.821551	2.467050	1.559542
3	0.236777	0.103268	2.723939
3	-2.430964	-0.014750	-1.996837
3	4.514772	0.707202	-1.863684
14	-4.185567	0.300152	0.160725
14	-3.722013	-1.715925	-0.341737
14	-0.625662	1.669788	-1.216158
3	4.094298	-1.576636	-0.007071
3	-1.484432	-2.831753	-0.893391
3	0.898971	0.508345	0.387057
14	2.460547	-0.504639	-1.712135
3	-2.364660	-2.011255	1.825203
3	3.787467	0.097237	2.754043
3	1.939971	2.020305	-1.344433
25
31.460346 Kcal/mol 1.364251 eV -2724.893355 H	./AU2-0026.log  51.0682
3	-0.520139	0.930023	-2.369001
3	-3.692316	-1.425564	-0.223314
3	1.743098	3.072007	1.755093
14	2.355475	-1.248383	1.631111
3	0.031788	-1.839188	2.465082
3	-5.008092	1.891014	-0.759038
14	-2.917404	0.658126	-1.307069
14	-3.601455	1.016652	1.005050
3	-1.856442	2.649020	-0.194397
3	3.056030	0.958022	0.592857
3	0.814292	-1.688524	-2.540239
14	-1.320303	-2.459913	0.402189
14	1.997005	0.579868	-1.756042
3	-1.346832	0.137984	0.554068
3	-2.925348	-1.145388	2.223814
14	0.838944	0.647733	1.950139
3	0.592072	-0.764839	-0.167135
3	5.094527	3.226812	0.584377
3	1.199356	-3.272464	0.334166
3	2.649878	2.979295	-1.242143
14	-1.555246	-1.311825	-1.575225
3	4.525388	0.437500	-1.703665
14	0.649356	1.781932	-0.146444
14	2.957743	-1.314189	-0.621527
3	-1.576468	1.554281	2.639297
25
31.884874 Kcal/mol 1.382661 eV -2724.892679 H	./AU2-0079.log  53.5682
3	-1.699480	4.137065	-0.695928
3	2.474527	-2.806579	0.399549
3	2.360047	2.877590	0.346255
3	-1.262642	-4.241819	-0.610348
14	-0.118710	2.352901	-0.142135
3	1.668502	-1.527324	-2.279207
3	-1.397895	1.232995	-2.000398
3	-0.891775	-2.679584	2.138378
3	1.462579	2.231639	-2.222399
14	-2.365564	-2.226175	0.123145
14	-2.553342	2.028044	0.120184
14	0.078881	-2.235231	-0.213896
3	1.167705	0.122343	-0.473371
14	1.046309	-1.169974	1.743653
3	-1.177129	2.595486	2.168313
3	-4.525060	-2.124455	-1.040283
3	-4.595308	1.752065	-1.227878
14	3.783412	-1.054477	-0.918949
3	0.208516	0.023128	3.704499
3	-1.185589	-0.031839	0.937942
14	0.973472	1.357911	1.784130
3	3.172784	0.185933	1.302240
14	-3.148652	-0.141775	-0.835552
3	-1.415295	-1.471493	-2.085056
14	3.511804	1.029815	-1.309646
25
31.903373 Kcal/mol 1.383463 eV -2724.892649 H	./AU2-0073.log  34.3053
3	2.425997	3.182344	-0.098797
3	-4.887674	-0.570279	0.132462
3	3.548406	2.988382	3.040671
3	-3.705473	2.841089	-1.167062
3	4.190353	-0.742580	0.785456
14	-3.017526	0.500034	-0.968533
14	2.931111	1.365625	1.469932
14	-2.650799	-1.199638	0.881483
3	3.096914	0.711768	-1.194362
3	-2.488550	1.334071	1.423591
3	0.364623	1.931189	1.474342
3	-1.800837	-1.722141	-1.576957
14	2.986736	-1.774440	-1.307060
3	-1.111299	0.679594	-2.693789
3	1.543280	0.187582	3.271542
14	-1.364201	2.439214	-0.779423
3	1.506710	-3.433645	-0.294444
3	2.044147	-1.887082	-3.487558
3	1.597493	-0.621292	0.729310
14	-0.787635	-0.509468	2.348784
14	0.762248	-0.832408	-1.585306
3	-0.784781	0.198540	0.014953
14	0.784902	1.628043	-1.241165
3	-1.855071	-2.750637	2.678443
14	-0.434317	-2.115585	0.530329
25
31.990089 Kcal/mol 1.387223 eV -2724.892511 H	./AU2-0070.log  55.6506
3	2.350356	-1.656564	2.119812
3	-5.102770	0.564284	-1.304669
14	3.414313	-1.417090	-0.213615
14	-3.449186	1.836088	-0.078954
3	4.680294	0.383302	-1.337817
3	-1.460139	3.182336	1.243678
3	2.176243	-1.352054	-2.383102
3	-4.403079	0.862929	1.894653
3	1.005197	-2.838020	-0.037210
3	-1.529658	2.911433	-1.351527
14	3.471516	0.462348	1.042296
14	-3.548507	-0.745664	0.131232
3	0.363201	0.907678	-2.206325
3	1.015844	0.917494	2.248236
14	-0.182495	-1.472436	2.117171
3	-1.411457	0.719298	1.004300
3	0.946148	-0.314594	0.016286
14	0.633871	2.371940	-0.008570
14	2.549340	1.435592	-0.973060
3	-2.244996	0.205351	-1.746857
14	-0.324019	-1.609824	-2.038880
3	2.863185	2.898770	1.085721
3	-2.816589	-2.380027	-1.746676
3	-2.629470	-1.814393	2.246825
14	-1.236756	-1.546073	0.076951
25
31.991400 Kcal/mol 1.387280 eV -2724.892509 H	./AU2-0012.log  69.4921
3	-4.547322	-1.775944	-1.895725
3	5.768447	0.236792	0.575231
3	-2.926736	-2.298181	0.689596
14	3.871871	1.563748	-0.164831
14	-2.142792	-1.366565	-1.730912
3	1.832878	3.107322	-0.634240
3	-2.403860	1.204590	-2.082977
3	3.033946	0.400185	2.061162
14	-3.571559	-0.101132	-0.283720
14	3.641973	-0.738876	-0.197442
3	-0.111291	-2.589079	-2.596537
3	2.962195	0.469059	-2.290122
14	-1.314022	-1.318977	2.500031
3	1.448641	0.583033	-0.031926
3	0.011634	0.095936	-2.182639
3	-0.509994	1.542743	1.943477
3	-3.394074	0.239812	2.230930
14	-0.539536	2.261506	-0.662150
3	-0.182657	-2.300006	0.135935
14	0.736594	-0.749487	2.124727
14	-2.667015	1.989035	0.358289
3	2.518122	-2.563384	0.973247
3	-1.112755	-0.049410	0.171543
3	-1.676104	4.231911	0.217014
14	1.832115	-1.653976	-1.361986
25
32.422392 Kcal/mol 1.405970 eV -2724.891822 H	./AU2-0090.log  65.0446
3	-3.589397	-0.012347	1.045237
3	5.024996	-1.377402	-0.361622
3	-1.483787	-1.260241	2.608146
14	3.379183	0.291927	-1.063886
14	-1.926858	1.482427	2.198461
14	2.824079	-1.336147	0.647140
14	-2.407726	-2.267905	0.081683
3	0.272450	-2.466214	0.640279
3	-0.288927	3.447798	-1.021101
3	-0.503744	0.897395	-2.139856
3	0.168080	1.316416	3.597055
3	1.789427	-1.736382	-1.967699
14	-2.185657	1.907061	-0.054420
3	3.203486	1.636186	-3.121817
3	-3.013571	-2.572293	-2.298744
3	1.058027	-0.113019	-0.390709
14	-2.714365	-0.252169	-1.347119
3	2.902763	-1.654620	3.141065
3	-1.039294	-0.254038	0.510230
14	1.888101	2.094893	-1.132828
3	-3.798629	1.812990	-1.876962
14	-0.744004	-1.620303	-1.579845
3	0.266583	1.903212	0.979917
3	2.832835	1.205040	1.225044
14	1.072682	-0.465315	2.129000
25
32.440232 Kcal/mol 1.406743 eV -2724.891794 H	./AU2-0077.log  43.0283
3	-2.816446	-2.552277	-0.591451
3	-1.450615	0.687675	2.665675
3	3.198979	-0.958783	-2.037886
3	4.703905	-0.358932	1.910736
3	-0.861992	-1.647241	-2.254092
3	1.460105	0.034761	2.083132
3	2.985999	2.439765	-1.790105
14	2.904032	-1.292062	0.526632
3	-0.782958	1.550914	-1.641035
3	2.588202	2.609341	1.052626
14	-2.848848	-0.123752	-1.367533
14	-0.023840	1.798807	1.030024
14	3.949810	0.634402	-0.187267
14	-3.143722	-0.635600	1.160315
14	-0.475349	-3.340934	-0.170458
3	-5.073649	-0.209618	-0.256250
14	1.228854	-2.097803	-0.968823
14	-2.419568	1.514290	0.463174
3	1.539078	-3.178536	1.350284
3	-1.477117	-2.541208	2.015652
14	0.892300	3.161297	-0.658112
3	-0.753139	-0.658979	0.245028
3	1.434299	0.538025	-0.684913
3	-1.396556	3.791914	0.328673
3	-3.595224	2.232833	-1.593182
25
32.689994 Kcal/mol 1.417574 eV -2724.891396 H	./AU2-0063.log  25.2464
3	-5.322352	-0.279668	0.783581
3	3.734611	2.897572	1.033439
3	-2.400424	-1.577591	1.350038
3	0.262821	3.527737	1.382272
14	-3.649504	-0.876519	-0.903681
14	1.703692	2.353495	-0.315845
3	-1.608781	-2.137724	-2.040005
3	2.681499	0.687982	-2.001676
3	-0.043511	-3.521714	2.225943
3	1.661616	0.879114	2.526648
14	-3.207924	0.910108	0.510577
14	3.223924	0.594179	0.456514
3	1.691482	-3.545725	-1.250380
3	0.062312	3.924299	-1.399490
3	-1.492226	1.068418	2.290910
14	2.755822	-1.446799	-0.674241
14	0.207799	-2.185684	0.187741
14	-1.319497	2.325282	-0.146266
3	-2.823288	1.272216	-1.989325
3	0.783063	0.185568	0.281050
14	-0.102800	-1.083758	2.366081
3	0.088514	1.294951	-2.118415
3	-1.274759	-0.236009	-0.480382
3	2.308610	-1.651026	1.788325
14	0.750805	-1.187819	-1.991422
25
32.846714 Kcal/mol 1.424370 eV -2724.891146 H	./AU2-0058.log  32.9438
3	2.158396	2.331821	0.536413
3	-1.762666	-3.055634	0.364321
3	2.065460	2.488589	-2.324346
14	-3.481827	-1.318498	-0.920441
14	3.361045	0.729102	-1.158766
3	-1.516835	-2.105873	-2.163702
3	-0.067587	4.258060	0.074115
3	-5.205570	0.288100	-1.751933
14	3.558418	0.064967	1.003995
14	0.307244	-1.964607	-0.228783
14	-0.282566	2.056312	1.284870
3	-3.161279	-1.368309	1.625044
14	2.787096	-1.540586	-0.680757
14	-3.874455	0.574592	0.309951
14	-0.118863	2.102499	-1.148721
14	-0.407939	-1.194412	1.948104
3	1.365826	0.598158	2.758400
3	-1.330626	0.005289	-0.069293
3	1.123590	0.255226	0.251885
3	0.930531	-0.218017	-2.155945
3	1.824253	-3.677377	-1.134689
3	2.018685	-1.948927	1.744289
3	-2.231682	0.935236	2.373113
3	-2.462040	2.615974	0.050211
3	-2.373162	0.887300	-2.088661
25
32.964478 Kcal/mol 1.429477 eV -2724.890958 H	./AU2-0087.log  46.3353
14	2.434513	1.032332	-1.875274
3	-4.976443	1.815577	-0.991847
14	1.472583	2.208198	-0.075176
3	-2.968709	-1.112253	2.450546
3	-0.532071	2.298611	1.419632
14	-0.600485	-1.889340	-1.040761
3	1.695485	-2.886836	-0.489026
3	-5.066713	-2.124569	0.073988
3	-0.291106	0.487591	3.593297
3	-1.354428	0.025308	0.631858
3	4.720625	-2.246101	0.657309
3	1.090894	-0.261001	-0.143853
3	-2.545993	-0.457509	-1.944116
3	-3.291366	1.701722	1.882588
3	1.252421	-1.202205	-2.686426
3	-0.332417	0.945285	-1.702528
14	-2.606718	-2.155702	0.038309
14	2.751129	-1.030453	1.460492
3	0.080055	-1.893986	1.613940
3	3.720547	1.160288	0.434680
14	3.313672	-0.929669	-0.894291
3	-0.658350	3.502648	-0.951412
14	1.636866	0.977142	1.982754
14	-2.570479	1.900507	-0.562554
14	-3.804458	-0.059994	0.141795
25
33.108253 Kcal/mol 1.435712 eV -2724.890729 H	./AU2-0093.log  49.7616
3	5.123090	0.875457	-0.327594
3	-2.801524	-3.012963	-1.730705
3	3.869665	2.494179	-2.768127
14	-3.415336	-0.761589	-1.082935
3	2.447643	2.102704	0.771460
14	-1.121505	-1.130254	-1.936656
3	1.382757	0.017361	2.585360
3	-3.534894	-0.633671	1.535597
14	2.958572	0.733127	-1.461582
14	-1.637409	-1.699195	0.332544
14	3.247897	-0.270639	0.800865
3	-1.893301	1.303521	-2.406307
3	3.208192	-1.746416	-1.282873
3	0.358146	-2.920060	-0.785117
3	0.650477	2.188281	-1.245360
3	-2.390838	2.200215	2.112203
14	-0.097563	1.849410	1.220407
3	-1.650491	0.588797	-0.089611
14	-1.539599	3.044793	-0.159418
3	-3.869613	1.851074	-0.433758
3	0.776789	-0.276672	-0.103116
3	-0.023492	-2.337235	2.298268
3	1.052079	-0.313736	-2.851552
14	-1.164961	-0.032773	2.337707
14	2.190330	-2.243060	0.960762
25
33.427342 Kcal/mol 1.449549 eV -2724.890221 H	./AU2-0042.log  27.0075
3	-1.507906	3.314238	0.921945
3	-1.899354	-3.002173	-0.299538
3	2.262297	1.550290	2.373939
3	2.237698	-2.583647	0.892161
14	0.887675	2.444550	0.520461
14	0.579111	-2.198675	-0.959654
3	-0.592693	0.785202	2.011511
3	2.045608	-2.670372	-2.902277
3	3.682197	-0.313251	1.028143
14	2.741029	-1.080661	-1.182039
14	-2.712744	1.152486	0.556329
3	0.724362	0.075013	-2.315445
3	-5.209069	1.112643	0.338551
14	-0.159090	-1.945232	1.354967
3	1.268524	2.879735	-1.932855
3	-1.444541	-0.680714	-0.713720
14	2.911979	1.579818	-0.447095
3	-2.609482	-1.167969	1.769298
14	-0.787581	1.678637	-0.873178
3	-5.256421	-1.170879	-2.278342
3	1.011018	-0.023546	0.210446
3	3.716450	0.662637	-2.589402
14	1.392015	-0.818121	2.608059
3	-2.973503	1.088198	-1.987031
14	-3.878504	-0.781817	-0.405147
25
34.344471 Kcal/mol 1.489319 eV -2724.888759 H	./AU2-0099.log  58.7808
3	-4.517354	-2.411326	-1.043183
3	3.268390	2.286738	0.996060
14	-2.864386	-0.594078	-1.007185
3	4.201274	0.359194	-0.528217
3	-0.990082	-1.523016	-2.553451
14	3.293848	-0.130401	1.923111
14	-3.551296	-1.505310	1.008342
3	0.886463	1.140397	2.801155
3	-1.573931	-2.878243	0.111616
3	0.483930	2.696528	0.171964
3	-3.651517	1.019352	0.794827
14	3.054068	-1.747734	0.260919
3	-1.070985	-0.421886	0.807596
14	2.216315	1.814310	-1.462938
14	0.311468	0.418937	-1.657564
3	1.315040	-1.788831	2.051513
14	0.679332	-1.837673	-0.505121
3	1.435829	0.302580	0.437067
14	-1.674649	1.508042	-0.695274
3	2.400938	-0.775097	-2.143351
3	2.221172	-3.702395	-0.861909
14	-1.367209	1.925008	1.734830
3	-2.574740	-0.031842	2.953665
3	-0.031518	2.698433	-2.520803
3	-2.257871	3.724274	0.396225
25
34.752082 Kcal/mol 1.506995 eV -2724.888109 H	./AU2-0098.log  50.5275
14	0.586982	-2.120342	-0.616034
14	-2.415646	-0.652699	1.608592
14	3.648916	0.223514	0.863116
3	-1.960882	3.515241	0.086346
3	0.683228	-0.113964	-2.474205
3	5.033922	-1.384001	-0.374697
3	-1.589617	-2.278166	-2.124370
3	1.092629	0.380300	0.195434
3	-1.783630	-2.899082	0.566143
14	-3.567469	-1.082178	-0.615281
14	0.579261	3.024448	0.063571
3	-1.183265	-0.505518	-0.515605
3	-0.848605	1.407611	1.560892
3	-4.757923	0.022988	1.277035
3	2.541787	2.551667	1.368207
3	1.757844	0.032870	2.715877
3	2.367196	-2.021970	1.128191
3	2.622008	1.786405	-1.219548
14	2.786423	-0.834874	-1.227316
14	-0.710222	1.764013	-1.314998
3	5.629677	1.521060	0.685688
14	-0.108465	-1.388368	1.639764
3	2.438817	-3.202845	-1.749426
3	-2.545612	0.589163	-2.508887
14	-2.834974	1.194681	-0.105074
25
35.098605 Kcal/mol 1.522021 eV -2724.887557 H	./AU2-0044.log  39.6500
3	4.930985	-0.279064	0.951877
3	-5.026156	1.609915	0.827862
3	3.254929	2.230436	-1.876747
14	-3.729822	-0.496223	0.816306
14	3.378556	-0.212694	-0.966668
3	-2.026247	0.940459	2.123097
3	1.981846	-2.313183	-1.279471
3	-2.015913	-2.156183	1.682688
3	1.517026	0.142382	-2.758748
14	-3.385229	0.959094	-0.870083
14	2.599307	-0.824470	1.248382
3	-2.803078	-1.660155	-1.304335
3	2.660422	1.636100	0.622959
3	-1.301715	-0.089209	-0.112710
14	0.813609	2.327153	-1.104797
14	0.256108	1.719801	1.270238
14	-0.394284	-1.516754	-2.245086
3	1.104616	3.923019	0.742891
14	-0.457910	-2.490514	-0.239384
3	-1.669291	2.783831	-0.345814
3	0.928779	-0.137691	-0.481600
14	0.186825	-0.624130	1.862670
3	-1.142925	0.957848	-2.489380
3	1.174867	-2.949485	1.646441
3	1.851770	0.768419	3.116952
25
35.261732 Kcal/mol 1.529095 eV -2724.887297 H	./AU2-0082.log  44.6708
3	2.385923	3.482430	2.244201
3	-2.107171	3.806669	0.458418
3	2.599431	-2.731770	2.464258
14	2.775550	2.401248	0.090677
3	1.816740	0.174161	1.042920
3	4.256254	0.289881	1.282045
3	-0.746769	-0.011660	-2.582148
3	1.833536	-3.723172	-0.662447
3	-1.628316	-2.791339	1.048450
14	-2.538871	-1.682400	-1.093055
3	-0.730764	-0.159339	-0.085422
3	3.574178	0.394212	-1.266020
14	-0.390797	-2.438970	-1.151647
3	-0.799009	-0.407262	2.445736
14	-1.005530	2.257596	-1.164764
14	-2.073964	1.493977	1.184277
3	-3.146239	0.817728	-1.179920
14	-3.187471	-0.631955	1.016054
3	1.671992	-1.195886	-1.560260
14	0.777400	-1.958750	0.903216
3	-4.486302	1.261352	1.662841
14	3.231121	-1.891171	0.313004
3	0.983630	3.868134	-0.954203
14	1.173826	1.320960	-1.253451
3	0.303658	2.196703	1.034761
25
35.463627 Kcal/mol 1.537850 eV -2724.886976 H	./AU2-0055.log  67.5709
3	2.739793	3.701866	1.663741
3	-2.770442	-3.164775	0.389837
3	0.676538	-0.300575	2.678575
3	-0.002436	-2.936323	-1.128575
3	0.132390	3.658091	-1.236773
14	-3.698618	-0.891359	0.618683
14	2.162207	2.245796	-0.281704
3	-0.332414	-0.796583	-2.804831
14	2.456516	1.229255	1.736490
14	-1.772949	-1.095049	-0.787592
3	0.055751	2.490732	1.295043
3	-2.447213	-1.406933	2.720172
14	-2.010835	2.818789	-0.193859
14	-0.534294	-1.955396	1.166193
3	3.382098	-1.166572	2.113345
3	-3.434658	0.817348	-1.281054
3	3.374296	0.046311	-0.404686
14	2.040541	-1.559245	-1.822763
3	0.797588	-0.044961	-0.079615
14	1.831779	-2.209212	0.429506
3	-1.561479	0.504591	0.993483
3	-3.769918	1.617051	1.311140
14	-0.918175	1.244742	-1.465250
3	3.631277	-3.217341	-0.995369
3	1.600021	0.999241	-2.433047
25
36.793137 Kcal/mol 1.595503 eV -2724.884857 H	./AU2-0029.log  39.7008
14	-3.039303	-1.232526	-0.268800
3	2.215105	2.243973	-1.233631
3	-3.741809	-1.891445	1.993931
14	4.071483	0.506952	-1.044813
3	-4.540298	0.655625	-0.202318
3	2.755240	-0.942866	-2.599881
14	-2.519085	0.503337	-1.828316
3	3.261390	-1.830770	-0.053157
3	-1.138509	-3.059650	0.141037
3	1.821799	1.733679	2.285217
14	-2.762105	0.288676	1.700898
3	-0.072641	3.755453	0.776748
3	-0.764847	-0.492694	-0.005287
14	3.845905	0.633220	1.093405
3	2.649644	-1.088956	2.553014
3	1.516442	0.164344	0.020110
3	-0.761542	-1.071672	2.519725
14	-0.334103	1.884562	-0.803302
14	1.011880	-2.208052	1.039087
3	-0.036765	0.086310	-2.534870
3	-1.632149	-1.955956	-2.259235
14	-0.588002	1.464271	1.569201
3	-2.564896	2.278566	0.194404
14	0.939385	-2.104934	-1.239631
3	-1.887753	2.650372	-2.611876
25
38.370368 Kcal/mol 1.663899 eV -2724.882343 H	./AU2-0085.log  40.7832
3	2.901492	2.073412	1.911150
3	-2.642479	-2.248784	0.978933
14	3.549844	-0.201556	0.824661
3	-2.368862	1.152405	-1.976252
3	1.977041	-0.898685	2.867399
3	-0.133272	-4.128933	1.372437
3	4.769721	-1.695587	-0.690764
14	-3.535350	0.048762	0.010659
3	3.769264	1.644027	-0.797660
3	-1.761068	0.229004	2.544410
3	-0.258207	3.240074	1.499829
14	-2.459711	-1.513879	-1.486063
14	1.669729	2.988892	-0.074732
14	-0.447212	-2.379976	-0.403555
3	1.975190	-2.206661	0.610656
14	-0.212590	-1.769757	1.927140
3	1.613098	1.576436	-2.234148
3	1.519829	-2.893046	-2.023072
3	1.148421	0.337055	0.584028
3	-1.119365	-0.140659	0.174062
14	-0.317570	2.094213	-0.789351
3	-0.029030	-0.429767	-2.078842
14	2.607790	-0.739102	-1.369428
3	-4.718716	1.928663	0.899970
14	-2.278441	1.999770	0.580210
