103
charge=0, mult=2, Total Energy=-4430.92142 Ha
N	23.32716	18.97303	 0.12432	
N	22.00023	21.33444	 0.13084	
N	25.64277	20.27486	 0.11906	
N	24.31583	22.63625	 0.12689	
C	15.91336	19.17676	 0.14041	
C	15.90341	20.53442	 0.14332	
C	18.32000	14.89521	 0.12649	
C	18.32954	16.32940	 0.12903	
C	17.13440	17.04592	 0.13303	
C	18.38697	19.14576	 0.13415	
C	17.14354	18.43936	 0.13582	
C	18.37277	20.56594	 0.13723	
C	17.12823	21.27895	 0.14184	
C	18.30011	23.41586	 0.14267	
C	17.11270	22.67292	 0.14466	
C	18.31357	24.84204	 0.14443	
C	20.74749	14.83999	 0.12054	
C	19.47462	14.18096	 0.12241	
C	20.78524	16.27379	 0.12336	
C	19.57944	17.02427	 0.12738	
C	20.88786	19.15566	 0.12723	
C	19.62848	18.44771	 0.12931	
C	20.86835	20.59839	 0.13142	
C	19.59084	21.28291	 0.13592	
C	20.74533	23.42852	 0.13539	
C	19.53733	22.70164	 0.13821	
C	20.74490	24.84692	 0.13723	
C	19.49594	25.55785	 0.14181	
C	20.74343	27.66782	 0.14085	
C	19.55845	27.00155	 0.14340	
C	23.18217	14.73034	 0.11298	
C	21.93028	14.10207	 0.11568	
C	23.21506	16.15851	 0.11642	
C	22.03086	16.94169	 0.12207	
C	22.11005	18.38881	 0.12484	
C	23.17359	23.39241	 0.12858	
C	21.94785	22.70326	 0.13057	
C	23.17902	24.79663	 0.13064	
C	21.96746	25.53424	 0.13474	
C	23.23537	27.60872	 0.13382	
C	22.00926	26.97075	 0.13644	
C	25.63369	14.63856	 0.10228	
C	24.40759	14.00060	 0.10617	
C	25.67550	16.07507	 0.10569	
C	24.46395	16.81268	 0.11291	
C	25.69512	18.90606	 0.11275	
C	24.46938	18.21690	 0.11615	
C	25.53293	23.22048	 0.12171	
C	25.61211	24.66761	 0.12320	
C	24.42791	25.45079	 0.12809	
C	25.71268	27.50724	 0.12585	
C	24.46079	26.87897	 0.12946	
C	28.08448	14.60779	 0.09060	
C	26.89951	13.94151	 0.09464	
C	28.14699	16.05147	 0.09386	
C	26.89805	16.76240	 0.10171	
C	28.10563	18.90767	 0.10176	
C	26.89763	18.18080	 0.10557	
C	28.05213	20.32640	 0.10542	
C	26.77463	21.01091	 0.11324	
C	28.01447	23.16160	 0.10935	
C	26.75510	22.45365	 0.11375	
C	28.06351	24.58504	 0.11195	
C	26.85772	25.33552	 0.11852	
C	28.16832	27.42836	 0.11590	
C	26.89547	26.76932	 0.12027	
C	29.32937	16.76729	 0.08988	
C	30.53023	18.93641	 0.08919	
C	29.34283	18.19346	 0.09357	
C	30.51471	20.33038	 0.09228	
C	29.27017	21.04338	 0.10013	
C	30.49939	23.16997	 0.09807	
C	29.25597	22.46356	 0.10272	
C	30.50853	24.56341	 0.10062	
C	29.31340	25.27992	 0.10746	
C	29.32294	26.71411	 0.10990	
C	31.73951	21.07492	 0.08769	
C	31.72957	22.43257	 0.09067	
H	29.02601	14.05203	 0.08475	
H	30.28499	16.23654	 0.08375	
H	31.49094	18.41478	 0.08309	
H	32.68195	20.52156	 0.08187	
H	32.66561	22.99682	 0.08731	
H	31.46081	25.09911	 0.09710	
H	30.29115	27.22106	 0.10657	
H	28.18612	28.52113	 0.11747	
H	25.76674	28.59923	 0.12699	
H	23.27913	28.70103	 0.13494	
H	20.75811	28.76110	 0.14214	
H	18.61691	27.55731	 0.14675	
H	17.35793	25.37279	 0.14783	
H	16.15198	23.19455	 0.14816	
H	14.96097	21.08778	 0.14678	
H	14.97730	18.61252	 0.14152	
H	16.18211	16.51022	 0.13419	
H	17.35178	14.38826	 0.12784	
H	19.45682	13.08818	 0.12036	
H	21.87622	13.01008	 0.11336	
H	24.36382	12.90828	 0.10359	
H	26.88482	12.84823	 0.09204	
H	23.51249	20.57522	-2.44963	
H	24.12269	21.03410	-2.44981	
Co	23.82145	20.80469	 0.10998	
103
charge=0, mult=2, Total Energy=-4430.85817 Ha
N	23.31871	18.95217	 0.04305	
N	21.99924	21.30810	-0.03972	
N	25.62909	20.25560	-0.05283	
N	24.31678	22.62694	-0.46444	
C	15.90364	19.16535	 0.19407	
C	15.89419	20.52125	 0.20102	
C	18.31029	14.88382	 0.18840	
C	18.32221	16.31738	 0.16456	
C	17.12655	17.03645	 0.17537	
C	18.37885	19.13227	 0.12743	
C	17.13471	18.42694	 0.16352	
C	18.36791	20.55181	 0.12362	
C	17.12037	21.26712	 0.17014	
C	18.29804	23.39778	 0.15120	
C	17.10541	22.65583	 0.18716	
C	18.31414	24.81841	 0.17408	
C	20.73823	14.82457	 0.16427	
C	19.46385	14.16811	 0.18845	
C	20.77654	16.25849	 0.13532	
C	19.57078	17.00963	 0.13405	
C	20.87792	19.14178	 0.06203	
C	19.61855	18.43340	 0.10583	
C	20.86002	20.57697	 0.02392	
C	19.58461	21.26385	 0.07674	
C	20.73551	23.41036	 0.02792	
C	19.53286	22.68424	 0.08687	
C	20.74047	24.82130	 0.04963	
C	19.49726	25.53531	 0.13131	
C	20.74320	27.64431	 0.14163	
C	19.55869	26.97737	 0.16819	
C	23.17349	14.71154	 0.14220	
C	21.91857	14.08524	 0.16809	
C	23.20568	16.14249	 0.11286	
C	22.02169	16.92504	 0.10995	
C	22.10028	18.37269	 0.06786	
C	23.13389	23.38841	-0.17821	
C	21.94948	22.68214	-0.06471	
C	23.17185	24.78368	-0.09758	
C	21.96652	25.51666	 0.00931	
C	23.23607	27.58607	 0.06425	
C	22.00668	26.94777	 0.06928	
C	25.62415	14.62960	 0.10974	
C	24.39628	13.98584	 0.14125	
C	25.66343	16.06118	 0.07714	
C	24.45392	16.79652	 0.07987	
C	25.68540	18.89968	-0.00547	
C	24.45969	18.20232	 0.04340	
C	25.58497	23.23385	-0.10735	
C	25.62120	24.65098	-0.03313	
C	24.42603	25.43946	-0.06619	
C	25.71264	27.49783	 0.11425	
C	24.45896	26.85678	 0.02687	
C	28.07430	14.60319	 0.08089	
C	26.88954	13.93484	 0.10775	
C	28.13404	16.04462	 0.05148	
C	26.88950	16.75433	 0.04479	
C	28.10125	18.89491	 0.00294	
C	26.89291	18.16962	 0.00999	
C	28.04492	20.31871	-0.00237	
C	26.77684	20.99717	-0.04208	
C	28.02292	23.15190	 0.06273	
C	26.75908	22.44849	-0.03673	
C	28.06329	24.57541	 0.12065	
C	26.86212	25.32769	 0.09001	
C	28.16741	27.41599	 0.24650	
C	26.89481	26.76281	 0.14907	
C	29.32037	16.76217	 0.03659	
C	30.53405	18.92436	 0.04144	
C	29.33837	18.18167	 0.02214	
C	30.51557	20.31500	 0.06341	
C	29.27060	21.03130	 0.04462	
C	30.50208	23.15565	 0.16250	
C	29.25954	22.44740	 0.08962	
C	30.50546	24.54673	 0.22422	
C	29.31450	25.26928	 0.20808	
C	29.32191	26.69937	 0.27342	
C	31.73965	21.06194	 0.11875	
C	31.73090	22.41870	 0.17049	
H	29.01655	14.04846	 0.08270	
H	30.27399	16.22750	 0.04645	
H	31.49289	18.40017	 0.05636	
H	32.68197	20.50826	 0.12649	
H	32.66708	22.98087	 0.21977	
H	31.45753	25.08032	 0.28518	
H	30.28841	27.20493	 0.34515	
H	28.18639	28.50764	 0.29621	
H	25.75636	28.58813	 0.17335	
H	23.27966	28.67699	 0.11883	
H	20.75886	28.73691	 0.17815	
H	18.61766	27.53093	 0.22487	
H	17.36096	25.35080	 0.23078	
H	16.14747	23.18059	 0.22860	
H	14.95298	21.07585	 0.23018	
H	14.96814	18.60061	 0.21716	
H	16.17464	16.50040	 0.20020	
H	17.34138	14.37852	 0.20838	
H	19.44449	13.07552	 0.20767	
H	21.86326	12.99365	 0.19054	
H	24.35660	12.89377	 0.16516	
H	26.87720	12.84171	 0.13060	
H	23.75852	20.54738	-1.54139	
H	24.35009	22.51551	-1.48979	
Co	23.79549	20.75861	-0.14162	
103
charge=0, mult=2, Total Energy=-4430.83705 Ha
N	23.26968	18.90797	-0.20360	
N	22.00449	21.27464	-0.13376	
N	25.62488	20.31107	-0.10372	
N	24.39644	22.67961	 0.34623	
C	15.89561	19.15767	-0.11294	
C	15.89741	20.51542	-0.07656	
C	18.29304	14.85911	 0.06533	
C	18.29911	16.29203	-0.01785	
C	17.10624	17.01411	-0.08183	
C	18.36509	19.11059	-0.08943	
C	17.11974	18.40867	-0.10174	
C	18.36678	20.53057	-0.04860	
C	17.12766	21.25151	-0.02869	
C	18.32503	23.37189	 0.10841	
C	17.12904	22.64200	 0.04686	
C	18.34150	24.79093	 0.21189	
C	20.71955	14.80471	 0.18579	
C	19.44616	14.14619	 0.16762	
C	20.75093	16.23225	 0.08304	
C	19.54938	16.98324	-0.01681	
C	20.85604	19.10929	-0.12402	
C	19.60038	18.40656	-0.08625	
C	20.85998	20.55383	-0.09939	
C	19.59025	21.23872	-0.01215	
C	20.77971	23.36661	 0.14741	
C	19.56046	22.65503	 0.07169	
C	20.77446	24.78117	 0.25704	
C	19.52645	25.49573	 0.28444	
C	20.76204	27.60677	 0.40549	
C	19.58162	26.93617	 0.37299	
C	23.16021	14.72487	 0.29222	
C	21.91156	14.08569	 0.29454	
C	23.18962	16.14830	 0.17191	
C	21.99363	16.90081	 0.07508	
C	22.06630	18.32874	-0.08785	
C	23.19458	23.33592	 0.25973	
C	21.98807	22.62810	 0.08918	
C	23.20476	24.74448	 0.29273	
C	21.99376	25.47704	 0.30411	
C	23.24698	27.56576	 0.36248	
C	22.02824	26.91379	 0.36121	
C	25.61096	14.66299	 0.36629	
C	24.39140	14.01345	 0.39063	
C	25.64684	16.09635	 0.24443	
C	24.43344	16.82149	 0.14744	
C	25.65411	18.94310	-0.02624	
C	24.42842	18.22145	-0.02421	
C	25.60892	23.25136	 0.17739	
C	25.65531	24.68079	 0.17696	
C	24.45037	25.42424	 0.27593	
C	25.72475	27.49485	 0.22283	
C	24.47631	26.84911	 0.29566	
C	28.05715	14.64245	 0.38804	
C	26.87688	13.97258	 0.44155	
C	28.11261	16.08031	 0.25986	
C	26.86346	16.79137	 0.19587	
C	28.07854	18.92083	 0.04080	
C	26.85856	18.20846	 0.07625	
C	28.04661	20.33536	-0.02460	
C	26.77044	21.01619	-0.04587	
C	28.04175	23.17535	-0.03041	
C	26.78506	22.46968	 0.02920	
C	28.09037	24.59715	-0.01106	
C	26.89088	25.35024	 0.08633	
C	28.18876	27.44233	 0.03001	
C	26.91683	26.78216	 0.11467	
C	29.29814	16.78411	 0.19284	
C	30.50792	18.93471	 0.01199	
C	29.31651	18.20404	 0.08209	
C	30.50692	20.32865	-0.06667	
C	29.26990	21.04704	-0.06280	
C	30.51430	23.17009	-0.15739	
C	29.27206	22.46919	-0.09434	
C	30.52679	24.56842	-0.16345	
C	29.33915	25.29112	-0.08464	
C	29.34070	26.72813	-0.06633	
C	31.73510	21.06358	-0.14343	
C	31.73673	22.42194	-0.19438	
H	29.00254	14.09593	 0.44057	
H	30.25070	16.24937	 0.23027	
H	31.46325	18.40327	 0.02350	
H	32.67322	20.50311	-0.15837	
H	32.67763	22.97510	-0.25145	
H	31.48083	25.09856	-0.21617	
H	30.30481	27.23929	-0.12828	
H	28.20955	28.53493	 0.04714	
H	25.75885	28.58758	 0.23977	
H	23.27749	28.65789	 0.39582	
H	20.77450	28.69841	 0.46269	
H	18.63635	27.48451	 0.40385	
H	17.38877	25.32636	 0.23189	
H	16.17533	23.17600	 0.06860	
H	14.95917	21.07594	-0.07495	
H	14.95408	18.60314	-0.13914	
H	16.15183	16.48210	-0.08933	
H	17.32621	14.34938	 0.05415	
H	19.42322	13.05574	 0.23798	
H	21.86882	12.99635	 0.37820	
H	24.36046	12.92429	 0.47964	
H	26.86523	12.88361	 0.53748	
H	23.74603	21.71307	-2.23943	
H	24.40230	21.66221	 0.45897	
Co	23.55302	20.56160	-1.15944	
103
charge=0, mult=2, Total Energy=-4430.83525 Ha
Co	23.79951	20.81067	-0.21125	
N	23.29784	18.94419	-0.45931	
N	22.00437	21.31505	-0.00990	
N	25.65258	20.26801	-0.47457	
N	24.30364	22.60692	-0.02133	
C	15.90796	19.14896	 0.25908	
C	15.89668	20.50644	 0.21424	
C	18.31666	14.86954	 0.35930	
C	18.32306	16.30107	 0.27725	
C	17.13467	17.02134	 0.30067	
C	18.37667	19.12283	 0.15159	
C	17.13735	18.41505	 0.23659	
C	18.36283	20.54046	 0.11496	
C	17.11859	21.25440	 0.15181	
C	18.28852	23.39244	 0.10833	
C	17.09712	22.64711	 0.13868	
C	18.30820	24.80968	 0.11693	
C	20.74209	14.80656	 0.21745	
C	19.46925	14.15327	 0.33553	
C	20.77373	16.24300	 0.13234	
C	19.57282	16.99554	 0.17002	
C	20.87678	19.12170	-0.01107	
C	19.61422	18.41778	 0.10605	
C	20.85844	20.58016	 0.00519	
C	19.58646	21.25573	 0.06251	
C	20.73668	23.39965	 0.05902	
C	19.52909	22.67629	 0.07492	
C	20.74094	24.81677	 0.07769	
C	19.49939	25.52636	 0.10369	
C	20.74849	27.63359	 0.11363	
C	19.56135	26.96646	 0.11874	
C	23.17316	14.71443	 0.06841	
C	21.92163	14.07450	 0.18613	
C	23.20451	16.13074	-0.05405	
C	22.00842	16.91628	-0.01878	
C	22.04669	18.33676	-0.11306	
C	23.17832	23.36538	 0.01437	
C	21.94226	22.67082	 0.02067	
C	23.18315	24.77426	 0.04771	
C	21.97070	25.50778	 0.07203	
C	23.24232	27.58189	 0.09642	
C	22.01056	26.93733	 0.09282	
C	25.62531	14.62450	 0.04847	
C	24.39653	13.98900	 0.09583	
C	25.66232	16.05401	-0.06222	
C	24.45532	16.77871	-0.14528	
C	25.68493	18.85241	-0.28783	
C	24.49123	18.18132	-0.28144	
C	25.52752	23.20357	-0.01610	
C	25.61247	24.64140	 0.03667	
C	24.42914	25.42946	 0.05341	
C	25.71937	27.49151	 0.10633	
C	24.46293	26.86154	 0.08318	
C	28.07342	14.59373	 0.11433	
C	26.88872	13.92776	 0.11975	
C	28.13491	16.03488	 0.03673	
C	26.89403	16.74638	-0.06791	
C	28.10694	18.88535	-0.07712	
C	26.90232	18.15391	-0.15729	
C	28.05814	20.31562	-0.04611	
C	26.82457	21.02162	-0.13544	
C	28.02206	23.14172	 0.07142	
C	26.76347	22.42925	-0.03696	
C	28.06388	24.56548	 0.11352	
C	26.86014	25.31460	 0.08147	
C	28.17250	27.40316	 0.17121	
C	26.89773	26.74870	 0.11558	
C	29.31720	16.75383	 0.07268	
C	30.53199	18.91218	 0.14681	
C	29.33369	18.17586	 0.03961	
C	30.52029	20.30040	 0.17460	
C	29.27643	21.02026	 0.09562	
C	30.50253	23.14371	 0.22812	
C	29.25864	22.43740	 0.12991	
C	30.50560	24.53337	 0.24895	
C	29.31354	25.25586	 0.19052	
C	29.32627	26.68755	 0.21077	
C	31.74114	21.04778	 0.28274	
C	31.72903	22.40478	 0.30393	
H	29.01467	14.04153	 0.17913	
H	30.26920	16.22298	 0.15644	
H	31.48378	18.38072	 0.22252	
H	32.68180	20.49490	 0.34454	
H	32.66223	22.96863	 0.38218	
H	31.45580	25.06959	 0.31566	
H	30.29402	27.19311	 0.26162	
H	28.19217	28.49583	 0.18958	
H	25.77455	28.58281	 0.13097	
H	23.27941	28.67436	 0.11625	
H	20.76259	28.72692	 0.12732	
H	18.62039	27.52321	 0.13643	
H	17.35620	25.34664	 0.14016	
H	16.13665	23.16789	 0.16563	
H	14.95356	21.05847	 0.23404	
H	14.97325	18.58504	 0.31529	
H	16.18288	16.48880	 0.37389	
H	17.35031	14.36595	 0.44531	
H	19.45212	13.06259	 0.40254	
H	21.88095	12.98544	 0.26669	
H	24.35503	12.90011	 0.18436	
H	26.87141	12.83689	 0.18917	
H	23.23599	19.22061	-1.46480	
H	25.45048	20.45690	-1.48132	
103
charge=0, mult=2, Total Energy=-4430.85788 Ha
N	23.28659	18.96989	-0.20703	
N	21.97797	21.29555	 0.05516	
N	25.65520	20.27054	 0.05019	
N	24.34496	22.59620	-0.21288	
C	15.87970	19.15176	 0.27950	
C	15.86975	20.50760	 0.18976	
C	18.30461	14.86838	 0.43548	
C	18.30304	16.29844	 0.35938	
C	17.10898	17.02033	 0.37397	
C	18.34793	19.12010	 0.19436	
C	17.10763	18.41091	 0.28606	
C	18.33576	20.53549	 0.10803	
C	17.09268	21.25614	 0.10669	
C	18.28157	23.38668	-0.01595	
C	17.08177	22.64596	 0.03936	
C	18.30682	24.80500	-0.05715	
C	20.73259	14.81017	 0.27085	
C	19.46229	14.15548	 0.39327	
C	20.75818	16.24495	 0.21687	
C	19.55232	16.99257	 0.25654	
C	20.84454	19.11988	 0.08664	
C	19.58641	18.41591	 0.18293	
C	20.82451	20.56899	 0.06121	
C	19.56017	21.24558	 0.04093	
C	20.72894	23.39097	-0.06611	
C	19.51769	22.67147	-0.01527	
C	20.74025	24.80374	-0.08758	
C	19.49698	25.51835	-0.08217	
C	20.74927	27.62387	-0.05880	
C	19.56178	26.95953	-0.08259	
C	23.16925	14.72273	 0.06997	
C	21.91791	14.08085	 0.19810	
C	23.19886	16.14384	 0.00689	
C	21.99843	16.92249	 0.08636	
C	22.03123	18.33802	 0.01846	
C	23.14954	23.35886	-0.13436	
C	21.94406	22.65299	-0.05386	
C	23.18306	24.75748	-0.08399	
C	21.97268	25.49556	-0.07358	
C	23.24198	27.57060	 0.01926	
C	22.01316	26.92650	-0.03934	
C	25.61926	14.63965	-0.04589	
C	24.39081	13.99560	 0.02091	
C	25.65956	16.07059	-0.08002	
C	24.44916	16.80866	-0.08276	
C	25.68828	18.91315	-0.05950	
C	24.48240	18.20728	-0.13317	
C	25.60153	23.22822	 0.00487	
C	25.63479	24.64384	 0.07073	
C	24.43387	25.42237	-0.00190	
C	25.71597	27.48555	 0.17974	
C	24.46385	26.84351	 0.06042	
C	28.07031	14.60669	-0.10661	
C	26.88302	13.94233	-0.07434	
C	28.13514	16.04787	-0.10652	
C	26.89185	16.76243	-0.10244	
C	28.11485	18.89477	-0.03967	
C	26.90330	18.17519	-0.08067	
C	28.07269	20.32070	 0.01557	
C	26.80850	20.99726	 0.04524	
C	28.04742	23.15057	 0.15332	
C	26.78861	22.44644	 0.06741	
C	28.08200	24.57401	 0.22451	
C	26.87587	25.32154	 0.19241	
C	28.17292	27.41124	 0.35725	
C	26.90180	26.75636	 0.24474	
C	29.32544	16.76129	-0.09078	
C	30.55114	18.92050	-0.00538	
C	29.35098	18.17963	-0.05021	
C	30.54066	20.31038	 0.06081	
C	29.29756	21.03095	 0.07164	
C	30.52694	23.15582	 0.23716	
C	29.28599	22.44644	 0.15629	
C	30.52619	24.54650	 0.32342	
C	29.33201	25.26831	 0.31711	
C	29.33093	26.69844	 0.39160	
C	31.76417	21.05912	 0.13295	
C	31.75483	22.41504	 0.22141	
H	29.01033	14.04826	-0.12174	
H	30.27593	16.22060	-0.09410	
H	31.50777	18.39169	-0.01125	
H	32.70818	20.50807	 0.12091	
H	32.69264	22.97392	 0.28031	
H	31.47702	25.08209	 0.38895	
H	30.29413	27.20951	 0.47094	
H	28.18984	28.50309	 0.40749	
H	25.75593	28.57690	 0.22545	
H	23.27936	28.66261	 0.05346	
H	20.76457	28.71726	-0.04816	
H	18.62166	27.51794	-0.09073	
H	17.35635	25.34573	-0.05298	
H	16.12516	23.17484	 0.04115	
H	14.92572	21.05873	 0.18502	
H	14.94235	18.59307	 0.34678	
H	16.15864	16.48492	 0.44762	
H	17.34201	14.35747	 0.52260	
H	19.44569	13.06368	 0.44480	
H	21.87819	12.98954	 0.24488	
H	24.35363	12.90359	 0.05536	
H	26.86782	12.84894	-0.06384	
H	23.25412	19.52238	-1.07161	
H	24.37298	22.04137	-1.07610	
Co	23.81769	20.78373	 0.86236	
101
charge=0, mult=2, Total Energy=-4429.75424 Ha
N	23.32124	18.95359	 0.09533	
N	21.99501	21.31406	 0.09958	
N	25.63580	20.25410	 0.08728	
N	24.30958	22.61456	 0.09154	
C	15.90708	19.15798	 0.12411	
C	15.89748	20.51562	 0.12415	
C	18.31283	14.87601	 0.11658	
C	18.32270	16.31017	 0.11580	
C	17.12777	17.02696	 0.12004	
C	18.38073	19.12646	 0.11454	
C	17.13713	18.42037	 0.11953	
C	18.36694	20.54657	 0.11451	
C	17.12249	21.25983	 0.11952	
C	18.29477	23.39643	 0.11526	
C	17.10718	22.65374	 0.11985	
C	18.30847	24.82256	 0.11540	
C	20.74031	14.82049	 0.10698	
C	19.46735	14.16163	 0.11241	
C	20.77843	16.25433	 0.10619	
C	19.57273	17.00482	 0.11060	
C	20.88160	19.13584	 0.10466	
C	19.62196	18.42812	 0.10984	
C	20.86246	20.57825	 0.10445	
C	19.58520	21.26319	 0.10967	
C	20.73982	23.40852	 0.10525	
C	19.53176	22.68193	 0.11008	
C	20.73972	24.82687	 0.10545	
C	19.49099	25.53814	 0.11063	
C	20.73893	27.64778	 0.10538	
C	19.55380	26.98181	 0.11035	
C	23.17485	14.71027	 0.09698	
C	21.92282	14.08226	 0.10242	
C	23.20804	16.13839	 0.09640	
C	22.02416	16.92209	 0.10096	
C	22.10361	18.36919	 0.10017	
C	23.16775	23.37183	 0.09574	
C	21.94222	22.68320	 0.10020	
C	23.17378	24.77600	 0.09564	
C	21.96246	25.51389	 0.10046	
C	23.23082	27.58799	 0.09485	
C	22.00455	26.95037	 0.10012	
C	25.62627	14.61779	 0.08675	
C	24.39999	13.98017	 0.09203	
C	25.66835	16.05426	 0.08641	
C	24.45704	16.79216	 0.09123	
C	25.68860	18.88496	 0.08666	
C	24.46306	18.19633	 0.09113	
C	25.52721	23.19896	 0.08670	
C	25.60665	24.64607	 0.08592	
C	24.42277	25.42976	 0.09048	
C	25.70800	27.48589	 0.08449	
C	24.45596	26.85788	 0.08991	
C	28.07701	14.58635	 0.07650	
C	26.89189	13.92038	 0.08148	
C	28.13983	16.03002	 0.07622	
C	26.89109	16.74129	 0.08141	
C	28.09906	18.88622	 0.07677	
C	26.89099	18.15964	 0.08160	
C	28.04561	20.30497	 0.07718	
C	26.76836	20.98991	 0.08242	
C	28.00885	23.14003	 0.07704	
C	26.74921	22.43232	 0.08222	
C	28.05808	24.56333	 0.07629	
C	26.85239	25.31383	 0.08070	
C	28.16347	27.40652	 0.07450	
C	26.89050	26.74766	 0.07992	
C	29.32235	16.74560	 0.07144	
C	30.52364	18.91442	 0.06699	
C	29.33604	18.17173	 0.07159	
C	30.50832	20.30833	 0.06733	
C	29.26387	21.02159	 0.07235	
C	30.49369	23.14779	 0.06734	
C	29.25009	22.44169	 0.07233	
C	30.50305	24.54119	 0.06685	
C	29.30811	25.25799	 0.07110	
C	29.31799	26.69215	 0.07033	
C	31.73334	21.05254	 0.06270	
C	31.72374	22.41018	 0.06274	
H	29.01843	14.03039	 0.07261	
H	30.27789	16.21469	 0.06750	
H	31.48425	18.39259	 0.06311	
H	32.67559	20.49886	 0.05915	
H	32.65989	22.97424	 0.05922	
H	31.45544	25.07670	 0.06300	
H	30.28630	27.19889	 0.06624	
H	28.18133	28.49929	 0.07387	
H	25.76233	28.57786	 0.08389	
H	23.27495	28.68029	 0.09448	
H	20.75393	28.74105	 0.10526	
H	18.61239	27.53777	 0.11424	
H	17.35292	25.35347	 0.11933	
H	16.14656	23.17556	 0.12372	
H	14.95523	21.06929	 0.12768	
H	14.97092	18.59391	 0.12763	
H	16.17538	16.49146	 0.12389	
H	17.34452	14.36926	 0.12067	
H	19.44949	13.06886	 0.11306	
H	21.86848	12.99029	 0.10302	
H	24.35587	12.88786	 0.09241	
H	26.87688	12.82710	 0.08160	
Co	23.81541	20.78408	 0.09343	
103
charge=0, mult=4, Total Energy=-4430.89631 Ha
N	23.32914	18.96144	 0.12243	
N	21.99133	21.34226	 0.12997	
N	25.65164	20.26699	 0.11709	
N	24.31379	22.64781	 0.12595	
C	15.90750	19.17098	 0.13380	
C	15.89224	20.52858	 0.13828	
C	18.31204	14.89318	 0.12155	
C	18.32580	16.32571	 0.12401	
C	17.13425	17.04581	 0.12660	
C	18.38137	19.14821	 0.13028	
C	17.13847	18.43805	 0.13005	
C	18.36217	20.56334	 0.13470	
C	17.11431	21.27915	 0.13907	
C	18.28993	23.41553	 0.14405	
C	17.09597	22.66890	 0.14389	
C	18.31034	24.82977	 0.14807	
C	20.74045	14.82801	 0.11934	
C	19.46389	14.17442	 0.11946	
C	20.77750	16.26609	 0.12173	
C	19.57862	17.01822	 0.12406	
C	20.88422	19.15363	 0.12589	
C	19.62732	18.44706	 0.12652	
C	20.85470	20.59801	 0.13041	
C	19.58358	21.27966	 0.13495	
C	20.73810	23.42435	 0.13855	
C	19.53097	22.69924	 0.13938	
C	20.74267	24.83988	 0.14187	
C	19.50475	25.54943	 0.14688	
C	20.75224	27.65586	 0.14734	
C	19.56403	26.98778	 0.14990	
C	23.17662	14.72182	 0.11519	
C	21.91818	14.08991	 0.11653	
C	23.20970	16.15434	 0.11779	
C	22.02430	16.93720	 0.12147	
C	22.10259	18.37737	 0.12373	
C	23.18554	23.39101	 0.13120	
C	21.94281	22.69236	 0.13325	
C	23.18632	24.80060	 0.13374	
C	21.97459	25.53245	 0.13933	
C	23.24748	27.60504	 0.13747	
C	22.01183	26.95881	 0.14152	
C	25.63112	14.65045	 0.10745	
C	24.39546	14.00421	 0.11056	
C	25.66835	16.07680	 0.10987	
C	24.45663	16.80866	 0.11556	
C	25.70013	18.91690	 0.11429	
C	24.45740	18.21825	 0.11790	
C	25.54033	23.23188	 0.12073	
C	25.61862	24.67206	 0.12231	
C	24.43324	25.45492	 0.12926	
C	25.72474	27.51936	 0.12543	
C	24.46631	26.88743	 0.13094	
C	28.07890	14.62148	 0.09690	
C	26.89070	13.95339	 0.10122	
C	28.13818	16.05983	 0.09848	
C	26.90027	16.76938	 0.10555	
C	28.11195	18.91003	 0.10223	
C	26.90484	18.18491	 0.10767	
C	28.05934	20.32961	 0.10401	
C	26.78824	21.01125	 0.11171	
C	28.01556	23.16221	 0.10634	
C	26.75868	22.45564	 0.11223	
C	28.06426	24.59106	 0.10822	
C	26.86540	25.34318	 0.11620	
C	28.17899	27.43486	 0.11172	
C	26.90245	26.78126	 0.11799	
C	29.33257	16.77949	 0.09316	
C	30.54691	18.94038	 0.08854	
C	29.35298	18.19374	 0.09456	
C	30.52857	20.33013	 0.08980	
C	29.28073	21.04594	 0.09755	
C	30.50438	23.17125	 0.09259	
C	29.26150	22.46108	 0.09884	
C	30.50859	24.56349	 0.09426	
C	29.31706	25.28358	 0.10205	
C	29.33081	26.71611	 0.10413	
C	31.75061	21.08072	 0.08348	
C	31.73534	22.43833	 0.08488	
H	29.02013	14.06529	 0.09190	
H	30.28397	16.24119	 0.08753	
H	31.50640	18.41726	 0.08264	
H	32.69521	20.53110	 0.07761	
H	32.66948	23.00599	 0.08018	
H	31.46121	25.09936	 0.08954	
H	30.30093	27.21968	 0.09940	
H	28.20101	28.52755	 0.11320	
H	25.77694	28.61104	 0.12664	
H	23.28255	28.69768	 0.13890	
H	20.76637	28.74911	 0.14944	
H	18.62279	27.54397	 0.15405	
H	17.35894	25.36808	 0.15171	
H	16.13648	23.19202	 0.14725	
H	14.94764	21.07822	 0.14132	
H	14.97333	18.60333	 0.13324	
H	16.18161	16.50995	 0.12640	
H	17.34191	14.38962	 0.12150	
H	19.44186	13.08173	 0.11767	
H	21.86597	12.99822	 0.11465	
H	24.36039	12.91157	 0.10863	
H	26.87657	12.86015	 0.09968	
H	23.51255	20.57745	-2.43236	
H	24.12494	21.03421	-2.43234	
Co	23.82142	20.80466	 0.11314	
103
charge=0, mult=4, Total Energy=-4430.81795 Ha
N	23.32747	18.95948	 0.09179	
N	21.98780	21.31573	-0.06771	
N	25.62713	20.25773	-0.03797	
N	24.32194	22.63395	-0.50402	
C	15.90401	19.15234	 0.17582	
C	15.89325	20.51276	 0.19108	
C	18.30019	14.87217	 0.15686	
C	18.31124	16.30341	 0.13947	
C	17.12469	17.02334	 0.14805	
C	18.37353	19.12964	 0.11460	
C	17.13056	18.42001	 0.14353	
C	18.35966	20.54401	 0.11750	
C	17.11458	21.26052	 0.16609	
C	18.29325	23.39861	 0.15558	
C	17.09826	22.65284	 0.18984	
C	18.31365	24.81462	 0.18752	
C	20.73056	14.81131	 0.15053	
C	19.45416	14.15609	 0.16235	
C	20.76604	16.25269	 0.12537	
C	19.57081	16.99906	 0.11908	
C	20.87482	19.13339	 0.06238	
C	19.61823	18.42792	 0.09574	
C	20.84838	20.58137	 0.01463	
C	19.58266	21.25963	 0.07076	
C	20.73239	23.41012	 0.02347	
C	19.53032	22.68442	 0.08385	
C	20.74114	24.82444	 0.05761	
C	19.50178	25.53477	 0.14827	
C	20.75101	27.64183	 0.17381	
C	19.56442	26.97330	 0.19751	
C	23.17028	14.71371	 0.15272	
C	21.90601	14.07467	 0.16370	
C	23.20345	16.14465	 0.12855	
C	22.01625	16.93157	 0.11258	
C	22.08881	18.36227	 0.08157	
C	23.13771	23.38977	-0.19369	
C	21.94481	22.67982	-0.08429	
C	23.17495	24.78340	-0.09575	
C	21.97058	25.51975	 0.02133	
C	23.24548	27.59168	 0.08813	
C	22.01228	26.94857	 0.09251	
C	25.62672	14.64620	 0.13879	
C	24.37934	13.99694	 0.16055	
C	25.65777	16.06600	 0.11056	
C	24.44571	16.79783	 0.11050	
C	25.69052	18.90433	 0.03138	
C	24.45235	18.20741	 0.08720	
C	25.58487	23.23489	-0.12191	
C	25.62369	24.65052	-0.03392	
C	24.42816	25.44145	-0.06209	
C	25.71951	27.49556	 0.12667	
C	24.46105	26.86125	 0.04075	
C	28.06930	14.61873	 0.11551	
C	26.87689	13.94756	 0.14143	
C	28.12038	16.05001	 0.08352	
C	26.89225	16.76075	 0.08062	
C	28.10165	18.90065	 0.01696	
C	26.89483	18.17926	 0.04186	
C	28.04540	20.32351	-0.00470	
C	26.78742	21.00197	-0.04436	
C	28.02685	23.15063	 0.04688	
C	26.76740	22.44700	-0.05092	
C	28.06701	24.57389	 0.10837	
C	26.86603	25.32430	 0.08889	
C	28.17254	27.41274	 0.24398	
C	26.89969	26.75933	 0.15276	
C	29.32536	16.77781	 0.05809	
C	30.54195	18.92903	 0.03406	
C	29.33919	18.18551	 0.03191	
C	30.52511	20.32013	 0.04507	
C	29.27912	21.03637	 0.02944	
C	30.51238	23.15706	 0.13304	
C	29.26759	22.44718	 0.06874	
C	30.51303	24.54773	 0.19528	
C	29.31967	25.26756	 0.18953	
C	29.32814	26.69747	 0.26005	
C	31.74943	21.06435	 0.08718	
C	31.74053	22.42255	 0.13380	
H	29.01105	14.06398	 0.11816	
H	30.27618	16.23887	 0.06536	
H	31.49891	18.40180	 0.04493	
H	32.69114	20.50996	 0.09057	
H	32.67657	22.98536	 0.17440	
H	31.46391	25.08378	 0.25014	
H	30.29488	27.20296	 0.32640	
H	28.19118	28.50428	 0.29670	
H	25.76746	28.58562	 0.19107	
H	23.28890	28.68200	 0.15116	
H	20.76500	28.73424	 0.22008	
H	18.62446	27.52834	 0.26148	
H	17.36222	25.34981	 0.24976	
H	16.13984	23.17613	 0.23486	
H	14.94972	21.06361	 0.22208	
H	14.96797	18.58804	 0.19420	
H	16.17065	16.49014	 0.16623	
H	17.33119	14.36647	 0.16837	
H	19.43493	13.06348	 0.17808	
H	21.85799	12.98318	 0.18227	
H	24.34605	12.90448	 0.18062	
H	26.86309	12.85478	 0.16446	
H	23.75149	20.52992	-1.54326	
H	24.36239	22.53594	-1.52847	
Co	23.79949	20.76595	-0.13840	
103
charge=0, mult=4, Total Energy=-4430.86558 Ha
N	23.27956	18.91140	-0.21240	
N	21.99729	21.29213	-0.06870	
N	25.63188	20.30829	-0.06630	
N	24.38236	22.67374	 0.30747	
C	15.89680	19.16238	-0.06523	
C	15.89511	20.51913	-0.00166	
C	18.29442	14.86462	-0.00714	
C	18.30176	16.29927	-0.05779	
C	17.10928	17.02160	-0.09477	
C	18.36731	19.11885	-0.06380	
C	17.12257	18.41661	-0.08161	
C	18.36428	20.53831	 0.00542	
C	17.12395	21.25658	 0.04788	
C	18.31506	23.37979	 0.19773	
C	17.12130	22.64677	 0.14134	
C	18.33252	24.79998	 0.29878	
C	20.72056	14.80643	 0.10454	
C	19.44677	14.14876	 0.07568	
C	20.75314	16.23632	 0.02773	
C	19.55267	16.99092	-0.04972	
C	20.86204	19.11954	-0.11513	
C	19.60435	18.41598	-0.08555	
C	20.85927	20.56740	-0.05466	
C	19.58582	21.24771	 0.04634	
C	20.76613	23.38003	 0.21300	
C	19.55089	22.66361	 0.14811	
C	20.76503	24.79453	 0.30554	
C	19.51735	25.50840	 0.34593	
C	20.75873	27.61911	 0.41305	
C	19.57651	26.94991	 0.41537	
C	23.16039	14.72347	 0.22159	
C	21.91088	14.08484	 0.20470	
C	23.19130	16.14775	 0.12023	
C	21.99602	16.90408	 0.02877	
C	22.07092	18.33566	-0.10661	
C	23.18248	23.34901	 0.26605	
C	21.97225	22.64194	 0.14488	
C	23.19800	24.75452	 0.28387	
C	21.98678	25.48829	 0.31547	
C	23.24435	27.57383	 0.31264	
C	22.02407	26.92508	 0.34989	
C	25.61052	14.65847	 0.33466	
C	24.38971	14.01000	 0.32802	
C	25.64843	16.09277	 0.23112	
C	24.43688	16.81836	 0.12029	
C	25.65945	18.94054	-0.00220	
C	24.43237	18.21993	-0.03200	
C	25.60389	23.25015	 0.14519	
C	25.64739	24.67963	 0.12770	
C	24.44495	25.42965	 0.23039	
C	25.71968	27.49738	 0.13320	
C	24.47150	26.85360	 0.23177	
C	28.05611	14.63836	 0.40813	
C	26.87507	13.96757	 0.42781	
C	28.11422	16.07774	 0.29760	
C	26.86620	16.78845	 0.21574	
C	28.08182	18.92011	 0.09922	
C	26.86281	18.20617	 0.11164	
C	28.04984	20.33463	 0.02840	
C	26.77399	21.01394	-0.01045	
C	28.03942	23.17560	-0.03152	
C	26.78181	22.47078	 0.03180	
C	28.08490	24.59684	-0.04738	
C	26.88375	25.34896	 0.02733	
C	28.18105	27.44169	-0.06947	
C	26.90970	26.78190	 0.02998	
C	29.30049	16.78326	 0.26126	
C	30.51093	18.93668	 0.10383	
C	29.32002	18.20394	 0.15779	
C	30.50918	20.33051	 0.01329	
C	29.27175	21.04730	-0.00643	
C	30.51240	23.16974	-0.13144	
C	29.27096	22.46898	-0.06514	
C	30.52257	24.56805	-0.17440	
C	29.33424	25.29080	-0.12743	
C	29.33424	26.72774	-0.14580	
C	31.73685	21.06632	-0.05952	
C	31.73642	22.42366	-0.13672	
H	29.00016	14.09102	 0.47446	
H	30.25259	16.24886	 0.31237	
H	31.46696	18.40707	 0.13077	
H	32.67618	20.50774	-0.05316	
H	32.67687	22.97754	-0.19364	
H	31.47655	25.09791	-0.23106	
H	30.29789	27.23853	-0.21683	
H	28.19970	28.53441	-0.07716	
H	25.75495	28.59017	 0.13210	
H	23.27820	28.66624	 0.32883	
H	20.77288	28.71147	 0.45462	
H	18.63331	27.50099	 0.45858	
H	17.37934	25.33421	 0.32919	
H	16.16561	23.17659	 0.17554	
H	14.95556	21.07703	 0.01939	
H	14.95665	18.60569	-0.09401	
H	16.15473	16.48998	-0.10680	
H	17.32683	14.35661	-0.02517	
H	19.42348	13.05712	 0.12372	
H	21.86686	12.99437	 0.27128	
H	24.35646	12.91980	 0.40266	
H	26.86213	12.87750	 0.51020	
H	23.86668	21.29506	-2.66873	
H	24.39251	21.68615	 0.57621	
Co	23.63325	20.62109	-1.18317	
103
charge=0, mult=4, Total Energy=-4430.84402 Ha
Co	23.81220	20.78771	-0.23710	
N	23.28313	18.92628	-0.62802	
N	21.99156	21.31017	-0.06227	
N	25.67301	20.27206	-0.63723	
N	24.31425	22.61586	-0.08267	
C	15.90627	19.15646	 0.36253	
C	15.89468	20.51245	 0.28928	
C	18.32329	14.87895	 0.46927	
C	18.32557	16.30674	 0.36953	
C	17.13414	17.02893	 0.41383	
C	18.37288	19.12558	 0.20078	
C	17.13456	18.41847	 0.32711	
C	18.35888	20.54161	 0.13744	
C	17.11577	21.25910	 0.18524	
C	18.29178	23.39264	 0.08238	
C	17.09827	22.65034	 0.14555	
C	18.30840	24.81448	 0.07516	
C	20.74473	14.81303	 0.25650	
C	19.47784	14.16301	 0.41934	
C	20.77321	16.24529	 0.15649	
C	19.57216	16.99823	 0.21948	
C	20.86653	19.12415	-0.02748	
C	19.60983	18.42132	 0.13618	
C	20.84645	20.57320	-0.02177	
C	19.58119	21.25351	 0.04803	
C	20.73774	23.40324	 0.00174	
C	19.52772	22.67884	 0.03927	
C	20.74003	24.82026	 0.01504	
C	19.49551	25.53034	 0.04666	
C	20.74465	27.63912	 0.05273	
C	19.55851	26.97251	 0.05727	
C	23.17129	14.71678	 0.03925	
C	21.92656	14.07640	 0.19622	
C	23.20290	16.13261	-0.10397	
C	22.00515	16.92206	-0.04534	
C	22.03840	18.33139	-0.16156	
C	23.17210	23.36708	-0.04553	
C	21.94406	22.67675	-0.03630	
C	23.17939	24.77532	-0.01118	
C	21.96805	25.51038	 0.00931	
C	23.23809	27.58436	 0.05627	
C	22.00908	26.94276	 0.03658	
C	25.62452	14.62863	-0.00432	
C	24.39665	13.99349	 0.05638	
C	25.66042	16.05804	-0.12249	
C	24.45078	16.77921	-0.21171	
C	25.68266	18.85407	-0.37524	
C	24.49047	18.18336	-0.36997	
C	25.53960	23.21060	-0.04667	
C	25.61722	24.64514	 0.02081	
C	24.42770	25.43216	 0.01662	
C	25.71620	27.49237	 0.11537	
C	24.46117	26.85905	 0.05814	
C	28.07168	14.59645	 0.05947	
C	26.88730	13.93061	 0.06566	
C	28.13164	16.03772	-0.01740	
C	26.89125	16.75010	-0.12858	
C	28.10573	18.88779	-0.12750	
C	26.90368	18.15811	-0.22331	
C	28.05450	20.32151	-0.07276	
C	26.83279	21.02619	-0.18274	
C	28.02157	23.14766	 0.10070	
C	26.76668	22.43982	-0.05463	
C	28.06395	24.57045	 0.16271	
C	26.86148	25.31887	 0.10416	
C	28.16891	27.40823	 0.24888	
C	26.89556	26.75378	 0.15061	
C	29.31325	16.75616	 0.03064	
C	30.52807	18.90918	 0.15321	
C	29.33255	18.17879	 0.00812	
C	30.51372	20.30172	 0.21072	
C	29.27480	21.02210	 0.11814	
C	30.49691	23.14474	 0.32026	
C	29.25699	22.43962	 0.17849	
C	30.50007	24.53792	 0.36340	
C	29.31262	25.26025	 0.28225	
C	29.32136	26.69308	 0.31683	
C	31.72901	21.04579	 0.36376	
C	31.71829	22.40422	 0.41307	
H	29.01339	14.04513	 0.12532	
H	30.26366	16.22366	 0.12361	
H	31.47788	18.37632	 0.24144	
H	32.66847	20.49195	 0.43718	
H	32.65065	22.96370	 0.52596	
H	31.44921	25.07096	 0.46300	
H	30.28651	27.19944	 0.40066	
H	28.18753	28.50079	 0.27716	
H	25.76721	28.58373	 0.15051	
H	23.27767	28.67665	 0.08347	
H	20.75873	28.73250	 0.06677	
H	18.61751	27.52929	 0.07484	
H	17.35524	25.34919	 0.10480	
H	16.13983	23.17462	 0.18171	
H	14.95221	21.06538	 0.31799	
H	14.97212	18.59554	 0.45076	
H	16.18548	16.49606	 0.51888	
H	17.36105	14.37417	 0.58894	
H	19.46224	13.07297	 0.49879	
H	21.88838	12.98847	 0.29034	
H	24.35766	12.90525	 0.15515	
H	26.86911	12.83984	 0.13677	
H	23.18344	18.99757	-1.65291	
H	25.65673	20.38977	-1.66277	
103
charge=0, mult=4, Total Energy=-4430.85154 Ha
N	23.27907	18.94123	-0.15225	
N	21.98013	21.29030	 0.08619	
N	25.65326	20.27610	 0.07914	
N	24.35328	22.62619	-0.15871	
C	15.87463	19.14962	 0.21212	
C	15.86568	20.50338	 0.11575	
C	18.29529	14.86399	 0.43642	
C	18.29405	16.29513	 0.34741	
C	17.10184	17.01816	 0.33866	
C	18.34491	19.11459	 0.16386	
C	17.10237	18.40737	 0.24144	
C	18.33648	20.53170	 0.07243	
C	17.09123	21.25360	 0.04957	
C	18.28281	23.38193	-0.05616	
C	17.08070	22.63916	-0.02006	
C	18.30855	24.79666	-0.09501	
C	20.72687	14.80041	 0.30400	
C	19.45017	14.14883	 0.41680	
C	20.74971	16.23653	 0.23982	
C	19.54427	16.98625	 0.25653	
C	20.84265	19.11421	 0.09189	
C	19.58068	18.40870	 0.17307	
C	20.82759	20.56297	 0.06953	
C	19.55963	21.24192	 0.02503	
C	20.73369	23.38574	-0.06614	
C	19.51926	22.66577	-0.03423	
C	20.74253	24.79660	-0.08422	
C	19.50219	25.50992	-0.09676	
C	20.75247	27.61616	-0.04251	
C	19.56607	26.94993	-0.08903	
C	23.16586	14.71876	 0.12287	
C	21.90970	14.07614	 0.24803	
C	23.19315	16.14132	 0.05505	
C	21.98920	16.91040	 0.12098	
C	22.02475	18.32985	 0.03952	
C	23.15844	23.35783	-0.10855	
C	21.94860	22.64568	-0.03522	
C	23.18589	24.75947	-0.04480	
C	21.97669	25.49296	-0.04758	
C	23.24428	27.56733	 0.06773	
C	22.01586	26.92056	-0.00739	
C	25.61697	14.64586	-0.01366	
C	24.38913	13.99937	 0.06962	
C	25.65598	16.07354	-0.05390	
C	24.44668	16.80688	-0.04347	
C	25.68404	18.92025	-0.04154	
C	24.47386	18.20848	-0.10693	
C	25.60802	23.23645	 0.02537	
C	25.64429	24.65640	 0.10558	
C	24.43992	25.42509	 0.04635	
C	25.72475	27.49019	 0.22972	
C	24.46754	26.84784	 0.11331	
C	28.06618	14.61622	-0.11260	
C	26.88011	13.95015	-0.05748	
C	28.13013	16.05629	-0.12102	
C	26.88981	16.76969	-0.09911	
C	28.11320	18.90056	-0.05945	
C	26.89871	18.18047	-0.08118	
C	28.07313	20.32426	-0.00135	
C	26.80498	21.00322	 0.05220	
C	28.05298	23.15783	 0.14293	
C	26.79046	22.45222	 0.07164	
C	28.09003	24.58024	 0.22453	
C	26.88447	25.32994	 0.21561	
C	28.18534	27.41795	 0.38111	
C	26.90787	26.76611	 0.27817	
C	29.32360	16.76952	-0.12881	
C	30.55147	18.92736	-0.06536	
C	29.34944	18.18442	-0.09102	
C	30.54138	20.31307	 0.00309	
C	29.29627	21.03468	 0.03536	
C	30.53160	23.15918	 0.19234	
C	29.28860	22.45207	 0.12526	
C	30.53291	24.54859	 0.28825	
C	29.34081	25.27147	 0.30539	
C	29.34026	26.70287	 0.39302	
C	31.76746	21.06324	 0.05858	
C	31.75922	22.41706	 0.15386	
H	29.00636	14.05844	-0.14022	
H	30.27316	16.22769	-0.14692	
H	31.50738	18.39773	-0.08582	
H	32.71062	20.51142	 0.02933	
H	32.69781	22.97595	 0.20130	
H	31.48554	25.08248	 0.34393	
H	30.30544	27.21186	 0.46410	
H	28.20542	28.50927	 0.44094	
H	25.76179	28.58142	 0.27901	
H	23.27691	28.65935	 0.10568	
H	20.76583	28.70954	-0.02686	
H	18.62567	27.50766	-0.10985	
H	17.35898	25.33868	-0.10579	
H	16.12479	23.16902	-0.03299	
H	14.92227	21.05513	 0.09373	
H	14.93635	18.59093	 0.26769	
H	16.14965	16.48435	 0.40229	
H	17.33070	14.35498	 0.51516	
H	19.43044	13.05756	 0.47793	
H	21.87309	12.98496	 0.29843	
H	24.35673	12.90735	 0.10800	
H	26.86675	12.85677	-0.04171	
H	23.25049	19.60172	-0.93932	
H	24.37792	21.95908	-0.94022	
Co	23.81711	20.78276	 0.94536	
101
charge=0, mult=4, Total Energy=-4429.71820 Ha
N	23.32128	18.95167	 0.09552	
N	21.99291	21.31524	 0.10007	
N	25.63790	20.25292	 0.08678	
N	24.30953	22.61648	 0.09133	
C	15.90084	19.15230	 0.12331	
C	15.88740	20.50983	 0.12345	
C	18.30483	14.87370	 0.11680	
C	18.31819	16.30612	 0.11587	
C	17.12687	17.02645	 0.11971	
C	18.37450	19.12795	 0.11455	
C	17.13126	18.41862	 0.11916	
C	18.35787	20.54278	 0.11461	
C	17.11038	21.25903	 0.11936	
C	18.28816	23.39288	 0.11564	
C	17.09313	22.64842	 0.11989	
C	18.30895	24.80704	 0.11586	
C	20.73340	14.81083	 0.10755	
C	19.45731	14.15618	 0.11291	
C	20.77054	16.24881	 0.10668	
C	19.57076	16.99887	 0.11089	
C	20.87637	19.13300	 0.10507	
C	19.61900	18.42654	 0.11011	
C	20.85069	20.57427	 0.10489	
C	19.58059	21.25724	 0.11006	
C	20.73641	23.39968	 0.10580	
C	19.52838	22.67616	 0.11058	
C	20.74071	24.81500	 0.10590	
C	19.50323	25.52569	 0.11106	
C	20.75005	27.63149	 0.10554	
C	19.56189	26.96387	 0.11072	
C	23.16843	14.70673	 0.09748	
C	21.91102	14.07332	 0.10309	
C	23.20140	16.13877	 0.09679	
C	22.01675	16.92155	 0.10142	
C	22.09415	18.36155	 0.10057	
C	23.18024	23.36465	 0.09576	
C	21.94162	22.66882	 0.10063	
C	23.18304	24.77409	 0.09557	
C	21.97203	25.50675	 0.10060	
C	23.24383	27.57932	 0.09453	
C	22.00878	26.93331	 0.10014	
C	25.62203	14.63485	 0.08674	
C	24.38699	13.98884	 0.09239	
C	25.65879	16.06140	 0.08626	
C	24.44777	16.79406	 0.09130	
C	25.68919	18.89933	 0.08621	
C	24.45057	18.20350	 0.09110	
C	25.53666	23.20660	 0.08632	
C	25.61406	24.64660	 0.08549	
C	24.42941	25.42939	 0.09012	
C	25.71979	27.49483	 0.08389	
C	24.46239	26.86142	 0.08946	
C	28.06892	14.60429	 0.07609	
C	26.88076	13.93667	 0.08131	
C	28.12758	16.04247	 0.07574	
C	26.89010	16.75316	 0.08092	
C	28.10243	18.89200	 0.07622	
C	26.89440	18.16848	 0.08102	
C	28.05023	20.31091	 0.07676	
C	26.78013	20.99389	 0.08195	
C	28.01182	23.14162	 0.07677	
C	26.75444	22.43516	 0.08179	
C	28.06005	24.56928	 0.07604	
C	26.86028	25.31934	 0.08026	
C	28.17351	27.41197	 0.07411	
C	26.89742	26.75733	 0.07944	
C	29.32186	16.76111	 0.07091	
C	30.53768	18.91973	 0.06687	
C	29.34265	18.17528	 0.07114	
C	30.52044	20.30912	 0.06743	
C	29.27294	21.02538	 0.07220	
C	30.49956	23.14954	 0.06771	
C	29.25632	22.44021	 0.07231	
C	30.50394	24.54170	 0.06721	
C	29.31262	25.26203	 0.07108	
C	29.32599	26.69446	 0.07021	
C	31.74341	21.05832	 0.06334	
C	31.72997	22.41585	 0.06352	
H	29.01035	14.04853	 0.07210	
H	30.27306	16.22251	 0.06704	
H	31.49630	18.39512	 0.06320	
H	32.68715	20.50725	 0.06010	
H	32.66467	22.98256	 0.06041	
H	31.45666	25.07740	 0.06364	
H	30.29576	27.19864	 0.06627	
H	28.19423	28.50466	 0.07339	
H	25.77078	28.58652	 0.08325	
H	23.27916	28.67192	 0.09409	
H	20.76529	28.72467	 0.10535	
H	18.62047	27.51962	 0.11469	
H	17.35775	25.34564	 0.11971	
H	16.13452	23.17303	 0.12354	
H	14.94366	21.06090	 0.12666	
H	14.96614	18.58560	 0.12642	
H	16.17416	16.49076	 0.12329	
H	17.33506	14.36952	 0.12076	
H	19.43658	13.06350	 0.11367	
H	21.86004	12.98164	 0.10376	
H	24.35165	12.89624	 0.09284	
H	26.86552	12.84349	 0.08151	
Co	23.81541	20.78408	 0.09343	
103
charge=2, mult=2, Total Energy=-4430.58824 Ha
N	23.33028	18.95344	 0.12973	
N	21.98538	21.34747	 0.14447	
N	25.65777	20.26183	 0.13315	
N	24.31270	22.65585	 0.13300	
C	15.91731	19.17488	 0.12052	
C	15.89874	20.53201	 0.17178	
C	18.32095	14.90200	-0.02347	
C	18.34083	16.33352	 0.02091	
C	17.14965	17.05585	 0.03816	
C	18.39169	19.15726	 0.11380	
C	17.15135	18.44811	 0.08995	
C	18.36793	20.56736	 0.16015	
C	17.11926	21.27997	 0.19022	
C	18.29468	23.41417	 0.23421	
C	17.10368	22.67078	 0.23122	
C	18.31810	24.82876	 0.25744	
C	20.74477	14.83235	 0.02081	
C	19.47126	14.17988	-0.02263	
C	20.78438	16.26935	 0.05308	
C	19.59169	17.02352	 0.05384	
C	20.88977	19.15697	 0.11389	
C	19.64108	18.45528	 0.09357	
C	20.85683	20.60374	 0.14365	
C	19.58660	21.28453	 0.17081	
C	20.73978	23.42237	 0.19612	
C	19.53619	22.69777	 0.20328	
C	20.74783	24.83717	 0.20932	
C	19.51000	25.54937	 0.24110	
C	20.75230	27.65607	 0.21485	
C	19.56539	26.98805	 0.24737	
C	23.17854	14.72578	 0.08088	
C	21.92493	14.09520	 0.03611	
C	23.21133	16.15893	 0.10193	
C	22.03023	16.93717	 0.08850	
C	22.10848	18.37621	 0.11041	
C	23.19168	23.39198	 0.15316	
C	21.93948	22.68770	 0.16707	
C	23.18745	24.79895	 0.15172	
C	21.97490	25.52753	 0.18118	
C	23.24399	27.59926	 0.13213	
C	22.00963	26.95552	 0.17661	
C	25.63353	14.65359	 0.14483	
C	24.39891	14.01003	 0.10611	
C	25.66834	16.08160	 0.15405	
C	24.45564	16.81033	 0.13473	
C	25.70373	18.92150	 0.15010	
C	24.45143	18.21729	 0.14123	
C	25.53439	23.23317	 0.10842	
C	25.61254	24.67227	 0.09060	
C	24.43155	25.45046	 0.11355	
C	25.71752	27.51442	 0.04702	
C	24.46419	26.88367	 0.09713	
C	28.07820	14.62071	 0.19837	
C	26.89105	13.95284	 0.17230	
C	28.13363	16.05944	 0.19601	
C	26.89561	16.77181	 0.17592	
C	28.10724	18.91123	 0.16801	
C	26.90359	18.18668	 0.16781	
C	28.05662	20.32460	 0.14114	
C	26.78626	21.00556	 0.12654	
C	28.00163	23.15419	 0.07493	
C	26.75310	22.45245	 0.10184	
C	28.05080	24.58610	 0.04017	
C	26.85815	25.34023	 0.04977	
C	28.17076	27.43000	-0.02680	
C	26.89755	26.77734	 0.02221	
C	29.32565	16.77994	 0.20505	
C	30.53989	18.93797	 0.17574	
C	29.34891	18.19463	 0.18617	
C	30.52403	20.32894	 0.14003	
C	29.27521	21.04175	 0.12322	
C	30.49126	23.16123	 0.05190	
C	29.25110	22.45204	 0.08274	
C	30.49265	24.55373	 0.00629	
C	29.30144	25.27620	 0.00101	
C	29.32105	26.70790	-0.03777	
C	31.74440	21.07692	 0.11453	
C	31.72544	22.43427	 0.06922	
H	29.02009	14.06722	 0.21728	
H	30.27664	16.24164	 0.21950	
H	31.49860	18.41424	 0.18906	
H	32.68918	20.52880	 0.12873	
H	32.65658	23.00519	 0.04689	
H	31.44460	25.08903	-0.02075	
H	30.29195	27.20705	-0.07300	
H	28.19366	28.52188	-0.05252	
H	25.76840	28.60584	 0.02916	
H	23.27869	28.69172	 0.12367	
H	20.76903	28.74871	 0.21586	
H	18.62364	27.54143	 0.27458	
H	17.36723	25.36696	 0.28107	
H	16.14509	23.19440	 0.25432	
H	14.95408	21.08001	 0.19591	
H	14.98608	18.60394	 0.10323	
H	16.19755	16.52055	 0.01606	
H	17.34975	14.40309	-0.05424	
H	19.44813	13.08811	-0.05227	
H	21.87391	13.00385	 0.01483	
H	24.36407	12.91762	 0.09424	
H	26.87424	12.86020	 0.17020	
H	23.51178	20.57695	-2.40097	
H	24.12375	21.03594	-2.40193	
Co	23.82147	20.80463	 0.12045	
103
charge=2, mult=2, Total Energy=-4430.53922 Ha
N	23.32589	18.95169	 0.03886	
N	21.99012	21.31371	-0.06639	
N	25.64398	20.25492	-0.07795	
N	24.31972	22.62698	-0.46562	
C	15.92280	19.16101	 0.20803	
C	15.90925	20.52138	 0.20174	
C	18.31508	14.87801	 0.23270	
C	18.33095	16.31299	 0.19720	
C	17.14615	17.03253	 0.20640	
C	18.39091	19.13629	 0.13468	
C	17.15357	18.43373	 0.18111	
C	18.37553	20.55393	 0.11812	
C	17.12996	21.26401	 0.16152	
C	18.29778	23.40246	 0.12564	
C	17.11269	22.65969	 0.16838	
C	18.31352	24.82543	 0.14536	
C	20.74033	14.81795	 0.19190	
C	19.46549	14.16083	 0.23040	
C	20.77899	16.25793	 0.15310	
C	19.58553	17.00685	 0.15483	
C	20.88492	19.13735	 0.06422	
C	19.63349	18.43503	 0.11564	
C	20.86238	20.58779	 0.01218	
C	19.58861	21.26952	 0.06101	
C	20.73344	23.41325	-0.00577	
C	19.53515	22.68763	 0.06002	
C	20.73897	24.82510	 0.02097	
C	19.49566	25.54090	 0.10366	
C	20.74499	27.64732	 0.12677	
C	19.55967	26.98295	 0.14491	
C	23.17375	14.71941	 0.14913	
C	21.91703	14.08438	 0.18982	
C	23.20582	16.15094	 0.11275	
C	22.02478	16.92902	 0.11493	
C	22.09738	18.36864	 0.07029	
C	23.13471	23.38861	-0.20221	
C	21.94451	22.68464	-0.09869	
C	23.17003	24.77870	-0.11093	
C	21.96436	25.51491	-0.00928	
C	23.23714	27.57977	 0.06813	
C	22.00666	26.94700	 0.05936	
C	25.62624	14.64383	 0.09282	
C	24.38814	14.00111	 0.13887	
C	25.66020	16.07127	 0.05549	
C	24.44884	16.80269	 0.06716	
C	25.69340	18.90409	-0.03217	
C	24.44847	18.20900	 0.02745	
C	25.58666	23.23052	-0.12789	
C	25.62108	24.64978	-0.03656	
C	24.42559	25.43145	-0.06685	
C	25.71338	27.48053	 0.13403	
C	24.45709	26.84453	 0.03408	
C	28.06888	14.60861	 0.04806	
C	26.87864	13.94131	 0.08288	
C	28.12161	16.04383	 0.01836	
C	26.88765	16.75761	 0.01459	
C	28.09512	18.90042	-0.02538	
C	26.89209	18.17656	-0.02184	
C	28.04331	20.31459	-0.02378	
C	26.77244	20.99016	-0.06310	
C	28.01674	23.15175	 0.06047	
C	26.75391	22.45483	-0.05375	
C	28.05782	24.56966	 0.12929	
C	26.86044	25.31883	 0.09674	
C	28.16523	27.41171	 0.28186	
C	26.89399	26.75369	 0.16937	
C	29.31734	16.76638	 0.00493	
C	30.52287	18.92411	 0.02833	
C	29.33433	18.18344	-0.00373	
C	30.50791	20.32172	 0.06008	
C	29.26661	21.03181	 0.03532	
C	30.49216	23.14818	 0.18153	
C	29.25230	22.44616	 0.09191	
C	30.49600	24.54562	 0.25516	
C	29.31055	25.26505	 0.23379	
C	29.31827	26.69823	 0.31193	
C	31.73135	21.05819	 0.13360	
C	31.72060	22.41694	 0.19590	
H	29.01054	14.05470	 0.04554	
H	30.26939	16.23030	 0.01416	
H	31.48184	18.40070	 0.04633	
H	32.67175	20.50270	 0.14685	
H	32.65459	22.97995	 0.25916	
H	31.44824	25.07560	 0.32988	
H	30.28405	27.20154	 0.39638	
H	28.17920	28.50251	 0.34056	
H	25.75507	28.57059	 0.20139	
H	23.28663	28.66965	 0.12943	
H	20.76448	28.73928	 0.16711	
H	18.61949	27.53746	 0.19889	
H	17.36022	25.35663	 0.20217	
H	16.15269	23.18007	 0.20900	
H	14.96636	21.07247	 0.22764	
H	14.98976	18.59369	 0.23840	
H	16.19190	16.50200	 0.23876	
H	17.34494	14.37697	 0.26243	
H	19.44721	13.06893	 0.25749	
H	21.86976	12.99305	 0.21818	
H	24.35194	12.90907	 0.16680	
H	26.86080	12.84902	 0.10717	
H	23.73758	20.54348	-1.50097	
H	24.36102	22.48993	-1.49049	
Co	23.79555	20.76631	-0.11066	
103
charge=2, mult=2, Total Energy=-4430.50678 Ha
N	23.27519	18.89429	-0.19741	
N	22.00447	21.29009	-0.17401	
N	25.62410	20.29890	-0.11813	
N	24.39381	22.69722	 0.26403	
C	15.90971	19.15565	-0.15455	
C	15.90572	20.51331	-0.07831	
C	18.29457	14.85696	-0.02750	
C	18.31172	16.29037	-0.09708	
C	17.12832	17.01908	-0.16461	
C	18.37749	19.11956	-0.12701	
C	17.13636	18.41778	-0.15871	
C	18.37331	20.53104	-0.05266	
C	17.13192	21.24823	-0.00795	
C	18.32656	23.36505	 0.18533	
C	17.13127	22.63622	 0.10917	
C	18.34860	24.77525	 0.32159	
C	20.71554	14.79054	 0.13972	
C	19.44046	14.13669	 0.09225	
C	20.75016	16.22384	 0.03989	
C	19.56513	16.97880	-0.07222	
C	20.86461	19.10698	-0.16777	
C	19.61720	18.41040	-0.13051	
C	20.86004	20.56208	-0.13389	
C	19.59723	21.24020	-0.00732	
C	20.78089	23.35696	 0.19868	
C	19.56537	22.64888	 0.11907	
C	20.78126	24.76991	 0.32025	
C	19.53828	25.48235	 0.38234	
C	20.76782	27.59553	 0.48228	
C	19.58865	26.91983	 0.48129	
C	23.15433	14.71962	 0.30107	
C	21.90066	14.07508	 0.27519	
C	23.18445	16.14644	 0.17607	
C	21.99250	16.89371	 0.05185	
C	22.06281	18.31184	-0.11151	
C	23.21036	23.34367	 0.22701	
C	21.98672	22.61867	 0.09231	
C	23.21294	24.75205	 0.26652	
C	21.99929	25.47276	 0.32764	
C	23.25058	27.56226	 0.35367	
C	22.02976	26.90508	 0.39143	
C	25.60592	14.68288	 0.42241	
C	24.37566	14.02340	 0.42891	
C	25.63296	16.10476	 0.28997	
C	24.42086	16.81861	 0.17199	
C	25.65747	18.96078	-0.01570	
C	24.41089	18.22005	-0.01475	
C	25.60602	23.26534	 0.12848	
C	25.65430	24.68909	 0.12106	
C	24.45398	25.43024	 0.22727	
C	25.72734	27.50239	 0.16611	
C	24.47963	26.85826	 0.25422	
C	28.04547	14.66625	 0.47507	
C	26.86284	13.99240	 0.52367	
C	28.09104	16.09617	 0.32775	
C	26.85561	16.80725	 0.24531	
C	28.07433	18.92740	 0.06158	
C	26.85962	18.21894	 0.10802	
C	28.04410	20.33730	-0.02586	
C	26.77905	21.01810	-0.05961	
C	28.03265	23.16691	-0.05928	
C	26.78609	22.46449	 0.00250	
C	28.08156	24.59622	-0.05404	
C	26.89125	25.35545	 0.03196	
C	28.19071	27.44060	-0.03858	
C	26.91945	26.78710	 0.05243	
C	29.28797	16.80672	 0.25420	
C	30.51409	18.93951	 0.03985	
C	29.31344	18.21009	 0.11860	
C	30.51476	20.32521	-0.05795	
C	29.27184	21.04660	-0.06695	
C	30.51268	23.16130	-0.18255	
C	29.26868	22.45681	-0.11466	
C	30.51816	24.55351	-0.20319	
C	29.32829	25.28389	-0.13378	
C	29.33989	26.71762	-0.13008	
C	31.74232	21.06176	-0.14230	
C	31.73888	22.41795	-0.20957	
H	28.99197	14.12490	 0.54402	
H	30.23625	16.26581	 0.30596	
H	31.46565	18.40275	 0.06091	
H	32.68062	20.50241	-0.14832	
H	32.67636	22.97547	-0.27132	
H	31.47066	25.08557	-0.25977	
H	30.30647	27.22218	-0.19689	
H	28.21754	28.53277	-0.02905	
H	25.76251	28.59468	 0.18273	
H	23.27432	28.65432	 0.38919	
H	20.77980	28.68626	 0.54666	
H	18.64246	27.46290	 0.54303	
H	17.39815	25.31240	 0.36782	
H	16.17775	23.16841	 0.14948	
H	14.96630	21.07060	-0.06131	
H	14.97207	18.59669	-0.19753	
H	16.17266	16.49015	-0.18919	
H	17.32473	14.35528	-0.06023	
H	19.41185	13.04651	 0.15590	
H	21.86037	12.98623	 0.35861	
H	24.35310	12.93500	 0.52549	
H	26.85034	12.90536	 0.63257	
H	23.70209	21.74132	-2.05413	
H	24.40075	21.68143	 0.40336	
Co	23.52927	20.53602	-1.14057	
103
charge=2, mult=2, Total Energy=-4430.56712 Ha
Co	23.81029	20.79126	-0.26961	
N	23.28410	18.92903	-0.63307	
N	21.98039	21.31401	-0.07402	
N	25.67197	20.27311	-0.63768	
N	24.31663	22.62800	-0.10059	
C	15.92586	19.15787	 0.37705	
C	15.91281	20.51652	 0.31448	
C	18.32779	14.87398	 0.44504	
C	18.33287	16.30729	 0.35264	
C	17.15097	17.02731	 0.40668	
C	18.38792	19.12621	 0.19975	
C	17.15389	18.42635	 0.32800	
C	18.37125	20.54446	 0.14229	
C	17.13278	21.25453	 0.20497	
C	18.29922	23.39380	 0.10563	
C	17.11733	22.65363	 0.17368	
C	18.31642	24.81942	 0.10455	
C	20.74642	14.81677	 0.23221	
C	19.47887	14.16035	 0.39200	
C	20.77743	16.25216	 0.13176	
C	19.58131	17.00181	 0.20143	
C	20.87990	19.11540	-0.04241	
C	19.62083	18.41973	 0.12671	
C	20.85777	20.58434	-0.03433	
C	19.58655	21.26065	 0.04732	
C	20.74085	23.40238	 0.00717	
C	19.53695	22.67762	 0.04858	
C	20.74472	24.82152	 0.02545	
C	19.49742	25.53453	 0.06841	
C	20.74154	27.64366	 0.06657	
C	19.55766	26.97773	 0.08048	
C	23.17629	14.72696	 0.02985	
C	21.92491	14.09073	 0.17933	
C	23.20564	16.13923	-0.11769	
C	22.00724	16.91973	-0.06838	
C	22.03764	18.33636	-0.18905	
C	23.17567	23.36820	-0.05887	
C	21.94198	22.67409	-0.04318	
C	23.17900	24.77319	-0.02032	
C	21.96519	25.50794	 0.01072	
C	23.23061	27.58162	 0.05207	
C	22.00529	26.94451	 0.03970	
C	25.62449	14.63061	 0.00484	
C	24.39474	13.99721	 0.06115	
C	25.65961	16.05815	-0.12556	
C	24.45414	16.78305	-0.22629	
C	25.68234	18.85317	-0.39152	
C	24.49198	18.18338	-0.39030	
C	25.52429	23.20752	-0.07028	
C	25.60879	24.64548	-0.00221	
C	24.42459	25.42496	-0.00007	
C	25.70473	27.47986	 0.09980	
C	24.45726	26.85497	 0.04563	
C	28.06939	14.59892	 0.09189	
C	26.88538	13.93272	 0.09185	
C	28.12860	16.03882	 0.00426	
C	26.89089	16.75083	-0.12634	
C	28.09774	18.88910	-0.12323	
C	26.89847	18.15741	-0.22861	
C	28.05423	20.31868	-0.07903	
C	26.82902	21.02988	-0.20392	
C	28.01686	23.13883	 0.08947	
C	26.76730	22.42496	-0.07204	
C	28.05582	24.55972	 0.14687	
C	26.85330	25.31139	 0.08275	
C	28.15739	27.39700	 0.23220	
C	26.89173	26.73893	 0.13199	
C	29.30909	16.75992	 0.05992	
C	30.51350	18.91822	 0.17514	
C	29.31940	18.18004	 0.02610	
C	30.50635	20.30253	 0.22253	
C	29.26465	21.02254	 0.11565	
C	30.49057	23.13985	 0.32024	
C	29.24766	22.43455	 0.17324	
C	30.49154	24.52439	 0.35901	
C	29.29598	25.24975	 0.26886	
C	29.31068	26.67936	 0.30162	
C	31.72641	21.04377	 0.38126	
C	31.71651	22.39849	 0.42412	
H	29.01074	14.04968	 0.17150	
H	30.26056	16.23307	 0.16591	
H	31.46180	18.38404	 0.27314	
H	32.66206	20.48586	 0.46338	
H	32.64606	22.96061	 0.54080	
H	31.43720	25.06151	 0.46311	
H	30.27601	27.18336	 0.38739	
H	28.17461	28.48897	 0.26127	
H	25.75908	28.57087	 0.13646	
H	23.27366	28.67327	 0.08046	
H	20.75894	28.73637	 0.08087	
H	18.61558	27.53104	 0.10575	
H	17.36244	25.35096	 0.14271	
H	16.15778	23.17464	 0.21915	
H	14.97229	21.07079	 0.35510	
H	14.99396	18.59498	 0.46797	
H	16.20048	16.49950	 0.51382	
H	17.36458	14.37232	 0.56352	
H	19.46764	13.07054	 0.46703	
H	21.88824	13.00258	 0.27344	
H	24.34959	12.91037	 0.16651	
H	26.86557	12.84301	 0.17155	
H	23.17793	19.01260	-1.65902	
H	25.65100	20.40178	-1.66464	
103
charge=2, mult=2, Total Energy=-4430.56143 Ha
N	23.30136	18.92562	-0.49814	
N	21.97696	21.31127	-0.17918	
N	25.65443	20.25499	-0.19007	
N	24.32805	22.64017	-0.50408	
C	15.91845	19.15979	 0.32044	
C	15.90715	20.51791	 0.26882	
C	18.31847	14.87364	 0.40467	
C	18.32522	16.30746	 0.31411	
C	17.14239	17.02868	 0.35083	
C	18.38278	19.12595	 0.15386	
C	17.14746	18.42737	 0.27390	
C	18.36981	20.54673	 0.09634	
C	17.12873	21.25669	 0.16634	
C	18.29503	23.39688	 0.08409	
C	17.11237	22.65358	 0.15322	
C	18.31054	24.82030	 0.11595	
C	20.74065	14.81572	 0.23947	
C	19.46992	14.15894	 0.37088	
C	20.77214	16.25000	 0.14701	
C	19.57547	17.00142	 0.18491	
C	20.87578	19.11606	-0.05152	
C	19.61443	18.41965	 0.09998	
C	20.85536	20.58647	-0.09279	
C	19.58129	21.26240	-0.00933	
C	20.72800	23.40988	-0.07094	
C	19.53072	22.68203	-0.00556	
C	20.73529	24.82128	-0.01184	
C	19.49212	25.53638	 0.08181	
C	20.74290	27.64081	 0.15109	
C	19.55702	26.97766	 0.14946	
C	23.17651	14.72719	 0.08308	
C	21.92222	14.09075	 0.20427	
C	23.20564	16.13872	-0.03972	
C	22.00896	16.91631	-0.00972	
C	22.03882	18.33534	-0.13163	
C	23.13502	23.38845	-0.24007	
C	21.93925	22.68385	-0.17445	
C	23.17006	24.77580	-0.11453	
C	21.96220	25.50953	-0.01438	
C	23.23511	27.57223	 0.11124	
C	22.00482	26.94065	 0.08131	
C	25.62845	14.62567	 0.07394	
C	24.39838	13.99418	 0.11309	
C	25.67040	16.05673	-0.02262	
C	24.46188	16.79042	-0.11461	
C	25.69222	18.88237	-0.18454	
C	24.49611	18.17766	-0.24129	
C	25.59295	23.23088	-0.14661	
C	25.62363	24.65002	-0.02642	
C	24.42678	25.42761	-0.04896	
C	25.71184	27.47576	 0.18469	
C	24.45675	26.83923	 0.07278	
C	28.07670	14.58865	 0.12433	
C	26.89085	13.92549	 0.13464	
C	28.14113	16.02993	 0.05593	
C	26.89731	16.74499	-0.02912	
C	28.10186	18.88428	-0.03247	
C	26.90416	18.15636	-0.08895	
C	28.05128	20.30392	-0.03726	
C	26.77663	20.97983	-0.11265	
C	28.01888	23.14679	 0.06897	
C	26.75652	22.45027	-0.07335	
C	28.05840	24.56510	 0.15216	
C	26.86148	25.31646	 0.12150	
C	28.16519	27.40771	 0.33480	
C	26.89361	26.75081	 0.21242	
C	29.32291	16.74608	 0.08158	
C	30.52128	18.91286	 0.10906	
C	29.33816	18.16949	 0.04896	
C	30.50501	20.30977	 0.12102	
C	29.26346	21.01969	 0.05908	
C	30.48697	23.13921	 0.22619	
C	29.25085	22.44053	 0.11524	
C	30.49254	24.53796	 0.30194	
C	29.30949	25.25915	 0.27248	
C	29.31685	26.69304	 0.36169	
C	31.72726	21.04867	 0.21407	
C	31.71628	22.40683	 0.26467	
H	29.01710	14.03438	 0.17693	
H	30.27654	16.21629	 0.14530	
H	31.48083	18.39265	 0.16332	
H	32.66734	20.49343	 0.25114	
H	32.64920	22.97007	 0.34139	
H	31.44511	25.06546	 0.39017	
H	30.28280	27.19478	 0.45446	
H	28.17952	28.49786	 0.40430	
H	25.75138	28.56489	 0.26666	
H	23.28352	28.66098	 0.19150	
H	20.76323	28.73180	 0.21180	
H	18.61701	27.53190	 0.20886	
H	17.35738	25.35009	 0.18632	
H	16.15318	23.17376	 0.21401	
H	14.96739	21.07323	 0.31221	
H	14.98606	18.59670	 0.40434	
H	16.19040	16.50133	 0.44593	
H	17.35314	14.37201	 0.50428	
H	19.45607	13.06886	 0.44148	
H	21.88325	13.00169	 0.28735	
H	24.35048	12.90546	 0.19412	
H	26.87096	12.83451	 0.19562	
H	23.24343	19.06005	-1.52455	
H	24.37909	22.50443	-1.53070	
Co	23.81557	20.78293	-0.19901	
101
charge=2, mult=2, Total Energy=-4429.40580 Ha
N	23.32234	18.94260	 0.09393	
N	21.98559	21.32085	 0.08682	
N	25.64517	20.24722	 0.07364	
N	24.30841	22.62545	 0.09153	
C	15.91065	19.15584	 0.13219	
C	15.89351	20.51292	 0.07951	
C	18.31457	14.88240	 0.27274	
C	18.33370	16.31372	 0.22667	
C	17.14254	17.03617	 0.21307	
C	18.38471	19.13681	 0.13026	
C	17.14420	18.42838	 0.15942	
C	18.36305	20.54655	 0.08319	
C	17.11472	21.25961	 0.05673	
C	18.29210	23.39163	 0.00929	
C	17.10017	22.65015	 0.01528	
C	18.31583	24.80618	-0.01312	
C	20.73834	14.81487	 0.21627	
C	19.46555	14.16144	 0.26694	
C	20.77770	16.25173	 0.18371	
C	19.58420	17.00389	 0.18777	
C	20.88183	19.13610	 0.12015	
C	19.63307	18.43465	 0.14623	
C	20.85250	20.58022	 0.09124	
C	19.58291	21.26223	 0.06863	
C	20.73774	23.39796	 0.04194	
C	19.53296	22.67469	 0.03681	
C	20.74531	24.81287	 0.03008	
C	19.50772	25.52603	 0.00146	
C	20.74978	27.63197	 0.02731	
C	19.56262	26.96435	-0.00351	
C	23.17074	14.71028	 0.13907	
C	21.91840	14.07837	 0.19314	
C	23.20322	16.14309	 0.11941	
C	22.02303	16.92101	 0.14168	
C	22.10045	18.36007	 0.11952	
C	23.18593	23.36613	 0.07853	
C	21.93752	22.66461	 0.06750	
C	23.18370	24.77242	 0.08078	
C	21.97162	25.50221	 0.05589	
C	23.24036	27.57379	 0.10342	
C	22.00621	26.93041	 0.06179	
C	25.62437	14.63775	 0.05065	
C	24.39054	13.99434	 0.10165	
C	25.65887	16.06590	 0.04348	
C	24.44700	16.79565	 0.07671	
C	25.69304	18.90348	 0.05361	
C	24.44471	18.20195	 0.07345	
C	25.53045	23.20794	 0.10726	
C	25.60808	24.64703	 0.12794	
C	24.42776	25.42498	 0.11388	
C	25.71311	27.48972	 0.17745	
C	24.46041	26.85781	 0.13253	
C	28.06737	14.60385	-0.03312	
C	26.88051	13.93624	 0.00737	
C	28.12225	16.04215	-0.03005	
C	26.88493	16.75525	 0.00784	
C	28.09726	18.89344	 0.00366	
C	26.89258	18.17014	 0.01890	
C	28.04762	20.30589	 0.03569	
C	26.77827	20.98784	 0.06930	
C	27.99802	23.13343	 0.11398	
C	26.74910	22.43192	 0.09860	
C	28.04722	24.56417	 0.15527	
C	26.85369	25.31633	 0.16039	
C	28.16644	27.40663	 0.23348	
C	26.89331	26.75320	 0.19236	
C	29.31397	16.76204	-0.05517	
C	30.52978	18.91813	-0.03925	
C	29.33786	18.17657	-0.03420	
C	30.51558	20.30867	 0.00171	
C	29.26750	21.02165	 0.03948	
C	30.48691	23.13990	 0.10505	
C	29.24624	22.43137	 0.08689	
C	30.48902	24.53205	 0.15949	
C	29.29796	25.25440	 0.18383	
C	29.31745	26.68569	 0.23026	
C	31.73691	21.05546	 0.01332	
C	31.72022	22.41252	 0.06634	
H	29.00907	14.05068	-0.06451	
H	30.26452	16.22356	-0.08384	
H	31.48743	18.39314	-0.06800	
H	32.68072	20.50634	-0.01691	
H	32.65201	22.98262	 0.07902	
H	31.44124	25.06725	 0.17783	
H	30.28839	27.18521	 0.25854	
H	28.18850	28.49838	 0.26390	
H	25.76302	28.58110	 0.19769	
H	23.27545	28.66620	 0.11318	
H	20.76744	28.72455	 0.02741	
H	18.62074	27.51754	-0.02830	
H	17.36509	25.34466	-0.03440	
H	16.14231	23.17513	-0.00526	
H	14.94952	21.06212	 0.05777	
H	14.97895	18.58584	 0.15306	
H	16.19047	16.50104	 0.23939	
H	17.34392	14.38280	 0.30854	
H	19.44374	13.06969	 0.29738	
H	21.86865	12.98699	 0.21412	
H	24.35560	12.90193	 0.11235	
H	26.86291	12.84366	 0.00864	
Co	23.81540	20.78403	 0.09243	
103
charge=2, mult=4, Total Energy=-4430.58100 Ha
N	23.31190	18.94542	-0.11695	
N	21.96823	21.33792	-0.10535	
N	25.67271	20.27259	-0.11519	
N	24.32902	22.66512	-0.11662	
C	15.90709	19.17233	 0.01239	
C	15.89190	20.52708	 0.11624	
C	18.31303	14.89218	-0.07194	
C	18.32883	16.32517	-0.08374	
C	17.13750	17.04902	-0.09501	
C	18.37975	19.15049	-0.02250	
C	17.13905	18.44214	-0.04336	
C	18.35851	20.55926	 0.06899	
C	17.11428	21.27206	 0.15868	
C	18.30476	23.39561	 0.32016	
C	17.10941	22.65824	 0.28710	
C	18.33563	24.80379	 0.45759	
C	20.73503	14.82814	 0.06081	
C	19.46314	14.17244	 0.00278	
C	20.77192	16.26331	 0.00709	
C	19.57912	17.01617	-0.05718	
C	20.87576	19.14989	-0.08564	
C	19.62757	18.44800	-0.06241	
C	20.84165	20.59814	-0.04927	
C	19.57790	21.27343	 0.08019	
C	20.75200	23.40058	 0.20869	
C	19.54260	22.68251	 0.20156	
C	20.76465	24.80905	 0.34168	
C	19.52988	25.51793	 0.47168	
C	20.77496	27.61952	 0.58377	
C	19.58911	26.95138	 0.59930	
C	23.16741	14.73943	 0.23090	
C	21.91696	14.10126	 0.17496	
C	23.20092	16.16964	 0.14208	
C	22.01543	16.93399	 0.03215	
C	22.09458	18.36670	-0.06972	
C	23.20691	23.37490	 0.02936	
C	21.94614	22.66553	 0.03880	
C	23.20078	24.77861	 0.18544	
C	21.99235	25.50040	 0.32806	
C	23.25841	27.57560	 0.39560	
C	22.02890	26.92529	 0.44039	
C	25.61589	14.68298	 0.40621	
C	24.38619	14.03274	 0.36599	
C	25.65160	16.10840	 0.30072	
C	24.44220	16.83072	 0.16913	
C	25.69571	18.94452	 0.02408	
C	24.43492	18.23513	 0.01971	
C	25.54669	23.24347	-0.07335	
C	25.62668	24.67571	 0.03377	
C	24.44197	25.43968	 0.15415	
C	25.72636	27.50777	 0.18852	
C	24.47621	26.86945	 0.24947	
C	28.05673	14.65633	 0.54843	
C	26.87082	13.98819	 0.53788	
C	28.11507	16.09036	 0.42697	
C	26.87936	16.79978	 0.30925	
C	28.10045	18.92682	 0.16822	
C	26.89105	18.20878	 0.18224	
C	28.06438	20.33625	 0.05143	
C	26.79974	21.01203	-0.06620	
C	28.01374	23.16210	-0.08287	
C	26.76540	22.46031	-0.09897	
C	28.06232	24.59387	-0.07281	
C	26.87006	25.34644	 0.00339	
C	28.17892	27.43723	-0.00118	
C	26.90742	26.78135	 0.06309	
C	29.30923	16.80453	 0.40661	
C	30.53429	18.95058	 0.23317	
C	29.33916	18.21322	 0.27415	
C	30.52854	20.33714	 0.10879	
C	29.28369	21.05037	 0.03206	
C	30.50234	23.16771	-0.08452	
C	29.26179	22.45941	-0.05520	
C	30.50355	24.56104	-0.13101	
C	29.31240	25.28490	-0.10659	
C	29.32836	26.71780	-0.08825	
C	31.75060	21.08210	 0.05751	
C	31.73464	22.43716	-0.04219	
H	28.99691	14.10794	 0.64502	
H	30.25690	16.26654	 0.49057	
H	31.48969	18.42445	 0.30036	
H	32.69472	20.53439	 0.10342	
H	32.66780	23.00430	-0.07708	
H	31.45578	25.09614	-0.15691	
H	30.29710	27.22080	-0.13028	
H	28.20245	28.52911	 0.02777	
H	25.77367	28.59809	 0.24505	
H	23.29187	28.66528	 0.47373	
H	20.79535	28.70805	 0.67713	
H	18.64965	27.49927	 0.70521	
H	17.38861	25.34129	 0.55139	
H	16.15456	23.18397	 0.36442	
H	14.94815	21.07448	 0.17241	
H	14.97378	18.60509	-0.01585	
H	16.18509	16.51396	-0.11477	
H	17.34401	14.38933	-0.10884	
H	19.43990	13.08043	 0.02674	
H	21.87011	13.01068	 0.22676	
H	24.35332	12.94267	 0.43887	
H	26.85113	12.89921	 0.62600	
H	23.53516	20.55123	-3.38122	
H	24.10586	21.06095	-3.37901	
Co	23.81826	20.80568	-0.88680	
103
charge=2, mult=4, Total Energy=-4430.50852 Ha
N	23.32289	18.94951	 0.05400	
N	21.99214	21.31873	-0.07258	
N	25.63649	20.25110	-0.06782	
N	24.32158	22.62837	-0.46863	
C	15.89600	19.16395	 0.17587	
C	15.88122	20.51801	 0.16254	
C	18.30848	14.89905	 0.24317	
C	18.32912	16.32458	 0.19958	
C	17.12871	17.04810	 0.19761	
C	18.38010	19.14307	 0.11979	
C	17.13181	18.43165	 0.16299	
C	18.36075	20.55068	 0.09458	
C	17.10716	21.26656	 0.12837	
C	18.29015	23.39487	 0.09968	
C	17.08969	22.64865	 0.13434	
C	18.30630	24.80018	 0.12800	
C	20.73237	14.83145	 0.21006	
C	19.46401	14.17724	 0.24826	
C	20.77413	16.26351	 0.16609	
C	19.57800	17.01553	 0.15987	
C	20.87705	19.14628	 0.06413	
C	19.62566	18.44239	 0.11281	
C	20.85092	20.58014	 0.00398	
C	19.58152	21.26499	 0.04081	
C	20.72823	23.40241	-0.01908	
C	19.52859	22.67911	 0.03798	
C	20.73688	24.81105	 0.02097	
C	19.50419	25.52596	 0.10119	
C	20.75157	27.62457	 0.15227	
C	19.55763	26.95556	 0.15753	
C	23.17154	14.71833	 0.17068	
C	21.91439	14.08830	 0.21282	
C	23.20360	16.15188	 0.13060	
C	22.02337	16.93236	 0.12956	
C	22.10143	18.37030	 0.08097	
C	23.14220	23.38870	-0.20776	
C	21.93737	22.67304	-0.10898	
C	23.17702	24.77071	-0.09278	
C	21.96551	25.50396	 0.00887	
C	23.24529	27.56601	 0.10508	
C	21.99896	26.92192	 0.08667	
C	25.63114	14.65133	 0.11207	
C	24.38320	13.99762	 0.16170	
C	25.65956	16.06837	 0.07258	
C	24.44676	16.80327	 0.08341	
C	25.69306	18.91197	-0.01652	
C	24.44997	18.20513	 0.04431	
C	25.58958	23.23145	-0.11954	
C	25.62614	24.64591	-0.02129	
C	24.43401	25.42720	-0.04384	
C	25.71645	27.48935	 0.16811	
C	24.46496	26.84410	 0.06668	
C	28.07151	14.62528	 0.05919	
C	26.87855	13.95193	 0.10036	
C	28.11733	16.05342	 0.02558	
C	26.88924	16.76422	 0.02761	
C	28.10032	18.90292	-0.02661	
C	26.89594	18.18047	-0.01014	
C	28.04727	20.32096	-0.03209	
C	26.78703	20.99828	-0.06436	
C	28.02478	23.14895	 0.05141	
C	26.76485	22.44716	-0.05563	
C	28.06548	24.57136	 0.12878	
C	26.86798	25.32294	 0.11119	
C	28.16935	27.40862	 0.30146	
C	26.90124	26.75504	 0.19358	
C	29.32234	16.78411	 0.00100	
C	30.54473	18.93174	 0.00097	
C	29.34008	18.18696	-0.01430	
C	30.52612	20.32042	 0.02963	
C	29.27944	21.03560	 0.01576	
C	30.50932	23.15488	 0.15450	
C	29.26364	22.44404	 0.07270	
C	30.51020	24.54257	 0.23418	
C	29.31634	25.26486	 0.22796	
C	29.32566	26.69069	 0.31653	
C	31.75024	21.06537	 0.08964	
C	31.73912	22.42176	 0.15433	
H	29.01371	14.07214	 0.05416	
H	30.27198	16.24320	 0.00553	
H	31.50056	18.40334	 0.01023	
H	32.69181	20.51140	 0.09226	
H	32.67325	22.98581	 0.20907	
H	31.46047	25.07733	 0.30298	
H	30.29162	27.19471	 0.39708	
H	28.18720	28.49887	 0.36868	
H	25.75544	28.57842	 0.24191	
H	23.28316	28.65589	 0.17625	
H	20.77045	28.71586	 0.20184	
H	18.61777	27.51004	 0.21138	
H	17.35639	25.33798	 0.18070	
H	16.13388	23.17647	 0.16914	
H	14.93954	21.07133	 0.17880	
H	14.96468	18.59357	 0.20201	
H	16.17925	16.50895	 0.22788	
H	17.33893	14.39707	 0.27231	
H	19.44180	13.08555	 0.28079	
H	21.86053	12.99743	 0.24534	
H	24.34991	12.90593	 0.19180	
H	26.86536	12.85967	 0.12743	
H	23.74474	20.53528	-1.49668	
H	24.35663	22.48517	-1.49288	
Co	23.79792	20.76554	-0.10558	
103
charge=2, mult=4, Total Energy=-4430.52959 Ha
N	23.26706	18.92313	-0.34051	
N	21.96290	21.27258	-0.13068	
N	25.68072	20.32426	-0.11436	
N	24.40827	22.66563	 0.13789	
C	15.89143	19.14903	 0.06531	
C	15.88252	20.50826	 0.12696	
C	18.29583	14.85547	 0.06244	
C	18.30439	16.28905	 0.00442	
C	17.11654	17.01414	 0.00125	
C	18.35777	19.11874	-0.00418	
C	17.11920	18.41328	 0.01377	
C	18.34509	20.53046	 0.06391	
C	17.10702	21.24913	 0.13965	
C	18.31557	23.36941	 0.23848	
C	17.11613	22.64077	 0.22404	
C	18.34972	24.78255	 0.32219	
C	20.72290	14.80179	 0.11777	
C	19.45026	14.14158	 0.12261	
C	20.75089	16.23532	 0.02311	
C	19.55614	16.98089	-0.02670	
C	20.84354	19.10816	-0.14976	
C	19.60101	18.41166	-0.06785	
C	20.82298	20.56075	-0.07827	
C	19.56676	21.23946	 0.06488	
C	20.77504	23.35392	 0.17581	
C	19.55231	22.64901	 0.15849	
C	20.78439	24.76706	 0.25557	
C	19.54529	25.48549	 0.32530	
C	20.78516	27.59042	 0.35204	
C	19.60136	26.92388	 0.37962	
C	23.16358	14.74300	 0.19537	
C	21.91408	14.09193	 0.20548	
C	23.19165	16.17132	 0.06693	
C	21.99276	16.91059	-0.01753	
C	22.06040	18.32945	-0.18074	
C	23.22331	23.31475	 0.12234	
C	21.97328	22.60099	 0.06209	
C	23.22351	24.72878	 0.16894	
C	22.01017	25.45707	 0.23159	
C	23.26208	27.54714	 0.23465	
C	22.04185	26.89005	 0.27367	
C	25.60960	14.70946	 0.30136	
C	24.38274	14.04732	 0.31044	
C	25.63673	16.13225	 0.17090	
C	24.42534	16.85394	 0.05024	
C	25.67634	18.99335	-0.09804	
C	24.40774	18.26273	-0.14669	
C	25.62295	23.25192	 0.07750	
C	25.67018	24.67583	 0.08528	
C	24.46397	25.41175	 0.14498	
C	25.73575	27.49123	 0.11327	
C	24.48952	26.84202	 0.16571	
C	28.04599	14.67650	 0.39031	
C	26.85973	14.00984	 0.41164	
C	28.09667	16.10655	 0.26020	
C	26.86611	16.82394	 0.14750	
C	28.10058	18.93365	 0.05976	
C	26.87617	18.23589	 0.03287	
C	28.09090	20.34241	 0.01288	
C	26.83238	21.02187	-0.03460	
C	28.06547	23.17065	 0.00982	
C	26.82217	22.46711	 0.01666	
C	28.10780	24.59926	 0.01205	
C	26.90919	25.34866	 0.04479	
C	28.20379	27.43982	 0.00829	
C	26.93311	26.78054	 0.05331	
C	29.30088	16.80916	 0.24761	
C	30.54338	18.94092	 0.15058	
C	29.33751	18.21335	 0.15128	
C	30.55648	20.32958	 0.08687	
C	29.31663	21.05203	 0.03539	
C	30.55008	23.17056	 0.00271	
C	29.30713	22.46228	 0.00840	
C	30.54994	24.56344	-0.02060	
C	29.35520	25.29031	-0.01442	
C	29.36049	26.72357	-0.02422	
C	31.78396	21.07092	 0.07937	
C	31.77794	22.42892	 0.03146	
H	28.98922	14.13185	 0.47570	
H	30.24222	16.25952	 0.32669	
H	31.49018	18.39799	 0.20504	
H	32.72462	20.51638	 0.11235	
H	32.71570	22.98946	 0.02425	
H	31.50163	25.10000	-0.03299	
H	30.32615	27.23348	-0.05311	
H	28.22386	28.53218	 0.00632	
H	25.76451	28.58376	 0.12260	
H	23.28567	28.63956	 0.25691	
H	20.80616	28.68238	 0.38718	
H	18.65897	27.47404	 0.43585	
H	17.40468	25.32861	 0.37598	
H	16.16616	23.17781	 0.28187	
H	14.94046	21.05958	 0.17263	
H	14.95496	18.58635	 0.06342	
H	16.16281	16.48130	 0.01766	
H	17.32830	14.34840	 0.07178	
H	19.43088	13.05082	 0.18008	
H	21.88345	13.00289	 0.29010	
H	24.36200	12.95933	 0.41172	
H	26.83666	12.92222	 0.51272	
H	23.17485	21.48364	-3.06901	
H	24.45588	21.62465	 0.14964	
Co	23.16866	20.48988	-1.76877	
103
charge=2, mult=4, Total Energy=-4430.58685 Ha
Co	23.83964	20.75687	 1.00205	
N	23.27715	18.97148	-0.23347	
N	21.97697	21.28040	 0.20181	
N	25.64235	20.29994	-0.24913	
N	24.34895	22.61418	 0.18610	
C	15.90752	19.14442	 0.36879	
C	15.89766	20.50090	 0.26008	
C	18.32448	14.85247	 0.48309	
C	18.32115	16.28770	 0.42027	
C	17.13477	17.00782	 0.45989	
C	18.37094	19.10846	 0.27299	
C	17.13485	18.40660	 0.37290	
C	18.35801	20.52568	 0.17651	
C	17.12037	21.23915	 0.16069	
C	18.30489	23.36996	-0.00741	
C	17.11618	22.63466	 0.05753	
C	18.32931	24.79146	-0.10051	
C	20.74517	14.80485	 0.25377	
C	19.47882	14.14333	 0.40447	
C	20.77109	16.24121	 0.21441	
C	19.56951	16.98432	 0.29891	
C	20.86208	19.10265	 0.14158	
C	19.60452	18.40220	 0.24565	
C	20.84505	20.56393	 0.15604	
C	19.57621	21.24000	 0.11323	
C	20.75763	23.36931	 0.01187	
C	19.54307	22.65407	 0.03726	
C	20.76286	24.78539	-0.07349	
C	19.51573	25.49886	-0.13453	
C	20.76072	27.60540	-0.21625	
C	19.57699	26.93959	-0.21419	
C	23.17327	14.72757	-0.02145	
C	21.92654	14.08545	 0.13940	
C	23.19984	16.14704	-0.07957	
C	22.00295	16.91548	 0.05136	
C	22.03494	18.33601	 0.00863	
C	23.20083	23.33348	 0.10376	
C	21.95891	22.63499	 0.11032	
C	23.19788	24.74098	 0.00215	
C	21.98507	25.47274	-0.07696	
C	23.24501	27.55451	-0.11110	
C	22.02372	26.90889	-0.14001	
C	25.61597	14.64103	-0.19476	
C	24.39230	14.00052	-0.10448	
C	25.64988	16.07540	-0.23872	
C	24.44045	16.80520	-0.22139	
C	25.66934	18.88633	-0.29633	
C	24.46884	18.21292	-0.28679	
C	25.54958	23.20745	 0.13038	
C	25.63180	24.64262	 0.08725	
C	24.44056	25.40650	 0.01979	
C	25.71920	27.46921	 0.03384	
C	24.47260	26.83630	-0.02442	
C	28.06365	14.60698	-0.22798	
C	26.87924	13.94159	-0.22123	
C	28.12400	16.04973	-0.20914	
C	26.88099	16.76669	-0.24640	
C	28.09529	18.89736	-0.10644	
C	26.88705	18.17914	-0.23727	
C	28.06275	20.31971	 0.01924	
C	26.83263	21.03145	-0.01612	
C	28.04146	23.14242	 0.20689	
C	26.78872	22.43243	 0.11077	
C	28.08010	24.56335	 0.23333	
C	26.87573	25.31169	 0.14414	
C	28.17691	27.39976	 0.22110	
C	26.90974	26.73980	 0.12922	
C	29.30827	16.76207	-0.13143	
C	30.51973	18.91316	 0.09723	
C	29.32182	18.18176	-0.05398	
C	30.52065	20.29668	 0.20669	
C	29.28025	21.02170	 0.17293	
C	30.51606	23.13860	 0.36802	
C	29.27098	22.43468	 0.25431	
C	30.51830	24.52648	 0.40693	
C	29.32303	25.25388	 0.32623	
C	29.33098	26.68576	 0.32220	
C	31.74533	21.03432	 0.34835	
C	31.74058	22.38927	 0.42474	
H	29.00583	14.05321	-0.23116	
H	30.26045	16.22683	-0.09864	
H	31.46997	18.37425	 0.13209	
H	32.68329	20.47514	 0.38352	
H	32.67681	22.94401	 0.52309	
H	31.46693	25.06270	 0.48653	
H	30.29423	27.19603	 0.39554	
H	28.19546	28.49223	 0.21260	
H	25.76645	28.56110	 0.01315	
H	23.28106	28.64617	-0.14912	
H	20.77860	28.69685	-0.27065	
H	18.63507	27.49140	-0.26679	
H	17.37823	25.32845	-0.13787	
H	16.15899	23.16195	 0.03688	
H	14.95537	21.05381	 0.25099	
H	14.97123	18.58673	 0.44750	
H	16.18368	16.47674	 0.54456	
H	17.36440	14.34174	 0.58857	
H	19.46815	13.05147	 0.44429	
H	21.89273	12.99360	 0.17760	
H	24.35433	12.90895	-0.06700	
H	26.86168	12.84876	-0.21916	
H	23.17874	19.61562	-1.02931	
H	25.14340	20.71358	-1.04786	
103
charge=2, mult=4, Total Energy=-4430.57928 Ha
N	23.28162	18.94217	-0.13118	
N	21.96611	21.29040	 0.09644	
N	25.66744	20.27566	 0.09257	
N	24.35063	22.62390	-0.13619	
C	15.88834	19.15078	 0.14255	
C	15.88132	20.50809	 0.06117	
C	18.29950	14.86081	 0.37849	
C	18.29978	16.29508	 0.29341	
C	17.11180	17.01548	 0.27053	
C	18.35585	19.11423	 0.12147	
C	17.11636	18.41275	 0.17949	
C	18.34708	20.53449	 0.03902	
C	17.10687	21.24898	 0.01553	
C	18.28935	23.38720	-0.04422	
C	17.10039	22.64526	-0.03389	
C	18.31028	24.81167	-0.05868	
C	20.72857	14.80963	 0.28899	
C	19.45575	14.14973	 0.37711	
C	20.75480	16.24324	 0.22503	
C	19.55155	16.99050	 0.22403	
C	20.84982	19.10987	 0.08318	
C	19.58826	18.40848	 0.14546	
C	20.83440	20.57167	 0.05849	
C	19.56320	21.24982	 0.00739	
C	20.73381	23.39167	-0.02855	
C	19.52580	22.66991	-0.02394	
C	20.74176	24.80532	-0.02978	
C	19.49599	25.52295	-0.04251	
C	20.74780	27.62792	 0.03022	
C	19.56221	26.96596	-0.02064	
C	23.17112	14.73202	 0.15158	
C	21.91774	14.09160	 0.25424	
C	23.19896	16.14948	 0.08392	
C	21.99515	16.91292	 0.12767	
C	22.02690	18.33339	 0.04324	
C	23.15292	23.35947	-0.06127	
C	21.94347	22.65625	-0.00171	
C	23.18079	24.75588	 0.00307	
C	21.96964	25.49188	 0.01168	
C	23.23759	27.56299	 0.11799	
C	22.01093	26.92656	 0.05534	
C	25.62221	14.63966	 0.05058	
C	24.39591	14.00328	 0.12063	
C	25.66328	16.07432	 0.00689	
C	24.45211	16.81031	 0.00507	
C	25.68938	18.90984	-0.00596	
C	24.47964	18.20671	-0.05942	
C	25.60609	23.23284	 0.03167	
C	25.63832	24.65342	 0.11384	
C	24.43433	25.41677	 0.07556	
C	25.71647	27.47480	 0.23719	
C	24.46253	26.83428	 0.14228	
C	28.07039	14.60029	-0.04248	
C	26.88519	13.93837	 0.01712	
C	28.13651	16.04328	-0.06536	
C	26.89087	16.76084	-0.04286	
C	28.10674	18.89629	-0.04704	
C	26.89883	18.17445	-0.04135	
C	28.06944	20.31637	-0.01654	
C	26.79864	20.99449	 0.04451	
C	28.04529	23.15784	 0.11837	
C	26.78334	22.45633	 0.06641	
C	28.08248	24.57590	 0.19495	
C	26.87924	25.32317	 0.20316	
C	28.17922	27.41684	 0.34431	
C	26.90585	26.75683	 0.26533	
C	29.32201	16.75464	-0.09199	
C	30.53192	18.92127	-0.08039	
C	29.34301	18.17913	-0.07856	
C	30.52574	20.31760	-0.03195	
C	29.28569	21.03190	 0.00311	
C	30.51738	23.15395	 0.13086	
C	29.27753	22.45223	 0.08458	
C	30.52255	24.55123	 0.22142	
C	29.33469	25.27149	 0.25394	
C	29.33548	26.70581	 0.33803	
C	31.75153	21.05876	 0.00133	
C	31.74512	22.41608	 0.08243	
H	29.00994	14.04246	-0.06609	
H	30.27416	16.21863	-0.11045	
H	31.49008	18.39600	-0.10644	
H	32.69293	20.50524	-0.03158	
H	32.68295	22.97581	 0.11343	
H	31.47656	25.08227	 0.26144	
H	30.30076	27.21490	 0.39111	
H	28.19440	28.50783	 0.40111	
H	25.75238	28.56619	 0.28709	
H	23.27942	28.65437	 0.15679	
H	20.76666	28.72050	 0.05339	
H	18.62249	27.52375	-0.03757	
H	17.35803	25.34772	-0.06905	
H	16.14209	23.17064	-0.05092	
H	14.93977	21.06181	 0.03723	
H	14.95074	18.59125	 0.18276	
H	16.15809	16.48463	 0.31917	
H	17.33461	14.35183	 0.43918	
H	19.44096	13.05879	 0.43502	
H	21.88208	13.00027	 0.30536	
H	24.35426	12.91191	 0.15989	
H	26.86652	12.84579	 0.04068	
H	23.26451	19.57450	-0.94505	
H	24.36475	21.99005	-0.94891	
Co	23.81754	20.78366	 0.93878	
101
charge=2, mult=4, Total Energy=-4429.40740 Ha
N	23.32215	18.94449	 0.08919	
N	21.98767	21.31956	 0.08470	
N	25.64303	20.24849	 0.07377	
N	24.30854	22.62356	 0.08578	
C	15.91810	19.16000	 0.15116	
C	15.90407	20.52229	 0.10843	
C	18.32138	14.88601	 0.25026	
C	18.34084	16.31387	 0.21341	
C	17.14439	17.03695	 0.20906	
C	18.38849	19.13755	 0.13576	
C	17.14858	18.43428	 0.16585	
C	18.36945	20.55070	 0.09768	
C	17.12397	21.26088	 0.08314	
C	18.29401	23.39845	 0.03753	
C	17.10951	22.66197	 0.04890	
C	18.31256	24.82526	 0.01829	
C	20.74348	14.82183	 0.19484	
C	19.47814	14.16522	 0.24041	
C	20.78413	16.25470	 0.16772	
C	19.58663	17.00629	 0.17589	
C	20.88257	19.13637	 0.11585	
C	19.63472	18.43539	 0.14228	
C	20.85758	20.58587	 0.09250	
C	19.58656	21.26722	 0.07973	
C	20.73838	23.40484	 0.05266	
C	19.53482	22.68203	 0.05387	
C	20.74243	24.82650	 0.04327	
C	19.49488	25.54049	 0.02465	
C	20.73797	27.64905	 0.04049	
C	19.55365	26.98318	 0.01959	
C	23.17712	14.70848	 0.12699	
C	21.93263	14.08017	 0.17316	
C	23.21019	16.14083	 0.10999	
C	22.02886	16.92125	 0.12979	
C	22.10778	18.36107	 0.11178	
C	23.17483	23.37118	 0.07561	
C	21.93912	22.67669	 0.06914	
C	23.17751	24.77545	 0.07751	
C	21.96132	25.51159	 0.06016	
C	23.22585	27.58611	 0.09693	
C	22.00036	26.94856	 0.06540	
C	25.63023	14.61955	 0.05537	
C	24.40502	13.98198	 0.09637	
C	25.66920	16.05649	 0.04909	
C	24.45317	16.79260	 0.07506	
C	25.69143	18.89137	 0.05737	
C	24.45580	18.19688	 0.07228	
C	25.52305	23.20696	 0.09939	
C	25.60213	24.64680	 0.11563	
C	24.42069	25.42723	 0.10336	
C	25.69870	27.48792	 0.15687	
C	24.45393	26.85960	 0.11933	
C	28.07650	14.58502	-0.01049	
C	26.89242	13.91913	 0.02087	
C	28.13525	16.02769	-0.00728	
C	26.88790	16.74160	 0.02193	
C	28.09550	18.88609	 0.02124	
C	26.89200	18.16324	 0.03096	
C	28.04401	20.30089	 0.04764	
C	26.77314	20.98217	 0.07198	
C	27.99630	23.13269	 0.11095	
C	26.74828	22.43166	 0.09507	
C	28.04465	24.56178	 0.14414	
C	26.84710	25.31337	 0.14458	
C	28.15361	27.40287	 0.20761	
C	26.88797	26.74626	 0.17093	
C	29.31743	16.74297	-0.02511	
C	30.52066	18.90635	-0.00724	
C	29.33614	18.16978	-0.00689	
C	30.50651	20.30744	 0.02732	
C	29.26118	21.01750	 0.05426	
C	30.48256	23.13399	 0.11223	
C	29.24246	22.43063	 0.09316	
C	30.48709	24.53126	 0.15671	
C	29.29068	25.25425	 0.17174	
C	29.31041	26.68210	 0.20897	
C	31.72654	21.04612	 0.04132	
C	31.71289	22.40837	 0.08533	
H	29.01866	14.03209	-0.03522	
H	30.27157	16.21093	-0.04684	
H	31.48064	18.38520	-0.02822	
H	32.66986	20.49595	 0.01993	
H	32.64644	22.97545	 0.09930	
H	31.43924	25.06649	 0.17530	
H	30.27960	27.18496	 0.23491	
H	28.17477	28.49470	 0.23200	
H	25.75313	28.57921	 0.17392	
H	23.26834	28.67808	 0.10530	
H	20.75603	28.74173	 0.04002	
H	18.61133	27.53611	 0.00219	
H	17.35828	25.35731	 0.00494	
H	16.14937	23.18313	 0.03708	
H	14.96065	21.07255	 0.09624	
H	14.98466	18.59301	 0.17325	
H	16.19240	16.50178	 0.23541	
H	17.35245	14.38308	 0.28324	
H	19.45716	13.07339	 0.26486	
H	21.87832	12.98889	 0.19100	
H	24.36264	12.89002	 0.10562	
H	26.87442	12.82645	 0.02150	
Co	23.81535	20.78403	 0.08609	
103
charge=0, mult=5, Total Energy=-4311.85633 Ha
N	23.33294	18.94902	 0.11963	
N	21.98113	21.35189	 0.12820	
N	25.66188	20.25735	 0.11482	
N	24.30994	22.66022	 0.12201	
C	15.90682	19.16970	 0.13473	
C	15.88928	20.52738	 0.14353	
C	18.31223	14.89227	 0.11117	
C	18.32649	16.32499	 0.11654	
C	17.13491	17.04522	 0.12064	
C	18.38095	19.14851	 0.12967	
C	17.13848	18.43753	 0.12803	
C	18.35828	20.56449	 0.13787	
C	17.11024	21.27991	 0.14541	
C	18.28430	23.41886	 0.15374	
C	17.09102	22.67024	 0.15377	
C	18.30456	24.83431	 0.16003	
C	20.74064	14.82416	 0.11240	
C	19.46327	14.17201	 0.10944	
C	20.77776	16.26223	 0.11627	
C	19.57956	17.01716	 0.11861	
C	20.88522	19.15405	 0.12404	
C	19.62764	18.44684	 0.12373	
C	20.84839	20.60091	 0.13020	
C	19.57814	21.28237	 0.13838	
C	20.73102	23.43303	 0.14395	
C	19.52548	22.70347	 0.14575	
C	20.73657	24.84858	 0.14889	
C	19.49796	25.55667	 0.15724	
C	20.74711	27.66368	 0.15585	
C	19.55851	26.99539	 0.16122	
C	23.17812	14.71585	 0.11362	
C	21.91854	14.08525	 0.11153	
C	23.21173	16.14807	 0.11649	
C	22.02494	16.93167	 0.11814	
C	22.10265	18.37116	 0.12061	
C	23.17851	23.40217	 0.13106	
C	21.93575	22.70386	 0.13511	
C	23.18144	24.81035	 0.13465	
C	21.96907	25.54137	 0.14369	
C	23.24500	27.61168	 0.13850	
C	22.00769	26.96757	 0.14617	
C	25.63528	14.64166	 0.11246	
C	24.39795	13.99757	 0.11231	
C	25.67391	16.06786	 0.11435	
C	24.46152	16.79890	 0.11694	
C	25.70721	18.90539	 0.11590	
C	24.46442	18.20710	 0.11821	
C	25.54024	23.23809	 0.11652	
C	25.61795	24.67759	 0.11802	
C	24.43120	25.46120	 0.12716	
C	25.72434	27.52403	 0.11945	
C	24.46479	26.89341	 0.12853	
C	28.08451	14.61380	 0.10794	
C	26.89589	13.94553	 0.10990	
C	28.14506	16.05253	 0.10822	
C	26.90643	16.76064	 0.11219	
C	28.11749	18.90575	 0.10745	
C	26.91196	18.17619	 0.11243	
C	28.06482	20.32687	 0.10609	
C	26.79456	21.00833	 0.11032	
C	28.01522	23.16244	 0.10227	
C	26.75766	22.45523	 0.10912	
C	28.06329	24.59214	 0.10162	
C	26.86509	25.34705	 0.10972	
C	28.17953	27.43729	 0.10070	
C	26.90220	26.78513	 0.11006	
C	29.33846	16.77488	 0.10404	
C	30.55194	18.93898	 0.09682	
C	29.35869	18.19035	 0.10293	
C	30.53270	20.32934	 0.09452	
C	29.28465	21.04477	 0.09921	
C	30.50435	23.17177	 0.08926	
C	29.26191	22.46077	 0.09684	
C	30.50788	24.56411	 0.08716	
C	29.31631	25.28433	 0.09350	
C	29.33056	26.71705	 0.09277	
C	31.75362	21.08189	 0.08713	
C	31.73602	22.43961	 0.08440	
H	29.02522	14.05666	 0.10559	
H	30.29055	16.23768	 0.10078	
H	31.51219	18.41720	 0.09326	
H	32.69934	20.53415	 0.08361	
H	32.66951	23.00836	 0.07870	
H	31.46040	25.10018	 0.08116	
H	30.30106	27.21988	 0.08596	
H	28.20318	28.52996	 0.10040	
H	25.77777	28.61568	 0.11980	
H	23.28128	28.70433	 0.13984	
H	20.76018	28.75696	 0.15847	
H	18.61781	27.55252	 0.16814	
H	17.35247	25.37150	 0.16616	
H	16.13078	23.19202	 0.15955	
H	14.94357	21.07513	 0.14898	
H	14.97330	18.60096	 0.13308	
H	16.18237	16.50915	 0.11906	
H	17.34168	14.38947	 0.10898	
H	19.43959	13.07935	 0.10583	
H	21.86511	12.99360	 0.10885	
H	24.36166	12.90492	 0.11045	
H	26.88281	12.85224	 0.10912	
H	23.60021	21.11968	-2.46327	
H	24.03675	20.49268	-2.46444	
Fe	23.82137	20.80467	 0.10754	
103
charge=0, mult=5, Total Energy=-4311.76736 Ha
N	23.33089	18.95291	 0.07416	
N	21.98032	21.32263	-0.10017	
N	25.62885	20.25006	-0.02327	
N	24.32114	22.65447	-0.54593	
C	15.90314	19.15228	 0.16893	
C	15.89186	20.51221	 0.19645	
C	18.29929	14.87248	 0.12745	
C	18.31121	16.30324	 0.11361	
C	17.12389	17.02394	 0.12413	
C	18.37369	19.12967	 0.10071	
C	17.13001	18.41958	 0.12796	
C	18.35832	20.54410	 0.11369	
C	17.11344	21.26074	 0.17385	
C	18.29375	23.39964	 0.17694	
C	17.09821	22.65207	 0.21110	
C	18.31319	24.81542	 0.22295	
C	20.72945	14.80948	 0.13437	
C	19.45311	14.15520	 0.13753	
C	20.76568	16.25022	 0.10898	
C	19.57086	16.99858	 0.09743	
C	20.87578	19.13372	 0.04050	
C	19.61797	18.42787	 0.07625	
C	20.84427	20.58208	-0.00551	
C	19.57992	21.26040	 0.06527	
C	20.73078	23.41566	 0.02508	
C	19.52950	22.68646	 0.08955	
C	20.73925	24.82945	 0.07361	
C	19.50055	25.53789	 0.18185	
C	20.75037	27.64508	 0.21696	
C	19.56384	26.97587	 0.24480	
C	23.17060	14.70960	 0.15725	
C	21.90544	14.07158	 0.15692	
C	23.20425	16.14000	 0.13148	
C	22.01689	16.92813	 0.10296	
C	22.08952	18.35745	 0.06481	
C	23.13403	23.39882	-0.21742	
C	21.94181	22.68799	-0.10258	
C	23.17239	24.79107	-0.10229	
C	21.96898	25.52585	 0.03320	
C	23.24553	27.59638	 0.10702	
C	22.01135	26.95357	 0.11732	
C	25.62893	14.64011	 0.16721	
C	24.37993	13.99220	 0.17841	
C	25.66059	16.05946	 0.13739	
C	24.44794	16.79056	 0.12631	
C	25.69221	18.89537	 0.05464	
C	24.45679	18.19912	 0.10030	
C	25.58514	23.24259	-0.15291	
C	25.62457	24.65715	-0.05461	
C	24.42723	25.44746	-0.07267	
C	25.72068	27.49947	 0.12413	
C	24.46054	26.86610	 0.04249	
C	28.07255	14.61391	 0.15814	
C	26.87990	13.94240	 0.17991	
C	28.12443	16.04534	 0.12036	
C	26.89549	16.75504	 0.11146	
C	28.10255	18.89763	 0.03669	
C	26.89803	18.17283	 0.06706	
C	28.04586	20.32241	 0.00146	
C	26.78982	21.00079	-0.04389	
C	28.02560	23.15162	 0.03109	
C	26.76503	22.44746	-0.06468	
C	28.06678	24.57559	 0.08846	
C	26.86709	25.32857	 0.07154	
C	28.17499	27.41561	 0.22721	
C	26.90137	26.76329	 0.14052	
C	29.32799	16.77551	 0.09272	
C	30.54275	18.92891	 0.05043	
C	29.34000	18.18326	 0.05630	
C	30.52544	20.31989	 0.04862	
C	29.27925	21.03606	 0.02797	
C	30.51165	23.15749	 0.11570	
C	29.26618	22.44718	 0.05696	
C	30.51293	24.54820	 0.17171	
C	29.31983	25.26879	 0.16659	
C	29.32985	26.69872	 0.23698	
C	31.74966	21.06482	 0.08248	
C	31.74010	22.42329	 0.11890	
H	29.01402	14.05873	 0.16726	
H	30.27985	16.23846	 0.10386	
H	31.50019	18.40261	 0.06464	
H	32.69165	20.51097	 0.08845	
H	32.67587	22.98688	 0.15377	
H	31.46413	25.08398	 0.22312	
H	30.29741	27.20303	 0.29984	
H	28.19522	28.50702	 0.28175	
H	25.76938	28.58917	 0.19437	
H	23.28994	28.68607	 0.17944	
H	20.76396	28.73700	 0.27374	
H	18.62467	27.53048	 0.32266	
H	17.36165	25.34885	 0.29767	
H	16.14013	23.17512	 0.26635	
H	14.94825	21.06241	 0.23538	
H	14.96731	18.58758	 0.18526	
H	16.16997	16.49047	 0.13992	
H	17.33003	14.36723	 0.13378	
H	19.43267	13.06259	 0.15176	
H	21.85596	12.98014	 0.17565	
H	24.34553	12.89976	 0.19978	
H	26.86697	12.84966	 0.20597	
H	23.73558	20.48330	-1.66278	
H	24.36045	22.56723	-1.57144	
Fe	23.80030	20.76318	-0.19205	
103
charge=0, mult=5, Total Energy=-4311.79154 Ha
N	23.30370	18.92719	-0.05312	
N	21.98762	21.30698	-0.12713	
N	25.64038	20.25562	-0.08430	
N	24.32399	22.67115	-0.55513	
C	15.89467	19.16158	 0.14314	
C	15.88885	20.51685	 0.17873	
C	18.30095	14.87677	 0.13406	
C	18.31255	16.30967	 0.09811	
C	17.11597	17.03109	 0.10164	
C	18.37007	19.12570	 0.06814	
C	17.12417	18.42032	 0.09942	
C	18.36280	20.54379	 0.08921	
C	17.11717	21.26116	 0.16151	
C	18.30384	23.38923	 0.19763	
C	17.10800	22.64732	 0.21946	
C	18.32031	24.80682	 0.26939	
C	20.72922	14.81555	 0.15207	
C	19.45452	14.15999	 0.16159	
C	20.76575	16.24763	 0.09824	
C	19.56072	17.00058	 0.07218	
C	20.86570	19.13316	-0.01514	
C	19.60751	18.42490	 0.03718	
C	20.84922	20.56674	-0.04108	
C	19.58112	21.25517	 0.04663	
C	20.73912	23.40634	 0.04595	
C	19.53644	22.67749	 0.09677	
C	20.74480	24.81594	 0.11747	
C	19.50384	25.52583	 0.23913	
C	20.74806	27.63523	 0.29804	
C	19.56475	26.96548	 0.32357	
C	23.16816	14.70765	 0.18671	
C	21.91239	14.07970	 0.19514	
C	23.19974	16.13722	 0.12452	
C	22.01077	16.91351	 0.07806	
C	22.08587	18.35490	-0.00289	
C	23.13404	23.39702	-0.20625	
C	21.95213	22.68184	-0.09598	
C	23.17397	24.78912	-0.07104	
C	21.97055	25.51593	 0.08050	
C	23.23958	27.58565	 0.16359	
C	22.01032	26.94383	 0.17984	
C	25.62083	14.63052	 0.21751	
C	24.39260	13.98565	 0.23362	
C	25.65974	16.06052	 0.15311	
C	24.44962	16.79191	 0.10909	
C	25.68205	18.89839	-0.00504	
C	24.45561	18.19572	 0.02283	
C	25.59478	23.25063	-0.17549	
C	25.62901	24.66360	-0.06286	
C	24.42853	25.44613	-0.05293	
C	25.71809	27.50205	 0.14370	
C	24.46135	26.86098	 0.07556	
C	28.07117	14.60832	 0.23453	
C	26.88707	13.93853	 0.25823	
C	28.12987	16.04847	 0.16634	
C	26.88546	16.75634	 0.12460	
C	28.09791	18.89835	 0.03641	
C	26.88940	18.17011	 0.05181	
C	28.04817	20.32330	-0.01001	
C	26.78416	21.00382	-0.07844	
C	28.02928	23.15863	 0.00588	
C	26.76450	22.45625	-0.09208	
C	28.07106	24.58255	 0.06358	
C	26.87095	25.33680	 0.05759	
C	28.17751	27.42282	 0.21327	
C	26.90297	26.77043	 0.13794	
C	29.31550	16.76728	 0.14176	
C	30.53135	18.92739	 0.08066	
C	29.33357	18.18539	 0.08351	
C	30.51747	20.31757	 0.05896	
C	29.27398	21.03533	 0.02172	
C	30.50842	23.15954	 0.09356	
C	29.26443	22.45211	 0.03775	
C	30.51389	24.55131	 0.14075	
C	29.32351	25.27539	 0.13688	
C	29.33213	26.70542	 0.20882	
C	31.74327	21.06331	 0.08816	
C	31.73642	22.42092	 0.10696	
H	29.01399	14.05557	 0.26622	
H	30.26945	16.23421	 0.17467	
H	31.48862	18.40110	 0.11147	
H	32.68471	20.50844	 0.10416	
H	32.67353	22.98276	 0.13754	
H	31.46710	25.08407	 0.18891	
H	30.29996	27.21032	 0.26460	
H	28.19836	28.51388	 0.27307	
H	25.76120	28.59122	 0.22148	
H	23.28220	28.67474	 0.24643	
H	20.76276	28.72613	 0.36862	
H	18.62424	27.51539	 0.41387	
H	17.36792	25.33679	 0.35423	
H	16.15244	23.17407	 0.28445	
H	14.94919	21.07304	 0.22283	
H	14.95772	18.59899	 0.15777	
H	16.16393	16.49508	 0.12269	
H	17.33200	14.37130	 0.14573	
H	19.43333	13.06781	 0.19496	
H	21.85884	12.98869	 0.23779	
H	24.35425	12.89436	 0.28141	
H	26.87615	12.84636	 0.30849	
H	23.81555	20.58748	-2.16659	
H	24.34325	22.59984	-1.58828	
Fe	23.79442	20.73887	-0.44292	
103
charge=0, mult=5, Total Energy=-4311.79891 Ha
Fe	23.81854	20.77758	-0.19786	
N	23.27595	18.90622	-0.66643	
N	21.97730	21.30849	-0.04562	
N	25.69384	20.26698	-0.66777	
N	24.32364	22.62752	-0.07031	
C	15.89829	19.15292	 0.32775	
C	15.88647	20.50979	 0.26735	
C	18.31619	14.87402	 0.43728	
C	18.31776	16.30182	 0.33419	
C	17.12578	17.02398	 0.37284	
C	18.36519	19.12196	 0.17416	
C	17.12653	18.41418	 0.29191	
C	18.34996	20.53915	 0.12411	
C	17.10803	21.25760	 0.17654	
C	18.28895	23.39241	 0.10514	
C	17.09413	22.64968	 0.15464	
C	18.30710	24.81475	 0.11322	
C	20.73955	14.80852	 0.24526	
C	19.47165	14.15839	 0.40028	
C	20.76674	16.23984	 0.13667	
C	19.56494	16.99336	 0.18995	
C	20.85940	19.12008	-0.05257	
C	19.60253	18.41700	 0.10790	
C	20.83487	20.57086	-0.02692	
C	19.57184	21.25189	 0.04789	
C	20.73643	23.40381	 0.03100	
C	19.52437	22.67831	 0.05796	
C	20.73952	24.82121	 0.05309	
C	19.49470	25.53064	 0.09070	
C	20.74477	27.63956	 0.10376	
C	19.55852	26.97280	 0.11063	
C	23.16974	14.71513	 0.04881	
C	21.92390	14.07433	 0.20082	
C	23.20110	16.12921	-0.11068	
C	21.99916	16.91518	-0.06562	
C	22.03040	18.32243	-0.19606	
C	23.17440	23.36937	-0.02071	
C	21.94148	22.67627	-0.00925	
C	23.17999	24.77711	 0.01391	
C	21.96794	25.51163	 0.04516	
C	23.23881	27.58615	 0.08528	
C	22.00960	26.94399	 0.07587	
C	25.62394	14.62858	 0.03054	
C	24.39571	13.99334	 0.08637	
C	25.66062	16.05640	-0.10583	
C	24.45119	16.77535	-0.21680	
C	25.68762	18.84944	-0.40219	
C	24.49076	18.17691	-0.39980	
C	25.54804	23.21967	-0.05561	
C	25.62374	24.65277	 0.01418	
C	24.43020	25.43527	 0.02786	
C	25.71918	27.49623	 0.11223	
C	24.46309	26.86194	 0.07101	
C	28.07063	14.59786	 0.11839	
C	26.88619	13.93202	 0.12217	
C	28.13151	16.03798	 0.02263	
C	26.89218	16.74867	-0.10932	
C	28.10888	18.88737	-0.12482	
C	26.90636	18.15536	-0.22286	
C	28.06312	20.32284	-0.08445	
C	26.84459	21.02800	-0.21100	
C	28.02910	23.15203	 0.07270	
C	26.77410	22.44396	-0.07875	
C	28.07114	24.57571	 0.13188	
C	26.86846	25.32575	 0.08358	
C	28.17564	27.41463	 0.21495	
C	26.90107	26.76028	 0.13127	
C	29.31310	16.75684	 0.07051	
C	30.53019	18.91041	 0.17136	
C	29.33395	18.17921	 0.02907	
C	30.51947	20.30392	 0.21112	
C	29.28234	21.02492	 0.10671	
C	30.50477	23.14936	 0.28862	
C	29.26458	22.44353	 0.15328	
C	30.50842	24.54317	 0.32121	
C	29.32051	25.26561	 0.24199	
C	29.32862	26.69891	 0.27254	
C	31.73520	21.04898	 0.35659	
C	31.72539	22.40816	 0.38904	
H	29.01163	14.04750	 0.20047	
H	30.26238	16.22503	 0.17792	
H	31.47847	18.37670	 0.27052	
H	32.67441	20.49577	 0.43768	
H	32.65836	22.96786	 0.49582	
H	31.45802	25.07654	 0.41459	
H	30.29437	27.20571	 0.34663	
H	28.19539	28.50722	 0.24197	
H	25.76894	28.58769	 0.14797	
H	23.27777	28.67843	 0.11446	
H	20.75834	28.73288	 0.12335	
H	18.61785	27.52988	 0.13559	
H	17.35431	25.34992	 0.14682	
H	16.13636	23.17510	 0.19368	
H	14.94346	21.06174	 0.29778	
H	14.96364	18.59147	 0.40717	
H	16.17673	16.49072	 0.47230	
H	17.35347	14.36873	 0.55102	
H	19.45570	13.06871	 0.48442	
H	21.88714	12.98715	 0.30400	
H	24.35667	12.90633	 0.19787	
H	26.86751	12.84229	 0.20759	
H	23.18129	18.99622	-1.68953	
H	25.65763	20.39259	-1.69120	
103
charge=0, mult=5, Total Energy=-4311.80227 Ha
N	23.30003	18.91385	-0.51238	
N	21.96996	21.32020	-0.15339	
N	25.66197	20.24599	-0.16419	
N	24.32964	22.65245	-0.51873	
C	15.89842	19.15506	 0.35121	
C	15.88625	20.51221	 0.30531	
C	18.31046	14.87256	 0.38610	
C	18.31625	16.30258	 0.30987	
C	17.12559	17.02602	 0.35990	
C	18.36491	19.12498	 0.17472	
C	17.12630	18.41694	 0.29531	
C	18.34958	20.54171	 0.12684	
C	17.10697	21.26056	 0.20182	
C	18.28736	23.39592	 0.11130	
C	17.09157	22.65099	 0.18804	
C	18.30718	24.81446	 0.13316	
C	20.73458	14.80480	 0.20588	
C	19.46358	14.15430	 0.33795	
C	20.76489	16.23919	 0.12802	
C	19.56475	16.99442	 0.18061	
C	20.85983	19.12144	-0.04057	
C	19.60150	18.41918	 0.10786	
C	20.83023	20.57462	-0.06780	
C	19.56960	21.25355	 0.02068	
C	20.72233	23.41460	-0.05324	
C	19.52132	22.68316	 0.02190	
C	20.73317	24.82620	-0.01039	
C	19.49227	25.53588	 0.08491	
C	20.74188	27.64414	 0.12445	
C	19.55569	26.97640	 0.13873	
C	23.17258	14.70485	 0.03909	
C	21.91658	14.06950	 0.15719	
C	23.20396	16.12247	-0.07651	
C	22.00410	16.91009	-0.03346	
C	22.03489	18.32400	-0.13793	
C	23.13066	23.39909	-0.24652	
C	21.93673	22.68495	-0.15588	
C	23.17105	24.79100	-0.13850	
C	21.96417	25.52360	-0.03310	
C	23.23974	27.59117	 0.06706	
C	22.00637	26.95102	 0.05017	
C	25.62672	14.61529	 0.04264	
C	24.39346	13.97518	 0.06748	
C	25.66842	16.04267	-0.04150	
C	24.46089	16.77524	-0.13949	
C	25.69518	18.88124	-0.16598	
C	24.50065	18.16708	-0.24827	
C	25.59695	23.24220	-0.15093	
C	25.62842	24.65618	-0.04731	
C	24.42834	25.44381	-0.08359	
C	25.71709	27.49688	 0.14169	
C	24.46041	26.86148	 0.03139	
C	28.07791	14.58991	 0.11601	
C	26.89164	13.92218	 0.10928	
C	28.14103	16.03042	 0.06113	
C	26.89955	16.74005	-0.02684	
C	28.11160	18.88312	-0.00323	
C	26.91016	18.15163	-0.07060	
C	28.06330	20.31273	-0.00498	
C	26.80216	20.99163	-0.08619	
C	28.03179	23.14715	 0.08079	
C	26.77258	22.44483	-0.05988	
C	28.06897	24.57195	 0.15261	
C	26.86854	25.32715	 0.10669	
C	28.17109	27.41214	 0.30802	
C	26.89933	26.76159	 0.18373	
C	29.32640	16.75186	 0.10170	
C	30.54231	18.91539	 0.14794	
C	29.34609	18.17040	 0.07897	
C	30.52697	20.30584	 0.16109	
C	29.28393	21.02464	 0.09334	
C	30.50809	23.14951	 0.25342	
C	29.26879	22.44140	 0.14062	
C	30.50917	24.54046	 0.31742	
C	29.31822	25.26386	 0.27417	
C	29.32447	26.69391	 0.34974	
C	31.74829	21.05429	 0.25672	
C	31.73632	22.41145	 0.30213	
H	29.01817	14.03477	 0.17336	
H	30.27839	16.21804	 0.16814	
H	31.49884	18.38984	 0.20623	
H	32.69057	20.50209	 0.29936	
H	32.67042	22.97382	 0.38076	
H	31.45902	25.07410	 0.40643	
H	30.28965	27.19834	 0.44401	
H	28.19093	28.50333	 0.36793	
H	25.76236	28.58638	 0.21595	
H	23.28275	28.68098	 0.14030	
H	20.75516	28.73630	 0.17649	
H	18.61578	27.53153	 0.20169	
H	17.35561	25.34828	 0.20524	
H	16.13541	23.17657	 0.25196	
H	14.94426	21.06446	 0.35352	
H	14.96478	18.59280	 0.43583	
H	16.17625	16.49246	 0.45482	
H	17.34586	14.36816	 0.48625	
H	19.44409	13.06314	 0.39845	
H	21.87176	12.98003	 0.23216	
H	24.35090	12.88540	 0.14138	
H	26.87869	12.83004	 0.16182	
H	23.25200	19.07691	-1.53401	
H	24.37166	22.49070	-1.54062	
Fe	23.81589	20.78321	-0.17008	
101
charge=0, mult=5, Total Energy=-4310.69992 Ha
N	23.29917	18.92391	-0.15996	
N	21.95801	21.31199	-0.15494	
N	25.67059	20.25635	-0.16600	
N	24.32941	22.64421	-0.16403	
C	15.89219	19.15348	 0.01710	
C	15.88319	20.50985	 0.09539	
C	18.30100	14.86585	 0.00158	
C	18.30723	16.30051	-0.03601	
C	17.11144	17.01820	-0.05238	
C	18.36361	19.11905	-0.02651	
C	17.12062	18.41270	-0.02843	
C	18.34821	20.53903	 0.04180	
C	17.10857	21.25344	 0.12217	
C	18.29675	23.38264	 0.25538	
C	17.10509	22.64473	 0.23074	
C	18.31945	24.80405	 0.38111	
C	20.72748	14.81142	 0.10155	
C	19.45482	14.15205	 0.07296	
C	20.76193	16.24217	 0.02860	
C	19.55715	16.99453	-0.03336	
C	20.86379	19.12635	-0.09589	
C	19.60634	18.41980	-0.06020	
C	20.83725	20.57504	-0.08098	
C	19.56584	21.25466	 0.04153	
C	20.74617	23.39413	 0.14688	
C	19.53092	22.67046	 0.14548	
C	20.75105	24.80792	 0.27555	
C	19.50475	25.51500	 0.39635	
C	20.75660	27.61931	 0.51489	
C	19.57155	26.95330	 0.52029	
C	23.16416	14.71809	 0.23219	
C	21.91408	14.08418	 0.20513	
C	23.19763	16.14310	 0.12905	
C	22.00644	16.90989	 0.03006	
C	22.08702	18.34980	-0.08636	
C	23.18173	23.36402	-0.01572	
C	21.94108	22.66700	-0.01061	
C	23.18316	24.76339	 0.13645	
C	21.97396	25.49512	 0.27012	
C	23.24253	27.57043	 0.35799	
C	22.01899	26.92787	 0.38483	
C	25.61385	14.64028	 0.37126	
C	24.39015	13.99771	 0.35374	
C	25.65797	16.07307	 0.25679	
C	24.44774	16.80480	 0.13248	
C	25.68860	18.90129	-0.02260	
C	24.44794	18.20420	-0.01930	
C	25.54209	23.21834	-0.09948	
C	25.62361	24.65827	 0.01579	
C	24.43323	25.42507	 0.12382	
C	25.71734	27.48400	 0.18954	
C	24.46752	26.85008	 0.22668	
C	28.06231	14.61480	 0.48736	
C	26.87724	13.94879	 0.49102	
C	28.12814	16.05315	 0.36348	
C	26.88089	16.76027	 0.25304	
C	28.09998	18.89777	 0.11375	
C	26.88475	18.17411	 0.12503	
C	28.06429	20.31355	 0.00988	
C	26.79196	20.99319	-0.10208	
C	28.02295	23.14838	-0.09282	
C	26.76526	22.44183	-0.11774	
C	28.07234	24.57366	-0.06721	
C	26.86808	25.32600	 0.00429	
C	28.17545	27.41615	 0.03700	
C	26.90308	26.75678	 0.07644	
C	29.31329	16.76410	 0.33878	
C	30.52647	18.92341	 0.17808	
C	29.33502	18.18553	 0.21307	
C	30.52214	20.31469	 0.06925	
C	29.28189	21.02915	-0.00053	
C	30.50885	23.15545	-0.08230	
C	29.26591	22.44912	-0.06928	
C	30.51780	24.54995	-0.10700	
C	29.32218	25.26767	-0.08078	
C	29.32866	26.70235	-0.04389	
C	31.74725	21.05826	 0.03150	
C	31.73759	22.41462	-0.04720	
H	29.00183	14.06269	 0.57693	
H	30.26553	16.23269	 0.41678	
H	31.48380	18.39887	 0.24084	
H	32.69041	20.50732	 0.07176	
H	32.67505	22.97628	-0.07053	
H	31.47026	25.08541	-0.11809	
H	30.29564	27.21136	-0.06800	
H	28.19627	28.50819	 0.07856	
H	25.76757	28.57436	 0.25457	
H	23.28431	28.65991	 0.43912	
H	20.77389	28.70862	 0.60803	
H	18.63276	27.50532	 0.61768	
H	17.36786	25.33537	 0.46723	
H	16.14830	23.16921	 0.30184	
H	14.94041	21.06077	 0.14375	
H	14.95460	18.59174	 0.00218	
H	16.15891	16.48274	-0.05500	
H	17.33382	14.35686	-0.01409	
H	19.43433	13.06002	 0.11512	
H	21.86433	12.99383	 0.27079	
H	24.34898	12.90821	 0.43492	
H	26.86069	12.85944	 0.58378	
Fe	23.81179	20.78378	-0.92478	
103
charge=0, mult=1, Total Energy=-4311.84781 Ha
N	23.32933	18.96735	 0.02433	
N	21.99622	21.33921	 0.04041	
N	25.64638	20.27014	 0.02368	
N	24.31320	22.64213	 0.02844	
C	15.91352	19.17677	 0.05828	
C	15.90236	20.53369	 0.10632	
C	18.32016	14.89553	 0.00933	
C	18.33042	16.32979	 0.01133	
C	17.13554	17.04696	 0.00722	
C	18.38737	19.14685	 0.04958	
C	17.14410	18.44015	 0.03512	
C	18.37116	20.56644	 0.09431	
C	17.12658	21.27890	 0.12906	
C	18.29870	23.41559	 0.19893	
C	17.11115	22.67203	 0.18399	
C	18.31323	24.84086	 0.25016	
C	20.74702	14.83779	 0.06556	
C	19.47381	14.17998	 0.03739	
C	20.78509	16.27167	 0.05279	
C	19.58055	17.02410	 0.02746	
C	20.88910	19.15649	 0.02844	
C	19.62950	18.44839	 0.03173	
C	20.86465	20.60074	 0.05418	
C	19.58864	21.28386	 0.10584	
C	20.74345	23.43005	 0.15435	
C	19.53576	22.70238	 0.15472	
C	20.74442	24.84762	 0.20178	
C	19.49608	25.55725	 0.25188	
C	20.74472	27.66698	 0.28509	
C	19.55970	27.00030	 0.29622	
C	23.18173	14.72762	 0.13221	
C	21.92936	14.09972	 0.10723	
C	23.21523	16.15566	 0.10667	
C	22.03082	16.93872	 0.06952	
C	22.11056	18.38446	 0.03620	
C	23.17276	23.39622	 0.08624	
C	21.94519	22.70577	 0.09482	
C	23.17877	24.79973	 0.13642	
C	21.96759	25.53571	 0.19142	
C	23.23667	27.60988	 0.20617	
C	22.01023	26.97141	 0.22923	
C	25.63359	14.63737	 0.19436	
C	24.40700	13.99898	 0.17811	
C	25.67599	16.07319	 0.16062	
C	24.46446	16.80936	 0.11665	
C	25.69777	18.90342	 0.07290	
C	24.47014	18.21303	 0.07091	
C	25.53203	23.22497	 0.03305	
C	25.61202	24.67058	 0.07080	
C	24.42790	25.45348	 0.11924	
C	25.71375	27.50943	 0.11718	
C	24.46158	26.88143	 0.14909	
C	28.08452	14.60824	 0.24424	
C	26.89944	13.94160	 0.23917	
C	28.14788	16.05142	 0.20402	
C	26.89923	16.76122	 0.16462	
C	28.10757	18.90662	 0.11668	
C	26.89989	18.17894	 0.12176	
C	28.05434	20.32533	 0.07344	
C	26.77799	21.00861	 0.03297	
C	28.01298	23.16108	 0.01052	
C	26.75338	22.45298	 0.01333	
C	28.06192	24.58538	 0.01112	
C	26.85759	25.33770	 0.04738	
C	28.16875	27.42946	 0.03013	
C	26.89575	26.77153	 0.06474	
C	29.33070	16.76783	 0.19672	
C	30.53232	18.93691	 0.13014	
C	29.34490	18.19327	 0.15023	
C	30.51651	20.33024	 0.08042	
C	29.27173	21.04282	 0.05659	
C	30.49836	23.16934	-0.00283	
C	29.25521	22.46257	 0.01731	
C	30.50673	24.56263	-0.02565	
C	29.31192	25.27976	-0.01101	
C	29.32217	26.71402	-0.00806	
C	31.74055	21.07557	 0.05241	
C	31.72905	22.43265	 0.00948	
H	29.02557	14.05255	 0.27692	
H	30.28612	16.23728	 0.22373	
H	31.49341	18.41630	 0.15149	
H	32.68371	20.52356	 0.06650	
H	32.66465	22.99733	-0.01080	
H	31.45897	25.09823	-0.04269	
H	30.29049	27.22027	-0.03163	
H	28.18803	28.52220	 0.03753	
H	25.76876	28.60125	 0.13417	
H	23.28032	28.70196	 0.23085	
H	20.75918	28.75982	 0.31705	
H	18.61889	27.55585	 0.33708	
H	17.35801	25.37129	 0.28526	
H	16.15023	23.19257	 0.21352	
H	14.95933	21.08565	 0.12860	
H	14.97781	18.61216	 0.04200	
H	16.18321	16.51141	-0.00544	
H	17.35170	14.38936	-0.00955	
H	19.45454	13.08722	 0.04118	
H	21.87445	13.00784	 0.12097	
H	24.36348	12.90683	 0.19971	
H	26.88517	12.84867	 0.26782	
H	23.43449	20.63754	-1.69710	
H	24.19450	20.97982	-1.69923	
Fe	23.82051	20.80512	-0.15736	
103
charge=0, mult=1, Total Energy=-4311.84928 Ha
N	23.32801	18.96791	 0.03853	
N	21.99577	21.33887	 0.02659	
N	25.64672	20.27057	 0.00876	
N	24.31459	22.64158	 0.04101	
C	15.91282	19.17835	 0.03205	
C	15.90165	20.53565	 0.07034	
C	18.31878	14.89617	 0.03817	
C	18.32907	16.33046	 0.02641	
C	17.13457	17.04767	 0.00876	
C	18.38641	19.14785	 0.03770	
C	17.14328	18.44133	 0.02268	
C	18.37032	20.56791	 0.07169	
C	17.12583	21.28074	 0.09637	
C	18.29799	23.41736	 0.16945	
C	17.11046	22.67420	 0.14726	
C	18.31300	24.84251	 0.22430	
C	20.74558	14.83890	 0.10001	
C	19.47228	14.18091	 0.07552	
C	20.78373	16.27274	 0.07699	
C	19.57936	17.02483	 0.04175	
C	20.88813	19.15674	 0.03020	
C	19.62845	18.44900	 0.03302	
C	20.86433	20.60199	 0.04124	
C	19.58779	21.28516	 0.08522	
C	20.74321	23.43060	 0.14106	
C	19.53518	22.70363	 0.13185	
C	20.74463	24.84782	 0.19498	
C	19.49627	25.55803	 0.23850	
C	20.74598	27.66663	 0.29272	
C	19.56046	27.00078	 0.29050	
C	23.18041	14.72942	 0.16297	
C	21.92784	14.10130	 0.14549	
C	23.21409	16.15711	 0.13034	
C	22.02950	16.93990	 0.09106	
C	22.10853	18.38530	 0.05046	
C	23.17299	23.39533	 0.09531	
C	21.94496	22.70554	 0.08467	
C	23.17963	24.79846	 0.14954	
C	21.96837	25.53495	 0.19871	
C	23.23832	27.60830	 0.23301	
C	22.01144	26.97042	 0.24374	
C	25.63255	14.63835	 0.20852	
C	24.40562	14.00051	 0.20527	
C	25.67532	16.07397	 0.16762	
C	24.46373	16.81063	 0.13043	
C	25.69793	18.90373	 0.06211	
C	24.46998	18.21393	 0.08063	
C	25.53415	23.22412	 0.04545	
C	25.61351	24.66936	 0.09065	
C	24.42925	25.45200	 0.14167	
C	25.71560	27.50776	 0.15443	
C	24.46317	26.87957	 0.17891	
C	28.08382	14.60780	 0.23643	
C	26.89832	13.94196	 0.24556	
C	28.14765	16.05072	 0.18844	
C	26.89902	16.76108	 0.15652	
C	28.10800	18.90548	 0.09146	
C	26.90006	18.17847	 0.10700	
C	28.05506	20.32412	 0.05051	
C	26.77821	21.00745	 0.01819	
C	28.01403	23.16049	 0.00973	
C	26.75435	22.45275	 0.01305	
C	28.06321	24.58462	 0.02362	
C	26.85914	25.33658	 0.06996	
C	28.17059	27.42841	 0.06728	
C	26.89748	26.77033	 0.09794	
C	29.33079	16.76628	 0.16787	
C	30.53278	18.93489	 0.09013	
C	29.34542	18.19162	 0.11778	
C	30.51704	20.32854	 0.04482	
C	29.27241	21.04144	 0.03142	
C	30.49908	23.16823	-0.01727	
C	29.25608	22.46164	 0.00321	
C	30.50773	24.56194	-0.02567	
C	29.31339	25.27906	 0.00258	
C	29.32379	26.71329	 0.01970	
C	31.74101	21.07377	 0.01368	
C	31.72958	22.43121	-0.01895	
H	29.02478	14.05166	 0.26343	
H	30.28607	16.23521	 0.18902	
H	31.49387	18.41404	 0.10465	
H	32.68414	20.52155	 0.01825	
H	32.66521	22.99578	-0.04048	
H	31.46003	25.09743	-0.04231	
H	30.29210	27.21965	-0.00171	
H	28.18998	28.52104	 0.08439	
H	25.77048	28.59945	 0.17841	
H	23.28235	28.70021	 0.26355	
H	20.76095	28.75927	 0.33037	
H	18.61972	27.55680	 0.32633	
H	17.35790	25.37348	 0.25411	
H	16.14950	23.19499	 0.17029	
H	14.95860	21.08785	 0.08327	
H	14.97705	18.61387	 0.01428	
H	16.18218	16.51223	-0.00376	
H	17.35037	14.38984	 0.02118	
H	19.45299	13.08823	 0.08867	
H	21.87312	13.00952	 0.16590	
H	24.36179	12.90850	 0.23256	
H	26.88360	12.84921	 0.27990	
H	23.66444	20.41894	-1.69868	
H	23.96273	21.19708	-1.69851	
Fe	23.82043	20.80509	-0.15530	
103
charge=0, mult=1, Total Energy=-4311.78574 Ha
Fe	23.81282	20.78819	-0.28602	
N	23.28214	18.91155	-0.66048	
N	21.96555	21.32705	-0.07211	
N	25.68630	20.26556	-0.66829	
N	24.31236	22.64623	-0.08780	
C	15.90081	19.14751	 0.32637	
C	15.88068	20.50301	 0.26608	
C	18.31883	14.87194	 0.42858	
C	18.32375	16.30150	 0.32933	
C	17.13532	17.02388	 0.36985	
C	18.36861	19.12620	 0.17544	
C	17.13284	18.41416	 0.29086	
C	18.34384	20.54220	 0.12455	
C	17.09848	21.26055	 0.17617	
C	18.27275	23.39704	 0.10306	
C	17.07638	22.64792	 0.15250	
C	18.30048	24.80907	 0.11150	
C	20.74152	14.80199	 0.23666	
C	19.46951	14.15302	 0.39055	
C	20.77001	16.23938	 0.12823	
C	19.56956	16.99400	 0.18673	
C	20.86978	19.11974	-0.05119	
C	19.60870	18.41893	 0.10998	
C	20.83036	20.57866	-0.03728	
C	19.56400	21.25610	 0.04460	
C	20.72466	23.40570	 0.02618	
C	19.51519	22.67955	 0.05396	
C	20.73443	24.81806	 0.05209	
C	19.49833	25.52573	 0.09042	
C	20.74991	27.63237	 0.10981	
C	19.56154	26.96461	 0.11320	
C	23.16803	14.71621	 0.05412	
C	21.92013	14.07058	 0.19616	
C	23.19747	16.12848	-0.10232	
C	21.99903	16.91265	-0.06907	
C	22.03362	18.32816	-0.19277	
C	23.18533	23.37246	-0.03280	
C	21.93187	22.66784	-0.02525	
C	23.18375	24.78741	 0.01608	
C	21.97265	25.51383	 0.04763	
C	23.24680	27.58790	 0.09729	
C	22.01152	26.93774	 0.08289	
C	25.62187	14.63403	 0.05440	
C	24.39359	13.99682	 0.10190	
C	25.65675	16.06099	-0.08157	
C	24.45065	16.77944	-0.19631	
C	25.68684	18.85232	-0.38726	
C	24.48976	18.17913	-0.38203	
C	25.54265	23.22653	-0.05835	
C	25.62352	24.66047	 0.02191	
C	24.43328	25.44267	 0.03610	
C	25.72940	27.50909	 0.12933	
C	24.46710	26.87699	 0.08465	
C	28.06817	14.60347	 0.14316	
C	26.88368	13.93781	 0.15057	
C	28.12912	16.04279	 0.03911	
C	26.89118	16.75479	-0.08862	
C	28.11252	18.89011	-0.12781	
C	26.90399	18.15825	-0.20882	
C	28.06605	20.32157	-0.09715	
C	26.83821	21.02838	-0.21197	
C	28.02410	23.14695	 0.07626	
C	26.76844	22.43438	-0.07541	
C	28.06542	24.57389	 0.14027	
C	26.86843	25.33129	 0.09595	
C	28.18381	27.41458	 0.23181	
C	26.90294	26.76853	 0.14772	
C	29.31276	16.76033	 0.07208	
C	30.53723	18.91132	 0.14719	
C	29.33543	18.18101	 0.01890	
C	30.52557	20.29838	 0.18578	
C	29.28199	21.02141	 0.08779	
C	30.50259	23.14320	 0.27722	
C	29.26208	22.43925	 0.14479	
C	30.50382	24.53390	 0.31812	
C	29.31704	25.25898	 0.24780	
C	29.33154	26.69254	 0.28434	
C	31.74274	21.04745	 0.32756	
C	31.72715	22.40410	 0.36609	
H	29.00927	14.05350	 0.22651	
H	30.26182	16.22734	 0.17565	
H	31.48501	18.37585	 0.24056	
H	32.68324	20.49572	 0.40229	
H	32.65826	22.96767	 0.47046	
H	31.45376	25.06761	 0.40968	
H	30.30055	27.19349	 0.35771	
H	28.21038	28.50703	 0.26227	
H	25.78164	28.60005	 0.16838	
H	23.27675	28.68039	 0.13046	
H	20.76255	28.72571	 0.13189	
H	18.62139	27.52270	 0.13785	
H	17.35222	25.35226	 0.14625	
H	16.11768	23.17110	 0.19176	
H	14.93399	21.04890	 0.29554	
H	14.96932	18.58038	 0.40463	
H	16.18575	16.49070	 0.46820	
H	17.35389	14.37041	 0.54159	
H	19.45188	13.06340	 0.47393	
H	21.88531	12.98325	 0.29760	
H	24.35569	12.90967	 0.21265	
H	26.86467	12.84842	 0.24019	
H	23.19129	18.97211	-1.68753	
H	25.67612	20.37023	-1.69602	
103
charge=0, mult=1, Total Energy=-4311.84780 Ha
N	23.32407	18.94600	 0.03788	
N	21.99159	21.31833	 0.04723	
N	25.64148	20.24817	 0.03553	
N	24.30898	22.62055	 0.03348	
C	15.90830	19.15767	 0.06593	
C	15.89748	20.51470	 0.11083	
C	18.31374	14.87563	 0.02905	
C	18.32441	16.30989	 0.02763	
C	17.12974	17.02738	 0.02092	
C	18.38213	19.12701	 0.05917	
C	17.13867	18.42064	 0.04546	
C	18.36630	20.54671	 0.10060	
C	17.12190	21.25961	 0.13283	
C	18.29459	23.39611	 0.19889	
C	17.10684	22.65286	 0.18469	
C	18.30950	24.82149	 0.24711	
C	20.74055	14.81733	 0.08689	
C	19.46716	14.15982	 0.05950	
C	20.77904	16.25117	 0.07088	
C	19.57472	17.00388	 0.04299	
C	20.88389	19.13589	 0.03984	
C	19.62408	18.42816	 0.04391	
C	20.85983	20.58021	 0.06209	
C	19.58397	21.26381	 0.11136	
C	20.73938	23.40977	 0.15582	
C	19.53147	22.68246	 0.15705	
C	20.74073	24.82743	 0.20024	
C	19.49255	25.53753	 0.24812	
C	20.74181	27.64696	 0.27781	
C	19.55659	26.98065	 0.28957	
C	23.17519	14.70661	 0.15506	
C	21.92264	14.07902	 0.13086	
C	23.20911	16.13458	 0.12642	
C	22.02494	16.91788	 0.08689	
C	22.10513	18.36354	 0.05032	
C	23.16871	23.37508	 0.08913	
C	21.94094	22.68502	 0.09854	
C	23.17511	24.77869	 0.13639	
C	21.96411	25.51513	 0.18917	
C	23.23379	27.58897	 0.20046	
C	22.00716	26.95090	 0.22409	
C	25.62699	14.61578	 0.21834	
C	24.40023	13.97771	 0.20303	
C	25.66983	16.05151	 0.18154	
C	24.45853	16.78793	 0.13554	
C	25.69246	18.88153	 0.08777	
C	24.46465	18.19149	 0.08677	
C	25.52796	23.20302	 0.03779	
C	25.60836	24.64870	 0.07256	
C	24.42444	25.43204	 0.11866	
C	25.71088	27.48760	 0.11318	
C	24.45852	26.86003	 0.14561	
C	28.07791	14.58606	 0.26906	
C	26.89263	13.91975	 0.26506	
C	28.14170	16.02914	 0.22572	
C	26.89326	16.73920	 0.18444	
C	28.10224	18.88415	 0.13223	
C	26.89435	18.15683	 0.13855	
C	28.04943	20.30277	 0.08585	
C	26.77329	20.98633	 0.04344	
C	28.00892	23.13838	 0.01674	
C	26.74911	22.43065	 0.02046	
C	28.05826	24.56266	 0.01436	
C	26.85413	25.31541	 0.04848	
C	28.16590	27.40675	 0.02765	
C	26.89270	26.74926	 0.06292	
C	29.32472	16.74518	 0.21721	
C	30.52698	18.91377	 0.14630	
C	29.33935	18.17052	 0.16766	
C	30.51159	20.30699	 0.09361	
C	29.26703	21.01987	 0.06783	
C	30.49430	23.14591	 0.00443	
C	29.25094	22.43954	 0.02553	
C	30.50309	24.53915	-0.02126	
C	29.30847	25.25664	-0.00860	
C	29.31913	26.69090	-0.00855	
C	31.73587	21.05190	 0.06446	
C	31.72478	22.40889	 0.01873	
H	29.01878	14.03017	 0.30326	
H	30.27998	16.21441	 0.24565	
H	31.48792	18.39294	 0.16907	
H	32.67885	20.49964	 0.08003	
H	32.66054	22.97326	-0.00237	
H	31.45548	25.07443	-0.03899	
H	30.28760	27.19682	-0.03269	
H	28.18550	28.49950	 0.03286	
H	25.76620	28.57944	 0.12799	
H	23.27774	28.68108	 0.22298	
H	20.75657	28.73985	 0.30764	
H	18.61592	27.53656	 0.32880	
H	17.35442	25.35228	 0.28051	
H	16.14605	23.17375	 0.21238	
H	14.95459	21.06697	 0.13110	
H	14.97243	18.59330	 0.05023	
H	16.17726	16.49207	 0.00883	
H	17.34515	14.36969	 0.01077	
H	19.44758	13.06707	 0.06582	
H	21.86741	12.98719	 0.14702	
H	24.35639	12.88563	 0.22697	
H	26.87804	12.82689	 0.29612	
H	23.43090	20.61142	-1.68725	
H	24.19091	20.95375	-1.68982	
Fe	23.81588	20.78320	-0.14785	
101
charge=0, mult=1, Total Energy=-4310.65986 Ha
N	23.32147	18.93803	 0.09529	
N	21.98197	21.32257	 0.09968	
N	25.64884	20.24559	 0.08719	
N	24.30934	22.63012	 0.09158	
C	15.90488	19.15725	 0.12461	
C	15.89303	20.51513	 0.12476	
C	18.31108	14.87445	 0.11604	
C	18.32133	16.30894	 0.11554	
C	17.12633	17.02613	 0.12001	
C	18.37852	19.12676	 0.11474	
C	17.13539	18.41980	 0.11976	
C	18.36116	20.54783	 0.11482	
C	17.11690	21.26134	 0.11997	
C	18.28850	23.40061	 0.11546	
C	17.10147	22.65602	 0.12025	
C	18.30301	24.82766	 0.11552	
C	20.73868	14.81488	 0.10651	
C	19.46463	14.15801	 0.11177	
C	20.77646	16.24870	 0.10590	
C	19.57183	17.00278	 0.11041	
C	20.88066	19.13536	 0.10469	
C	19.62113	18.42767	 0.10986	
C	20.85424	20.58171	 0.10457	
C	19.57791	21.26624	 0.10988	
C	20.73363	23.41598	 0.10529	
C	19.52585	22.68645	 0.11023	
C	20.73486	24.83486	 0.10545	
C	19.48545	25.54475	 0.11064	
C	20.73520	27.65496	 0.10536	
C	19.54961	26.98874	 0.11031	
C	23.17514	14.70270	 0.09672	
C	21.92178	14.07616	 0.10197	
C	23.20875	16.13096	 0.09625	
C	22.02290	16.91423	 0.10079	
C	22.10212	18.36036	 0.10013	
C	23.16482	23.38186	 0.09576	
C	21.93530	22.69107	 0.10024	
C	23.17072	24.78519	 0.09568	
C	21.95822	25.52221	 0.10047	
C	23.22933	27.59531	 0.09501	
C	22.00180	26.95855	 0.10016	
C	25.62901	14.60961	 0.08671	
C	24.40149	13.97284	 0.09185	
C	25.67259	16.04594	 0.08639	
C	24.46010	16.78296	 0.09118	
C	25.69552	18.87709	 0.08663	
C	24.46599	18.18629	 0.09111	
C	25.52869	23.20779	 0.08674	
C	25.60792	24.65392	 0.08608	
C	24.42206	25.43719	 0.09062	
C	25.70903	27.49199	 0.08490	
C	24.45568	26.86545	 0.09015	
C	28.08120	14.57941	 0.07655	
C	26.89562	13.91319	 0.08150	
C	28.14536	16.02340	 0.07622	
C	26.89595	16.73330	 0.08141	
C	28.10496	18.88171	 0.07664	
C	26.89718	18.15217	 0.08157	
C	28.05291	20.30191	 0.07699	
C	26.77657	20.98645	 0.08230	
C	28.00969	23.14049	 0.07702	
C	26.75015	22.43279	 0.08218	
C	28.05899	24.56538	 0.07647	
C	26.85436	25.31946	 0.08097	
C	28.16618	27.41014	 0.07510	
C	26.89213	26.75327	 0.08037	
C	29.32780	16.74050	 0.07135	
C	30.52934	18.91214	 0.06662	
C	29.34231	18.16754	 0.07140	
C	30.51391	20.30682	 0.06690	
C	29.26965	21.02033	 0.07205	
C	30.49543	23.14835	 0.06711	
C	29.25230	22.44139	 0.07214	
C	30.50449	24.54203	 0.06686	
C	29.30949	25.25922	 0.07134	
C	29.31974	26.69371	 0.07084	
C	31.73779	21.05302	 0.06211	
C	31.72594	22.41091	 0.06226	
H	29.02203	14.02233	 0.07270	
H	30.28338	16.20946	 0.06739	
H	31.49060	18.39132	 0.06265	
H	32.68133	20.50142	 0.05837	
H	32.66173	22.97568	 0.05864	
H	31.45693	25.07755	 0.06303	
H	30.28847	27.19977	 0.06688	
H	28.18644	28.50293	 0.07466	
H	25.76453	28.58399	 0.08440	
H	23.27331	28.68772	 0.09467	
H	20.74892	28.74832	 0.10523	
H	18.60878	27.54582	 0.11417	
H	17.34744	25.35870	 0.11947	
H	16.14022	23.17684	 0.12422	
H	14.94949	21.06673	 0.12850	
H	14.96908	18.59247	 0.12824	
H	16.17388	16.49060	 0.12385	
H	17.34234	14.36838	 0.12001	
H	19.44437	13.06522	 0.11222	
H	21.86629	12.98416	 0.10248	
H	24.35750	12.88044	 0.09220	
H	26.88189	12.81983	 0.08164	
Fe	23.81541	20.78408	 0.09344	
103
charge=0, mult=3, Total Energy=-4311.82485 Ha
N	23.32934	18.95138	 0.04352	
N	21.98245	21.34758	 0.05973	
N	25.66034	20.26164	 0.04144	
N	24.31336	22.65800	 0.04791	
C	15.90755	19.17237	-0.00722	
C	15.89074	20.52851	 0.06175	
C	18.31334	14.89357	-0.06490	
C	18.32670	16.32635	-0.05310	
C	17.13542	17.04743	-0.06821	
C	18.38096	19.14937	 0.01397	
C	17.13869	18.43934	-0.02508	
C	18.35928	20.56374	 0.07677	
C	17.11187	21.27928	 0.11069	
C	18.28826	23.41428	 0.22697	
C	17.09418	22.66748	 0.18865	
C	18.31048	24.82727	 0.29936	
C	20.74003	14.82532	 0.03721	
C	19.46370	14.17334	-0.01885	
C	20.77675	16.26326	 0.02876	
C	19.57930	17.01783	-0.01182	
C	20.88413	19.15378	 0.02200	
C	19.62738	18.44741	 0.00489	
C	20.84869	20.59990	 0.05813	
C	19.57951	21.28047	 0.10810	
C	20.73626	23.42512	 0.20096	
C	19.52900	22.69918	 0.18109	
C	20.74315	24.83938	 0.26140	
C	19.50540	25.54714	 0.31416	
C	20.75502	27.65326	 0.35595	
C	19.56680	26.98473	 0.36891	
C	23.17547	14.71921	 0.15213	
C	21.91707	14.08765	 0.10072	
C	23.20915	16.15138	 0.12760	
C	22.02327	16.93284	 0.06688	
C	22.10135	18.37145	 0.03831	
C	23.18474	23.39517	 0.12528	
C	21.94003	22.69516	 0.13412	
C	23.18704	24.80346	 0.18045	
C	21.97579	25.53281	 0.24934	
C	23.24990	27.60546	 0.24815	
C	22.01451	26.95855	 0.28789	
C	25.62975	14.65003	 0.25327	
C	24.39408	14.00324	 0.22032	
C	25.66824	16.07587	 0.21850	
C	24.45654	16.80545	 0.16052	
C	25.70326	18.91384	 0.11117	
C	24.45848	18.21391	 0.10951	
C	25.54127	23.23795	 0.03490	
C	25.61957	24.67644	 0.06802	
C	24.43415	25.45766	 0.14018	
C	25.72600	27.52150	 0.11082	
C	24.46800	26.88974	 0.16904	
C	28.07795	14.62359	 0.31759	
C	26.88965	13.95511	 0.31070	
C	28.13902	16.06134	 0.26649	
C	26.90096	16.76925	 0.22401	
C	28.11455	18.90971	 0.14229	
C	26.90745	18.18368	 0.16764	
C	28.06353	20.32868	 0.07476	
C	26.79402	21.00941	 0.03571	
C	28.01493	23.16214	-0.01682	
C	26.75832	22.45569	 0.00618	
C	28.06291	24.59178	-0.02832	
C	26.86578	25.34617	 0.02326	
C	28.17849	27.43628	-0.02575	
C	26.90257	26.78407	 0.03659	
C	29.33383	16.78127	 0.24599	
C	30.54936	18.94146	 0.13453	
C	29.35557	18.19448	 0.17788	
C	30.53113	20.32994	 0.06170	
C	29.28352	21.04557	 0.03839	
C	30.50337	23.17038	-0.06317	
C	29.26139	22.46017	-0.01880	
C	30.50636	24.56245	-0.10099	
C	29.31521	25.28343	-0.07540	
C	29.32850	26.71624	-0.08202	
C	31.75190	21.08095	 0.00785	
C	31.73461	22.43734	-0.05593	
H	29.01836	14.06731	 0.35670	
H	30.28497	16.24315	 0.27478	
H	31.50936	18.41949	 0.15487	
H	32.69752	20.53311	 0.01976	
H	32.66833	23.00438	-0.09566	
H	31.45861	25.09792	-0.13647	
H	30.29777	27.21958	-0.12626	
H	28.20225	28.52896	-0.02388	
H	25.77900	28.61310	 0.12424	
H	23.28477	28.69787	 0.27272	
H	20.76869	28.74592	 0.39259	
H	18.62666	27.54086	 0.41587	
H	17.35955	25.36528	 0.33591	
H	16.13436	23.18941	 0.21686	
H	14.94524	21.07633	 0.08163	
H	14.97359	18.60547	-0.04322	
H	16.18295	16.51209	-0.09953	
H	17.34379	14.39039	-0.10460	
H	19.43991	13.08066	-0.02079	
H	21.86414	12.99601	 0.11078	
H	24.35935	12.91076	 0.24187	
H	26.87620	12.86234	 0.34435	
H	23.44984	20.63088	-1.72488	
H	24.17748	20.98665	-1.72708	
Fe	23.82065	20.80495	-0.09773	
103
charge=0, mult=3, Total Energy=-4311.80720 Ha
N	23.32014	18.94353	 0.03115	
N	21.99299	21.31430	-0.07018	
N	25.63612	20.24700	-0.04643	
N	24.31264	22.64797	-0.49763	
C	15.90257	19.16461	 0.17483	
C	15.89224	20.52042	 0.19456	
C	18.30840	14.88256	 0.15556	
C	18.32140	16.31634	 0.13424	
C	17.12604	17.03609	 0.14337	
C	18.37808	19.13219	 0.10759	
C	17.13393	18.42659	 0.13899	
C	18.36543	20.55232	 0.11369	
C	17.11808	21.26735	 0.16966	
C	18.29627	23.39895	 0.17018	
C	17.10348	22.65598	 0.20186	
C	18.31232	24.82006	 0.21064	
C	20.73647	14.82047	 0.14990	
C	19.46109	14.16540	 0.16347	
C	20.77537	16.25440	 0.11952	
C	19.57034	17.00810	 0.11054	
C	20.87807	19.14145	 0.04174	
C	19.61765	18.43249	 0.08435	
C	20.85496	20.57763	 0.00414	
C	19.58124	21.26499	 0.06770	
C	20.73228	23.41628	 0.03330	
C	19.53045	22.68653	 0.09156	
C	20.73756	24.82704	 0.07232	
C	19.49458	25.53908	 0.17056	
C	20.74133	27.64858	 0.19662	
C	19.55696	26.98086	 0.22459	
C	23.17264	14.70599	 0.15214	
C	21.91678	14.08046	 0.16622	
C	23.20541	16.13655	 0.11920	
C	22.02079	16.91960	 0.10246	
C	22.09913	18.36643	 0.05428	
C	23.12894	23.39932	-0.19370	
C	21.94516	22.69175	-0.07875	
C	23.16845	24.79311	-0.09478	
C	21.96353	25.52351	 0.03091	
C	23.23520	27.59101	 0.09437	
C	22.00474	26.95375	 0.10540	
C	25.62535	14.62264	 0.14385	
C	24.39637	13.98011	 0.16581	
C	25.66557	16.05412	 0.10678	
C	24.45563	16.78855	 0.09673	
C	25.68851	18.89055	 0.01308	
C	24.46317	18.19303	 0.05343	
C	25.58494	23.24179	-0.13924	
C	25.62181	24.65782	-0.05292	
C	24.42469	25.44616	-0.06995	
C	25.71348	27.50259	 0.11632	
C	24.45847	26.86255	 0.03656	
C	28.07673	14.59770	 0.13073	
C	26.89178	13.92899	 0.15406	
C	28.13702	16.03927	 0.09291	
C	26.89193	16.74762	 0.07810	
C	28.10300	18.89190	 0.02161	
C	26.89618	18.16268	 0.03480	
C	28.04744	20.31715	-0.00002	
C	26.78049	20.99511	-0.04802	
C	28.02205	23.15293	 0.03902	
C	26.75689	22.44909	-0.05700	
C	28.06350	24.57739	 0.09351	
C	26.86330	25.33248	 0.06963	
C	28.17021	27.41908	 0.22530	
C	26.89638	26.76725	 0.13592	
C	29.32221	16.75910	 0.07532	
C	30.53570	18.92311	 0.05725	
C	29.34023	18.17937	 0.04753	
C	30.51724	20.31441	 0.06294	
C	29.27250	21.03069	 0.03775	
C	30.50203	23.15643	 0.13470	
C	29.25918	22.44770	 0.06943	
C	30.50614	24.54788	 0.18886	
C	29.31544	25.27080	 0.17545	
C	29.32410	26.70098	 0.24158	
C	31.74094	21.06250	 0.10742	
C	31.73108	22.41980	 0.14567	
H	29.01878	14.04269	 0.14055	
H	30.27650	16.22567	 0.09076	
H	31.49483	18.39960	 0.07655	
H	32.68384	20.50986	 0.11854	
H	32.66703	22.98297	 0.18734	
H	31.45862	25.08131	 0.24474	
H	30.29155	27.20553	 0.30744	
H	28.19096	28.51056	 0.27808	
H	25.75824	28.59245	 0.18266	
H	23.27974	28.68136	 0.15945	
H	20.75645	28.74070	 0.24569	
H	18.61660	27.53400	 0.29503	
H	17.35898	25.35084	 0.27896	
H	16.14558	23.18007	 0.25217	
H	14.95059	21.07394	 0.22959	
H	14.96732	18.59927	 0.19322	
H	16.17396	16.50008	 0.16366	
H	17.33888	14.37820	 0.16841	
H	19.44005	13.07282	 0.18201	
H	21.86032	12.98896	 0.18998	
H	24.35586	12.88809	 0.19237	
H	26.88039	12.83595	 0.18211	
H	23.79964	20.53159	-1.64198	
H	24.33852	22.53676	-1.52329	
Fe	23.78984	20.75435	-0.18165	
103
charge=0, mult=3, Total Energy=-4311.80720 Ha
N	23.32014	18.94350	 0.03125	
N	21.99298	21.31431	-0.07023	
N	25.63616	20.24696	-0.04606	
N	24.31262	22.64790	-0.49755	
C	15.90255	19.16463	 0.17504	
C	15.89222	20.52044	 0.19476	
C	18.30835	14.88256	 0.15536	
C	18.32135	16.31634	 0.13418	
C	17.12599	17.03610	 0.14340	
C	18.37805	19.13220	 0.10770	
C	17.13390	18.42659	 0.13912	
C	18.36541	20.55232	 0.11379	
C	17.11806	21.26737	 0.16977	
C	18.29625	23.39898	 0.17008	
C	17.10346	22.65600	 0.20187	
C	18.31231	24.82009	 0.21040	
C	20.73644	14.82046	 0.14973	
C	19.46104	14.16539	 0.16320	
C	20.77533	16.25439	 0.11946	
C	19.57030	17.00809	 0.11051	
C	20.87806	19.14145	 0.04184	
C	19.61762	18.43248	 0.08441	
C	20.85495	20.57763	 0.00422	
C	19.58123	21.26499	 0.06775	
C	20.73226	23.41628	 0.03319	
C	19.53042	22.68655	 0.09150	
C	20.73756	24.82705	 0.07207	
C	19.49457	25.53909	 0.17023	
C	20.74133	27.64862	 0.19602	
C	19.55696	26.98089	 0.22409	
C	23.17260	14.70595	 0.15212	
C	21.91672	14.08043	 0.16607	
C	23.20537	16.13651	 0.11924	
C	22.02075	16.91959	 0.10248	
C	22.09910	18.36642	 0.05438	
C	23.12893	23.39931	-0.19365	
C	21.94515	22.69176	-0.07880	
C	23.16846	24.79312	-0.09498	
C	21.96353	25.52353	 0.03060	
C	23.23520	27.59104	 0.09372	
C	22.00475	26.95378	 0.10487	
C	25.62532	14.62262	 0.14406	
C	24.39633	13.98009	 0.16587	
C	25.66556	16.05410	 0.10704	
C	24.45560	16.78853	 0.09689	
C	25.68850	18.89055	 0.01341	
C	24.46315	18.19300	 0.05360	
C	25.58494	23.24177	-0.13928	
C	25.62183	24.65782	-0.05318	
C	24.42470	25.44617	-0.07029	
C	25.71350	27.50262	 0.11557	
C	24.45847	26.86257	 0.03597	
C	28.07670	14.59768	 0.13120	
C	26.89175	13.92897	 0.15439	
C	28.13701	16.03925	 0.09343	
C	26.89192	16.74760	 0.07851	
C	28.10301	18.89187	 0.02213	
C	26.89618	18.16266	 0.03523	
C	28.04745	20.31713	 0.00041	
C	26.78049	20.99507	-0.04771	
C	28.02205	23.15293	 0.03910	
C	26.75688	22.44908	-0.05686	
C	28.06350	24.57740	 0.09331	
C	26.86331	25.33250	 0.06926	
C	28.17023	27.41913	 0.22455	
C	26.89639	26.76729	 0.13529	
C	29.32220	16.75908	 0.07598	
C	30.53570	18.92310	 0.05797	
C	29.34024	18.17934	 0.04817	
C	30.51724	20.31439	 0.06355	
C	29.27251	21.03068	 0.03819	
C	30.50202	23.15644	 0.13492	
C	29.25918	22.44770	 0.06969	
C	30.50615	24.54790	 0.18881	
C	29.31545	25.27082	 0.17517	
C	29.32411	26.70102	 0.24100	
C	31.74094	21.06249	 0.10806	
C	31.73108	22.41980	 0.14610	
H	29.01873	14.04265	 0.14110	
H	30.27647	16.22562	 0.09151	
H	31.49484	18.39961	 0.07739	
H	32.68384	20.50986	 0.11933	
H	32.66703	22.98296	 0.18777	
H	31.45861	25.08133	 0.24464	
H	30.29155	27.20559	 0.30678	
H	28.19100	28.51062	 0.27709	
H	25.75827	28.59249	 0.18171	
H	23.27973	28.68140	 0.15864	
H	20.75642	28.74074	 0.24493	
H	18.61661	27.53405	 0.29446	
H	17.35899	25.35090	 0.27866	
H	16.14556	23.18008	 0.25217	
H	14.95057	21.07395	 0.22984	
H	14.96729	18.59931	 0.19349	
H	16.17392	16.50011	 0.16369	
H	17.33885	14.37818	 0.16814	
H	19.43998	13.07282	 0.18163	
H	21.86026	12.98893	 0.18974	
H	24.35586	12.88807	 0.19237	
H	26.88036	12.83594	 0.18240	
H	23.80107	20.53145	-1.64184	
H	24.33843	22.53679	-1.52322	
Fe	23.78975	20.75427	-0.18160	
103
charge=0, mult=3, Total Energy=-4311.80430 Ha
Fe	23.80796	20.79513	-0.26561	
N	23.28330	18.91136	-0.64773	
N	21.96629	21.33241	-0.07670	
N	25.68553	20.26450	-0.65401	
N	24.30767	22.64794	-0.09073	
C	15.90538	19.14941	 0.36133	
C	15.88430	20.50438	 0.29037	
C	18.32426	14.87387	 0.46378	
C	18.32883	16.30362	 0.36224	
C	17.14073	17.02602	 0.40876	
C	18.37215	19.12745	 0.19621	
C	17.13749	18.41618	 0.32309	
C	18.34665	20.54390	 0.13530	
C	17.10111	21.26165	 0.18653	
C	18.27272	23.39832	 0.08677	
C	17.07747	22.64910	 0.14963	
C	18.29927	24.81204	 0.08260	
C	20.74509	14.80236	 0.24944	
C	19.47400	14.15432	 0.41552	
C	20.77359	16.23972	 0.14215	
C	19.57364	16.99544	 0.20919	
C	20.87199	19.12089	-0.03975	
C	19.61140	18.42002	 0.12775	
C	20.83188	20.57934	-0.03493	
C	19.56565	21.25766	 0.04443	
C	20.72219	23.41108	-0.00014	
C	19.51459	22.68186	 0.03886	
C	20.73194	24.82291	 0.01717	
C	19.49486	25.53019	 0.05368	
C	20.74681	27.63749	 0.06674	
C	19.55857	26.96988	 0.06969	
C	23.16988	14.71353	 0.04139	
C	21.92251	14.06959	 0.19609	
C	23.19892	16.12586	-0.11143	
C	22.00174	16.91164	-0.06286	
C	22.03461	18.32773	-0.18309	
C	23.17884	23.37811	-0.05187	
C	21.93030	22.67654	-0.04513	
C	23.18039	24.79208	-0.00921	
C	21.96966	25.51829	 0.01317	
C	23.24478	27.59023	 0.07004	
C	22.00937	26.94280	 0.04705	
C	25.62442	14.62760	 0.01715	
C	24.39562	13.99215	 0.07364	
C	25.65988	16.05506	-0.11437	
C	24.45299	16.77420	-0.21776	
C	25.68934	18.84588	-0.39788	
C	24.49391	18.17338	-0.39345	
C	25.54147	23.22537	-0.05405	
C	25.62138	24.65968	 0.02353	
C	24.43162	25.44417	 0.02270	
C	25.72777	27.50865	 0.12788	
C	24.46596	26.87746	 0.07002	
C	28.07176	14.59690	 0.09491	
C	26.88718	13.93110	 0.10222	
C	28.13298	16.03724	 0.00210	
C	26.89431	16.74898	-0.12109	
C	28.11383	18.88754	-0.13620	
C	26.90693	18.15358	-0.22946	
C	28.06545	20.31878	-0.09025	
C	26.83797	21.02728	-0.20120	
C	28.02196	23.14525	 0.09479	
C	26.76645	22.43306	-0.06255	
C	28.06270	24.57155	 0.16170	
C	26.86560	25.32971	 0.10791	
C	28.18087	27.41227	 0.25605	
C	26.90068	26.76682	 0.15893	
C	29.31548	16.75619	 0.04399	
C	30.53689	18.90889	 0.14677	
C	29.33663	18.17811	 0.00640	
C	30.52356	20.29566	 0.19813	
C	29.27995	21.01863	 0.10186	
C	30.49854	23.14014	 0.30962	
C	29.25901	22.43662	 0.16737	
C	30.49959	24.53058	 0.35647	
C	29.31320	25.25619	 0.27995	
C	29.32779	26.68976	 0.31893	
C	31.73963	21.04449	 0.35142	
C	31.72315	22.40069	 0.40016	
H	29.01290	14.04601	 0.17153	
H	30.26516	16.22369	 0.14421	
H	31.48512	18.37393	 0.23864	
H	32.68015	20.49279	 0.42595	
H	32.65346	22.96390	 0.51296	
H	31.44897	25.06382	 0.45588	
H	30.29624	27.19027	 0.40173	
H	28.20751	28.50467	 0.28740	
H	25.78062	28.59955	 0.16696	
H	23.27648	28.68271	 0.10237	
H	20.75926	28.73088	 0.08554	
H	18.61851	27.52821	 0.09073	
H	17.35010	25.35372	 0.11637	
H	16.11843	23.17161	 0.18912	
H	14.93761	21.05014	 0.32111	
H	14.97464	18.58259	 0.44969	
H	16.19190	16.49319	 0.51545	
H	17.36010	14.37295	 0.58565	
H	19.45640	13.06473	 0.49922	
H	21.88710	12.98217	 0.29645	
H	24.35700	12.90472	 0.18126	
H	26.86895	12.84117	 0.18507	
H	23.18668	18.99764	-1.67254	
H	25.65542	20.38813	-1.67942	
103
charge=0, mult=3, Total Energy=-4311.79026 Ha
N	23.32036	18.90665	-0.24342	
N	22.00519	21.31186	-0.12408	
N	25.62177	20.24546	-0.12539	
N	24.31128	22.65214	-0.41100	
C	15.90008	19.15282	 0.09889	
C	15.89207	20.50958	 0.11505	
C	18.29808	14.86641	 0.18218	
C	18.30991	16.29879	 0.11411	
C	17.12055	17.02201	 0.10214	
C	18.37318	19.12013	 0.03582	
C	17.12930	18.41502	 0.07384	
C	18.36430	20.54207	 0.04402	
C	17.11762	21.25665	 0.10124	
C	18.29148	23.38965	 0.14794	
C	17.09829	22.64629	 0.15408	
C	18.30906	24.80846	 0.22484	
C	20.72822	14.79837	 0.18699	
C	19.44944	14.14748	 0.22043	
C	20.76263	16.23208	 0.10482	
C	19.56328	16.98987	 0.07096	
C	20.87476	19.12053	-0.05599	
C	19.60854	18.41429	 0.01224	
C	20.85756	20.57493	-0.06495	
C	19.58500	21.25492	 0.01231	
C	20.72879	23.41014	 0.03535	
C	19.52759	22.67860	 0.06351	
C	20.73604	24.82020	 0.11836	
C	19.49303	25.52876	 0.22022	
C	20.74155	27.63712	 0.31406	
C	19.55661	26.96809	 0.31425	
C	23.16966	14.69816	 0.19457	
C	21.90952	14.06453	 0.23096	
C	23.20260	16.11902	 0.09112	
C	22.00771	16.90018	 0.04436	
C	22.05270	18.32360	-0.07036	
C	23.12936	23.40361	-0.14100	
C	21.94272	22.68838	-0.07826	
C	23.17017	24.79245	-0.01352	
C	21.96296	25.51909	 0.11232	
C	23.23851	27.58358	 0.21637	
C	22.00589	26.94588	 0.21543	
C	25.62712	14.61504	 0.24053	
C	24.39359	13.97559	 0.26203	
C	25.66964	16.04145	 0.14395	
C	24.45954	16.76923	 0.06178	
C	25.69064	18.87602	-0.06590	
C	24.49382	18.16023	-0.05508	
C	25.58870	23.24239	-0.13008	
C	25.62641	24.65933	-0.01879	
C	24.42843	25.44334	 0.01165	
C	25.72139	27.49719	 0.18855	
C	24.46222	26.85942	 0.13374	
C	28.07825	14.59359	 0.27499	
C	26.89296	13.92424	 0.30512	
C	28.14096	16.03205	 0.17838	
C	26.89748	16.73980	 0.10972	
C	28.10552	18.88114	 0.01482	
C	26.90358	18.15101	 0.01670	
C	28.04447	20.30637	-0.03161	
C	26.77300	20.98395	-0.09224	
C	28.02372	23.14724	-0.00491	
C	26.75581	22.44306	-0.08584	
C	28.06804	24.57176	 0.05839	
C	26.87008	25.33005	 0.07504	
C	28.18176	27.41409	 0.21868	
C	26.90381	26.76410	 0.16130	
C	29.32721	16.75210	 0.15220	
C	30.53703	18.91478	 0.07119	
C	29.34365	18.16919	 0.07707	
C	30.51485	20.30515	 0.03646	
C	29.26815	21.02017	-0.00163	
C	30.50283	23.14674	 0.05728	
C	29.25885	22.44013	 0.01171	
C	30.51042	24.53924	 0.10474	
C	29.32218	25.26354	 0.11676	
C	29.33370	26.69438	 0.19358	
C	31.73975	21.05283	 0.05503	
C	31.73176	22.41012	 0.06511	
H	29.01979	14.03992	 0.32600	
H	30.28154	16.22080	 0.20098	
H	31.49750	18.39477	 0.10907	
H	32.68179	20.49886	 0.07011	
H	32.66827	22.97343	 0.08758	
H	31.46499	25.07045	 0.14397	
H	30.30349	27.19694	 0.23685	
H	28.20595	28.50490	 0.28257	
H	25.76822	28.58624	 0.26706	
H	23.28213	28.67271	 0.30005	
H	20.75454	28.72775	 0.39044	
H	18.61611	27.52044	 0.39050	
H	17.35541	25.33851	 0.29585	
H	16.13906	23.16727	 0.20798	
H	14.95051	21.06366	 0.14518	
H	14.96360	18.58929	 0.11562	
H	16.16618	16.49008	 0.13240	
H	17.32805	14.36326	 0.20962	
H	19.42488	13.05632	 0.27822	
H	21.85921	12.97494	 0.30090	
H	24.35239	12.88581	 0.33751	
H	26.88257	12.83339	 0.37963	
H	23.38544	19.37860	-1.22450	
H	24.29809	22.45632	-1.43531	
Fe	23.80495	20.77595	-0.23068	
101
charge=0, mult=3, Total Energy=-4310.71458 Ha
N	23.32427	18.94181	 0.09504	
N	21.98570	21.32312	 0.10035	
N	25.64512	20.24503	 0.08652	
N	24.30654	22.62635	 0.09183	
C	15.90578	19.15755	 0.12438	
C	15.89431	20.51534	 0.12457	
C	18.31194	14.87523	 0.11601	
C	18.32231	16.30961	 0.11549	
C	17.12754	17.02683	 0.11987	
C	18.37965	19.12710	 0.11478	
C	17.13632	18.42034	 0.11965	
C	18.36291	20.54811	 0.11493	
C	17.11841	21.26133	 0.11996	
C	18.28967	23.40012	 0.11566	
C	17.10245	22.65579	 0.12028	
C	18.30357	24.82746	 0.11565	
C	20.73962	14.81664	 0.10664	
C	19.46569	14.15934	 0.11185	
C	20.77776	16.25052	 0.10597	
C	19.57272	17.00381	 0.11045	
C	20.88188	19.13618	 0.10483	
C	19.62131	18.42790	 0.10994	
C	20.85579	20.58076	 0.10491	
C	19.58006	21.26587	 0.11017	
C	20.73339	23.41698	 0.10577	
C	19.52667	22.68633	 0.11059	
C	20.73457	24.83543	 0.10576	
C	19.48515	25.54542	 0.11081	
C	20.73480	27.65560	 0.10527	
C	19.54922	26.98950	 0.11030	
C	23.17542	14.70443	 0.09685	
C	21.92222	14.07756	 0.10217	
C	23.20921	16.13219	 0.09622	
C	22.02389	16.91685	 0.10079	
C	22.10235	18.36282	 0.10008	
C	23.16143	23.38270	 0.09617	
C	21.93585	22.69439	 0.10083	
C	23.16982	24.78551	 0.09591	
C	21.95776	25.52252	 0.10067	
C	23.22920	27.59437	 0.09486	
C	22.00135	26.95890	 0.10014	
C	25.62946	14.60925	 0.08672	
C	24.40161	13.97378	 0.09201	
C	25.67306	16.04564	 0.08619	
C	24.46099	16.78265	 0.09095	
C	25.69496	18.87377	 0.08604	
C	24.46938	18.18546	 0.09070	
C	25.52846	23.20534	 0.08679	
C	25.60692	24.65131	 0.08608	
C	24.42160	25.43596	 0.09065	
C	25.70859	27.49059	 0.08471	
C	24.45540	26.86372	 0.09002	
C	28.08160	14.57866	 0.07655	
C	26.89601	13.91256	 0.08159	
C	28.14567	16.02273	 0.07605	
C	26.89625	16.73273	 0.08110	
C	28.10415	18.88182	 0.07627	
C	26.89742	18.15117	 0.08110	
C	28.05075	20.30228	 0.07670	
C	26.77503	20.98739	 0.08196	
C	28.00951	23.14026	 0.07693	
C	26.74893	22.43197	 0.08204	
C	28.05809	24.56434	 0.07643	
C	26.85305	25.31764	 0.08090	
C	28.16512	27.40881	 0.07504	
C	26.89120	26.75152	 0.08024	
C	29.32724	16.74069	 0.07121	
C	30.52837	18.91236	 0.06659	
C	29.34115	18.16803	 0.07120	
C	30.51240	20.30683	 0.06691	
C	29.26790	21.02004	 0.07194	
C	30.49450	23.14782	 0.06723	
C	29.25116	22.44106	 0.07210	
C	30.50327	24.54132	 0.06701	
C	29.30850	25.25855	 0.07140	
C	29.31887	26.69292	 0.07088	
C	31.73650	21.05282	 0.06230	
C	31.72503	22.41060	 0.06250	
H	29.02241	14.02163	 0.07280	
H	30.28324	16.21046	 0.06738	
H	31.48959	18.39159	 0.06274	
H	32.67979	20.50088	 0.05866	
H	32.66081	22.97533	 0.05900	
H	31.45567	25.07689	 0.06328	
H	30.28750	27.19910	 0.06699	
H	28.18482	28.50157	 0.07457	
H	25.76410	28.58253	 0.08413	
H	23.27421	28.68671	 0.09436	
H	20.74875	28.74891	 0.10497	
H	18.60841	27.54652	 0.11405	
H	17.34758	25.35770	 0.11948	
H	16.14123	23.17657	 0.12412	
H	14.95102	21.06728	 0.12821	
H	14.97000	18.59282	 0.12788	
H	16.17514	16.49126	 0.12361	
H	17.34331	14.36906	 0.11990	
H	19.44599	13.06658	 0.11231	
H	21.86672	12.98562	 0.10274	
H	24.35660	12.88145	 0.09250	
H	26.88207	12.81925	 0.08188	
Fe	23.81541	20.78408	 0.09344	
103
charge=2, mult=5, Total Energy=-4311.53892 Ha
N	23.32994	18.95799	 0.12810	
N	21.98782	21.34418	 0.13251	
N	25.65530	20.26505	 0.11843	
N	24.31290	22.65103	 0.13495	
C	15.91260	19.17281	 0.13140	
C	15.89982	20.53037	 0.09712	
C	18.31903	14.89573	 0.23246	
C	18.33295	16.32826	 0.20215	
C	17.13992	17.04791	 0.18974	
C	18.38780	19.14852	 0.14066	
C	17.14438	18.44080	 0.15450	
C	18.37037	20.56195	 0.11150	
C	17.12391	21.27496	 0.08890	
C	18.30088	23.41298	 0.06713	
C	17.10984	22.66617	 0.06355	
C	18.31444	24.83260	 0.05445	
C	20.74484	14.83779	 0.19743	
C	19.47271	14.17937	 0.22966	
C	20.78268	16.27322	 0.17788	
C	19.58372	17.02262	 0.17986	
C	20.88437	19.15321	 0.14193	
C	19.62946	18.44750	 0.15421	
C	20.85533	20.59509	 0.12799	
C	19.58890	21.27992	 0.10926	
C	20.73933	23.42921	 0.10051	
C	19.53708	22.69916	 0.09070	
C	20.74285	24.84482	 0.09317	
C	19.50110	25.55575	 0.07004	
C	20.74617	27.66374	 0.09180	
C	19.55938	26.99600	 0.06802	
C	23.18250	14.73233	 0.14419	
C	21.92616	14.10254	 0.18022	
C	23.21452	16.15964	 0.13499	
C	22.02893	16.94151	 0.15209	
C	22.10158	18.37947	 0.14149	
C	23.17266	23.39858	 0.12854	
C	21.94206	22.70673	 0.12094	
C	23.18019	24.80164	 0.12956	
C	21.96889	25.53432	 0.11273	
C	23.24083	27.60289	 0.14485	
C	22.00664	26.96484	 0.11662	
C	25.63614	14.64454	 0.08045	
C	24.40216	14.00631	 0.11552	
C	25.67383	16.07503	 0.08058	
C	24.46267	16.80757	 0.10766	
C	25.70078	18.90259	 0.09969	
C	24.47016	18.21063	 0.11168	
C	25.54139	23.22954	 0.14131	
C	25.61417	24.66747	 0.15603	
C	24.42851	25.44945	 0.14994	
C	25.71720	27.50639	 0.19125	
C	24.46064	26.87672	 0.16284	
C	28.08302	14.61369	 0.01542	
C	26.89642	13.94583	 0.04506	
C	28.14125	16.05390	 0.02168	
C	26.89971	16.76467	 0.05532	
C	28.10549	18.91032	 0.05364	
C	26.90332	18.18021	 0.06833	
C	28.05392	20.32943	 0.07877	
C	26.78770	21.01414	 0.10965	
C	28.01363	23.16161	 0.13529	
C	26.75866	22.45591	 0.13003	
C	28.05956	24.58637	 0.16519	
C	26.86059	25.33571	 0.17439	
C	28.17093	27.42945	 0.22209	
C	26.89861	26.77108	 0.19768	
C	29.32781	16.77715	 0.00088	
C	30.53251	18.94350	 0.01002	
C	29.34150	18.19666	 0.01884	
C	30.51867	20.33459	 0.04083	
C	29.27242	21.04744	 0.07522	
C	30.49865	23.16847	 0.11663	
C	29.25518	22.46072	 0.10980	
C	30.50337	24.56120	 0.15629	
C	29.31044	25.28073	 0.17989	
C	29.32460	26.71314	 0.21423	
C	31.74279	21.07917	 0.04306	
C	31.73026	22.43660	 0.08208	
H	29.02423	14.05919	-0.01107	
H	30.28228	16.24576	-0.02505	
H	31.49158	18.42046	-0.01650	
H	32.68506	20.52716	 0.01607	
H	32.66397	23.00366	 0.08663	
H	31.45522	25.09692	 0.16493	
H	30.29354	27.21707	 0.23047	
H	28.18917	28.52153	 0.24435	
H	25.76868	28.59810	 0.20570	
H	23.28330	28.69494	 0.15168	
H	20.76164	28.75648	 0.09228	
H	18.61804	27.55062	 0.04930	
H	17.35983	25.36407	 0.03660	
H	16.15062	23.18930	 0.04560	
H	14.95741	21.08250	 0.07862	
H	14.97889	18.60580	 0.14059	
H	16.18813	16.51220	 0.20379	
H	17.35028	14.39168	 0.25452	
H	19.45462	13.08723	 0.24905	
H	21.87483	13.01080	 0.19207	
H	24.35984	12.91424	 0.11967	
H	26.88100	12.85309	 0.04248	
H	23.59586	21.11714	-2.43184	
H	24.04098	20.49425	-2.43354	
Fe	23.82156	20.80461	 0.12752	
103
charge=2, mult=5, Total Energy=-4311.45634 Ha
N	23.32917	18.93811	 0.06164	
N	21.98007	21.33128	-0.08643	
N	25.64517	20.24031	-0.05578	
N	24.31682	22.64597	-0.44762	
C	15.89530	19.16271	 0.15134	
C	15.87766	20.51732	 0.14270	
C	18.30753	14.89832	 0.22483	
C	18.32820	16.32478	 0.18059	
C	17.12874	17.04716	 0.17317	
C	18.37916	19.14410	 0.10169	
C	17.13143	18.43168	 0.14017	
C	18.35578	20.55247	 0.07949	
C	17.10218	21.26770	 0.11387	
C	18.28442	23.39869	 0.09696	
C	17.08389	22.65062	 0.12650	
C	18.30107	24.80385	 0.13565	
C	20.73207	14.82845	 0.20704	
C	19.46173	14.17565	 0.23757	
C	20.77393	16.26135	 0.16148	
C	19.57860	17.01596	 0.14697	
C	20.87911	19.14796	 0.05342	
C	19.62604	18.44334	 0.09859	
C	20.84490	20.58469	-0.00881	
C	19.57557	21.26888	 0.02852	
C	20.72185	23.41218	-0.02168	
C	19.52290	22.68381	 0.03114	
C	20.73189	24.82097	 0.03074	
C	19.50000	25.53348	 0.11617	
C	20.74895	27.63144	 0.18723	
C	19.55355	26.96155	 0.18578	
C	23.17251	14.71344	 0.18391	
C	21.91270	14.08488	 0.21864	
C	23.20540	16.14637	 0.14270	
C	22.02373	16.92854	 0.13256	
C	22.10143	18.36574	 0.08058	
C	23.13675	23.40252	-0.20218	
C	21.92882	22.68578	-0.11445	
C	23.17315	24.78259	-0.07741	
C	21.96141	25.51411	 0.02656	
C	23.24540	27.57363	 0.13750	
C	21.99591	26.93052	 0.11571	
C	25.63430	14.64302	 0.13720	
C	24.38442	13.99222	 0.18244	
C	25.66460	16.05982	 0.09584	
C	24.45183	16.79344	 0.10209	
C	25.69987	18.90049	 0.00276	
C	24.45739	18.19448	 0.06292	
C	25.58989	23.24019	-0.12397	
C	25.62662	24.65399	-0.01845	
C	24.43283	25.43525	-0.02785	
C	25.71893	27.49549	 0.18385	
C	24.46476	26.85233	 0.08953	
C	28.07637	14.61733	 0.08816	
C	26.88319	13.94433	 0.12989	
C	28.12413	16.04628	 0.04945	
C	26.89570	16.75582	 0.05041	
C	28.10526	18.89837	-0.01680	
C	26.90324	18.17148	 0.00807	
C	28.05178	20.31843	-0.03189	
C	26.79220	20.99548	-0.06326	
C	28.02484	23.15002	 0.03646	
C	26.76428	22.44720	-0.06111	
C	28.06614	24.57383	 0.11323	
C	26.86997	25.32850	 0.10707	
C	28.17378	27.41233	 0.29230	
C	26.90375	26.76056	 0.19482	
C	29.32790	16.77925	 0.01872	
C	30.54882	18.93054	-0.00134	
C	29.34504	18.18318	-0.00529	
C	30.52964	20.31985	 0.01661	
C	29.28267	21.03494	 0.00460	
C	30.51045	23.15595	 0.12470	
C	29.26454	22.44434	 0.05342	
C	30.51173	24.54406	 0.20085	
C	29.31819	25.26662	 0.20339	
C	29.32907	26.69264	 0.29411	
C	31.75318	21.06654	 0.06367	
C	31.74068	22.42345	 0.12004	
H	29.01799	14.06311	 0.08543	
H	30.27839	16.23976	 0.02322	
H	31.50551	18.40365	 0.00682	
H	32.69565	20.51408	 0.06375	
H	32.67459	22.98872	 0.16542	
H	31.46251	25.07885	 0.26203	
H	30.29631	27.19544	 0.36656	
H	28.19407	28.50234	 0.36240	
H	25.75981	28.58421	 0.26192	
H	23.28373	28.66298	 0.21636	
H	20.76633	28.72225	 0.24668	
H	18.61428	27.51653	 0.24432	
H	17.35096	25.34111	 0.19188	
H	16.12755	23.17736	 0.16317	
H	14.93467	21.06841	 0.15887	
H	14.96460	18.59109	 0.17344	
H	16.17919	16.50797	 0.19928	
H	17.33740	14.39714	 0.24857	
H	19.43805	13.08398	 0.27081	
H	21.85736	12.99409	 0.25211	
H	24.34948	12.90056	 0.21368	
H	26.87079	12.85210	 0.15973	
H	23.72738	20.50142	-1.55532	
H	24.34157	22.45628	-1.46804	
Fe	23.79898	20.76155	-0.10940	
103
charge=2, mult=5, Total Energy=-4311.45634 Ha
N	23.32917	18.93794	 0.06030	
N	21.98011	21.33129	-0.08553	
N	25.64528	20.24031	-0.05652	
N	24.31688	22.64599	-0.44658	
C	15.89532	19.16272	 0.15164	
C	15.87765	20.51733	 0.14248	
C	18.30754	14.89833	 0.22637	
C	18.32819	16.32478	 0.18166	
C	17.12874	17.04716	 0.17418	
C	18.37916	19.14410	 0.10191	
C	17.13143	18.43168	 0.14069	
C	18.35576	20.55245	 0.07933	
C	17.10216	21.26772	 0.11345	
C	18.28442	23.39872	 0.09624	
C	17.08387	22.65063	 0.12572	
C	18.30105	24.80386	 0.13467	
C	20.73208	14.82841	 0.20790	
C	19.46172	14.17566	 0.23901	
C	20.77391	16.26131	 0.16200	
C	19.57860	17.01594	 0.14760	
C	20.87909	19.14793	 0.05343	
C	19.62603	18.44331	 0.09883	
C	20.84488	20.58464	-0.00867	
C	19.57557	21.26886	 0.02836	
C	20.72187	23.41218	-0.02178	
C	19.52292	22.68381	 0.03081	
C	20.73189	24.82099	 0.03037	
C	19.50001	25.53353	 0.11533	
C	20.74894	27.63150	 0.18619	
C	19.55353	26.96159	 0.18463	
C	23.17252	14.71340	 0.18380	
C	21.91269	14.08484	 0.21921	
C	23.20539	16.14633	 0.14223	
C	22.02371	16.92849	 0.13247	
C	22.10139	18.36568	 0.08019	
C	23.13684	23.40250	-0.20144	
C	21.92887	22.68577	-0.11399	
C	23.17317	24.78263	-0.07713	
C	21.96143	25.51415	 0.02636	
C	23.24544	27.57369	 0.13694	
C	21.99589	26.93057	 0.11512	
C	25.63432	14.64300	 0.13646	
C	24.38439	13.99220	 0.18210	
C	25.66461	16.05976	 0.09478	
C	24.45183	16.79337	 0.10101	
C	25.69989	18.90049	 0.00155	
C	24.45738	18.19440	 0.06155	
C	25.58996	23.24021	-0.12362	
C	25.62667	24.65405	-0.01824	
C	24.43286	25.43526	-0.02772	
C	25.71898	27.49557	 0.18346	
C	24.46477	26.85238	 0.08928	
C	28.07638	14.61732	 0.08750	
C	26.88318	13.94431	 0.12922	
C	28.12412	16.04624	 0.04872	
C	26.89572	16.75578	 0.04935	
C	28.10528	18.89836	-0.01719	
C	26.90326	18.17145	 0.00708	
C	28.05181	20.31843	-0.03190	
C	26.79222	20.99545	-0.06339	
C	28.02485	23.15005	 0.03680	
C	26.76432	22.44726	-0.06089	
C	28.06617	24.57387	 0.11350	
C	26.87001	25.32857	 0.10713	
C	28.17384	27.41242	 0.29214	
C	26.90377	26.76067	 0.19464	
C	29.32794	16.77925	 0.01840	
C	30.54884	18.93054	-0.00087	
C	29.34507	18.18315	-0.00537	
C	30.52963	20.31986	 0.01731	
C	29.28269	21.03496	 0.00505	
C	30.51044	23.15595	 0.12552	
C	29.26455	22.44436	 0.05397	
C	30.51173	24.54410	 0.20156	
C	29.31822	25.26665	 0.20377	
C	29.32909	26.69271	 0.29426	
C	31.75315	21.06653	 0.06480	
C	31.74065	22.42345	 0.12119	
H	29.01799	14.06309	 0.08489	
H	30.27841	16.23973	 0.02313	
H	31.50554	18.40368	 0.00749	
H	32.69563	20.51408	 0.06514	
H	32.67457	22.98868	 0.16686	
H	31.46252	25.07884	 0.26290	
H	30.29633	27.19550	 0.36678	
H	28.19415	28.50245	 0.36204	
H	25.75984	28.58431	 0.26125	
H	23.28374	28.66306	 0.21552	
H	20.76627	28.72232	 0.24537	
H	18.61425	27.51660	 0.24283	
H	17.35094	25.34115	 0.19055	
H	16.12752	23.17738	 0.16214	
H	14.93464	21.06840	 0.15844	
H	14.96462	18.59112	 0.17396	
H	16.17918	16.50800	 0.20058	
H	17.33741	14.39717	 0.25051	
H	19.43803	13.08399	 0.27259	
H	21.85738	12.99406	 0.25299	
H	24.34950	12.90054	 0.21359	
H	26.87080	12.85208	 0.15918	
H	23.72709	20.50200	-1.55570	
H	24.34126	22.45530	-1.46687	
Fe	23.79868	20.76131	-0.10941	
103
charge=3, mult=2, Total Energy=-4311.32938 Ha
N	23.32098	18.92937	 0.32333	
N	21.93700	21.30937	 0.90192	
N	25.65942	20.24428	 0.31027	
N	24.34768	22.66603	 0.90671	
C	15.92004	19.16387	-0.20571	
C	15.90990	20.52097	-0.17619	
C	18.31352	14.88375	-0.06538	
C	18.33099	16.31339	-0.03116	
C	17.14006	17.03817	-0.12140	
C	18.38702	19.13287	 0.05992	
C	17.14403	18.42655	-0.08923	
C	18.36745	20.54412	 0.10735	
C	17.12810	21.26182	-0.01666	
C	18.31343	23.39099	 0.16865	
C	17.12083	22.64764	 0.01492	
C	18.32081	24.80913	 0.10946	
C	20.73223	14.82238	 0.08361	
C	19.46535	14.16377	-0.00696	
C	20.77144	16.25332	 0.14137	
C	19.57748	17.00546	 0.08904	
C	20.86505	19.14232	 0.31438	
C	19.61738	18.42925	 0.15065	
C	20.79462	20.54478	 0.45544	
C	19.57482	21.25174	 0.31090	
C	20.72746	23.42045	 0.46062	
C	19.53221	22.68468	 0.34509	
C	20.73599	24.82555	 0.33055	
C	19.50157	25.53382	 0.16587	
C	20.74674	27.63599	 0.03831	
C	19.56156	26.97000	 0.04261	
C	23.17109	14.71591	 0.14095	
C	21.91564	14.08439	 0.09662	
C	23.20347	16.14609	 0.19903	
C	22.02053	16.92307	 0.22043	
C	22.10076	18.35492	 0.30073	
C	23.13353	23.39913	 0.65711	
C	21.94092	22.72866	 0.65527	
C	23.17315	24.79465	 0.45827	
C	21.96824	25.51794	 0.32774	
C	23.23780	27.57118	 0.09553	
C	22.00485	26.94014	 0.15831	
C	25.63035	14.63748	 0.12139	
C	24.38480	13.99408	 0.11413	
C	25.66308	16.06137	 0.16723	
C	24.44883	16.79338	 0.21398	
C	25.69806	18.89517	 0.25780	
C	24.45230	18.19414	 0.26795	
C	25.59420	23.24189	 0.45159	
C	25.62502	24.65104	 0.30469	
C	24.42294	25.43246	 0.33825	
C	25.70743	27.47179	-0.00230	
C	24.45280	26.83989	 0.15523	
C	28.07101	14.60681	 0.06013	
C	26.87809	13.93534	 0.07366	
C	28.12077	16.03798	 0.09548	
C	26.88834	16.75078	 0.15427	
C	28.09568	18.89550	 0.16207	
C	26.89544	18.16877	 0.19390	
C	28.04817	20.30996	 0.18620	
C	26.78449	20.98678	 0.28019	
C	28.01161	23.14580	 0.12531	
C	26.75435	22.45179	 0.29936	
C	28.05095	24.56257	 0.03764	
C	26.85630	25.31357	 0.09252	
C	28.15340	27.39999	-0.19650	
C	26.88746	26.74516	-0.03323	
C	29.31790	16.76696	 0.06738	
C	30.52541	18.92209	 0.03652	
C	29.33330	18.17893	 0.09200	
C	30.51111	20.31658	 0.02569	
C	29.26937	21.02773	 0.09731	
C	30.48652	23.14268	-0.08072	
C	29.24766	22.43870	 0.04909	
C	30.48702	24.53721	-0.16435	
C	29.30002	25.25641	-0.11952	
C	29.30691	26.68544	-0.23147	
C	31.73223	21.05515	-0.07582	
C	31.71611	22.41365	-0.13041	
H	29.01200	14.05355	 0.01962	
H	30.26917	16.23140	 0.01880	
H	31.48221	18.39702	-0.01579	
H	32.67262	20.50137	-0.11929	
H	32.64622	22.97948	-0.21809	
H	31.43549	25.06757	-0.27347	
H	30.27022	27.18554	-0.35289	
H	28.16510	28.48828	-0.28939	
H	25.74524	28.55761	-0.12051	
H	23.28596	28.65453	-0.03910	
H	20.76818	28.72287	-0.07161	
H	18.62171	27.51701	-0.06350	
H	17.37035	25.33218	-0.01998	
H	16.17302	23.17938	-0.10002	
H	14.97458	21.07737	-0.27002	
H	14.99151	18.60073	-0.32298	
H	16.19305	16.50398	-0.22470	
H	17.34665	14.38250	-0.14541	
H	19.44781	13.07213	-0.03879	
H	21.86556	12.99349	 0.05336	
H	24.34597	12.90249	 0.07550	
H	26.86122	12.84339	 0.04361	
Fe	23.82030	20.77955	 0.54051	
H	24.45614	22.57864	 1.93270	
H	21.95940	21.17260	 1.92864	
103
charge=2, mult=5, Total Energy=-4311.55511 Ha
N	23.27750	18.94724	-0.00592	
N	21.98039	21.27652	 0.09061	
N	25.65689	20.29014	 0.09157	
N	24.35379	22.61233	-0.05059	
C	15.88770	19.14937	 0.12097	
C	15.88351	20.50554	 0.02433	
C	18.29867	14.86042	 0.40422	
C	18.29798	16.29450	 0.31789	
C	17.10911	17.01439	 0.27964	
C	18.35510	19.11171	 0.12837	
C	17.11459	18.41037	 0.17870	
C	18.34984	20.53065	 0.03041	
C	17.11029	21.24517	-0.01711	
C	18.29585	23.37989	-0.09739	
C	17.10574	22.64011	-0.08642	
C	18.31749	24.80371	-0.12791	
C	20.72836	14.81077	 0.32521	
C	19.45572	14.15004	 0.40723	
C	20.75381	16.24393	 0.26836	
C	19.54936	16.99005	 0.25869	
C	20.84731	19.10993	 0.12096	
C	19.58680	18.40717	 0.17273	
C	20.83934	20.56694	 0.07059	
C	19.56775	21.24435	-0.00017	
C	20.74246	23.38024	-0.06221	
C	19.53163	22.66243	-0.05750	
C	20.74919	24.79488	-0.07194	
C	19.50363	25.51303	-0.10388	
C	20.75256	27.61895	-0.02450	
C	19.56856	26.95605	-0.08998	
C	23.17017	14.73596	 0.17923	
C	21.91886	14.09400	 0.28444	
C	23.19754	16.15511	 0.13035	
C	21.99413	16.91477	 0.18545	
C	22.02848	18.33710	 0.11405	
C	23.15971	23.34857	-0.04494	
C	21.95065	22.64225	-0.01550	
C	23.18576	24.74626	 0.00601	
C	21.97488	25.48254	-0.01501	
C	23.23862	27.55644	 0.10861	
C	22.01485	26.91788	 0.02462	
C	25.61763	14.64808	 0.02587	
C	24.39474	14.00919	 0.11825	
C	25.65768	16.08367	-0.00672	
C	24.44734	16.82005	 0.03331	
C	25.68231	18.92416	-0.00564	
C	24.47160	18.21857	-0.01369	
C	25.60557	23.22774	 0.07241	
C	25.63935	24.64956	 0.14564	
C	24.43615	25.41067	 0.09700	
C	25.71520	27.47071	 0.26184	
C	24.46343	26.82910	 0.15598	
C	28.06224	14.60973	-0.12009	
C	26.87899	13.94696	-0.04188	
C	28.12749	16.05276	-0.13071	
C	26.88253	16.77096	-0.07953	
C	28.10067	18.90285	-0.08443	
C	26.88930	18.18563	-0.07018	
C	28.06636	20.32087	-0.03133	
C	26.79624	20.99858	 0.04872	
C	28.04739	23.15872	 0.13509	
C	26.78655	22.45670	 0.08679	
C	28.08457	24.57544	 0.22185	
C	26.87983	25.32061	 0.23295	
C	28.17806	27.41421	 0.38304	
C	26.90538	26.75371	 0.29715	
C	29.31352	16.76149	-0.16960	
C	30.52616	18.92510	-0.13927	
C	29.33606	18.18534	-0.13852	
C	30.52290	20.32036	-0.06837	
C	29.28415	21.03483	-0.01198	
C	30.51925	23.15490	 0.13426	
C	29.27888	22.45379	 0.08694	
C	30.52475	24.55096	 0.24018	
C	29.33633	25.27081	 0.28285	
C	29.33539	26.70448	 0.37611	
C	31.74971	21.06006	-0.03251	
C	31.74578	22.41609	 0.06874	
H	29.00147	14.05288	-0.16824	
H	30.26437	16.22424	-0.20840	
H	31.48302	18.39839	-0.18099	
H	32.69025	20.50608	-0.08044	
H	32.68469	22.97397	 0.10168	
H	31.47881	25.08192	 0.28119	
H	30.29994	27.21461	 0.43330	
H	28.19221	28.50498	 0.44459	
H	25.74968	28.56222	 0.31032	
H	23.27822	28.64802	 0.14419	
H	20.77101	28.71166	-0.00621	
H	18.62863	27.51279	-0.12361	
H	17.36600	25.34062	-0.15358	
H	16.14844	23.16666	-0.11915	
H	14.94294	21.06000	-0.01702	
H	14.94896	18.59137	 0.15643	
H	16.15520	16.48318	 0.32032	
H	17.33396	14.35027	 0.45848	
H	19.44111	13.05891	 0.46219	
H	21.88441	13.00216	 0.32543	
H	24.35553	12.91737	 0.14680	
H	26.86040	12.85418	-0.02818	
H	23.25484	19.70006	-0.70759	
H	24.37099	21.88475	-0.77993	
Fe	23.83417	20.81801	 1.24838	
101
charge=2, mult=5, Total Energy=-4310.37085 Ha
N	23.32193	18.93795	 0.08983	
N	21.98195	21.32259	 0.10687	
N	25.64893	20.24560	 0.09120	
N	24.30903	22.63034	 0.09225	
C	15.90540	19.15536	 0.11576	
C	15.89362	20.51276	 0.15614	
C	18.30989	14.87723	-0.00762	
C	18.32427	16.30967	 0.02697	
C	17.13163	17.02993	 0.04541	
C	18.38031	19.12968	 0.09916	
C	17.13668	18.42271	 0.08612	
C	18.36405	20.54303	 0.13510	
C	17.11816	21.25662	 0.16459	
C	18.29663	23.39363	 0.19205	
C	17.10521	22.64775	 0.19614	
C	18.31116	24.81336	 0.20828	
C	20.73587	14.81851	 0.01970	
C	19.46340	14.16060	-0.01024	
C	20.77415	16.25380	 0.04320	
C	19.57522	17.00340	 0.04749	
C	20.87655	19.13310	 0.08866	
C	19.62133	18.42801	 0.07809	
C	20.84871	20.57440	 0.11083	
C	19.58295	21.26022	 0.13739	
C	20.73523	23.40879	 0.15059	
C	19.53238	22.67931	 0.16247	
C	20.73938	24.82444	 0.15942	
C	19.49787	25.53583	 0.18871	
C	20.74328	27.64348	 0.15912	
C	19.55659	26.97612	 0.19069	
C	23.17367	14.71259	 0.06289	
C	21.91724	14.08311	 0.03059	
C	23.20618	16.13981	 0.07585	
C	22.02057	16.92166	 0.06614	
C	22.09326	18.35955	 0.08078	
C	23.16801	23.37775	 0.10877	
C	21.93748	22.68602	 0.12325	
C	23.17618	24.78067	 0.10672	
C	21.96525	25.51360	 0.13205	
C	23.23718	27.58194	 0.08575	
C	22.00341	26.94424	 0.12576	
C	25.62760	14.62391	 0.11265	
C	24.39355	13.98624	 0.08347	
C	25.66587	16.05458	 0.11603	
C	24.45480	16.78756	 0.09845	
C	25.69358	18.88214	 0.10526	
C	24.46303	18.19047	 0.09861	
C	25.53754	23.20876	 0.07135	
C	25.61005	24.64662	 0.05447	
C	24.42455	25.42842	 0.07289	
C	25.71300	27.48506	 0.01349	
C	24.45688	26.85561	 0.05695	
C	28.07485	14.59197	 0.15919	
C	26.88793	13.92461	 0.13767	
C	28.13362	16.03229	 0.15459	
C	26.89193	16.74371	 0.13352	
C	28.09892	18.88883	 0.12739	
C	26.89601	18.15937	 0.12400	
C	28.04810	20.30796	 0.10376	
C	26.78216	20.99382	 0.08825	
C	28.00928	23.14022	 0.04668	
C	26.75421	22.43517	 0.06826	
C	28.05512	24.56483	 0.01515	
C	26.85622	25.31443	 0.02010	
C	28.16643	27.40756	-0.04663	
C	26.89426	26.74968	-0.00562	
C	29.32045	16.75472	 0.16462	
C	30.52626	18.92033	 0.14222	
C	29.33485	18.17447	 0.14750	
C	30.51304	20.31147	 0.11088	
C	29.26696	21.02511	 0.09206	
C	30.49389	23.14540	 0.03298	
C	29.25041	22.43848	 0.05675	
C	30.49859	24.53820	-0.00798	
C	29.30587	25.25849	-0.01660	
C	29.31993	26.69091	-0.05249	
C	31.73748	21.05530	 0.09246	
C	31.72536	22.41271	 0.05224	
H	29.01609	14.03718	 0.17737	
H	30.27486	16.22285	 0.18031	
H	31.48519	18.39657	 0.15727	
H	32.67960	20.50260	 0.10806	
H	32.65937	22.97905	 0.03539	
H	31.45053	25.07340	-0.02944	
H	30.28867	27.19465	-0.08152	
H	28.18471	28.49960	-0.07042	
H	25.76434	28.57673	-0.00342	
H	23.27975	28.67395	 0.07655	
H	20.75914	28.73621	 0.15782	
H	18.61548	27.53090	 0.21483	
H	17.35687	25.34524	 0.23048	
H	16.14644	23.17153	 0.21866	
H	14.95163	21.06542	 0.17939	
H	14.97130	18.58897	 0.10645	
H	16.17955	16.49468	 0.03212	
H	17.34092	14.37352	-0.02829	
H	19.44493	13.06854	-0.03265	
H	21.86575	12.99142	 0.01590	
H	24.35084	12.89420	 0.07674	
H	26.87201	12.83188	 0.13847	
Fe	23.81538	20.78413	 0.08942	
103
charge=2, mult=1, Total Energy=-4311.53058 Ha
N	23.33359	18.93987	 0.12540	
N	21.97330	21.35698	 0.12606	
N	25.66974	20.25225	 0.11401	
N	24.30934	22.66927	 0.12970	
C	15.91599	19.17253	 0.12156	
C	15.89466	20.53042	 0.09070	
C	18.32067	14.89882	 0.22465	
C	18.34116	16.33094	 0.19366	
C	17.14987	17.05342	 0.17896	
C	18.39066	19.15682	 0.13332	
C	17.15087	18.44639	 0.14479	
C	18.36282	20.56838	 0.10706	
C	17.11388	21.28082	 0.08567	
C	18.28768	23.41832	 0.07084	
C	17.09740	22.67279	 0.06470	
C	18.31093	24.83430	 0.06264	
C	20.74472	14.82680	 0.19587	
C	19.47024	14.17529	 0.22533	
C	20.78435	16.26404	 0.17488	
C	19.59230	17.02104	 0.17345	
C	20.89032	19.15677	 0.13638	
C	19.64113	18.45422	 0.14755	
C	20.84925	20.60692	 0.12291	
C	19.57963	21.28749	 0.10658	
C	20.73172	23.43116	 0.10299	
C	19.52946	22.70250	 0.09197	
C	20.74072	24.84612	 0.09963	
C	19.50200	25.55720	 0.07955	
C	20.74622	27.66436	 0.10507	
C	19.55867	26.99636	 0.08128	
C	23.18030	14.71896	 0.14973	
C	21.92537	14.08921	 0.18300	
C	23.21354	16.15200	 0.13852	
C	22.03071	16.93038	 0.15139	
C	22.10860	18.36890	 0.13835	
C	23.18503	23.40286	 0.12806	
C	21.93151	22.69849	 0.12006	
C	23.18234	24.80867	 0.13278	
C	21.96874	25.53652	 0.11937	
C	23.24127	27.60622	 0.15323	
C	22.00490	26.96446	 0.12621	
C	25.63797	14.64487	 0.09090	
C	24.40182	14.00294	 0.12467	
C	25.67408	16.07280	 0.08900	
C	24.46061	16.80053	 0.11334	
C	25.71137	18.91080	 0.10139	
C	24.45790	18.20635	 0.11429	
C	25.53442	23.24020	 0.13692	
C	25.61244	24.67867	 0.15406	
C	24.42957	25.45709	 0.15170	
C	25.71805	27.51973	 0.19375	
C	24.46292	26.89009	 0.16733	
C	28.08381	14.61327	 0.02806	
C	26.89648	13.94515	 0.05814	
C	28.14044	16.05241	 0.03122	
C	26.90192	16.76332	 0.06309	
C	28.11314	18.90695	 0.05556	
C	26.91099	18.17823	 0.07247	
C	28.06318	20.32187	 0.07669	
C	26.79374	21.00232	 0.10556	
C	28.00193	23.15492	 0.12878	
C	26.75271	22.45237	 0.12444	
C	28.05096	24.58798	 0.15892	
C	26.85894	25.34495	 0.17104	
C	28.17339	27.43356	 0.21861	
C	26.89876	26.78211	 0.19614	
C	29.33136	16.77541	 0.00829	
C	30.54492	18.93689	 0.01008	
C	29.35472	18.19131	 0.02208	
C	30.52865	20.32874	 0.03694	
C	29.27992	21.04102	 0.07076	
C	30.49210	23.16290	 0.10727	
C	29.25228	22.45245	 0.10265	
C	30.49335	24.55572	 0.14633	
C	29.30219	25.27808	 0.17215	
C	29.32293	26.71006	 0.20756	
C	31.74787	21.07916	 0.03590	
C	31.72678	22.43692	 0.07215	
H	29.02511	14.05895	 0.00328	
H	30.28273	16.23803	-0.01652	
H	31.50410	18.41443	-0.01564	
H	32.69368	20.53328	 0.00890	
H	32.65724	23.00942	 0.07450	
H	31.44539	25.09158	 0.15358	
H	30.29476	27.20847	 0.22252	
H	28.19836	28.52546	 0.24215	
H	25.77029	28.61114	 0.20984	
H	23.27716	28.69868	 0.16197	
H	20.76204	28.75704	 0.10819	
H	18.61725	27.55079	 0.06522	
H	17.35943	25.37176	 0.04689	
H	16.13808	23.19535	 0.04825	
H	14.94871	21.07642	 0.07267	
H	14.98553	18.60008	 0.12849	
H	16.19790	16.51757	 0.19133	
H	17.34902	14.40026	 0.24483	
H	19.44543	13.08332	 0.24564	
H	21.87325	12.99776	 0.19604	
H	24.36606	12.91045	 0.13003	
H	26.88071	12.85247	 0.05759	
H	23.59548	21.11728	-2.42453	
H	24.04060	20.49392	-2.42676	
Fe	23.82149	20.80464	 0.11288	
103
charge=2, mult=1, Total Energy=-4311.48480 Ha
N	23.32361	18.96300	 0.08675	
N	21.98702	21.31275	-0.04981	
N	25.64978	20.25621	-0.00439	
N	24.31903	22.65645	-0.43700	
C	15.91616	19.16100	 0.12854	
C	15.89721	20.52085	 0.14040	
C	18.31631	14.88353	 0.14698	
C	18.33718	16.31645	 0.12502	
C	17.15038	17.03969	 0.12066	
C	18.38725	19.14436	 0.09161	
C	17.15070	18.43835	 0.11116	
C	18.36455	20.55895	 0.08810	
C	17.11596	21.26798	 0.12537	
C	18.28543	23.40550	 0.13029	
C	17.09863	22.66311	 0.15173	
C	18.30571	24.82611	 0.17301	
C	20.74093	14.81899	 0.15813	
C	19.46727	14.16382	 0.16371	
C	20.78132	16.25803	 0.12937	
C	19.58887	17.00869	 0.11353	
C	20.88185	19.14077	 0.06582	
C	19.63465	18.44031	 0.08800	
C	20.84911	20.59305	 0.01658	
C	19.57832	21.27544	 0.05021	
C	20.72572	23.41249	 0.01083	
C	19.52520	22.69058	 0.06245	
C	20.73400	24.82315	 0.06677	
C	19.49197	25.53964	 0.15366	
C	20.74489	27.64260	 0.21855	
C	19.55788	26.97979	 0.22086	
C	23.17462	14.71597	 0.17292	
C	21.92046	14.08306	 0.17970	
C	23.20665	16.14875	 0.14431	
C	22.02653	16.92796	 0.12164	
C	22.09945	18.36606	 0.08795	
C	23.13861	23.39224	-0.18287	
C	21.93462	22.68218	-0.08893	
C	23.16915	24.77795	-0.05043	
C	21.96035	25.51016	 0.05971	
C	23.23595	27.57157	 0.15102	
C	22.00383	26.93986	 0.14380	
C	25.62597	14.64096	 0.16412	
C	24.39354	13.99665	 0.18651	
C	25.65935	16.07219	 0.13140	
C	24.44678	16.80395	 0.12957	
C	25.69484	18.90866	 0.05596	
C	24.44736	18.21148	 0.10214	
C	25.58615	23.23860	-0.14734	
C	25.62668	24.65742	-0.03127	
C	24.42855	25.43127	-0.02101	
C	25.71597	27.48384	 0.16193	
C	24.46056	26.84463	 0.09040	
C	28.07109	14.60782	 0.13597	
C	26.88415	13.94083	 0.16758	
C	28.12296	16.04615	 0.09652	
C	26.88447	16.75940	 0.09479	
C	28.09642	18.90235	 0.01808	
C	26.89219	18.17863	 0.05204	
C	28.04846	20.31508	-0.01409	
C	26.77672	20.98895	-0.04307	
C	28.01872	23.15388	 0.00905	
C	26.75498	22.45495	-0.07785	
C	28.06381	24.57399	 0.07164	
C	26.86708	25.32629	 0.07446	
C	28.17429	27.41629	 0.23274	
C	26.89994	26.75968	 0.15679	
C	29.31199	16.76751	 0.06415	
C	30.52528	18.92237	 0.02295	
C	29.33478	18.18562	 0.03052	
C	30.51377	20.31966	 0.01940	
C	29.27155	21.03132	 0.00186	
C	30.49799	23.15031	 0.08537	
C	29.25671	22.44767	 0.02999	
C	30.50403	24.54752	 0.14336	
C	29.31767	25.26771	 0.14584	
C	29.32700	26.70102	 0.22491	
C	31.73847	21.05895	 0.05129	
C	31.72740	22.41784	 0.08717	
H	29.01410	14.05613	 0.13909	
H	30.26427	16.23098	 0.06892	
H	31.48295	18.39647	 0.03510	
H	32.67969	20.50469	 0.05660	
H	32.66199	22.98247	 0.12101	
H	31.45756	25.07818	 0.19306	
H	30.29497	27.20411	 0.28162	
H	28.19204	28.50685	 0.29443	
H	25.75591	28.57344	 0.23559	
H	23.28272	28.66116	 0.22252	
H	20.76693	28.73372	 0.27399	
H	18.61853	27.53515	 0.27887	
H	17.35428	25.36044	 0.23058	
H	16.13886	23.18366	 0.19053	
H	14.95209	21.06813	 0.16116	
H	14.98554	18.58905	 0.13859	
H	16.19713	16.50586	 0.13107	
H	17.34513	14.38391	 0.15218	
H	19.44605	13.07184	 0.18237	
H	21.87012	12.99176	 0.20063	
H	24.35718	12.90471	 0.20965	
H	26.86712	12.84860	 0.19525	
H	23.79474	20.56027	-1.50601	
H	24.31231	22.34074	-1.42434	
Fe	23.76693	20.75878	-0.03463	
103
charge=2, mult=1, Total Energy=-4311.51890 Ha
N	23.33151	18.94255	 0.06090	
N	21.97775	21.35458	 0.06200	
N	25.66518	20.25467	 0.04302	
N	24.31114	22.66685	 0.06364	
C	15.91658	19.17690	 0.03048	
C	15.89657	20.53378	 0.09085	
C	18.31979	14.90119	-0.04600	
C	18.34021	16.33354	-0.02612	
C	17.14941	17.05700	-0.03302	
C	18.39101	19.15906	 0.04101	
C	17.15091	18.44978	 0.00971	
C	18.36497	20.56964	 0.09387	
C	17.11644	21.28230	 0.12666	
C	18.29165	23.41685	 0.21437	
C	17.10083	22.67276	 0.19047	
C	18.31612	24.83103	 0.27181	
C	20.74269	14.82868	 0.03785	
C	19.46874	14.17737	-0.01303	
C	20.78271	16.26603	 0.04058	
C	19.59130	17.02296	 0.01142	
C	20.88995	19.15791	 0.04455	
C	19.64090	18.45600	 0.03058	
C	20.85202	20.60765	 0.06932	
C	19.58253	21.28768	 0.11314	
C	20.73624	23.42712	 0.17964	
C	19.53309	22.70110	 0.17057	
C	20.74628	24.84106	 0.22948	
C	19.50835	25.55211	 0.27748	
C	20.75307	27.65867	 0.30351	
C	19.56570	26.99050	 0.32008	
C	23.17683	14.72115	 0.13190	
C	21.92235	14.09122	 0.08593	
C	23.21063	16.15424	 0.11937	
C	22.02885	16.93237	 0.07581	
C	22.10728	18.37069	 0.05905	
C	23.18950	23.39894	 0.12100	
C	21.93517	22.69315	 0.12159	
C	23.18701	24.80485	 0.16281	
C	21.97444	25.53194	 0.21694	
C	23.24619	27.60299	 0.20793	
C	22.01095	26.95955	 0.24560	
C	25.63299	14.64935	 0.21444	
C	24.39747	14.00602	 0.18447	
C	25.66934	16.07702	 0.18845	
C	24.45641	16.80431	 0.14548	
C	25.70805	18.91600	 0.09873	
C	24.45360	18.21033	 0.10672	
C	25.53537	23.23867	 0.05346	
C	25.61398	24.67693	 0.07402	
C	24.43257	25.45498	 0.12852	
C	25.72059	27.51804	 0.09234	
C	24.46645	26.88802	 0.14478	
C	28.07872	14.61802	 0.27034	
C	26.89117	13.94997	 0.26149	
C	28.13585	16.05650	 0.22993	
C	26.89767	16.76776	 0.19285	
C	28.11047	18.90782	 0.12988	
C	26.90737	18.18181	 0.14590	
C	28.06061	20.32144	 0.07747	
C	26.79086	21.00167	 0.04540	
C	28.00154	23.15345	 0.00643	
C	26.75261	22.45150	 0.02674	
C	28.05105	24.58655	-0.00731	
C	26.85986	25.34336	 0.03236	
C	28.17350	27.43221	-0.02175	
C	26.89990	26.78069	 0.03442	
C	29.32808	16.77754	 0.21659	
C	30.54281	18.93602	 0.13180	
C	29.35216	18.19185	 0.16234	
C	30.52673	20.32669	 0.07291	
C	29.27801	21.03954	 0.05200	
C	30.49136	23.15974	-0.03200	
C	29.25149	22.45032	 0.00500	
C	30.49260	24.55269	-0.06834	
C	29.30187	25.27613	-0.05030	
C	29.32222	26.70853	-0.06432	
C	31.74631	21.07540	 0.03123	
C	31.72580	22.43253	-0.02322	
H	29.02005	14.06413	 0.30296	
H	30.27906	16.23952	 0.24232	
H	31.50212	18.41342	 0.15115	
H	32.69178	20.52838	 0.04333	
H	32.65663	23.00355	-0.05506	
H	31.44459	25.08773	-0.09967	
H	30.29312	27.20736	-0.10444	
H	28.19830	28.52439	-0.02686	
H	25.77296	28.60955	 0.09746	
H	23.28159	28.69536	 0.22396	
H	20.76956	28.75099	 0.33063	
H	18.62458	27.54424	 0.36077	
H	17.36531	25.36891	 0.30585	
H	16.14168	23.19528	 0.21846	
H	14.95123	21.08078	 0.11184	
H	14.98555	18.60599	 0.00271	
H	16.19722	16.52209	-0.06034	
H	17.34865	14.40254	-0.08235	
H	19.44388	13.08523	-0.02220	
H	21.87007	12.99969	 0.08786	
H	24.36215	12.91361	 0.19814	
H	26.87478	12.85759	 0.28674	
H	23.64270	20.43762	-1.60898	
H	23.98521	21.17932	-1.60838	
Fe	23.82092	20.80488	-0.02452	
103
charge=2, mult=1, Total Energy=-4311.50720 Ha
Fe	23.81438	20.78665	-0.30837	
N	23.28178	18.90797	-0.68710	
N	21.97178	21.31657	-0.07724	
N	25.69087	20.26422	-0.68915	
N	24.31814	22.63625	-0.09609	
C	15.92090	19.15575	 0.33163	
C	15.90664	20.51490	 0.28071	
C	18.32308	14.87327	 0.41879	
C	18.32867	16.30607	 0.31698	
C	17.14631	17.02586	 0.36192	
C	18.38422	19.12546	 0.16470	
C	17.14967	18.42495	 0.28488	
C	18.36520	20.54466	 0.11979	
C	17.12684	21.25456	 0.18624	
C	18.29546	23.39485	 0.12458	
C	17.11269	22.65438	 0.17486	
C	18.31422	24.82060	 0.14407	
C	20.74328	14.81473	 0.22851	
C	19.47462	14.15924	 0.38296	
C	20.77390	16.24882	 0.11201	
C	19.57777	17.00012	 0.16935	
C	20.87856	19.11416	-0.07721	
C	19.61844	18.41858	 0.09191	
C	20.85094	20.58589	-0.05200	
C	19.58046	21.26168	 0.03858	
C	20.73817	23.40448	 0.03707	
C	19.53345	22.67882	 0.06265	
C	20.74315	24.82356	 0.07089	
C	19.49576	25.53603	 0.11960	
C	20.74073	27.64516	 0.13328	
C	19.55669	26.97911	 0.14575	
C	23.17555	14.72636	 0.05189	
C	21.92357	14.09022	 0.19732	
C	23.20520	16.13640	-0.12015	
C	22.00388	16.91433	-0.09106	
C	22.03507	18.32927	-0.23023	
C	23.17566	23.37167	-0.03320	
C	21.93847	22.67551	-0.02128	
C	23.17823	24.77633	 0.01480	
C	21.96404	25.51026	 0.05836	
C	23.23032	27.58399	 0.09762	
C	22.00464	26.94664	 0.09431	
C	25.62412	14.63233	 0.05688	
C	24.39419	13.99889	 0.11078	
C	25.66015	16.05720	-0.10030	
C	24.45542	16.77957	-0.22737	
C	25.68750	18.84856	-0.42484	
C	24.49269	18.17689	-0.42318	
C	25.52585	23.21354	-0.07996	
C	25.61040	24.65061	-0.00201	
C	24.42479	25.42825	 0.02181	
C	25.70584	27.48360	 0.11146	
C	24.45773	26.85842	 0.07279	
C	28.06808	14.60199	 0.16677	
C	26.88384	13.93626	 0.17046	
C	28.12837	16.03970	 0.04968	
C	26.89207	16.74963	-0.10372	
C	28.10115	18.88761	-0.13094	
C	26.90123	18.15406	-0.23274	
C	28.06113	20.31821	-0.10372	
C	26.83639	21.02784	-0.24175	
C	28.01888	23.13937	 0.05967	
C	26.76856	22.42465	-0.10041	
C	28.05791	24.56150	 0.11925	
C	26.85560	25.31575	 0.07001	
C	28.16114	27.40031	 0.21011	
C	26.89398	26.74310	 0.12445	
C	29.30934	16.76078	 0.09766	
C	30.51638	18.91876	 0.17907	
C	29.32165	18.17992	 0.03737	
C	30.51120	20.30372	 0.20823	
C	29.27019	21.02320	 0.09168	
C	30.49432	23.14205	 0.28173	
C	29.25123	22.43592	 0.14083	
C	30.49532	24.52671	 0.31505	
C	29.29902	25.25158	 0.23175	
C	29.31445	26.68140	 0.26512	
C	31.73132	21.04651	 0.35884	
C	31.72076	22.40163	 0.38832	
H	29.00857	14.05446	 0.26595	
H	30.25949	16.23491	 0.21942	
H	31.46365	18.38468	 0.28708	
H	32.66733	20.48994	 0.44610	
H	32.65025	22.96518	 0.49865	
H	31.44142	25.06430	 0.41286	
H	30.28102	27.18465	 0.34095	
H	28.17993	28.49222	 0.24094	
H	25.76044	28.57451	 0.15115	
H	23.27298	28.67558	 0.13008	
H	20.75784	28.73776	 0.15582	
H	18.61491	27.53262	 0.17818	
H	17.36051	25.35244	 0.18579	
H	16.15328	23.17542	 0.22267	
H	14.96520	21.06764	 0.32130	
H	14.98904	18.59131	 0.41312	
H	16.19537	16.49794	 0.46469	
H	17.35884	14.37256	 0.53313	
H	19.46270	13.07020	 0.46846	
H	21.88779	13.00346	 0.30673	
H	24.34898	12.91413	 0.23600	
H	26.86282	12.84847	 0.27284	
H	23.17891	18.98083	-1.71361	
H	25.67857	20.38609	-1.71656	
103
charge=2, mult=1, Total Energy=-4311.50001 Ha
N	23.30233	18.90612	-0.53477	
N	21.96191	21.31759	-0.24111	
N	25.66885	20.24857	-0.24936	
N	24.32719	22.65972	-0.54122	
C	15.91167	19.15815	 0.24995	
C	15.89832	20.51647	 0.20454	
C	18.31474	14.87646	 0.39826	
C	18.32154	16.30873	 0.28478	
C	17.13754	17.02894	 0.30030	
C	18.37743	19.12612	 0.09719	
C	17.14201	18.42686	 0.21269	
C	18.36090	20.54774	 0.04242	
C	17.11974	21.25733	 0.11564	
C	18.28802	23.39849	 0.07256	
C	17.10451	22.65464	 0.12365	
C	18.30573	24.82114	 0.13807	
C	20.73875	14.81739	 0.26781	
C	19.46687	14.16192	 0.39375	
C	20.76957	16.24949	 0.14730	
C	19.57233	17.00205	 0.15862	
C	20.87342	19.11585	-0.09890	
C	19.61111	18.42001	 0.05514	
C	20.84489	20.58932	-0.14916	
C	19.57132	21.26468	-0.05681	
C	20.72169	23.41432	-0.08094	
C	19.52351	22.68459	-0.03091	
C	20.73104	24.82378	 0.01351	
C	19.48825	25.53709	 0.12470	
C	20.74211	27.63735	 0.25125	
C	19.55519	26.97598	 0.23154	
C	23.17712	14.72916	 0.14400	
C	21.92214	14.09392	 0.26414	
C	23.20658	16.13796	-0.01127	
C	22.00719	16.91326	-0.01026	
C	22.03717	18.32946	-0.16288	
C	23.13170	23.39581	-0.25964	
C	21.93126	22.68956	-0.20614	
C	23.16717	24.77897	-0.09478	
C	21.95934	25.51028	 0.02809	
C	23.23454	27.56840	 0.19997	
C	22.00349	26.93839	 0.16039	
C	25.63028	14.62790	 0.15371	
C	24.39948	13.99800	 0.20189	
C	25.67353	16.05598	 0.02121	
C	24.46491	16.78725	-0.09377	
C	25.69994	18.87663	-0.21380	
C	24.49933	18.17029	-0.25930	
C	25.59443	23.23678	-0.17750	
C	25.62540	24.65313	-0.02678	
C	24.42601	25.42840	-0.02072	
C	25.71223	27.47265	 0.24492	
C	24.45649	26.83727	 0.13375	
C	28.07906	14.59028	 0.20725	
C	26.89229	13.92891	 0.23535	
C	28.14528	16.02922	 0.10021	
C	26.90170	16.74250	-0.00200	
C	28.10882	18.88172	-0.05587	
C	26.91036	18.15194	-0.09669	
C	28.06080	20.30161	-0.08302	
C	26.78659	20.97690	-0.16706	
C	28.02186	23.14642	 0.02497	
C	26.75851	22.45042	-0.11950	
C	28.06134	24.56450	 0.12631	
C	26.86403	25.31704	 0.12215	
C	28.16835	27.40482	 0.35777	
C	26.89565	26.74923	 0.24110	
C	29.32785	16.74523	 0.10497	
C	30.52893	18.91180	 0.08034	
C	29.34507	18.16788	 0.03884	
C	30.51363	20.30911	 0.07086	
C	29.27194	21.01865	 0.00613	
C	30.49202	23.13974	 0.16481	
C	29.25579	22.44033	 0.05920	
C	30.49707	24.53775	 0.25099	
C	29.31298	25.25793	 0.24311	
C	29.32051	26.69030	 0.35510	
C	31.73568	21.05012	 0.14943	
C	31.72262	22.40849	 0.19351	
H	29.01870	14.03631	 0.27480	
H	30.28107	16.21609	 0.18017	
H	31.48834	18.39196	 0.14033	
H	32.67707	20.49689	 0.18329	
H	32.65521	22.97345	 0.26151	
H	31.44987	25.06552	 0.33571	
H	30.28757	27.19087	 0.44309	
H	28.18359	28.49349	 0.44726	
H	25.75165	28.55980	 0.35008	
H	23.28361	28.65488	 0.30681	
H	20.76349	28.72624	 0.34189	
H	18.61604	27.52987	 0.30617	
H	17.35309	25.35027	 0.22032	
H	16.14554	23.17446	 0.19054	
H	14.95722	21.06977	 0.24518	
H	14.97959	18.59335	 0.32584	
H	16.18535	16.50134	 0.39242	
H	17.34829	14.37603	 0.49345	
H	19.45227	13.07334	 0.48442	
H	21.88337	13.00684	 0.37030	
H	24.35106	12.91152	 0.30907	
H	26.87158	12.83999	 0.32577	
H	23.24923	19.02669	-1.56360	
H	24.37416	22.53728	-1.57014	
Fe	23.81545	20.78306	-0.24589	
101
charge=2, mult=1, Total Energy=-4310.32952 Ha
N	23.32455	18.91805	 0.09109	
N	21.96639	21.33582	 0.08743	
N	25.66435	20.23229	 0.07612	
N	24.30620	22.64999	 0.08773	
C	15.90878	19.15505	 0.13196	
C	15.88789	20.51277	 0.09313	
C	18.31236	14.88019	 0.23433	
C	18.33305	16.31227	 0.19856	
C	17.14202	17.03538	 0.19029	
C	18.38335	19.13806	 0.12563	
C	17.14339	18.42823	 0.14982	
C	18.35604	20.54941	 0.09114	
C	17.10738	21.26256	 0.07433	
C	18.28228	23.39944	 0.03812	
C	17.09165	22.65434	 0.04446	
C	18.30639	24.81494	 0.02208	
C	20.73616	14.80668	 0.18793	
C	19.46155	14.15599	 0.22860	
C	20.77592	16.24386	 0.16204	
C	19.58437	17.00155	 0.16656	
C	20.88269	19.13658	 0.11325	
C	19.63372	18.43485	 0.13493	
C	20.84250	20.58707	 0.09238	
C	19.57310	21.26807	 0.07835	
C	20.72711	23.41032	 0.05701	
C	19.52412	22.68297	 0.05559	
C	20.73680	24.82528	 0.04873	
C	19.49842	25.53680	 0.03051	
C	20.74328	27.64369	 0.04792	
C	19.55557	26.97594	 0.02723	
C	23.17171	14.69802	 0.12727	
C	21.91662	14.06889	 0.16973	
C	23.20524	16.13130	 0.11126	
C	22.02240	16.90939	 0.12840	
C	22.10064	18.34774	 0.11127	
C	23.18274	23.38142	 0.07954	
C	21.92643	22.67560	 0.07344	
C	23.17890	24.78786	 0.08166	
C	21.96541	25.51574	 0.06565	
C	23.23808	27.58595	 0.10017	
C	22.00180	26.94358	 0.07081	
C	25.62883	14.62457	 0.05946	
C	24.39282	13.98216	 0.09889	
C	25.66515	16.05238	 0.05349	
C	24.45184	16.78021	 0.07856	
C	25.70418	18.89251	 0.06097	
C	24.44795	18.18665	 0.07584	
C	25.53022	23.22029	 0.09881	
C	25.60863	24.65867	 0.11411	
C	24.42570	25.43677	 0.10484	
C	25.71473	27.49920	 0.15295	
C	24.45938	26.87007	 0.11978	
C	28.07461	14.59230	-0.00481	
C	26.88715	13.92453	 0.02641	
C	28.13173	16.03141	-0.00282	
C	26.89356	16.74287	 0.02611	
C	28.10624	18.88518	 0.02233	
C	26.90331	18.15781	 0.03435	
C	28.05748	20.30005	 0.04596	
C	26.78826	20.98101	 0.07164	
C	27.99730	23.13324	 0.10345	
C	26.74820	22.43146	 0.09240	
C	28.04690	24.56652	 0.13436	
C	26.85533	25.32421	 0.13838	
C	28.17017	27.41210	 0.19464	
C	26.89531	26.76140	 0.16326	
C	29.32363	16.75331	-0.02236	
C	30.53850	18.91394	-0.01143	
C	29.34787	18.16879	-0.00679	
C	30.52305	20.30571	 0.01906	
C	29.27458	21.01877	 0.04784	
C	30.48767	23.14000	 0.09659	
C	29.24757	22.43010	 0.08314	
C	30.48937	24.53280	 0.13789	
C	29.29842	25.25585	 0.15628	
C	29.31939	26.68791	 0.19203	
C	31.74264	21.05554	 0.02721	
C	31.72209	22.41323	 0.06719	
H	29.01578	14.03769	-0.02873	
H	30.27454	16.21501	-0.04431	
H	31.49753	18.39099	-0.03343	
H	32.68832	20.50924	 0.00422	
H	32.65291	22.98509	 0.07647	
H	31.44164	25.06811	 0.15188	
H	30.29128	27.18597	 0.21391	
H	28.19568	28.50400	 0.21824	
H	25.76719	28.59061	 0.16899	
H	23.27350	28.67843	 0.10817	
H	20.75934	28.73638	 0.04835	
H	18.61425	27.53057	 0.01098	
H	17.35533	25.35325	 0.00852	
H	16.13247	23.17730	 0.03134	
H	14.94207	21.05914	 0.07887	
H	14.97804	18.58325	 0.14900	
H	16.18988	16.50011	 0.21198	
H	17.34069	14.38208	 0.26339	
H	19.43622	13.06409	 0.25251	
H	21.86428	12.97748	 0.18667	
H	24.35753	12.88968	 0.10765	
H	26.87113	12.83185	 0.02759	
Fe	23.81542	20.78403	 0.08827	
103
charge=2, mult=3, Total Energy=-4311.54864 Ha
N	23.33472	18.94058	 0.14392	
N	21.97472	21.35803	 0.15934	
N	25.66836	20.25134	 0.14899	
N	24.30818	22.66881	 0.14616	
C	15.91669	19.17371	 0.14840	
C	15.89562	20.53107	 0.19579	
C	18.32090	14.90101	 0.00949	
C	18.34159	16.33282	 0.05119	
C	17.15041	17.05531	 0.06950	
C	18.39139	19.15789	 0.13764	
C	17.15152	18.44779	 0.11779	
C	18.36389	20.56898	 0.18035	
C	17.11495	21.28118	 0.21040	
C	18.28865	23.41819	 0.24835	
C	17.09836	22.67270	 0.24796	
C	18.31195	24.83406	 0.26948	
C	20.74479	14.82830	 0.04696	
C	19.47030	14.17728	 0.00825	
C	20.78467	16.26540	 0.07714	
C	19.59275	17.02253	 0.07984	
C	20.89103	19.15770	 0.13348	
C	19.64169	18.45535	 0.11667	
C	20.85034	20.60733	 0.16037	
C	19.58086	21.28789	 0.18788	
C	20.73225	23.43171	 0.20930	
C	19.53028	22.70265	 0.21772	
C	20.74136	24.84651	 0.22159	
C	19.50279	25.55732	 0.25255	
C	20.74689	27.66457	 0.22701	
C	19.55955	26.99645	 0.25818	
C	23.17998	14.71949	 0.09978	
C	21.92507	14.09022	 0.05943	
C	23.21341	16.15234	 0.11956	
C	22.03105	16.93145	 0.10835	
C	22.10898	18.36994	 0.12808	
C	23.18425	23.40369	 0.16644	
C	21.93197	22.69990	 0.18077	
C	23.18232	24.80921	 0.16624	
C	21.96909	25.53698	 0.19447	
C	23.24145	27.60634	 0.14914	
C	22.00533	26.96486	 0.19061	
C	25.63777	14.64434	 0.15751	
C	24.40140	14.00305	 0.12198	
C	25.67407	16.07223	 0.16673	
C	24.46068	16.80015	 0.14940	
C	25.71117	18.90938	 0.16444	
C	24.45877	18.20567	 0.15533	
C	25.53385	23.23951	 0.12556	
C	25.61167	24.67806	 0.11023	
C	24.42941	25.45713	 0.13116	
C	25.71737	27.51947	 0.07099	
C	24.46271	26.89005	 0.11657	
C	28.08398	14.61238	 0.20660	
C	26.89639	13.94442	 0.18220	
C	28.14077	16.05156	 0.20547	
C	26.90201	16.76255	 0.18723	
C	28.11310	18.90642	 0.18158	
C	26.91105	18.17742	 0.18062	
C	28.06231	20.32131	 0.15766	
C	26.79268	21.00203	 0.14331	
C	28.00101	23.15417	 0.09788	
C	26.75180	22.45177	 0.12126	
C	28.04974	24.58715	 0.06621	
C	26.85784	25.34424	 0.07393	
C	28.17176	27.43265	 0.00478	
C	26.89753	26.78146	 0.04881	
C	29.33174	16.77471	 0.21481	
C	30.54519	18.93611	 0.19069	
C	29.35490	18.19067	 0.19861	
C	30.52833	20.32779	 0.15903	
C	29.27923	21.04019	 0.14270	
C	30.49112	23.16161	 0.07964	
C	29.25140	22.45147	 0.10629	
C	30.49194	24.55432	 0.03790	
C	29.30072	25.27695	 0.03161	
C	29.32114	26.70894	-0.00417	
C	31.74754	21.07793	 0.13759	
C	31.72611	22.43550	 0.09676	
H	29.02535	14.05790	 0.22365	
H	30.28341	16.23745	 0.22816	
H	31.50466	18.41374	 0.20338	
H	32.69349	20.53181	 0.15138	
H	32.65652	23.00775	 0.07767	
H	31.44384	25.08990	 0.01421	
H	30.29262	27.20725	-0.03568	
H	28.19647	28.52455	-0.01895	
H	25.76966	28.61087	 0.05472	
H	23.27745	28.69881	 0.14157	
H	20.76265	28.75725	 0.22799	
H	18.61831	27.55082	 0.28425	
H	17.36041	25.37122	 0.29274	
H	16.13901	23.19496	 0.27093	
H	14.94979	21.07707	 0.21975	
H	14.98620	18.60145	 0.13410	
H	16.19837	16.51974	 0.05049	
H	17.34916	14.40294	-0.01785	
H	19.44539	13.08549	-0.01968	
H	21.87266	12.99889	 0.03939	
H	24.36527	12.91062	 0.11055	
H	26.88055	12.85174	 0.17959	
H	23.59033	21.11214	-2.41116	
H	24.04686	20.49792	-2.41202	
Fe	23.82132	20.80470	 0.13318	
103
charge=2, mult=3, Total Energy=-4311.48696 Ha
N	23.31721	18.93961	 0.03860	
N	21.97078	21.31389	-0.08909	
N	25.66039	20.25665	-0.09262	
N	24.32873	22.64398	-0.51123	
C	15.91547	19.15970	 0.20691	
C	15.90087	20.52025	 0.20585	
C	18.31120	14.87530	 0.22302	
C	18.32648	16.30993	 0.18867	
C	17.14065	17.03070	 0.19846	
C	18.38317	19.13493	 0.12932	
C	17.14635	18.43177	 0.17599	
C	18.36570	20.55276	 0.11632	
C	17.12110	21.26406	 0.16580	
C	18.29342	23.40238	 0.13546	
C	17.10711	22.66011	 0.17899	
C	18.31216	24.82495	 0.16341	
C	20.73690	14.81393	 0.18752	
C	19.46225	14.15750	 0.22276	
C	20.77416	16.25290	 0.14800	
C	19.58016	17.00308	 0.14777	
C	20.87639	19.13365	 0.05596	
C	19.62633	18.43206	 0.10851	
C	20.84724	20.58503	-0.00057	
C	19.57775	21.26887	 0.05618	
C	20.72966	23.41281	-0.00885	
C	19.53030	22.68714	 0.06012	
C	20.73792	24.82422	 0.02752	
C	19.49545	25.53991	 0.12104	
C	20.74640	27.64501	 0.15307	
C	19.56054	26.98134	 0.17210	
C	23.17272	14.71645	 0.15348	
C	21.91637	14.08166	 0.18992	
C	23.20444	16.14782	 0.11532	
C	22.01995	16.92243	 0.11252	
C	22.08934	18.36026	 0.06626	
C	23.13495	23.38974	-0.22470	
C	21.94055	22.68522	-0.11590	
C	23.17093	24.77895	-0.11808	
C	21.96459	25.51333	-0.00369	
C	23.23793	27.57804	 0.08115	
C	22.00721	26.94468	 0.07455	
C	25.62596	14.64126	 0.10687	
C	24.38950	13.99849	 0.14926	
C	25.66093	16.06989	 0.06591	
C	24.44851	16.80044	 0.07248	
C	25.69570	18.90299	-0.03356	
C	24.44943	18.20700	 0.03023	
C	25.59537	23.23753	-0.15426	
C	25.62659	24.65512	-0.05249	
C	24.42787	25.43268	-0.07571	
C	25.71493	27.48247	 0.13594	
C	24.45888	26.84499	 0.03591	
C	28.06984	14.60688	 0.07165	
C	26.88031	13.93983	 0.10383	
C	28.12409	16.04305	 0.03690	
C	26.88846	16.75651	 0.02652	
C	28.09950	18.89976	-0.02154	
C	26.89467	18.17579	-0.01690	
C	28.05298	20.31473	-0.02839	
C	26.78524	20.99219	-0.07734	
C	28.02310	23.15517	 0.04670	
C	26.76086	22.45853	-0.07377	
C	28.06301	24.57350	 0.11699	
C	26.86543	25.32344	 0.08583	
C	28.16886	27.41565	 0.27903	
C	26.89729	26.75792	 0.16528	
C	29.31880	16.76410	 0.02387	
C	30.52655	18.92284	 0.03924	
C	29.33804	18.18260	 0.00783	
C	30.51424	20.32164	 0.06362	
C	29.27440	21.03258	 0.03168	
C	30.49718	23.15042	 0.17533	
C	29.25837	22.44839	 0.08354	
C	30.50049	24.54873	 0.24763	
C	29.31548	25.26860	 0.22472	
C	29.32195	26.70208	 0.30607	
C	31.73706	21.05916	 0.13732	
C	31.72542	22.41844	 0.19470	
H	29.01149	14.05288	 0.07438	
H	30.27046	16.22738	 0.03823	
H	31.48497	18.39858	 0.06286	
H	32.67808	20.50480	 0.15519	
H	32.65940	22.98144	 0.25857	
H	31.45271	25.07854	 0.32442	
H	30.28750	27.20568	 0.39184	
H	28.18307	28.50622	 0.34164	
H	25.75454	28.57218	 0.20947	
H	23.28637	28.66753	 0.14999	
H	20.76685	28.73662	 0.20095	
H	18.62106	27.53610	 0.23449	
H	17.36019	25.35766	 0.22783	
H	16.14824	23.18207	 0.22538	
H	14.95740	21.07014	 0.23570	
H	14.98252	18.59217	 0.23693	
H	16.18674	16.49938	 0.23009	
H	17.34133	14.37363	 0.25067	
H	19.44287	13.06560	 0.24954	
H	21.86952	12.99031	 0.21906	
H	24.35366	12.90653	 0.17907	
H	26.86294	12.84759	 0.13128	
H	23.74535	20.55693	-1.57646	
H	24.36704	22.52043	-1.53756	
Fe	23.79318	20.76720	-0.14282	
103
charge=2, mult=3, Total Energy=-4311.48775 Ha
N	23.33020	18.94249	 0.04380	
N	21.98242	21.32325	-0.08136	
N	25.64960	20.24431	-0.07496	
N	24.31716	22.64574	-0.47064	
C	15.92207	19.15989	 0.18982	
C	15.90760	20.52011	 0.19077	
C	18.31341	14.87613	 0.21203	
C	18.32940	16.31182	 0.17761	
C	17.14482	17.03098	 0.18336	
C	18.39104	19.13531	 0.12002	
C	17.15310	18.43201	 0.16201	
C	18.37362	20.55422	 0.10891	
C	17.12827	21.26422	 0.15565	
C	18.29612	23.40497	 0.13228	
C	17.11087	22.65964	 0.17121	
C	18.31053	24.82883	 0.16252	
C	20.73899	14.81452	 0.18606	
C	19.46279	14.15806	 0.21644	
C	20.77807	16.25474	 0.14639	
C	19.58510	17.00600	 0.14124	
C	20.88678	19.13786	 0.05409	
C	19.63290	18.43424	 0.10248	
C	20.85802	20.58933	 0.00073	
C	19.58529	21.27110	 0.05385	
C	20.72969	23.42211	-0.00465	
C	19.53246	22.69157	 0.05986	
C	20.73519	24.83393	 0.03276	
C	19.49148	25.54729	 0.12415	
C	20.74172	27.65467	 0.16070	
C	19.55643	26.98942	 0.17690	
C	23.17385	14.71546	 0.15966	
C	21.91503	14.08062	 0.19266	
C	23.20640	16.14583	 0.12187	
C	22.02493	16.92481	 0.11551	
C	22.09738	18.36389	 0.06843	
C	23.12936	23.40109	-0.20800	
C	21.93999	22.69666	-0.10595	
C	23.16644	24.79044	-0.10657	
C	21.96104	25.52514	 0.00410	
C	23.23639	27.58816	 0.09135	
C	22.00457	26.95653	 0.08339	
C	25.62955	14.63800	 0.11615	
C	24.38788	13.99673	 0.15750	
C	25.66402	16.06380	 0.07553	
C	24.45219	16.79442	 0.08195	
C	25.69776	18.89354	-0.01905	
C	24.45403	18.19851	 0.04119	
C	25.58624	23.23961	-0.14332	
C	25.62147	24.65721	-0.04428	
C	24.42380	25.43964	-0.06413	
C	25.71486	27.48540	 0.14108	
C	24.45611	26.85217	 0.04562	
C	28.07306	14.60345	 0.07942	
C	26.88167	13.93573	 0.11318	
C	28.12622	16.03802	 0.04339	
C	26.89282	16.75074	 0.03520	
C	28.09795	18.89654	-0.01655	
C	26.89767	18.16854	-0.00731	
C	28.04567	20.31289	-0.02510	
C	26.77666	20.98849	-0.06793	
C	28.01636	23.15215	 0.04379	
C	26.75280	22.45488	-0.06595	
C	28.05819	24.57095	 0.11243	
C	26.86197	25.32330	 0.08695	
C	28.16833	27.41372	 0.27198	
C	26.89609	26.75754	 0.16523	
C	29.32223	16.76421	 0.02642	
C	30.52655	18.92429	 0.03256	
C	29.33717	18.18030	 0.00820	
C	30.51103	20.32110	 0.05367	
C	29.26884	21.03158	 0.02663	
C	30.49367	23.14889	 0.15951	
C	29.25249	22.44568	 0.07523	
C	30.49780	24.54544	 0.22997	
C	29.31149	25.26553	 0.21282	
C	29.32094	26.69820	 0.29322	
C	31.73450	21.05905	 0.11897	
C	31.72268	22.41788	 0.17367	
H	29.01416	14.04861	 0.08166	
H	30.27504	16.22952	 0.03856	
H	31.48593	18.40167	 0.05239	
H	32.67541	20.50446	 0.13278	
H	32.65635	22.98199	 0.23137	
H	31.45011	25.07576	 0.30090	
H	30.28766	27.20035	 0.37345	
H	28.18466	28.50431	 0.33380	
H	25.75885	28.57509	 0.21391	
H	23.28725	28.67753	 0.16005	
H	20.75970	28.74633	 0.20980	
H	18.61669	27.54402	 0.23807	
H	17.35642	25.35799	 0.22525	
H	16.15044	23.17904	 0.21581	
H	14.96412	21.07017	 0.21848	
H	14.98907	18.59226	 0.21613	
H	16.19040	16.50059	 0.21151	
H	17.34281	14.37565	 0.23600	
H	19.44344	13.06616	 0.24326	
H	21.86698	12.98929	 0.22175	
H	24.35083	12.90467	 0.18716	
H	26.86463	12.84354	 0.14131	
H	23.72288	20.50513	-1.56648	
H	24.35237	22.48556	-1.49387	
Fe	23.79452	20.76475	-0.12395	
103
charge=2, mult=3, Total Energy=-4311.52511 Ha
Fe	23.80941	20.79267	-0.30730	
N	23.28367	18.90607	-0.67433	
N	21.97059	21.32359	-0.08124	
N	25.69169	20.26131	-0.67195	
N	24.31259	22.64017	-0.09415	
C	15.92294	19.15649	 0.34838	
C	15.90809	20.51532	 0.29054	
C	18.32640	14.87481	 0.44098	
C	18.33169	16.30732	 0.33610	
C	17.14916	17.02715	 0.38332	
C	18.38591	19.12627	 0.17417	
C	17.15175	18.42571	 0.30099	
C	18.36633	20.54524	 0.12268	
C	17.12770	21.25510	 0.18831	
C	18.29409	23.39681	 0.11192	
C	17.11217	22.65468	 0.16894	
C	18.31146	24.82313	 0.12510	
C	20.74548	14.81489	 0.23777	
C	19.47751	14.16019	 0.40017	
C	20.77591	16.24875	 0.12058	
C	19.58017	17.00099	 0.18215	
C	20.87965	19.11527	-0.07009	
C	19.61971	18.41935	 0.10090	
C	20.85094	20.58675	-0.05250	
C	19.58096	21.26280	 0.03545	
C	20.73449	23.41012	 0.02117	
C	19.53198	22.68142	 0.05127	
C	20.73962	24.82890	 0.05159	
C	19.49202	25.54051	 0.09806	
C	20.73798	27.64990	 0.11071	
C	19.55364	26.98386	 0.12121	
C	23.17719	14.72367	 0.04539	
C	21.92532	14.08931	 0.19940	
C	23.20671	16.13357	-0.12560	
C	22.00569	16.91307	-0.08739	
C	22.03546	18.32790	-0.22340	
C	23.16977	23.37790	-0.04230	
C	21.93563	22.68380	-0.03334	
C	23.17497	24.78178	 0.00362	
C	21.96091	25.51559	 0.04121	
C	23.22941	27.58687	 0.08629	
C	22.00245	26.95162	 0.07696	
C	25.62667	14.62624	 0.03489	
C	24.39607	13.99460	 0.09501	
C	25.66345	16.05129	-0.12037	
C	24.45781	16.77397	-0.24117	
C	25.69034	18.84164	-0.42830	
C	24.49713	18.17069	-0.42910	
C	25.52498	23.21321	-0.07372	
C	25.60901	24.64999	 0.00235	
C	24.42313	25.43002	 0.01815	
C	25.70562	27.48345	 0.11388	
C	24.45656	26.85972	 0.06864	
C	28.07158	14.59587	 0.13835	
C	26.88718	13.93009	 0.14212	
C	28.13228	16.03430	 0.02774	
C	26.89535	16.74371	-0.12321	
C	28.10280	18.88477	-0.13507	
C	26.90465	18.14914	-0.24449	
C	28.06155	20.31589	-0.09837	
C	26.83743	21.02653	-0.23140	
C	28.01777	23.13842	 0.07136	
C	26.76701	22.42391	-0.08850	
C	28.05648	24.56017	 0.13196	
C	26.85440	25.31452	 0.07899	
C	28.16003	27.39897	 0.22351	
C	26.89294	26.74207	 0.13281	
C	29.31220	16.75683	 0.08121	
C	30.51690	18.91672	 0.17792	
C	29.32340	18.17702	 0.03016	
C	30.51077	20.30190	 0.21392	
C	29.26980	21.02140	 0.09959	
C	30.49250	23.14025	 0.29724	
C	29.24979	22.43428	 0.15315	
C	30.49346	24.52510	 0.33316	
C	29.29766	25.25011	 0.24808	
C	29.31301	26.67995	 0.28239	
C	31.73022	21.04469	 0.36903	
C	31.71889	22.39980	 0.40340	
H	29.01199	14.04753	 0.23378	
H	30.26291	16.23152	 0.20100	
H	31.46470	18.38325	 0.28445	
H	32.66646	20.48838	 0.45532	
H	32.64805	22.96327	 0.51681	
H	31.43944	25.06238	 0.43351	
H	30.27934	27.18310	 0.36165	
H	28.17880	28.49086	 0.25453	
H	25.76124	28.57431	 0.15343	
H	23.27374	28.67839	 0.11873	
H	20.75460	28.74254	 0.13184	
H	18.61211	27.53796	 0.15066	
H	17.35696	25.35364	 0.16570	
H	16.15215	23.17465	 0.21641	
H	14.96664	21.06800	 0.33135	
H	14.99151	18.59226	 0.43580	
H	16.19876	16.49928	 0.49115	
H	17.36263	14.37457	 0.56109	
H	19.46553	13.07129	 0.48735	
H	21.88888	13.00261	 0.30932	
H	24.35003	12.90977	 0.21922	
H	26.86681	12.84195	 0.24088	
H	23.17703	18.99823	-1.69960	
H	25.66307	20.39809	-1.69792	
103
charge=2, mult=3, Total Energy=-4311.51782 Ha
N	23.29790	18.90694	-0.53219	
N	21.96204	21.31146	-0.17911	
N	25.66958	20.25477	-0.19118	
N	24.33113	22.65875	-0.53835	
C	15.91057	19.15707	 0.28466	
C	15.89827	20.51581	 0.24394	
C	18.31275	14.87058	 0.37721	
C	18.31862	16.30422	 0.28202	
C	17.13518	17.02528	 0.31245	
C	18.37513	19.12377	 0.12395	
C	17.13977	18.42433	 0.23819	
C	18.35974	20.54566	 0.07561	
C	17.11976	21.25628	 0.15190	
C	18.29032	23.39726	 0.10025	
C	17.10639	22.65389	 0.15701	
C	18.30837	24.82064	 0.15127	
C	20.73658	14.81303	 0.23190	
C	19.46502	14.15632	 0.35627	
C	20.76690	16.24643	 0.13002	
C	19.56928	16.99817	 0.15752	
C	20.86901	19.11346	-0.07816	
C	19.60746	18.41669	 0.07116	
C	20.84166	20.58529	-0.10897	
C	19.57073	21.26216	-0.02158	
C	20.72399	23.41165	-0.05651	
C	19.52557	22.68270	 0.00167	
C	20.73335	24.82246	 0.01659	
C	19.49057	25.53663	 0.12306	
C	20.74370	27.63953	 0.21092	
C	19.55729	26.97704	 0.20827	
C	23.17515	14.72669	 0.09851	
C	21.92012	14.08991	 0.21329	
C	23.20452	16.13699	-0.04014	
C	22.00427	16.91178	-0.02617	
C	22.03190	18.32885	-0.16318	
C	23.13238	23.39315	-0.25385	
C	21.93446	22.68535	-0.17024	
C	23.16867	24.77855	-0.10921	
C	21.96111	25.51031	 0.01244	
C	23.23606	27.57145	 0.14696	
C	22.00518	26.94031	 0.12302	
C	25.62840	14.62608	 0.11631	
C	24.39770	13.99505	 0.14960	
C	25.67171	16.05599	 0.00446	
C	24.46333	16.78770	-0.10911	
C	25.69715	18.88086	-0.18118	
C	24.49865	18.17292	-0.25536	
C	25.59964	23.23727	-0.17862	
C	25.62820	24.65450	-0.04335	
C	24.42791	25.42936	-0.04985	
C	25.71402	27.47665	 0.19302	
C	24.45823	26.83978	 0.08753	
C	28.07685	14.58933	 0.18399	
C	26.89047	13.92685	 0.19536	
C	28.14299	16.02972	 0.09766	
C	26.89948	16.74383	-0.00065	
C	28.10712	18.88360	-0.02549	
C	26.90833	18.15459	-0.07499	
C	28.06185	20.30413	-0.04988	
C	26.79036	20.98097	-0.12958	
C	28.02565	23.14970	 0.03984	
C	26.76312	22.45281	-0.10057	
C	28.06439	24.56830	 0.12452	
C	26.86660	25.32000	 0.10404	
C	28.16996	27.41031	 0.31993	
C	26.89761	26.75350	 0.20436	
C	29.32534	16.74576	 0.11746	
C	30.52730	18.91255	 0.11359	
C	29.34302	18.16912	 0.06542	
C	30.51391	20.31017	 0.10716	
C	29.27344	21.02073	 0.03840	
C	30.49438	23.14221	 0.19090	
C	29.25831	22.44266	 0.08535	
C	30.49944	24.54131	 0.26397	
C	29.31583	25.26234	 0.24044	
C	29.32233	26.69606	 0.33426	
C	31.73597	21.05074	 0.19020	
C	31.72387	22.40952	 0.22981	
H	29.01642	14.03497	 0.24905	
H	30.27820	16.21570	 0.19035	
H	31.48612	18.39158	 0.17357	
H	32.67691	20.49711	 0.22994	
H	32.65693	22.97347	 0.29996	
H	31.45209	25.06933	 0.34849	
H	30.28852	27.19831	 0.42201	
H	28.18472	28.50010	 0.39485	
H	25.75287	28.56510	 0.28403	
H	23.28506	28.65934	 0.23818	
H	20.76468	28.72970	 0.28481	
H	18.61819	27.53139	 0.27989	
H	17.35602	25.35073	 0.23042	
H	16.14794	23.17483	 0.22300	
H	14.95764	21.06952	 0.28961	
H	14.97797	18.59327	 0.36166	
H	16.18307	16.49740	 0.40355	
H	17.34714	14.36841	 0.47157	
H	19.45078	13.06660	 0.43233	
H	21.88191	13.00154	 0.30547	
H	24.34929	12.90721	 0.24181	
H	26.87002	12.83671	 0.26979	
H	23.25226	19.05506	-1.55644	
H	24.36952	22.50958	-1.56275	
Fe	23.81573	20.78298	-0.16251	
101
charge=2, mult=3, Total Energy=-4310.38002 Ha
N	23.32750	18.92025	 0.09847	
N	21.96869	21.33730	 0.11277	
N	25.66219	20.23090	 0.09985	
N	24.30337	22.64800	 0.09642	
C	15.90977	19.15523	 0.12796	
C	15.88937	20.51279	 0.16991	
C	18.31232	14.88128	-0.00635	
C	18.33344	16.31319	 0.03131	
C	17.14253	17.03609	 0.05210	
C	18.38433	19.13855	 0.10838	
C	17.14421	18.42874	 0.09562	
C	18.35757	20.54978	 0.14550	
C	17.10900	21.26253	 0.17705	
C	18.28372	23.39919	 0.20278	
C	17.09312	22.65419	 0.20897	
C	18.30754	24.81506	 0.21890	
C	20.73637	14.80824	 0.02173	
C	19.46162	14.15736	-0.01019	
C	20.77666	16.24540	 0.04772	
C	19.58487	17.00265	 0.05305	
C	20.88381	19.13755	 0.09604	
C	19.63427	18.43553	 0.08563	
C	20.84391	20.58704	 0.11812	
C	19.57485	21.26828	 0.14625	
C	20.72735	23.41172	 0.15746	
C	19.52502	22.68311	 0.17110	
C	20.73686	24.82660	 0.16615	
C	19.49862	25.53790	 0.19734	
C	20.74324	27.64467	 0.16581	
C	19.55569	26.97695	 0.19925	
C	23.17174	14.69923	 0.06639	
C	21.91659	14.07005	 0.03202	
C	23.20558	16.13215	 0.08161	
C	22.02331	16.91132	 0.07221	
C	22.10150	18.34980	 0.08813	
C	23.17925	23.38303	 0.11270	
C	21.92665	22.67947	 0.12872	
C	23.17772	24.78840	 0.11018	
C	21.96469	25.51662	 0.13686	
C	23.23769	27.58557	 0.08904	
C	22.00133	26.94445	 0.13066	
C	25.62967	14.62371	 0.11895	
C	24.39301	13.98262	 0.08752	
C	25.66638	16.05157	 0.12380	
C	24.45317	16.77983	 0.10584	
C	25.70438	18.88872	 0.11461	
C	24.45169	18.18519	 0.10735	
C	25.52925	23.21847	 0.07614	
C	25.60726	24.65693	 0.05832	
C	24.42509	25.43608	 0.07592	
C	25.71363	27.49815	 0.01509	
C	24.45877	26.86898	 0.05923	
C	28.07579	14.59113	 0.16784	
C	26.88798	13.92342	 0.14457	
C	28.13288	16.03021	 0.16432	
C	26.89443	16.74156	 0.14289	
C	28.10628	18.88506	 0.13758	
C	26.90387	18.15646	 0.13381	
C	28.05621	20.29990	 0.11357	
C	26.78696	20.98119	 0.09660	
C	27.99632	23.13269	 0.05393	
C	26.74692	22.43071	 0.07497	
C	28.04545	24.56557	 0.02055	
C	26.85368	25.32283	 0.02394	
C	28.16821	27.41083	-0.04497	
C	26.89374	26.75997	-0.00328	
C	29.32412	16.75302	 0.17543	
C	30.53842	18.91387	 0.15441	
C	29.34780	18.16891	 0.15860	
C	30.52225	20.30554	 0.12274	
C	29.27347	21.01836	 0.10245	
C	30.48638	23.13934	 0.04243	
C	29.24639	22.42960	 0.06586	
C	30.48769	24.53203	-0.00071	
C	29.29669	25.25498	-0.01154	
C	29.31750	26.68690	-0.04956	
C	31.74179	21.05523	 0.10518	
C	31.72104	22.41281	 0.06382	
H	29.01702	14.03646	 0.18633	
H	30.27556	16.21546	 0.19159	
H	31.49761	18.39107	 0.17024	
H	32.68749	20.50876	 0.12217	
H	32.65172	22.98470	 0.04742	
H	31.43981	25.06734	-0.02219	
H	30.28917	27.18496	-0.07914	
H	28.19321	28.50269	-0.07030	
H	25.76609	28.58951	-0.00265	
H	23.27396	28.67802	 0.07988	
H	20.75937	28.73733	 0.16448	
H	18.61461	27.53160	 0.22482	
H	17.35625	25.35262	 0.24269	
H	16.13410	23.17700	 0.23301	
H	14.94382	21.05922	 0.19509	
H	14.97901	18.58329	 0.11925	
H	16.19029	16.50074	 0.03844	
H	17.34042	14.38328	-0.02841	
H	19.43642	13.06550	-0.03497	
H	21.86400	12.97867	 0.01543	
H	24.35662	12.89017	 0.07949	
H	26.87179	12.83076	 0.14430	
Fe	23.81537	20.78412	 0.09827	
103
charge=0, mult=2, Total Energy=-4199.15104 Ha
N	23.32561	18.94845	-0.04071	
N	21.97951	21.34605	-0.00804	
N	25.66337	20.26126	-0.03731	
N	24.31635	22.65976	-0.01790	
C	15.90883	19.17570	 0.06341	
C	15.89691	20.53281	 0.11277	
C	18.31560	14.89216	 0.03009	
C	18.32548	16.32676	 0.01824	
C	17.13057	17.04450	 0.01373	
C	18.38219	19.14522	 0.04075	
C	17.13917	18.43818	 0.03524	
C	18.36425	20.56614	 0.08648	
C	17.12073	21.27921	 0.13175	
C	18.29489	23.41674	 0.21033	
C	17.10686	22.67278	 0.19495	
C	18.31073	24.84295	 0.27594	
C	20.74298	14.83213	 0.08293	
C	19.46872	14.17556	 0.06397	
C	20.78037	16.26548	 0.05200	
C	19.57594	17.02049	 0.02322	
C	20.88406	19.15357	-0.00154	
C	19.62415	18.44545	 0.01671	
C	20.85350	20.60020	 0.02260	
C	19.58075	21.28434	 0.09172	
C	20.73854	23.43593	 0.15480	
C	19.53121	22.70425	 0.15270	
C	20.74163	24.85300	 0.21938	
C	19.49271	25.56104	 0.28148	
C	20.74355	27.67069	 0.33176	
C	19.55817	27.00398	 0.34057	
C	23.17961	14.72267	 0.15106	
C	21.92632	14.09488	 0.13401	
C	23.21368	16.14953	 0.10293	
C	22.02646	16.93092	 0.05514	
C	22.10350	18.37443	-0.00076	
C	23.16745	23.40589	 0.06964	
C	21.93981	22.71562	 0.07552	
C	23.17693	24.80688	 0.14115	
C	21.96520	25.54109	 0.21147	
C	23.23741	27.61307	 0.24075	
C	22.00980	26.97646	 0.26363	
C	25.63399	14.63085	 0.22503	
C	24.40621	13.99437	 0.21213	
C	25.67840	16.06613	 0.17009	
C	24.46632	16.80057	 0.10658	
C	25.70318	18.89142	 0.03694	
C	24.47529	18.20159	 0.03476	
C	25.53876	23.23354	 0.00603	
C	25.61624	24.67692	 0.06363	
C	24.42942	25.45803	 0.12471	
C	25.71663	27.51293	 0.13969	
C	24.46365	26.88498	 0.17020	
C	28.08598	14.60305	 0.29029	
C	26.90049	13.93651	 0.28717	
C	28.15124	16.04597	 0.23087	
C	26.90209	16.75398	 0.17259	
C	28.11207	18.90298	 0.10872	
C	26.90486	18.17107	 0.11021	
C	28.06221	20.32319	 0.05546	
C	26.78909	21.00742	-0.00336	
C	28.01801	23.16249	-0.00418	
C	26.75807	22.45429	-0.01444	
C	28.06621	24.58748	 0.00546	
C	26.86210	25.34248	 0.04676	
C	28.17354	27.43248	 0.04568	
C	26.89956	26.77584	 0.07719	
C	29.33314	16.76417	 0.22316	
C	30.53655	18.93475	 0.14434	
C	29.34867	18.19054	 0.16089	
C	30.52232	20.32853	 0.08560	
C	29.27855	21.04164	 0.04865	
C	30.50310	23.16989	-0.00396	
C	29.26019	22.46273	 0.00809	
C	30.51143	24.56361	-0.02388	
C	29.31654	25.28128	-0.00972	
C	29.32635	26.71590	 0.00186	
C	31.74594	21.07516	 0.06267	
C	31.73361	22.43237	 0.01588	
H	29.02620	14.04691	 0.33686	
H	30.28867	16.23461	 0.26426	
H	31.49742	18.41430	 0.17753	
H	32.68979	20.52455	 0.08448	
H	32.66937	22.99699	 0.00003	
H	31.46380	25.09917	-0.03538	
H	30.29479	27.22212	-0.01844	
H	28.19463	28.52513	 0.06087	
H	25.77187	28.60454	 0.16699	
H	23.28202	28.70485	 0.27621	
H	20.75734	28.76316	 0.37474	
H	18.61810	27.56007	 0.39057	
H	17.35534	25.37251	 0.32007	
H	16.14616	23.19322	 0.23302	
H	14.95326	21.08349	 0.14044	
H	14.97297	18.61117	 0.05153	
H	16.17812	16.50902	 0.00869	
H	17.34698	14.38602	 0.01868	
H	19.44772	13.08292	 0.08003	
H	21.87119	13.00331	 0.16324	
H	24.36163	12.90268	 0.25019	
H	26.88673	12.84408	 0.33141	
H	24.00609	20.49726	-2.07594	
H	23.63036	21.19492	-2.05805	
Mn	23.81999	20.80558	-0.22299	
103
charge=0, mult=2, Total Energy=-4199.11743 Ha
N	23.31858	18.91838	-0.03607	
N	21.96514	21.32908	-0.15623	
N	25.65148	20.23834	-0.11054	
N	24.31460	22.68756	-0.59777	
C	15.89979	19.16224	 0.17947	
C	15.88777	20.51852	 0.20737	
C	18.30618	14.87970	 0.16099	
C	18.31891	16.31374	 0.12685	
C	17.12307	17.03319	 0.13790	
C	18.37430	19.13085	 0.08736	
C	17.13103	18.42446	 0.13065	
C	18.35735	20.55177	 0.09835	
C	17.11231	21.26619	 0.17547	
C	18.28988	23.40274	 0.18722	
C	17.09981	22.65636	 0.22377	
C	18.30699	24.82459	 0.25246	
C	20.73371	14.81515	 0.15625	
C	19.45825	14.16098	 0.17613	
C	20.77188	16.24808	 0.10727	
C	19.56784	17.00523	 0.09214	
C	20.87441	19.13872	-0.00616	
C	19.61522	18.43064	 0.05402	
C	20.84123	20.58301	-0.05017	
C	19.57022	21.26816	 0.03917	
C	20.72145	23.42835	 0.01222	
C	19.52354	22.69191	 0.07877	
C	20.73033	24.83858	 0.08003	
C	19.48791	25.54681	 0.21051	
C	20.73866	27.65481	 0.26533	
C	19.55350	26.98755	 0.29389	
C	23.17337	14.69844	 0.16813	
C	21.91613	14.07614	 0.18598	
C	23.20660	16.12719	 0.11148	
C	22.01806	16.90933	 0.08044	
C	22.09560	18.35385	 0.00692	
C	23.11921	23.41956	-0.26243	
C	21.93043	22.70717	-0.13790	
C	23.16200	24.80768	-0.12312	
C	21.95704	25.53412	 0.03639	
C	23.23341	27.59770	 0.13308	
C	22.00171	26.96274	 0.14326	
C	25.62945	14.60883	 0.17960	
C	24.39916	13.97030	 0.20152	
C	25.67244	16.04064	 0.11849	
C	24.46118	16.77328	 0.08421	
C	25.69916	18.87419	-0.02601	
C	24.47096	18.17312	 0.01071	
C	25.58830	23.25492	-0.20383	
C	25.62386	24.66811	-0.08984	
C	24.42315	25.45618	-0.09175	
C	25.71329	27.50734	 0.13711	
C	24.45788	26.86997	 0.04862	
C	28.08271	14.58705	 0.19235	
C	26.89806	13.91736	 0.21365	
C	28.14470	16.02919	 0.13265	
C	26.89731	16.73520	 0.09179	
C	28.11005	18.88579	 0.01870	
C	26.90344	18.15095	 0.02542	
C	28.05608	20.31328	-0.01931	
C	26.79293	20.99288	-0.09457	
C	28.02336	23.15316	 0.00721	
C	26.75902	22.44884	-0.10731	
C	28.06448	24.57871	 0.07190	
C	26.86518	25.33857	 0.05212	
C	28.17213	27.42013	 0.23958	
C	26.89779	26.77114	 0.14159	
C	29.32730	16.75169	 0.11782	
C	30.54041	18.91929	 0.08319	
C	29.34518	18.17511	 0.06965	
C	30.52293	20.31187	 0.07227	
C	29.27893	21.02822	 0.02735	
C	30.50356	23.15586	 0.12596	
C	29.26126	22.44693	 0.05078	
C	30.50747	24.54720	 0.18183	
C	29.31617	25.27033	 0.16631	
C	29.32531	26.70006	 0.24703	
C	31.74545	21.06153	 0.12051	
C	31.73310	22.41924	 0.14923	
H	29.02439	14.03202	 0.22109	
H	30.28255	16.22070	 0.15219	
H	31.49957	18.39658	 0.11937	
H	32.68930	20.51082	 0.14325	
H	32.66820	22.98353	 0.19496	
H	31.45945	25.08058	 0.24582	
H	30.29310	27.20301	 0.32001	
H	28.19501	28.51078	 0.30712	
H	25.75908	28.59567	 0.22504	
H	23.28003	28.68627	 0.22281	
H	20.75424	28.74561	 0.33824	
H	18.61530	27.54078	 0.38843	
H	17.35416	25.35279	 0.34432	
H	16.14174	23.17822	 0.29320	
H	14.94551	21.07000	 0.25550	
H	14.96510	18.59629	 0.20413	
H	16.17125	16.49729	 0.16671	
H	17.33647	14.37598	 0.17994	
H	19.43557	13.06873	 0.20664	
H	21.85802	12.98503	 0.22543	
H	24.35562	12.87895	 0.24595	
H	26.88862	12.82489	 0.25901	
H	23.81569	20.53296	-1.85641	
H	24.34026	22.61923	-1.62870	
Mn	23.80372	20.75720	-0.32209	
103
charge=0, mult=2, Total Energy=-4199.07581 Ha
N	23.27796	18.91813	-0.19858	
N	21.99399	21.28359	-0.10884	
N	25.63582	20.30505	-0.08874	
N	24.38687	22.66555	 0.31366	
C	15.89409	19.15711	-0.07285	
C	15.89280	20.51419	-0.01508	
C	18.29538	14.86025	 0.01301	
C	18.30113	16.29435	-0.04504	
C	17.10750	17.01570	-0.08915	
C	18.36421	19.11338	-0.06692	
C	17.11967	18.41049	-0.08332	
C	18.36169	20.53259	-0.00397	
C	17.12182	21.25187	 0.03367	
C	18.31608	23.37425	 0.17663	
C	17.12107	22.64210	 0.12203	
C	18.33453	24.79410	 0.27746	
C	20.72173	14.80630	 0.12902	
C	19.44898	14.14684	 0.10122	
C	20.75362	16.23565	 0.04640	
C	19.55126	16.98666	-0.03775	
C	20.85745	19.11480	-0.11683	
C	19.60153	18.41101	-0.08296	
C	20.85443	20.55989	-0.07046	
C	19.58363	21.24173	 0.03287	
C	20.76859	23.37190	 0.19089	
C	19.55128	22.65774	 0.12752	
C	20.76755	24.78600	 0.28928	
C	19.52021	25.50069	 0.32880	
C	20.76175	27.61032	 0.40637	
C	19.57932	26.94188	 0.40227	
C	23.16089	14.72451	 0.24557	
C	21.91233	14.08539	 0.23259	
C	23.19132	16.14896	 0.14059	
C	21.99659	16.90513	 0.04772	
C	22.07158	18.33684	-0.09313	
C	23.18535	23.33718	 0.25792	
C	21.97483	22.63399	 0.11776	
C	23.20037	24.74395	 0.27951	
C	21.98970	25.47869	 0.30673	
C	23.24664	27.56463	 0.31823	
C	22.02667	26.91550	 0.34660	
C	25.61067	14.65884	 0.34555	
C	24.39010	14.01073	 0.34898	
C	25.64860	16.09282	 0.23565	
C	24.43643	16.82011	 0.13159	
C	25.66138	18.93781	-0.01327	
C	24.43214	18.22151	-0.02558	
C	25.60591	23.24174	 0.14659	
C	25.64995	24.67146	 0.13148	
C	24.44698	25.42011	 0.23450	
C	25.72143	27.48903	 0.14778	
C	24.47356	26.84445	 0.24029	
C	28.05670	14.63564	 0.40380	
C	26.87494	13.96675	 0.43368	
C	28.11532	16.07434	 0.28676	
C	26.86726	16.78591	 0.20888	
C	28.08478	18.91546	 0.07910	
C	26.86479	18.20290	 0.09751	
C	28.05407	20.32988	 0.00970	
C	26.77916	21.00954	-0.02811	
C	28.04291	23.16997	-0.03662	
C	26.78584	22.46447	 0.02391	
C	28.08819	24.59106	-0.04382	
C	26.88612	25.34170	 0.03434	
C	28.18289	27.43545	-0.05042	
C	26.91186	26.77443	 0.04369	
C	29.30205	16.77847	 0.24225	
C	30.51405	18.93106	 0.08097	
C	29.32257	18.19898	 0.13601	
C	30.51334	20.32511	-0.00612	
C	29.27614	21.04234	-0.02302	
C	30.51636	23.16543	-0.13720	
C	29.27488	22.46408	-0.07493	
C	30.52616	24.56378	-0.17127	
C	29.33716	25.28574	-0.11963	
C	29.33666	26.72268	-0.12941	
C	31.74100	21.06133	-0.07616	
C	31.74035	22.41907	-0.14668	
H	29.00053	14.08757	 0.46703	
H	30.25377	16.24319	 0.29138	
H	31.46969	18.40066	 0.10665	
H	32.68047	20.50293	-0.07228	
H	32.68084	22.97323	-0.20067	
H	31.47983	25.09456	-0.22449	
H	30.30008	27.23444	-0.19644	
H	28.20080	28.52821	-0.05205	
H	25.75612	28.58184	 0.15114	
H	23.28042	28.65696	 0.33862	
H	20.77671	28.70254	 0.45112	
H	18.63604	27.49297	 0.44343	
H	17.38200	25.32955	 0.30659	
H	16.16620	23.17354	 0.15441	
H	14.95329	21.07233	 0.00158	
H	14.95367	18.60082	-0.10117	
H	16.15361	16.48288	-0.10072	
H	17.32869	14.35049	-0.00434	
H	19.42751	13.05539	 0.15430	
H	21.86885	12.99515	 0.30304	
H	24.35667	12.92085	 0.42785	
H	26.86078	12.87708	 0.52108	
H	23.75451	21.78623	-2.46971	
H	24.40088	21.67314	 0.56546	
Mn	23.60710	20.62036	-1.21590	
103
charge=0, mult=2, Total Energy=-4199.11461 Ha
Mn	23.81328	20.78800	-0.30282	
N	23.27892	18.87992	-0.70956	
N	21.97315	21.31871	-0.04705	
N	25.71570	20.25083	-0.70581	
N	24.31615	22.63479	-0.04939	
C	15.89589	19.15169	 0.27700	
C	15.88274	20.50924	 0.23042	
C	18.31158	14.87385	 0.40345	
C	18.31491	16.30181	 0.29141	
C	17.12353	17.02358	 0.32074	
C	18.36395	19.12278	 0.13433	
C	17.12476	18.41445	 0.24252	
C	18.34620	20.54115	 0.09832	
C	17.10401	21.25884	 0.15576	
C	18.28416	23.39554	 0.12548	
C	17.08919	22.65187	 0.15535	
C	18.30281	24.81846	 0.15635	
C	20.73632	14.80514	 0.23614	
C	19.46596	14.15669	 0.38456	
C	20.76385	16.23572	 0.11150	
C	19.56314	16.99263	 0.15240	
C	20.86154	19.12094	-0.08510	
C	19.60222	18.41686	 0.06897	
C	20.83057	20.57510	-0.04668	
C	19.56859	21.25482	 0.03691	
C	20.73031	23.41157	 0.06640	
C	19.52007	22.68242	 0.07315	
C	20.73480	24.82851	 0.10630	
C	19.48969	25.53674	 0.14805	
C	20.74133	27.64576	 0.17905	
C	19.55464	26.97894	 0.18322	
C	23.16933	14.71180	 0.06853	
C	21.92085	14.07217	 0.21424	
C	23.20128	16.12305	-0.11433	
C	21.99623	16.90724	-0.09230	
C	22.02876	18.31429	-0.23688	
C	23.16789	23.37878	 0.01579	
C	21.93555	22.68642	 0.01795	
C	23.17594	24.78546	 0.06001	
C	21.96364	25.51893	 0.10245	
C	23.23752	27.59089	 0.13960	
C	22.00665	26.95086	 0.13960	
C	25.62459	14.62584	 0.08565	
C	24.39495	13.99151	 0.13579	
C	25.66307	16.05057	-0.07616	
C	24.45535	16.76665	-0.21552	
C	25.69551	18.83798	-0.42454	
C	24.49642	18.16443	-0.42450	
C	25.54576	23.22406	-0.05745	
C	25.62218	24.65574	 0.01940	
C	24.42829	25.43990	 0.05861	
C	25.71925	27.50044	 0.12590	
C	24.46236	26.86655	 0.10546	
C	28.07101	14.59787	 0.20159	
C	26.88618	13.93215	 0.20609	
C	28.13409	16.03582	 0.07692	
C	26.89624	16.74344	-0.07936	
C	28.11447	18.88373	-0.12672	
C	26.91187	18.14716	-0.21947	
C	28.07204	20.32073	-0.10759	
C	26.85251	21.02455	-0.24400	
C	28.02922	23.15132	 0.04133	
C	26.77162	22.44149	-0.09893	
C	28.07072	24.57625	 0.09971	
C	26.86802	25.32878	 0.07000	
C	28.17745	27.41658	 0.18370	
C	26.90140	26.76322	 0.12154	
C	29.31583	16.75615	 0.11769	
C	30.53506	18.91142	 0.17930	
C	29.33792	18.17743	 0.04710	
C	30.52564	20.30445	 0.19637	
C	29.28838	21.02471	 0.08161	
C	30.50727	23.15144	 0.23962	
C	29.26667	22.44411	 0.11647	
C	30.51058	24.54453	 0.26289	
C	29.32120	25.26658	 0.19345	
C	29.33066	26.69966	 0.22220	
C	31.74174	21.05279	 0.32849	
C	31.72972	22.41183	 0.34190	
H	29.01064	14.04869	 0.30480	
H	30.26422	16.22641	 0.24203	
H	31.48282	18.37872	 0.28868	
H	32.68195	20.50209	 0.41485	
H	32.66224	22.97428	 0.43789	
H	31.46059	25.07906	 0.34525	
H	30.29787	27.20569	 0.28101	
H	28.19885	28.50915	 0.21102	
H	25.77072	28.59175	 0.16311	
H	23.27787	28.68309	 0.17225	
H	20.75429	28.73893	 0.20725	
H	18.61450	27.53666	 0.21473	
H	17.34939	25.35246	 0.19309	
H	16.13076	23.17580	 0.19733	
H	14.93885	21.05965	 0.26202	
H	14.96147	18.58850	 0.34636	
H	16.17375	16.49062	 0.41510	
H	17.34718	14.37067	 0.51242	
H	19.44811	13.06791	 0.47920	
H	21.88367	12.98642	 0.33178	
H	24.35446	12.90663	 0.26621	
H	26.86705	12.84434	 0.31335	
H	23.19250	18.95794	-1.73518	
H	25.68686	20.36514	-1.73171	
103
charge=0, mult=2, Total Energy=-4199.11516 Ha
N	23.30000	18.92042	-0.41907	
N	21.95766	21.32153	-0.05664	
N	25.67463	20.24476	-0.06635	
N	24.32999	22.64558	-0.42659	
C	15.88696	19.15334	 0.28995	
C	15.87173	20.51027	 0.22515	
C	18.30671	14.87225	 0.41185	
C	18.30983	16.30203	 0.32509	
C	17.11784	17.02479	 0.34998	
C	18.35529	19.12514	 0.16234	
C	17.11660	18.41573	 0.26815	
C	18.33552	20.54298	 0.09497	
C	17.09180	21.26204	 0.13667	
C	18.27245	23.39959	 0.05266	
C	17.07607	22.65385	 0.10840	
C	18.29592	24.81989	 0.06402	
C	20.73334	14.80477	 0.24946	
C	19.46118	14.15475	 0.37755	
C	20.76142	16.23889	 0.17009	
C	19.55965	16.99406	 0.20806	
C	20.85471	19.12201	 0.00446	
C	19.59455	18.41912	 0.12801	
C	20.81777	20.57809	-0.02533	
C	19.55525	21.25625	 0.00953	
C	20.71217	23.41748	-0.05473	
C	19.50873	22.68634	-0.00154	
C	20.72585	24.82922	-0.02546	
C	19.48294	25.54012	 0.03701	
C	20.73785	27.64626	 0.09244	
C	19.54968	26.98126	 0.08404	
C	23.17275	14.70732	 0.07682	
C	21.91715	14.07120	 0.20067	
C	23.20425	16.12554	-0.03158	
C	22.00161	16.91054	 0.01640	
C	22.03188	18.32408	-0.08034	
C	23.12842	23.39613	-0.19882	
C	21.92813	22.68606	-0.10821	
C	23.16880	24.78926	-0.10489	
C	21.95925	25.52300	-0.02633	
C	23.23766	27.58848	 0.08335	
C	22.00324	26.95102	 0.04857	
C	25.62979	14.61525	 0.04196	
C	24.39561	13.97785	 0.08553	
C	25.67327	16.04326	-0.03346	
C	24.46321	16.77696	-0.10366	
C	25.70380	18.88016	-0.11683	
C	24.50294	18.17004	-0.19829	
C	25.60022	23.24216	-0.09616	
C	25.63114	24.65578	-0.00076	
C	24.42821	25.44074	-0.04139	
C	25.71679	27.49522	 0.18155	
C	24.46042	26.85900	 0.06643	
C	28.08357	14.58504	 0.05976	
C	26.89548	13.92005	 0.07683	
C	28.15001	16.02617	 0.01182	
C	26.90666	16.73705	-0.04176	
C	28.12392	18.87996	-0.02834	
C	26.92012	18.14877	-0.07187	
C	28.07746	20.31006	-0.01851	
C	26.81472	20.98821	-0.04501	
C	28.03891	23.14733	 0.09666	
C	26.77792	22.44432	-0.01756	
C	28.07434	24.57244	 0.17508	
C	26.87231	25.32755	 0.14448	
C	28.17388	27.41185	 0.34190	
C	26.90091	26.76171	 0.22277	
C	29.33719	16.74643	 0.02977	
C	30.55733	18.91257	 0.06356	
C	29.36058	18.16675	 0.01728	
C	30.54177	20.30441	 0.09065	
C	29.29776	21.02343	 0.05718	
C	30.51779	23.15086	 0.21971	
C	29.27840	22.44134	 0.12323	
C	30.51707	24.54187	 0.30044	
C	29.32491	25.26458	 0.28313	
C	29.32859	26.69441	 0.36889	
C	31.76242	21.05632	 0.16964	
C	31.74758	22.41330	 0.23342	
H	29.02297	14.02631	 0.09181	
H	30.28923	16.20987	 0.06987	
H	31.51562	18.38780	 0.09482	
H	32.70764	20.50757	 0.18580	
H	32.68241	22.97619	 0.29991	
H	31.46764	25.07616	 0.37853	
H	30.29375	27.20031	 0.45635	
H	28.19429	28.50280	 0.40696	
H	25.76083	28.58496	 0.25353	
H	23.28042	28.67880	 0.15049	
H	20.75169	28.73874	 0.13820	
H	18.61051	27.53996	 0.12281	
H	17.34420	25.35646	 0.11089	
H	16.11802	23.17864	 0.14623	
H	14.92667	21.05907	 0.24763	
H	14.95258	18.59058	 0.36363	
H	16.16779	16.49063	 0.43505	
H	17.34215	14.36645	 0.50615	
H	19.44117	13.06385	 0.44340	
H	21.87355	12.98149	 0.27341	
H	24.35331	12.88754	 0.15313	
H	26.88199	12.82757	 0.12282	
H	23.25862	19.16672	-1.42097	
H	24.36506	22.39784	-1.42834	
Mn	23.81699	20.78353	 0.17281	
101
charge=0, mult=2, Total Energy=-4197.98257 Ha
N	23.31731	18.92060	 0.10614	
N	21.96461	21.32826	 0.08941	
N	25.66620	20.23989	 0.09742	
N	24.31350	22.64755	 0.08069	
C	15.89958	19.15570	 0.11427	
C	15.88625	20.51386	 0.11297	
C	18.30712	14.87080	 0.12592	
C	18.31686	16.30568	 0.12114	
C	17.12180	17.02358	 0.11975	
C	18.37294	19.12504	 0.10847	
C	17.13021	18.41765	 0.11379	
C	18.35296	20.54722	 0.10492	
C	17.10950	21.26148	 0.10994	
C	18.28359	23.40254	 0.11340	
C	17.09609	22.65692	 0.11339	
C	18.29900	24.83092	 0.12026	
C	20.73506	14.80863	 0.11685	
C	19.46016	14.15300	 0.12342	
C	20.77177	16.24215	 0.11613	
C	19.56750	16.99900	 0.11673	
C	20.87523	19.13238	 0.10489	
C	19.61551	18.42456	 0.10993	
C	20.84175	20.58099	 0.09530	
C	19.56828	21.26664	 0.09938	
C	20.72800	23.42246	 0.10723	
C	19.52061	22.68878	 0.10617	
C	20.73079	24.84131	 0.11260	
C	19.48073	25.55002	 0.11961	
C	20.73219	27.66074	 0.11874	
C	19.54631	26.99440	 0.12396	
C	23.17427	14.69764	 0.09963	
C	21.91983	14.07122	 0.10950	
C	23.20806	16.12540	 0.10105	
C	22.01832	16.90599	 0.11184	
C	22.09505	18.35028	 0.10983	
C	23.16093	23.39091	 0.08955	
C	21.92947	22.69917	 0.09437	
C	23.16812	24.79326	 0.09717	
C	21.95486	25.52900	 0.10735	
C	23.22865	27.60036	 0.09886	
C	21.99981	26.96527	 0.10862	
C	25.63100	14.60288	 0.07826	
C	24.40216	13.96780	 0.08802	
C	25.67595	16.03916	 0.07952	
C	24.46269	16.77490	 0.08969	
C	25.70134	18.86898	 0.09247	
C	24.46989	18.17725	 0.09729	
C	25.53576	23.21787	 0.07701	
C	25.61250	24.66217	 0.07501	
C	24.42276	25.44275	 0.08581	
C	25.71099	27.49693	 0.07736	
C	24.45655	26.87052	 0.08724	
C	28.08451	14.57375	 0.06294	
C	26.89863	13.90741	 0.06815	
C	28.15009	16.01813	 0.06728	
C	26.90002	16.72684	 0.07428	
C	28.11021	18.87937	 0.08070	
C	26.90282	18.14569	 0.07963	
C	28.06253	20.30152	 0.08749	
C	26.78906	20.98716	 0.09155	
C	28.01530	23.14360	 0.07693	
C	26.75558	22.43577	 0.08196	
C	28.06331	24.56916	 0.07013	
C	26.85904	25.32600	 0.07073	
C	28.17066	27.41515	 0.06344	
C	26.89576	26.75952	 0.07001	
C	29.33181	16.73724	 0.06664	
C	30.53473	18.91124	 0.07351	
C	29.34722	18.16561	 0.07348	
C	30.52131	20.30668	 0.07695	
C	29.27785	21.02093	 0.08195	
C	30.50061	23.15050	 0.07308	
C	29.25787	22.44311	 0.07840	
C	30.50901	24.54457	 0.06712	
C	29.31396	25.26248	 0.06572	
C	29.32370	26.69736	 0.06094	
C	31.74456	21.05430	 0.07393	
C	31.73123	22.41245	 0.07262	
H	29.02484	14.01586	 0.05625	
H	30.28776	16.20684	 0.06153	
H	31.49579	18.39004	 0.06922	
H	32.68895	20.50418	 0.07188	
H	32.66686	22.97751	 0.06977	
H	31.46143	25.08011	 0.06344	
H	30.29257	27.20315	 0.05652	
H	28.19254	28.50790	 0.06137	
H	25.76604	28.58896	 0.07716	
H	23.27338	28.69274	 0.09953	
H	20.74504	28.75411	 0.12128	
H	18.60597	27.55229	 0.13066	
H	17.34306	25.36132	 0.12538	
H	16.13502	23.17811	 0.11768	
H	14.94186	21.06398	 0.11503	
H	14.96395	18.59064	 0.11712	
H	16.16938	16.48804	 0.12344	
H	17.33824	14.36500	 0.13034	
H	19.43827	13.06026	 0.12549	
H	21.86478	12.97920	 0.10971	
H	24.35743	12.87542	 0.08736	
H	26.88577	12.81405	 0.06562	
Mn	23.81541	20.78408	 0.09341	
103
charge=0, mult=4, Total Energy=-4199.18578 Ha
N	23.32097	18.95231	 0.11313	
N	21.97888	21.34074	 0.12391	
N	25.66450	20.26857	 0.10881	
N	24.32156	22.65693	 0.11735	
C	15.90406	19.17488	 0.13841	
C	15.89309	20.53321	 0.14583	
C	18.31249	14.88948	 0.11701	
C	18.32071	16.32381	 0.12058	
C	17.12597	17.04209	 0.12529	
C	18.37673	19.14359	 0.13057	
C	17.13358	18.43612	 0.13114	
C	18.35998	20.56496	 0.13778	
C	17.11687	21.28006	 0.14597	
C	18.29269	23.41878	 0.15262	
C	17.10348	22.67535	 0.15361	
C	18.30797	24.84655	 0.15878	
C	20.74147	14.83066	 0.11504	
C	19.46709	14.17385	 0.11459	
C	20.77690	16.26435	 0.11707	
C	19.57147	17.01776	 0.12011	
C	20.87729	19.15032	 0.12124	
C	19.61761	18.44232	 0.12350	
C	20.84609	20.59467	 0.12741	
C	19.57824	21.28228	 0.13695	
C	20.73663	23.43664	 0.14120	
C	19.52897	22.70547	 0.14399	
C	20.73971	24.85513	 0.14685	
C	19.49004	25.56469	 0.15583	
C	20.74043	27.67522	 0.15565	
C	19.55485	27.00889	 0.16042	
C	23.17968	14.72301	 0.11372	
C	21.92634	14.09367	 0.11373	
C	23.21313	16.14993	 0.11457	
C	22.02303	16.93206	 0.11658	
C	22.09475	18.37262	 0.11697	
C	23.16521	23.40543	 0.12710	
C	21.94100	22.71761	 0.13105	
C	23.17723	24.80804	 0.13262	
C	21.96395	25.54307	 0.14219	
C	23.23573	27.61563	 0.13960	
C	22.00765	26.97947	 0.14592	
C	25.63529	14.62979	 0.11160	
C	24.40720	13.99364	 0.11247	
C	25.67899	16.06621	 0.11166	
C	24.46568	16.80128	 0.11307	
C	25.70197	18.89166	 0.10991	
C	24.47761	18.20393	 0.11196	
C	25.54798	23.23663	 0.11406	
C	25.61979	24.67715	 0.11783	
C	24.42976	25.45937	 0.12684	
C	25.71653	27.51562	 0.12283	
C	24.46322	26.88628	 0.12990	
C	28.08814	14.60031	 0.10821	
C	26.90254	13.93401	 0.11013	
C	28.15296	16.04451	 0.10741	
C	26.90326	16.75409	 0.10959	
C	28.11408	18.90374	 0.10568	
C	26.90636	18.17257	 0.10875	
C	28.06492	20.32698	 0.10464	
C	26.79718	21.01467	 0.10700	
C	28.02529	23.16700	 0.10264	
C	26.76560	22.45901	 0.10670	
C	28.07138	24.59156	 0.10392	
C	26.86592	25.34491	 0.11158	
C	28.17571	27.43543	 0.10671	
C	26.90136	26.77860	 0.11373	
C	29.33505	16.76263	 0.10427	
C	30.53961	18.93385	 0.09859	
C	29.35036	18.19042	 0.10299	
C	30.52623	20.32917	 0.09664	
C	29.28312	21.04430	 0.09988	
C	30.50934	23.17321	 0.09334	
C	29.26621	22.46571	 0.09849	
C	30.51688	24.56725	 0.09262	
C	29.32213	25.28552	 0.09828	
C	29.33031	26.71985	 0.09932	
C	31.74996	21.07609	 0.09132	
C	31.73888	22.43445	 0.08955	
H	29.02883	14.04306	 0.10701	
H	30.29065	16.23164	 0.10239	
H	31.49991	18.41144	 0.09631	
H	32.69366	20.52477	 0.08873	
H	32.67533	22.99814	 0.08555	
H	31.46925	25.10298	 0.08845	
H	30.29827	27.22739	 0.09436	
H	28.19586	28.52821	 0.10780	
H	25.76993	28.60763	 0.12462	
H	23.27959	28.70802	 0.14199	
H	20.75381	28.76854	 0.15893	
H	18.61416	27.56610	 0.16750	
H	17.35236	25.37749	 0.16530	
H	16.14317	23.19772	 0.15992	
H	14.94944	21.08459	 0.15166	
H	14.96758	18.61123	 0.13831	
H	16.17356	16.50641	 0.12551	
H	17.34450	14.38197	 0.11680	
H	19.44691	13.08107	 0.11240	
H	21.87297	13.00166	 0.11260	
H	24.36333	12.90124	 0.11207	
H	26.88915	12.84068	 0.11046	
H	24.03213	20.48972	-2.49894	
H	23.60303	21.12214	-2.49881	
Mn	23.82180	20.80448	 0.09775	
103
charge=0, mult=4, Total Energy=-4199.11683 Ha
N	23.31597	18.91556	-0.02481	
N	21.96490	21.32643	-0.15309	
N	25.66242	20.23832	-0.09409	
N	24.32070	22.68554	-0.60479	
C	15.89781	19.16266	 0.18990	
C	15.88527	20.51885	 0.20581	
C	18.30470	14.87942	 0.19522	
C	18.31735	16.31327	 0.15528	
C	17.12181	17.03344	 0.16456	
C	18.37234	19.13050	 0.09717	
C	17.12923	18.42434	 0.14672	
C	18.35561	20.55166	 0.09598	
C	17.10984	21.26731	 0.16744	
C	18.28955	23.40215	 0.16486	
C	17.09749	22.65672	 0.20515	
C	18.30732	24.82365	 0.22330	
C	20.73265	14.81294	 0.17698	
C	19.45641	14.15999	 0.20596	
C	20.77003	16.24608	 0.12725	
C	19.56649	17.00398	 0.11439	
C	20.87226	19.13778	 0.00469	
C	19.61310	18.42966	 0.06880	
C	20.83935	20.58038	-0.04806	
C	19.56838	21.26700	 0.03176	
C	20.72237	23.42645	-0.00538	
C	19.52255	22.69073	 0.06252	
C	20.73110	24.83626	 0.05705	
C	19.48893	25.54523	 0.18190	
C	20.73956	27.65283	 0.23953	
C	19.55415	26.98593	 0.26270	
C	23.17296	14.69764	 0.16867	
C	21.91480	14.07428	 0.19728	
C	23.20587	16.12726	 0.11437	
C	22.01611	16.90772	 0.09414	
C	22.09184	18.35109	 0.01958	
C	23.12134	23.41665	-0.27905	
C	21.93199	22.70486	-0.15057	
C	23.16375	24.80506	-0.13628	
C	21.95882	25.53214	 0.01727	
C	23.23483	27.59528	 0.12377	
C	22.00276	26.96003	 0.12515	
C	25.62956	14.61216	 0.15946	
C	24.39819	13.97196	 0.18968	
C	25.67219	16.04249	 0.10268	
C	24.46056	16.77457	 0.07884	
C	25.70189	18.87870	-0.02183	
C	24.46822	18.17636	 0.01499	
C	25.59156	23.25316	-0.19808	
C	25.62596	24.66677	-0.08138	
C	24.42479	25.45375	-0.09339	
C	25.71429	27.50443	 0.14794	
C	24.45841	26.86696	 0.04863	
C	28.08282	14.58882	 0.15590	
C	26.89720	13.92005	 0.18180	
C	28.14558	16.03038	 0.10338	
C	26.89987	16.73659	 0.07255	
C	28.11350	18.88585	 0.00858	
C	26.90711	18.15168	 0.01577	
C	28.06242	20.31326	-0.02064	
C	26.79837	20.99183	-0.08684	
C	28.02585	23.15370	 0.02278	
C	26.76161	22.45104	-0.09712	
C	28.06596	24.57862	 0.09274	
C	26.86638	25.33667	 0.06912	
C	28.17187	27.41977	 0.26781	
C	26.89821	26.77002	 0.16043	
C	29.33079	16.75228	 0.08852	
C	30.54524	18.92032	 0.06620	
C	29.35038	18.17365	 0.05033	
C	30.52783	20.31266	 0.06710	
C	29.28400	21.02921	 0.02881	
C	30.50549	23.15668	 0.14383	
C	29.26424	22.44730	 0.06308	
C	30.50806	24.54812	 0.20872	
C	29.31719	25.27090	 0.19378	
C	29.32516	26.70047	 0.27951	
C	31.74956	21.06334	 0.12145	
C	31.73551	22.42088	 0.16185	
H	29.02399	14.03251	 0.17624	
H	30.28505	16.21921	 0.11638	
H	31.50472	18.39781	 0.09619	
H	32.69414	20.51374	 0.13976	
H	32.67009	22.98564	 0.21246	
H	31.45976	25.08144	 0.27748	
H	30.29238	27.20357	 0.35870	
H	28.19330	28.51026	 0.33786	
H	25.75850	28.59274	 0.23713	
H	23.28116	28.68375	 0.21441	
H	20.75533	28.74368	 0.31153	
H	18.61556	27.53938	 0.35192	
H	17.35476	25.35307	 0.31108	
H	16.14004	23.18015	 0.27047	
H	14.94282	21.07040	 0.24954	
H	14.96320	18.59673	 0.21973	
H	16.16999	16.49769	 0.19829	
H	17.33490	14.37601	 0.22050	
H	19.43292	13.06780	 0.23891	
H	21.85785	12.98317	 0.23677	
H	24.35690	12.88042	 0.23173	
H	26.88726	12.82737	 0.22260	
H	23.74520	20.57122	-1.84756	
H	24.35804	22.61649	-1.63362	
Mn	23.79559	20.75325	-0.30709	
103
charge=0, mult=4, Total Energy=-4199.15382 Ha
N	23.27228	18.91698	-0.22807	
N	21.97502	21.28716	-0.09457	
N	25.65560	20.31647	-0.09073	
N	24.39099	22.66656	 0.21832	
C	15.88255	19.15689	-0.06103	
C	15.87499	20.51397	 0.00538	
C	18.28506	14.86166	 0.01659	
C	18.29280	16.29456	-0.04327	
C	17.10296	17.01935	-0.08531	
C	18.35215	19.12007	-0.05660	
C	17.10908	18.41414	-0.07584	
C	18.34256	20.53581	 0.01197	
C	17.10104	21.25779	 0.05830	
C	18.30275	23.37811	 0.21250	
C	17.10160	22.64474	 0.15614	
C	18.33129	24.78941	 0.32067	
C	20.71318	14.80094	 0.13880	
C	19.43670	14.14575	 0.10995	
C	20.74244	16.23376	 0.04815	
C	19.54585	16.98509	-0.03555	
C	20.84728	19.11707	-0.11656	
C	19.59366	18.41450	-0.07742	
C	20.83021	20.56461	-0.06048	
C	19.56556	21.24397	 0.04559	
C	20.76066	23.36953	 0.20681	
C	19.54010	22.65958	 0.15240	
C	20.76682	24.78004	 0.30576	
C	19.52704	25.49450	 0.36180	
C	20.77307	27.59875	 0.43765	
C	19.58747	26.93211	 0.44054	
C	23.15563	14.72857	 0.26150	
C	21.89977	14.08347	 0.24849	
C	23.18537	16.15821	 0.14272	
C	21.98644	16.90684	 0.03971	
C	22.06055	18.33025	-0.10809	
C	23.20026	23.33003	 0.20723	
C	21.96682	22.62235	 0.11379	
C	23.20973	24.74305	 0.25026	
C	21.99789	25.47291	 0.30768	
C	23.25675	27.55918	 0.32905	
C	22.03283	26.90273	 0.36105	
C	25.60597	14.69245	 0.37093	
C	24.37560	14.03015	 0.37805	
C	25.63690	16.11351	 0.24901	
C	24.42549	16.83591	 0.13604	
C	25.66721	18.97547	-0.02579	
C	24.41417	18.24385	-0.04352	
C	25.61651	23.25389	 0.11249	
C	25.66142	24.67797	 0.12269	
C	24.45462	25.42340	 0.21545	
C	25.73242	27.50149	 0.17261	
C	24.48125	26.85106	 0.24298	
C	28.04788	14.67188	 0.42889	
C	26.86205	14.00118	 0.46622	
C	28.10083	16.10169	 0.29655	
C	26.86735	16.81269	 0.21170	
C	28.09648	18.93066	 0.06768	
C	26.87226	18.22659	 0.08822	
C	28.07511	20.34556	-0.00216	
C	26.81236	21.02323	-0.03611	
C	28.05816	23.17860	-0.02553	
C	26.80570	22.47174	 0.01284	
C	28.10083	24.60466	-0.01827	
C	26.90005	25.35357	 0.05334	
C	28.19603	27.44660	 0.00421	
C	26.92302	26.78808	 0.07646	
C	29.30498	16.80807	 0.24584	
C	30.54111	18.94531	 0.08043	
C	29.33589	18.21179	 0.13124	
C	30.54330	20.33351	-0.00069	
C	29.30340	21.05643	-0.02226	
C	30.53938	23.18031	-0.10447	
C	29.29611	22.47123	-0.05980	
C	30.54198	24.57434	-0.12249	
C	29.35047	25.29841	-0.07471	
C	29.35096	26.73225	-0.06917	
C	31.76944	21.07759	-0.05652	
C	31.76428	22.43560	-0.11298	
H	28.99172	14.12465	 0.49820	
H	30.24981	16.26114	 0.30184	
H	31.49243	18.40816	 0.11074	
H	32.71134	20.52318	-0.05085	
H	32.70380	22.99291	-0.15402	
H	31.49442	25.10939	-0.16090	
H	30.31527	27.24457	-0.11998	
H	28.21646	28.53932	 0.01388	
H	25.76422	28.59388	 0.19134	
H	23.28255	28.65154	 0.36053	
H	20.79048	28.69065	 0.48926	
H	18.64595	27.48528	 0.49334	
H	17.38386	25.33306	 0.36279	
H	16.14859	23.17868	 0.19384	
H	14.93252	21.06700	 0.02647	
H	14.94395	18.59737	-0.09231	
H	16.14881	16.48610	-0.09731	
H	17.31731	14.35360	-0.00158	
H	19.41168	13.05453	 0.16675	
H	21.86079	12.99385	 0.32504	
H	24.35409	12.94110	 0.46969	
H	26.84828	12.91250	 0.56466	
H	23.75934	21.10231	-3.24777	
H	24.42305	21.64094	 0.32605	
Mn	23.42752	20.56202	-1.61697	
103
charge=0, mult=4, Total Energy=-4199.11349 Ha
Mn	23.81206	20.78991	-0.31961	
N	23.27811	18.88145	-0.70840	
N	21.96697	21.32389	-0.05626	
N	25.71518	20.25230	-0.70197	
N	24.31481	22.64280	-0.05708	
C	15.89570	19.15000	 0.29172	
C	15.88121	20.50758	 0.24010	
C	18.31384	14.87513	 0.42081	
C	18.31603	16.30122	 0.30718	
C	17.12462	17.02359	 0.33875	
C	18.36335	19.12373	 0.14346	
C	17.12447	18.41377	 0.25685	
C	18.34343	20.53993	 0.10264	
C	17.10155	21.25815	 0.16005	
C	18.28035	23.39802	 0.12029	
C	17.08532	22.65057	 0.15438	
C	18.29965	24.81599	 0.14682	
C	20.73771	14.80707	 0.24235	
C	19.46975	14.15850	 0.39686	
C	20.76431	16.23746	 0.11811	
C	19.56432	16.99307	 0.16267	
C	20.86113	19.12023	-0.08423	
C	19.60249	18.41747	 0.07635	
C	20.82642	20.57778	-0.05021	
C	19.56653	21.25505	 0.03592	
C	20.72648	23.41186	 0.05737	
C	19.51875	22.68352	 0.06808	
C	20.73234	24.82922	 0.09501	
C	19.49070	25.53653	 0.13585	
C	20.74309	27.64411	 0.16360	
C	19.55504	26.97648	 0.16808	
C	23.16910	14.71065	 0.06306	
C	21.92433	14.07405	 0.21412	
C	23.20350	16.12485	-0.11773	
C	21.99696	16.91016	-0.09062	
C	22.02756	18.31506	-0.23702	
C	23.17068	23.38016	 0.00614	
C	21.93285	22.68462	 0.00784	
C	23.17758	24.78890	 0.05104	
C	21.96423	25.52142	 0.09099	
C	23.24117	27.59237	 0.12893	
C	22.00621	26.94992	 0.12687	
C	25.62555	14.62316	 0.06840	
C	24.39671	13.98985	 0.12147	
C	25.66550	16.04971	-0.08624	
C	24.45406	16.76580	-0.21929	
C	25.69405	18.83905	-0.41792	
C	24.49621	18.16625	-0.41930	
C	25.54544	23.22890	-0.05955	
C	25.62298	24.65764	 0.01874	
C	24.42795	25.44160	 0.05339	
C	25.72233	27.50308	 0.12294	
C	24.46215	26.87116	 0.09920	
C	28.07258	14.59451	 0.17702	
C	26.88781	13.92878	 0.18062	
C	28.13551	16.03348	 0.06153	
C	26.89547	16.74081	-0.08837	
C	28.11155	18.88274	-0.12680	
C	26.91309	18.14778	-0.22103	
C	28.06917	20.32158	-0.10267	
C	26.85253	21.02595	-0.24134	
C	28.02864	23.15147	 0.04989	
C	26.77243	22.44141	-0.09610	
C	28.07032	24.57734	 0.10858	
C	26.87049	25.33054	 0.07372	
C	28.17976	27.41717	 0.18995	
C	26.90331	26.76500	 0.12382	
C	29.31593	16.75369	 0.10653	
C	30.53139	18.90947	 0.18255	
C	29.33873	18.17699	 0.04508	
C	30.52325	20.30433	 0.20537	
C	29.28668	21.02530	 0.09091	
C	30.50739	23.15041	 0.25591	
C	29.26577	22.44344	 0.12829	
C	30.51025	24.54384	 0.27989	
C	29.32210	25.26666	 0.20628	
C	29.33238	26.69916	 0.23371	
C	31.73834	21.05068	 0.34269	
C	31.72767	22.41079	 0.36012	
H	29.01242	14.04452	 0.27446	
H	30.26463	16.22360	 0.22758	
H	31.47960	18.37736	 0.29174	
H	32.67803	20.49919	 0.42973	
H	32.66052	22.97201	 0.46006	
H	31.46022	25.07805	 0.36524	
H	30.29971	27.20461	 0.29550	
H	28.20215	28.50973	 0.21597	
H	25.77469	28.59432	 0.15929	
H	23.27951	28.68461	 0.16086	
H	20.75543	28.73733	 0.19008	
H	18.61514	27.53468	 0.19812	
H	17.34726	25.35172	 0.18338	
H	16.12654	23.17372	 0.19647	
H	14.93684	21.05713	 0.27171	
H	14.96182	18.58643	 0.36522	
H	16.17526	16.49053	 0.43704	
H	17.35041	14.37112	 0.53448	
H	19.45291	13.06975	 0.49209	
H	21.88644	12.98823	 0.33145	
H	24.35629	12.90447	 0.24817	
H	26.86915	12.84029	 0.28138	
H	23.19249	18.95427	-1.73492	
H	25.69058	20.36395	-1.72876	
103
charge=0, mult=4, Total Energy=-4199.17321 Ha
N	23.28342	18.96580	-0.05071	
N	21.97382	21.28298	 0.07976	
N	25.65915	20.28325	 0.06814	
N	24.34917	22.60036	-0.05630	
C	15.86790	19.14545	 0.15937	
C	15.86054	20.50231	 0.07577	
C	18.29197	14.86103	 0.37912	
C	18.28896	16.29078	 0.30139	
C	17.09458	17.01236	 0.28255	
C	18.33638	19.11420	 0.13811	
C	17.09437	18.40359	 0.19575	
C	18.32646	20.52968	 0.05706	
C	17.08483	21.25179	 0.02831	
C	18.27982	23.38329	-0.05250	
C	17.07786	22.64253	-0.03121	
C	18.30766	24.80142	-0.08276	
C	20.72481	14.80556	 0.28247	
C	19.45210	14.14971	 0.37057	
C	20.74819	16.24044	 0.22777	
C	19.54063	16.98611	 0.23293	
C	20.83381	19.11480	 0.10099	
C	19.57521	18.40943	 0.15908	
C	20.81488	20.56467	 0.06690	
C	19.55298	21.24050	 0.02255	
C	20.73031	23.38413	-0.04532	
C	19.51555	22.66727	-0.02815	
C	20.74250	24.79824	-0.05738	
C	19.49978	25.51326	-0.07550	
C	20.75227	27.61841	-0.02126	
C	19.56520	26.95406	-0.06761	
C	23.16748	14.72441	 0.13530	
C	21.91427	14.08004	 0.23970	
C	23.19720	16.14591	 0.08196	
C	21.99111	16.91949	 0.13682	
C	22.02413	18.33355	 0.07453	
C	23.15352	23.35229	-0.04999	
C	21.94379	22.64252	-0.01347	
C	23.18590	24.75235	-0.00501	
C	21.97489	25.49008	-0.01802	
C	23.24353	27.56707	 0.08359	
C	22.01542	26.92126	 0.01522	
C	25.61738	14.64506	 0.00823	
C	24.38982	13.99935	 0.08636	
C	25.65766	16.07618	-0.02722	
C	24.44676	16.81392	-0.00634	
C	25.68880	18.92365	-0.02568	
C	24.47876	18.21394	-0.05290	
C	25.60918	23.23288	 0.06018	
C	25.64253	24.64697	 0.12078	
C	24.43607	25.42047	 0.07348	
C	25.72011	27.48654	 0.21934	
C	24.46617	26.84205	 0.12476	
C	28.06696	14.61214	-0.09173	
C	26.88025	13.94786	-0.03621	
C	28.13231	16.05293	-0.10182	
C	26.88972	16.76797	-0.07606	
C	28.11682	18.89898	-0.05671	
C	26.90199	18.18208	-0.06541	
C	28.07966	20.32577	-0.00641	
C	26.81806	21.00161	 0.04644	
C	28.05852	23.15694	 0.12818	
C	26.79955	22.45153	 0.07942	
C	28.09360	24.58035	 0.20021	
C	26.88607	25.32610	 0.20232	
C	28.18315	27.41696	 0.33328	
C	26.90984	26.76105	 0.25488	
C	29.32432	16.76477	-0.11774	
C	30.55441	18.92369	-0.07591	
C	29.35235	18.18293	-0.08879	
C	30.54783	20.31445	-0.01724	
C	29.30641	21.03659	 0.01936	
C	30.53953	23.16276	 0.14810	
C	29.29714	22.45213	 0.09947	
C	30.53993	24.55408	 0.23341	
C	29.34572	25.27573	 0.25933	
C	29.34328	26.70558	 0.33509	
C	31.77245	21.06392	 0.02161	
C	31.76571	22.42083	 0.10423	
H	29.00644	14.05324	-0.12070	
H	30.27351	16.22213	-0.13849	
H	31.50997	18.39339	-0.10074	
H	32.71625	20.51320	-0.01093	
H	32.70533	22.97888	 0.13782	
H	31.49200	25.09012	 0.27376	
H	30.30715	27.21895	 0.38805	
H	28.20073	28.50883	 0.38363	
H	25.75842	28.57820	 0.25998	
H	23.27898	28.65931	 0.11358	
H	20.76731	28.71182	-0.00788	
H	18.62554	27.51294	-0.09082	
H	17.35837	25.34408	-0.09771	
H	16.12217	23.17281	-0.05008	
H	14.91651	21.05296	 0.04904	
H	14.92853	18.58741	 0.19962	
H	16.14281	16.47636	 0.32992	
H	17.32850	14.34772	 0.43938	
H	19.43493	13.05791	 0.42269	
H	21.87627	12.98844	 0.28218	
H	24.35461	12.90714	 0.11815	
H	26.86531	12.85447	-0.02126	
H	23.26702	19.66972	-0.79646	
H	24.36021	21.89681	-0.80259	
Mn	23.82130	20.78450	 1.25982	
101
charge=0, mult=4, Total Energy=-4198.01850 Ha
N	23.31446	18.93285	 0.09433	
N	21.97353	21.31941	 0.10187	
N	25.65728	20.24875	 0.08497	
N	24.31635	22.63530	 0.09250	
C	15.89764	19.15522	 0.12384	
C	15.88697	20.51358	 0.12394	
C	18.30564	14.86939	 0.11639	
C	18.31396	16.30371	 0.11570	
C	17.11937	17.02222	 0.11984	
C	18.37030	19.12353	 0.11493	
C	17.12703	18.41624	 0.11954	
C	18.35393	20.54483	 0.11514	
C	17.11092	21.26018	 0.11973	
C	18.28730	23.39858	 0.11580	
C	17.09787	22.65542	 0.11999	
C	18.30281	24.82624	 0.11558	
C	20.73464	14.81057	 0.10705	
C	19.46025	14.15378	 0.11238	
C	20.77020	16.24426	 0.10621	
C	19.56480	16.99754	 0.11070	
C	20.87075	19.12985	 0.10522	
C	19.61092	18.42199	 0.11023	
C	20.83989	20.57387	 0.10583	
C	19.57237	21.26188	 0.11085	
C	20.73134	23.41575	 0.10683	
C	19.52347	22.68503	 0.11131	
C	20.73456	24.83423	 0.10643	
C	19.48505	25.54410	 0.11095	
C	20.73550	27.65445	 0.10497	
C	19.54986	26.98826	 0.11003	
C	23.17281	14.70292	 0.09700	
C	21.91945	14.07358	 0.10261	
C	23.20635	16.12985	 0.09599	
C	22.01636	16.91198	 0.10073	
C	22.08803	18.35242	 0.09998	
C	23.15989	23.38415	 0.09729	
C	21.93573	22.69649	 0.10226	
C	23.17206	24.78686	 0.09661	
C	21.95887	25.52204	 0.10123	
C	23.23064	27.59462	 0.09461	
C	22.00256	26.95844	 0.10017	
C	25.62825	14.60971	 0.08670	
C	24.40018	13.97353	 0.09226	
C	25.67194	16.04611	 0.08563	
C	24.45876	16.78129	 0.09024	
C	25.69508	18.87166	 0.08458	
C	24.47092	18.18401	 0.08955	
C	25.54279	23.21574	 0.08687	
C	25.61445	24.65617	 0.08613	
C	24.42446	25.43831	 0.09087	
C	25.71136	27.49457	 0.08427	
C	24.45800	26.86523	 0.08986	
C	28.08095	14.57990	 0.07684	
C	26.89532	13.91370	 0.08191	
C	28.14576	16.02406	 0.07592	
C	26.89625	16.73392	 0.08042	
C	28.10734	18.88312	 0.07555	
C	26.89948	18.15240	 0.08002	
C	28.05845	20.30627	 0.07601	
C	26.79093	20.99429	 0.08102	
C	28.01990	23.14617	 0.07663	
C	26.76006	22.43831	 0.08163	
C	28.06601	24.57061	 0.07617	
C	26.86061	25.32390	 0.08066	
C	28.17057	27.41437	 0.07451	
C	26.89617	26.75759	 0.07983	
C	29.32801	16.74191	 0.07129	
C	30.53294	18.91274	 0.06689	
C	29.34351	18.16958	 0.07107	
C	30.51989	20.30798	 0.06715	
C	29.27688	21.02332	 0.07173	
C	30.50379	23.15191	 0.06735	
C	29.26051	22.44463	 0.07194	
C	30.51145	24.54593	 0.06705	
C	29.31685	25.26444	 0.07119	
C	29.32517	26.69876	 0.07050	
C	31.74384	21.05458	 0.06295	
C	31.73318	22.41293	 0.06305	
H	29.02165	14.02267	 0.07344	
H	30.28351	16.21075	 0.06793	
H	31.49309	18.39005	 0.06347	
H	32.68734	20.50293	 0.05967	
H	32.66977	22.97639	 0.05983	
H	31.46392	25.08150	 0.06346	
H	30.29316	27.20624	 0.06660	
H	28.19069	28.50715	 0.07389	
H	25.76469	28.58658	 0.08347	
H	23.27451	28.68701	 0.09374	
H	20.74910	28.74778	 0.10432	
H	18.60916	27.54548	 0.11344	
H	17.34731	25.35741	 0.11896	
H	16.13773	23.17810	 0.12342	
H	14.94348	21.06523	 0.12723	
H	14.96105	18.59177	 0.12707	
H	16.16690	16.48665	 0.12344	
H	17.33765	14.36191	 0.12030	
H	19.44012	13.06100	 0.11300	
H	21.86612	12.98157	 0.10341	
H	24.35631	12.88114	 0.09313	
H	26.88171	12.82038	 0.08256	
Mn	23.81541	20.78408	 0.09342	
103
charge=0, mult=6, Total Energy=-4199.20195 Ha
N	23.29710	18.93121	-0.18094	
N	21.94757	21.33379	-0.17605	
N	25.69258	20.27719	-0.18405	
N	24.34348	22.67975	-0.18020	
C	15.89291	19.17050	 0.04480	
C	15.88349	20.52698	 0.12534	
C	18.30354	14.88184	 0.02651	
C	18.30842	16.31665	-0.01792	
C	17.11208	17.03424	-0.03070	
C	18.36346	19.13608	-0.01622	
C	17.12100	18.42914	-0.00907	
C	18.34690	20.55676	 0.05436	
C	17.10860	21.27144	 0.14593	
C	18.30024	23.40042	 0.28116	
C	17.10789	22.66275	 0.26043	
C	18.32490	24.82109	 0.41808	
C	20.73053	14.82723	 0.12017	
C	19.45758	14.16798	 0.09830	
C	20.76328	16.25720	 0.03802	
C	19.55818	17.01057	-0.02442	
C	20.86296	19.14302	-0.10589	
C	19.60656	18.43649	-0.05779	
C	20.83232	20.59401	-0.08959	
C	19.56347	21.27332	 0.04625	
C	20.75029	23.41348	 0.15617	
C	19.53375	22.68913	 0.15776	
C	20.75674	24.82599	 0.29997	
C	19.51058	25.53150	 0.43400	
C	20.76303	27.63468	 0.57007	
C	19.57807	26.96853	 0.57243	
C	23.16903	14.73775	 0.24902	
C	21.91904	14.10265	 0.22691	
C	23.20199	16.16207	 0.13524	
C	22.00763	16.92415	 0.03158	
C	22.08609	18.36210	-0.09582	
C	23.18907	23.38647	-0.01855	
C	21.94448	22.68720	-0.01602	
C	23.18966	24.78450	 0.15110	
C	21.98000	25.51356	 0.29742	
C	23.24852	27.58881	 0.40719	
C	22.02538	26.94516	 0.42873	
C	25.61928	14.66319	 0.39378	
C	24.39602	14.01960	 0.37746	
C	25.66369	16.09544	 0.26951	
C	24.45300	16.82509	 0.13481	
C	25.69692	18.92318	-0.03001	
C	24.45237	18.22387	-0.02818	
C	25.55501	23.24842	-0.09927	
C	25.63437	24.68584	 0.03272	
C	24.44072	25.44747	 0.14695	
C	25.72440	27.50644	 0.23905	
C	24.47456	26.87125	 0.26697	
C	28.06761	14.63917	 0.51941	
C	26.88264	13.97302	 0.52244	
C	28.13412	16.07687	 0.38761	
C	26.88696	16.78300	 0.26672	
C	28.10895	18.92048	 0.12440	
C	26.89239	18.19618	 0.12971	
C	28.07849	20.33666	 0.01801	
C	26.80866	21.01649	-0.10531	
C	28.03475	23.17379	-0.07761	
C	26.77800	22.46747	-0.11844	
C	28.08340	24.59959	-0.04020	
C	26.87879	25.35271	 0.03353	
C	28.18492	27.44167	 0.09213	
C	26.91214	26.78235	 0.12090	
C	29.31968	16.78736	 0.36558	
C	30.53560	18.94631	 0.20641	
C	29.34340	18.20861	 0.23453	
C	30.53410	20.33803	 0.09680	
C	29.29514	21.05311	 0.01813	
C	30.52060	23.18092	-0.04863	
C	29.27809	22.47403	-0.04785	
C	30.52938	24.57591	-0.06561	
C	29.33319	25.29347	-0.04092	
C	29.33838	26.72811	 0.00871	
C	31.75904	21.08251	 0.06827	
C	31.74903	22.43927	-0.00760	
H	29.00676	14.08762	 0.61622	
H	30.27107	16.25563	 0.45178	
H	31.49200	18.42099	 0.27699	
H	32.70254	20.53255	 0.11396	
H	32.68668	23.00097	-0.02304	
H	31.48177	25.11163	-0.06722	
H	30.30530	27.23769	-0.00666	
H	28.20640	28.53327	 0.14438	
H	25.77315	28.59607	 0.31684	
H	23.28927	28.67729	 0.50142	
H	20.78031	28.72292	 0.67510	
H	18.63966	27.51951	 0.67919	
H	17.37421	25.35230	 0.51451	
H	16.15208	23.18767	 0.34125	
H	14.94038	21.07670	 0.18103	
H	14.95522	18.60875	 0.03547	
H	16.15969	16.49852	-0.02644	
H	17.33652	14.37233	 0.01668	
H	19.43649	13.07619	 0.14653	
H	21.87080	13.01270	 0.30044	
H	24.35592	12.93066	 0.46652	
H	26.86614	12.88425	 0.62194	
H	23.56677	20.51608	-3.54776	
H	24.07603	21.08716	-3.54844	
Mn	23.81870	20.80627	-1.00191	
103
charge=0, mult=6, Total Energy=-4199.14723 Ha
N	23.28011	18.91501	-0.19060	
N	21.95224	21.29914	-0.37428	
N	25.66791	20.27169	-0.27773	
N	24.34549	22.74284	-0.82119	
C	15.89416	19.15513	 0.07943	
C	15.89231	20.50968	 0.18150	
C	18.29333	14.86223	 0.03108	
C	18.30061	16.29674	-0.02040	
C	17.10733	17.01797	-0.02825	
C	18.36249	19.11620	-0.03013	
C	17.11965	18.41283	-0.00387	
C	18.35746	20.53422	 0.04832	
C	17.12092	21.24897	 0.18617	
C	18.32405	23.36637	 0.32150	
C	17.12716	22.63407	 0.32919	
C	18.35304	24.77651	 0.49100	
C	20.71894	14.80581	 0.13596	
C	19.44597	14.14697	 0.11119	
C	20.75142	16.23560	 0.04046	
C	19.55178	16.98889	-0.03401	
C	20.85648	19.11948	-0.16088	
C	19.60273	18.41574	-0.08544	
C	20.83916	20.57197	-0.19190	
C	19.57486	21.24536	 0.00080	
C	20.76361	23.37899	 0.06609	
C	19.55276	22.65889	 0.12790	
C	20.77245	24.78176	 0.23594	
C	19.53892	25.48586	 0.46275	
C	20.78691	27.58552	 0.60185	
C	19.60576	26.91608	 0.64297	
C	23.15560	14.72915	 0.28117	
C	21.90783	14.08718	 0.25752	
C	23.18749	16.15319	 0.15591	
C	21.99360	16.90645	 0.03667	
C	22.07082	18.33770	-0.11456	
C	23.15370	23.38323	-0.35042	
C	21.96100	22.65404	-0.21954	
C	23.18482	24.76183	-0.09547	
C	21.99420	25.47985	 0.17875	
C	23.25760	27.55334	 0.32331	
C	22.03750	26.90229	 0.36882	
C	25.60476	14.66905	 0.42053	
C	24.38201	14.02115	 0.41663	
C	25.64455	16.09861	 0.27845	
C	24.43301	16.82188	 0.14789	
C	25.67418	18.93051	-0.07976	
C	24.42396	18.22297	-0.03769	
C	25.60432	23.26532	-0.37339	
C	25.64451	24.67710	-0.17057	
C	24.43796	25.43513	-0.08717	
C	25.72553	27.48579	 0.18225	
C	24.47207	26.83892	 0.12755	
C	28.04891	14.64353	 0.52804	
C	26.86502	13.97723	 0.54909	
C	28.11141	16.07821	 0.37503	
C	26.86804	16.78713	 0.25213	
C	28.08688	18.91354	 0.06583	
C	26.87253	18.19704	 0.08819	
C	28.05560	20.32563	-0.05985	
C	26.78460	20.99325	-0.22856	
C	28.02884	23.16870	-0.12348	
C	26.76065	22.47392	-0.26848	
C	28.07825	24.58875	-0.05069	
C	26.88134	25.34292	-0.03188	
C	28.18862	27.43027	 0.17761	
C	26.91321	26.77318	 0.10627	
C	29.29994	16.78288	 0.33922	
C	30.51465	18.93184	 0.17527	
C	29.32543	18.19838	 0.19251	
C	30.51043	20.32698	 0.07668	
C	29.27535	21.03824	-0.02513	
C	30.50286	23.16028	 0.00705	
C	29.26294	22.46031	-0.05793	
C	30.51486	24.56062	 0.04098	
C	29.33225	25.28286	 0.03572	
C	29.34115	26.71639	 0.13500	
C	31.73621	21.06540	 0.09651	
C	31.72969	22.42461	 0.06148	
H	28.99007	14.09580	 0.62476	
H	30.24973	16.24998	 0.43169	
H	31.47026	18.40803	 0.26011	
H	32.67636	20.51125	 0.15331	
H	32.66601	22.98747	 0.08973	
H	31.47069	25.08730	 0.09828	
H	30.31013	27.21866	 0.19113	
H	28.20691	28.51902	 0.26982	
H	25.75990	28.57027	 0.31561	
H	23.30209	28.63527	 0.47180	
H	20.81166	28.66896	 0.74543	
H	18.67163	27.45635	 0.81808	
H	17.40930	25.30504	 0.64985	
H	16.17786	23.16216	 0.45244	
H	14.95367	21.06312	 0.26599	
H	14.95494	18.59609	 0.08023	
H	16.15334	16.48527	-0.01551	
H	17.32551	14.35448	 0.02093	
H	19.42358	13.05560	 0.16529	
H	21.86528	12.99774	 0.33926	
H	24.34867	12.93290	 0.51669	
H	26.84668	12.89004	 0.66234	
H	23.76021	20.61943	-3.20500	
H	24.36480	22.83522	-1.84827	
Mn	23.73407	20.62120	-1.41548	
103
charge=0, mult=6, Total Energy=-4199.17599 Ha
N	23.25574	18.95151	-0.19293	
N	21.96771	21.27355	-0.17828	
N	25.66202	20.34625	-0.06272	
N	24.40130	22.65677	 0.10053	
C	15.87636	19.16167	 0.03905	
C	15.87480	20.52013	 0.08121	
C	18.28989	14.86361	 0.10563	
C	18.28830	16.29767	 0.04247	
C	17.09217	17.01735	 0.01742	
C	18.34432	19.11748	-0.00599	
C	17.10116	18.41306	 0.01072	
C	18.34017	20.53830	 0.03836	
C	17.10373	21.25991	 0.09347	
C	18.31041	23.38212	 0.17824	
C	17.11191	22.65232	 0.16338	
C	18.33688	24.80262	 0.26709	
C	20.71964	14.81887	 0.17126	
C	19.44858	14.15509	 0.17034	
C	20.74536	16.24725	 0.08838	
C	19.53712	16.99215	 0.02221	
C	20.83517	19.11804	-0.09940	
C	19.58187	18.41501	-0.03659	
C	20.82656	20.56370	-0.08255	
C	19.56148	21.24745	 0.03345	
C	20.76936	23.37206	 0.11834	
C	19.54357	22.66374	 0.10395	
C	20.77274	24.78586	 0.21882	
C	19.52682	25.50309	 0.28958	
C	20.77322	27.60714	 0.37418	
C	19.58899	26.94319	 0.37175	
C	23.16212	14.75116	 0.23912	
C	21.91686	14.10563	 0.24945	
C	23.18937	16.17674	 0.13885	
C	21.98710	16.92084	 0.06880	
C	22.05890	18.35089	-0.07272	
C	23.19857	23.32512	 0.09567	
C	21.97185	22.62713	 0.00958	
C	23.20941	24.73547	 0.16909	
C	21.99812	25.47255	 0.22711	
C	23.25282	27.56134	 0.29533	
C	22.03529	26.90917	 0.29985	
C	25.60930	14.69181	 0.29987	
C	24.39268	14.03914	 0.31824	
C	25.64473	16.12787	 0.19818	
C	24.43148	16.85973	 0.11279	
C	25.65951	18.98360	-0.01766	
C	24.42008	18.26829	-0.03298	
C	25.61948	23.25285	 0.06334	
C	25.66409	24.68135	 0.10002	
C	24.45454	25.42032	 0.17030	
C	25.72849	27.49500	 0.19634	
C	24.48075	26.84461	 0.22359	
C	28.05382	14.66075	 0.33087	
C	26.87160	13.99487	 0.36682	
C	28.11219	16.09993	 0.22867	
C	26.86493	16.81722	 0.16398	
C	28.09393	18.93737	 0.06050	
C	26.86406	18.23600	 0.06908	
C	28.07962	20.35027	 0.00992	
C	26.80853	21.03079	-0.02392	
C	28.06749	23.19030	 0.00451	
C	26.81276	22.48574	 0.00907	
C	28.11079	24.61113	 0.02836	
C	26.90327	25.35573	 0.07897	
C	28.19775	27.45215	 0.09620	
C	26.92523	26.78734	 0.12338	
C	29.30323	16.79603	 0.19374	
C	30.52681	18.94379	 0.08319	
C	29.33093	18.21693	 0.11146	
C	30.53628	20.34046	 0.02864	
C	29.30231	21.06092	 0.00564	
C	30.54309	23.18671	-0.02323	
C	29.30146	22.48413	-0.01179	
C	30.55240	24.58668	-0.01897	
C	29.36123	25.30722	 0.01318	
C	29.35628	26.74412	 0.04179	
C	31.76508	21.07772	 0.00461	
C	31.76606	22.43780	-0.02462	
H	28.99779	14.11146	 0.38035	
H	30.25104	16.25327	 0.23733	
H	31.47861	18.40647	 0.11082	
H	32.70495	20.51986	 0.01347	
H	32.70840	22.99142	-0.03993	
H	31.50666	25.11908	-0.02866	
H	30.31962	27.26030	 0.02460	
H	28.21320	28.54467	 0.12387	
H	25.75782	28.58739	 0.23299	
H	23.28398	28.65283	 0.34504	
H	20.79329	28.69859	 0.43356	
H	18.64741	27.49585	 0.42848	
H	17.38832	25.34341	 0.31903	
H	16.16033	23.18846	 0.21329	
H	14.93444	21.07644	 0.11151	
H	14.93514	18.60584	 0.03695	
H	16.13931	16.48254	 0.02884	
H	17.32549	14.34911	 0.10968	
H	19.43191	13.06357	 0.22514	
H	21.88213	13.01500	 0.31955	
H	24.36399	12.94880	 0.39243	
H	26.85390	12.90453	 0.44495	
H	23.75540	20.74875	-3.44523	
H	24.45562	21.61979	 0.15608	
Mn	23.23127	20.41286	-1.80033	
103
charge=0, mult=6, Total Energy=-4199.11030 Ha
Mn	23.83728	20.73640	 0.13991	
N	23.27149	18.91527	-0.58905	
N	21.96855	21.31131	 0.10601	
N	25.69062	20.27638	-0.59181	
N	24.32527	22.63507	 0.09913	
C	15.89495	19.14861	 0.33463	
C	15.88129	20.50490	 0.25261	
C	18.31892	14.86880	 0.47408	
C	18.31764	16.29676	 0.37190	
C	17.12485	17.01907	 0.40893	
C	18.36225	19.11829	 0.20817	
C	17.12376	18.40934	 0.31952	
C	18.34461	20.53578	 0.14522	
C	17.10228	21.25455	 0.16540	
C	18.28432	23.39173	 0.07263	
C	17.08928	22.64683	 0.11487	
C	18.30338	24.81449	 0.03913	
C	20.74120	14.80227	 0.25621	
C	19.47455	14.15292	 0.42508	
C	20.76599	16.23361	 0.15650	
C	19.56484	16.98816	 0.22512	
C	20.85778	19.11709	 0.01017	
C	19.60073	18.41298	 0.15169	
C	20.83007	20.57024	 0.06290	
C	19.56620	21.25038	 0.09051	
C	20.73335	23.40588	 0.06432	
C	19.52115	22.67818	 0.07529	
C	20.73724	24.82323	 0.03786	
C	19.49157	25.53146	 0.02088	
C	20.74399	27.64055	-0.01138	
C	19.55710	26.97375	-0.00771	
C	23.17116	14.70966	 0.01624	
C	21.92644	14.06934	 0.18846	
C	23.20134	16.12478	-0.13362	
C	21.99753	16.90874	-0.05540	
C	22.02708	18.31592	-0.15882	
C	23.17403	23.37155	 0.09027	
C	21.93887	22.67783	 0.09395	
C	23.17929	24.77985	 0.05657	
C	21.96672	25.51388	 0.03404	
C	23.24039	27.58782	 0.02319	
C	22.00987	26.94613	 0.01285	
C	25.62647	14.62158	-0.04854	
C	24.39797	13.98709	 0.02448	
C	25.66386	16.05003	-0.17630	
C	24.45167	16.76983	-0.26308	
C	25.69138	18.84939	-0.42215	
C	24.49128	18.17322	-0.42193	
C	25.55031	23.22194	 0.04857	
C	25.62739	24.65529	 0.07044	
C	24.43143	25.43655	 0.05921	
C	25.72351	27.49735	 0.08449	
C	24.46551	26.86403	 0.05186	
C	28.07470	14.59064	 0.01891	
C	26.88999	13.92458	 0.02317	
C	28.13610	16.03215	-0.05711	
C	26.89593	16.74294	-0.17935	
C	28.11315	18.88483	-0.14723	
C	26.91106	18.15271	-0.26763	
C	28.07007	20.32082	-0.07273	
C	26.85208	21.02732	-0.16977	
C	28.03354	23.15072	 0.12264	
C	26.77723	22.44300	-0.00690	
C	28.07574	24.57540	 0.17251	
C	26.87361	25.32720	 0.11509	
C	28.18219	27.41532	 0.20448	
C	26.90617	26.76217	 0.12943	
C	29.31759	16.75131	 0.00633	
C	30.53446	18.90534	 0.15322	
C	29.33865	18.17485	-0.00575	
C	30.52535	20.29902	 0.21652	
C	29.28902	21.02203	 0.12593	
C	30.51032	23.14662	 0.32183	
C	29.26979	22.44057	 0.18899	
C	30.51400	24.54115	 0.35325	
C	29.32636	25.26475	 0.27090	
C	29.33418	26.69868	 0.27985	
C	31.74033	21.04369	 0.37061	
C	31.73025	22.40318	 0.41539	
H	29.01572	14.03856	 0.08901	
H	30.26666	16.21761	 0.10634	
H	31.48275	18.36994	 0.24356	
H	32.68040	20.49089	 0.44486	
H	32.66404	22.96110	 0.52484	
H	31.46427	25.07433	 0.44119	
H	30.30003	27.20639	 0.34695	
H	28.20475	28.50823	 0.20969	
H	25.77425	28.58941	 0.08862	
H	23.27926	28.68051	 0.01362	
H	20.75630	28.73395	-0.03071	
H	18.61699	27.53219	-0.02397	
H	17.35018	25.35009	 0.03298	
H	16.13036	23.17170	 0.12333	
H	14.93641	21.05448	 0.26253	
H	14.95969	18.58775	 0.41165	
H	16.17599	16.48519	 0.50737	
H	17.35770	14.36218	 0.59487	
H	19.45818	13.06303	 0.50701	
H	21.89130	12.98153	 0.28613	
H	24.36041	12.89940	 0.13010	
H	26.87268	12.83393	 0.09708	
H	23.16277	19.16365	-1.58361	
H	25.53045	20.49657	-1.58602	
103
charge=0, mult=6, Total Energy=-4199.16984 Ha
N	23.25505	18.92112	-0.05826	
N	21.99048	21.26789	 0.13414	
N	25.64503	20.29814	 0.11265	
N	24.37546	22.64475	-0.07387	
C	15.86858	19.14557	 0.21297	
C	15.86490	20.49941	 0.11119	
C	18.28462	14.85077	 0.42779	
C	18.28139	16.28325	 0.35221	
C	17.09035	17.00865	 0.34347	
C	18.33701	19.10530	 0.18180	
C	17.09318	18.39902	 0.25069	
C	18.33543	20.52220	 0.08553	
C	17.09264	21.24690	 0.04733	
C	18.29287	23.37075	-0.07624	
C	17.08813	22.63126	-0.03812	
C	18.32007	24.78296	-0.13881	
C	20.71728	14.78654	 0.29527	
C	19.43953	14.13476	 0.40153	
C	20.73702	16.22291	 0.24846	
C	19.53253	16.97381	 0.27129	
C	20.83072	19.10393	 0.13361	
C	19.57061	18.39720	 0.19854	
C	20.82684	20.55089	 0.10666	
C	19.56157	21.23069	 0.04332	
C	20.74971	23.36727	-0.06607	
C	19.52949	22.65336	-0.03391	
C	20.75581	24.77965	-0.10891	
C	19.51640	25.49261	-0.14388	
C	20.76198	27.60184	-0.11465	
C	19.57763	26.93209	-0.16092	
C	23.15907	14.71516	 0.10517	
C	21.90335	14.06836	 0.22766	
C	23.18449	16.14063	 0.06091	
C	21.97586	16.89685	 0.14213	
C	22.01227	18.31633	 0.08272	
C	23.17801	23.34233	-0.08314	
C	21.96442	22.62273	-0.01374	
C	23.19871	24.75086	-0.04395	
C	21.98860	25.48057	-0.07289	
C	23.25014	27.56309	 0.02278	
C	22.02459	26.90880	-0.05550	
C	25.60694	14.65768	-0.06160	
C	24.38222	14.00312	 0.02834	
C	25.64266	16.08586	-0.08253	
C	24.43292	16.81587	-0.04220	
C	25.66812	18.94352	-0.03229	
C	24.45254	18.22464	-0.08352	
C	25.62093	23.25001	 0.05708	
C	25.65759	24.66903	 0.11752	
C	24.44833	25.42582	 0.04631	
C	25.73055	27.49817	 0.20434	
C	24.47414	26.85109	 0.09039	
C	28.05304	14.63394	-0.18627	
C	26.86897	13.96448	-0.12934	
C	28.11446	16.07337	-0.17345	
C	26.87540	16.78637	-0.13165	
C	28.10295	18.91275	-0.07030	
C	26.88220	18.19883	-0.09329	
C	28.07215	20.33576	 0.00524	
C	26.80836	21.01587	 0.07472	
C	28.06357	23.16927	 0.16009	
C	26.80308	22.46266	 0.10054	
C	28.10182	24.59266	 0.23372	
C	26.89717	25.34339	 0.21700	
C	28.19525	27.43136	 0.36613	
C	26.91700	26.77978	 0.26498	
C	29.31104	16.78292	-0.17724	
C	30.54463	18.93440	-0.08431	
C	29.33923	18.19517	-0.11721	
C	30.54103	20.31883	 0.00079	
C	29.29871	21.04410	 0.04240	
C	30.54130	23.16715	 0.20506	
C	29.29716	22.46086	 0.13896	
C	30.54436	24.55745	 0.29854	
C	29.35344	25.28308	 0.31095	
C	29.35036	26.71534	 0.38759	
C	31.76893	21.06637	 0.06211	
C	31.76555	22.42025	 0.16448	
H	28.99422	14.07887	-0.23131	
H	30.25866	16.23838	-0.20893	
H	31.49797	18.40051	-0.11409	
H	32.71089	20.51249	 0.02943	
H	32.70680	22.97469	 0.21419	
H	31.49807	25.08982	 0.35252	
H	30.31481	27.22622	 0.45689	
H	28.21692	28.52323	 0.41628	
H	25.76310	28.59018	 0.23929	
H	23.27590	28.65585	 0.04299	
H	20.77359	28.69538	-0.11794	
H	18.63607	27.48692	-0.20058	
H	17.37206	25.32703	-0.16654	
H	16.13442	23.16464	-0.06544	
H	14.92294	21.05336	 0.08032	
H	14.92757	18.59087	 0.26407	
H	16.13682	16.47620	 0.39940	
H	17.32035	14.33998	 0.49998	
H	19.41808	13.04285	 0.45072	
H	21.87096	12.97631	 0.26220	
H	24.35681	12.91039	 0.05024	
H	26.85723	12.87094	-0.12970	
H	23.20563	19.77141	-0.63144	
H	24.41548	21.80094	-0.65687	
Mn	23.83798	20.78867	 1.40801	
101
charge=0, mult=6, Total Energy=-4198.01230 Ha
N	23.30307	18.92155	 0.09488	
N	21.95887	21.31562	 0.10490	
N	25.67194	20.25253	 0.08185	
N	24.32774	22.64661	 0.09182	
C	15.88511	19.14945	 0.12269	
C	15.87546	20.50758	 0.12313	
C	18.29408	14.86150	 0.11574	
C	18.30031	16.29535	 0.11539	
C	17.10723	17.01537	 0.11898	
C	18.35707	19.11687	 0.11551	
C	17.11295	18.40886	 0.11908	
C	18.34364	20.53688	 0.11607	
C	17.10029	21.25602	 0.11998	
C	18.28477	23.39480	 0.11690	
C	17.08918	22.64731	 0.12042	
C	18.30206	24.81568	 0.11636	
C	20.72540	14.80319	 0.10755	
C	19.44894	14.14671	 0.11223	
C	20.75789	16.23914	 0.10697	
C	19.55222	16.98947	 0.11122	
C	20.85649	19.12174	 0.10682	
C	19.59532	18.41311	 0.11121	
C	20.82614	20.56220	 0.10809	
C	19.56329	21.25335	 0.11266	
C	20.72965	23.41158	 0.10872	
C	19.52034	22.67962	 0.11313	
C	20.73415	24.82721	 0.10755	
C	19.49017	25.53519	 0.11167	
C	20.74245	27.64390	 0.10473	
C	19.55531	26.97677	 0.11014	
C	23.16817	14.70227	 0.09780	
C	21.90788	14.06994	 0.10337	
C	23.19993	16.12954	 0.09667	
C	22.00413	16.90811	 0.10166	
C	22.07062	18.34615	 0.10109	
C	23.16460	23.38006	 0.09779	
C	21.93733	22.69047	 0.10430	
C	23.17672	24.78653	 0.09669	
C	21.96525	25.51897	 0.10167	
C	23.24006	27.59011	 0.09395	
C	22.00756	26.94967	 0.10002	
C	25.62326	14.61848	 0.08704	
C	24.39075	13.97805	 0.09306	
C	25.66557	16.04918	 0.08534	
C	24.45409	16.78163	 0.09021	
C	25.69348	18.87769	 0.08254	
C	24.46621	18.18809	 0.08903	
C	25.56019	23.22200	 0.08563	
C	25.62668	24.66004	 0.08511	
C	24.43088	25.43861	 0.09019	
C	25.72293	27.49821	 0.08347	
C	24.46264	26.86588	 0.08910	
C	28.07551	14.59139	 0.07705	
C	26.88837	13.92425	 0.08243	
C	28.14064	16.03296	 0.07545	
C	26.89666	16.74094	 0.07948	
C	28.11048	18.88853	 0.07381	
C	26.90116	18.15657	 0.07822	
C	28.06753	20.31480	 0.07418	
C	26.80467	21.00596	 0.07868	
C	28.03549	23.15505	 0.07552	
C	26.77433	22.44642	 0.07991	
C	28.07860	24.57868	 0.07549	
C	26.87293	25.32902	 0.07978	
C	28.18187	27.42145	 0.07449	
C	26.90541	26.76496	 0.07921	
C	29.32875	16.75248	 0.07076	
C	30.54163	18.92085	 0.06657	
C	29.34605	18.17335	 0.07012	
C	30.53052	20.31214	 0.06692	
C	29.28717	21.03127	 0.07076	
C	30.51787	23.15929	 0.06765	
C	29.27374	22.45128	 0.07125	
C	30.52358	24.55278	 0.06769	
C	29.33051	25.27280	 0.07128	
C	29.33673	26.70665	 0.07092	
C	31.75536	21.06057	 0.06373	
C	31.74571	22.41870	 0.06408	
H	29.01571	14.03313	 0.07395	
H	30.28258	16.21842	 0.06791	
H	31.50013	18.39545	 0.06381	
H	32.69857	20.50841	 0.06107	
H	32.68319	22.98096	 0.06169	
H	31.47629	25.08843	 0.06485	
H	30.30421	27.21544	 0.06764	
H	28.20153	28.51425	 0.07411	
H	25.77307	28.59021	 0.08279	
H	23.28042	28.68257	 0.09282	
H	20.75472	28.73733	 0.10362	
H	18.61510	27.53503	 0.11331	
H	17.34824	25.34973	 0.11927	
H	16.13068	23.17270	 0.12324	
H	14.93224	21.05974	 0.12583	
H	14.94762	18.58720	 0.12505	
H	16.15452	16.47973	 0.12180	
H	17.32660	14.35272	 0.11899	
H	19.42928	13.05390	 0.11261	
H	21.85775	12.97795	 0.10408	
H	24.35040	12.88558	 0.09423	
H	26.87609	12.83082	 0.08360	
Mn	23.81540	20.78408	 0.09318	
103
charge=2, mult=2, Total Energy=-4198.84113 Ha
N	23.32265	18.93339	-0.05559	
N	21.96341	21.35188	-0.03911	
N	25.67813	20.25826	-0.05092	
N	24.31889	22.67657	-0.05291	
C	15.90584	19.16930	 0.15477	
C	15.88998	20.52753	 0.19168	
C	18.30913	14.89194	 0.10239	
C	18.32477	16.32483	 0.08375	
C	17.13162	17.04450	 0.09825	
C	18.38226	19.14835	 0.08482	
C	17.13754	18.43809	 0.10925	
C	18.35824	20.56123	 0.11690	
C	17.11279	21.27422	 0.17926	
C	18.29614	23.41240	 0.21669	
C	17.10097	22.66478	 0.22987	
C	18.31276	24.82528	 0.27431	
C	20.73513	14.82751	 0.10771	
C	19.46112	14.17163	 0.11597	
C	20.77323	16.26302	 0.07047	
C	19.57878	17.01883	 0.06076	
C	20.87978	19.15144	 0.00240	
C	19.62627	18.44672	 0.04458	
C	20.84078	20.60080	 0.01172	
C	19.57601	21.28145	 0.09216	
C	20.73549	23.42854	 0.12020	
C	19.53279	22.69854	 0.14098	
C	20.74253	24.84391	 0.18323	
C	19.50871	25.55352	 0.26068	
C	20.75424	27.65812	 0.30549	
C	19.56345	26.98755	 0.32015	
C	23.17698	14.72611	 0.13758	
C	21.91689	14.09348	 0.14044	
C	23.20970	16.15468	 0.08502	
C	22.02155	16.92918	 0.05117	
C	22.09729	18.36449	-0.00749	
C	23.18234	23.40435	 0.01765	
C	21.93302	22.70132	 0.02730	
C	23.18413	24.80606	 0.09794	
C	21.97190	25.53595	 0.16986	
C	23.25061	27.60358	 0.21849	
C	22.00721	26.95965	 0.23164	
C	25.63628	14.64916	 0.19369	
C	24.39277	14.00537	 0.18758	
C	25.67116	16.07314	 0.13791	
C	24.45843	16.80332	 0.07811	
C	25.70900	18.90849	 0.00896	
C	24.45966	18.20539	 0.00423	
C	25.54452	23.24534	-0.01062	
C	25.62070	24.68044	 0.05239	
C	24.43284	25.45477	 0.09815	
C	25.72602	27.51582	 0.15029	
C	24.46597	26.88312	 0.15572	
C	28.08062	14.62093	 0.26468	
C	26.88976	13.95036	 0.25505	
C	28.13496	16.05528	 0.21198	
C	26.90060	16.76519	 0.14616	
C	28.11001	18.91084	 0.10620	
C	26.90719	18.18087	 0.08995	
C	28.06647	20.32814	 0.06330	
C	26.80116	21.00908	-0.00586	
C	28.01592	23.16303	 0.02438	
C	26.76213	22.45841	-0.01091	
C	28.06350	24.59087	 0.04384	
C	26.86913	25.34660	 0.06445	
C	28.18152	27.43790	 0.10530	
C	26.90751	26.78197	 0.10550	
C	29.33097	16.78353	 0.22151	
C	30.54241	18.94433	 0.17864	
C	29.34718	18.19670	 0.17040	
C	30.53026	20.33508	 0.13313	
C	29.28440	21.04829	 0.08187	
C	30.50508	23.17149	 0.07122	
C	29.26018	22.46128	 0.05399	
C	30.51090	24.56511	 0.06334	
C	29.31766	25.28483	 0.05909	
C	29.33339	26.71767	 0.08093	
C	31.75314	21.08178	 0.13931	
C	31.73704	22.44012	 0.10619	
H	29.02106	14.06679	 0.31281	
H	30.28267	16.24847	 0.27038	
H	31.50019	18.41987	 0.22210	
H	32.69700	20.53271	 0.17207	
H	32.66993	23.00849	 0.11254	
H	31.46276	25.10047	 0.07433	
H	30.30325	27.21998	 0.08473	
H	28.20396	28.52991	 0.12868	
H	25.77655	28.60708	 0.18697	
H	23.28899	28.69502	 0.26288	
H	20.76969	28.74974	 0.35133	
H	18.62337	27.54142	 0.37767	
H	17.36140	25.36007	 0.33209	
H	16.14351	23.18903	 0.28201	
H	14.94635	21.07645	 0.23259	
H	14.97305	18.60084	 0.16614	
H	16.17983	16.50916	 0.11490	
H	17.33932	14.38965	 0.11236	
H	19.43881	13.07956	 0.13671	
H	21.86661	13.00209	 0.17386	
H	24.35467	12.91374	 0.22775	
H	26.87467	12.85851	 0.29561	
H	23.53349	20.55139	-2.86372	
H	24.10733	21.05734	-2.86366	
Mn	23.82005	20.80520	-0.31522	
103
charge=2, mult=2, Total Energy=-4198.79862 Ha
N	23.32693	18.91549	 0.07095	
N	21.94690	21.33979	-0.13584	
N	25.68486	20.23357	-0.04284	
N	24.32413	22.67797	-0.54977	
C	15.91301	19.16118	 0.21168	
C	15.89258	20.52146	 0.20188	
C	18.31101	14.87962	 0.24038	
C	18.32887	16.31385	 0.20178	
C	17.14195	17.03525	 0.21145	
C	18.38201	19.14028	 0.12359	
C	17.14596	18.43523	 0.18016	
C	18.35566	20.55853	 0.09699	
C	17.11029	21.26917	 0.14960	
C	18.27845	23.41368	 0.10337	
C	17.09424	22.66585	 0.15732	
C	18.29719	24.83764	 0.13891	
C	20.73587	14.80988	 0.19989	
C	19.46006	14.15735	 0.23846	
C	20.77430	16.24846	 0.15887	
C	19.58241	17.00547	 0.15648	
C	20.87899	19.13898	 0.05285	
C	19.62867	18.43679	 0.10831	
C	20.83373	20.59714	-0.02696	
C	19.56398	21.27850	 0.02100	
C	20.71019	23.43551	-0.06602	
C	19.51540	22.70003	 0.01572	
C	20.72181	24.84641	-0.01247	
C	19.47943	25.55812	 0.09770	
C	20.73636	27.66121	 0.16614	
C	19.54826	26.99872	 0.17157	
C	23.17479	14.70353	 0.16537	
C	21.91558	14.07414	 0.20105	
C	23.20838	16.13471	 0.13194	
C	22.02150	16.91311	 0.12625	
C	22.09357	18.35025	 0.08152	
C	23.12044	23.41931	-0.29619	
C	21.91733	22.71105	-0.18314	
C	23.15938	24.80200	-0.15533	
C	21.95106	25.53397	-0.03091	
C	23.23294	27.58979	 0.10620	
C	21.99777	26.96216	 0.07837	
C	25.63380	14.62073	 0.11494	
C	24.39401	13.98340	 0.15704	
C	25.67309	16.04920	 0.08299	
C	24.45905	16.77823	 0.09558	
C	25.71513	18.88023	 0.00943	
C	24.46130	18.18173	 0.06536	
C	25.59334	23.25009	-0.18166	
C	25.62470	24.66620	-0.06067	
C	24.42331	25.44594	-0.08535	
C	25.71271	27.48836	 0.17541	
C	24.45512	26.85574	 0.05522	
C	28.08115	14.58740	 0.06389	
C	26.89092	13.92084	 0.10128	
C	28.13974	16.02518	 0.03538	
C	26.90228	16.73565	 0.04088	
C	28.11271	18.88835	-0.01629	
C	26.91187	18.15486	 0.00537	
C	28.06598	20.30682	-0.02909	
C	26.79789	20.98222	-0.06447	
C	28.02008	23.15365	 0.04405	
C	26.75701	22.45697	-0.07850	
C	28.05979	24.57371	 0.12411	
C	26.86362	25.32880	 0.09825	
C	28.16779	27.41623	 0.32227	
C	26.89531	26.76232	 0.19782	
C	29.33204	16.75113	 0.01170	
C	30.53863	18.91859	 0.01343	
C	29.35224	18.17244	-0.00298	
C	30.52429	20.31877	 0.03810	
C	29.28365	21.02889	 0.01699	
C	30.49639	23.15012	 0.16263	
C	29.25860	22.44623	 0.07362	
C	30.49824	24.54788	 0.24785	
C	29.31254	25.26730	 0.23741	
C	29.31966	26.69995	 0.33724	
C	31.74477	21.06137	 0.10296	
C	31.72703	22.42045	 0.16745	
H	29.02116	14.03047	 0.05653	
H	30.28495	16.21622	 0.01396	
H	31.49939	18.39812	 0.02603	
H	32.68892	20.51208	 0.11037	
H	32.65945	22.98664	 0.22664	
H	31.45028	25.07798	 0.32565	
H	30.28610	27.20107	 0.42817	
H	28.18458	28.50576	 0.40045	
H	25.75412	28.57661	 0.26805	
H	23.28429	28.67752	 0.19849	
H	20.75647	28.75176	 0.23446	
H	18.61067	27.55562	 0.24352	
H	17.34467	25.36794	 0.21529	
H	16.13397	23.18469	 0.21082	
H	14.94694	21.06747	 0.23406	
H	14.98219	18.59061	 0.25025	
H	16.18862	16.50321	 0.24881	
H	17.33990	14.38052	 0.27168	
H	19.43640	13.06558	 0.26728	
H	21.86392	12.98291	 0.22910	
H	24.35462	12.89134	 0.18147	
H	26.87540	12.82835	 0.12287	
H	23.79098	20.50502	-1.56711	
H	24.37456	22.50158	-1.56694	
Mn	23.79540	20.77978	-0.05843	
103
charge=2, mult=2, Total Energy=-4198.79313 Ha
N	23.28146	18.89790	-0.19642	
N	22.00066	21.29410	-0.15971	
N	25.63524	20.29119	-0.13619	
N	24.38737	22.67246	 0.33102	
C	15.89071	19.14913	-0.14352	
C	15.88744	20.50493	-0.06043	
C	18.28516	14.85902	-0.05569	
C	18.29874	16.28879	-0.11275	
C	17.10799	17.01564	-0.17048	
C	18.36546	19.11374	-0.11997	
C	17.11608	18.40689	-0.15403	
C	18.36042	20.52193	-0.03844	
C	17.11577	21.24274	 0.01130	
C	18.32014	23.35774	 0.20678	
C	17.11209	22.62413	 0.12975	
C	18.33927	24.75553	 0.34221	
C	20.70857	14.79443	 0.10730	
C	19.43557	14.13987	 0.05604	
C	20.74308	16.22569	 0.01728	
C	19.55351	16.97915	-0.08592	
C	20.85700	19.10963	-0.15710	
C	19.60321	18.40710	-0.13011	
C	20.84736	20.54885	-0.11563	
C	19.59043	21.23054	 0.00543	
C	20.77148	23.35209	 0.22541	
C	19.55768	22.64176	 0.13930	
C	20.77426	24.76324	 0.34167	
C	19.54523	25.47515	 0.39749	
C	20.77848	27.58125	 0.46905	
C	19.58968	26.90284	 0.47785	
C	23.15216	14.71928	 0.27549	
C	21.89260	14.07317	 0.24015	
C	23.18325	16.14700	 0.15721	
C	21.99013	16.89846	 0.03124	
C	22.06249	18.31766	-0.11471	
C	23.20304	23.33941	 0.27217	
C	21.97994	22.62155	 0.12063	
C	23.21454	24.74459	 0.28349	
C	22.00136	25.46798	 0.33632	
C	23.26669	27.55091	 0.33277	
C	22.02656	26.88734	 0.38363	
C	25.60832	14.68436	 0.41476	
C	24.36411	14.02006	 0.40853	
C	25.63564	16.09763	 0.28966	
C	24.42394	16.81701	 0.16380	
C	25.66780	18.94823	-0.01943	
C	24.42180	18.21580	-0.01696	
C	25.61671	23.25129	 0.14574	
C	25.65770	24.67146	 0.11903	
C	24.45787	25.41959	 0.23104	
C	25.73718	27.50032	 0.13255	
C	24.48314	26.84693	 0.23834	
C	28.04556	14.66973	 0.48858	
C	26.85507	13.99356	 0.52255	
C	28.09111	16.09189	 0.34858	
C	26.86465	16.80036	 0.25766	
C	28.08502	18.92348	 0.07856	
C	26.86897	18.21279	 0.11734	
C	28.05295	20.33644	-0.01249	
C	26.79170	21.01542	-0.05923	
C	28.04362	23.16837	-0.06704	
C	26.79069	22.46303	 0.00321	
C	28.08812	24.59441	-0.07721	
C	26.89630	25.34738	 0.00695	
C	28.19328	27.43894	-0.09388	
C	26.92272	26.78292	 0.01360	
C	29.30135	16.81006	 0.28521	
C	30.53088	18.94253	 0.07583	
C	29.32448	18.20687	 0.14821	
C	30.52592	20.32909	-0.02917	
C	29.28413	21.04857	-0.04996	
C	30.52306	23.16710	-0.18622	
C	29.27807	22.45980	-0.11260	
C	30.52824	24.56184	-0.22630	
C	29.34050	25.28765	-0.16713	
C	29.34521	26.72029	-0.18174	
C	31.75146	21.06796	-0.11403	
C	31.74702	22.42544	-0.19756	
H	28.98912	14.12383	 0.56318	
H	30.24757	16.26661	 0.34453	
H	31.48316	18.40790	 0.10576	
H	32.69151	20.51120	-0.10898	
H	32.68542	22.98158	-0.26099	
H	31.48085	25.09322	-0.28847	
H	30.30926	27.22867	-0.25871	
H	28.21507	28.53132	-0.09730	
H	25.76823	28.59249	 0.14017	
H	23.28707	28.64349	 0.35228	
H	20.79007	28.67261	 0.52004	
H	18.64559	27.45013	 0.53179	
H	17.39127	25.29687	 0.39098	
H	16.16086	23.15996	 0.16996	
H	14.94854	21.06309	-0.03870	
H	14.95211	18.59153	-0.18765	
H	16.15455	16.48286	-0.19612	
H	17.31727	14.35333	-0.08955	
H	19.40857	13.04906	 0.11180	
H	21.85091	12.98401	 0.31655	
H	24.34108	12.93140	 0.50051	
H	26.84315	12.90580	 0.62492	
H	23.65546	21.97720	-2.09749	
H	24.39734	21.71902	 0.69949	
Mn	23.61336	20.60938	-1.24924	
103
charge=2, mult=2, Total Energy=-4198.80415 Ha
Mn	23.83726	20.74036	 0.26754	
N	23.27373	18.92741	-0.52760	
N	21.96040	21.31461	 0.09568	
N	25.67825	20.28128	-0.51450	
N	24.32544	22.64449	 0.11805	
C	15.91640	19.15119	 0.37383	
C	15.89998	20.50848	 0.27602	
C	18.33044	14.86588	 0.50770	
C	18.33023	16.29929	 0.40770	
C	17.14653	17.01964	 0.45469	
C	18.37877	19.11948	 0.22644	
C	17.14560	18.41816	 0.35396	
C	18.35755	20.53802	 0.14080	
C	17.11889	21.24940	 0.16423	
C	18.29010	23.39106	 0.03674	
C	17.10657	22.64848	 0.09496	
C	18.31037	24.81746	-0.00605	
C	20.74746	14.80681	 0.25983	
C	19.48168	14.15183	 0.44154	
C	20.77415	16.24176	 0.16632	
C	19.57776	16.99294	 0.24958	
C	20.87185	19.10872	 0.02516	
C	19.61339	18.41181	 0.17382	
C	20.84179	20.58057	 0.05383	
C	19.57192	21.25666	 0.06595	
C	20.73557	23.40339	 0.03164	
C	19.52934	22.67570	 0.03938	
C	20.74173	24.82220	 0.00024	
C	19.49297	25.53337	-0.02583	
C	20.74101	27.64266	-0.05990	
C	19.55621	26.97671	-0.06003	
C	23.17701	14.71866	-0.00424	
C	21.92760	14.08335	 0.17539	
C	23.20404	16.13203	-0.13978	
C	22.00244	16.90774	-0.04741	
C	22.02932	18.32363	-0.14348	
C	23.17663	23.37173	 0.08870	
C	21.93671	22.67444	 0.07964	
C	23.17913	24.77652	 0.03820	
C	21.96420	25.50924	 0.00220	
C	23.23319	27.58297	-0.00792	
C	22.00650	26.94561	-0.02520	
C	25.62697	14.62068	-0.09660	
C	24.39742	13.98822	-0.01563	
C	25.66319	16.04985	-0.21202	
C	24.45383	16.77504	-0.28038	
C	25.68837	18.85107	-0.41358	
C	24.48994	18.17588	-0.41917	
C	25.53449	23.21723	 0.06527	
C	25.61810	24.65348	 0.06716	
C	24.42822	25.42802	 0.04379	
C	25.71243	27.48328	 0.07474	
C	24.46210	26.85839	 0.03231	
C	28.07481	14.58892	-0.04453	
C	26.89032	13.92262	-0.04296	
C	28.13531	16.03101	-0.09921	
C	26.89535	16.74316	-0.21127	
C	28.10409	18.88607	-0.14043	
C	26.90419	18.15349	-0.27603	
C	28.06762	20.31576	-0.05061	
C	26.84341	21.02892	-0.13633	
C	28.02759	23.13922	 0.15752	
C	26.77584	22.42605	 0.02928	
C	28.06617	24.56199	 0.19856	
C	26.86441	25.31733	 0.12372	
C	28.17025	27.40147	 0.22037	
C	26.90168	26.74539	 0.13459	
C	29.31560	16.75201	-0.02466	
C	30.52117	18.91146	 0.14792	
C	29.32665	18.17423	-0.01495	
C	30.51841	20.29615	 0.22428	
C	29.27775	21.01931	 0.14458	
C	30.50310	23.13787	 0.35158	
C	29.25929	22.43227	 0.21915	
C	30.50425	24.52393	 0.38685	
C	29.30868	25.25116	 0.29949	
C	29.32235	26.68224	 0.30522	
C	31.73899	21.03757	 0.38127	
C	31.72888	22.39277	 0.43722	
H	29.01616	14.03674	 0.01243	
H	30.26735	16.22243	 0.06463	
H	31.46996	18.37467	 0.22660	
H	32.67683	20.48093	 0.44604	
H	32.66082	22.95244	 0.54715	
H	31.45144	25.06096	 0.47706	
H	30.28813	27.18765	 0.37763	
H	28.19182	28.49383	 0.22415	
H	25.76668	28.57502	 0.07464	
H	23.27485	28.67505	-0.02074	
H	20.75661	28.73531	-0.08287	
H	18.61506	27.53184	-0.08273	
H	17.35634	25.35041	-0.01515	
H	16.14601	23.16981	 0.10450	
H	14.95645	21.05901	 0.29109	
H	14.98395	18.58961	 0.46797	
H	16.19676	16.49112	 0.56564	
H	17.36972	14.36233	 0.63868	
H	19.46986	13.06209	 0.51839	
H	21.89351	12.99454	 0.26403	
H	24.35457	12.90032	 0.07961	
H	26.87288	12.83146	 0.01577	
H	23.16003	19.25930	-1.49914	
H	25.45631	20.55351	-1.48625	
103
charge=2, mult=2, Total Energy=-4198.79634 Ha
N	23.27004	18.94106	-0.00298	
N	21.98361	21.27064	 0.07315	
N	25.66003	20.29245	 0.11206	
N	24.35812	22.60447	-0.04576	
C	15.88643	19.14878	 0.12016	
C	15.88365	20.50457	 0.01989	
C	18.29687	14.85875	 0.41232	
C	18.29578	16.29261	 0.32181	
C	17.10663	17.01305	 0.28242	
C	18.35367	19.10912	 0.12162	
C	17.11274	18.40842	 0.17698	
C	18.35057	20.52769	 0.01864	
C	17.11114	21.24322	-0.02717	
C	18.29876	23.37629	-0.11261	
C	17.10760	22.63752	-0.09832	
C	18.32071	24.79972	-0.14077	
C	20.72660	14.80848	 0.33414	
C	19.45399	14.14806	 0.41706	
C	20.75133	16.24109	 0.27402	
C	19.54684	16.98752	 0.26008	
C	20.84441	19.10704	 0.11352	
C	19.58461	18.40442	 0.16772	
C	20.84003	20.56185	 0.05505	
C	19.56916	21.24034	-0.01648	
C	20.74538	23.37584	-0.08046	
C	19.53419	22.65851	-0.07608	
C	20.75243	24.79027	-0.08494	
C	19.50701	25.50874	-0.11487	
C	20.75445	27.61476	-0.02494	
C	19.57098	26.95160	-0.09519	
C	23.16895	14.73523	 0.18959	
C	21.91820	14.09263	 0.29463	
C	23.19579	16.15484	 0.14145	
C	21.99146	16.91162	 0.19279	
C	22.02596	18.33344	 0.11344	
C	23.16242	23.34533	-0.05126	
C	21.95477	22.63801	-0.03404	
C	23.18887	24.74313	 0.00325	
C	21.97805	25.47877	-0.02148	
C	23.23973	27.55344	 0.11554	
C	22.01675	26.91392	 0.02441	
C	25.61591	14.65056	 0.03185	
C	24.39407	14.01013	 0.12628	
C	25.65532	16.08644	 0.00320	
C	24.44469	16.82220	 0.04725	
C	25.67914	18.92790	 0.00894	
C	24.46634	18.22216	 0.00024	
C	25.61084	23.22828	 0.08451	
C	25.64168	24.64874	 0.15571	
C	24.43793	25.40895	 0.10269	
C	25.71597	27.46962	 0.27604	
C	24.46444	26.82677	 0.16514	
C	28.05936	14.61241	-0.12770	
C	26.87676	13.94952	-0.04383	
C	28.12431	16.05536	-0.13561	
C	26.87973	16.77376	-0.07450	
C	28.09888	18.90424	-0.08381	
C	26.88636	18.18841	-0.06202	
C	28.06722	20.32166	-0.02873	
C	26.79801	20.99872	 0.06138	
C	28.05011	23.15956	 0.14663	
C	26.78941	22.45843	 0.10295	
C	28.08664	24.57611	 0.23429	
C	26.88176	25.32052	 0.24624	
C	28.17928	27.41448	 0.39935	
C	26.90644	26.75385	 0.31221	
C	29.31054	16.76298	-0.18182	
C	30.52437	18.92576	-0.15744	
C	29.33417	18.18657	-0.14832	
C	30.52270	20.32127	-0.08302	
C	29.28501	21.03557	-0.01542	
C	30.52085	23.15549	 0.13035	
C	29.28086	22.45442	 0.08912	
C	30.52653	24.55195	 0.24163	
C	29.33880	25.27175	 0.29227	
C	29.33697	26.70543	 0.38904	
C	31.74959	21.06096	-0.05410	
C	31.74660	22.41689	 0.05240	
H	28.99843	14.05596	-0.18318	
H	30.26062	16.22506	-0.22899	
H	31.48054	18.39860	-0.20839	
H	32.68990	20.50749	-0.11156	
H	32.68589	22.97443	 0.08001	
H	31.48088	25.08270	 0.27901	
H	30.30129	27.21612	 0.44552	
H	28.19306	28.50512	 0.46338	
H	25.74903	28.56108	 0.32656	
H	23.27808	28.64491	 0.15547	
H	20.77247	28.70738	-0.00174	
H	18.63066	27.50775	-0.12759	
H	17.36935	25.33700	-0.16414	
H	16.15084	23.16520	-0.12837	
H	14.94360	21.06005	-0.01977	
H	14.94708	18.59208	 0.16010	
H	16.15260	16.48231	 0.32628	
H	17.33226	14.34852	 0.46810	
H	19.43906	13.05706	 0.47461	
H	21.88472	13.00078	 0.33626	
H	24.35642	12.91818	 0.15254	
H	26.85802	12.85672	-0.03281	
H	23.25014	19.72197	-0.67141	
H	24.38278	21.90169	-0.79967	
Mn	23.81930	20.87527	 1.25077	
101
charge=2, mult=2, Total Energy=-4197.67514 Ha
N	23.31907	18.92356	 0.08067	
N	21.96791	21.32797	 0.08403	
N	25.66284	20.24023	 0.06522	
N	24.31172	22.64453	 0.08238	
C	15.89794	19.15055	 0.09597	
C	15.88287	20.50939	 0.06982	
C	18.30245	14.87265	 0.17292	
C	18.31721	16.30473	 0.14798	
C	17.12436	17.02518	 0.13947	
C	18.37449	19.12905	 0.09928	
C	17.12915	18.41847	 0.11194	
C	18.35202	20.54162	 0.07678	
C	17.10555	21.25635	 0.06162	
C	18.28830	23.39414	 0.04198	
C	17.09129	22.64808	 0.04194	
C	18.30450	24.80763	 0.03095	
C	20.72937	14.80829	 0.14470	
C	19.45544	14.15307	 0.17109	
C	20.76693	16.24448	 0.12691	
C	19.57192	16.99846	 0.12869	
C	20.87209	19.13059	 0.09593	
C	19.61779	18.42586	 0.10808	
C	20.83345	20.57511	 0.08414	
C	19.57341	21.26003	 0.07238	
C	20.72859	23.40783	 0.06190	
C	19.52590	22.67919	 0.05777	
C	20.73616	24.82464	 0.05474	
C	19.50176	25.53631	 0.03920	
C	20.74751	27.64102	 0.04927	
C	19.55560	26.97094	 0.03533	
C	23.17001	14.70617	 0.10338	
C	21.91055	14.07192	 0.13287	
C	23.20290	16.13506	 0.09233	
C	22.01561	16.91399	 0.10470	
C	22.08595	18.34638	 0.09412	
C	23.17151	23.38300	 0.07790	
C	21.93059	22.68577	 0.07509	
C	23.18008	24.78508	 0.07653	
C	21.96609	25.51576	 0.06549	
C	23.24550	27.58351	 0.08251	
C	22.00045	26.94027	 0.06571	
C	25.63025	14.62789	 0.05346	
C	24.38544	13.98463	 0.08311	
C	25.66454	16.05238	 0.04912	
C	24.45068	16.78303	 0.06860	
C	25.70006	18.88240	 0.05482	
C	24.45923	18.18512	 0.06720	
C	25.54494	23.22172	 0.08299	
C	25.61539	24.65412	 0.09076	
C	24.42803	25.43307	 0.08744	
C	25.72072	27.49627	 0.11097	
C	24.46105	26.86198	 0.09413	
C	28.07478	14.59726	 0.00330	
C	26.88306	13.92719	 0.02825	
C	28.12858	16.03187	 0.00408	
C	26.89431	16.74353	 0.02741	
C	28.10457	18.88898	 0.02116	
C	26.90192	18.16034	 0.03315	
C	28.05723	20.30812	 0.03748	
C	26.79733	20.99304	 0.05920	
C	28.01316	23.14227	 0.07549	
C	26.75879	22.43753	 0.07358	
C	28.05922	24.56969	 0.09434	
C	26.86423	25.32366	 0.10073	
C	28.17605	27.41516	 0.13001	
C	26.90195	26.75990	 0.11495	
C	29.32574	16.76055	-0.01321	
C	30.53903	18.92007	-0.00992	
C	29.34203	18.17404	-0.00277	
C	30.52494	20.31179	 0.01070	
C	29.27862	21.02651	 0.03442	
C	30.50175	23.14965	 0.06132	
C	29.25636	22.43908	 0.05750	
C	30.50679	24.54297	 0.08742	
C	29.31404	25.26345	 0.10308	
C	29.32902	26.69557	 0.12502	
C	31.74768	21.05870	 0.01171	
C	31.73282	22.41755	 0.03791	
H	29.01536	14.04167	-0.01530	
H	30.27754	16.22373	-0.03115	
H	31.49686	18.39458	-0.02812	
H	32.69156	20.50901	-0.00663	
H	32.66646	22.98474	 0.04065	
H	31.45878	25.07834	 0.09273	
H	30.29836	27.19883	 0.13530	
H	28.19794	28.50736	 0.14405	
H	25.77056	28.58802	 0.11943	
H	23.28284	28.67595	 0.08557	
H	20.76249	28.73362	 0.04792	
H	18.61492	27.52653	 0.02273	
H	17.35261	25.34444	 0.01876	
H	16.13336	23.17355	 0.02972	
H	14.93889	21.05907	 0.05703	
H	14.96434	18.58334	 0.10426	
H	16.17245	16.48979	 0.15177	
H	17.33323	14.36939	 0.19122	
H	19.43367	13.06091	 0.18766	
H	21.86080	12.98020	 0.14455	
H	24.34821	12.89220	 0.08962	
H	26.86813	12.83458	 0.02960	
Mn	23.81553	20.78405	 0.08296	
101
charge=2, mult=2, Total Energy=-4197.67513 Ha
N	23.32037	18.92270	 0.11881	
N	21.96926	21.32714	 0.11883	
N	25.66422	20.23931	 0.10397	
N	24.31312	22.64366	 0.11792	
C	15.89926	19.14992	 0.13236	
C	15.88423	20.50875	 0.10530	
C	18.30363	14.87198	 0.21070	
C	18.31843	16.30406	 0.18538	
C	17.12560	17.02453	 0.17672	
C	18.37580	19.12834	 0.13538	
C	17.13045	18.41782	 0.14854	
C	18.35337	20.54090	 0.11192	
C	17.10694	21.25566	 0.09636	
C	18.28974	23.39339	 0.07506	
C	17.09271	22.64737	 0.07563	
C	18.30599	24.80688	 0.06331	
C	20.73055	14.80753	 0.18253	
C	19.45659	14.15236	 0.20899	
C	20.76814	16.24372	 0.16444	
C	19.57316	16.99773	 0.16587	
C	20.87339	19.12981	 0.13237	
C	19.61908	18.42512	 0.14462	
C	20.83480	20.57433	 0.11941	
C	19.57477	21.25927	 0.10693	
C	20.73004	23.40702	 0.09510	
C	19.52732	22.67842	 0.09125	
C	20.73764	24.82383	 0.08753	
C	19.50326	25.53553	 0.07153	
C	20.74906	27.64020	 0.08207	
C	19.55714	26.97015	 0.06749	
C	23.17119	14.70534	 0.14169	
C	21.91170	14.07113	 0.17098	
C	23.20413	16.13422	 0.13057	
C	22.01685	16.91318	 0.14242	
C	22.08723	18.34557	 0.13156	
C	23.17294	23.38214	 0.11224	
C	21.93200	22.68494	 0.10896	
C	23.18154	24.78422	 0.11078	
C	21.96758	25.51493	 0.09887	
C	23.24702	27.58264	 0.11740	
C	22.00198	26.93942	 0.09933	
C	25.63143	14.62698	 0.09247	
C	24.38659	13.98376	 0.12176	
C	25.66577	16.05147	 0.08818	
C	24.45193	16.78216	 0.10727	
C	25.70138	18.88148	 0.09384	
C	24.46051	18.18425	 0.10587	
C	25.54636	23.22081	 0.11989	
C	25.61683	24.65320	 0.12768	
C	24.42949	25.43218	 0.12306	
C	25.72221	27.49534	 0.14857	
C	24.46254	26.86108	 0.13012	
C	28.07597	14.59627	 0.04302	
C	26.88422	13.92624	 0.06758	
C	28.12982	16.03089	 0.04390	
C	26.89557	16.74257	 0.06688	
C	28.10590	18.88799	 0.06099	
C	26.90322	18.15939	 0.07261	
C	28.05859	20.30713	 0.07716	
C	26.79870	20.99208	 0.09810	
C	28.01456	23.14128	 0.11487	
C	26.76018	22.43658	 0.11194	
C	28.06064	24.56870	 0.13392	
C	26.86567	25.32271	 0.13917	
C	28.17752	27.41415	 0.17035	
C	26.90341	26.75895	 0.15373	
C	29.32701	16.75952	 0.02704	
C	30.54037	18.91901	 0.03096	
C	29.34334	18.17301	 0.03756	
C	30.52630	20.31073	 0.05169	
C	29.28000	21.02549	 0.07473	
C	30.50316	23.14859	 0.10275	
C	29.25775	22.43806	 0.09789	
C	30.50822	24.54191	 0.12918	
C	29.31548	25.26241	 0.14400	
C	29.33046	26.69454	 0.16635	
C	31.74905	21.05761	 0.05354	
C	31.73421	22.41646	 0.08001	
H	29.01654	14.04066	 0.02465	
H	30.27880	16.22267	 0.00939	
H	31.49819	18.39350	 0.01317	
H	32.69293	20.50790	 0.03567	
H	32.66788	22.98361	 0.08345	
H	31.46022	25.07725	 0.13539	
H	30.29981	27.19778	 0.17771	
H	28.19943	28.50635	 0.18470	
H	25.77207	28.58709	 0.15736	
H	23.28437	28.67508	 0.12073	
H	20.76407	28.73280	 0.08076	
H	18.61649	27.52576	 0.05443	
H	17.35411	25.34372	 0.05083	
H	16.13480	23.17286	 0.06315	
H	14.94026	21.05845	 0.09234	
H	14.96564	18.58276	 0.14119	
H	16.17367	16.48919	 0.18934	
H	17.33439	14.36874	 0.22912	
H	19.43478	13.06020	 0.22577	
H	21.86192	12.97941	 0.18279	
H	24.34933	12.89133	 0.12826	
H	26.86926	12.83363	 0.06886	
Mn	23.81688	20.78319	 0.12002	
103
charge=2, mult=4, Total Energy=-4198.87240 Ha
N	23.31234	18.94415	-0.00458	
N	21.96675	21.33676	 0.01725	
N	25.67518	20.27314	 0.00648	
N	24.32984	22.66584	 0.00015	
C	15.90326	19.17227	 0.10255	
C	15.89219	20.52896	 0.16826	
C	18.31077	14.88916	-0.01273	
C	18.32223	16.32266	 0.00021	
C	17.12958	17.04428	 0.01171	
C	18.37577	19.14442	 0.06360	
C	17.13356	18.43766	 0.05556	
C	18.35997	20.55860	 0.12307	
C	17.11658	21.27334	 0.18400	
C	18.30139	23.40665	 0.26246	
C	17.10900	22.66390	 0.25610	
C	18.32220	24.82557	 0.33080	
C	20.73719	14.83063	 0.04833	
C	19.46451	14.17278	 0.01261	
C	20.77238	16.26562	 0.03667	
C	19.57207	17.01575	 0.01518	
C	20.87022	19.14622	 0.01487	
C	19.61614	18.44123	 0.02751	
C	20.83959	20.58751	 0.04572	
C	19.57746	21.27509	 0.12298	
C	20.74249	23.42107	 0.18317	
C	19.53668	22.69264	 0.19017	
C	20.75057	24.83492	 0.24760	
C	19.50908	25.54501	 0.32345	
C	20.75503	27.65272	 0.35722	
C	19.56957	26.98490	 0.38118	
C	23.17508	14.73234	 0.13791	
C	21.92125	14.09958	 0.09963	
C	23.20690	16.16019	 0.10586	
C	22.01718	16.93348	 0.05495	
C	22.08570	18.37059	 0.01514	
C	23.17922	23.39365	 0.08117	
C	21.94420	22.69835	 0.09449	
C	23.18748	24.79688	 0.14905	
C	21.97646	25.52526	 0.22672	
C	23.24586	27.59718	 0.23659	
C	22.01541	26.95615	 0.27558	
C	25.62844	14.65268	 0.23931	
C	24.39778	14.01179	 0.20563	
C	25.66705	16.08380	 0.19657	
C	24.45553	16.81243	 0.12948	
C	25.69835	18.91120	 0.07724	
C	24.46333	18.21593	 0.06743	
C	25.55654	23.23933	 0.01429	
C	25.62533	24.67624	 0.05834	
C	24.43596	25.44925	 0.12017	
C	25.72157	27.50987	 0.11230	
C	24.46804	26.87694	 0.15745	
C	28.07493	14.62357	 0.32920	
C	26.88934	13.95580	 0.30968	
C	28.13505	16.06372	 0.27772	
C	26.89304	16.77410	 0.21312	
C	28.10652	18.91668	 0.15722	
C	26.90067	18.18823	 0.15516	
C	28.06527	20.33447	 0.09528	
C	26.80259	21.02230	 0.02970	
C	28.02604	23.16861	 0.00833	
C	26.77190	22.46366	 0.00346	
C	28.07005	24.59412	-0.00017	
C	26.86996	25.34417	 0.03306	
C	28.17759	27.43706	 0.00552	
C	26.90523	26.77908	 0.04924	
C	29.32195	16.78318	 0.28033	
C	30.53467	18.94513	 0.20430	
C	29.34231	18.20238	 0.21752	
C	30.52659	20.33590	 0.13621	
C	29.28279	21.05092	 0.08779	
C	30.50877	23.17197	 0.01523	
C	29.26662	22.46527	 0.03221	
C	30.51242	24.56550	-0.02462	
C	29.31975	25.28722	-0.02349	
C	29.33108	26.72077	-0.03170	
C	31.75087	21.08024	 0.11178	
C	31.73935	22.43709	 0.04945	
H	29.01581	14.07021	 0.38085	
H	30.27448	16.24958	 0.32686	
H	31.49191	18.41957	 0.24491	
H	32.69323	20.52851	 0.14360	
H	32.67434	23.00194	 0.03122	
H	31.46458	25.10075	-0.04123	
H	30.29892	27.22646	-0.06004	
H	28.19664	28.52941	 0.00749	
H	25.77014	28.60158	 0.13111	
H	23.28553	28.68892	 0.26789	
H	20.77159	28.74467	 0.39805	
H	18.62904	27.53798	 0.44156	
H	17.37000	25.35890	 0.38633	
H	16.15208	23.18923	 0.30626	
H	14.95009	21.08048	 0.20969	
H	14.96823	18.60730	 0.09109	
H	16.17732	16.50903	 0.00175	
H	17.34268	14.38362	-0.03485	
H	19.44546	13.08043	 0.01105	
H	21.87278	13.00780	 0.11482	
H	24.35831	12.91992	 0.23258	
H	26.87309	12.86365	 0.34548	
H	23.53150	20.54870	-2.83418	
H	24.10418	21.05803	-2.83848	
Mn	23.82044	20.80554	-0.29478	
103
charge=2, mult=4, Total Energy=-4198.79837 Ha
N	23.33449	18.93534	 0.03980	
N	21.94895	21.33346	-0.13426	
N	25.67304	20.22983	-0.08335	
N	24.33247	22.67577	-0.59306	
C	15.91650	19.16228	 0.28858	
C	15.89899	20.52203	 0.26238	
C	18.31577	14.87837	 0.31110	
C	18.32869	16.31369	 0.26860	
C	17.14220	17.03296	 0.29201	
C	18.38486	19.13611	 0.17453	
C	17.14763	18.43232	 0.25079	
C	18.36181	20.55559	 0.13433	
C	17.11833	21.26735	 0.18843	
C	18.28841	23.41086	 0.10032	
C	17.10356	22.66310	 0.17487	
C	18.30354	24.83552	 0.11148	
C	20.74112	14.81742	 0.22293	
C	19.46618	14.16116	 0.28813	
C	20.77858	16.25597	 0.18272	
C	19.58243	17.00785	 0.20122	
C	20.88083	19.13644	 0.07350	
C	19.62534	18.43371	 0.14810	
C	20.83508	20.58942	-0.01275	
C	19.56934	21.27388	 0.04014	
C	20.71657	23.43306	-0.08151	
C	19.52259	22.69756	 0.01666	
C	20.72628	24.84476	-0.05244	
C	19.48361	25.55675	 0.05138	
C	20.73660	27.66336	 0.08523	
C	19.55024	26.99906	 0.10133	
C	23.17808	14.71184	 0.13142	
C	21.91841	14.08201	 0.19711	
C	23.21086	16.13741	 0.09649	
C	22.02618	16.92206	 0.12457	
C	22.09133	18.35901	 0.08060	
C	23.12071	23.41639	-0.32289	
C	21.92644	22.71217	-0.19672	
C	23.16198	24.80348	-0.20255	
C	21.95501	25.53553	-0.08607	
C	23.23405	27.59422	 0.03830	
C	21.99990	26.96543	 0.00844	
C	25.63414	14.61894	 0.03996	
C	24.39542	13.98514	 0.10079	
C	25.67478	16.04782	 0.00141	
C	24.46157	16.77893	 0.02819	
C	25.71242	18.86671	-0.05449	
C	24.47440	18.17882	 0.00581	
C	25.59513	23.24970	-0.18754	
C	25.62333	24.66418	-0.07355	
C	24.42290	25.44672	-0.12629	
C	25.71142	27.48729	 0.14993	
C	24.45359	26.85688	 0.00757	
C	28.08334	14.58234	-0.01149	
C	26.89285	13.91820	 0.02267	
C	28.14582	16.02156	-0.03460	
C	26.90610	16.73229	-0.04095	
C	28.11141	18.88380	-0.04976	
C	26.91568	18.14841	-0.06553	
C	28.05826	20.30606	-0.02829	
C	26.79338	20.98319	-0.07160	
C	28.01628	23.15063	 0.08071	
C	26.75586	22.45446	-0.06699	
C	28.05389	24.57012	 0.16426	
C	26.85993	25.32561	 0.10986	
C	28.16098	27.41294	 0.35749	
C	26.89151	26.75957	 0.20419	
C	29.33514	16.74772	-0.03262	
C	30.53424	18.91934	 0.03343	
C	29.34950	18.16888	-0.02425	
C	30.51599	20.31679	 0.08546	
C	29.27436	21.02733	 0.05378	
C	30.48861	23.14540	 0.24953	
C	29.25159	22.44276	 0.12933	
C	30.48931	24.54216	 0.34226	
C	29.30450	25.26306	 0.30581	
C	29.31144	26.69547	 0.40391	
C	31.73547	21.05740	 0.18905	
C	31.71851	22.41524	 0.27265	
H	29.02233	14.02353	-0.01517	
H	30.28983	16.21635	-0.01995	
H	31.49633	18.40146	 0.05736	
H	32.67830	20.50610	 0.20822	
H	32.64993	22.97939	 0.35935	
H	31.43980	25.07107	 0.44286	
H	30.27595	27.19553	 0.51765	
H	28.17670	28.50271	 0.43226	
H	25.75322	28.57594	 0.23819	
H	23.28572	28.68251	 0.12205	
H	20.75468	28.75484	 0.13799	
H	18.61153	27.55503	 0.16562	
H	17.35019	25.36483	 0.18423	
H	16.14395	23.18354	 0.22707	
H	14.95500	21.07080	 0.29709	
H	14.98458	18.59481	 0.34335	
H	16.18945	16.50140	 0.34508	
H	17.34696	14.37633	 0.36141	
H	19.44758	13.06927	 0.31838	
H	21.86717	12.99066	 0.22700	
H	24.35208	12.89339	 0.13008	
H	26.87599	12.82570	 0.04500	
H	23.71383	20.55089	-1.64339	
H	24.39986	22.56527	-1.61898	
Mn	23.79304	20.76226	-0.13531	
103
charge=2, mult=4, Total Energy=-4198.83803 Ha
N	23.26244	18.94296	-0.27499	
N	21.97035	21.27766	-0.19317	
N	25.66315	20.34192	-0.06102	
N	24.39821	22.66177	 0.08479	
C	15.88054	19.15582	 0.09485	
C	15.87594	20.51412	 0.14648	
C	18.28861	14.86670	 0.09564	
C	18.29505	16.29865	 0.03734	
C	17.10076	17.02102	 0.03675	
C	18.35290	19.12282	 0.00431	
C	17.10714	18.41536	 0.03914	
C	18.34361	20.53385	 0.05736	
C	17.10436	21.25351	 0.14054	
C	18.31776	23.37370	 0.21710	
C	17.11184	22.64117	 0.21836	
C	18.34394	24.77960	 0.30884	
C	20.71651	14.81695	 0.13623	
C	19.44606	14.15403	 0.14633	
C	20.74528	16.24769	 0.04912	
C	19.54693	16.99311	-0.00067	
C	20.83951	19.11790	-0.13525	
C	19.59161	18.41832	-0.05314	
C	20.82510	20.56474	-0.10230	
C	19.56824	21.24379	 0.03611	
C	20.77174	23.35937	 0.12442	
C	19.55136	22.65480	 0.12040	
C	20.77872	24.77177	 0.22240	
C	19.54772	25.49013	 0.31004	
C	20.78738	27.59049	 0.36942	
C	19.59840	26.92139	 0.38633	
C	23.16072	14.75466	 0.20263	
C	21.90921	14.10400	 0.21255	
C	23.18793	16.18095	 0.09352	
C	21.98878	16.92272	 0.01547	
C	22.05970	18.34380	-0.13694	
C	23.21394	23.32218	 0.07099	
C	21.97033	22.60962	-0.00392	
C	23.21993	24.73215	 0.14208	
C	22.00772	25.46360	 0.21086	
C	23.26741	27.54955	 0.26030	
C	22.03557	26.88893	 0.28054	
C	25.60872	14.71060	 0.29140	
C	24.37774	14.04943	 0.29808	
C	25.63482	16.13501	 0.18626	
C	24.42317	16.86255	 0.08142	
C	25.66295	18.99697	-0.03724	
C	24.40904	18.27082	-0.08365	
C	25.62074	23.25484	 0.06038	
C	25.66615	24.67749	 0.08557	
C	24.45988	25.41435	 0.14235	
C	25.73794	27.49614	 0.15609	
C	24.48571	26.84121	 0.18815	
C	28.04478	14.67953	 0.35606	
C	26.85701	14.00965	 0.37689	
C	28.09256	16.10943	 0.25142	
C	26.86127	16.82845	 0.16544	
C	28.08982	18.94275	 0.08265	
C	26.86454	18.24508	 0.06969	
C	28.07801	20.35227	 0.03385	
C	26.81580	21.03066	-0.00823	
C	28.06351	23.18451	 0.01949	
C	26.81406	22.48115	 0.02175	
C	28.10633	24.60803	 0.02947	
C	26.90759	25.35372	 0.06516	
C	28.20368	27.45093	 0.06120	
C	26.93180	26.78757	 0.09266	
C	29.29842	16.81486	 0.23339	
C	30.53116	18.95046	 0.13727	
C	29.32606	18.22182	 0.15122	
C	30.54154	20.34252	 0.07816	
C	29.30437	21.06288	 0.04130	
C	30.54397	23.18257	 0.00706	
C	29.29928	22.47712	 0.01621	
C	30.55047	24.58090	-0.00480	
C	29.35987	25.30379	 0.01180	
C	29.36120	26.73880	 0.02065	
C	31.77042	21.07916	 0.06114	
C	31.76864	22.43933	 0.02125	
H	28.98866	14.13311	 0.42012	
H	30.24227	16.26710	 0.29076	
H	31.47975	18.40900	 0.17620	
H	32.70993	20.52191	 0.08165	
H	32.70853	22.99604	 0.00881	
H	31.50395	25.11367	-0.01565	
H	30.32580	27.25108	 0.00015	
H	28.22030	28.54329	 0.07431	
H	25.76431	28.58852	 0.18313	
H	23.29154	28.64136	 0.30299	
H	20.80860	28.68144	 0.42471	
H	18.65674	27.47116	 0.45414	
H	17.39924	25.32450	 0.37838	
H	16.16318	23.17951	 0.28681	
H	14.93640	21.06922	 0.19825	
H	14.94285	18.59540	 0.10643	
H	16.14863	16.48639	 0.06186	
H	17.32244	14.35732	 0.11055	
H	19.42841	13.06301	 0.20054	
H	21.87704	13.01399	 0.28693	
H	24.35377	12.95982	 0.37961	
H	26.83682	12.92021	 0.45668	
H	23.59158	20.90970	-3.57599	
H	24.44029	21.62041	 0.11046	
Mn	23.23751	20.37820	-1.95522	
103
charge=2, mult=4, Total Energy=-4198.83527 Ha
Mn	23.81806	20.78032	-0.30099	
N	23.27248	18.88303	-0.72615	
N	21.95135	21.32219	-0.07665	
N	25.71716	20.25766	-0.71844	
N	24.32469	22.65579	-0.09009	
C	15.91646	19.15329	 0.34325	
C	15.90009	20.51272	 0.29088	
C	18.32151	14.87005	 0.43377	
C	18.32532	16.30250	 0.32348	
C	17.14287	17.02260	 0.37205	
C	18.37861	19.12276	 0.16251	
C	17.14511	18.42184	 0.29105	
C	18.35615	20.54282	 0.11790	
C	17.11915	21.25372	 0.19010	
C	18.29040	23.39648	 0.12501	
C	17.10755	22.65425	 0.17900	
C	18.31004	24.82329	 0.14499	
C	20.74105	14.80991	 0.23282	
C	19.47309	14.15552	 0.39792	
C	20.76930	16.24256	 0.10483	
C	19.57359	16.99576	 0.16483	
C	20.87197	19.10969	-0.09585	
C	19.61272	18.41464	 0.08202	
C	20.83659	20.58470	-0.06135	
C	19.56964	21.26104	 0.03427	
C	20.73249	23.41055	 0.03284	
C	19.52808	22.68080	 0.05971	
C	20.73903	24.82962	 0.06764	
C	19.49114	25.54063	 0.11864	
C	20.73798	27.65021	 0.13474	
C	19.55354	26.98403	 0.14651	
C	23.17540	14.72268	 0.04714	
C	21.92331	14.08760	 0.20330	
C	23.20434	16.13034	-0.14245	
C	21.99822	16.90512	-0.11304	
C	22.02557	18.31701	-0.26443	
C	23.17418	23.37951	-0.03003	
C	21.93250	22.68140	-0.02074	
C	23.17606	24.78394	 0.01359	
C	21.96093	25.51666	 0.05626	
C	23.23004	27.58869	 0.10117	
C	22.00295	26.95271	 0.09501	
C	25.62540	14.62769	 0.05558	
C	24.39478	13.99566	 0.11402	
C	25.66302	16.05071	-0.11852	
C	24.45755	16.77081	-0.25965	
C	25.69538	18.83824	-0.47195	
C	24.49605	18.16502	-0.47367	
C	25.53473	23.22465	-0.08370	
C	25.61665	24.65916	-0.00185	
C	24.42593	25.43352	 0.02301	
C	25.70848	27.48784	 0.11697	
C	24.45883	26.86330	 0.07632	
C	28.06949	14.59891	 0.18035	
C	26.88500	13.93328	 0.18278	
C	28.13128	16.03572	 0.05153	
C	26.89568	16.74323	-0.11969	
C	28.10617	18.88478	-0.14554	
C	26.90707	18.14712	-0.25955	
C	28.07198	20.31777	-0.11833	
C	26.85183	21.02869	-0.26810	
C	28.02558	23.14211	 0.05300	
C	26.77604	22.42748	-0.11296	
C	28.06340	24.56499	 0.11802	
C	26.86195	25.32240	 0.07033	
C	28.16644	27.40518	 0.21679	
C	26.89862	26.74926	 0.12856	
C	29.31134	16.75823	 0.10608	
C	30.51874	18.91754	 0.18976	
C	29.32456	18.17787	 0.03911	
C	30.51694	20.30316	 0.21567	
C	29.27828	21.02381	 0.08903	
C	30.49982	23.14361	 0.28647	
C	29.25762	22.43730	 0.13849	
C	30.50060	24.52867	 0.32089	
C	29.30451	25.25438	 0.23513	
C	29.31913	26.68460	 0.27161	
C	31.73608	21.04640	 0.37301	
C	31.72519	22.40192	 0.40012	
H	29.00899	14.05189	 0.29120	
H	30.26043	16.23344	 0.24033	
H	31.46436	18.38247	 0.30758	
H	32.67193	20.49065	 0.46706	
H	32.65440	22.96501	 0.51520	
H	31.44642	25.06592	 0.42307	
H	30.28565	27.18758	 0.35011	
H	28.18692	28.49699	 0.25023	
H	25.76249	28.57876	 0.15909	
H	23.27307	28.68022	 0.13597	
H	20.75402	28.74281	 0.15906	
H	18.61233	27.53848	 0.18019	
H	17.35618	25.35473	 0.18927	
H	16.14843	23.17561	 0.23068	
H	14.95783	21.06374	 0.33595	
H	14.98523	18.58864	 0.43059	
H	16.19272	16.49476	 0.48236	
H	17.35811	14.36953	 0.55594	
H	19.46113	13.06714	 0.49146	
H	21.88944	13.00192	 0.32401	
H	24.34919	12.91248	 0.25219	
H	26.86382	12.84656	 0.29605	
H	23.16754	18.99048	-1.74893	
H	25.67191	20.40423	-1.74136	
103
charge=2, mult=4, Total Energy=-4198.89537 Ha
N	23.22431	18.90407	 0.03222	
N	21.97268	21.23344	 0.05266	
N	25.64249	20.33428	 0.19487	
N	24.39586	22.66317	-0.13288	
C	15.85298	19.13804	 0.11168	
C	15.85023	20.49596	 0.10566	
C	18.26782	14.83794	 0.10600	
C	18.26959	16.27211	 0.10164	
C	17.07549	16.99873	 0.10862	
C	18.32314	19.09909	 0.08880	
C	17.07876	18.39132	 0.10372	
C	18.31985	20.51390	 0.07919	
C	17.07920	21.23938	 0.08956	
C	18.29364	23.35963	 0.06676	
C	17.08589	22.62728	 0.08544	
C	18.32453	24.76551	 0.06410	
C	20.69962	14.78081	 0.09158	
C	19.42495	14.12276	 0.10059	
C	20.72160	16.21425	 0.08730	
C	19.51770	16.96364	 0.08982	
C	20.81071	19.09409	 0.06629	
C	19.56012	18.38970	 0.08142	
C	20.81066	20.53904	 0.06123	
C	19.54766	21.22190	 0.06101	
C	20.75880	23.33604	 0.01896	
C	19.53258	22.63607	 0.05003	
C	20.76314	24.75143	 0.02094	
C	19.53160	25.47058	 0.04718	
C	20.76979	27.57491	 0.05727	
C	19.58271	26.90474	 0.06023	
C	23.14749	14.71945	 0.07537	
C	21.89596	14.06932	 0.08406	
C	23.17188	16.14885	 0.07430	
C	21.96041	16.88718	 0.07603	
C	22.00655	18.31209	 0.05732	
C	23.20533	23.30918	-0.06364	
C	21.96639	22.57452	-0.00096	
C	23.20939	24.72226	-0.01953	
C	21.99504	25.45002	 0.01476	
C	23.25267	27.53920	 0.04551	
C	22.02212	26.87422	 0.03833	
C	25.59497	14.67339	 0.05844	
C	24.37570	14.01259	 0.06621	
C	25.62512	16.10665	 0.06875	
C	24.41430	16.83489	 0.07707	
C	25.64621	18.97379	 0.12120	
C	24.41788	18.25360	 0.08302	
C	25.62597	23.25556	-0.03894	
C	25.66471	24.67419	-0.00048	
C	24.45237	25.40976	-0.00605	
C	25.72945	27.49671	 0.06615	
C	24.47653	26.83899	 0.03296	
C	28.03868	14.64771	 0.01853	
C	26.85703	13.97739	 0.03468	
C	28.09287	16.08811	 0.02821	
C	26.85224	16.80538	 0.05454	
C	28.08467	18.92533	 0.05898	
C	26.85514	18.22139	 0.07550	
C	28.06984	20.34435	 0.05895	
C	26.81262	21.03081	 0.09912	
C	28.06631	23.17911	 0.05192	
C	26.81344	22.47233	 0.03892	
C	28.10694	24.60512	 0.05934	
C	26.90594	25.35352	 0.04890	
C	28.20080	27.44565	 0.10946	
C	26.92552	26.78733	 0.07562	
C	29.28864	16.78973	 0.01536	
C	30.52484	18.93419	 0.01233	
C	29.31880	18.20496	 0.02861	
C	30.53430	20.32503	 0.02282	
C	29.29709	21.05106	 0.03996	
C	30.54281	23.17411	 0.06506	
C	29.29924	22.46941	 0.05596	
C	30.54882	24.57058	 0.08611	
C	29.35972	25.29754	 0.08610	
C	29.35829	26.73192	 0.11180	
C	31.76379	21.06605	 0.02374	
C	31.76528	22.42527	 0.04830	
H	28.98348	14.09843	-0.00258	
H	30.23449	16.24259	-0.00745	
H	31.47345	18.39198	-0.00694	
H	32.70325	20.50801	 0.00817	
H	32.70747	22.97923	 0.05186	
H	31.50333	25.10276	 0.09888	
H	30.32296	27.24515	 0.13360	
H	28.22004	28.53812	 0.12925	
H	25.75256	28.58898	 0.08780	
H	23.26913	28.63183	 0.06773	
H	20.78712	28.66760	 0.06940	
H	18.63900	27.45563	 0.07534	
H	17.38160	25.31771	 0.07834	
H	16.13732	23.16961	 0.09504	
H	14.90998	21.05269	 0.11139	
H	14.91304	18.58047	 0.12176	
H	16.12275	16.46340	 0.11706	
H	17.30236	14.32594	 0.11220	
H	19.40435	13.03012	 0.10170	
H	21.86703	12.97669	 0.08345	
H	24.35439	12.91987	 0.06012	
H	26.84240	12.88440	 0.02587	
H	23.17729	19.93998	-0.01559	
H	24.41627	21.64116	-0.26705	
Mn	24.46007	20.98253	 2.27287	
101
charge=2, mult=4, Total Energy=-4197.70209 Ha
N	23.30580	18.91088	 0.12142	
N	21.95142	21.32339	 0.12627	
N	25.67918	20.24513	 0.09545	
N	24.32498	22.65711	 0.12312	
C	15.89491	19.15276	 0.13654	
C	15.88171	20.51071	 0.10145	
C	18.30292	14.86876	 0.23231	
C	18.31501	16.30218	 0.20329	
C	17.12230	17.02404	 0.19283	
C	18.36784	19.12501	 0.14286	
C	17.12590	18.41781	 0.15821	
C	18.34933	20.54080	 0.11242	
C	17.10525	21.25677	 0.09049	
C	18.28813	23.39430	 0.06134	
C	17.09634	22.64939	 0.06217	
C	18.30774	24.81572	 0.04353	
C	20.72975	14.80697	 0.19511	
C	19.45611	14.15084	 0.22807	
C	20.76480	16.24188	 0.17605	
C	19.56510	16.99459	 0.18008	
C	20.86322	19.12549	 0.14126	
C	19.60882	18.42067	 0.15524	
C	20.82824	20.56892	 0.12545	
C	19.56571	21.25872	 0.10705	
C	20.72943	23.41083	 0.08963	
C	19.52435	22.67912	 0.08466	
C	20.73739	24.82635	 0.07669	
C	19.49421	25.53700	 0.05351	
C	20.74155	27.64553	 0.06311	
C	19.55507	26.97833	 0.04516	
C	23.17010	14.70505	 0.13969	
C	21.91451	14.07460	 0.17705	
C	23.20183	16.13300	 0.12904	
C	22.01026	16.90729	 0.14832	
C	22.07748	18.34440	 0.13810	
C	23.16922	23.38321	 0.11413	
C	21.93241	22.68802	 0.11042	
C	23.17746	24.78656	 0.10829	
C	21.96436	25.51605	 0.09059	
C	23.23688	27.58579	 0.11086	
C	22.00395	26.94762	 0.08808	
C	25.62666	14.62057	 0.07405	
C	24.39405	13.98240	 0.11080	
C	25.66613	16.05213	 0.07045	
C	24.45324	16.78156	 0.09761	
C	25.69806	18.88031	 0.08078	
C	24.46144	18.18494	 0.09897	
C	25.55342	23.22369	 0.12368	
C	25.62081	24.66081	 0.13212	
C	24.42913	25.43516	 0.12386	
C	25.71692	27.49359	 0.15510	
C	24.46103	26.86313	 0.13032	
C	28.07509	14.58993	 0.01135	
C	26.88886	13.92272	 0.04081	
C	28.13587	16.03126	 0.01465	
C	26.89285	16.74192	 0.04385	
C	28.10592	18.88916	 0.04045	
C	26.90084	18.15750	 0.05255	
C	28.06482	20.30956	 0.06447	
C	26.80251	20.99944	 0.09141	
C	28.02224	23.14751	 0.11837	
C	26.76773	22.44272	 0.11272	
C	28.06620	24.57354	 0.14361	
C	26.86650	25.32625	 0.14782	
C	28.17561	27.41730	 0.18869	
C	26.90176	26.76118	 0.16505	
C	29.32225	16.75252	-0.00388	
C	30.53382	18.91877	 0.00833	
C	29.34196	18.17395	 0.01204	
C	30.52519	20.31135	 0.03778	
C	29.28126	21.02738	 0.06561	
C	30.50513	23.15024	 0.10788	
C	29.26306	22.44313	 0.09787	
C	30.50903	24.54399	 0.14267	
C	29.31645	25.26592	 0.15902	
C	29.32878	26.69936	 0.18686	
C	31.74885	21.05726	 0.04499	
C	31.73595	22.41517	 0.08102	
H	29.01593	14.03459	-0.01252	
H	30.27552	16.21867	-0.02548	
H	31.49164	18.39318	-0.01280	
H	32.69195	20.50633	 0.02378	
H	32.67058	22.98088	 0.08880	
H	31.46125	25.07926	 0.15304	
H	30.29749	27.20391	 0.20331	
H	28.19626	28.50946	 0.20626	
H	25.76644	28.58541	 0.16484	
H	23.27727	28.67799	 0.11269	
H	20.75666	28.73830	 0.05880	
H	18.61413	27.53369	 0.02632	
H	17.35437	25.34954	 0.02574	
H	16.13840	23.17488	 0.04462	
H	14.93848	21.06153	 0.08375	
H	14.96037	18.58696	 0.14715	
H	16.17019	16.48869	 0.20767	
H	17.33435	14.36417	 0.25478	
H	19.43561	13.05869	 0.24681	
H	21.86511	12.98279	 0.18917	
H	24.35381	12.89021	 0.11678	
H	26.87384	12.82994	 0.04052	
Mn	23.81607	20.78386	 0.12990	
101
charge=2, mult=4, Total Energy=-4197.70209 Ha
N	23.30715	18.91003	 0.12429	
N	21.95274	21.32262	 0.12415	
N	25.68064	20.24409	 0.10009	
N	24.32632	22.65627	 0.12227	
C	15.89621	19.15219	 0.13890	
C	15.88303	20.51011	 0.10288	
C	18.30411	14.86814	 0.23613	
C	18.31623	16.30155	 0.20637	
C	17.12354	17.02343	 0.19589	
C	18.36914	19.12433	 0.14399	
C	17.12718	18.41719	 0.16039	
C	18.35066	20.54010	 0.11245	
C	17.10659	21.25611	 0.09066	
C	18.28955	23.39357	 0.05940	
C	17.09774	22.64870	 0.06137	
C	18.30918	24.81499	 0.04105	
C	20.73092	14.80625	 0.19876	
C	19.45727	14.15018	 0.23205	
C	20.76602	16.24115	 0.17897	
C	19.56634	16.99391	 0.18251	
C	20.86451	19.12472	 0.14199	
C	19.61011	18.41996	 0.15660	
C	20.82957	20.56812	 0.12451	
C	19.56706	21.25796	 0.10589	
C	20.73084	23.41006	 0.08667	
C	19.52576	22.67837	 0.08245	
C	20.73883	24.82558	 0.07368	
C	19.49567	25.53625	 0.05062	
C	20.74306	27.64475	 0.06073	
C	19.55657	26.97758	 0.04235	
C	23.17129	14.70422	 0.14410	
C	21.91567	14.07384	 0.18123	
C	23.20307	16.13217	 0.13302	
C	22.01151	16.90652	 0.15131	
C	22.07877	18.34363	 0.14024	
C	23.17060	23.38236	 0.11195	
C	21.93380	22.68723	 0.10763	
C	23.17888	24.78572	 0.10641	
C	21.96581	25.51526	 0.08807	
C	23.23838	27.58495	 0.11020	
C	22.00545	26.94683	 0.08614	
C	25.62788	14.61961	 0.07978	
C	24.39522	13.98150	 0.11597	
C	25.66743	16.05116	 0.07605	
C	24.45454	16.78066	 0.10228	
C	25.69943	18.87931	 0.08595	
C	24.46278	18.18405	 0.10330	
C	25.55482	23.22276	 0.12497	
C	25.62223	24.65988	 0.13353	
C	24.43057	25.43426	 0.12370	
C	25.71836	27.49264	 0.15731	
C	24.46249	26.86223	 0.13072	
C	28.07636	14.58886	 0.01839	
C	26.89009	13.92170	 0.04727	
C	28.13722	16.03019	 0.02163	
C	26.89420	16.74088	 0.05012	
C	28.10730	18.88811	 0.04699	
C	26.90222	18.15645	 0.05862	
C	28.06623	20.30853	 0.07045	
C	26.80391	20.99845	 0.09607	
C	28.02362	23.14650	 0.12322	
C	26.76912	22.44175	 0.11622	
C	28.06760	24.57253	 0.14841	
C	26.86791	25.32528	 0.15113	
C	28.17700	27.41628	 0.19407	
C	26.90317	26.76021	 0.16865	
C	29.32363	16.75143	 0.00366	
C	30.53522	18.91766	 0.01622	
C	29.34336	18.17287	 0.01940	
C	30.52661	20.31025	 0.04543	
C	29.28269	21.02633	 0.07220	
C	30.50654	23.14917	 0.11532	
C	29.26446	22.44209	 0.10417	
C	30.51044	24.54292	 0.15022	
C	29.31784	25.26487	 0.16539	
C	29.33016	26.69831	 0.19350	
C	31.75027	21.05615	 0.05345	
C	31.73736	22.41407	 0.08947	
H	29.01719	14.03347	-0.00498	
H	30.27689	16.21753	-0.01740	
H	31.49305	18.39206	-0.00424	
H	32.69339	20.50522	 0.03295	
H	32.67199	22.97975	 0.09796	
H	31.46265	25.07818	 0.16160	
H	30.29886	27.20284	 0.21122	
H	28.19766	28.50845	 0.21188	
H	25.76790	28.58447	 0.16743	
H	23.27879	28.67715	 0.11251	
H	20.75820	28.73752	 0.05664	
H	18.61565	27.53297	 0.02339	
H	17.35582	25.34884	 0.02347	
H	16.13980	23.17422	 0.04406	
H	14.93981	21.06095	 0.08538	
H	14.96165	18.58642	 0.15043	
H	16.17141	16.48813	 0.21143	
H	17.33553	14.36360	 0.25902	
H	19.43674	13.05804	 0.25131	
H	21.86623	12.98204	 0.19378	
H	24.35494	12.88931	 0.12212	
H	26.87501	12.82892	 0.04703	
Mn	23.81727	20.78307	 0.13021	
103
charge=2, mult=6, Total Energy=-4198.88640 Ha
N	23.30110	18.91508	-0.19560	
N	21.93638	21.34508	-0.18659	
N	25.70391	20.26570	-0.19692	
N	24.33936	22.69596	-0.19498	
C	15.89746	19.16789	 0.05843	
C	15.88041	20.52422	 0.14387	
C	18.30389	14.88620	 0.01548	
C	18.31981	16.31912	-0.02555	
C	17.12819	17.04318	-0.03140	
C	18.36933	19.14704	-0.01587	
C	17.12940	18.43733	-0.00484	
C	18.34421	20.55802	 0.05739	
C	17.10187	21.27194	 0.15947	
C	18.29708	23.39814	 0.29292	
C	17.10087	22.65972	 0.27773	
C	18.33084	24.80623	 0.43489	
C	20.72763	14.81968	 0.10967	
C	19.45386	14.16528	 0.08597	
C	20.76298	16.25322	 0.02586	
C	19.57061	17.00952	-0.03336	
C	20.86545	19.14431	-0.12362	
C	19.61811	18.44295	-0.06559	
C	20.82095	20.59812	-0.10270	
C	19.56115	21.27427	 0.04176	
C	20.74438	23.40645	 0.15384	
C	19.53383	22.68541	 0.15828	
C	20.76000	24.81377	 0.30163	
C	19.52582	25.52075	 0.44631	
C	20.77332	27.62017	 0.58628	
C	19.58671	26.95263	 0.59144	
C	23.16523	14.73457	 0.24465	
C	21.91281	14.09624	 0.22013	
C	23.19870	16.16285	 0.12504	
C	22.00724	16.92082	 0.01644	
C	22.08367	18.34979	-0.11402	
C	23.20683	23.38549	-0.03890	
C	21.93635	22.67107	-0.03349	
C	23.19904	24.78657	 0.14384	
C	21.98947	25.50522	 0.29661	
C	23.25877	27.57757	 0.41169	
C	22.02754	26.92773	 0.43524	
C	25.61722	14.68048	 0.40013	
C	24.38592	14.03064	 0.38130	
C	25.65426	16.10367	 0.26854	
C	24.44364	16.82292	 0.12697	
C	25.70502	18.93918	-0.04855	
C	24.43452	18.22483	-0.04895	
C	25.55734	23.26072	-0.11754	
C	25.63476	24.68906	 0.01828	
C	24.44403	25.44655	 0.13757	
C	25.73071	27.51268	 0.23343	
C	24.47846	26.87425	 0.26365	
C	28.05910	14.65500	 0.53964	
C	26.87250	13.98742	 0.53926	
C	28.11898	16.08759	 0.40105	
C	26.88373	16.79516	 0.26859	
C	28.10890	18.92413	 0.12510	
C	26.89831	18.20311	 0.12704	
C	28.08079	20.33563	 0.01340	
C	26.82001	21.01230	-0.11957	
C	28.02316	23.16728	-0.08569	
C	26.77541	22.46612	-0.13675	
C	28.07096	24.60056	-0.04914	
C	26.87910	25.35660	 0.02201	
C	28.18864	27.44430	 0.08009	
C	26.91507	26.78979	 0.11121	
C	29.31386	16.80219	 0.38387	
C	30.54274	18.94932	 0.22485	
C	29.34663	18.21086	 0.24731	
C	30.54092	20.33748	 0.11081	
C	29.29785	21.05180	 0.02125	
C	30.51229	23.17263	-0.04538	
C	29.27225	22.46300	-0.04790	
C	30.51332	24.56689	-0.06764	
C	29.32180	25.29094	-0.04919	
C	29.33799	26.72370	-0.00286	
C	31.76227	21.08517	 0.08676	
C	31.74464	22.44174	 0.00512	
H	28.99861	14.10694	 0.64444	
H	30.26030	16.26404	 0.48031	
H	31.49682	18.42234	 0.30380	
H	32.70725	20.53957	 0.14021	
H	32.67747	23.01042	-0.00761	
H	31.46563	25.10250	-0.06883	
H	30.30799	27.22585	-0.01921	
H	28.21474	28.53529	 0.13112	
H	25.77712	28.60158	 0.31375	
H	23.29182	28.66542	 0.51259	
H	20.79376	28.70712	 0.69666	
H	18.64797	27.50014	 0.70565	
H	17.38514	25.34385	 0.54105	
H	16.14744	23.18631	 0.36655	
H	14.93587	21.06952	 0.20715	
H	14.96466	18.59906	 0.05225	
H	16.17587	16.50760	-0.02619	
H	17.33379	14.38409	 0.00510	
H	19.42816	13.07408	 0.13278	
H	21.86692	13.00699	 0.29603	
H	24.35356	12.94228	 0.47689	
H	26.85287	12.89990	 0.64410	
H	23.56460	20.51840	-3.57855	
H	24.07512	21.08950	-3.57973	
Mn	23.81889	20.80620	-1.04235	
103
charge=2, mult=6, Total Energy=-4198.85005 Ha
N	23.26501	18.93408	-0.24469	
N	21.96490	21.28092	-0.14369	
N	25.66596	20.33432	-0.04683	
N	24.39649	22.67539	 0.10100	
C	15.88977	19.15731	 0.09610	
C	15.88085	20.51654	 0.15301	
C	18.29178	14.86321	 0.07315	
C	18.30196	16.29723	 0.02758	
C	17.11435	17.02315	 0.02825	
C	18.35647	19.12730	 0.01803	
C	17.11762	18.42192	 0.04109	
C	18.34377	20.53976	 0.07489	
C	17.10507	21.25796	 0.15345	
C	18.31043	23.37983	 0.23004	
C	17.11202	22.64998	 0.23012	
C	18.34429	24.79280	 0.31263	
C	20.71875	14.80492	 0.12621	
C	19.44521	14.14665	 0.12369	
C	20.74763	16.23960	 0.05032	
C	19.55403	16.98832	 0.00259	
C	20.84376	19.11606	-0.11261	
C	19.60003	18.41973	-0.03736	
C	20.82538	20.57152	-0.07170	
C	19.56519	21.24967	 0.06000	
C	20.76862	23.36585	 0.14200	
C	19.54740	22.65986	 0.14071	
C	20.77796	24.77884	 0.22553	
C	19.53966	25.49671	 0.30823	
C	20.77990	27.60143	 0.34985	
C	19.59601	26.93464	 0.37377	
C	23.15994	14.74210	 0.20104	
C	21.90989	14.09222	 0.20092	
C	23.18767	16.17298	 0.10331	
C	21.98929	16.91413	 0.02525	
C	22.05961	18.33595	-0.11683	
C	23.21594	23.32792	 0.08256	
C	21.96618	22.61006	 0.02441	
C	23.21668	24.74120	 0.13947	
C	22.00361	25.46937	 0.20536	
C	23.25758	27.55775	 0.23728	
C	22.03620	26.90141	 0.26387	
C	25.60785	14.70697	 0.28964	
C	24.38100	14.04465	 0.29288	
C	25.63370	16.13270	 0.19348	
C	24.42152	16.85484	 0.09848	
C	25.66748	19.00179	-0.02684	
C	24.40149	18.26749	-0.06538	
C	25.61365	23.25981	 0.07091	
C	25.66308	24.68416	 0.08306	
C	24.45790	25.42228	 0.13306	
C	25.73214	27.50048	 0.13366	
C	24.48476	26.85239	 0.16868	
C	28.04518	14.67643	 0.34808	
C	26.86047	14.00701	 0.36845	
C	28.09349	16.10957	 0.24900	
C	26.86095	16.82827	 0.16973	
C	28.09332	18.94010	 0.08710	
C	26.86889	18.24281	 0.07651	
C	28.08118	20.34909	 0.04172	
C	26.82149	21.02895	 0.00512	
C	28.05748	23.17751	 0.02710	
C	26.81333	22.47470	 0.03444	
C	28.10123	24.60611	 0.03005	
C	26.90322	25.35631	 0.05960	
C	28.20028	27.44668	 0.04504	
C	26.92867	26.78833	 0.07758	
C	29.29672	16.81296	 0.22939	
C	30.53665	18.94615	 0.13678	
C	29.33142	18.21873	 0.15103	
C	30.54794	20.33530	 0.08109	
C	29.30756	21.05809	 0.04776	
C	30.54211	23.17587	 0.01025	
C	29.29875	22.46856	 0.02258	
C	30.54323	24.56898	-0.00477	
C	29.34943	25.29642	 0.00887	
C	29.35626	26.72970	 0.01042	
C	31.77561	21.07575	 0.06234	
C	31.76986	22.43398	 0.02300	
H	28.99006	14.13111	 0.40701	
H	30.23956	16.26280	 0.28284	
H	31.48440	18.40336	 0.17242	
H	32.71610	20.52023	 0.08074	
H	32.70773	22.99417	 0.00889	
H	31.49541	25.10462	-0.01785	
H	30.32261	27.23866	-0.01123	
H	28.22133	28.53900	 0.05243	
H	25.76259	28.59279	 0.15360	
H	23.28225	28.64977	 0.27317	
H	20.80127	28.69292	 0.39708	
H	18.65395	27.48432	 0.43935	
H	17.39946	25.33812	 0.37713	
H	16.16173	23.18566	 0.29437	
H	14.93901	21.06790	 0.20294	
H	14.95353	18.59423	 0.10133	
H	16.16030	16.49085	 0.04456	
H	17.32351	14.35745	 0.07788	
H	19.42382	13.05528	 0.16800	
H	21.87785	13.00179	 0.26529	
H	24.36136	12.95439	 0.36702	
H	26.84075	12.91710	 0.44232	
H	23.59511	20.92052	-3.55940	
H	24.43279	21.63324	 0.12432	
Mn	23.23531	20.37915	-1.94872	
103
charge=2, mult=6, Total Energy=-4198.92321 Ha
Mn	23.43141	20.78961	 2.46117	
N	23.22956	18.92478	 0.03856	
N	21.98699	21.20861	 0.24020	
N	25.69854	20.32298	 0.10144	
N	24.42061	22.57937	 0.10356	
C	15.87497	19.13199	 0.25940	
C	15.87942	20.49131	 0.20116	
C	18.28834	14.82079	 0.23908	
C	18.28079	16.25780	 0.24901	
C	17.08964	16.98038	 0.28621	
C	18.33862	19.08120	 0.22696	
C	17.09621	18.37974	 0.26355	
C	18.34204	20.50184	 0.17508	
C	17.11024	21.22538	 0.15072	
C	18.32803	23.34230	 0.02474	
C	17.12767	22.61981	 0.07322	
C	18.35845	24.76097	-0.06941	
C	20.71834	14.78116	 0.10866	
C	19.44769	14.11464	 0.17157	
C	20.73830	16.21325	 0.13608	
C	19.52955	16.95422	 0.20584	
C	20.82243	19.07844	 0.18740	
C	19.56826	18.37280	 0.21297	
C	20.82759	20.52439	 0.19930	
C	19.56676	21.20919	 0.14452	
C	20.79696	23.31620	 0.02982	
C	19.56234	22.62117	 0.07071	
C	20.79767	24.73404	-0.06497	
C	19.55082	25.45391	-0.11495	
C	20.78835	27.55944	-0.21875	
C	19.60675	26.89342	-0.20207	
C	23.16133	14.72940	-0.04903	
C	21.91510	14.07624	 0.01724	
C	23.18505	16.15420	-0.02199	
C	21.97418	16.88988	 0.07399	
C	22.01406	18.31528	 0.10383	
C	23.25081	23.26906	 0.04669	
C	22.00308	22.56911	 0.10279	
C	23.23347	24.68916	-0.02973	
C	22.01931	25.42270	-0.08719	
C	23.26209	27.52150	-0.14135	
C	22.04993	26.86171	-0.15323	
C	25.60392	14.67208	-0.16099	
C	24.38831	14.01592	-0.13056	
C	25.63572	16.10987	-0.12193	
C	24.42508	16.84106	-0.07292	
C	25.64960	18.94972	-0.00864	
C	24.43367	18.25731	-0.03763	
C	25.59875	23.21169	 0.09555	
C	25.67157	24.64584	 0.05061	
C	24.46840	25.38274	-0.01923	
C	25.73400	27.46231	-0.02371	
C	24.49287	26.81284	-0.06528	
C	28.04847	14.64165	-0.20735	
C	26.86662	13.97492	-0.21729	
C	28.10664	16.08235	-0.13961	
C	26.86151	16.80264	-0.11044	
C	28.09721	18.91783	 0.01165	
C	26.86482	18.21762	-0.04303	
C	28.09774	20.33525	 0.08375	
C	26.85737	21.04144	 0.10525	
C	28.08820	23.16311	 0.14872	
C	26.83497	22.45852	 0.12368	
C	28.12486	24.58341	 0.14488	
C	26.91163	25.32293	 0.08480	
C	28.20255	27.41812	 0.10616	
C	26.93464	26.75108	 0.05512	
C	29.29871	16.77882	-0.09143	
C	30.53362	18.92079	 0.05173	
C	29.32672	18.19713	-0.00997	
C	30.55401	20.31016	 0.12044	
C	29.32020	21.03929	 0.12745	
C	30.56442	23.16184	 0.21149	
C	29.31943	22.45769	 0.16862	
C	30.56832	24.55489	 0.22730	
C	29.36998	25.27818	 0.18548	
C	29.36433	26.71244	 0.17144	
C	31.78507	21.04816	 0.17894	
C	31.78695	22.40637	 0.22520	
H	28.99250	14.09202	-0.24390	
H	30.24563	16.23362	-0.11116	
H	31.47970	18.37326	 0.04100	
H	32.72396	20.48904	 0.18088	
H	32.72985	22.95762	 0.26476	
H	31.51918	25.09233	 0.25844	
H	30.32517	27.23177	 0.20739	
H	28.21554	28.51083	 0.08921	
H	25.76424	28.55485	-0.05192	
H	23.28548	28.61341	-0.18501	
H	20.80765	28.65066	-0.27952	
H	18.66218	27.44139	-0.24928	
H	17.41218	25.30654	-0.10551	
H	16.17922	23.16271	 0.04515	
H	14.94112	21.05132	 0.18820	
H	14.93136	18.58170	 0.29282	
H	16.13629	16.44731	 0.31512	
H	17.32726	14.30220	 0.27923	
H	19.43440	13.02197	 0.15711	
H	21.88907	12.98347	-0.00397	
H	24.36110	12.92370	-0.15762	
H	26.84866	12.88297	-0.26200	
H	23.16014	19.95673	-0.06388	
H	24.85887	20.94690	 0.04688	
103
charge=2, mult=6, Total Energy=-4198.92593 Ha
N	23.23837	18.91231	 0.03859	
N	21.99858	21.23545	 0.23313	
N	25.65139	20.33439	 0.11654	
N	24.40597	22.63654	 0.02628	
C	15.87740	19.14481	 0.22459	
C	15.88128	20.50283	 0.16689	
C	18.28864	14.83738	 0.24493	
C	18.28462	16.27359	 0.24057	
C	17.09217	16.99734	 0.26466	
C	18.34399	19.09557	 0.19429	
C	17.10014	18.39386	 0.23248	
C	18.34825	20.51593	 0.13797	
C	17.11233	21.23833	 0.11819	
C	18.31984	23.36056	 0.01321	
C	17.12142	22.63079	 0.05346	
C	18.34307	24.78089	-0.05714	
C	20.71792	14.79199	 0.13806	
C	19.44715	14.12764	 0.19486	
C	20.73965	16.22229	 0.15116	
C	19.53297	16.96884	 0.19984	
C	20.82849	19.09707	 0.16845	
C	19.57304	18.38890	 0.19175	
C	20.83467	20.53891	 0.17242	
C	19.57138	21.22449	 0.10939	
C	20.77859	23.34662	 0.00897	
C	19.55331	22.64141	 0.04721	
C	20.77903	24.76205	-0.06213	
C	19.53282	25.48106	-0.09213	
C	20.77417	27.58894	-0.14363	
C	19.59166	26.92269	-0.14362	
C	23.16243	14.73241	 0.00294	
C	21.91623	14.08339	 0.06366	
C	23.18727	16.15804	 0.02141	
C	21.97796	16.89551	 0.09590	
C	22.02120	18.32203	 0.10415	
C	23.20616	23.30683	-0.00028	
C	21.98715	22.60476	 0.06756	
C	23.21578	24.71997	-0.03684	
C	22.00369	25.45281	-0.06979	
C	23.25416	27.54427	-0.07153	
C	22.03712	26.89083	-0.09821	
C	25.60774	14.67098	-0.10379	
C	24.39132	14.01753	-0.07007	
C	25.64250	16.10908	-0.06771	
C	24.43040	16.84230	-0.02097	
C	25.65807	18.97362	 0.03406	
C	24.44019	18.25293	 0.00450	
C	25.62481	23.23792	 0.06721	
C	25.66754	24.66510	 0.05779	
C	24.45845	25.40473	-0.00474	
C	25.73004	27.48039	 0.04315	
C	24.48285	26.82944	-0.01458	
C	28.05139	14.64162	-0.17758	
C	26.87011	13.97357	-0.16843	
C	28.10979	16.08295	-0.12001	
C	26.86359	16.80267	-0.07296	
C	28.09194	18.92194	 0.00877	
C	26.86475	18.22043	-0.01403	
C	28.07539	20.33536	 0.06736	
C	26.80501	21.01696	 0.10230	
C	28.06977	23.17323	 0.13585	
C	26.81449	22.46871	 0.10866	
C	28.11165	24.59357	 0.14952	
C	26.90527	25.33925	 0.10805	
C	28.19861	27.43553	 0.16336	
C	26.92671	26.77174	 0.10510	
C	29.30030	16.78124	-0.10090	
C	30.52458	18.92863	 0.00126	
C	29.32734	18.20140	-0.03166	
C	30.53343	20.32317	 0.06677	
C	29.29820	21.04411	 0.09232	
C	30.54298	23.16713	 0.17520	
C	29.30078	22.46586	 0.14031	
C	30.55193	24.56598	 0.20979	
C	29.36137	25.28884	 0.19201	
C	29.35674	26.72584	 0.20572	
C	31.76340	21.05901	 0.10698	
C	31.76586	22.41779	 0.16325	
H	28.99517	14.09222	-0.22459	
H	30.24819	16.23833	-0.13543	
H	31.47598	18.39096	-0.02520	
H	32.70216	20.49990	 0.09022	
H	32.70825	22.97041	 0.19212	
H	31.50606	25.09759	 0.23844	
H	30.31953	27.24130	 0.24505	
H	28.21373	28.52827	 0.16805	
H	25.75771	28.57333	 0.03947	
H	23.28242	28.63681	-0.08700	
H	20.79224	28.68141	-0.17499	
H	18.64823	27.47373	-0.17496	
H	17.39382	25.32185	-0.07919	
H	16.17000	23.16868	 0.03277	
H	14.94336	21.06340	 0.15532	
H	14.93473	18.59305	 0.25836	
H	16.13875	16.46452	 0.29385	
H	17.32596	14.32168	 0.28183	
H	19.43184	13.03495	 0.19059	
H	21.88726	12.99055	 0.05026	
H	24.36222	12.92526	-0.09413	
H	26.85255	12.88140	-0.20806	
H	23.21504	19.93608	-0.07823	
H	24.46672	21.59977	-0.03804	
Mn	23.19058	21.00816	 2.34624	
101
charge=2, mult=6, Total Energy=-4197.70233 Ha
N	23.30436	18.91150	 0.09038	
N	21.95112	21.32157	 0.11541	
N	25.67985	20.24628	 0.08418	
N	24.32654	22.65677	 0.09068	
C	15.89443	19.15297	 0.13133	
C	15.88159	20.51097	 0.16336	
C	18.30178	14.86836	 0.03305	
C	18.31393	16.30186	 0.05922	
C	17.12136	17.02384	 0.07507	
C	18.36715	19.12468	 0.11523	
C	17.12519	18.41767	 0.10671	
C	18.34905	20.54072	 0.14380	
C	17.10526	21.25689	 0.16889	
C	18.28864	23.39389	 0.18925	
C	17.09686	22.64964	 0.19417	
C	18.30890	24.81542	 0.20163	
C	20.72886	14.80679	 0.05010	
C	19.45503	14.15057	 0.02964	
C	20.76400	16.24162	 0.06708	
C	19.56400	16.99426	 0.07268	
C	20.86238	19.12505	 0.10115	
C	19.60781	18.42021	 0.09622	
C	20.82807	20.56804	 0.11995	
C	19.56544	21.25828	 0.14385	
C	20.73041	23.40980	 0.15120	
C	19.52492	22.67843	 0.16382	
C	20.73841	24.82544	 0.15687	
C	19.49532	25.53628	 0.18303	
C	20.74217	27.64474	 0.15568	
C	19.55594	26.97761	 0.18386	
C	23.16936	14.70530	 0.07794	
C	21.91396	14.07460	 0.05678	
C	23.20122	16.13354	 0.08527	
C	22.00944	16.90719	 0.08053	
C	22.07671	18.34471	 0.09009	
C	23.17028	23.38214	 0.10897	
C	21.93305	22.68654	 0.12655	
C	23.17799	24.78557	 0.10761	
C	21.96497	25.51504	 0.13128	
C	23.23673	27.58503	 0.09202	
C	22.00435	26.94669	 0.12613	
C	25.62663	14.62140	 0.11253	
C	24.39393	13.98307	 0.09302	
C	25.66612	16.05307	 0.11147	
C	24.45291	16.78259	 0.09785	
C	25.69807	18.88146	 0.09689	
C	24.46069	18.18599	 0.09467	
C	25.55404	23.22350	 0.07433	
C	25.62113	24.66101	 0.06288	
C	24.42944	25.43460	 0.07871	
C	25.71626	27.49351	 0.03329	
C	24.46113	26.86282	 0.06715	
C	28.07545	14.59044	 0.14928	
C	26.88899	13.92331	 0.13319	
C	28.13615	16.03177	 0.14336	
C	26.89291	16.74261	 0.12369	
C	28.10638	18.88962	 0.11881	
C	26.90089	18.15821	 0.11366	
C	28.06562	20.30978	 0.10052	
C	26.80280	20.99994	 0.08519	
C	28.02280	23.14793	 0.05849	
C	26.76834	22.44306	 0.07157	
C	28.06638	24.57391	 0.03525	
C	26.86638	25.32655	 0.03752	
C	28.17496	27.41760	-0.01081	
C	26.90131	26.76136	 0.01865	
C	29.32266	16.75267	 0.15312	
C	30.53454	18.91853	 0.13961	
C	29.34282	18.17420	 0.13900	
C	30.52590	20.31132	 0.11578	
C	29.28196	21.02742	 0.09641	
C	30.50545	23.15060	 0.05638	
C	29.26360	22.44350	 0.06976	
C	30.50901	24.54445	 0.02492	
C	29.31632	25.26636	 0.01442	
C	29.32824	26.69984	-0.01301	
C	31.74946	21.05737	 0.10706	
C	31.73636	22.41541	 0.07623	
H	29.01649	14.03518	 0.16513	
H	30.27587	16.21848	 0.16845	
H	31.49233	18.39271	 0.15507	
H	32.69268	20.50647	 0.12304	
H	32.67098	22.98113	 0.06735	
H	31.46112	25.07986	 0.01178	
H	30.29677	27.20463	-0.03304	
H	28.19541	28.50976	-0.02878	
H	25.76538	28.58532	 0.02108	
H	23.27665	28.67723	 0.08523	
H	20.75735	28.73751	 0.15445	
H	18.61500	27.53287	 0.20516	
H	17.35578	25.34964	 0.22099	
H	16.13918	23.17554	 0.21313	
H	14.93849	21.06197	 0.18257	
H	14.95973	18.58735	 0.12480	
H	16.16915	16.48851	 0.06599	
H	17.33313	14.36361	 0.01868	
H	19.43444	13.05839	 0.01286	
H	21.86471	12.98277	 0.04694	
H	24.35386	12.89086	 0.09040	
H	26.87373	12.83055	 0.13600	
Mn	23.81498	20.78421	 0.08814	
102
charge=0, mult=1, Total Energy=-3048.35703 Ha
N	23.26907	18.93846	 0.07773	
N	21.95774	21.27613	 0.20880	
N	25.67462	20.28983	 0.05778	
N	24.36359	22.62740	 0.18883	
C	15.88257	19.14822	 0.13527	
C	15.86721	20.50778	 0.13489	
C	18.29147	14.85899	 0.14842	
C	18.30402	16.29303	 0.14380	
C	17.11213	17.01769	 0.14175	
C	18.35462	19.12149	 0.14725	
C	17.11366	18.41258	 0.14154	
C	18.33245	20.53554	 0.15061	
C	17.08968	21.25515	 0.14335	
C	18.29124	23.38164	 0.15597	
C	17.09196	22.64843	 0.14516	
C	18.32466	24.79526	 0.15246	
C	20.71888	14.79288	 0.14536	
C	19.44437	14.13824	 0.15070	
C	20.75097	16.22854	 0.13904	
C	19.55521	16.98368	 0.14133	
C	20.85084	19.11758	 0.14546	
C	19.60305	18.41661	 0.14490	
C	20.82344	20.57038	 0.17447	
C	19.55292	21.24618	 0.16432	
C	20.75299	23.36409	 0.17829	
C	19.53261	22.66025	 0.16857	
C	20.76178	24.77987	 0.16735	
C	19.52340	25.49959	 0.15627	
C	20.76389	27.60568	 0.14217	
C	19.57849	26.93955	 0.14652	
C	23.16009	14.71225	 0.13440	
C	21.90986	14.06973	 0.14486	
C	23.18976	16.14765	 0.12065	
C	21.99280	16.90087	 0.12585	
C	22.07651	18.33746	 0.11560	
C	23.23565	23.31439	 0.19157	
C	21.95786	22.59668	 0.20008	
C	23.20674	24.74248	 0.16598	
C	21.99295	25.47158	 0.16207	
C	23.24754	27.56078	 0.13323	
C	22.02239	26.90357	 0.14646	
C	25.61002	14.66253	 0.13054	
C	24.38481	14.00533	 0.13806	
C	25.63953	16.09451	 0.11452	
C	24.42575	16.82352	 0.10617	
C	25.67461	18.96927	 0.07152	
C	24.39698	18.25153	 0.07950	
C	25.55586	23.22873	 0.14559	
C	25.63954	24.66528	 0.13385	
C	24.44260	25.41845	 0.14526	
C	25.72231	27.49640	 0.11092	
C	24.47220	26.85384	 0.13014	
C	28.05394	14.62669	 0.13647	
C	26.86856	13.96052	 0.13954	
C	28.10906	16.06663	 0.12330	
C	26.87065	16.78627	 0.11041	
C	28.09980	18.90596	 0.10093	
C	26.87947	18.20202	 0.09573	
C	28.07939	20.32004	 0.09846	
C	26.80885	20.99586	 0.08775	
C	28.02923	23.14965	 0.10540	
C	26.78146	22.44870	 0.11176	
C	28.07702	24.58257	 0.10467	
C	26.88125	25.33765	 0.11233	
C	28.18770	27.42797	 0.08823	
C	26.91328	26.77329	 0.10341	
C	29.30778	16.77102	 0.12384	
C	30.54046	18.91793	 0.11805	
C	29.34119	18.18464	 0.11404	
C	30.54268	20.31121	 0.11213	
C	29.29988	21.03076	 0.10500	
C	30.51861	23.15375	 0.09855	
C	29.27768	22.44481	 0.10112	
C	30.52007	24.54864	 0.09210	
C	29.32816	25.27324	 0.09347	
C	29.34061	26.70727	 0.08478	
C	31.76514	21.05863	 0.11202	
C	31.74973	22.41817	 0.10386	
H	28.99714	14.07436	 0.14475	
H	30.25289	16.22160	 0.13414	
H	31.49336	18.38242	 0.12587	
H	32.71055	20.51050	 0.11751	
H	32.68453	22.98440	 0.10268	
H	31.47283	25.08418	 0.08705	
H	30.31010	27.21153	 0.07493	
H	28.21214	28.52054	 0.08107	
H	25.76122	28.58885	 0.10180	
H	23.27042	28.65381	 0.12136	
H	20.78279	28.69860	 0.13309	
H	18.63528	27.49191	 0.14093	
H	17.37958	25.34474	 0.14310	
H	16.13911	23.18402	 0.13743	
H	14.92183	21.05596	 0.12909	
H	14.94778	18.58203	 0.12988	
H	16.15934	16.48218	 0.14027	
H	17.32193	14.35475	 0.15095	
H	19.41983	13.04566	 0.15524	
H	21.87084	12.97727	 0.15235	
H	24.36187	12.91230	 0.14962	
H	26.84972	12.86762	 0.15028	
H	23.80944	20.82890	-2.76193	
H	23.87144	20.75581	-2.00452	
102
charge=0, mult=1, Total Energy=-3048.46671 Ha
N	23.22374	18.93165	 0.08044	
N	21.97469	21.19894	 0.08280	
N	25.70625	20.32547	 0.07104	
N	24.41904	22.57210	 0.07386	
C	15.86641	19.12995	 0.10591	
C	15.87023	20.49098	 0.10383	
C	18.28007	14.81919	 0.10462	
C	18.27123	16.25650	 0.10246	
C	17.07924	16.97732	 0.10541	
C	18.32932	19.08008	 0.09799	
C	17.08751	18.37800	 0.10317	
C	18.33135	20.50255	 0.09600	
C	17.10031	21.22641	 0.09895	
C	18.31828	23.34544	 0.09241	
C	17.11842	22.62450	 0.09703	
C	18.35195	24.76714	 0.09058	
C	20.71380	14.78039	 0.09542	
C	19.44163	14.11365	 0.10131	
C	20.73241	16.21301	 0.09348	
C	19.52121	16.95279	 0.09697	
C	20.81486	19.07553	 0.08931	
C	19.56252	18.37255	 0.09476	
C	20.82194	20.52671	 0.08756	
C	19.55655	21.20995	 0.09109	
C	20.79131	23.31291	 0.08464	
C	19.55437	22.62122	 0.08939	
C	20.79269	24.73482	 0.08313	
C	19.54573	25.45801	 0.08615	
C	20.78402	27.56433	 0.08018	
C	19.60168	26.89989	 0.08437	
C	23.15994	14.72931	 0.08537	
C	21.91329	14.07518	 0.09138	
C	23.18321	16.15502	 0.08367	
C	21.97033	16.89026	 0.08778	
C	22.01370	18.31810	 0.08582	
C	23.24914	23.25912	 0.07691	
C	21.99652	22.55540	 0.08149	
C	23.22898	24.68247	 0.07564	
C	22.01379	25.42095	 0.07867	
C	23.25565	27.52229	 0.07293	
C	22.04463	26.86212	 0.07715	
C	25.60308	14.67167	 0.07502	
C	24.38861	14.01468	 0.08086	
C	25.63478	16.11077	 0.07356	
C	24.42342	16.84611	 0.07783	
C	25.64988	18.95197	 0.07161	
C	24.42628	18.26481	 0.07653	
C	25.59274	23.20690	 0.06936	
C	25.66732	24.64302	 0.06796	
C	24.46312	25.37908	 0.07118	
C	25.72729	27.46121	 0.06558	
C	24.48742	26.81149	 0.06986	
C	28.04800	14.63610	 0.06479	
C	26.86517	13.97145	 0.07027	
C	28.10654	16.07818	 0.06345	
C	26.86093	16.79960	 0.06799	
C	28.09849	18.91634	 0.06198	
C	26.86313	18.21653	 0.06715	
C	28.10157	20.33462	 0.06159	
C	26.85946	21.04018	 0.06618	
C	28.08768	23.16209	 0.06080	
C	26.83593	22.45806	 0.06557	
C	28.12475	24.58334	 0.05998	
C	26.90875	25.32149	 0.06347	
C	28.19870	27.41725	 0.05804	
C	26.93073	26.74937	 0.06241	
C	29.29943	16.77366	 0.05829	
C	30.53548	18.91919	 0.05286	
C	29.32831	18.19472	 0.05753	
C	30.55720	20.31048	 0.05258	
C	29.32384	21.03972	 0.05693	
C	30.56675	23.16434	 0.05223	
C	29.32187	22.45895	 0.05669	
C	30.57099	24.55731	 0.05186	
C	29.37032	25.27869	 0.05553	
C	29.36316	26.71268	 0.05483	
C	31.78844	21.05019	 0.04825	
C	31.78984	22.40924	 0.04816	
H	28.99166	14.08437	 0.06133	
H	30.24577	16.22688	 0.05493	
H	31.48138	18.37097	 0.04956	
H	32.72809	20.49201	 0.04510	
H	32.73311	22.96159	 0.04494	
H	31.52194	25.09575	 0.04855	
H	30.32447	27.23284	 0.05155	
H	28.21014	28.51025	 0.05737	
H	25.75605	28.55425	 0.06466	
H	23.27815	28.61521	 0.07183	
H	20.80514	28.65737	 0.07895	
H	18.65721	27.45035	 0.08654	
H	17.40716	25.31685	 0.09277	
H	16.17025	23.16888	 0.09923	
H	14.93109	21.05015	 0.10587	
H	14.92253	18.57874	 0.10967	
H	16.12520	16.44441	 0.10943	
H	17.31815	14.30009	 0.10896	
H	19.42917	13.02073	 0.10292	
H	21.88903	12.98208	 0.09277	
H	24.36274	12.92196	 0.08206	
H	26.84541	12.87845	 0.07126	
H	23.12702	19.97907	 0.07956	
H	24.86212	20.95245	 0.07399	
102
charge=0, mult=1, Total Energy=-3048.47011 Ha
N	23.24125	18.96313	 0.08019	
N	21.93957	21.22945	 0.08237	
N	25.70758	20.30532	 0.07161	
N	24.40590	22.57164	 0.07374	
C	15.86430	19.12986	 0.10666	
C	15.86408	20.48884	 0.10556	
C	18.28909	14.82942	 0.10222	
C	18.28469	16.26379	 0.10075	
C	17.08401	16.98385	 0.10429	
C	18.33334	19.08225	 0.09787	
C	17.08818	18.37666	 0.10297	
C	18.32805	20.50112	 0.09674	
C	17.09464	21.22859	 0.10064	
C	18.32074	23.34518	 0.09450	
C	17.11511	22.62070	 0.09946	
C	18.34900	24.76753	 0.09312	
C	20.72111	14.78890	 0.09354	
C	19.45161	14.12307	 0.09882	
C	20.74632	16.21841	 0.09198	
C	19.53023	16.95851	 0.09557	
C	20.82199	19.08421	 0.08866	
C	19.56906	18.37948	 0.09397	
C	20.79399	20.50325	 0.08744	
C	19.55046	21.20806	 0.09167	
C	20.78683	23.32786	 0.08539	
C	19.55127	22.62485	 0.09055	
C	20.78738	24.74759	 0.08420	
C	19.53968	25.46589	 0.08811	
C	20.77721	27.57480	 0.08152	
C	19.59528	26.90826	 0.08648	
C	23.16298	14.71551	 0.08461	
C	21.91966	14.07104	 0.08985	
C	23.18810	16.14733	 0.08314	
C	21.98751	16.89346	 0.08679	
C	22.06606	18.33412	 0.08500	
C	23.24194	23.27681	 0.07681	
C	21.99683	22.59718	 0.08147	
C	23.22240	24.69980	 0.07552	
C	22.00987	25.43628	 0.07912	
C	23.25386	27.53383	 0.07260	
C	22.04057	26.87651	 0.07760	
C	25.60658	14.65826	 0.07553	
C	24.39329	14.00094	 0.08067	
C	25.63728	16.09849	 0.07419	
C	24.42475	16.83498	 0.07801	
C	25.65032	18.93759	 0.07227	
C	24.40521	18.25796	 0.07690	
C	25.58109	23.20066	 0.06902	
C	25.65964	24.64131	 0.06717	
C	24.45905	25.38744	 0.07054	
C	25.72749	27.46373	 0.06402	
C	24.48416	26.81926	 0.06898	
C	28.05187	14.62651	 0.06643	
C	26.86994	13.95997	 0.07136	
C	28.10747	16.06888	 0.06507	
C	26.85977	16.78718	 0.06913	
C	28.09588	18.90992	 0.06320	
C	26.86032	18.20691	 0.06819	
C	28.09669	20.32672	 0.06236	
C	26.85316	21.03152	 0.06660	
C	28.07809	23.15529	 0.06042	
C	26.82516	22.45056	 0.06549	
C	28.11692	24.57626	 0.05894	
C	26.90083	25.31636	 0.06225	
C	28.19554	27.41170	 0.05578	
C	26.92604	26.74587	 0.06068	
C	29.29815	16.76724	 0.06025	
C	30.53204	18.91407	 0.05453	
C	29.32641	18.18959	 0.05920	
C	30.55251	20.30618	 0.05369	
C	29.31910	21.03365	 0.05756	
C	30.55897	23.15811	 0.05191	
C	29.31381	22.45252	 0.05667	
C	30.56315	24.55092	 0.05078	
C	29.36247	25.27098	 0.05409	
C	29.35806	26.70536	 0.05269	
C	31.78308	21.04593	 0.04914	
C	31.78285	22.40491	 0.04833	
H	28.99652	14.07643	 0.06339	
H	30.24569	16.22238	 0.05726	
H	31.47862	18.36699	 0.05160	
H	32.72312	20.48842	 0.04639	
H	32.72519	22.95882	 0.04491	
H	31.51385	25.08972	 0.04719	
H	30.32055	27.22329	 0.04902	
H	28.20836	28.50465	 0.05464	
H	25.76223	28.55657	 0.06280	
H	23.27991	28.62662	 0.07143	
H	20.79477	28.66792	 0.08037	
H	18.65062	27.45834	 0.08935	
H	17.40146	25.31239	 0.09603	
H	16.16854	23.16778	 0.10238	
H	14.92403	21.04636	 0.10837	
H	14.92197	18.57595	 0.11038	
H	16.13331	16.44505	 0.10815	
H	17.32660	14.31149	 0.10619	
H	19.43879	13.03012	 0.09998	
H	21.88492	12.97820	 0.09104	
H	24.36724	12.90815	 0.08173	
H	26.85238	12.86685	 0.07231	
H	24.84984	20.89430	 0.07454	
H	22.79731	20.64047	 0.07931	
100
charge=0, mult=1, Total Energy=-3047.18958 Ha
N	23.26797	18.94022	 0.04588	
N	21.95690	21.27654	 0.16183	
N	25.67391	20.29162	 0.02504	
N	24.36284	22.62794	 0.14099	
C	15.88167	19.14819	 0.11409	
C	15.86617	20.50775	 0.11109	
C	18.29130	14.85918	 0.12428	
C	18.30354	16.29322	 0.11917	
C	17.11155	17.01774	 0.12011	
C	18.35368	19.12173	 0.11866	
C	17.11284	18.41265	 0.11788	
C	18.33140	20.53580	 0.11915	
C	17.08856	21.25530	 0.11420	
C	18.29007	23.38190	 0.11882	
C	17.09079	22.64859	 0.11307	
C	18.32345	24.79551	 0.11353	
C	20.71872	14.79354	 0.11277	
C	19.44435	14.13867	 0.12250	
C	20.75056	16.22919	 0.10682	
C	19.55462	16.98404	 0.11257	
C	20.84980	19.11804	 0.11124	
C	19.60219	18.41697	 0.11446	
C	20.82244	20.57092	 0.13487	
C	19.55185	21.24655	 0.12725	
C	20.75195	23.36444	 0.13408	
C	19.53154	22.66061	 0.12860	
C	20.76065	24.78024	 0.12334	
C	19.52219	25.49987	 0.11447	
C	20.76251	27.60604	 0.10057	
C	19.57718	26.93984	 0.10489	
C	23.15989	14.71341	 0.09387	
C	21.90983	14.07063	 0.10782	
C	23.18935	16.14886	 0.08190	
C	21.99224	16.90180	 0.09085	
C	22.07580	18.33837	 0.08206	
C	23.23484	23.31484	 0.14354	
C	21.95693	22.59703	 0.15238	
C	23.20570	24.74305	 0.12154	
C	21.99179	25.47204	 0.11803	
C	23.24614	27.56147	 0.09444	
C	22.02108	26.90406	 0.10469	
C	25.60973	14.66410	 0.08218	
C	24.38467	14.00668	 0.09243	
C	25.63902	16.09612	 0.06884	
C	24.42511	16.82510	 0.06533	
C	25.67388	18.97113	 0.03449	
C	24.39597	18.25331	 0.04333	
C	25.55502	23.22979	 0.10481	
C	25.63857	24.66635	 0.09602	
C	24.44146	25.41930	 0.10497	
C	25.72098	27.49752	 0.07906	
C	24.47092	26.85474	 0.09300	
C	28.05363	14.62832	 0.08198	
C	26.86831	13.96211	 0.08630	
C	28.10862	16.06828	 0.07240	
C	26.87016	16.78792	 0.06353	
C	28.09928	18.90754	 0.05827	
C	26.87886	18.20371	 0.05279	
C	28.07896	20.32160	 0.05962	
C	26.80838	20.99723	 0.05201	
C	28.02863	23.15119	 0.07241	
C	26.78101	22.45012	 0.07563	
C	28.07619	24.58412	 0.07430	
C	26.88025	25.33897	 0.08005	
C	28.18647	27.42949	 0.06437	
C	26.91209	26.77462	 0.07410	
C	29.30736	16.77265	 0.07334	
C	30.54002	18.91956	 0.07380	
C	29.34075	18.18626	 0.06805	
C	30.54225	20.31286	 0.07267	
C	29.29942	21.03235	 0.06772	
C	30.51798	23.15550	 0.06899	
C	29.27713	22.44642	 0.06821	
C	30.51927	24.55042	 0.06676	
C	29.32727	25.27493	 0.06770	
C	29.33951	26.70898	 0.06259	
C	31.76465	21.06040	 0.07578	
C	31.74914	22.41996	 0.07278	
H	28.99688	14.07602	 0.08684	
H	30.25246	16.22317	 0.08080	
H	31.49292	18.38402	 0.07958	
H	32.71011	20.51235	 0.07977	
H	32.68391	22.98623	 0.07426	
H	31.47198	25.08608	 0.06478	
H	30.30892	27.21344	 0.05668	
H	28.21078	28.52208	 0.05980	
H	25.75973	28.59000	 0.07231	
H	23.26886	28.65453	 0.08463	
H	20.78131	28.69897	 0.09225	
H	18.63393	27.49213	 0.10003	
H	17.37835	25.34499	 0.10607	
H	16.13790	23.18413	 0.10729	
H	14.92070	21.05580	 0.10710	
H	14.94690	18.58192	 0.11262	
H	16.15884	16.48207	 0.12209	
H	17.32189	14.35471	 0.13019	
H	19.42003	13.04608	 0.12707	
H	21.87108	12.97815	 0.11456	
H	24.36195	12.91363	 0.10224	
H	26.84950	12.86919	 0.09462	
102
charge=2, mult=1, Total Energy=-3048.13221 Ha
N	23.22464	18.91894	 0.05737	
N	21.97319	21.20840	 0.05544	
N	25.71833	20.31648	 0.04022	
N	24.41125	22.57743	 0.05119	
C	15.85997	19.13358	 0.17238	
C	15.85622	20.49111	 0.12973	
C	18.28532	14.83763	 0.23826	
C	18.28816	16.26947	 0.20687	
C	17.08927	16.99779	 0.21401	
C	18.33217	19.09591	 0.13579	
C	17.08720	18.38752	 0.17550	
C	18.32574	20.50317	 0.09703	
C	17.08592	21.23083	 0.09134	
C	18.31716	23.34136	 0.02348	
C	17.10468	22.61756	 0.05055	
C	18.35576	24.74334	-0.00791	
C	20.71395	14.78560	 0.16911	
C	19.44544	14.12420	 0.21916	
C	20.73612	16.21554	 0.14674	
C	19.53245	16.95973	 0.16355	
C	20.81297	19.08689	 0.09726	
C	19.57218	18.38587	 0.13219	
C	20.80744	20.52443	 0.07161	
C	19.55514	21.20842	 0.06688	
C	20.78522	23.30159	 0.02172	
C	19.55466	22.61537	 0.03461	
C	20.79504	24.71765	 0.00272	
C	19.56669	25.44315	-0.01578	
C	20.79881	27.54397	-0.02010	
C	19.61164	26.87648	-0.03340	
C	23.15922	14.72683	 0.08948	
C	21.91500	14.07667	 0.13860	
C	23.18264	16.15655	 0.07711	
C	21.97444	16.88916	 0.10446	
C	22.02194	18.31279	 0.08652	
C	23.27185	23.25349	 0.03950	
C	21.98895	22.53296	 0.03660	
C	23.24130	24.68148	 0.03669	
C	22.02687	25.40996	 0.01374	
C	23.27335	27.50652	 0.04068	
C	22.04608	26.83655	 0.00957	
C	25.60303	14.67810	 0.01267	
C	24.38805	14.01938	 0.05259	
C	25.63269	16.11503	 0.01128	
C	24.41991	16.84600	 0.03954	
C	25.65647	18.96223	 0.02387	
C	24.41354	18.26525	 0.03789	
C	25.60176	23.21731	 0.06829	
C	25.66876	24.64257	 0.08333	
C	24.46725	25.37526	 0.06333	
C	25.73915	27.46851	 0.11367	
C	24.49058	26.80979	 0.07223	
C	28.04450	14.64083	-0.04855	
C	26.86178	13.97615	-0.02383	
C	28.10050	16.08126	-0.03709	
C	26.85798	16.80316	-0.01141	
C	28.09803	18.91768	 0.00266	
C	26.86525	18.21899	 0.00165	
C	28.10157	20.33054	 0.03304	
C	26.86069	21.03000	 0.04732	
C	28.07171	23.16024	 0.09665	
C	26.82734	22.46505	 0.07115	
C	28.10981	24.58823	 0.12742	
C	26.91052	25.32562	 0.11728	
C	28.20482	27.42765	 0.18262	
C	26.93340	26.76276	 0.13880	
C	29.29559	16.77676	-0.04239	
C	30.53472	18.91936	 0.00020	
C	29.33153	18.19446	-0.01622	
C	30.55468	20.31378	 0.03914	
C	29.32131	21.03813	 0.05326	
C	30.54849	23.15635	 0.12339	
C	29.31130	22.45279	 0.09194	
C	30.54942	24.55861	 0.16321	
C	29.36268	25.28276	 0.16373	
C	29.36306	26.71852	 0.19580	
C	31.78013	21.05324	 0.06888	
C	31.77379	22.41469	 0.11197	
H	28.98825	14.09081	-0.07325	
H	30.23968	16.22707	-0.05923	
H	31.48128	18.37333	-0.01195	
H	32.72220	20.50018	 0.05865	
H	32.71278	22.97261	 0.13637	
H	31.50310	25.09100	 0.18976	
H	30.32726	27.23094	 0.22787	
H	28.21772	28.51988	 0.20334	
H	25.76019	28.56118	 0.12545	
H	23.28587	28.59952	 0.04268	
H	20.82220	28.63621	-0.02861	
H	18.66686	27.42445	-0.05268	
H	17.41624	25.30154	-0.01936	
H	16.16076	23.16806	 0.04390	
H	14.91662	21.04830	 0.12550	
H	14.92122	18.57551	 0.20269	
H	16.13908	16.45941	 0.24579	
H	17.32147	14.32491	 0.27493	
H	19.42806	13.03198	 0.23985	
H	21.88884	12.98406	 0.15206	
H	24.36575	12.92686	 0.05750	
H	26.84012	12.88363	-0.02856	
H	23.13001	19.97085	 0.05217	
H	24.86862	20.94163	 0.04899	
102
charge=0, mult=1, Total Energy=-3048.47009 Ha
N	23.23853	18.91947	 0.08001	
N	21.97962	21.20910	 0.08300	
N	25.66750	20.32569	 0.07062	
N	24.40862	22.61531	 0.07373	
C	15.87308	19.12962	 0.10614	
C	15.87435	20.48991	 0.10477	
C	18.28511	14.82213	 0.10279	
C	18.27836	16.25912	 0.10116	
C	17.08655	16.97987	 0.10445	
C	18.33723	19.08222	 0.09786	
C	17.09596	18.37985	 0.10285	
C	18.33757	20.50574	 0.09650	
C	17.10346	21.22770	 0.10003	
C	18.31100	23.35138	 0.09409	
C	17.11384	22.62475	 0.09876	
C	18.34078	24.77379	 0.09267	
C	20.71761	14.78142	 0.09388	
C	19.44575	14.11528	 0.09937	
C	20.73785	16.21320	 0.09229	
C	19.52868	16.95555	 0.09593	
C	20.82475	19.08002	 0.08896	
C	19.57116	18.37638	 0.09423	
C	20.83107	20.53255	 0.08769	
C	19.55970	21.21469	 0.09167	
C	20.77753	23.32653	 0.08560	
C	19.54697	22.62810	 0.09050	
C	20.77937	24.74505	 0.08429	
C	19.53337	25.46801	 0.08793	
C	20.77834	27.57294	 0.08150	
C	19.59430	26.91016	 0.08628	
C	23.16290	14.72736	 0.08444	
C	21.91702	14.07460	 0.08997	
C	23.18772	16.15298	 0.08293	
C	21.97746	16.88964	 0.08688	
C	22.02241	18.31838	 0.08523	
C	23.21100	23.27888	 0.07716	
C	21.98270	22.56970	 0.08197	
C	23.21637	24.69235	 0.07576	
C	22.00355	25.43068	 0.07931	
C	23.25490	27.52340	 0.07276	
C	22.03906	26.86993	 0.07774	
C	25.60807	14.66484	 0.07500	
C	24.39223	14.01137	 0.08030	
C	25.64359	16.10409	 0.07358	
C	24.43078	16.84242	 0.07748	
C	25.66443	18.96511	 0.07138	
C	24.43619	18.25589	 0.07625	
C	25.62472	23.21640	 0.06867	
C	25.66970	24.64513	 0.06706	
C	24.45944	25.38179	 0.07063	
C	25.73012	27.46017	 0.06405	
C	24.48426	26.80743	 0.06910	
C	28.05284	14.62463	 0.06591	
C	26.86881	13.96184	 0.07081	
C	28.11377	16.06678	 0.06457	
C	26.86777	16.78974	 0.06850	
C	28.10016	18.90666	 0.06272	
C	26.86962	18.20825	 0.06748	
C	28.08742	20.32007	 0.06196	
C	26.81608	21.00225	 0.06608	
C	28.07599	23.15838	 0.06011	
C	26.82238	22.45476	 0.06506	
C	28.11848	24.57923	 0.05868	
C	26.90931	25.32156	 0.06205	
C	28.20140	27.41948	 0.05562	
C	26.92956	26.75333	 0.06057	
C	29.30637	16.76099	 0.05992	
C	30.53331	18.91003	 0.05457	
C	29.33613	18.18340	 0.05892	
C	30.54369	20.30706	 0.05380	
C	29.30956	21.02901	 0.05744	
C	30.55118	23.15491	 0.05195	
C	29.30991	22.45255	 0.05652	
C	30.56061	24.55488	 0.05075	
C	29.36879	25.27566	 0.05391	
C	29.36206	26.71263	 0.05252	
C	31.77280	21.04486	 0.04949	
C	31.77406	22.40514	 0.04862	
H	28.99544	14.07091	 0.06290	
H	30.25284	16.21429	 0.05704	
H	31.48443	18.37088	 0.05178	
H	32.71263	20.48689	 0.04693	
H	32.71664	22.95857	 0.04535	
H	31.51482	25.08742	 0.04725	
H	30.32484	27.23009	 0.04887	
H	28.21458	28.51239	 0.05451	
H	25.75582	28.55325	 0.06290	
H	23.28318	28.61614	 0.07158	
H	20.80017	28.66593	 0.08034	
H	18.65170	27.46387	 0.08899	
H	17.39429	25.32048	 0.09536	
H	16.16270	23.16386	 0.10142	
H	14.93453	21.04788	 0.10727	
H	14.93050	18.57621	 0.10976	
H	16.13234	16.44734	 0.10830	
H	17.32232	14.30469	 0.10686	
H	19.43256	13.02237	 0.10063	
H	21.89137	12.98152	 0.09115	
H	24.36396	12.91863	 0.08141	
H	26.84701	12.86885	 0.07177	
H	23.18141	19.95892	 0.07914	
H	24.46581	21.57586	 0.07453	
100
charge=2, mult=1, Total Energy=-3046.82202 Ha
N	23.26698	18.94695	 0.05218	
N	21.96131	21.27220	 0.16392	
N	25.66814	20.29659	 0.03370	
N	24.36258	22.62145	 0.14698	
C	15.87684	19.14156	 0.10479	
C	15.86209	20.50084	 0.06777	
C	18.28464	14.85939	 0.22432	
C	18.29978	16.29218	 0.18740	
C	17.10667	17.01513	 0.17224	
C	18.35555	19.12136	 0.12398	
C	17.10914	18.40980	 0.13427	
C	18.33368	20.52691	 0.09438	
C	17.08758	21.24598	 0.06464	
C	18.30106	23.37233	 0.04783	
C	17.08977	22.63254	 0.03774	
C	18.32585	24.77098	 0.02756	
C	20.71195	14.79820	 0.18767	
C	19.43836	14.13973	 0.22487	
C	20.74519	16.23640	 0.16017	
C	19.55579	16.98633	 0.16186	
C	20.84576	19.11584	 0.12404	
C	19.60201	18.41699	 0.13717	
C	20.81947	20.56548	 0.13060	
C	19.55831	21.23935	 0.10118	
C	20.75490	23.35176	 0.09882	
C	19.53934	22.65086	 0.08314	
C	20.76325	24.76679	 0.08047	
C	19.54045	25.48860	 0.04542	
C	20.77665	27.58981	 0.05346	
C	19.58478	26.91919	 0.03162	
C	23.15838	14.72795	 0.12754	
C	21.89717	14.07834	 0.17217	
C	23.18563	16.16103	 0.10425	
C	21.99009	16.91173	 0.12311	
C	22.07000	18.33938	 0.10003	
C	23.24454	23.30767	 0.14291	
C	21.95689	22.58396	 0.14071	
C	23.21416	24.73402	 0.12355	
C	22.00150	25.46315	 0.09880	
C	23.26566	27.54764	 0.10808	
C	22.02114	26.88340	 0.08719	
C	25.60955	14.68506	 0.06340	
C	24.36548	14.02107	 0.10505	
C	25.62874	16.10528	 0.04754	
C	24.41605	16.83456	 0.06559	
C	25.67271	18.98467	 0.02541	
C	24.38512	18.26091	 0.04302	
C	25.56033	23.22882	 0.12461	
C	25.64083	24.65664	 0.13094	
C	24.44513	25.40751	 0.13015	
C	25.73477	27.49047	 0.14465	
C	24.47289	26.84079	 0.12883	
C	28.04594	14.64862	 0.00937	
C	26.85407	13.97834	 0.03964	
C	28.09001	16.07926	 0.00273	
C	26.86698	16.80136	 0.01928	
C	28.09079	18.91745	 0.01304	
C	26.87512	18.21655	 0.01756	
C	28.07183	20.32898	 0.03542	
C	26.81049	21.00304	 0.05276	
C	28.02860	23.15108	 0.09725	
C	26.78457	22.45231	 0.09223	
C	28.07543	24.58176	 0.12461	
C	26.88624	25.33202	 0.13503	
C	28.19404	27.42892	 0.16500	
C	26.92002	26.77045	 0.14959	
C	29.30470	16.79679	-0.01261	
C	30.54074	18.93511	-0.00190	
C	29.32929	18.19558	-0.00338	
C	30.54285	20.32168	 0.02352	
C	29.29669	21.04107	 0.04424	
C	30.52159	23.15789	 0.08557	
C	29.27495	22.44662	 0.07485	
C	30.52457	24.55268	 0.11757	
C	29.33172	25.27591	 0.13475	
C	29.34753	26.70896	 0.15980	
C	31.76852	21.06644	 0.03271	
C	31.75384	22.42584	 0.06366	
H	28.98879	14.09727	-0.00639	
H	30.24844	16.24548	-0.02493	
H	31.49109	18.39551	-0.01642	
H	32.71210	20.51628	 0.01630	
H	32.68729	22.99284	 0.07205	
H	31.47656	25.08781	 0.12629	
H	30.31669	27.21199	 0.17118	
H	28.21576	28.52107	 0.18000	
H	25.76910	28.58313	 0.15076	
H	23.28655	28.64070	 0.10384	
H	20.79613	28.68210	 0.04438	
H	18.64204	27.47034	 0.00498	
H	17.38233	25.32213	-0.00013	
H	16.13952	23.17196	 0.01281	
H	14.91846	21.05064	 0.04366	
H	14.94347	18.57439	 0.11069	
H	16.15484	16.47978	 0.18612	
H	17.31574	14.35632	 0.24926	
H	19.41706	13.04776	 0.25003	
H	21.86331	12.98583	 0.19179	
H	24.34495	12.92811	 0.12072	
H	26.83466	12.88604	 0.04805	
111
charge=0, mult=2, Total Energy=-4810.00800 Ha
C	-4.39493	-2.76337	-0.08669	
C	-4.23804	-1.47539	 0.51196	
C	-5.12192	-0.44376	 0.06904	
C	-3.03120	-1.14835	 1.27797	
C	-4.82623	 0.90361	 0.39681	
C	-3.71444	 1.14969	 1.20462	
C	-2.74513	 0.19120	 1.56272	
C	-3.07400	 2.37626	 1.21992	
C	-3.49936	 3.44488	 0.42854	
C	-3.37353	-3.73151	 0.08548	
C	-2.28872	-3.39733	 0.89802	
C	-2.02275	-2.10964	 1.40550	
C	-1.73719	 2.12165	 1.58704	
C	 2.49080	 1.84612	 1.29978	
C	 0.56515	 2.84882	 1.46986	
C	 3.21335	-0.45540	 1.14934	
C	 2.69838	 3.17719	 0.88530	
C	 3.46864	 0.90646	 0.95600	
C	 1.47476	 3.81421	 0.99309	
C	 4.12477	-1.37109	 0.58586	
C	 3.67268	 3.59112	-0.02478	
C	 4.57059	 1.30996	 0.07697	
C	 5.12653	-1.04485	-0.33013	
C	 4.65762	 2.64875	-0.41491	
C	 5.38521	 0.32887	-0.56771	
C	-0.09666	-3.11124	 1.23401	
C	 1.23689	-3.36905	 0.89867	
C	-1.06491	-4.03356	 0.78875	
C	 1.54567	-4.48482	-0.00131	
C	 2.20605	-2.38562	 1.12369	
C	-0.83757	-5.05010	-0.14065	
C	 2.82335	-4.57860	-0.63420	
C	 3.48449	-2.59779	 0.56935	
C	 3.79986	-3.58647	-0.36451	
C	-0.79895	 3.12776	 1.33220	
C	-2.55961	 4.46388	 0.13046	
C	-1.21280	 4.32000	 0.58547	
C	 1.13699	 4.91077	 0.19795	
C	-0.23956	 5.19718	 0.01513	
C	 0.50273	-5.31077	-0.52259	
Co	 0.26033	-0.15065	 1.78683	
N	-0.67705	-1.92826	 1.63468	
N	 2.03488	-1.07328	 1.50310	
N	 1.18398	 1.63695	 1.68002	
N	-1.52755	 0.78062	 1.82132	
C	-5.36274	 2.00416	-0.32337	
C	-4.70163	 3.27033	-0.30759	
C	-2.93135	 5.46139	-0.83002	
C	-0.59564	 6.19979	-0.94590	
C	 2.14969	 5.43638	-0.64822	
C	 3.41316	 4.77908	-0.75906	
C	 5.54272	 3.00532	-1.48500	
C	 6.27527	 0.66997	-1.63868	
C	 5.56123	-2.07126	-1.21061	
C	 4.90017	-3.33749	-1.22772	
C	 3.06426	-5.48092	-1.72205	
C	 0.72783	-6.21807	-1.60969	
C	-1.95292	-5.50168	-0.89541	
C	-3.21647	-4.84487	-0.78254	
C	-5.41177	-3.02524	-1.06295	
C	-6.14349	-0.68983	-0.90641	
C	-1.94916	 6.35273	-1.30293	
C	 6.38174	 2.01705	-2.03460	
C	 2.02442	-6.32991	-2.14758	
C	-6.30834	-1.99550	-1.40738	
C	 4.34678	 5.15572	-1.78563	
C	 5.40522	 4.30440	-2.08101	
C	 6.87919	-0.39411	-2.39014	
C	 6.50427	-1.72409	-2.23894	
C	 0.45771	 6.87915	-1.64643	
C	 1.78852	 6.48676	-1.56115	
C	-4.24165	 5.39317	-1.41329	
C	-5.09254	 4.31138	-1.21893	
C	-6.43154	 1.74808	-1.25032	
C	-6.83129	 0.43568	-1.47392	
C	-5.35898	-4.26312	-1.78876	
C	-4.27584	-5.13099	-1.71157	
C	-0.41029	-6.83530	-2.23081	
C	-1.71709	-6.46067	-1.94038	
C	 5.16600	-4.28763	-2.27353	
C	 4.29091	-5.35180	-2.45731	
C	-6.93569	 2.88421	-1.99675	
C	-6.30529	 4.09073	-1.98209	
C	 2.83355	 6.97924	-2.43718	
C	 4.03767	 6.35287	-2.54286	
C	 6.90271	-2.78342	-3.14517	
C	 6.27278	-3.99016	-3.16148	
C	-2.86824	-6.87642	-2.71760	
C	-4.07256	-6.25089	-2.60961	
H	 4.77776	 6.71572	-3.26132	
H	 2.61204	 7.84204	-3.07130	
H	 0.17882	 7.65370	-2.36636	
H	-2.22119	 7.09558	-2.05787	
H	-4.52368	 6.16650	-2.13331	
H	-6.67723	 4.90628	-2.60833	
H	-7.81138	 2.73608	-2.63458	
H	-7.62009	 0.23949	-2.20567	
H	-7.06622	-2.18132	-2.17352	
H	-6.14664	-4.46262	-2.52081	
H	-4.90049	-6.55013	-3.25817	
H	-2.73466	-7.67511	-3.45237	
H	-0.23015	-7.53772	-3.04956	
H	 2.19467	-6.99837	-2.99613	
H	 4.47477	-6.05333	-3.27596	
H	 6.55756	-4.74224	-3.90228	
H	 7.69078	-2.57174	-3.87299	
H	 7.56868	-0.12640	-3.19569	
H	 7.03622	 2.27737	-2.87107	
H	 6.09354	 4.57472	-2.88671	
H	 0.82918	-0.23266	 4.30425	
H	 0.07497	-0.35337	 4.32626	
111
charge=0, mult=2, Total Energy=-4809.96183 Ha
C	-0.89754	 0.26453	 0.66476	
C	-0.74402	 1.57424	 1.21902	
C	-1.55785	 2.60945	 0.66937	
C	 0.40784	 1.90349	 2.06993	
C	-1.24334	 3.95648	 0.94825	
C	-0.18762	 4.20069	 1.82755	
C	 0.64324	 3.23183	 2.36924	
C	 0.49233	 5.42179	 1.83924	
C	 0.15145	 6.46050	 0.97176	
C	 0.08370	-0.71731	 0.94557	
C	 1.13306	-0.36655	 1.80558	
C	 1.40459	 0.92500	 2.27853	
C	 1.74908	 5.21735	 2.38812	
C	 6.01942	 4.72135	 2.28495	
C	 4.11154	 5.78202	 2.31885	
C	 6.69292	 2.40977	 2.26209	
C	 6.28629	 6.02729	 1.85349	
C	 6.99947	 3.74901	 2.03623	
C	 5.07116	 6.69867	 1.86704	
C	 7.61189	 1.44519	 1.80773	
C	 7.33274	 6.38755	 0.99788	
C	 8.16293	 4.08996	 1.22673	
C	 8.67995	 1.70972	 0.94714	
C	 8.31510	 5.41002	 0.69826	
C	 8.99008	 3.06182	 0.67378	
C	 3.31012	-0.14068	 2.24630	
C	 4.65458	-0.45865	 2.00181	
C	 2.34294	-1.04756	 1.79310	
C	 4.98250	-1.61628	 1.17833	
C	 5.63065	 0.50394	 2.24635	
C	 2.59350	-2.11513	 0.92446	
C	 6.29592	-1.77149	 0.63216	
C	 6.93765	 0.23565	 1.79750	
C	 7.28074	-0.80034	 0.92550	
C	 2.75701	 6.11978	 2.10730	
C	 1.13348	 7.44061	 0.71404	
C	 2.43786	 7.28492	 1.27101	
C	 4.82443	 7.78840	 1.02135	
C	 3.47544	 8.11147	 0.73582	
C	 3.94382	-2.43278	 0.63114	
N	 2.75187	 1.08010	 2.55487	
N	 5.46871	 1.84091	 2.54479	
N	 4.68480	 4.54974	 2.57910	
N	 1.87494	 3.84217	 2.83542	
C	-1.69770	 5.04642	 0.15030	
C	-1.00798	 6.28456	 0.16192	
C	 0.85354	 8.42263	-0.30333	
C	 3.21311	 9.09426	-0.27491	
C	 5.90620	 8.26280	 0.23375	
C	 7.16120	 7.56326	 0.22098	
C	 9.27824	 5.70691	-0.32210	
C	 9.95386	 3.34312	-0.35255	
C	 9.13515	 0.63286	 0.13242	
C	 8.44202	-0.61039	 0.12172	
C	 6.57120	-2.72529	-0.40510	
C	 4.20558	-3.39439	-0.40028	
C	 1.50961	-2.57642	 0.13204	
C	 0.25505	-1.87626	 0.14370	
C	-1.86302	-0.01495	-0.35806	
C	-2.53208	 2.34535	-0.35962	
C	 1.88206	 9.27241	-0.72586	
C	10.12465	 4.66922	-0.78308	
C	 5.53644	-3.56246	-0.85398	
C	-2.71061	 1.02977	-0.80183	
C	 8.16378	 7.87908	-0.75082	
C	 9.21786	 6.98433	-0.95870	
C	10.57006	 2.23082	-1.02523	
C	10.14791	 0.91849	-0.84934	
C	 4.32268	 9.72057	-0.91626	
C	 5.63861	 9.29038	-0.72771	
C	-0.42174	 8.36207	-0.96802	
C	-1.30988	 7.30730	-0.80258	
C	-2.71843	 4.77865	-0.82636	
C	-3.14647	 3.47075	-1.01358	
C	-1.80718	-1.27917	-1.01629	
C	-0.75160	-2.17535	-0.83054	
C	 3.09255	-4.00629	-1.05389	
C	 1.77574	-3.58219	-0.85140	
C	 8.73901	-1.60880	-0.87118	
C	 7.84603	-2.65520	-1.06794	
C	-3.13969	 5.89827	-1.64600	
C	-2.47700	 7.08812	-1.63471	
C	 6.74875	 9.72218	-1.54950	
C	 7.93872	 9.05668	-1.56095	
C	10.56760	-0.18523	-1.69118	
C	 9.90464	-1.37451	-1.70139	
C	 0.66237	-3.99818	-1.67676	
C	-0.52909	-3.33546	-1.66629	
H	 8.73074	 9.37389	-2.24507	
H	 6.59421	10.56811	-2.22507	
H	 4.11900	10.47747	-1.67897	
H	 1.68371	10.00026	-1.51754	
H	-0.63645	 9.11901	-1.72783	
H	-2.78663	 7.88854	-2.31226	
H	-3.97741	 5.75013	-2.33299	
H	-3.89713	 3.26569	-1.78228	
H	-3.42757	 0.82689	-1.60226	
H	-2.55130	-1.49291	-1.78873	
H	-1.32463	-3.63898	-2.35246	
H	 0.81426	-4.82898	-2.37152	
H	 3.29395	-4.74611	-1.83384	
H	 5.73540	-4.27063	-1.66324	
H	 8.05890	-3.39171	-1.84813	
H	10.21076	-2.16126	-2.39640	
H	11.40252	-0.02294	-2.37848	
H	11.31462	 2.44741	-1.79671	
H	10.83760	 4.88279	-1.58437	
H	 9.95847	 7.21272	-1.73038	
H	 1.95342	 3.78758	 3.86087	
H	 3.83886	 2.73485	 4.08400	
Co	 3.76218	 2.79044	 2.67685	
111
charge=0, mult=2, Total Energy=-4809.99344 Ha
C	-0.90008	 0.25369	 0.65377	
C	-0.74209	 1.56577	 1.21337	
C	-1.55264	 2.60629	 0.65912	
C	 0.39892	 1.88784	 2.07510	
C	-1.23373	 3.95161	 0.93611	
C	-0.17976	 4.19628	 1.82036	
C	 0.63306	 3.22987	 2.37644	
C	 0.50696	 5.42192	 1.83865	
C	 0.15952	 6.46279	 0.97148	
C	 0.07329	-0.73098	 0.93023	
C	 1.11870	-0.39057	 1.79652	
C	 1.38330	 0.89618	 2.28667	
C	 1.74349	 5.23339	 2.42622	
C	 6.11693	 4.78486	 2.38237	
C	 4.11868	 5.90298	 2.42609	
C	 6.71372	 2.41054	 2.29915	
C	 6.30067	 6.03296	 1.82553	
C	 7.02906	 3.77026	 2.08846	
C	 5.07176	 6.71363	 1.84074	
C	 7.61081	 1.45520	 1.80540	
C	 7.33035	 6.38250	 0.94732	
C	 8.17020	 4.09698	 1.22940	
C	 8.68273	 1.71523	 0.94350	
C	 8.31246	 5.40823	 0.67458	
C	 8.99538	 3.06446	 0.67104	
C	 3.29791	-0.17023	 2.25017	
C	 4.64951	-0.46923	 1.99877	
C	 2.33327	-1.07086	 1.78252	
C	 4.97557	-1.61333	 1.16336	
C	 5.64009	 0.49389	 2.25326	
C	 2.58918	-2.13007	 0.90535	
C	 6.29301	-1.76651	 0.61482	
C	 6.93333	 0.23788	 1.78643	
C	 7.27626	-0.79718	 0.91026	
C	 2.76370	 6.16159	 2.16571	
C	 1.13491	 7.44812	 0.72067	
C	 2.44188	 7.29863	 1.28692	
C	 4.82338	 7.78457	 0.97575	
C	 3.47674	 8.11203	 0.72290	
C	 3.93656	-2.43723	 0.61255	
Co	 3.73803	 2.75029	 2.65998	
N	 2.72529	 1.03740	 2.58347	
N	 5.49421	 1.82628	 2.59558	
N	 4.75354	 4.67236	 2.86901	
N	 1.84882	 3.85387	 2.86557	
C	-1.69659	 5.04350	 0.14745	
C	-1.00388	 6.29158	 0.16604	
C	 0.84641	 8.43517	-0.28972	
C	 3.20622	 9.10471	-0.28688	
C	 5.90544	 8.25211	 0.17481	
C	 7.15184	 7.55513	 0.15968	
C	 9.28697	 5.70336	-0.34720	
C	 9.96898	 3.34166	-0.35023	
C	 9.14498	 0.63567	 0.13415	
C	 8.44676	-0.61414	 0.11773	
C	 6.57540	-2.72782	-0.41705	
C	 4.20446	-3.40168	-0.41902	
C	 1.50045	-2.58879	 0.10852	
C	 0.24906	-1.89170	 0.12105	
C	-1.87060	-0.02184	-0.37033	
C	-2.53369	 2.34544	-0.36590	
C	 1.87649	 9.29932	-0.71251	
C	10.14624	 4.67417	-0.78379	
C	 5.53626	-3.57610	-0.86243	
C	-2.72103	 1.01960	-0.80525	
C	 8.15504	 7.86831	-0.80665	
C	 9.22017	 6.97466	-0.99343	
C	10.58848	 2.23785	-1.00996	
C	10.15883	 0.91578	-0.83591	
C	 4.31388	 9.72289	-0.93949	
C	 5.63455	 9.28138	-0.77695	
C	-0.41957	 8.37952	-0.94592	
C	-1.31137	 7.31011	-0.78653	
C	-2.71132	 4.78253	-0.82280	
C	-3.14564	 3.46238	-1.01216	
C	-1.81606	-1.28550	-1.03105	
C	-0.75687	-2.18506	-0.85312	
C	 3.09251	-4.01454	-1.07290	
C	 1.77084	-3.58972	-0.87649	
C	 8.74604	-1.60708	-0.86707	
C	 7.84578	-2.66312	-1.06715	
C	-3.12726	 5.89522	-1.64324	
C	-2.46531	 7.09107	-1.62572	
C	 6.73365	 9.70248	-1.61271	
C	 7.92583	 9.03379	-1.62704	
C	10.57466	-0.18070	-1.67938	
C	 9.90694	-1.37263	-1.69418	
C	 0.66251	-3.99954	-1.70757	
C	-0.53183	-3.33627	-1.69625	
H	 8.71203	 9.34390	-2.32097	
H	 6.57530	10.54155	-2.29583	
H	 4.10381	10.48314	-1.69722	
H	 1.66904	10.03417	-1.49499	
H	-0.63786	 9.13698	-1.70407	
H	-2.77014	 7.88892	-2.30853	
H	-3.95667	 5.74612	-2.34016	
H	-3.89567	 3.26252	-1.78278	
H	-3.44401	 0.81945	-1.60088	
H	-2.56129	-1.49628	-1.80344	
H	-1.32366	-3.63515	-2.38888	
H	 0.81628	-4.82413	-2.40946	
H	 3.29569	-4.75369	-1.85327	
H	 5.73969	-4.28948	-1.66601	
H	 8.06398	-3.39784	-1.84761	
H	10.21145	-2.15451	-2.39570	
H	11.40727	-0.01816	-2.36963	
H	11.33625	 2.45080	-1.77934	
H	10.86867	 4.88436	-1.57730	
H	 9.96480	 7.20000	-1.76222	
H	 1.92204	 3.77853	 3.89153	
H	 4.73372	 4.58148	 3.89445	
111
charge=0, mult=2, Total Energy=-4809.99457 Ha
C	-0.91200	 0.27397	 0.65078	
C	-0.75949	 1.58923	 1.19771	
C	-1.57278	 2.62288	 0.64396	
C	 0.38632	 1.92076	 2.05294	
C	-1.26330	 3.96992	 0.92466	
C	-0.21513	 4.21685	 1.80892	
C	 0.61529	 3.24529	 2.35358	
C	 0.46449	 5.43891	 1.82074	
C	 0.12964	 6.47240	 0.94808	
C	 0.06597	-0.70931	 0.94322	
C	 1.11378	-0.35537	 1.80781	
C	 1.37880	 0.93184	 2.27769	
C	 1.72331	 5.23744	 2.37266	
C	 6.00065	 4.73738	 2.31488	
C	 4.09160	 5.80337	 2.32073	
C	 6.76446	 2.42355	 2.35875	
C	 6.26755	 6.03185	 1.86663	
C	 6.99442	 3.75244	 2.07926	
C	 5.05125	 6.71100	 1.87034	
C	 7.59705	 1.46049	 1.80250	
C	 7.31886	 6.39940	 1.01206	
C	 8.14374	 4.09731	 1.23421	
C	 8.64882	 1.72113	 0.92647	
C	 8.29818	 5.42090	 0.70831	
C	 8.95944	 3.07239	 0.66801	
C	 3.28795	-0.13423	 2.27412	
C	 4.64957	-0.45950	 2.04394	
C	 2.33011	-1.03458	 1.80557	
C	 4.96696	-1.60646	 1.18543	
C	 5.65596	 0.43174	 2.34198	
C	 2.57671	-2.11069	 0.93831	
C	 6.27173	-1.75281	 0.62618	
C	 6.91700	 0.23866	 1.79214	
C	 7.25527	-0.78104	 0.90478	
C	 2.73092	 6.13283	 2.09152	
C	 1.11414	 7.44848	 0.68851	
C	 2.41683	 7.29321	 1.25009	
C	 4.80804	 7.80085	 1.01950	
C	 3.45974	 8.12109	 0.72203	
C	 3.92614	-2.42606	 0.64070	
N	 2.71849	 1.08732	 2.57005	
N	 5.53022	 1.80162	 2.82986	
N	 4.65974	 4.57710	 2.59883	
N	 1.84735	 3.86016	 2.83963	
C	-1.71634	 5.06240	 0.12055	
C	-1.03100	 6.29339	 0.13197	
C	 0.83874	 8.43290	-0.33105	
C	 3.20162	 9.10351	-0.28946	
C	 5.89245	 8.27988	 0.24418	
C	 7.15379	 7.57592	 0.24060	
C	 9.26583	 5.72008	-0.30614	
C	 9.93805	 3.35799	-0.35433	
C	 9.10486	 0.64136	 0.10706	
C	 8.41923	-0.58945	 0.09631	
C	 6.55105	-2.72101	-0.40772	
C	 4.18816	-3.39242	-0.38518	
C	 1.49534	-2.57755	 0.15141	
C	 0.23402	-1.87360	 0.15404	
C	-1.87566	-0.00932	-0.37202	
C	-2.54732	 2.35330	-0.38659	
C	 1.86517	 9.27953	-0.74686	
C	10.11675	 4.67685	-0.76860	
C	 5.52627	-3.56112	-0.84045	
C	-2.72459	 1.04101	-0.82174	
C	 8.15628	 7.89074	-0.72636	
C	 9.21344	 6.99365	-0.93468	
C	10.55941	 2.23827	-1.02353	
C	10.13210	 0.93038	-0.86140	
C	 4.31014	 9.72971	-0.92096	
C	 5.62969	 9.30063	-0.71933	
C	-0.44254	 8.37300	-0.99637	
C	-1.32915	 7.32099	-0.83331	
C	-2.73950	 4.78848	-0.85657	
C	-3.16595	 3.48326	-1.04094	
C	-1.82101	-1.27298	-1.02002	
C	-0.76471	-2.17328	-0.82160	
C	 3.08214	-4.00880	-1.03049	
C	 1.76183	-3.58302	-0.82705	
C	 8.72110	-1.60175	-0.88382	
C	 7.83488	-2.65073	-1.06711	
C	-3.16161	 5.91073	-1.67432	
C	-2.49903	 7.10054	-1.66335	
C	 6.74292	 9.73055	-1.53613	
C	 7.93427	 9.06580	-1.53938	
C	10.55739	-0.17900	-1.69494	
C	 9.89446	-1.36864	-1.70547	
C	 0.65177	-4.00017	-1.65468	
C	-0.53960	-3.33550	-1.65203	
H	 8.72843	 9.38130	-2.22198	
H	 6.59164	10.57339	-2.21652	
H	 4.11318	10.48312	-1.68896	
H	 1.67165	10.00734	-1.53995	
H	-0.65600	 9.13163	-1.75504	
H	-2.81101	 7.90091	-2.34016	
H	-4.00072	 5.76413	-2.36020	
H	-3.91773	 3.27598	-1.80811	
H	-3.43954	 0.83387	-1.62303	
H	-2.55926	-1.49065	-1.79706	
H	-1.33115	-3.64027	-2.34248	
H	 0.80572	-4.83226	-2.34761	
H	 3.28211	-4.74997	-1.80955	
H	 5.72277	-4.27644	-1.64409	
H	 8.05117	-3.39719	-1.83697	
H	10.20905	-2.15840	-2.39342	
H	11.39941	-0.02183	-2.37488	
H	11.31445	 2.45744	-1.78417	
H	10.83480	 4.89628	-1.56382	
H	 9.95469	 7.22350	-1.70532	
H	 1.86283	 3.84118	 3.87029	
H	 5.51061	 1.80373	 3.86063	
Co	 3.68904	 2.83186	 2.66413	
109
charge=0, mult=2, Total Energy=-4808.84102 Ha
C	-0.89340	 0.26214	 0.66811	
C	-0.73527	 1.56784	 1.22613	
C	-1.55918	 2.60533	 0.69114	
C	 0.43222	 1.89124	 2.05195	
C	-1.24469	 3.95575	 0.98739	
C	-0.17652	 4.20198	 1.85191	
C	 0.74142	 3.23198	 2.30204	
C	 0.49706	 5.41040	 1.86262	
C	 0.15144	 6.46021	 1.00957	
C	 0.08577	-0.72623	 0.94150	
C	 1.12808	-0.39021	 1.80760	
C	 1.40102	 0.90888	 2.28094	
C	 1.80138	 5.13346	 2.31866	
C	 6.02557	 4.73354	 2.30984	
C	 4.12408	 5.79355	 2.32204	
C	 6.68622	 2.41070	 2.28870	
C	 6.29762	 6.04170	 1.86174	
C	 6.99430	 3.75590	 2.06175	
C	 5.08921	 6.71537	 1.86960	
C	 7.60285	 1.44958	 1.81733	
C	 7.33803	 6.39449	 1.00022	
C	 8.15986	 4.09534	 1.23966	
C	 8.66864	 1.71249	 0.95462	
C	 8.31651	 5.41146	 0.70592	
C	 8.98261	 3.06831	 0.68339	
C	 3.30269	-0.15116	 2.26891	
C	 4.64554	-0.45729	 2.02550	
C	 2.33658	-1.06382	 1.79984	
C	 4.97591	-1.61565	 1.18946	
C	 5.62609	 0.50909	 2.27214	
C	 2.59014	-2.12229	 0.92544	
C	 6.28615	-1.76771	 0.64021	
C	 6.92912	 0.24116	 1.80666	
C	 7.27232	-0.79170	 0.93218	
C	 2.78089	 6.10462	 2.08838	
C	 1.13674	 7.44188	 0.73402	
C	 2.44841	 7.27922	 1.27659	
C	 4.83362	 7.79082	 1.01684	
C	 3.48009	 8.10785	 0.73783	
C	 3.94297	-2.43369	 0.63704	
N	 2.73527	 1.06303	 2.58723	
N	 5.46941	 1.84005	 2.59085	
N	 4.69181	 4.57315	 2.61415	
N	 1.95931	 3.79652	 2.61037	
C	-1.70383	 5.04240	 0.19609	
C	-1.00825	 6.29017	 0.20720	
C	 0.85396	 8.41211	-0.28298	
C	 3.21332	 9.08266	-0.27907	
C	 5.91163	 8.25658	 0.21769	
C	 7.15932	 7.56084	 0.20941	
C	 9.27545	 5.70274	-0.31936	
C	 9.94615	 3.34367	-0.34198	
C	 9.12561	 0.64137	 0.14123	
C	 8.42986	-0.60621	 0.13006	
C	 6.56627	-2.71784	-0.39635	
C	 4.20721	-3.38848	-0.39939	
C	 1.51030	-2.57265	 0.11986	
C	 0.26257	-1.87708	 0.12792	
C	-1.85483	-0.00946	-0.36028	
C	-2.52524	 2.34968	-0.33692	
C	 1.88926	 9.25813	-0.72530	
C	10.11664	 4.67127	-0.77936	
C	 5.53000	-3.55518	-0.85239	
C	-2.69694	 1.03055	-0.79880	
C	 8.16456	 7.87262	-0.77011	
C	 9.21297	 6.98180	-0.96906	
C	10.56248	 2.23520	-1.01514	
C	10.13956	 0.92281	-0.83866	
C	 4.32749	 9.70621	-0.93612	
C	 5.63842	 9.28130	-0.75325	
C	-0.41973	 8.35681	-0.94378	
C	-1.31193	 7.30612	-0.76385	
C	-2.72013	 4.77973	-0.78651	
C	-3.14321	 3.47085	-0.98729	
C	-1.79400	-1.27584	-1.03439	
C	-0.74498	-2.17005	-0.85513	
C	 3.09166	-3.99925	-1.06587	
C	 1.78122	-3.57817	-0.87160	
C	 8.73095	-1.60305	-0.86137	
C	 7.83809	-2.64980	-1.05945	
C	-3.14376	 5.89972	-1.60398	
C	-2.48103	 7.08885	-1.59321	
C	 6.74951	 9.71172	-1.57929	
C	 7.93851	 9.04869	-1.58719	
C	10.56084	-0.18105	-1.67893	
C	 9.89782	-1.37000	-1.68955	
C	 0.66839	-3.99263	-1.70335	
C	-0.52072	-3.32992	-1.69549	
H	 8.73195	 9.36333	-2.27058	
H	 6.59337	10.55566	-2.25680	
H	 4.11671	10.45989	-1.70012	
H	 1.68586	 9.97887	-1.52219	
H	-0.63455	 9.10896	-1.70813	
H	-2.79011	 7.88964	-2.27055	
H	-3.98184	 5.75092	-2.29034	
H	-3.89015	 3.26837	-1.76011	
H	-3.41082	 0.83569	-1.60397	
H	-2.53944	-1.48210	-1.80763	
H	-1.31569	-3.63126	-2.38311	
H	 0.82317	-4.82305	-2.39768	
H	 3.30076	-4.73759	-1.84517	
H	 5.73142	-4.26028	-1.66366	
H	 8.05061	-3.38675	-1.83910	
H	10.20475	-2.15757	-2.38317	
H	11.39710	-0.01892	-2.36452	
H	11.30752	 2.45254	-1.78575	
H	10.82857	 4.88120	-1.58246	
H	 9.95659	 7.20287	-1.73994	
Co	 3.71431	 2.81756	 2.72088	
111
charge=0, mult=4, Total Energy=-4810.01897 Ha
C	-4.40857	-2.75551	-0.11105	
C	-4.25287	-1.47076	 0.50183	
C	-5.13406	-0.44055	 0.04096	
C	-3.06305	-1.15093	 1.31049	
C	-4.84604	 0.90943	 0.36086	
C	-3.75248	 1.16012	 1.18786	
C	-2.80152	 0.20405	 1.60689	
C	-3.11377	 2.39058	 1.20560	
C	-3.52375	 3.44915	 0.39552	
C	-3.39279	-3.72913	 0.05659	
C	-2.32130	-3.41047	 0.88883	
C	-2.06749	-2.14114	 1.45306	
C	-1.79112	 2.15085	 1.63224	
C	 2.48560	 1.87445	 1.35816	
C	 0.54888	 2.88956	 1.51778	
C	 3.22172	-0.47010	 1.21463	
C	 2.67982	 3.19321	 0.89225	
C	 3.45272	 0.90741	 1.01167	
C	 1.45530	 3.83514	 0.99503	
C	 4.11302	-1.37852	 0.60214	
C	 3.64744	 3.59341	-0.02715	
C	 4.54106	 1.30737	 0.10262	
C	 5.10180	-1.04672	-0.32252	
C	 4.63003	 2.64413	-0.40346	
C	 5.35636	 0.32860	-0.55076	
C	-0.12956	-3.15478	 1.28721	
C	 1.21896	-3.38880	 0.94827	
C	-1.09618	-4.05110	 0.78512	
C	 1.52374	-4.48488	 0.01293	
C	 2.21199	-2.41552	 1.18333	
C	-0.86109	-5.04960	-0.15927	
C	 2.80049	-4.57604	-0.62823	
C	 3.47447	-2.60903	 0.58370	
C	 3.77961	-3.58638	-0.36273	
C	-0.82886	 3.14692	 1.36833	
C	-2.57872	 4.46528	 0.10795	
C	-1.23581	 4.32331	 0.58221	
C	 1.11556	 4.91590	 0.18263	
C	-0.26162	 5.19719	 0.00158	
C	 0.48311	-5.30623	-0.52720	
Co	 0.23731	-0.15728	 2.03820	
N	-0.73034	-2.00463	 1.74305	
N	 2.07722	-1.11798	 1.61616	
N	 1.18991	 1.70375	 1.78328	
N	-1.61354	 0.81886	 1.92823	
C	-5.37614	 2.00601	-0.37079	
C	-4.71689	 3.27167	-0.35399	
C	-2.94509	 5.45902	-0.85979	
C	-0.61305	 6.19546	-0.96680	
C	 2.12785	 5.43440	-0.66790	
C	 3.38991	 4.77567	-0.77194	
C	 5.51866	 2.99922	-1.47198	
C	 6.24983	 0.66906	-1.62002	
C	 5.53581	-2.06888	-1.20878	
C	 4.87646	-3.33444	-1.22921	
C	 3.04415	-5.47445	-1.71978	
C	 0.71172	-6.20895	-1.61856	
C	-1.96967	-5.49335	-0.92820	
C	-3.23166	-4.83566	-0.82000	
C	-5.42011	-3.01601	-1.09425	
C	-6.15057	-0.68639	-0.94088	
C	-1.96352	 6.35070	-1.32955	
C	 6.36216	 2.01397	-2.01621	
C	 2.00878	-6.32378	-2.15082	
C	-6.31736	-1.99009	-1.44159	
C	 4.32674	 5.14814	-1.79571	
C	 5.38624	 4.29448	-2.07728	
C	 6.85646	-0.39051	-2.37527	
C	 6.48090	-1.72059	-2.23367	
C	 0.43961	 6.87237	-1.67070	
C	 1.77010	 6.48050	-1.58585	
C	-4.24965	 5.39119	-1.45550	
C	-5.10208	 4.30983	-1.26997	
C	-6.43887	 1.74815	-1.30274	
C	-6.83642	 0.43463	-1.51898	
C	-5.36727	-4.24899	-1.82786	
C	-4.28545	-5.11769	-1.75518	
C	-0.42042	-6.82274	-2.25336	
C	-1.72908	-6.44766	-1.97538	
C	 5.14422	-4.28198	-2.27586	
C	 4.26957	-5.34606	-2.45695	
C	-6.93818	 2.88052	-2.05774	
C	-6.30822	 4.08728	-2.04258	
C	 2.81671	 6.96817	-2.46241	
C	 4.02102	 6.34082	-2.56106	
C	 6.88047	-2.77624	-3.14336	
C	 6.25055	-3.98292	-3.16350	
C	-2.87443	-6.85776	-2.76366	
C	-4.07878	-6.23167	-2.65943	
H	 4.76385	 6.69951	-3.27877	
H	 2.59716	 7.82787	-3.10139	
H	 0.15862	 7.64386	-2.39308	
H	-2.23211	 7.09169	-2.08749	
H	-4.52340	 6.16498	-2.17822	
H	-6.67535	 4.90099	-2.67402	
H	-7.80920	 2.72937	-2.70124	
H	-7.62103	 0.23146	-2.25331	
H	-7.07269	-2.17606	-2.21012	
H	-6.15427	-4.44138	-2.56253	
H	-4.90336	-6.52572	-3.31459	
H	-2.73641	-7.65222	-3.50219	
H	-0.23127	-7.52164	-3.07309	
H	 2.18201	-6.99048	-3.00008	
H	 4.45079	-6.04854	-3.27535	
H	 6.53546	-4.73332	-3.90598	
H	 7.66924	-2.56195	-3.86965	
H	 7.54838	-0.11667	-3.17665	
H	 7.02137	 2.27364	-2.84907	
H	 6.08110	 4.55763	-2.87973	
H	 0.76416	-0.62533	 4.45119	
H	 0.78048	 0.13700	 4.50742	
111
charge=0, mult=4, Total Energy=-4809.98329 Ha
C	-0.88797	 0.28596	 0.67130	
C	-0.74475	 1.59059	 1.24125	
C	-1.56340	 2.61475	 0.66390	
C	 0.38671	 1.92469	 2.13255	
C	-1.26174	 3.96979	 0.92338	
C	-0.25156	 4.23812	 1.84585	
C	 0.56651	 3.28225	 2.45591	
C	 0.42826	 5.45492	 1.85623	
C	 0.13230	 6.46703	 0.94453	
C	 0.10472	-0.68817	 0.92948	
C	 1.15378	-0.33382	 1.77662	
C	 1.40556	 0.94930	 2.31265	
C	 1.66696	 5.25247	 2.47343	
C	 6.01802	 4.69698	 2.32411	
C	 4.09525	 5.77067	 2.36315	
C	 6.80413	 2.35460	 2.38228	
C	 6.26686	 5.99141	 1.82280	
C	 7.01979	 3.71841	 2.10114	
C	 5.05738	 6.66562	 1.84160	
C	 7.68795	 1.40578	 1.82280	
C	 7.30855	 6.35499	 0.97185	
C	 8.15775	 4.06824	 1.23195	
C	 8.70319	 1.69091	 0.91340	
C	 8.29732	 5.38271	 0.68625	
C	 8.98847	 3.05420	 0.65303	
C	 3.33079	-0.11932	 2.27122	
C	 4.69126	-0.45518	 2.05732	
C	 2.36390	-1.00668	 1.75618	
C	 4.99800	-1.59594	 1.17630	
C	 5.73576	 0.43965	 2.36252	
C	 2.60819	-2.07376	 0.89446	
C	 6.30169	-1.76167	 0.60561	
C	 7.01182	 0.19379	 1.81063	
C	 7.30946	-0.80651	 0.88853	
C	 2.73030	 6.12412	 2.17251	
C	 1.12885	 7.43845	 0.70532	
C	 2.42584	 7.27282	 1.29154	
C	 4.81278	 7.75314	 1.00410	
C	 3.46416	 8.08808	 0.73973	
C	 3.95718	-2.39878	 0.61322	
N	 2.73994	 1.06840	 2.64175	
N	 5.64748	 1.74033	 2.78418	
N	 4.69552	 4.57175	 2.68883	
N	 1.68757	 3.94430	 2.93821	
C	-1.69194	 5.03726	 0.09494	
C	-0.99638	 6.28333	 0.10563	
C	 0.86521	 8.40480	-0.32528	
C	 3.21212	 9.07676	-0.26959	
C	 5.89467	 8.22990	 0.21450	
C	 7.13804	 7.53293	 0.19777	
C	 9.25791	 5.69227	-0.33286	
C	 9.93361	 3.34225	-0.38650	
C	 9.13717	 0.63640	 0.06647	
C	 8.44168	-0.60978	 0.05406	
C	 6.56118	-2.70253	-0.44524	
C	 4.20636	-3.36535	-0.41651	
C	 1.52142	-2.53915	 0.10835	
C	 0.27400	-1.84899	 0.12640	
C	-1.85452	-0.00631	-0.34850	
C	-2.51645	 2.34453	-0.37725	
C	 1.89976	 9.26222	-0.73695	
C	10.10186	 4.67356	-0.80895	
C	 5.52009	-3.54019	-0.88611	
C	-2.69891	 1.01923	-0.80796	
C	 8.15256	 7.86683	-0.76383	
C	 9.20087	 6.97893	-0.96684	
C	10.54047	 2.24905	-1.09208	
C	10.12362	 0.93273	-0.93453	
C	 4.32795	 9.71142	-0.90970	
C	 5.63551	 9.27926	-0.73168	
C	-0.38231	 8.34085	-1.02925	
C	-1.27587	 7.28515	-0.88158	
C	-2.68410	 4.76160	-0.90321	
C	-3.11237	 3.44878	-1.07099	
C	-1.80266	-1.28114	-1.00449	
C	-0.74868	-2.16842	-0.83037	
C	 3.08622	-3.98648	-1.06497	
C	 1.77786	-3.56531	-0.86465	
C	 8.71564	-1.59014	-0.95929	
C	 7.81575	-2.63362	-1.14014	
C	-3.07919	 5.86422	-1.75634	
C	-2.41554	 7.05365	-1.74601	
C	 6.75102	 9.72603	-1.54193	
C	 7.93772	 9.05983	-1.55767	
C	10.52205	-0.15595	-1.80474	
C	 9.85862	-1.34493	-1.81632	
C	 0.65461	-4.00068	-1.67014	
C	-0.53654	-3.34236	-1.65337	
H	 8.73752	 9.38631	-2.22788	
H	 6.59999	10.58597	-2.20004	
H	 4.11922	10.48065	-1.65842	
H	 1.71049	 9.99089	-1.52981	
H	-0.57154	 9.09174	-1.80147	
H	-2.70298	 7.84304	-2.44568	
H	-3.89648	 5.70360	-2.46458	
H	-3.84523	 3.22560	-1.85143	
H	-3.41277	 0.80819	-1.60875	
H	-2.56141	-1.49879	-1.76128	
H	-1.34354	-3.65892	-2.31966	
H	 0.80128	-4.84436	-2.34994	
H	 3.29061	-4.73830	-1.83241	
H	 5.70934	-4.24909	-1.69685	
H	 8.00373	-3.36602	-1.93023	
H	10.14593	-2.12163	-2.53018	
H	11.33951	 0.01784	-2.50975	
H	11.26875	 2.48585	-1.87278	
H	10.81016	 4.89569	-1.61182	
H	 9.95302	 7.20981	-1.72635	
H	 2.22565	 3.63597	 3.79250	
H	 3.27332	 3.03156	 4.81974	
Co	 3.94338	 2.67418	 3.30530	
111
charge=0, mult=4, Total Energy=-4809.98453 Ha
C	-0.90207	 0.25254	 0.65530	
C	-0.74304	 1.56442	 1.21221	
C	-1.55159	 2.60438	 0.65859	
C	 0.40112	 1.88733	 2.07193	
C	-1.22965	 3.94983	 0.93490	
C	-0.17236	 4.19256	 1.81512	
C	 0.64240	 3.22495	 2.36894	
C	 0.51358	 5.41623	 1.83448	
C	 0.16259	 6.45826	 0.96977	
C	 0.07179	-0.73368	 0.93368	
C	 1.11806	-0.39167	 1.80000	
C	 1.38417	 0.89611	 2.28405	
C	 1.75116	 5.22606	 2.41985	
C	 6.11447	 4.78030	 2.37963	
C	 4.11894	 5.89884	 2.42506	
C	 6.70629	 2.40967	 2.29130	
C	 6.30025	 6.03232	 1.82715	
C	 7.02320	 3.76968	 2.08267	
C	 5.07317	 6.71222	 1.84327	
C	 7.61092	 1.45453	 1.80868	
C	 7.32936	 6.38249	 0.94954	
C	 8.16867	 4.09727	 1.22641	
C	 8.68346	 1.71433	 0.94592	
C	 8.31133	 5.40756	 0.67460	
C	 8.99471	 3.06546	 0.67029	
C	 3.29875	-0.16541	 2.24475	
C	 4.64771	-0.46555	 1.99265	
C	 2.33288	-1.06966	 1.78306	
C	 4.97471	-1.61206	 1.16219	
C	 5.63571	 0.50036	 2.24687	
C	 2.58777	-2.12938	 0.90711	
C	 6.29261	-1.76593	 0.61534	
C	 6.93393	 0.23930	 1.78844	
C	 7.27695	-0.79548	 0.91262	
C	 2.76683	 6.15610	 2.16246	
C	 1.13831	 7.44481	 0.71766	
C	 2.44414	 7.29579	 1.28357	
C	 4.82602	 7.78356	 0.97822	
C	 3.47810	 8.10984	 0.72197	
C	 3.93623	-2.43631	 0.61283	
Co	 3.72813	 2.75944	 2.65921	
N	 2.72739	 1.04332	 2.57369	
N	 5.48508	 1.82907	 2.57646	
N	 4.75001	 4.66457	 2.86634	
N	 1.86237	 3.84425	 2.85903	
C	-1.69217	 5.04199	 0.14770	
C	-0.99989	 6.28648	 0.16613	
C	 0.85144	 8.42941	-0.29489	
C	 3.20727	 9.09900	-0.29055	
C	 5.90731	 8.24969	 0.17805	
C	 7.15055	 7.55522	 0.16265	
C	 9.28527	 5.70235	-0.34800	
C	 9.96482	 3.34221	-0.35232	
C	 9.14518	 0.63840	 0.13744	
C	 8.44698	-0.61383	 0.12145	
C	 6.57461	-2.72555	-0.41566	
C	 4.20376	-3.40012	-0.41812	
C	 1.49921	-2.58968	 0.11264	
C	 0.24694	-1.89141	 0.12539	
C	-1.86989	-0.02148	-0.37023	
C	-2.53244	 2.34362	-0.36659	
C	 1.88121	 9.28832	-0.72028	
C	10.13794	 4.67655	-0.78771	
C	 5.53502	-3.57382	-0.86171	
C	-2.71740	 1.02299	-0.80742	
C	 8.15886	 7.86976	-0.80363	
C	 9.21785	 6.98027	-0.99292	
C	10.58388	 2.23958	-1.01343	
C	10.15739	 0.91969	-0.83584	
C	 4.31969	 9.71935	-0.94203	
C	 5.63373	 9.28263	-0.77574	
C	-0.41892	 8.37212	-0.95059	
C	-1.30751	 7.30961	-0.78775	
C	-2.71269	 4.77990	-0.82143	
C	-3.14556	 3.46646	-1.01229	
C	-1.81492	-1.28473	-1.03162	
C	-0.75913	-2.18371	-0.85091	
C	 3.08983	-4.01391	-1.07052	
C	 1.76984	-3.59031	-0.87232	
C	 8.74555	-1.60626	-0.86370	
C	 7.84617	-2.66045	-1.06537	
C	-3.13362	 5.89959	-1.63638	
C	-2.47157	 7.09202	-1.62007	
C	 6.74057	 9.71031	-1.60475	
C	 7.93070	 9.04411	-1.61827	
C	10.57493	-0.18025	-1.67727	
C	 9.90894	-1.37129	-1.69042	
C	 0.65876	-4.00177	-1.70208	
C	-0.53397	-3.33876	-1.69185	
H	 8.72083	 9.36016	-2.30511	
H	 6.58480	10.55506	-2.28152	
H	 4.10947	10.47937	-1.70003	
H	 1.67523	10.01864	-1.50754	
H	-0.63732	 9.12951	-1.70888	
H	-2.78159	 7.89325	-2.29666	
H	-3.96978	 5.75382	-2.32599	
H	-3.89785	 3.26698	-1.78088	
H	-3.43782	 0.82328	-1.60559	
H	-2.55890	-1.49454	-1.80547	
H	-1.32675	-3.63939	-2.38264	
H	 0.81164	-4.82883	-2.40130	
H	 3.29261	-4.75306	-1.85098	
H	 5.73850	-4.28622	-1.66610	
H	 8.06430	-3.39476	-1.84626	
H	10.21529	-2.15472	-2.38945	
H	11.40870	-0.01844	-2.36630	
H	11.32932	 2.45316	-1.78487	
H	10.85769	 4.88594	-1.58399	
H	 9.96421	 7.20651	-1.75984	
H	 1.91656	 3.77869	 3.88572	
H	 4.73401	 4.57879	 3.89281	
111
charge=0, mult=4, Total Energy=-4809.98465 Ha
C	-0.92342	 0.26552	 0.66433	
C	-0.76719	 1.58345	 1.20546	
C	-1.57538	 2.61692	 0.63721	
C	 0.37386	 1.91620	 2.06417	
C	-1.26172	 3.96609	 0.90670	
C	-0.21916	 4.21743	 1.80170	
C	 0.59925	 3.25393	 2.36059	
C	 0.46373	 5.44286	 1.81409	
C	 0.13409	 6.47509	 0.93191	
C	 0.05101	-0.71458	 0.95636	
C	 1.10206	-0.35899	 1.81237	
C	 1.36674	 0.93193	 2.28391	
C	 1.70682	 5.24938	 2.38532	
C	 6.00110	 4.74860	 2.33285	
C	 4.08540	 5.81915	 2.34214	
C	 6.76749	 2.42277	 2.36277	
C	 6.26124	 6.04375	 1.86575	
C	 6.99536	 3.77191	 2.09579	
C	 5.04664	 6.72180	 1.87175	
C	 7.58398	 1.47205	 1.78796	
C	 7.31305	 6.41365	 1.01944	
C	 8.13450	 4.11670	 1.24246	
C	 8.63203	 1.73811	 0.90129	
C	 8.29079	 5.44269	 0.71908	
C	 8.94590	 3.09203	 0.65702	
C	 3.28068	-0.13765	 2.27816	
C	 4.63646	-0.46879	 2.05141	
C	 2.31674	-1.03810	 1.80829	
C	 4.94817	-1.61010	 1.19012	
C	 5.65811	 0.42938	 2.34199	
C	 2.56178	-2.11755	 0.94995	
C	 6.25019	-1.75210	 0.61332	
C	 6.90271	 0.24284	 1.77770	
C	 7.23346	-0.77527	 0.87881	
C	 2.72967	 6.15098	 2.11373	
C	 1.11855	 7.45574	 0.68500	
C	 2.41849	 7.30466	 1.26306	
C	 4.80335	 7.81415	 1.02942	
C	 3.46023	 8.13547	 0.73650	
C	 3.90466	-2.43381	 0.65209	
N	 2.70782	 1.08243	 2.58229	
N	 5.54594	 1.79272	 2.82546	
N	 4.66187	 4.59869	 2.65232	
N	 1.81843	 3.87806	 2.84539	
C	-1.70871	 5.04990	 0.09807	
C	-1.01475	 6.29486	 0.11034	
C	 0.84753	 8.43590	-0.33697	
C	 3.20210	 9.12481	-0.27415	
C	 5.89663	 8.29745	 0.25670	
C	 7.14474	 7.60371	 0.25287	
C	 9.26587	 5.74853	-0.29337	
C	 9.91883	 3.38032	-0.36696	
C	 9.08276	 0.66886	 0.07764	
C	 8.38644	-0.58432	 0.06627	
C	 6.52461	-2.71798	-0.42200	
C	 4.16449	-3.40936	-0.37141	
C	 1.46764	-2.58896	 0.16907	
C	 0.21926	-1.88908	 0.17165	
C	-1.89249	-0.02169	-0.35713	
C	-2.54522	 2.34549	-0.39532	
C	 1.88328	 9.29969	-0.74009	
C	10.11008	 4.72504	-0.76285	
C	 5.48486	-3.58171	-0.83494	
C	-2.73182	 1.01666	-0.81639	
C	 8.16171	 7.93211	-0.70145	
C	 9.21588	 7.04129	-0.90699	
C	10.51675	 2.28504	-1.05236	
C	10.08100	 0.95781	-0.89850	
C	 4.32167	 9.76321	-0.89485	
C	 5.63471	 9.33764	-0.69571	
C	-0.40883	 8.36819	-1.01859	
C	-1.30184	 7.30557	-0.86238	
C	-2.71139	 4.77597	-0.88617	
C	-3.14496	 3.45980	-1.06464	
C	-1.84342	-1.30044	-0.99272	
C	-0.79307	-2.19862	-0.79440	
C	 3.04472	-4.03787	-1.00082	
C	 1.72979	-3.61156	-0.79806	
C	 8.67410	-1.57132	-0.92087	
C	 7.77695	-2.64006	-1.09683	
C	-3.11304	 5.88428	-1.72551	
C	-2.44871	 7.07628	-1.71440	
C	 6.75524	 9.78366	-1.49634	
C	 7.94668	 9.12113	-1.49878	
C	10.47857	-0.12915	-1.76093	
C	 9.81385	-1.32421	-1.77144	
C	 0.61203	-4.04129	-1.61080	
C	-0.57762	-3.37501	-1.60916	
H	 8.74797	 9.44864	-2.16722	
H	 6.60832	10.63799	-2.16314	
H	 4.12381	10.52704	-1.65241	
H	 1.69107	10.02896	-1.53199	
H	-0.61411	 9.11825	-1.78788	
H	-2.74467	 7.86718	-2.40923	
H	-3.93569	 5.73013	-2.42941	
H	-3.88565	 3.25117	-1.84202	
H	-3.44752	 0.80653	-1.61609	
H	-2.58980	-1.52350	-1.76051	
H	-1.37614	-3.68914	-2.28721	
H	 0.75951	-4.88533	-2.29050	
H	 3.24151	-4.79059	-1.76968	
H	 5.67862	-4.30153	-1.63497	
H	 7.98519	-3.37385	-1.88080	
H	10.10714	-2.09896	-2.48541	
H	11.29644	 0.03994	-2.46701	
H	11.25611	 2.50568	-1.82773	
H	10.83042	 4.94805	-1.55472	
H	 9.96648	 7.27926	-1.66620	
H	 1.86857	 3.83635	 3.87379	
H	 5.48358	 1.81632	 3.85389	
Co	 3.68153	 2.83956	 2.65264	
109
charge=0, mult=4, Total Energy=-4808.85198 Ha
C	-0.89027	 0.26566	 0.66150	
C	-0.73476	 1.56852	 1.23385	
C	-1.55551	 2.60502	 0.68495	
C	 0.41457	 1.88666	 2.09752	
C	-1.24672	 3.95744	 0.97429	
C	-0.19649	 4.20922	 1.85634	
C	 0.69957	 3.24235	 2.35833	
C	 0.48060	 5.41907	 1.86742	
C	 0.14968	 6.45769	 0.99871	
C	 0.08556	-0.72690	 0.92742	
C	 1.11621	-0.40452	 1.80973	
C	 1.37251	 0.87965	 2.33399	
C	 1.77045	 5.15543	 2.37786	
C	 6.05441	 4.76196	 2.36453	
C	 4.13736	 5.82619	 2.37978	
C	 6.72779	 2.39958	 2.34352	
C	 6.30952	 6.05604	 1.86467	
C	 7.01208	 3.75994	 2.10738	
C	 5.09743	 6.72901	 1.87293	
C	 7.62267	 1.44250	 1.82094	
C	 7.33808	 6.39536	 0.98632	
C	 8.15943	 4.09466	 1.24736	
C	 8.67078	 1.71116	 0.94131	
C	 8.31335	 5.40814	 0.69930	
C	 8.97905	 3.06889	 0.67714	
C	 3.28966	-0.18441	 2.32423	
C	 4.64893	-0.46670	 2.07247	
C	 2.32840	-1.07735	 1.80209	
C	 4.97443	-1.60853	 1.20025	
C	 5.65675	 0.48674	 2.32908	
C	 2.58809	-2.11923	 0.91338	
C	 6.28226	-1.76059	 0.63749	
C	 6.94536	 0.23279	 1.81033	
C	 7.27402	-0.78880	 0.92082	
C	 2.77758	 6.11358	 2.13715	
C	 1.14066	 7.43490	 0.73183	
C	 2.44991	 7.27205	 1.28819	
C	 4.83561	 7.78792	 1.00520	
C	 3.47970	 8.09897	 0.73524	
C	 3.94334	-2.42476	 0.63400	
N	 2.69424	 0.99812	 2.69567	
N	 5.54067	 1.80515	 2.70177	
N	 4.73336	 4.63635	 2.72633	
N	 1.88765	 3.83007	 2.72465	
C	-1.69922	 5.04009	 0.17403	
C	-1.00345	 6.28623	 0.18652	
C	 0.85916	 8.40348	-0.28812	
C	 3.21291	 9.07199	-0.28437	
C	 5.90894	 8.24925	 0.19652	
C	 7.15594	 7.55504	 0.18685	
C	 9.26834	 5.69787	-0.33136	
C	 9.93817	 3.34372	-0.35373	
C	 9.12121	 0.64414	 0.11921	
C	 8.42521	-0.60183	 0.10929	
C	 6.56120	-2.70918	-0.40177	
C	 4.20759	-3.37790	-0.40490	
C	 1.51277	-2.56514	 0.09868	
C	 0.26569	-1.87107	 0.10546	
C	-1.84780	-0.00438	-0.37214	
C	-2.51710	 2.34993	-0.34870	
C	 1.89094	 9.25127	-0.72995	
C	10.11047	 4.66933	-0.79175	
C	 5.52838	-3.54838	-0.85728	
C	-2.69074	 1.03281	-0.81115	
C	 8.15794	 7.86420	-0.79572	
C	 9.20605	 6.97284	-0.98869	
C	10.55282	 2.23908	-1.03439	
C	10.13077	 0.92636	-0.86386	
C	 4.32220	 9.69528	-0.94941	
C	 5.63375	 9.27112	-0.77548	
C	-0.41021	 8.35073	-0.95699	
C	-1.30353	 7.30054	-0.78597	
C	-2.71093	 4.77665	-0.81201	
C	-3.13320	 3.46737	-1.00683	
C	-1.78740	-1.26666	-1.05364	
C	-0.73877	-2.16145	-0.88039	
C	 3.09675	-3.98845	-1.07905	
C	 1.78562	-3.56800	-0.89359	
C	 8.72287	-1.59716	-0.88334	
C	 7.82888	-2.64357	-1.07267	
C	-3.13040	 5.89419	-1.63472	
C	-2.46760	 7.08318	-1.62219	
C	 6.74071	 9.69905	-1.60813	
C	 7.92973	 9.03622	-1.61777	
C	10.54812	-0.17511	-1.70902	
C	 9.88502	-1.36397	-1.71796	
C	 0.67664	-3.98006	-1.73150	
C	-0.51250	-3.31746	-1.72534	
H	 8.72124	 9.34798	-2.30473	
H	 6.58130	10.54067	-2.28777	
H	 4.10451	10.44759	-1.71282	
H	 1.68757	 9.97236	-1.52647	
H	-0.61819	 9.10525	-1.72090	
H	-2.77254	 7.88358	-2.30187	
H	-3.96510	 5.74381	-2.32486	
H	-3.87705	 3.25941	-1.78117	
H	-3.40282	 0.83848	-1.61798	
H	-2.53338	-1.46700	-1.82790	
H	-1.30569	-3.61614	-2.41615	
H	 0.83441	-4.80841	-2.42763	
H	 3.31264	-4.72565	-1.85756	
H	 5.72984	-4.25400	-1.66801	
H	 8.03482	-3.38301	-1.85173	
H	10.18811	-2.15120	-2.41364	
H	11.38127	-0.01150	-2.39804	
H	11.29487	 2.46192	-1.80628	
H	10.82055	 4.87885	-1.59654	
H	 9.95006	 7.18797	-1.76087	
Co	 3.71303	 2.81706	 2.97159	
111
charge=2, mult=2, Total Energy=-4809.62309 Ha
C	-4.40674	-2.75408	-0.08301	
C	-4.25399	-1.47068	 0.51192	
C	-5.13958	-0.43696	 0.06288	
C	-3.05010	-1.14303	 1.27785	
C	-4.84738	 0.90820	 0.38842	
C	-3.73748	 1.15573	 1.20082	
C	-2.76812	 0.19680	 1.56331	
C	-3.09825	 2.37839	 1.21564	
C	-3.51972	 3.44671	 0.41922	
C	-3.38741	-3.72369	 0.09207	
C	-2.30746	-3.39280	 0.90563	
C	-2.04222	-2.10691	 1.41344	
C	-1.76150	 2.12218	 1.58648	
C	 2.47281	 1.84490	 1.31881	
C	 0.54509	 2.84745	 1.47926	
C	 3.19782	-0.45897	 1.16876	
C	 2.68286	 3.17474	 0.90649	
C	 3.45073	 0.90314	 0.97469	
C	 1.45529	 3.81333	 1.00910	
C	 4.11184	-1.37496	 0.60683	
C	 3.65867	 3.58495	 0.00246	
C	 4.55572	 1.30651	 0.10367	
C	 5.11751	-1.04797	-0.30690	
C	 4.64299	 2.64057	-0.38394	
C	 5.37483	 0.32317	-0.54183	
C	-0.11483	-3.10917	 1.24691	
C	 1.22126	-3.36492	 0.91067	
C	-1.07978	-4.03109	 0.79929	
C	 1.53192	-4.48008	 0.01440	
C	 2.19169	-2.38432	 1.13875	
C	-0.84839	-5.04351	-0.12779	
C	 2.81440	-4.57443	-0.61880	
C	 3.47258	-2.59753	 0.58723	
C	 3.79023	-3.58697	-0.34722	
C	-0.81998	 3.12505	 1.33231	
C	-2.57865	 4.46069	 0.12337	
C	-1.23006	 4.31626	 0.58693	
C	 1.11932	 4.90552	 0.21400	
C	-0.25683	 5.18849	 0.02403	
C	 0.49346	-5.30167	-0.50614	
Co	 0.24159	-0.14971	 1.79647	
N	-0.69691	-1.92577	 1.64006	
N	 2.01975	-1.07442	 1.51812	
N	 1.16285	 1.63511	 1.68449	
N	-1.55262	 0.78420	 1.82140	
C	-5.37993	 2.00237	-0.34194	
C	-4.71476	 3.27400	-0.32659	
C	-2.94804	 5.45272	-0.83961	
C	-0.60799	 6.19040	-0.94031	
C	 2.13250	 5.42808	-0.63482	
C	 3.40032	 4.76893	-0.74035	
C	 5.53177	 2.99805	-1.45139	
C	 6.26668	 0.66061	-1.60868	
C	 5.55285	-2.06815	-1.19223	
C	 4.88770	-3.33982	-1.21262	
C	 3.05990	-5.47258	-1.70558	
C	 0.72031	-6.20846	-1.59397	
C	-1.95918	-5.49136	-0.89243	
C	-3.22743	-4.83256	-0.78212	
C	-5.42135	-3.01766	-1.06178	
C	-6.15735	-0.68019	-0.91339	
C	-1.96090	 6.34611	-1.30944	
C	 6.37564	 2.01162	-2.00369	
C	 2.01906	-6.32397	-2.13405	
C	-6.32171	-1.98960	-1.41372	
C	 4.31848	 5.13905	-1.77053	
C	 5.39501	 4.27921	-2.06011	
C	 6.86822	-0.39056	-2.36850	
C	 6.48935	-1.72591	-2.22144	
C	 0.43301	 6.85890	-1.64720	
C	 1.77996	 6.45852	-1.55958	
C	-4.24503	 5.38819	-1.43837	
C	-5.10127	 4.30309	-1.24556	
C	-6.43840	 1.75145	-1.27465	
C	-6.84101	 0.43352	-1.49490	
C	-5.36597	-4.23606	-1.79813	
C	-4.26543	-5.11164	-1.72301	
C	-0.40196	-6.81220	-2.23109	
C	-1.72660	-6.42874	-1.94505	
C	 5.15452	-4.27816	-2.26211	
C	 4.27626	-5.34652	-2.44731	
C	-6.93439	 2.87744	-2.03580	
C	-6.30162	 4.08391	-2.02250	
C	 2.79538	 6.92815	-2.45973	
C	 4.00901	 6.29724	-2.56085	
C	 6.88128	-2.77335	-3.13917	
C	 6.25001	-3.98045	-3.15864	
C	-2.84537	-6.81796	-2.75631	
C	-4.05959	-6.18904	-2.64927	
H	 4.73648	 6.63413	-3.30328	
H	 2.56031	 7.76446	-3.12253	
H	 0.15827	 7.62948	-2.37233	
H	-2.22784	 7.09639	-2.05859	
H	-4.51979	 6.16092	-2.16104	
H	-6.66201	 4.89663	-2.65825	
H	-7.80212	 2.72322	-2.68216	
H	-7.62689	 0.23220	-2.22775	
H	-7.08442	-2.18226	-2.17316	
H	-6.14851	-4.43515	-2.53523	
H	-4.87340	-6.45905	-3.32665	
H	-2.69639	-7.58668	-3.51859	
H	-0.22112	-7.50982	-3.05341	
H	 2.19113	-7.00178	-2.97461	
H	 4.45756	-6.04810	-3.26589	
H	 6.52505	-4.72861	-3.90632	
H	 7.66268	-2.55426	-3.87122	
H	 7.55806	-0.11874	-3.17155	
H	 7.03998	 2.27713	-2.83038	
H	 6.08260	 4.54832	-2.86626	
H	 0.48176	-0.59785	 4.24423	
H	 0.47963	 0.16610	 4.27482	
111
charge=2, mult=2, Total Energy=-4809.61923 Ha
C	-0.89874	 0.25794	 0.68951	
C	-0.74504	 1.56730	 1.24248	
C	-1.55398	 2.60186	 0.68549	
C	 0.40529	 1.89700	 2.08799	
C	-1.23758	 3.94795	 0.95458	
C	-0.18199	 4.19609	 1.83626	
C	 0.64517	 3.23335	 2.37917	
C	 0.49928	 5.41904	 1.84697	
C	 0.16187	 6.45920	 0.97644	
C	 0.07964	-0.72186	 0.96885	
C	 1.12826	-0.37455	 1.82633	
C	 1.40352	 0.92361	 2.29485	
C	 1.74896	 5.21466	 2.39660	
C	 6.01659	 4.72423	 2.29696	
C	 4.11161	 5.78156	 2.33081	
C	 6.68742	 2.40994	 2.27188	
C	 6.28564	 6.03465	 1.86956	
C	 6.99097	 3.75388	 2.04379	
C	 5.07500	 6.70549	 1.88562	
C	 7.60551	 1.44760	 1.81463	
C	 7.33128	 6.39366	 1.01601	
C	 8.15678	 4.09686	 1.23792	
C	 8.66715	 1.71504	 0.94691	
C	 8.30925	 5.41579	 0.71494	
C	 8.97704	 3.07036	 0.67759	
C	 3.30541	-0.14102	 2.26077	
C	 4.64529	-0.45416	 2.00985	
C	 2.33570	-1.05153	 1.80991	
C	 4.97258	-1.61403	 1.18849	
C	 5.62731	 0.50821	 2.25633	
C	 2.58678	-2.11694	 0.94230	
C	 6.28097	-1.76385	 0.63434	
C	 6.93199	 0.23952	 1.80438	
C	 7.26910	-0.79184	 0.92445	
C	 2.76105	 6.12419	 2.12220	
C	 1.14188	 7.44024	 0.72766	
C	 2.44323	 7.28803	 1.29132	
C	 4.82611	 7.79287	 1.04252	
C	 3.48050	 8.11411	 0.75735	
C	 3.93497	-2.42995	 0.64662	
N	 2.74741	 1.07906	 2.57041	
N	 5.46749	 1.84148	 2.55644	
N	 4.68214	 4.55162	 2.58881	
N	 1.87231	 3.84405	 2.83565	
C	-1.68122	 5.02686	 0.14528	
C	-0.98283	 6.27966	 0.15612	
C	 0.86672	 8.41077	-0.29594	
C	 3.22374	 9.09371	-0.25639	
C	 5.90686	 8.26425	 0.24591	
C	 7.15738	 7.56466	 0.23214	
C	 9.26500	 5.71335	-0.30906	
C	 9.93166	 3.34795	-0.35209	
C	 9.11482	 0.65141	 0.11986	
C	 8.41546	-0.60192	 0.10846	
C	 6.55421	-2.70657	-0.40751	
C	 4.19213	-3.38490	-0.38902	
C	 1.50565	-2.57360	 0.14309	
C	 0.25331	-1.87744	 0.15678	
C	-1.85852	-0.02418	-0.33661	
C	-2.51663	 2.33966	-0.34886	
C	 1.90338	 9.27027	-0.71966	
C	10.10180	 4.68121	-0.78302	
C	 5.51288	-3.54678	-0.85685	
C	-2.69944	 1.01231	-0.79227	
C	 8.15610	 7.88413	-0.74584	
C	 9.20624	 6.98845	-0.95483	
C	10.53637	 2.25161	-1.04448	
C	10.11110	 0.93347	-0.87219	
C	 4.33024	 9.72133	-0.90598	
C	 5.64596	 9.29071	-0.71879	
C	-0.37526	 8.34167	-0.98730	
C	-1.27354	 7.27293	-0.82556	
C	-2.67140	 4.76483	-0.84757	
C	-3.10666	 3.44090	-1.02994	
C	-1.80493	-1.28573	-1.00412	
C	-0.74883	-2.18122	-0.82070	
C	 3.08235	-3.99671	-1.05204	
C	 1.76672	-3.57664	-0.84794	
C	 8.70668	-1.58334	-0.89541	
C	 7.80948	-2.63429	-1.09043	
C	-3.06588	 5.85358	-1.70492	
C	-2.40072	 7.04749	-1.69428	
C	 6.74810	 9.72353	-1.54772	
C	 7.93671	 9.05687	-1.56131	
C	10.51747	-0.15576	-1.73339	
C	 9.85377	-1.34534	-1.74428	
C	 0.66062	-3.99407	-1.67897	
C	-0.53140	-3.33369	-1.66516	
H	 8.72923	 9.36701	-2.24698	
H	 6.58730	10.56733	-2.22347	
H	 4.12237	10.48037	-1.66476	
H	 1.70444	10.00084	-1.50832	
H	-0.57971	 9.08761	-1.76013	
H	-2.67995	 7.83429	-2.39920	
H	-3.87610	 5.68668	-2.41896	
H	-3.84305	 3.23190	-1.81071	
H	-3.41924	 0.80823	-1.58946	
H	-2.55270	-1.49686	-1.77307	
H	-1.32861	-3.63029	-2.35129	
H	 0.81926	-4.82012	-2.37690	
H	 3.28823	-4.73574	-1.83107	
H	 5.70978	-4.25600	-1.66554	
H	 8.01295	-3.36611	-1.87679	
H	10.14443	-2.12611	-2.45168	
H	11.33956	 0.01675	-2.43276	
H	11.27303	 2.47424	-1.82106	
H	10.81521	 4.89696	-1.58316	
H	 9.94897	 7.21355	-1.72489	
H	 1.97588	 3.77558	 3.86060	
H	 3.85844	 2.72606	 4.08334	
Co	 3.76211	 2.78929	 2.68126	
111
charge=2, mult=2, Total Energy=-4809.67987 Ha
C	-0.89332	 0.25910	 0.66548	
C	-0.73799	 1.56525	 1.22673	
C	-1.54155	 2.60351	 0.66914	
C	 0.40595	 1.88886	 2.08835	
C	-1.21965	 3.94875	 0.94207	
C	-0.16648	 4.19395	 1.82664	
C	 0.64740	 3.22924	 2.38340	
C	 0.51595	 5.41807	 1.84898	
C	 0.16822	 6.46023	 0.98180	
C	 0.08033	-0.72846	 0.94104	
C	 1.12049	-0.39406	 1.81092	
C	 1.38866	 0.89943	 2.29793	
C	 1.75120	 5.22782	 2.43553	
C	 6.10803	 4.78088	 2.39258	
C	 4.11844	 5.89976	 2.43982	
C	 6.69977	 2.41051	 2.30469	
C	 6.29441	 6.02961	 1.83639	
C	 7.01847	 3.76835	 2.09852	
C	 5.07035	 6.71194	 1.85626	
C	 7.60962	 1.45137	 1.82042	
C	 7.32122	 6.37529	 0.95435	
C	 8.16453	 4.09505	 1.24097	
C	 8.67386	 1.71401	 0.95495	
C	 8.30379	 5.40092	 0.68423	
C	 8.98468	 3.06597	 0.68167	
C	 3.29865	-0.16205	 2.25790	
C	 4.64500	-0.45678	 2.00583	
C	 2.33115	-1.06838	 1.79265	
C	 4.97410	-1.60996	 1.17254	
C	 5.63297	 0.50406	 2.25975	
C	 2.58849	-2.12076	 0.91321	
C	 6.28489	-1.75923	 0.62423	
C	 6.93410	 0.24161	 1.79879	
C	 7.27183	-0.78848	 0.91995	
C	 2.76519	 6.16239	 2.18592	
C	 1.14068	 7.44829	 0.73695	
C	 2.44216	 7.30228	 1.30631	
C	 4.81997	 7.78119	 0.98818	
C	 3.47395	 8.11060	 0.73982	
C	 3.93946	-2.42633	 0.62108	
Co	 3.72601	 2.75857	 2.68555	
N	 2.72579	 1.04246	 2.59066	
N	 5.48537	 1.83036	 2.59252	
N	 4.75161	 4.67316	 2.88326	
N	 1.85666	 3.85178	 2.87733	
C	-1.67340	 5.03393	 0.14785	
C	-0.98297	 6.28329	 0.16859	
C	 0.85559	 8.42380	-0.28319	
C	 3.20593	 9.09097	-0.28025	
C	 5.89383	 8.23638	 0.17736	
C	 7.13796	 7.53669	 0.15948	
C	 9.26397	 5.69095	-0.34651	
C	 9.94487	 3.33840	-0.34734	
C	 9.12795	 0.64307	 0.13489	
C	 8.42964	-0.60315	 0.11739	
C	 6.56401	-2.70550	-0.41473	
C	 4.20299	-3.37718	-0.41772	
C	 1.50884	-2.57100	 0.10659	
C	 0.25984	-1.87741	 0.12049	
C	-1.84982	-0.01261	-0.36724	
C	-2.50849	 2.34635	-0.36397	
C	 1.88326	 9.27919	-0.71666	
C	10.11324	 4.66338	-0.79423	
C	 5.52609	-3.54073	-0.87324	
C	-2.68878	 1.02662	-0.81456	
C	 8.13615	 7.84842	-0.81930	
C	 9.19076	 6.95632	-1.00903	
C	10.56349	 2.23529	-1.01965	
C	10.14033	 0.92116	-0.84423	
C	 4.31191	 9.70042	-0.94808	
C	 5.62502	 9.26161	-0.78571	
C	-0.40436	 8.36096	-0.95388	
C	-1.29127	 7.29757	-0.79407	
C	-2.68405	 4.77496	-0.83372	
C	-3.11143	 3.46156	-1.02578	
C	-1.79349	-1.27542	-1.04113	
C	-0.74398	-2.17163	-0.86254	
C	 3.09135	-3.98805	-1.08643	
C	 1.77825	-3.57133	-0.88875	
C	 8.73013	-1.59500	-0.87740	
C	 7.83277	-2.63920	-1.07967	
C	-3.10309	 5.88711	-1.65881	
C	-2.44523	 7.07955	-1.63933	
C	 6.72311	 9.68265	-1.62873	
C	 7.90987	 9.01449	-1.64522	
C	10.56150	-0.17742	-1.68887	
C	 9.89596	-1.36482	-1.70481	
C	 0.66804	-3.98713	-1.72028	
C	-0.52234	-3.32689	-1.70741	
H	 8.69855	 9.31913	-2.33780	
H	 6.56002	10.52220	-2.30931	
H	 4.09760	10.45639	-1.70841	
H	 1.67787	10.00655	-1.50631	
H	-0.61785	 9.11682	-1.71450	
H	-2.74729	 7.88068	-2.31860	
H	-3.93218	 5.73253	-2.35408	
H	-3.85624	 3.25701	-1.79984	
H	-3.40448	 0.82851	-1.61689	
H	-2.53989	-1.47962	-1.81349	
H	-1.31923	-3.62553	-2.39332	
H	 0.82511	-4.81470	-2.41701	
H	 3.30209	-4.72461	-1.86658	
H	 5.72795	-4.24686	-1.68331	
H	 8.04364	-3.37525	-1.86021	
H	10.19979	-2.15138	-2.40035	
H	11.39806	-0.01184	-2.37271	
H	11.30889	 2.45486	-1.78878	
H	10.82855	 4.87114	-1.59445	
H	 9.93307	 7.17431	-1.78175	
H	 1.91908	 3.78116	 3.90517	
H	 4.73078	 4.57778	 3.91085	
111
charge=2, mult=2, Total Energy=-4809.67906 Ha
C	-0.91077	 0.26069	 0.67917	
C	-0.75740	 1.57335	 1.21998	
C	-1.55988	 2.60508	 0.64802	
C	 0.38780	 1.90687	 2.07475	
C	-1.24247	 3.95389	 0.91039	
C	-0.19616	 4.20596	 1.80205	
C	 0.62336	 3.24447	 2.35985	
C	 0.48430	 5.42852	 1.81239	
C	 0.15486	 6.46233	 0.93133	
C	 0.06471	-0.71953	 0.97169	
C	 1.10984	-0.36954	 1.83083	
C	 1.37865	 0.92854	 2.29725	
C	 1.72882	 5.23117	 2.37691	
C	 6.00062	 4.74008	 2.33395	
C	 4.09390	 5.80485	 2.33848	
C	 6.75661	 2.42429	 2.36517	
C	 6.27131	 6.04539	 1.88945	
C	 6.99300	 3.76592	 2.10113	
C	 5.06098	 6.72108	 1.89214	
C	 7.57825	 1.47145	 1.79594	
C	 7.31984	 6.40889	 1.04012	
C	 8.14166	 4.11274	 1.25651	
C	 8.62816	 1.73733	 0.91252	
C	 8.29673	 5.43351	 0.73632	
C	 8.94683	 3.09002	 0.67242	
C	 3.28549	-0.13650	 2.29270	
C	 4.63687	-0.46560	 2.06366	
C	 2.32016	-1.04539	 1.82785	
C	 4.95199	-1.61221	 1.20457	
C	 5.65044	 0.43809	 2.34675	
C	 2.56837	-2.11648	 0.96508	
C	 6.24917	-1.74975	 0.62677	
C	 6.89716	 0.24926	 1.78412	
C	 7.22998	-0.77068	 0.88835	
C	 2.74356	 6.13851	 2.11069	
C	 1.13655	 7.44541	 0.68877	
C	 2.43169	 7.29845	 1.26869	
C	 4.81613	 7.80585	 1.04575	
C	 3.47200	 8.12516	 0.74678	
C	 3.91368	-2.43067	 0.66589	
N	 2.71652	 1.08269	 2.59222	
N	 5.53432	 1.79888	 2.83118	
N	 4.66144	 4.58080	 2.62002	
N	 1.84356	 3.86313	 2.84031	
C	-1.67920	 5.02909	 0.09335	
C	-0.98310	 6.27822	 0.10361	
C	 0.87062	 8.41333	-0.34027	
C	 3.22038	 9.10544	-0.26983	
C	 5.90559	 8.28344	 0.26478	
C	 7.15105	 7.58851	 0.26211	
C	 9.25986	 5.73705	-0.28265	
C	 9.90745	 3.37535	-0.35834	
C	 9.06769	 0.67506	 0.08028	
C	 8.37123	-0.57379	 0.06814	
C	 6.51895	-2.70101	-0.41669	
C	 4.16924	-3.39441	-0.36548	
C	 1.48198	-2.58167	 0.17237	
C	 0.23650	-1.88678	 0.17583	
C	-1.86985	-0.02688	-0.34821	
C	-2.51646	 2.33585	-0.39078	
C	 1.90869	 9.27373	-0.74901	
C	10.09211	 4.71113	-0.76561	
C	 5.48255	-3.55493	-0.84269	
C	-2.69987	 1.00647	-0.81873	
C	 8.16634	 7.91775	-0.70013	
C	 9.21231	 7.02630	-0.90782	
C	10.49730	 2.27991	-1.06071	
C	10.06434	 0.96136	-0.90669	
C	 4.33996	 9.74419	-0.89731	
C	 5.64886	 9.32209	-0.69485	
C	-0.37380	 8.33871	-1.03869	
C	-1.26730	 7.27726	-0.88152	
C	-2.67150	 4.75797	-0.90226	
C	-3.10349	 3.44195	-1.07877	
C	-1.82010	-1.30618	-0.99327	
C	-0.77495	-2.20080	-0.79553	
C	 3.05228	-4.02310	-1.00745	
C	 1.74259	-3.60454	-0.80308	
C	 8.65924	-1.55716	-0.93145	
C	 7.76593	-2.61539	-1.10922	
C	-3.06723	 5.85661	-1.75632	
C	-2.40389	 7.04697	-1.74646	
C	 6.76920	 9.77113	-1.49548	
C	 7.95743	 9.10817	-1.49808	
C	10.46337	-0.12387	-1.77627	
C	 9.79949	-1.31394	-1.78798	
C	 0.62565	-4.04070	-1.61539	
C	-0.56275	-3.37812	-1.61178	
H	 8.76248	 9.43249	-2.16257	
H	 6.62023	10.62738	-2.15845	
H	 4.13909	10.50757	-1.65385	
H	 1.71887	 9.99923	-1.54456	
H	-0.57258	 9.08380	-1.81395	
H	-2.68912	 7.83578	-2.44712	
H	-3.88276	 5.69313	-2.46546	
H	-3.83685	 3.22853	-1.86131	
H	-3.41162	 0.79727	-1.62176	
H	-2.56919	-1.52572	-1.75877	
H	-1.36507	-3.69173	-2.28462	
H	 0.77761	-4.88575	-2.29192	
H	 3.25627	-4.77371	-1.77584	
H	 5.67535	-4.26781	-1.64886	
H	 7.96750	-3.34799	-1.89559	
H	10.08724	-2.09184	-2.49971	
H	11.28195	 0.05052	-2.47926	
H	11.23394	 2.50527	-1.83675	
H	10.80685	 4.93242	-1.56270	
H	 9.96454	 7.25814	-1.66656	
H	 1.88917	 3.82799	 3.87171	
H	 5.48506	 1.81674	 3.86282	
Co	 3.68880	 2.83108	 2.68237	
109
charge=2, mult=2, Total Energy=-4808.45427 Ha
C	-0.88896	 0.26238	 0.67483	
C	-0.73397	 1.56808	 1.23154	
C	-1.55491	 2.60723	 0.69741	
C	 0.43149	 1.89081	 2.04532	
C	-1.24261	 3.95349	 0.99522	
C	-0.16763	 4.19846	 1.85358	
C	 0.74692	 3.22756	 2.29475	
C	 0.50196	 5.41039	 1.87227	
C	 0.15234	 6.46509	 1.02541	
C	 0.08661	-0.72334	 0.94981	
C	 1.13395	-0.38281	 1.81026	
C	 1.40326	 0.91508	 2.27567	
C	 1.80487	 5.13530	 2.31463	
C	 6.02358	 4.72759	 2.29727	
C	 4.11761	 5.78853	 2.31752	
C	 6.68233	 2.41407	 2.27838	
C	 6.29370	 6.03173	 1.86460	
C	 6.99382	 3.75550	 2.04789	
C	 5.08420	 6.70851	 1.87688	
C	 7.59495	 1.45522	 1.82164	
C	 7.33893	 6.38953	 1.00673	
C	 8.15928	 4.09483	 1.24081	
C	 8.66729	 1.71641	 0.96215	
C	 8.31328	 5.41127	 0.70955	
C	 8.98019	 3.06605	 0.68754	
C	 3.30672	-0.15144	 2.26734	
C	 4.64473	-0.46177	 2.02630	
C	 2.34104	-1.06156	 1.81052	
C	 4.97597	-1.62216	 1.20428	
C	 5.61899	 0.50903	 2.27115	
C	 2.59373	-2.12622	 0.94193	
C	 6.28548	-1.76982	 0.65796	
C	 6.92199	 0.24338	 1.81606	
C	 7.26656	-0.79195	 0.94742	
C	 2.77768	 6.10733	 2.08660	
C	 1.13292	 7.44601	 0.75131	
C	 2.44509	 7.28425	 1.28988	
C	 4.82879	 7.78728	 1.03087	
C	 3.47864	 8.10865	 0.75436	
C	 3.94217	-2.43927	 0.65514	
N	 2.73914	 1.07374	 2.57622	
N	 5.45593	 1.84310	 2.57681	
N	 4.68061	 4.56210	 2.59506	
N	 1.96888	 3.78879	 2.59494	
C	-1.70113	 5.03969	 0.20300	
C	-1.00398	 6.29408	 0.21714	
C	 0.85059	 8.41296	-0.26684	
C	 3.21461	 9.08241	-0.26129	
C	 5.90659	 8.25244	 0.22534	
C	 7.15858	 7.55484	 0.21442	
C	 9.27031	 5.70382	-0.31892	
C	 9.94293	 3.33938	-0.34074	
C	 9.12214	 0.64563	 0.14700	
C	 8.42309	-0.60561	 0.13822	
C	 6.56679	-2.71675	-0.37843	
C	 4.20492	-3.39088	-0.38252	
C	 1.51658	-2.57356	 0.12984	
C	 0.26411	-1.87282	 0.13466	
C	-1.84794	-0.01010	-0.35623	
C	-2.52001	 2.35377	-0.33274	
C	 1.88932	 9.26053	-0.71168	
C	10.11412	 4.67015	-0.78000	
C	 5.53097	-3.55679	-0.83873	
C	-2.69265	 1.03191	-0.79703	
C	 8.14987	 7.86561	-0.77216	
C	 9.20583	 6.96999	-0.97451	
C	10.55110	 2.24127	-1.01936	
C	10.12345	 0.92082	-0.84032	
C	 4.31898	 9.69721	-0.92797	
C	 5.63823	 9.26750	-0.74750	
C	-0.40791	 8.35606	-0.93857	
C	-1.30512	 7.29646	-0.75907	
C	-2.70290	 4.78249	-0.78652	
C	-3.12892	 3.46414	-0.98999	
C	-1.78440	-1.26197	-1.03747	
C	-0.72795	-2.16263	-0.85556	
C	 3.10191	-3.99212	-1.06035	
C	 1.78257	-3.56573	-0.86692	
C	 8.72290	-1.59106	-0.85543	
C	 7.82514	-2.64556	-1.05192	
C	-3.11544	 5.88592	-1.62091	
C	-2.45240	 7.07839	-1.60800	
C	 6.73125	 9.68882	-1.59213	
C	 7.92243	 9.02387	-1.60331	
C	10.53339	-0.16811	-1.69496	
C	 9.86934	-1.35971	-1.70247	
C	 0.68820	-3.96707	-1.71890	
C	-0.50299	-3.30185	-1.71309	
H	 8.70873	 9.32453	-2.30019	
H	 6.56390	10.52111	-2.28044	
H	 4.10773	10.44919	-1.69315	
H	 1.68567	 9.98728	-1.50286	
H	-0.62035	 9.10474	-1.70647	
H	-2.74561	 7.87345	-2.29805	
H	-3.93860	 5.72703	-2.32211	
H	-3.87100	 3.26264	-1.76729	
H	-3.41168	 0.83543	-1.59700	
H	-2.52459	-1.46655	-1.81570	
H	-1.29063	-3.58622	-2.41525	
H	 0.85391	-4.78339	-2.42649	
H	 3.31197	-4.72598	-1.84312	
H	 5.73526	-4.26689	-1.64475	
H	 8.03607	-3.38025	-1.83376	
H	10.16020	-2.14315	-2.40664	
H	11.35569	 0.00257	-2.39441	
H	11.29178	 2.45690	-1.79405	
H	10.83064	 4.88124	-1.57840	
H	 9.94440	 7.19064	-1.74977	
Co	 3.71186	 2.81653	 2.70554	
111
charge=2, mult=4, Total Energy=-4809.62421 Ha
C	-4.40268	-2.75021	-0.08322	
C	-4.25087	-1.46804	 0.51188	
C	-5.13816	-0.43427	 0.06489	
C	-3.04551	-1.14002	 1.27596	
C	-4.84536	 0.90950	 0.39116	
C	-3.73338	 1.15682	 1.20145	
C	-2.76285	 0.19779	 1.56061	
C	-3.09447	 2.37912	 1.21641	
C	-3.51758	 3.44875	 0.42197	
C	-3.38143	-3.71901	 0.09117	
C	-2.30018	-3.38566	 0.90012	
C	-2.03529	-2.09963	 1.40647	
C	-1.75687	 2.12242	 1.58435	
C	 2.47607	 1.83968	 1.31231	
C	 0.54595	 2.84321	 1.47369	
C	 3.20345	-0.45937	 1.16687	
C	 2.68476	 3.16878	 0.89954	
C	 3.45632	 0.90062	 0.97207	
C	 1.45596	 3.80791	 1.00271	
C	 4.11693	-1.37546	 0.60407	
C	 3.66077	 3.58090	-0.00185	
C	 4.56100	 1.30436	 0.09976	
C	 5.12311	-1.04864	-0.30993	
C	 4.64651	 2.63702	-0.38873	
C	 5.38072	 0.32101	-0.54576	
C	-0.10613	-3.10391	 1.23989	
C	 1.22826	-3.36414	 0.90835	
C	-1.07192	-4.02488	 0.79378	
C	 1.53828	-4.48011	 0.01207	
C	 2.19741	-2.38453	 1.13724	
C	-0.84232	-5.03980	-0.12942	
C	 2.82112	-4.57541	-0.62104	
C	 3.47796	-2.59791	 0.58520	
C	 3.79557	-3.58811	-0.34930	
C	-0.81750	 3.12449	 1.33112	
C	-2.57801	 4.46218	 0.12501	
C	-1.22832	 4.31660	 0.58659	
C	 1.12093	 4.90168	 0.21128	
C	-0.25588	 5.18683	 0.02263	
C	 0.49961	-5.29990	-0.50828	
Co	 0.24736	-0.14983	 1.78526	
N	-0.68778	-1.91657	 1.62848	
N	 2.02486	-1.07463	 1.51771	
N	 1.16397	 1.62868	 1.67607	
N	-1.54642	 0.78405	 1.81666	
C	-5.37987	 2.00612	-0.33604	
C	-4.71573	 3.27582	-0.32085	
C	-2.94862	 5.45616	-0.83700	
C	-0.60827	 6.19063	-0.94047	
C	 2.13535	 5.42495	-0.63603	
C	 3.40176	 4.76647	-0.74222	
C	 5.53622	 2.99493	-1.45641	
C	 6.27351	 0.65902	-1.61321	
C	 5.55898	-2.07114	-1.19418	
C	 4.89502	-3.34081	-1.21393	
C	 3.06636	-5.47527	-1.70774	
C	 0.72634	-6.20885	-1.59553	
C	-1.95548	-5.48877	-0.89086	
C	-3.22182	-4.83064	-0.78026	
C	-5.42004	-3.01460	-1.06022	
C	-6.15839	-0.67805	-0.91000	
C	-1.96298	 6.34922	-1.30712	
C	 6.38290	 2.00856	-2.00828	
C	 2.02633	-6.32710	-2.13514	
C	-6.32373	-1.98689	-1.40975	
C	 4.31890	 5.13567	-1.77279	
C	 5.39721	 4.27467	-2.06315	
C	 6.87609	-0.39433	-2.37056	
C	 6.49733	-1.72889	-2.22257	
C	 0.43269	 6.85659	-1.64621	
C	 1.78176	 6.45484	-1.55997	
C	-4.24862	 5.39192	-1.43117	
C	-5.10422	 4.30729	-1.23724	
C	-6.44142	 1.75496	-1.26597	
C	-6.84403	 0.43758	-1.48690	
C	-5.36323	-4.23284	-1.79385	
C	-4.26094	-5.10939	-1.71939	
C	-0.39673	-6.81103	-2.22930	
C	-1.72293	-6.42655	-1.94255	
C	 5.16233	-4.28130	-2.26214	
C	 4.28455	-5.34948	-2.44728	
C	-6.94016	 2.88249	-2.02331	
C	-6.30751	 4.08903	-2.01020	
C	 2.79310	 6.92170	-2.46284	
C	 4.00835	 6.28963	-2.56511	
C	 6.89066	-2.77764	-3.13836	
C	 6.25934	-3.98468	-3.15727	
C	-2.83983	-6.81375	-2.75415	
C	-4.05560	-6.18387	-2.64635	
H	 4.73308	 6.62427	-3.31119	
H	 2.55673	 7.75528	-3.12857	
H	 0.15960	 7.62753	-2.37168	
H	-2.22976	 7.10044	-2.05523	
H	-4.52557	 6.16549	-2.15213	
H	-6.67046	 4.90273	-2.64327	
H	-7.81026	 2.72951	-2.66681	
H	-7.63190	 0.23755	-2.21798	
H	-7.08756	-2.18046	-2.16768	
H	-6.14550	-4.43407	-2.53072	
H	-4.86846	-6.45256	-3.32539	
H	-2.69132	-7.58049	-3.51851	
H	-0.21849	-7.50920	-3.05180	
H	 2.19762	-7.00576	-2.97503	
H	 4.46695	-6.05144	-3.26530	
H	 6.53554	-4.73374	-3.90365	
H	 7.67318	-2.55955	-3.86955	
H	 7.56674	-0.12361	-3.17332	
H	 7.04686	 2.27481	-2.83488	
H	 6.08304	 4.54534	-2.87035	
H	 0.56700	-0.49685	 4.23272	
H	 0.05022	 0.06175	 4.30881	
111
charge=2, mult=4, Total Energy=-4809.61081 Ha
C	-0.89496	 0.26894	 0.68197	
C	-0.74487	 1.57682	 1.24677	
C	-1.55292	 2.60641	 0.67063	
C	 0.38637	 1.90626	 2.12957	
C	-1.24496	 3.95573	 0.92892	
C	-0.22003	 4.21625	 1.83930	
C	 0.58807	 3.26059	 2.43661	
C	 0.45663	 5.44274	 1.85366	
C	 0.14494	 6.46528	 0.95608	
C	 0.08380	-0.71229	 0.95109	
C	 1.12547	-0.37025	 1.81462	
C	 1.38271	 0.91313	 2.33745	
C	 1.68747	 5.25698	 2.46205	
C	 6.01506	 4.72848	 2.34952	
C	 4.09464	 5.81400	 2.38646	
C	 6.74220	 2.37274	 2.34671	
C	 6.26904	 6.02511	 1.86742	
C	 6.99046	 3.73696	 2.09570	
C	 5.06120	 6.70713	 1.88785	
C	 7.64434	 1.41690	 1.83762	
C	 7.30818	 6.37687	 1.00557	
C	 8.13820	 4.08075	 1.25066	
C	 8.67550	 1.69815	 0.94297	
C	 8.28544	 5.39739	 0.71355	
C	 8.96414	 3.05934	 0.67829	
C	 3.30159	-0.16287	 2.30656	
C	 4.65690	-0.47395	 2.05790	
C	 2.33499	-1.04828	 1.79873	
C	 4.97538	-1.61532	 1.19631	
C	 5.68059	 0.45290	 2.32755	
C	 2.58750	-2.10527	 0.92328	
C	 6.28277	-1.76790	 0.63067	
C	 6.97314	 0.20193	 1.82781	
C	 7.28495	-0.80872	 0.91890	
C	 2.73105	 6.14796	 2.17688	
C	 1.12976	 7.44410	 0.72146	
C	 2.42518	 7.29358	 1.30787	
C	 4.81259	 7.78695	 1.03791	
C	 3.46636	 8.11150	 0.76216	
C	 3.93637	-2.42139	 0.63757	
N	 2.71631	 1.03306	 2.67189	
N	 5.55622	 1.77008	 2.67691	
N	 4.68269	 4.60500	 2.69530	
N	 1.75814	 3.91218	 2.92398	
C	-1.67943	 5.02636	 0.10418	
C	-0.98437	 6.27932	 0.11666	
C	 0.86303	 8.40851	-0.31017	
C	 3.21497	 9.09037	-0.25507	
C	 5.89177	 8.25288	 0.23662	
C	 7.13805	 7.54863	 0.22134	
C	 9.24228	 5.69939	-0.30933	
C	 9.91230	 3.34144	-0.35753	
C	 9.11464	 0.64256	 0.09956	
C	 8.41844	-0.61043	 0.08670	
C	 6.54886	-2.70302	-0.42127	
C	 4.19022	-3.37580	-0.40023	
C	 1.50833	-2.56081	 0.12158	
C	 0.25699	-1.86588	 0.13622	
C	-1.85436	-0.01763	-0.34434	
C	-2.50906	 2.34079	-0.36910	
C	 1.89916	 9.27018	-0.72603	
C	10.08271	 4.67328	-0.78536	
C	 5.50822	-3.54122	-0.87023	
C	-2.69610	 1.01340	-0.80540	
C	 8.13852	 7.87021	-0.75242	
C	 9.18785	 6.97314	-0.95603	
C	10.51823	 2.25310	-1.06235	
C	10.09896	 0.93327	-0.90098	
C	 4.32053	 9.71629	-0.90679	
C	 5.63534	 9.28225	-0.72478	
C	-0.36899	 8.33773	-1.02012	
C	-1.26649	 7.26815	-0.87151	
C	-2.66105	 4.75900	-0.89519	
C	-3.09538	 3.43486	-1.06576	
C	-1.80378	-1.27888	-1.01308	
C	-0.74736	-2.17362	-0.83652	
C	 3.08217	-3.98754	-1.06579	
C	 1.76713	-3.56700	-0.86607	
C	 8.69813	-1.58317	-0.92851	
C	 7.79825	-2.63107	-1.11646	
C	-3.04809	 5.84279	-1.76262	
C	-2.38413	 7.03718	-1.75156	
C	 6.73711	 9.71338	-1.55416	
C	 7.92405	 9.04363	-1.56747	
C	10.49844	-0.14840	-1.77516	
C	 9.83583	-1.33835	-1.78839	
C	 0.66032	-3.98687	-1.69501	
C	-0.53189	-3.32723	-1.68006	
H	 8.71835	 9.35198	-2.25186	
H	 6.57809	10.55826	-2.22896	
H	 4.11096	10.47625	-1.66418	
H	 1.70586	10.00058	-1.51621	
H	-0.56196	 9.08398	-1.79556	
H	-2.65764	 7.82062	-2.46245	
H	-3.85215	 5.67169	-2.48263	
H	-3.82732	 3.21576	-1.84790	
H	-3.41555	 0.80546	-1.60183	
H	-2.55599	-1.48805	-1.77820	
H	-1.33095	-3.62577	-2.36320	
H	 0.81829	-4.81482	-2.39086	
H	 3.29110	-4.72776	-1.84285	
H	 5.70231	-4.24856	-1.68119	
H	 7.99006	-3.36069	-1.90777	
H	10.11947	-2.11356	-2.50472	
H	11.31330	 0.03086	-2.48128	
H	11.24853	 2.48780	-1.84134	
H	10.79594	 4.89252	-1.58461	
H	 9.93482	 7.19568	-1.72269	
H	 1.95944	 3.79245	 3.92537	
H	 4.41339	 2.88607	 4.18132	
Co	 3.81132	 2.77978	 2.82508	
111
charge=2, mult=4, Total Energy=-4809.70251 Ha
C	-0.89566	 0.25413	 0.66840	
C	-0.73796	 1.55932	 1.23788	
C	-1.53447	 2.59804	 0.66663	
C	 0.39325	 1.87730	 2.12670	
C	-1.20961	 3.94390	 0.93006	
C	-0.16686	 4.19258	 1.82498	
C	 0.62838	 3.23008	 2.41886	
C	 0.51345	 5.41877	 1.84796	
C	 0.17535	 6.45248	 0.96922	
C	 0.07219	-0.74091	 0.93896	
C	 1.10098	-0.42115	 1.82398	
C	 1.35749	 0.86176	 2.35082	
C	 1.73701	 5.24382	 2.46995	
C	 6.13073	 4.80762	 2.43181	
C	 4.13219	 5.92923	 2.47597	
C	 6.73165	 2.41047	 2.34418	
C	 6.30475	 6.04459	 1.83934	
C	 7.03538	 3.77779	 2.13428	
C	 5.08033	 6.72705	 1.85848	
C	 7.61713	 1.45260	 1.81886	
C	 7.32314	 6.37817	 0.94395	
C	 8.16923	 4.09966	 1.25207	
C	 8.67498	 1.71685	 0.94807	
C	 8.30610	 5.40264	 0.68264	
C	 8.98582	 3.07004	 0.68383	
C	 3.27828	-0.19722	 2.30634	
C	 4.63816	-0.46153	 2.03826	
C	 2.31568	-1.09269	 1.80317	
C	 4.96606	-1.60121	 1.17579	
C	 5.64489	 0.49377	 2.29255	
C	 2.58029	-2.12579	 0.90614	
C	 6.27467	-1.74760	 0.61635	
C	 6.93381	 0.24363	 1.79307	
C	 7.26492	-0.77987	 0.90614	
C	 2.76728	 6.17243	 2.21523	
C	 1.14736	 7.44246	 0.73247	
C	 2.44654	 7.30024	 1.31196	
C	 4.82403	 7.78067	 0.97607	
C	 3.47645	 8.10721	 0.73490	
C	 3.93418	-2.41974	 0.61594	
Co	 3.74463	 2.72525	 2.75902	
N	 2.68265	 0.98061	 2.68248	
N	 5.53153	 1.81641	 2.66904	
N	 4.78834	 4.73531	 2.93755	
N	 1.80782	 3.88057	 2.93726	
C	-1.66102	 5.02592	 0.13062	
C	-0.97164	 6.27450	 0.15073	
C	 0.86139	 8.41653	-0.28908	
C	 3.20785	 9.08452	-0.28798	
C	 5.89398	 8.23155	 0.15771	
C	 7.13758	 7.53315	 0.14077	
C	 9.26461	 5.69074	-0.35081	
C	 9.94527	 3.34152	-0.34745	
C	 9.12374	 0.64867	 0.12239	
C	 8.42181	-0.59502	 0.10214	
C	 6.55499	-2.69302	-0.42423	
C	 4.19892	-3.36651	-0.42726	
C	 1.50447	-2.57203	 0.09138	
C	 0.25528	-1.88172	 0.10743	
C	-1.84880	-0.01415	-0.36902	
C	-2.50128	 2.34244	-0.36762	
C	 1.88595	 9.27422	-0.72284	
C	10.11609	 4.66504	-0.79534	
C	 5.52032	-3.53019	-0.88320	
C	-2.68661	 1.02407	-0.81681	
C	 8.13555	 7.84334	-0.83870	
C	 9.19133	 6.95255	-1.02094	
C	10.56169	 2.24044	-1.02418	
C	10.13613	 0.92618	-0.85559	
C	 4.31062	 9.69326	-0.96291	
C	 5.62365	 9.25480	-0.80673	
C	-0.39628	 8.35403	-0.96429	
C	-1.28155	 7.28940	-0.81024	
C	-2.67354	 4.76769	-0.84891	
C	-3.10301	 3.45507	-1.03459	
C	-1.79423	-1.27322	-1.05102	
C	-0.74558	-2.17049	-0.87978	
C	 3.09134	-3.97842	-1.10228	
C	 1.77728	-3.56567	-0.90917	
C	 8.72115	-1.58529	-0.89306	
C	 7.82172	-2.62824	-1.09192	
C	-3.09250	 5.87885	-1.67529	
C	-2.43478	 7.07131	-1.65639	
C	 6.72033	 9.67389	-1.65282	
C	 7.90754	 9.00656	-1.66845	
C	10.55397	-0.17020	-1.70429	
C	 9.88585	-1.35626	-1.72202	
C	 0.67023	-3.97809	-1.74658	
C	-0.52102	-3.31949	-1.73238	
H	 8.69569	 9.31025	-2.36206	
H	 6.55621	10.51190	-2.33509	
H	 4.09124	10.44801	-1.72300	
H	 1.67925	10.00153	-1.51217	
H	-0.60767	 9.11223	-1.72315	
H	-2.73710	 7.87256	-2.33542	
H	-3.92206	 5.72378	-2.36992	
H	-3.84880	 3.24699	-1.80673	
H	-3.40227	 0.82706	-1.61940	
H	-2.54112	-1.47003	-1.82482	
H	-1.31598	-3.61443	-2.42216	
H	 0.83045	-4.80104	-2.44806	
H	 3.30857	-4.71121	-1.88418	
H	 5.72300	-4.23575	-1.69350	
H	 8.02919	-3.36570	-1.87206	
H	10.18711	-2.14215	-2.41941	
H	11.39011	-0.00457	-2.38863	
H	11.30703	 2.46295	-1.79254	
H	10.83182	 4.87157	-1.59546	
H	 9.93551	 7.16624	-1.79304	
H	 1.89096	 3.80179	 3.96169	
H	 4.73973	 4.59612	 3.95629	
111
charge=2, mult=4, Total Energy=-4809.70473 Ha
C	-0.89592	 0.26803	 0.67167	
C	-0.74429	 1.57974	 1.22162	
C	-1.54486	 2.60906	 0.63596	
C	 0.38549	 1.91171	 2.10610	
C	-1.23613	 3.95993	 0.89447	
C	-0.21397	 4.22062	 1.80924	
C	 0.59057	 3.26386	 2.40539	
C	 0.46140	 5.44815	 1.82661	
C	 0.14966	 6.47078	 0.92777	
C	 0.07443	-0.71706	 0.96168	
C	 1.11241	-0.37416	 1.82987	
C	 1.37085	 0.91380	 2.33067	
C	 1.69147	 5.26641	 2.43477	
C	 6.00678	 4.75247	 2.36113	
C	 4.09163	 5.83732	 2.38186	
C	 6.78862	 2.40373	 2.40884	
C	 6.26849	 6.04954	 1.88668	
C	 6.99432	 3.75953	 2.12854	
C	 5.05968	 6.73369	 1.89883	
C	 7.59598	 1.45605	 1.80260	
C	 7.31044	 6.40665	 1.02923	
C	 8.12818	 4.10578	 1.25562	
C	 8.62176	 1.73104	 0.89588	
C	 8.28171	 5.42606	 0.72704	
C	 8.93168	 3.08565	 0.65870	
C	 3.28701	-0.17128	 2.34083	
C	 4.65043	-0.49078	 2.11503	
C	 2.32142	-1.05823	 1.83548	
C	 4.95876	-1.62427	 1.22887	
C	 5.68775	 0.40114	 2.40571	
C	 2.57177	-2.12362	 0.96839	
C	 6.25242	-1.75936	 0.63600	
C	 6.92020	 0.22861	 1.79919	
C	 7.23550	-0.77983	 0.88578	
C	 2.72942	 6.16217	 2.15960	
C	 1.13318	 7.45456	 0.69689	
C	 2.42467	 7.31006	 1.29172	
C	 4.81282	 7.81359	 1.04902	
C	 3.46672	 8.13320	 0.76030	
C	 3.91897	-2.43863	 0.67991	
N	 2.70378	 1.03401	 2.67277	
N	 5.60646	 1.74815	 2.89449	
N	 4.67192	 4.62504	 2.69007	
N	 1.77079	 3.91262	 2.90490	
C	-1.66768	 5.03123	 0.06932	
C	-0.97670	 6.28171	 0.08518	
C	 0.87135	 8.42009	-0.33607	
C	 3.21676	 9.11294	-0.25820	
C	 5.89940	 8.28595	 0.26079	
C	 7.14210	 7.58668	 0.25192	
C	 9.24185	 5.73058	-0.29541	
C	 9.88635	 3.37225	-0.37793	
C	 9.05646	 0.67258	 0.05623	
C	 8.36513	-0.57775	 0.05037	
C	 6.51818	-2.70802	-0.41153	
C	 4.17296	-3.40156	-0.35368	
C	 1.48868	-2.58301	 0.16770	
C	 0.24603	-1.88391	 0.16534	
C	-1.85181	-0.02022	-0.35955	
C	-2.49547	 2.33878	-0.40877	
C	 1.90704	 9.28355	-0.73982	
C	10.07278	 4.70691	-0.78322	
C	 5.48424	-3.56477	-0.83308	
C	-2.68079	 1.01064	-0.83479	
C	 8.15440	 7.91450	-0.71255	
C	 9.19696	 7.01929	-0.92092	
C	10.47475	 2.28069	-1.08825	
C	10.04554	 0.96167	-0.93729	
C	 4.33387	 9.75048	-0.89036	
C	 5.64311	 9.32577	-0.69626	
C	-0.36643	 8.34424	-1.04680	
C	-1.25697	 7.27997	-0.90167	
C	-2.65258	 4.75739	-0.93254	
C	-3.08098	 3.44083	-1.10523	
C	-1.80426	-1.29818	-1.00618	
C	-0.76213	-2.19616	-0.80866	
C	 3.05883	-4.02821	-1.00132	
C	 1.74897	-3.60655	-0.80577	
C	 8.64912	-1.56032	-0.95090	
C	 7.75854	-2.62138	-1.11643	
C	-3.04542	 5.85410	-1.79049	
C	-2.38583	 7.04636	-1.77591	
C	 6.76057	 9.77203	-1.50204	
C	 7.94688	 9.10541	-1.50969	
C	10.44173	-0.12183	-1.81039	
C	 9.78155	-1.31385	-1.81698	
C	 0.63562	-4.03895	-1.62445	
C	-0.55087	-3.37279	-1.62561	
H	 8.75060	 9.42755	-2.17682	
H	 6.61125	10.62922	-2.16370	
H	 4.12931	10.51449	-1.64528	
H	 1.71915	10.00957	-1.53532	
H	-0.55886	 9.09141	-1.82165	
H	-2.66846	 7.83471	-2.47816	
H	-3.85589	 5.68805	-2.50483	
H	-3.81020	 3.22126	-1.88990	
H	-3.39063	 0.80015	-1.63912	
H	-2.55313	-1.51363	-1.77308	
H	-1.35144	-3.68309	-2.30204	
H	 0.78859	-4.88393	-2.30085	
H	 3.26676	-4.77888	-1.76861	
H	 5.67507	-4.27793	-1.63942	
H	 7.95343	-3.35615	-1.90243	
H	10.06660	-2.09143	-2.53017	
H	11.25520	 0.05499	-2.51871	
H	11.20719	 2.51176	-1.86656	
H	10.78574	 4.92950	-1.58151	
H	 9.94919	 7.24766	-1.68073	
H	 1.90828	 3.82308	 3.92114	
H	 5.46436	 1.82418	 3.91123	
Co	 3.68683	 2.83162	 2.56459	
109
charge=2, mult=4, Total Energy=-4808.45675 Ha
C	-0.88865	 0.27332	 0.67997	
C	-0.73411	 1.57327	 1.23438	
C	-1.56083	 2.61328	 0.69522	
C	 0.43274	 1.89697	 2.05791	
C	-1.24977	 3.95974	 0.99120	
C	-0.18039	 4.20657	 1.85728	
C	 0.73874	 3.23650	 2.30756	
C	 0.49092	 5.41150	 1.86847	
C	 0.14547	 6.46307	 1.01465	
C	 0.08953	-0.71641	 0.95472	
C	 1.12951	-0.38214	 1.81672	
C	 1.40168	 0.91454	 2.28953	
C	 1.79633	 5.13347	 2.32499	
C	 6.02369	 4.72705	 2.31661	
C	 4.11942	 5.79028	 2.33028	
C	 6.68834	 2.40603	 2.29453	
C	 6.29603	 6.03391	 1.87014	
C	 6.99344	 3.74971	 2.06739	
C	 5.08317	 6.71071	 1.87914	
C	 7.60672	 1.44417	 1.82244	
C	 7.33361	 6.38434	 1.01267	
C	 8.15836	 4.08956	 1.24767	
C	 8.67373	 1.70799	 0.95854	
C	 8.31117	 5.39942	 0.71694	
C	 8.98431	 3.06006	 0.68757	
C	 3.30729	-0.14711	 2.27784	
C	 4.65070	-0.45456	 2.03324	
C	 2.34278	-1.05856	 1.80925	
C	 4.98043	-1.61314	 1.20011	
C	 5.63162	 0.50840	 2.27924	
C	 2.59693	-2.11416	 0.93973	
C	 6.29465	-1.76698	 0.64705	
C	 6.93574	 0.23954	 1.81293	
C	 7.27905	-0.79547	 0.93763	
C	 2.77621	 6.10185	 2.09535	
C	 1.12891	 7.44076	 0.74063	
C	 2.44426	 7.27669	 1.28696	
C	 4.82711	 7.78396	 1.03158	
C	 3.47276	 8.09950	 0.75196	
C	 3.95076	-2.42468	 0.65104	
N	 2.73944	 1.06961	 2.58681	
N	 5.47356	 1.83760	 2.59614	
N	 4.68777	 4.56607	 2.61155	
N	 1.95562	 3.79900	 2.61451	
C	-1.70847	 5.04294	 0.19531	
C	-1.01079	 6.29467	 0.20702	
C	 0.84408	 8.40915	-0.27519	
C	 3.20661	 9.07665	-0.26492	
C	 5.90363	 8.24677	 0.22711	
C	 7.15317	 7.54883	 0.21757	
C	 9.27058	 5.69203	-0.30950	
C	 9.94671	 3.33239	-0.33716	
C	 9.13040	 0.64035	 0.14061	
C	 8.43271	-0.61127	 0.13008	
C	 6.57638	-2.71454	-0.38904	
C	 4.21421	-3.38178	-0.38537	
C	 1.51837	-2.56199	 0.12892	
C	 0.26848	-1.86473	 0.13627	
C	-1.85056	 0.00036	-0.34981	
C	-2.52567	 2.36063	-0.33245	
C	 1.88057	 9.25826	-0.71606	
C	10.11824	 4.66233	-0.77445	
C	 5.53850	-3.55480	-0.84375	
C	-2.69862	 1.03894	-0.79371	
C	 8.13743	 7.85319	-0.77105	
C	 9.20357	 6.95145	-0.96886	
C	10.56118	 2.23430	-1.01786	
C	10.13653	 0.91707	-0.84236	
C	 4.30559	 9.68699	-0.93158	
C	 5.63485	 9.25097	-0.75228	
C	-0.41950	 8.35734	-0.94433	
C	-1.31458	 7.30208	-0.76632	
C	-2.71666	 4.78507	-0.79076	
C	-3.14140	 3.47128	-0.99105	
C	-1.78545	-1.24612	-1.03332	
C	-0.71838	-2.15052	-0.85583	
C	 3.11358	-3.97921	-1.06121	
C	 1.78483	-3.54693	-0.87024	
C	 8.73374	-1.59924	-0.86411	
C	 7.83777	-2.64992	-1.06090	
C	-3.13536	 5.89586	-1.61760	
C	-2.47263	 7.08606	-1.60590	
C	 6.70906	 9.65483	-1.61123	
C	 7.90851	 8.98513	-1.62016	
C	10.55294	-0.17725	-1.69220	
C	 9.88972	-1.36705	-1.70240	
C	 0.70868	-3.93500	-1.73412	
C	-0.49089	-3.26592	-1.72712	
H	 8.68466	 9.26970	-2.33463	
H	 6.53618	10.46895	-2.31939	
H	 4.09773	10.43695	-1.69958	
H	 1.67912	 9.98809	-1.50473	
H	-0.63096	 9.11052	-1.70791	
H	-2.77325	 7.88493	-2.28843	
H	-3.96640	 5.74108	-2.31045	
H	-3.88659	 3.26522	-1.76395	
H	-3.41853	 0.83760	-1.59152	
H	-2.52474	-1.45306	-1.81180	
H	-1.26873	-3.53718	-2.44496	
H	 0.88012	-4.73560	-2.45784	
H	 3.31979	-4.71385	-1.84433	
H	 5.73774	-4.26909	-1.64708	
H	 8.04634	-3.38732	-1.84051	
H	10.18805	-2.15246	-2.40135	
H	11.38237	-0.00886	-2.38380	
H	11.30475	 2.45526	-1.78816	
H	10.83627	 4.87854	-1.57001	
H	 9.94079	 7.17334	-1.74518	
Co	 3.71432	 2.81750	 2.72544	
111
charge=0, mult=5, Total Energy=-4690.98933 Ha
C	-4.41318	-2.75485	-0.10927	
C	-4.26068	-1.47113	 0.50781	
C	-5.14066	-0.44039	 0.04457	
C	-3.07503	-1.15224	 1.32362	
C	-4.85192	 0.91044	 0.36194	
C	-3.76146	 1.16212	 1.19156	
C	-2.81873	 0.20414	 1.62426	
C	-3.11615	 2.38955	 1.20475	
C	-3.52162	 3.44448	 0.38929	
C	-3.39493	-3.72688	 0.05387	
C	-2.32346	-3.40828	 0.88568	
C	-2.07792	-2.14374	 1.46154	
C	-1.79560	 2.14846	 1.64176	
C	 2.50678	 1.88009	 1.36885	
C	 0.55837	 2.88715	 1.52212	
C	 3.25000	-0.46905	 1.23220	
C	 2.68984	 3.19416	 0.88820	
C	 3.47527	 0.91056	 1.02560	
C	 1.46121	 3.82982	 0.98691	
C	 4.12996	-1.37784	 0.60403	
C	 3.65644	 3.59370	-0.03216	
C	 4.55705	 1.30980	 0.10714	
C	 5.11451	-1.04502	-0.32389	
C	 4.64196	 2.64560	-0.40389	
C	 5.37021	 0.33078	-0.54951	
C	-0.12981	-3.14907	 1.28908	
C	 1.22314	-3.37667	 0.95093	
C	-1.09492	-4.04268	 0.77821	
C	 1.52534	-4.47054	 0.00764	
C	 2.22678	-2.41219	 1.19509	
C	-0.85941	-5.03837	-0.16823	
C	 2.80150	-4.56439	-0.63501	
C	 3.48432	-2.60501	 0.58201	
C	 3.78369	-3.57821	-0.36951	
C	-0.82377	 3.13722	 1.37014	
C	-2.57312	 4.45664	 0.10040	
C	-1.23017	 4.31175	 0.57534	
C	 1.12012	 4.90723	 0.17129	
C	-0.25725	 5.18591	-0.00828	
C	 0.48515	-5.29209	-0.53499	
Fe	 0.24580	-0.15786	 2.09412	
N	-0.74210	-2.00838	 1.75690	
N	 2.11036	-1.11707	 1.64616	
N	 1.21443	 1.71109	 1.80433	
N	-1.63330	 0.81732	 1.95442	
C	-5.37838	 2.00598	-0.37391	
C	-4.71608	 3.26914	-0.35946	
C	-2.93996	 5.45136	-0.86672	
C	-0.60895	 6.18551	-0.97566	
C	 2.13197	 5.42788	-0.67838	
C	 3.39586	 4.77261	-0.78052	
C	 5.52865	 3.00014	-1.47423	
C	 6.26121	 0.67105	-1.62106	
C	 5.54375	-2.06563	-1.21439	
C	 4.88119	-3.32844	-1.23638	
C	 3.04498	-5.46392	-1.72627	
C	 0.71351	-6.19644	-1.62540	
C	-1.96802	-5.48464	-0.93565	
C	-3.23165	-4.83041	-0.82546	
C	-5.42372	-3.01499	-1.09352	
C	-6.15563	-0.68608	-0.93896	
C	-1.95932	 6.34281	-1.33671	
C	 6.37297	 2.01532	-2.01799	
C	 2.01043	-6.31323	-2.15690	
C	-6.32189	-1.98940	-1.44005	
C	 4.33228	 5.14558	-1.80412	
C	 5.39371	 4.29336	-2.08293	
C	 6.86593	-0.38814	-2.37894	
C	 6.48872	-1.71761	-2.23956	
C	 0.44230	 6.86350	-1.68001	
C	 1.77321	 6.47298	-1.59644	
C	-4.24553	 5.38671	-1.46121	
C	-5.09985	 4.30734	-1.27576	
C	-6.44167	 1.74824	-1.30538	
C	-6.84052	 0.43499	-1.51916	
C	-5.36913	-4.24631	-1.82968	
C	-4.28568	-5.11340	-1.75972	
C	-0.41763	-6.81185	-2.25993	
C	-1.72690	-6.43836	-1.98263	
C	 5.14698	-4.27594	-2.28348	
C	 4.27078	-5.33835	-2.46359	
C	-6.93915	 2.88073	-2.06146	
C	-6.30700	 4.08640	-2.04738	
C	 2.81883	 6.96147	-2.47363	
C	 4.02428	 6.33613	-2.57168	
C	 6.88552	-2.77284	-3.15092	
C	 6.25343	-3.97837	-3.17149	
C	-2.87200	-6.84989	-2.77050	
C	-4.07745	-6.22590	-2.66534	
H	 4.76635	 6.69507	-3.29006	
H	 2.59767	 7.81999	-3.11366	
H	 0.15963	 7.63492	-2.40181	
H	-2.22821	 7.08497	-2.09335	
H	-4.51771	 6.16168	-2.18322	
H	-6.67315	 4.90034	-2.67911	
H	-7.81075	 2.73072	-2.70443	
H	-7.62498	 0.23108	-2.25345	
H	-7.07660	-2.17524	-2.20922	
H	-6.15635	-4.43848	-2.56417	
H	-4.90183	-6.52098	-3.32030	
H	-2.73313	-7.64375	-3.50952	
H	-0.22705	-7.51104	-3.07906	
H	 2.18376	-6.98123	-3.00509	
H	 4.45014	-6.04182	-3.28154	
H	 6.53642	-4.72874	-3.91474	
H	 7.67403	-2.55927	-3.87772	
H	 7.55695	-0.11339	-3.18079	
H	 7.03080	 2.27470	-2.85204	
H	 6.08825	 4.55564	-2.88596	
H	 0.76113	-0.64541	 4.50193	
H	 0.42335	 0.02685	 4.64479	
111
charge=0, mult=5, Total Energy=-4690.92323 Ha
C	-0.89389	 0.26934	 0.66848	
C	-0.74887	 1.58020	 1.23474	
C	-1.55886	 2.61117	 0.65592	
C	 0.37355	 1.90922	 2.12689	
C	-1.25217	 3.96184	 0.91909	
C	-0.23159	 4.22095	 1.83090	
C	 0.57443	 3.25970	 2.43048	
C	 0.45137	 5.44489	 1.84735	
C	 0.14003	 6.46677	 0.94770	
C	 0.09134	-0.70915	 0.93876	
C	 1.13269	-0.36377	 1.80442	
C	 1.37469	 0.91233	 2.33990	
C	 1.68042	 5.25988	 2.46233	
C	 6.02452	 4.71804	 2.33549	
C	 4.09770	 5.81245	 2.38576	
C	 6.76929	 2.36539	 2.34642	
C	 6.27111	 6.01232	 1.84607	
C	 7.01366	 3.73182	 2.09092	
C	 5.05881	 6.69497	 1.87303	
C	 7.66741	 1.40763	 1.82757	
C	 7.31047	 6.36882	 0.98688	
C	 8.14749	 4.07326	 1.23444	
C	 8.69114	 1.68932	 0.92804	
C	 8.29168	 5.39298	 0.69228	
C	 8.97767	 3.04978	 0.65929	
C	 3.31162	-0.16366	 2.30620	
C	 4.67562	-0.47072	 2.06480	
C	 2.35052	-1.03784	 1.78885	
C	 4.99022	-1.61447	 1.19373	
C	 5.70863	 0.43979	 2.34479	
C	 2.60089	-2.10339	 0.91635	
C	 6.29851	-1.77586	 0.63012	
C	 6.99183	 0.19174	 1.82438	
C	 7.30134	-0.82078	 0.91491	
C	 2.73214	 6.13870	 2.16961	
C	 1.12824	 7.44362	 0.71068	
C	 2.42567	 7.28794	 1.29534	
C	 4.81245	 7.78236	 1.02590	
C	 3.46604	 8.10969	 0.75271	
C	 3.94949	-2.42213	 0.63398	
Fe	 3.81777	 2.75187	 2.85501	
N	 2.70391	 1.03097	 2.68386	
N	 5.59716	 1.76670	 2.70678	
N	 4.69680	 4.59665	 2.70261	
N	 1.74021	 3.91036	 2.92943	
C	-1.69353	 5.04314	 0.10196	
C	-0.99772	 6.28398	 0.11471	
C	 0.85859	 8.42172	-0.31307	
C	 3.20918	 9.10008	-0.25763	
C	 5.89474	 8.25419	 0.23428	
C	 7.14164	 7.55476	 0.21651	
C	 9.25477	 5.69709	-0.32769	
C	 9.92782	 3.33649	-0.37685	
C	 9.13497	 0.62148	 0.09279	
C	 8.43995	-0.62274	 0.08405	
C	 6.56387	-2.72560	-0.41698	
C	 4.20541	-3.38998	-0.39688	
C	 1.51896	-2.56493	 0.12466	
C	 0.26360	-1.87186	 0.13789	
C	-1.85776	-0.01714	-0.35485	
C	-2.52241	 2.34163	-0.38237	
C	 1.89016	 9.28173	-0.72046	
C	10.10282	 4.67028	-0.79649	
C	 5.52758	-3.56212	-0.85878	
C	-2.70973	 1.01800	-0.80755	
C	 8.14816	 7.87826	-0.74694	
C	 9.20005	 6.98216	-0.95412	
C	10.53960	 2.23665	-1.06744	
C	10.12265	 0.91721	-0.90337	
C	 4.32014	 9.73104	-0.89543	
C	 5.63329	 9.29664	-0.71544	
C	-0.39365	 8.35699	-1.00633	
C	-1.28556	 7.29645	-0.85992	
C	-2.69276	 4.77034	-0.88515	
C	-3.12574	 3.45494	-1.05715	
C	-1.80372	-1.28523	-1.00737	
C	-0.74502	-2.17945	-0.82700	
C	 3.09491	-4.00436	-1.05056	
C	 1.78001	-3.58056	-0.85250	
C	 8.72031	-1.61048	-0.92232	
C	 7.82260	-2.65717	-1.10369	
C	-3.09328	 5.87713	-1.72750	
C	-2.42923	 7.06900	-1.71604	
C	 6.74383	 9.73385	-1.53190	
C	 7.93143	 9.06351	-1.54694	
C	10.52581	-0.17443	-1.76604	
C	 9.86485	-1.36647	-1.77513	
C	 0.66591	-4.00394	-1.67185	
C	-0.52607	-3.34236	-1.65926	
H	 8.72675	 9.38359	-2.22582	
H	 6.59250	10.58704	-2.19886	
H	 4.11440	10.49625	-1.64924	
H	 1.69781	10.01320	-1.51022	
H	-0.59250	 9.11218	-1.77218	
H	-2.72266	 7.86076	-2.41067	
H	-3.91482	 5.72165	-2.43222	
H	-3.86521	 3.24031	-1.83384	
H	-3.42463	 0.80743	-1.60747	
H	-2.55173	-1.50124	-1.77537	
H	-1.32499	-3.65011	-2.33958	
H	 0.81733	-4.83850	-2.36199	
H	 3.29978	-4.74955	-1.82442	
H	 5.72060	-4.27240	-1.66772	
H	 8.01740	-3.39258	-1.88953	
H	10.15660	-2.14461	-2.48579	
H	11.34462	-0.00305	-2.47038	
H	11.27014	 2.46631	-1.84837	
H	10.81330	 4.88965	-1.59809	
H	 9.94576	 7.21293	-1.72016	
H	 1.92704	 3.78972	 3.93090	
H	 3.88061	 2.62989	 4.38355	
111
charge=0, mult=5, Total Energy=-4690.98752 Ha
C	-0.90437	 0.25215	 0.65963	
C	-0.74763	 1.56317	 1.22860	
C	-1.55327	 2.60484	 0.66092	
C	 0.38014	 1.87959	 2.11316	
C	-1.23360	 3.95102	 0.92913	
C	-0.18793	 4.20017	 1.82210	
C	 0.61144	 3.23660	 2.40590	
C	 0.49552	 5.42977	 1.84345	
C	 0.15866	 6.46356	 0.96392	
C	 0.06748	-0.73583	 0.92874	
C	 1.10356	-0.40713	 1.80753	
C	 1.35129	 0.86754	 2.33797	
C	 1.72289	 5.25197	 2.45577	
C	 6.13466	 4.80124	 2.41818	
C	 4.12600	 5.92896	 2.45817	
C	 6.75834	 2.39819	 2.35927	
C	 6.30688	 6.04042	 1.83232	
C	 7.04864	 3.77015	 2.13073	
C	 5.07810	 6.72556	 1.84867	
C	 7.63823	 1.44552	 1.82405	
C	 7.33003	 6.38048	 0.94306	
C	 8.17518	 4.09553	 1.24685	
C	 8.69268	 1.71224	 0.94577	
C	 8.31208	 5.40498	 0.67833	
C	 8.99989	 3.06398	 0.67883	
C	 3.28497	-0.19398	 2.29515	
C	 4.65171	-0.47061	 2.04043	
C	 2.32594	-1.08038	 1.78747	
C	 4.97330	-1.60094	 1.17346	
C	 5.66950	 0.47976	 2.30773	
C	 2.58644	-2.12562	 0.89788	
C	 6.28944	-1.75555	 0.61417	
C	 6.95129	 0.23072	 1.79915	
C	 7.27990	-0.79294	 0.90638	
C	 2.75985	 6.17437	 2.19192	
C	 1.13535	 7.44774	 0.71951	
C	 2.44129	 7.30064	 1.29536	
C	 4.82405	 7.78410	 0.97007	
C	 3.47702	 8.11067	 0.72246	
C	 3.93602	-2.42355	 0.61018	
Fe	 3.73868	 2.75517	 2.44561	
N	 2.68469	 0.99186	 2.67491	
N	 5.55872	 1.80234	 2.69878	
N	 4.77803	 4.71836	 2.90088	
N	 1.80421	 3.88103	 2.89271	
C	-1.69236	 5.04037	 0.13510	
C	-0.99980	 6.28919	 0.15262	
C	 0.84832	 8.43252	-0.29473	
C	 3.20651	 9.10076	-0.29125	
C	 5.90340	 8.24621	 0.16259	
C	 7.14907	 7.54842	 0.14852	
C	 9.28421	 5.69924	-0.34656	
C	 9.96901	 3.34167	-0.34773	
C	 9.14759	 0.63735	 0.12532	
C	 8.44598	-0.60948	 0.10684	
C	 6.56996	-2.71418	-0.42159	
C	 4.20381	-3.38666	-0.42467	
C	 1.49979	-2.58277	 0.09594	
C	 0.24746	-1.89052	 0.11055	
C	-1.87285	-0.02169	-0.36840	
C	-2.53228	 2.34400	-0.36628	
C	 1.87757	 9.29776	-0.71645	
C	10.14667	 4.67310	-0.78175	
C	 5.53320	-3.56335	-0.86781	
C	-2.72398	 1.01759	-0.80316	
C	 8.15125	 7.86003	-0.81876	
C	 9.21693	 6.96661	-0.99945	
C	10.58690	 2.24181	-1.01497	
C	10.15690	 0.91917	-0.84768	
C	 4.31183	 9.71626	-0.94915	
C	 5.63232	 9.27327	-0.79090	
C	-0.41398	 8.37615	-0.95624	
C	-1.30591	 7.30580	-0.80117	
C	-2.70585	 4.77867	-0.83520	
C	-3.14136	 3.45799	-1.01849	
C	-1.81800	-1.28282	-1.03476	
C	-0.75733	-2.18208	-0.86413	
C	 3.09533	-4.00108	-1.08310	
C	 1.77235	-3.58012	-0.89140	
C	 8.74018	-1.59910	-0.88215	
C	 7.83681	-2.65239	-1.07781	
C	-3.11991	 5.88942	-1.65893	
C	-2.45772	 7.08531	-1.64267	
C	 6.72984	 9.69147	-1.62982	
C	 7.92180	 9.02237	-1.64323	
C	10.56676	-0.17357	-1.69845	
C	 9.89686	-1.36439	-1.71453	
C	 0.66633	-3.98942	-1.72535	
C	-0.52969	-3.32860	-1.71246	
H	 8.70777	 9.33018	-2.33848	
H	 6.57090	10.52890	-2.31486	
H	 4.09921	10.47507	-1.70761	
H	 1.67086	10.03201	-1.49968	
H	-0.62914	 9.13390	-1.71501	
H	-2.76188	 7.88222	-2.32692	
H	-3.94876	 5.73932	-2.35635	
H	-3.89085	 3.25478	-1.78879	
H	-3.44683	 0.81762	-1.59891	
H	-2.56433	-1.48951	-1.80725	
H	-1.32057	-3.62667	-2.40657	
H	 0.82257	-4.81124	-2.42998	
H	 3.30448	-4.73858	-1.86347	
H	 5.73688	-4.27631	-1.67166	
H	 8.04807	-3.38773	-1.85963	
H	10.19613	-2.14429	-2.42053	
H	11.39619	-0.00939	-2.39220	
H	11.33120	 2.46009	-1.78625	
H	10.86774	 4.88357	-1.57640	
H	 9.96271	 7.18794	-1.76833	
H	 1.96415	 3.75933	 3.90044	
H	 4.70655	 4.54071	 3.91062	
111
charge=0, mult=5, Total Energy=-4690.99144 Ha
C	-0.91501	 0.25602	 0.67202	
C	-0.76093	 1.57345	 1.22087	
C	-1.56223	 2.60617	 0.63147	
C	 0.36272	 1.90282	 2.11020	
C	-1.24976	 3.95804	 0.88844	
C	-0.22578	 4.21787	 1.80222	
C	 0.57061	 3.25908	 2.40426	
C	 0.45847	 5.44572	 1.81351	
C	 0.14785	 6.46570	 0.91110	
C	 0.05686	-0.72696	 0.96015	
C	 1.09862	-0.38004	 1.82653	
C	 1.34727	 0.90115	 2.34041	
C	 1.68792	 5.26456	 2.42315	
C	 6.03202	 4.76760	 2.37944	
C	 4.10237	 5.84402	 2.38472	
C	 6.80953	 2.40890	 2.41080	
C	 6.28284	 6.05670	 1.88660	
C	 7.01772	 3.76956	 2.13788	
C	 5.06529	 6.73585	 1.88997	
C	 7.60797	 1.45948	 1.79684	
C	 7.32783	 6.41700	 1.02965	
C	 8.14469	 4.11276	 1.25794	
C	 8.63515	 1.73360	 0.89077	
C	 8.30077	 5.43854	 0.73000	
C	 8.94838	 3.08932	 0.65585	
C	 3.27708	-0.17559	 2.33708	
C	 4.64608	-0.48548	 2.10121	
C	 2.31618	-1.05923	 1.82419	
C	 4.95337	-1.61269	 1.20822	
C	 5.69206	 0.40282	 2.39460	
C	 2.56569	-2.12618	 0.95494	
C	 6.25088	-1.75003	 0.61358	
C	 6.92364	 0.23150	 1.78644	
C	 7.23747	-0.77395	 0.86890	
C	 2.73450	 6.15794	 2.14844	
C	 1.13519	 7.44582	 0.67513	
C	 2.43044	 7.29911	 1.27246	
C	 4.81903	 7.81626	 1.03656	
C	 3.47408	 8.13029	 0.74291	
C	 3.91179	-2.43540	 0.66156	
N	 2.68209	 1.02499	 2.68803	
N	 5.61924	 1.75396	 2.87891	
N	 4.69575	 4.63832	 2.71920	
N	 1.75916	 3.90639	 2.88565	
C	-1.68592	 5.03506	 0.06694	
C	-0.99119	 6.28144	 0.07822	
C	 0.86984	 8.42240	-0.35224	
C	 3.21881	 9.11756	-0.27218	
C	 5.91316	 8.29705	 0.26110	
C	 7.15865	 7.60238	 0.25771	
C	 9.27049	 5.74246	-0.28862	
C	 9.91436	 3.37921	-0.37494	
C	 9.07441	 0.66958	 0.05411	
C	 8.37958	-0.57668	 0.04319	
C	 6.52007	-2.71017	-0.42822	
C	 4.17096	-3.40656	-0.36801	
C	 1.47455	-2.59478	 0.16786	
C	 0.22901	-1.90021	 0.17055	
C	-1.88091	-0.03203	-0.35482	
C	-2.52432	 2.33242	-0.40728	
C	 1.90579	 9.29162	-0.74630	
C	10.10720	 4.71799	-0.76777	
C	 5.48572	-3.57308	-0.83988	
C	-2.71577	 0.99981	-0.82127	
C	 8.17624	 7.92861	-0.69904	
C	 9.22486	 7.03518	-0.90410	
C	10.50849	 2.28254	-1.07355	
C	10.07301	 0.96263	-0.92697	
C	 4.33997	 9.76005	-0.89035	
C	 5.65200	 9.33667	-0.69202	
C	-0.37782	 8.35213	-1.04685	
C	-1.27082	 7.28720	-0.89942	
C	-2.68084	 4.75737	-0.92232	
C	-3.11574	 3.43989	-1.09112	
C	-1.83290	-1.31506	-0.99009	
C	-0.78495	-2.21152	-0.79500	
C	 3.05228	-4.03933	-1.00049	
C	 1.73945	-3.61926	-0.80051	
C	 8.66281	-1.56682	-0.94923	
C	 7.77024	-2.62902	-1.11699	
C	-3.07401	 5.86072	-1.77146	
C	-2.40944	 7.05313	-1.76061	
C	 6.77367	 9.78343	-1.49174	
C	 7.96379	 9.11954	-1.49506	
C	10.46932	-0.12717	-1.79198	
C	 9.80459	-1.31948	-1.80246	
C	 0.62092	-4.05348	-1.61143	
C	-0.56930	-3.38979	-1.60878	
H	 8.76623	 9.44685	-2.16221	
H	 6.62794	10.63959	-2.15650	
H	 4.14018	10.52385	-1.64744	
H	 1.71765	10.02016	-1.53983	
H	-0.57563	 9.10105	-1.81920	
H	-2.70008	 7.84065	-2.46162	
H	-3.89095	 5.70356	-2.48139	
H	-3.85092	 3.22492	-1.87206	
H	-3.42815	 0.78794	-1.62341	
H	-2.58123	-1.53608	-1.75665	
H	-1.36915	-3.70666	-2.28404	
H	 0.76934	-4.89896	-2.28915	
H	 3.25513	-4.79090	-1.76893	
H	 5.67696	-4.28897	-1.64410	
H	 7.97083	-3.36552	-1.90050	
H	10.09759	-2.09588	-2.51478	
H	11.28885	 0.04120	-2.49634	
H	11.24653	 2.50963	-1.84833	
H	10.82249	 4.94210	-1.56398	
H	 9.97614	 7.26811	-1.66420	
H	 1.93281	 3.79997	 3.89257	
H	 5.44526	 1.84320	 3.88752	
Fe	 3.69201	 2.82968	 2.43715	
109
charge=0, mult=5, Total Energy=-4689.82131 Ha
C	-0.89459	 0.26427	 0.66950	
C	-0.73881	 1.56647	 1.24541	
C	-1.55884	 2.60268	 0.69256	
C	 0.40729	 1.88331	 2.11676	
C	-1.24872	 3.95642	 0.97567	
C	-0.19931	 4.20937	 1.85622	
C	 0.68847	 3.24310	 2.37676	
C	 0.47968	 5.41855	 1.86294	
C	 0.15172	 6.45327	 0.98856	
C	 0.08244	-0.72901	 0.92960	
C	 1.11273	-0.40867	 1.81119	
C	 1.36260	 0.86989	 2.35456	
C	 1.76557	 5.15882	 2.38326	
C	 6.06416	 4.77107	 2.38439	
C	 4.14105	 5.83477	 2.38674	
C	 6.73917	 2.39836	 2.36256	
C	 6.31308	 6.06020	 1.86607	
C	 7.01943	 3.76270	 2.12652	
C	 5.09992	 6.73208	 1.87021	
C	 7.62551	 1.44230	 1.82100	
C	 7.34135	 6.39754	 0.98855	
C	 8.16351	 4.09641	 1.25886	
C	 8.67267	 1.71215	 0.94270	
C	 8.31774	 5.40937	 0.70727	
C	 8.98234	 3.07103	 0.68470	
C	 3.28598	-0.19356	 2.33217	
C	 4.64817	-0.46627	 2.07512	
C	 2.32597	-1.08038	 1.79960	
C	 4.97238	-1.60330	 1.19240	
C	 5.66191	 0.48296	 2.33544	
C	 2.58638	-2.11641	 0.90431	
C	 6.27922	-1.75409	 0.62675	
C	 6.94636	 0.23327	 1.80631	
C	 7.27196	-0.78419	 0.91104	
C	 2.77842	 6.11284	 2.13871	
C	 1.14367	 7.42861	 0.72057	
C	 2.45197	 7.26697	 1.27969	
C	 4.83738	 7.78539	 0.99595	
C	 3.48146	 8.09322	 0.72452	
C	 3.94162	-2.41874	 0.62370	
N	 2.68242	 0.97986	 2.72439	
N	 5.55736	 1.79871	 2.72795	
N	 4.74497	 4.65341	 2.75331	
N	 1.87152	 3.83565	 2.74937	
C	-1.69924	 5.03702	 0.17069	
C	-1.00212	 6.28181	 0.17813	
C	 0.86216	 8.39576	-0.30152	
C	 3.21527	 9.06458	-0.29758	
C	 5.91114	 8.24679	 0.18878	
C	 7.15869	 7.55423	 0.18421	
C	 9.27385	 5.69897	-0.32207	
C	 9.94274	 3.34621	-0.34460	
C	 9.12107	 0.64730	 0.11589	
C	 8.42375	-0.59723	 0.10107	
C	 6.55812	-2.70114	-0.41471	
C	 4.20526	-3.37010	-0.41775	
C	 1.51070	-2.56233	 0.09095	
C	 0.26310	-1.87002	 0.10275	
C	-1.85329	-0.00564	-0.36281	
C	-2.52174	 2.34724	-0.33947	
C	 1.89360	 9.24322	-0.74374	
C	10.11755	 4.67152	-0.78127	
C	 5.52570	-3.53999	-0.87067	
C	-2.69786	 1.03039	-0.80056	
C	 8.16268	 7.86303	-0.79598	
C	 9.21230	 6.97230	-0.98276	
C	10.55695	 2.24310	-1.02850	
C	10.13283	 0.93048	-0.86429	
C	 4.32457	 9.68817	-0.96227	
C	 5.63639	 9.26595	-0.78597	
C	-0.40760	 8.34309	-0.96979	
C	-1.30175	 7.29418	-0.79646	
C	-2.71322	 4.77255	-0.81237	
C	-3.13752	 3.46321	-1.00082	
C	-1.79353	-1.26615	-1.04774	
C	-0.74331	-2.16007	-0.88076	
C	 3.09449	-3.98085	-1.09174	
C	 1.78311	-3.56233	-0.90408	
C	 8.72089	-1.59053	-0.89367	
C	 7.82608	-2.63563	-1.08516	
C	-3.13179	 5.88782	-1.63842	
C	-2.46701	 7.07586	-1.63060	
C	 6.74462	 9.69325	-1.61706	
C	 7.93480	 9.03221	-1.62192	
C	10.54916	-0.16861	-1.71284	
C	 9.88408	-1.35642	-1.72639	
C	 0.67299	-3.97368	-1.74063	
C	-0.51730	-3.31300	-1.72972	
H	 8.72744	 9.34329	-2.30786	
H	 6.58590	10.53267	-2.29956	
H	 4.10652	10.43855	-1.72740	
H	 1.69052	 9.96304	-1.54143	
H	-0.61469	 9.09649	-1.73498	
H	-2.77169	 7.87437	-2.31260	
H	-3.96752	 5.73660	-2.32711	
H	-3.88299	 3.25261	-1.77288	
H	-3.41170	 0.83566	-1.60568	
H	-2.54191	-1.46473	-1.82015	
H	-1.31155	-3.61088	-2.41963	
H	 0.83022	-4.79966	-2.43968	
H	 3.31082	-4.71602	-1.87198	
H	 5.72685	-4.24426	-1.68261	
H	 8.03101	-3.37393	-1.86551	
H	10.18674	-2.14169	-2.42447	
H	11.38320	-0.00411	-2.40054	
H	11.30058	 2.46847	-1.79815	
H	10.82938	 4.88137	-1.58437	
H	 9.95874	 7.18563	-1.75309	
Fe	 3.71287	 2.81484	 3.03858	
111
charge=0, mult=1, Total Energy=-4690.94537 Ha
C	-4.40852	-2.76413	-0.08345	
C	-4.25212	-1.47538	 0.51397	
C	-5.13260	-0.44322	 0.06383	
C	-3.04812	-1.14953	 1.28632	
C	-4.83732	 0.90503	 0.38898	
C	-3.72866	 1.15133	 1.19980	
C	-2.76208	 0.19216	 1.56417	
C	-3.08823	 2.37782	 1.21684	
C	-3.51025	 3.44582	 0.42416	
C	-3.38882	-3.73373	 0.09361	
C	-2.30798	-3.40175	 0.91192	
C	-2.04379	-2.11514	 1.42521	
C	-1.75311	 2.12460	 1.59121	
C	 2.48051	 1.85341	 1.33661	
C	 0.55287	 2.85663	 1.49743	
C	 3.20089	-0.45404	 1.18181	
C	 2.68745	 3.18320	 0.91419	
C	 3.45616	 0.90968	 0.99167	
C	 1.46321	 3.82032	 1.01667	
C	 4.10891	-1.36973	 0.61170	
C	 3.66269	 3.59494	 0.00459	
C	 4.55814	 1.31210	 0.11000	
C	 5.11102	-1.04325	-0.30320	
C	 4.64757	 2.65097	-0.38252	
C	 5.37169	 0.33084	-0.53686	
C	-0.11659	-3.11767	 1.26147	
C	 1.21958	-3.37037	 0.92661	
C	-1.08372	-4.03836	 0.80724	
C	 1.52982	-4.48403	 0.02230	
C	 2.19035	-2.38650	 1.15181	
C	-0.85334	-5.05237	-0.12356	
C	 2.80771	-4.57620	-0.61124	
C	 3.46759	-2.59598	 0.59267	
C	 3.78353	-3.58323	-0.34197	
C	-0.81199	 3.13154	 1.34723	
C	-2.56865	 4.46500	 0.13204	
C	-1.22389	 4.32234	 0.59542	
C	 1.12739	 4.91437	 0.21745	
C	-0.24886	 5.20010	 0.02902	
C	 0.48857	-5.31115	-0.50189	
Fe	 0.24952	-0.15071	 1.87989	
N	-0.69942	-1.93627	 1.66222	
N	 2.02302	-1.07394	 1.53465	
N	 1.17320	 1.64633	 1.71664	
N	-1.54564	 0.78317	 1.82058	
C	-5.37085	 2.00513	-0.33401	
C	-4.70960	 3.27108	-0.31655	
C	-2.93695	 5.46252	-0.82973	
C	-0.60144	 6.20243	-0.93377	
C	 2.14261	 5.43989	-0.62560	
C	 3.40594	 4.78243	-0.73173	
C	 5.53527	 3.00725	-1.45070	
C	 6.26420	 0.67187	-1.60597	
C	 5.54618	-2.06861	-1.18476	
C	 4.88481	-3.33420	-1.20390	
C	 3.05100	-5.47855	-1.69871	
C	 0.71622	-6.21839	-1.58865	
C	-1.96618	-5.50423	-0.88208	
C	-3.22969	-4.84736	-0.77360	
C	-5.42222	-3.02625	-1.06298	
C	-6.15141	-0.68968	-0.91433	
C	-1.95321	 6.35490	-1.29716	
C	 6.37416	 2.01897	-1.99970	
C	 2.01330	-6.32934	-2.12483	
C	-6.31643	-1.99627	-1.41264	
C	 4.34298	 5.15874	-1.75527	
C	 5.40135	 4.30660	-2.04707	
C	 6.86790	-0.39143	-2.35884	
C	 6.49125	-1.72106	-2.21105	
C	 0.45441	 6.88258	-1.62993	
C	 1.78473	 6.49040	-1.53980	
C	-4.24497	 5.39406	-1.41900	
C	-5.09691	 4.31230	-1.22900	
C	-6.43690	 1.74840	-1.26375	
C	-6.83650	 0.43574	-1.48622	
C	-5.36863	-4.26543	-1.78684	
C	-4.28650	-5.13388	-1.70552	
C	-0.41969	-6.83748	-2.21224	
C	-1.72735	-6.46379	-1.92579	
C	 5.15217	-4.28409	-2.24952	
C	 4.27798	-5.34868	-2.43346	
C	-6.93792	 2.88465	-2.01239	
C	-6.30720	 4.09115	-1.99618	
C	 2.83294	 6.98293	-2.41199	
C	 4.03714	 6.35612	-2.51351	
C	 6.88973	-2.77934	-3.11850	
C	 6.25945	-3.98587	-3.13660	
C	-2.87642	-6.88062	-2.70561	
C	-4.08102	-6.25499	-2.60158	
H	 4.77989	 6.71865	-3.22939	
H	 2.61385	 7.84590	-3.04675	
H	 0.17788	 7.65708	-2.35084	
H	-2.22192	 7.09806	-2.05300	
H	-4.52380	 6.16797	-2.13966	
H	-6.67743	 4.90648	-2.62374	
H	-7.81182	 2.73693	-2.65278	
H	-7.62336	 0.23856	-2.21979	
H	-7.07204	-2.18307	-2.18078	
H	-6.15437	-4.46505	-2.52093	
H	-4.90728	-6.55504	-3.25191	
H	-2.74087	-7.68019	-3.43907	
H	-0.23636	-7.54006	-3.03016	
H	 2.18531	-6.99796	-2.97290	
H	 4.46243	-6.05034	-3.25187	
H	 6.54445	-4.73716	-3.87817	
H	 7.67827	-2.56704	-3.84566	
H	 7.55877	-0.12257	-3.16285	
H	 7.03059	 2.27940	-2.83461	
H	 6.09247	 4.57577	-2.85078	
H	 0.61871	-0.51858	 3.42164	
H	 0.06132	 0.07837	 3.47970	
111
charge=0, mult=1, Total Energy=-4690.91086 Ha
C	-0.90236	 0.25894	 0.67605	
C	-0.74977	 1.56472	 1.23599	
C	-1.56327	 2.60102	 0.68044	
C	 0.40381	 1.88996	 2.08871	
C	-1.24897	 3.95207	 0.95625	
C	-0.19591	 4.20231	 1.84067	
C	 0.65180	 3.23332	 2.37011	
C	 0.48190	 5.41933	 1.85260	
C	 0.14808	 6.45938	 0.98046	
C	 0.08024	-0.72532	 0.94949	
C	 1.12415	-0.38320	 1.80957	
C	 1.39645	 0.91417	 2.29621	
C	 1.74749	 5.20059	 2.38945	
C	 6.01732	 4.72513	 2.31703	
C	 4.11187	 5.78622	 2.34344	
C	 6.69935	 2.39807	 2.30979	
C	 6.28492	 6.03299	 1.86308	
C	 6.99013	 3.74701	 2.07241	
C	 5.07620	 6.70641	 1.87721	
C	 7.61242	 1.43846	 1.82252	
C	 7.32520	 6.38865	 1.00612	
C	 8.15170	 4.08971	 1.24310	
C	 8.66705	 1.70649	 0.94939	
C	 8.30468	 5.40630	 0.71020	
C	 8.97504	 3.06525	 0.68060	
C	 3.30066	-0.14899	 2.27001	
C	 4.64611	-0.45827	 2.03188	
C	 2.33242	-1.05750	 1.79560	
C	 4.97197	-1.61431	 1.18828	
C	 5.63830	 0.49501	 2.29137	
C	 2.58381	-2.11695	 0.92545	
C	 6.28067	-1.76749	 0.63360	
C	 6.93857	 0.22994	 1.81076	
C	 7.27214	-0.79510	 0.92496	
C	 2.76189	 6.12157	 2.12978	
C	 1.13410	 7.44109	 0.72700	
C	 2.43880	 7.28592	 1.29111	
C	 4.82536	 7.78679	 1.03067	
C	 3.47383	 8.10980	 0.75129	
C	 3.93682	-2.42904	 0.63568	
Fe	 3.76457	 2.78255	 2.78599	
N	 2.73746	 1.06598	 2.58849	
N	 5.48907	 1.82255	 2.62224	
N	 4.68495	 4.56114	 2.62326	
N	 1.85630	 3.84779	 2.75047	
C	-1.69535	 5.03310	 0.15386	
C	-0.99936	 6.28198	 0.16587	
C	 0.85884	 8.41181	-0.29565	
C	 3.21288	 9.08905	-0.26372	
C	 5.90641	 8.25739	 0.23500	
C	 7.15062	 7.56074	 0.22223	
C	 9.26459	 5.70319	-0.31249	
C	 9.93340	 3.34428	-0.34743	
C	 9.11900	 0.64074	 0.12689	
C	 8.42306	-0.60718	 0.11472	
C	 6.55546	-2.71408	-0.40640	
C	 4.19726	-3.38673	-0.39889	
C	 1.50138	-2.57323	 0.12615	
C	 0.25466	-1.88099	 0.13878	
C	-1.86428	-0.01915	-0.35092	
C	-2.52553	 2.33963	-0.35377	
C	 1.89417	 9.26539	-0.72082	
C	10.10359	 4.67482	-0.77888	
C	 5.51665	-3.55246	-0.85779	
C	-2.70387	 1.01664	-0.79975	
C	 8.16052	 7.87918	-0.75139	
C	 9.20621	 6.98786	-0.95424	
C	10.54701	 2.24045	-1.03012	
C	10.12559	 0.92678	-0.85845	
C	 4.32934	 9.71932	-0.91054	
C	 5.63821	 9.29207	-0.72671	
C	-0.40203	 8.34815	-0.97453	
C	-1.29385	 7.29229	-0.80954	
C	-2.70155	 4.76648	-0.83381	
C	-3.12928	 3.45519	-1.02126	
C	-1.80819	-1.29093	-1.01560	
C	-0.75857	-2.18270	-0.83564	
C	 3.07912	-4.00369	-1.05825	
C	 1.76942	-3.58562	-0.86009	
C	 8.71703	-1.59906	-0.88306	
C	 7.82243	-2.64513	-1.07817	
C	-3.11227	 5.87916	-1.66651	
C	-2.44936	 7.06874	-1.65501	
C	 6.75238	 9.72916	-1.54523	
C	 7.93981	 9.06378	-1.55730	
C	10.54072	-0.17285	-1.70723	
C	 9.87770	-1.36191	-1.71873	
C	 0.65198	-4.00883	-1.68104	
C	-0.53832	-3.34860	-1.66894	
H	 8.73588	 9.38365	-2.23519	
H	 6.59930	10.58055	-2.21403	
H	 4.12054	10.47892	-1.66908	
H	 1.69674	 9.98907	-1.51639	
H	-0.60829	 9.09872	-1.74275	
H	-2.74914	 7.86482	-2.34185	
H	-3.94102	 5.72559	-2.36295	
H	-3.87013	 3.24706	-1.79838	
H	-3.41701	 0.81595	-1.60397	
H	-2.55761	-1.50145	-1.78369	
H	-1.33799	-3.65642	-2.34813	
H	 0.80349	-4.84417	-2.37013	
H	 3.28714	-4.74624	-1.83378	
H	 5.71517	-4.25823	-1.66920	
H	 8.02881	-3.38001	-1.86138	
H	10.17974	-2.14613	-2.41825	
H	11.37203	-0.00741	-2.39802	
H	11.28740	 2.46302	-1.80365	
H	10.81485	 4.88833	-1.58163	
H	 9.95309	 7.21249	-1.72089	
H	 2.37249	 3.55159	 3.65527	
H	 3.64224	 2.83608	 4.29733	
111
charge=0, mult=1, Total Energy=-4690.93551 Ha
C	-0.89512	 0.26240	 0.65454	
C	-0.73925	 1.56867	 1.21132	
C	-1.55140	 2.60867	 0.66336	
C	 0.41755	 1.89199	 2.06040	
C	-1.23215	 3.95836	 0.94346	
C	-0.16608	 4.19927	 1.81406	
C	 0.66551	 3.22954	 2.34565	
C	 0.51305	 5.41896	 1.83691	
C	 0.15757	 6.46810	 0.98238	
C	 0.08509	-0.72284	 0.93261	
C	 1.13194	-0.37335	 1.78895	
C	 1.40080	 0.91876	 2.27728	
C	 1.76823	 5.21020	 2.38929	
C	 6.09202	 4.77570	 2.35512	
C	 4.11411	 5.88227	 2.39514	
C	 6.67638	 2.42122	 2.28089	
C	 6.29250	 6.03856	 1.82615	
C	 7.00385	 3.76648	 2.06881	
C	 5.07388	 6.72007	 1.84675	
C	 7.58644	 1.46397	 1.79522	
C	 7.32765	 6.39347	 0.95733	
C	 8.16104	 4.09986	 1.22386	
C	 8.66408	 1.71736	 0.94348	
C	 8.30817	 5.41227	 0.67819	
C	 8.98146	 3.07089	 0.66822	
C	 3.30950	-0.15511	 2.24683	
C	 4.64603	-0.46345	 2.00264	
C	 2.33986	-1.05295	 1.77358	
C	 4.97634	-1.62046	 1.16892	
C	 5.61927	 0.50292	 2.24764	
C	 2.58711	-2.12018	 0.91005	
C	 6.28787	-1.76810	 0.62213	
C	 6.91743	 0.25027	 1.77785	
C	 7.27148	-0.78735	 0.91554	
C	 2.76813	 6.15357	 2.14464	
C	 1.13435	 7.45774	 0.72763	
C	 2.44117	 7.30792	 1.28661	
C	 4.82621	 7.79836	 0.99089	
C	 3.47523	 8.12449	 0.73210	
C	 3.94031	-2.43605	 0.61938	
Fe	 3.74195	 2.70710	 2.80547	
N	 2.76039	 1.07687	 2.56276	
N	 5.43644	 1.83923	 2.56230	
N	 4.72780	 4.63422	 2.75937	
N	 1.90097	 3.82354	 2.75419	
C	-1.69266	 5.04722	 0.15969	
C	-1.00239	 6.29654	 0.18015	
C	 0.84814	 8.43873	-0.28565	
C	 3.20538	 9.10952	-0.28174	
C	 5.90501	 8.26228	 0.19126	
C	 7.14899	 7.56225	 0.17376	
C	 9.27553	 5.70361	-0.34447	
C	 9.95440	 3.34542	-0.35143	
C	 9.13147	 0.64002	 0.13952	
C	 8.43828	-0.60616	 0.12495	
C	 6.57038	-2.72425	-0.40898	
C	 4.20599	-3.39681	-0.41196	
C	 1.50175	-2.57899	 0.11566	
C	 0.25676	-1.88369	 0.12737	
C	-1.86340	-0.01399	-0.36909	
C	-2.52472	 2.34915	-0.36214	
C	 1.87952	 9.29424	-0.71459	
C	10.12506	 4.67254	-0.78926	
C	 5.53183	-3.56368	-0.86001	
C	-2.70441	 1.02599	-0.80870	
C	 8.15585	 7.87283	-0.79951	
C	 9.20787	 6.98072	-0.99334	
C	10.57988	 2.23289	-1.00876	
C	10.15512	 0.92075	-0.82896	
C	 4.31972	 9.72922	-0.93629	
C	 5.63127	 9.29250	-0.76730	
C	-0.42366	 8.37965	-0.94371	
C	-1.30939	 7.31800	-0.77775	
C	-2.71043	 4.78326	-0.81612	
C	-3.13657	 3.47162	-1.01181	
C	-1.80830	-1.28830	-1.02798	
C	-0.75811	-2.18152	-0.84528	
C	 3.08460	-4.01256	-1.06662	
C	 1.77362	-3.59146	-0.86770	
C	 8.74289	-1.60989	-0.85759	
C	 7.84984	-2.65728	-1.06007	
C	-3.13320	 5.90489	-1.63038	
C	-2.47436	 7.09754	-1.61146	
C	 6.74053	 9.71772	-1.59791	
C	 7.92815	 9.04963	-1.61373	
C	10.58273	-0.18847	-1.65942	
C	 9.91862	-1.37794	-1.67361	
C	 0.65422	-4.01106	-1.68810	
C	-0.53608	-3.34850	-1.67680	
H	 8.71817	 9.36432	-2.30124	
H	 6.58589	10.56344	-2.27371	
H	 4.10959	10.48708	-1.69636	
H	 1.67420	10.02074	-1.50560	
H	-0.64183	 9.13524	-1.70374	
H	-2.78569	 7.89932	-2.28679	
H	-3.96853	 5.75811	-2.32071	
H	-3.88479	 3.27063	-1.78400	
H	-3.42196	 0.82791	-1.60989	
H	-2.55609	-1.50056	-1.79741	
H	-1.33410	-3.65665	-2.35818	
H	 0.80259	-4.84607	-2.37867	
H	 3.28845	-4.75481	-1.84383	
H	 5.73420	-4.27184	-1.66859	
H	 8.06920	-3.39528	-1.83707	
H	10.23411	-2.16634	-2.36280	
H	11.42598	-0.03101	-2.33784	
H	11.33097	 2.44597	-1.77475	
H	10.84239	 4.88156	-1.58785	
H	 9.95189	 7.20318	-1.76364	
H	 2.10517	 3.66862	 3.76941	
H	 4.63155	 4.38889	 3.77294	
111
charge=0, mult=1, Total Energy=-4690.94377 Ha
C	-0.91105	 0.27078	 0.65155	
C	-0.75661	 1.58642	 1.19912	
C	-1.56740	 2.62008	 0.64017	
C	 0.38589	 1.91639	 2.06252	
C	-1.25723	 3.96756	 0.91725	
C	-0.21215	 4.21531	 1.80446	
C	 0.61250	 3.24489	 2.36093	
C	 0.46744	 5.43823	 1.81646	
C	 0.13474	 6.46976	 0.94112	
C	 0.06378	-0.71584	 0.94501	
C	 1.10723	-0.36720	 1.81572	
C	 1.37122	 0.91812	 2.29511	
C	 1.72208	 5.24145	 2.38032	
C	 6.00799	 4.75064	 2.33173	
C	 4.09823	 5.81832	 2.33866	
C	 6.76707	 2.42388	 2.36568	
C	 6.27404	 6.04357	 1.87462	
C	 6.99472	 3.75662	 2.08832	
C	 5.05736	 6.72377	 1.87903	
C	 7.59399	 1.46212	 1.79783	
C	 7.32106	 6.40597	 1.01390	
C	 8.14082	 4.10009	 1.23527	
C	 8.64270	 1.72361	 0.91888	
C	 8.29720	 5.42412	 0.70889	
C	 8.95404	 3.07523	 0.66396	
C	 3.28117	-0.14978	 2.29250	
C	 4.64670	-0.46438	 2.05453	
C	 2.32394	-1.04749	 1.81410	
C	 4.96361	-1.60755	 1.18796	
C	 5.65714	 0.42760	 2.34971	
C	 2.57269	-2.11727	 0.94085	
C	 6.26698	-1.75143	 0.62334	
C	 6.91401	 0.23941	 1.78788	
C	 7.25018	-0.77835	 0.89794	
C	 2.73369	 6.13742	 2.10180	
C	 1.11886	 7.44709	 0.68548	
C	 2.42014	 7.29420	 1.25239	
C	 4.81204	 7.80744	 1.02216	
C	 3.46255	 8.12372	 0.72379	
C	 3.92331	-2.42875	 0.64254	
N	 2.70856	 1.06690	 2.59593	
N	 5.54169	 1.79407	 2.84841	
N	 4.66937	 4.59659	 2.62353	
N	 1.83574	 3.86753	 2.85833	
C	-1.70893	 5.05893	 0.11113	
C	-1.02394	 6.28994	 0.12272	
C	 0.84353	 8.43125	-0.33450	
C	 3.20441	 9.10487	-0.28921	
C	 5.89532	 8.28528	 0.24395	
C	 7.15595	 7.58130	 0.24006	
C	 9.26392	 5.72266	-0.30695	
C	 9.93249	 3.36073	-0.35874	
C	 9.09746	 0.64494	 0.09761	
C	 8.41219	-0.58593	 0.08716	
C	 6.54626	-2.71936	-0.41098	
C	 4.18538	-3.39377	-0.38487	
C	 1.49250	-2.58282	 0.15099	
C	 0.23191	-1.87884	 0.15335	
C	-1.87374	-0.01182	-0.37267	
C	-2.54176	 2.35061	-0.39077	
C	 1.86881	 9.27978	-0.74839	
C	10.11340	 4.67958	-0.77118	
C	 5.52263	-3.56137	-0.84187	
C	-2.72126	 1.03835	-0.82414	
C	 8.15761	 7.89452	-0.72823	
C	 9.21346	 6.99625	-0.93599	
C	10.55260	 2.24188	-1.03048	
C	10.12444	 0.93410	-0.87079	
C	 4.31194	 9.73241	-0.92151	
C	 5.63172	 9.30463	-0.72077	
C	-0.43621	 8.37047	-1.00266	
C	-1.32199	 7.31750	-0.84236	
C	-2.73182	 4.78483	-0.86594	
C	-3.15911	 3.47968	-1.04777	
C	-1.82097	-1.27538	-1.02137	
C	-0.76594	-2.17684	-0.82364	
C	 3.08037	-4.01136	-1.03115	
C	 1.75985	-3.58681	-0.82872	
C	 8.71399	-1.59823	-0.89271	
C	 7.82856	-2.64819	-1.07320	
C	-3.15300	 5.90642	-1.68504	
C	-2.49063	 7.09636	-1.67394	
C	 6.74433	 9.73388	-1.53870	
C	 7.93560	 9.06893	-1.54212	
C	10.54885	-0.17467	-1.70556	
C	 9.88613	-1.36444	-1.71588	
C	 0.65050	-4.00313	-1.65764	
C	-0.54077	-3.33823	-1.65514	
H	 8.72947	 9.38358	-2.22549	
H	 6.59259	10.57616	-2.21974	
H	 4.11324	10.48492	-1.68996	
H	 1.67560	10.00749	-1.54166	
H	-0.64859	 9.12974	-1.76101	
H	-2.80203	 7.89645	-2.35138	
H	-3.99144	 5.75932	-2.37167	
H	-3.91080	 3.27101	-1.81468	
H	-3.43602	 0.83104	-1.62557	
H	-2.55934	-1.49096	-1.79890	
H	-1.33198	-3.64199	-2.34648	
H	 0.80497	-4.83451	-2.35134	
H	 3.28213	-4.75152	-1.81072	
H	 5.71884	-4.27658	-1.64570	
H	 8.04374	-3.39535	-1.84272	
H	10.20018	-2.15397	-2.40439	
H	11.39024	-0.01705	-2.38622	
H	11.30756	 2.46236	-1.79083	
H	10.83130	 4.89920	-1.56650	
H	 9.95488	 7.22413	-1.70707	
H	 1.83548	 3.85724	 3.88887	
H	 5.53829	 1.78763	 3.87901	
Fe	 3.68869	 2.83080	 2.69497	
109
charge=0, mult=1, Total Energy=-4689.78909 Ha
C	-0.89197	 0.26272	 0.66697	
C	-0.73433	 1.56797	 1.22812	
C	-1.55764	 2.60546	 0.68996	
C	 0.42951	 1.89012	 2.06255	
C	-1.24556	 3.95686	 0.98555	
C	-0.18223	 4.20457	 1.85469	
C	 0.73252	 3.23474	 2.31471	
C	 0.49178	 5.41375	 1.86537	
C	 0.14998	 6.46052	 1.00796	
C	 0.08575	-0.72764	 0.93979	
C	 1.12465	-0.39571	 1.81072	
C	 1.39494	 0.90116	 2.29456	
C	 1.79419	 5.13910	 2.33121	
C	 6.03145	 4.74058	 2.32235	
C	 4.12710	 5.80231	 2.33456	
C	 6.69546	 2.40742	 2.30216	
C	 6.30105	 6.04697	 1.86455	
C	 6.99706	 3.75646	 2.07217	
C	 5.09193	 6.72116	 1.87248	
C	 7.60864	 1.44674	 1.82034	
C	 7.33817	 6.39593	 0.99841	
C	 8.15894	 4.09501	 1.24154	
C	 8.66941	 1.71131	 0.95282	
C	 8.31512	 5.41080	 0.70468	
C	 8.98107	 3.06807	 0.68217	
C	 3.29960	-0.16068	 2.28293	
C	 4.64640	-0.46036	 2.03695	
C	 2.33387	-1.06985	 1.80321	
C	 4.97573	-1.61504	 1.19232	
C	 5.63360	 0.50278	 2.28598	
C	 2.58907	-2.12337	 0.92421	
C	 6.28554	-1.76663	 0.63980	
C	 6.93449	 0.23755	 1.80988	
C	 7.27374	-0.79203	 0.93088	
C	 2.78009	 6.10715	 2.09849	
C	 1.13726	 7.44081	 0.73313	
C	 2.44858	 7.27853	 1.27871	
C	 4.83472	 7.79196	 1.01530	
C	 3.48021	 8.10669	 0.73698	
C	 3.94289	-2.43247	 0.63667	
N	 2.72749	 1.04851	 2.60963	
N	 5.48363	 1.83204	 2.61303	
N	 4.69924	 4.58649	 2.63414	
N	 1.94572	 3.80367	 2.63066	
C	-1.70335	 5.04249	 0.19187	
C	-1.00808	 6.28996	 0.20314	
C	 0.85505	 8.41027	-0.28491	
C	 3.21339	 9.08053	-0.28099	
C	 5.91162	 8.25638	 0.21368	
C	 7.15890	 7.56072	 0.20525	
C	 9.27307	 5.70150	-0.32187	
C	 9.94340	 3.34345	-0.34452	
C	 9.12495	 0.64133	 0.13697	
C	 8.42950	-0.60593	 0.12607	
C	 6.56505	-2.71586	-0.39795	
C	 4.20716	-3.38615	-0.40096	
C	 1.51045	-2.57222	 0.11590	
C	 0.26315	-1.87677	 0.12373	
C	-1.85237	-0.00820	-0.36275	
C	-2.52252	 2.34986	-0.33939	
C	 1.88979	 9.25633	-0.72725	
C	10.11412	 4.67054	-0.78207	
C	 5.52941	-3.55323	-0.85405	
C	-2.69439	 1.03126	-0.80148	
C	 8.16351	 7.87128	-0.77521	
C	 9.21130	 6.98005	-0.97306	
C	10.55989	 2.23585	-1.01931	
C	10.13760	 0.92348	-0.84398	
C	 4.32673	 9.70444	-0.93952	
C	 5.63767	 9.28005	-0.75806	
C	-0.41811	 8.35571	-0.94720	
C	-1.31056	 7.30544	-0.76867	
C	-2.71845	 4.77913	-0.79168	
C	-3.14079	 3.47021	-0.99132	
C	-1.79214	-1.27391	-1.03852	
C	-0.74366	-2.16842	-0.86040	
C	 3.09258	-3.99714	-1.06919	
C	 1.78214	-3.57653	-0.87646	
C	 8.72929	-1.60218	-0.86623	
C	 7.83617	-2.64852	-1.06278	
C	-3.14147	 5.89872	-1.61021	
C	-2.47886	 7.08787	-1.59928	
C	 6.74826	 9.70983	-1.58529	
C	 7.93717	 9.04672	-1.59332	
C	10.55808	-0.17985	-1.68550	
C	 9.89515	-1.36879	-1.69592	
C	 0.67002	-3.99015	-1.70974	
C	-0.51902	-3.32738	-1.70206	
H	 8.73043	 9.36091	-2.27715	
H	 6.59184	10.55346	-2.26312	
H	 4.11455	10.45754	-1.70369	
H	 1.68655	 9.97660	-1.52460	
H	-0.63145	 9.10810	-1.71172	
H	-2.78751	 7.88855	-2.27695	
H	-3.97912	 5.74963	-2.29705	
H	-3.88697	 3.26628	-1.76449	
H	-3.40753	 0.83660	-1.60734	
H	-2.53759	-1.47851	-1.81218	
H	-1.31367	-3.62802	-2.39034	
H	 0.82528	-4.82003	-2.40460	
H	 3.30321	-4.73472	-1.84877	
H	 5.73063	-4.25772	-1.66588	
H	 8.04701	-3.38566	-1.84269	
H	10.20140	-2.15618	-2.39005	
H	11.39373	-0.01733	-2.37174	
H	11.30408	 2.45459	-1.79033	
H	10.82533	 4.88025	-1.58584	
H	 9.95506	 7.19952	-1.74426	
Fe	 3.71446	 2.81702	 2.75255	
111
charge=0, mult=3, Total Energy=-4690.97413 Ha
C	-4.41144	-2.75896	-0.10031	
C	-4.25613	-1.47102	 0.50076	
C	-5.13812	-0.43967	 0.05048	
C	-3.05499	-1.14523	 1.27839	
C	-4.84505	 0.90888	 0.37569	
C	-3.73869	 1.15644	 1.18906	
C	-2.77478	 0.19825	 1.56409	
C	-3.09896	 2.38460	 1.20505	
C	-3.51855	 3.45023	 0.40645	
C	-3.39177	-3.72858	 0.07388	
C	-2.31137	-3.39686	 0.89215	
C	-2.04982	-2.11313	 1.41321	
C	-1.76635	 2.13376	 1.58536	
C	 2.47332	 1.85510	 1.32295	
C	 0.54333	 2.86245	 1.47794	
C	 3.19978	-0.45681	 1.17716	
C	 2.67873	 3.18299	 0.89556	
C	 3.45016	 0.90883	 0.98257	
C	 1.45446	 3.82232	 0.99653	
C	 4.10743	-1.37132	 0.60430	
C	 3.65566	 3.59400	-0.01187	
C	 4.55201	 1.31112	 0.10070	
C	 5.11005	-1.04417	-0.30934	
C	 4.64145	 2.64953	-0.39454	
C	 5.36878	 0.33016	-0.54338	
C	-0.11999	-3.11871	 1.24373	
C	 1.21713	-3.37188	 0.91153	
C	-1.08694	-4.03509	 0.78677	
C	 1.52727	-4.48331	 0.00472	
C	 2.19080	-2.39154	 1.14150	
C	-0.85593	-5.04784	-0.14613	
C	 2.80654	-4.57603	-0.62593	
C	 3.46752	-2.59946	 0.58417	
C	 3.78300	-3.58510	-0.35299	
C	-0.82241	 3.13697	 1.33194	
C	-2.57668	 4.46788	 0.11156	
C	-1.23220	 4.32528	 0.57485	
C	 1.11948	 4.91501	 0.19465	
C	-0.25618	 5.20060	 0.00575	
C	 0.48575	-5.30770	-0.52273	
Fe	 0.23800	-0.14888	 1.83059	
N	-0.70516	-1.94014	 1.65569	
N	 2.02529	-1.08095	 1.53400	
N	 1.16575	 1.65393	 1.70554	
N	-1.56236	 0.79315	 1.83363	
C	-5.37754	 2.00804	-0.35054	
C	-4.71702	 3.27429	-0.33504	
C	-2.94375	 5.46342	-0.85346	
C	-0.60772	 6.20128	-0.95969	
C	 2.13582	 5.43864	-0.64785	
C	 3.39922	 4.78030	-0.75084	
C	 5.53149	 3.00531	-1.46074	
C	 6.26337	 0.67108	-1.61061	
C	 5.54646	-2.06945	-1.19109	
C	 4.88565	-3.33544	-1.21267	
C	 3.05061	-5.47690	-1.71493	
C	 0.71425	-6.21364	-1.61094	
C	-1.96833	-5.49814	-0.90560	
C	-3.23157	-4.84067	-0.79595	
C	-5.42488	-3.02101	-1.08003	
C	-6.15612	-0.68658	-0.92841	
C	-1.95946	 6.35400	-1.32298	
C	 6.37321	 2.01756	-2.00625	
C	 2.01244	-6.32558	-2.14435	
C	-6.32055	-1.99227	-1.42847	
C	 4.33788	 5.15540	-1.77286	
C	 5.39769	 4.30309	-2.06011	
C	 6.86965	-0.39170	-2.36175	
C	 6.49343	-1.72173	-2.21522	
C	 0.44868	 6.87935	-1.65655	
C	 1.77912	 6.48692	-1.56465	
C	-4.25122	 5.39445	-1.44280	
C	-5.10329	 4.31313	-1.25058	
C	-6.44257	 1.75041	-1.28087	
C	-6.84151	 0.43736	-1.50175	
C	-5.37051	-4.25803	-1.80687	
C	-4.28782	-5.12621	-1.72824	
C	-0.42136	-6.83018	-2.23685	
C	-1.72918	-6.45557	-1.95098	
C	 5.15416	-4.28385	-2.25911	
C	 4.27929	-5.34757	-2.44649	
C	-6.94323	 2.88441	-2.03274	
C	-6.31257	 4.09086	-2.01862	
C	 2.82841	 6.97745	-2.43650	
C	 4.03304	 6.35072	-2.53450	
C	 6.89420	-2.77912	-3.12250	
C	 6.26360	-3.98546	-3.14326	
C	-2.87762	-6.87010	-2.73264	
C	-4.08221	-6.24460	-2.62742	
H	 4.77700	 6.71170	-3.24990	
H	 2.61018	 7.83883	-3.07368	
H	 0.17290	 7.65234	-2.37935	
H	-2.22779	 7.09531	-2.08075	
H	-4.52935	 6.16640	-2.16581	
H	-6.68157	 4.90481	-2.64868	
H	-7.81616	 2.73457	-2.67395	
H	-7.62762	 0.23870	-2.23574	
H	-7.07619	-2.17885	-2.19663	
H	-6.15654	-4.45626	-2.54104	
H	-4.90829	-6.54251	-3.27895	
H	-2.74170	-7.66761	-3.46827	
H	-0.23799	-7.53136	-3.05594	
H	 2.18526	-6.99294	-2.99323	
H	 4.46483	-6.04813	-3.26558	
H	 6.55009	-4.73620	-3.88479	
H	 7.68460	-2.56612	-3.84740	
H	 7.56246	-0.12226	-3.16389	
H	 7.03202	 2.27758	-2.83940	
H	 6.09088	 4.57121	-2.86239	
H	 0.70665	-0.65284	 4.25814	
H	 0.42699	 0.04265	 4.40770	
111
charge=0, mult=3, Total Energy=-4690.92152 Ha
C	-0.90919	 0.25512	 0.68144	
C	-0.75640	 1.56411	 1.23735	
C	-1.56917	 2.59893	 0.68131	
C	 0.39321	 1.89354	 2.09382	
C	-1.25371	 3.94701	 0.95221	
C	-0.20044	 4.19471	 1.83722	
C	 0.61998	 3.23095	 2.39425	
C	 0.48059	 5.41806	 1.84413	
C	 0.14803	 6.45067	 0.96849	
C	 0.07379	-0.72249	 0.95448	
C	 1.12757	-0.36852	 1.80914	
C	 1.38803	 0.91617	 2.30132	
C	 1.73527	 5.21336	 2.39787	
C	 6.03061	 4.71629	 2.30229	
C	 4.11133	 5.77281	 2.33450	
C	 6.72123	 2.39777	 2.29640	
C	 6.28940	 6.01604	 1.86266	
C	 7.00996	 3.73990	 2.05922	
C	 5.07174	 6.68595	 1.87204	
C	 7.62970	 1.43762	 1.82252	
C	 7.34006	 6.38068	 1.01018	
C	 8.17408	 4.08556	 1.24312	
C	 8.69295	 1.70694	 0.95425	
C	 8.32335	 5.40555	 0.71506	
C	 9.00091	 3.06059	 0.68693	
C	 3.31020	-0.14152	 2.24901	
C	 4.65571	-0.46099	 2.00565	
C	 2.34103	-1.04489	 1.78530	
C	 4.97882	-1.60748	 1.17014	
C	 5.64395	 0.49825	 2.25854	
C	 2.59064	-2.10850	 0.91624	
C	 6.29269	-1.76260	 0.61731	
C	 6.94963	 0.22914	 1.80009	
C	 7.28292	-0.79603	 0.91538	
C	 2.75151	 6.11263	 2.11977	
C	 1.13321	 7.42739	 0.71218	
C	 2.43708	 7.27084	 1.27635	
C	 4.82524	 7.77323	 1.02598	
C	 3.47730	 8.09695	 0.74009	
C	 3.93888	-2.42364	 0.62019	
Fe	 3.76591	 2.77654	 2.73584	
N	 2.74484	 1.06830	 2.58567	
N	 5.49337	 1.82240	 2.58360	
N	 4.69045	 4.54994	 2.60699	
N	 1.84522	 3.84707	 2.85321	
C	-1.70171	 5.03129	 0.14736	
C	-1.01133	 6.27496	 0.15683	
C	 0.85568	 8.40823	-0.30762	
C	 3.21713	 9.08071	-0.26953	
C	 5.91157	 8.25202	 0.24302	
C	 7.16641	 7.55256	 0.23212	
C	 9.28874	 5.70601	-0.30445	
C	 9.96531	 3.34512	-0.34037	
C	 9.14113	 0.63830	 0.12819	
C	 8.44571	-0.60656	 0.11143	
C	 6.56544	-2.71137	-0.42291	
C	 4.19938	-3.38477	-0.41223	
C	 1.49918	-2.57507	 0.12978	
C	 0.24749	-1.87986	 0.14799	
C	-1.87974	-0.02690	-0.34006	
C	-2.54271	 2.33340	-0.34727	
C	 1.88714	 9.26373	-0.72273	
C	10.13410	 4.67198	-0.76784	
C	 5.52675	-3.55449	-0.86870	
C	-2.72510	 1.01215	-0.78530	
C	 8.17200	 7.87343	-0.73788	
C	 9.22732	 6.98161	-0.94305	
C	10.57751	 2.23996	-1.02248	
C	10.15210	 0.92613	-0.85455	
C	 4.32884	 9.70937	-0.90548	
C	 5.64601	 9.27921	-0.71569	
C	-0.41439	 8.34834	-0.97445	
C	-1.30667	 7.28812	-0.81122	
C	-2.71735	 4.76288	-0.83124	
C	-3.14845	 3.45022	-1.01134	
C	-1.82437	-1.29235	-0.99884	
C	-0.76623	-2.18492	-0.82015	
C	 3.08192	-4.00162	-1.05847	
C	 1.76401	-3.58117	-0.85236	
C	 8.73527	-1.59540	-0.88715	
C	 7.83679	-2.64198	-1.08629	
C	-3.12913	 5.87395	-1.66171	
C	-2.46414	 7.06495	-1.65163	
C	 6.75610	 9.71428	-1.53572	
C	 7.94738	 9.05127	-1.54702	
C	10.56377	-0.17081	-1.70612	
C	 9.89612	-1.35867	-1.72111	
C	 0.64905	-4.00239	-1.67202	
C	-0.54536	-3.34406	-1.65626	
H	 8.74018	 9.37019	-2.22927	
H	 6.60071	10.56112	-2.20993	
H	 4.12686	10.46756	-1.66732	
H	 1.69173	 9.99346	-1.51316	
H	-0.62567	 9.10162	-1.73866	
H	-2.76654	 7.86016	-2.33851	
H	-3.95955	 5.72194	-2.35658	
H	-3.89586	 3.24214	-1.78241	
H	-3.44430	 0.80816	-1.58341	
H	-2.57349	-1.50779	-1.76597	
H	-1.34350	-3.65028	-2.33806	
H	 0.80076	-4.83306	-2.36693	
H	 3.28173	-4.74257	-1.83780	
H	 5.72443	-4.26209	-1.67853	
H	 8.04582	-3.37356	-1.87203	
H	10.19604	-2.14052	-2.42436	
H	11.39490	-0.00584	-2.39729	
H	11.32072	 2.46102	-1.79393	
H	10.84760	 4.88827	-1.56806	
H	 9.97048	 7.21119	-1.71187	
H	 1.94801	 3.79010	 3.87603	
H	 3.73898	 2.87167	 4.19955	
111
charge=0, mult=3, Total Energy=-4690.95871 Ha
C	-0.89524	 0.25459	 0.64772	
C	-0.73693	 1.56607	 1.20918	
C	-1.54736	 2.60702	 0.65478	
C	 0.40225	 1.88697	 2.07415	
C	-1.22941	 3.95229	 0.93347	
C	-0.17573	 4.19636	 1.81834	
C	 0.63578	 3.23074	 2.37653	
C	 0.50833	 5.42456	 1.84137	
C	 0.16038	 6.46612	 0.97426	
C	 0.07655	-0.73103	 0.92447	
C	 1.12012	-0.39188	 1.79262	
C	 1.38375	 0.89260	 2.28825	
C	 1.74325	 5.23768	 2.43050	
C	 6.11573	 4.78761	 2.38081	
C	 4.11969	 5.91224	 2.43458	
C	 6.70683	 2.40730	 2.29195	
C	 6.30100	 6.03686	 1.82751	
C	 7.02164	 3.76878	 2.08035	
C	 5.07275	 6.72111	 1.84828	
C	 7.61003	 1.45272	 1.80469	
C	 7.32789	 6.38374	 0.94497	
C	 8.16285	 4.09524	 1.22125	
C	 8.67913	 1.71375	 0.93961	
C	 8.30642	 5.40712	 0.66814	
C	 8.98892	 3.06284	 0.66355	
C	 3.29875	-0.17915	 2.25673	
C	 4.65015	-0.47703	 2.00513	
C	 2.33442	-1.07427	 1.78109	
C	 4.97673	-1.61961	 1.16844	
C	 5.64152	 0.48881	 2.25746	
C	 2.59044	-2.13407	 0.90480	
C	 6.29510	-1.77252	 0.61966	
C	 6.93472	 0.23422	 1.78876	
C	 7.27808	-0.80197	 0.91373	
C	 2.76351	 6.16700	 2.17150	
C	 1.13476	 7.45248	 0.72530	
C	 2.44157	 7.30379	 1.29242	
C	 4.82325	 7.79113	 0.98130	
C	 3.47649	 8.11805	 0.72901	
C	 3.93795	-2.44258	 0.61529	
Fe	 3.72468	 2.75908	 2.68115	
N	 2.72552	 1.02987	 2.59568	
N	 5.49094	 1.82008	 2.58934	
N	 4.75505	 4.68135	 2.87735	
N	 1.84818	 3.85682	 2.87382	
C	-1.69301	 5.04499	 0.14638	
C	-1.00189	 6.29433	 0.16741	
C	 0.84575	 8.44042	-0.28476	
C	 3.20518	 9.11059	-0.28112	
C	 5.90404	 8.25625	 0.17710	
C	 7.14939	 7.55722	 0.15841	
C	 9.27996	 5.70160	-0.35507	
C	 9.96210	 3.33959	-0.35824	
C	 9.14335	 0.63340	 0.13240	
C	 8.44704	-0.61801	 0.11935	
C	 6.57766	-2.73393	-0.41148	
C	 4.20666	-3.40786	-0.41586	
C	 1.50220	-2.59137	 0.10599	
C	 0.25215	-1.89289	 0.11605	
C	-1.86559	-0.02060	-0.37710	
C	-2.52785	 2.34669	-0.37079	
C	 1.87550	 9.30542	-0.70642	
C	10.13832	 4.67221	-0.79269	
C	 5.53859	-3.58322	-0.85713	
C	-2.71557	 1.02084	-0.81146	
C	 8.15019	 7.86847	-0.81087	
C	 9.21357	 6.97316	-1.00048	
C	10.58312	 2.23597	-1.01622	
C	10.15572	 0.91336	-0.83896	
C	 4.31199	 9.72795	-0.93524	
C	 5.63242	 9.28511	-0.77499	
C	-0.41916	 8.38420	-0.94179	
C	-1.30979	 7.31318	-0.78434	
C	-2.70642	 4.78428	-0.82493	
C	-3.13958	 3.46372	-1.01614	
C	-1.81139	-1.28474	-1.03753	
C	-0.75316	-2.18556	-0.85874	
C	 3.09475	-4.02003	-1.07109	
C	 1.77306	-3.59352	-0.87768	
C	 8.74699	-1.61200	-0.86421	
C	 7.84756	-2.66918	-1.06219	
C	-3.12272	 5.89701	-1.64484	
C	-2.46219	 7.09365	-1.62532	
C	 6.72975	 9.70443	-1.61381	
C	 7.92089	 9.03402	-1.63100	
C	10.57295	-0.18431	-1.68024	
C	 9.90712	-1.37737	-1.69230	
C	 0.66547	-4.00229	-1.71012	
C	-0.52824	-3.33742	-1.70092	
H	 8.70574	 9.34251	-2.32719	
H	 6.57055	10.54331	-2.29697	
H	 4.10132	10.48786	-1.69314	
H	 1.66810	10.04036	-1.48885	
H	-0.63760	 9.14184	-1.69972	
H	-2.76694	 7.89174	-2.30789	
H	-3.95095	 5.74742	-2.34308	
H	-3.88885	 3.26437	-1.78765	
H	-3.43838	 0.82169	-1.60751	
H	-2.55630	-1.49499	-1.81041	
H	-1.31938	-3.63594	-2.39451	
H	 0.81910	-4.82752	-2.41132	
H	 3.29853	-4.75997	-1.85058	
H	 5.74295	-4.29702	-1.66011	
H	 8.06602	-3.40476	-1.84179	
H	10.21264	-2.16015	-2.39239	
H	11.40510	-0.02199	-2.37113	
H	11.33018	 2.44864	-1.78638	
H	10.86002	 4.88241	-1.58688	
H	 9.95676	 7.19782	-1.77087	
H	 1.90114	 3.79154	 3.90112	
H	 4.74514	 4.60023	 3.90470	
111
charge=0, mult=3, Total Energy=-4690.96054 Ha
C	-0.90598	 0.27860	 0.64549	
C	-0.75478	 1.59273	 1.19878	
C	-1.56834	 2.62571	 0.64115	
C	 0.38467	 1.92315	 2.06674	
C	-1.26350	 3.97356	 0.92144	
C	-0.22441	 4.22363	 1.81487	
C	 0.59975	 3.25353	 2.37413	
C	 0.45431	 5.44825	 1.82829	
C	 0.12573	 6.47706	 0.94811	
C	 0.07037	-0.70662	 0.93459	
C	 1.11434	-0.35711	 1.80428	
C	 1.37408	 0.92412	 2.29330	
C	 1.70775	 5.25397	 2.39656	
C	 6.00376	 4.74410	 2.32685	
C	 4.09117	 5.82106	 2.34167	
C	 6.78056	 2.41448	 2.38142	
C	 6.26669	 6.03407	 1.86334	
C	 6.99485	 3.74896	 2.09186	
C	 5.05085	 6.71773	 1.87134	
C	 7.60696	 1.45322	 1.80983	
C	 7.31401	 6.39707	 1.00328	
C	 8.13769	 4.09332	 1.23383	
C	 8.64848	 1.71739	 0.92327	
C	 8.29091	 5.41603	 0.70190	
C	 8.95411	 3.06940	 0.66439	
C	 3.28807	-0.15090	 2.29296	
C	 4.65578	-0.47030	 2.06497	
C	 2.33054	-1.04008	 1.80470	
C	 4.97035	-1.61041	 1.19315	
C	 5.67272	 0.41381	 2.36967	
C	 2.57874	-2.11185	 0.93351	
C	 6.27434	-1.75626	 0.62947	
C	 6.92795	 0.22858	 1.80171	
C	 7.25936	-0.78565	 0.90577	
C	 2.72484	 6.14421	 2.11194	
C	 1.11146	 7.45233	 0.69143	
C	 2.41326	 7.29823	 1.25813	
C	 4.80602	 7.80333	 1.01626	
C	 3.45678	 8.12344	 0.72380	
C	 3.92909	-2.42702	 0.64142	
N	 2.71222	 1.06374	 2.60596	
N	 5.56505	 1.77704	 2.87103	
N	 4.66485	 4.59945	 2.63078	
N	 1.81610	 3.88216	 2.87187	
C	-1.71489	 5.06472	 0.11419	
C	-1.03123	 6.29602	 0.12698	
C	 0.83713	 8.43517	-0.33050	
C	 3.19871	 9.10422	-0.28981	
C	 5.88854	 8.27830	 0.23577	
C	 7.14869	 7.57250	 0.23008	
C	 9.25752	 5.71482	-0.31413	
C	 9.93088	 3.35506	-0.36032	
C	 9.10324	 0.63905	 0.10098	
C	 8.41946	-0.59210	 0.09200	
C	 6.55265	-2.72290	-0.40676	
C	 4.19104	-3.39199	-0.38628	
C	 1.49919	-2.57493	 0.14201	
C	 0.23891	-1.86945	 0.14316	
C	-1.86859	-0.00422	-0.37888	
C	-2.54110	 2.35611	-0.39175	
C	 1.86258	 9.28177	-0.74665	
C	10.10945	 4.67274	-0.77604	
C	 5.52888	-3.56266	-0.84043	
C	-2.71859	 1.04498	-0.82803	
C	 8.14933	 7.88532	-0.73867	
C	 9.20561	 6.98674	-0.94533	
C	10.55346	 2.23694	-1.03087	
C	10.12812	 0.92877	-0.86948	
C	 4.30556	 9.72811	-0.92568	
C	 5.62540	 9.29776	-0.72829	
C	-0.44247	 8.37540	-0.99898	
C	-1.32855	 7.32294	-0.83908	
C	-2.73578	 4.79003	-0.86478	
C	-3.16056	 3.48452	-1.04790	
C	-1.81409	-1.26594	-1.02996	
C	-0.75825	-2.16739	-0.83380	
C	 3.08675	-4.00604	-1.03605	
C	 1.76608	-3.57909	-0.83697	
C	 8.72066	-1.60379	-0.88879	
C	 7.83496	-2.65319	-1.06895	
C	-3.15762	 5.91127	-1.68389	
C	-2.49624	 7.10166	-1.67184	
C	 6.73655	 9.72482	-1.54907	
C	 7.92721	 9.05872	-1.55376	
C	10.55348	-0.17973	-1.70396	
C	 9.89190	-1.37002	-1.71308	
C	 0.65801	-3.99344	-1.66831	
C	-0.53284	-3.32767	-1.66658	
H	 8.72032	 9.37186	-2.23867	
H	 6.58434	10.56651	-2.23069	
H	 4.10644	10.48038	-1.69425	
H	 1.66939	10.00889	-1.54042	
H	-0.65377	 9.13447	-1.75781	
H	-2.80739	 7.90180	-2.34930	
H	-3.99529	 5.76342	-2.37126	
H	-3.91110	 3.27484	-1.81563	
H	-3.43313	 0.83808	-1.62970	
H	-2.55239	-1.48091	-1.80770	
H	-1.32345	-3.63016	-2.35911	
H	 0.81285	-4.82421	-2.36261	
H	 3.28905	-4.74620	-1.81546	
H	 5.72533	-4.27734	-1.64463	
H	 8.04911	-3.40025	-1.83882	
H	10.20574	-2.15975	-2.40142	
H	11.39410	-0.02132	-2.38535	
H	11.30724	 2.45842	-1.79208	
H	10.82704	 4.89193	-1.57171	
H	 9.94687	 7.21394	-1.71675	
H	 1.83866	 3.85773	 3.90221	
H	 5.54639	 1.78099	 3.90102	
Fe	 3.68802	 2.83055	 2.70121	
109
charge=0, mult=3, Total Energy=-4689.80744 Ha
C	-0.89309	 0.26218	 0.66712	
C	-0.73595	 1.56761	 1.22685	
C	-1.55882	 2.60547	 0.69006	
C	 0.42929	 1.89039	 2.05796	
C	-1.24550	 3.95637	 0.98575	
C	-0.17956	 4.20347	 1.85226	
C	 0.73357	 3.23279	 2.30992	
C	 0.49422	 5.41224	 1.86293	
C	 0.15051	 6.46060	 1.00790	
C	 0.08531	-0.72727	 0.93999	
C	 1.12614	-0.39313	 1.80805	
C	 1.39462	 0.90384	 2.28891	
C	 1.79655	 5.13966	 2.32656	
C	 6.03192	 4.73840	 2.31779	
C	 4.12505	 5.80145	 2.33001	
C	 6.69420	 2.40967	 2.29677	
C	 6.29959	 6.04467	 1.86236	
C	 6.99722	 3.75659	 2.06779	
C	 5.09078	 6.71858	 1.87021	
C	 7.60591	 1.44805	 1.81763	
C	 7.33848	 6.39558	 0.99877	
C	 8.16052	 4.09554	 1.24039	
C	 8.66944	 1.71189	 0.95297	
C	 8.31616	 5.41143	 0.70495	
C	 8.98224	 3.06819	 0.68230	
C	 3.30173	-0.15915	 2.27685	
C	 4.64634	-0.46023	 2.03157	
C	 2.33505	-1.06692	 1.80029	
C	 4.97603	-1.61630	 1.19018	
C	 5.63103	 0.50265	 2.28012	
C	 2.58944	-2.12314	 0.92392	
C	 6.28603	-1.76732	 0.63912	
C	 6.93198	 0.23929	 1.80695	
C	 7.27325	-0.79207	 0.93050	
C	 2.78012	 6.10744	 2.09432	
C	 1.13685	 7.44150	 0.73288	
C	 2.44829	 7.27988	 1.27725	
C	 4.83433	 7.79177	 1.01538	
C	 3.48028	 8.10753	 0.73682	
C	 3.94279	-2.43332	 0.63605	
N	 2.72936	 1.05261	 2.60107	
N	 5.47979	 1.83404	 2.60487	
N	 4.69762	 4.58329	 2.62784	
N	 1.94917	 3.80213	 2.62406	
C	-1.70391	 5.04269	 0.19336	
C	-1.00853	 6.29012	 0.20446	
C	 0.85439	 8.41136	-0.28475	
C	 3.21339	 9.08185	-0.28074	
C	 5.91199	 8.25681	 0.21519	
C	 7.15932	 7.56128	 0.20692	
C	 9.27473	 5.70238	-0.32098	
C	 9.94529	 3.34365	-0.34369	
C	 9.12567	 0.64113	 0.13847	
C	 8.43012	-0.60611	 0.12729	
C	 6.56583	-2.71706	-0.39808	
C	 4.20715	-3.38763	-0.40101	
C	 1.50995	-2.57279	 0.11732	
C	 0.26257	-1.87745	 0.12538	
C	-1.85414	-0.00908	-0.36191	
C	-2.52440	 2.34972	-0.33863	
C	 1.88958	 9.25732	-0.72677	
C	10.11582	 4.67112	-0.78077	
C	 5.52968	-3.55437	-0.85381	
C	-2.69614	 1.03072	-0.80021	
C	 8.16450	 7.87234	-0.77277	
C	 9.21259	 6.98137	-0.97112	
C	10.56177	 2.23555	-1.01740	
C	10.13912	 0.92314	-0.84159	
C	 4.32731	 9.70566	-0.93822	
C	 5.63820	 9.28109	-0.75593	
C	-0.41910	 8.35637	-0.94608	
C	-1.31147	 7.30591	-0.76679	
C	-2.71971	 4.77946	-0.78942	
C	-3.14252	 3.47055	-0.98954	
C	-1.79365	-1.27538	-1.03646	
C	-0.74491	-2.16972	-0.85781	
C	 3.09185	-3.99866	-1.06793	
C	 1.78144	-3.57790	-0.87427	
C	 8.73046	-1.60278	-0.86433	
C	 7.83742	-2.64931	-1.06174	
C	-3.14302	 5.89930	-1.60735	
C	-2.48029	 7.08843	-1.59660	
C	 6.74923	 9.71124	-1.58234	
C	 7.93821	 9.04822	-1.59023	
C	10.56005	-0.18055	-1.68235	
C	 9.89702	-1.36950	-1.69299	
C	 0.66868	-3.99208	-1.70641	
C	-0.52042	-3.32938	-1.69856	
H	 8.73160	 9.36281	-2.27373	
H	 6.59306	10.55510	-2.25995	
H	 4.11583	10.45894	-1.70240	
H	 1.68624	 9.97768	-1.52402	
H	-0.63323	 9.10849	-1.71063	
H	-2.78926	 7.88914	-2.27408	
H	-3.98098	 5.75044	-2.29385	
H	-3.88909	 3.26746	-1.76255	
H	-3.40968	 0.83602	-1.60572	
H	-2.53912	-1.48086	-1.80987	
H	-1.31532	-3.63067	-2.38627	
H	 0.82351	-4.82242	-2.40082	
H	 3.30167	-4.73661	-1.84738	
H	 5.73104	-4.25908	-1.66542	
H	 8.04923	-3.38625	-1.84158	
H	10.20382	-2.15697	-2.38677	
H	11.39616	-0.01833	-2.36808	
H	11.30642	 2.45350	-1.78819	
H	10.82739	 4.88091	-1.58421	
H	 9.95626	 7.20165	-1.74218	
Fe	 3.71436	 2.81723	 2.75123	
111
charge=2, mult=5, Total Energy=-4690.58533 Ha
C	-4.41059	-2.75950	-0.08886	
C	-4.26060	-1.47133	 0.50940	
C	-5.13996	-0.43788	 0.06476	
C	-3.06061	-1.14418	 1.27117	
C	-4.84284	 0.90480	 0.38915	
C	-3.72901	 1.15212	 1.19706	
C	-2.77515	 0.19248	 1.56084	
C	-3.08595	 2.38056	 1.21138	
C	-3.51005	 3.45191	 0.41972	
C	-3.39082	-3.72194	 0.08418	
C	-2.30360	-3.38347	 0.89468	
C	-2.05124	-2.10157	 1.40031	
C	-1.75744	 2.13690	 1.58379	
C	 2.48409	 1.84791	 1.30120	
C	 0.54193	 2.85759	 1.46332	
C	 3.20899	-0.44754	 1.16369	
C	 2.68203	 3.17298	 0.89177	
C	 3.46440	 0.91141	 0.96422	
C	 1.45519	 3.81071	 0.99421	
C	 4.10826	-1.36490	 0.60435	
C	 3.66527	 3.58971	-0.00999	
C	 4.56640	 1.31339	 0.09806	
C	 5.11852	-1.03902	-0.30524	
C	 4.65043	 2.65193	-0.39315	
C	 5.38033	 0.32946	-0.54104	
C	-0.10882	-3.10991	 1.23221	
C	 1.22374	-3.37138	 0.90193	
C	-1.07670	-4.02007	 0.78797	
C	 1.53392	-4.48452	 0.01158	
C	 2.19200	-2.39148	 1.13437	
C	-0.84656	-5.04364	-0.13585	
C	 2.81378	-4.57571	-0.61566	
C	 3.46524	-2.59327	 0.58533	
C	 3.78565	-3.58642	-0.34463	
C	-0.81955	 3.13959	 1.32387	
C	-2.57346	 4.46779	 0.12462	
C	-1.22827	 4.32764	 0.58290	
C	 1.12069	 4.91292	 0.20244	
C	-0.25009	 5.20031	 0.01586	
C	 0.48994	-5.30672	-0.51132	
Fe	 0.24242	-0.14607	 1.81059	
N	-0.69982	-1.92548	 1.63776	
N	 2.03003	-1.07463	 1.52657	
N	 1.16936	 1.64369	 1.67914	
N	-1.55705	 0.79020	 1.83595	
C	-5.37279	 2.00347	-0.33982	
C	-4.70760	 3.27473	-0.32452	
C	-2.94167	 5.46046	-0.84126	
C	-0.60057	 6.19952	-0.94964	
C	 2.13551	 5.43457	-0.64465	
C	 3.40534	 4.77434	-0.75068	
C	 5.53572	 3.00797	-1.46219	
C	 6.27117	 0.66797	-1.61111	
C	 5.55140	-2.06444	-1.18857	
C	 4.88601	-3.33567	-1.20827	
C	 3.05761	-5.47483	-1.70452	
C	 0.71583	-6.21188	-1.59918	
C	-1.95920	-5.49208	-0.89746	
C	-3.22903	-4.83257	-0.78747	
C	-5.42185	-3.02236	-1.06953	
C	-6.15667	-0.68255	-0.91506	
C	-1.95554	 6.35271	-1.31476	
C	 6.37888	 2.01757	-2.01064	
C	 2.01674	-6.32553	-2.13553	
C	-6.32056	-1.99120	-1.41855	
C	 4.32927	 5.14835	-1.77842	
C	 5.39735	 4.29268	-2.06968	
C	 6.86665	-0.38560	-2.36850	
C	 6.48540	-1.72351	-2.21884	
C	 0.44435	 6.86890	-1.65568	
C	 1.78318	 6.47226	-1.56585	
C	-4.23635	 5.38993	-1.43907	
C	-5.09325	 4.30125	-1.24480	
C	-6.42827	 1.75315	-1.27406	
C	-6.83346	 0.43251	-1.49600	
C	-5.36504	-4.24554	-1.80382	
C	-4.27313	-5.11694	-1.72488	
C	-0.41069	-6.81808	-2.23339	
C	-1.72651	-6.43872	-1.94612	
C	 5.15141	-4.27198	-2.25814	
C	 4.27188	-5.34375	-2.44435	
C	-6.92033	 2.87402	-2.04099	
C	-6.28711	 4.08182	-2.02750	
C	 2.81499	 6.95393	-2.45453	
C	 4.02168	 6.32649	-2.55549	
C	 6.87280	-2.76638	-3.14026	
C	 6.24039	-3.97445	-3.15913	
C	-2.86104	-6.84290	-2.74355	
C	-4.06806	-6.21705	-2.63815	
H	 4.75845	 6.67518	-3.28338	
H	 2.58584	 7.80396	-3.10202	
H	 0.16835	 7.63938	-2.38042	
H	-2.22546	 7.09915	-2.06665	
H	-4.51402	 6.15877	-2.16492	
H	-6.64272	 4.89231	-2.66866	
H	-7.78319	 2.71705	-2.69308	
H	-7.61737	 0.23611	-2.23245	
H	-7.08116	-2.17926	-2.18125	
H	-6.14777	-4.44374	-2.54094	
H	-4.88977	-6.50134	-3.30023	
H	-2.71672	-7.62813	-3.48992	
H	-0.22873	-7.51669	-3.05458	
H	 2.19127	-6.99998	-2.97828	
H	 4.45576	-6.04178	-3.26552	
H	 6.51022	-4.72047	-3.91073	
H	 7.64945	-2.54516	-3.87662	
H	 7.55478	-0.11878	-3.17485	
H	 7.04111	 2.27837	-2.84053	
H	 6.08501	 4.56067	-2.87614	
H	 0.74990	-0.34772	 4.41806	
H	-0.01235	-0.36214	 4.40505	
111
charge=2, mult=5, Total Energy=-4690.58260 Ha
C	-0.89685	 0.27341	 0.69279	
C	-0.75116	 1.58196	 1.25736	
C	-1.55788	 2.61008	 0.67394	
C	 0.37470	 1.91345	 2.14616	
C	-1.25003	 3.96043	 0.92603	
C	-0.23147	 4.22540	 1.84139	
C	 0.56936	 3.27131	 2.45265	
C	 0.44936	 5.44941	 1.85146	
C	 0.14554	 6.46605	 0.94610	
C	 0.08579	-0.70396	 0.95884	
C	 1.12993	-0.35792	 1.81872	
C	 1.37318	 0.92043	 2.35357	
C	 1.67745	 5.26404	 2.46917	
C	 6.02664	 4.72515	 2.35280	
C	 4.09890	 5.81248	 2.39464	
C	 6.77731	 2.36830	 2.36017	
C	 6.27194	 6.01655	 1.85635	
C	 7.00885	 3.73557	 2.10117	
C	 5.06243	 6.69730	 1.87768	
C	 7.67365	 1.41273	 1.83840	
C	 7.31167	 6.37196	 0.99614	
C	 8.15003	 4.08070	 1.24576	
C	 8.69339	 1.69790	 0.93339	
C	 8.29232	 5.39633	 0.70593	
C	 8.97634	 3.06083	 0.66890	
C	 3.31142	-0.14979	 2.31117	
C	 4.67151	-0.46044	 2.06431	
C	 2.34472	-1.02972	 1.79684	
C	 4.98401	-1.59960	 1.19400	
C	 5.71015	 0.45186	 2.34433	
C	 2.59554	-2.08837	 0.92273	
C	 6.28990	-1.75702	 0.62327	
C	 6.99789	 0.20001	 1.82752	
C	 7.29847	-0.80388	 0.90957	
C	 2.73191	 6.14624	 2.18165	
C	 1.13387	 7.44110	 0.71318	
C	 2.42830	 7.28852	 1.30444	
C	 4.81477	 7.77902	 1.03010	
C	 3.46930	 8.10579	 0.75747	
C	 3.94321	-2.40423	 0.63594	
N	 2.70869	 1.03817	 2.69255	
N	 5.60065	 1.76553	 2.70849	
N	 4.69594	 4.60829	 2.72357	
N	 1.72896	 3.92801	 2.93831	
C	-1.67823	 5.02740	 0.09312	
C	-0.98102	 6.27869	 0.10292	
C	 0.86936	 8.40456	-0.31992	
C	 3.21916	 9.08754	-0.25778	
C	 5.89432	 8.24811	 0.23128	
C	 7.14126	 7.54516	 0.21511	
C	 9.24833	 5.70119	-0.31724	
C	 9.91951	 3.34472	-0.37128	
C	 9.12560	 0.64521	 0.08266	
C	 8.42766	-0.60544	 0.07035	
C	 6.55137	-2.69197	-0.43020	
C	 4.19388	-3.36221	-0.39992	
C	 1.51370	-2.54909	 0.12746	
C	 0.26015	-1.85782	 0.14501	
C	-1.85663	-0.01643	-0.33304	
C	-2.51071	 2.34156	-0.36797	
C	 1.90484	 9.26821	-0.73178	
C	10.08869	 4.67678	-0.79681	
C	 5.50992	-3.53009	-0.87433	
C	-2.69868	 1.01261	-0.79849	
C	 8.14235	 7.87142	-0.75591	
C	 9.19277	 6.97564	-0.96110	
C	10.52306	 2.25783	-1.08202	
C	10.10439	 0.93848	-0.92318	
C	 4.32440	 9.71568	-0.90658	
C	 5.63955	 9.28133	-0.72550	
C	-0.36009	 8.33364	-1.03489	
C	-1.25860	 7.26486	-0.88905	
C	-2.65681	 4.75710	-0.90840	
C	-3.09304	 3.43292	-1.07275	
C	-1.80506	-1.27788	-0.99915	
C	-0.74577	-2.17068	-0.82341	
C	 3.08554	-3.97665	-1.05999	
C	 1.76980	-3.55746	-0.85745	
C	 8.70032	-1.57673	-0.94839	
C	 7.79825	-2.62248	-1.13158	
C	-3.03868	 5.83811	-1.78170	
C	-2.37323	 7.03179	-1.77246	
C	 6.74128	 9.71648	-1.55235	
C	 7.92854	 9.04722	-1.56720	
C	10.49806	-0.14221	-1.80167	
C	 9.83426	-1.33136	-1.81360	
C	 0.66256	-3.98193	-1.68241	
C	-0.53115	-3.32459	-1.66566	
H	 8.72346	 9.35830	-2.24960	
H	 6.58225	10.56400	-2.22380	
H	 4.11498	10.47835	-1.66129	
H	 1.71314	10.00021	-1.52084	
H	-0.54936	 9.07988	-1.81123	
H	-2.64353	 7.81305	-2.48700	
H	-3.84046	 5.66566	-2.50392	
H	-3.82285	 3.21034	-1.85587	
H	-3.41735	 0.80130	-1.59473	
H	-2.55814	-1.49009	-1.76257	
H	-1.33150	-3.62558	-2.34616	
H	 0.82083	-4.81080	-2.37704	
H	 3.29299	-4.71905	-1.83537	
H	 5.70048	-4.23946	-1.68431	
H	 7.98405	-3.35278	-1.92368	
H	10.11369	-2.10564	-2.53261	
H	11.30961	 0.03729	-2.51155	
H	11.24975	 2.49547	-1.86345	
H	10.79980	 4.89806	-1.59737	
H	 9.93997	 7.20092	-1.72673	
H	 1.97595	 3.78433	 3.92518	
H	 3.92067	 2.60490	 4.39278	
Fe	 3.82435	 2.75440	 2.86354	
111
charge=2, mult=5, Total Energy=-4690.67734 Ha
C	-0.88771	 0.28010	 0.69296	
C	-0.74808	 1.57543	 1.28435	
C	-1.54770	 2.61211	 0.70840	
C	 0.37270	 1.88744	 2.19798	
C	-1.22064	 3.95787	 0.96192	
C	-0.17242	 4.20769	 1.85290	
C	 0.61859	 3.25197	 2.46867	
C	 0.51143	 5.43163	 1.84827	
C	 0.18296	 6.45766	 0.95966	
C	 0.09741	-0.69743	 0.93009	
C	 1.12251	-0.37161	 1.82274	
C	 1.29467	 0.84902	 2.45447	
C	 1.74516	 5.25612	 2.44953	
C	 6.05797	 4.79423	 2.36251	
C	 4.14626	 5.88267	 2.41087	
C	 6.73202	 2.41170	 2.33364	
C	 6.31542	 6.08734	 1.86866	
C	 7.00286	 3.77775	 2.08979	
C	 5.10689	 6.77303	 1.89210	
C	 7.63054	 1.45294	 1.82895	
C	 7.33786	 6.41533	 0.97953	
C	 8.14743	 4.10852	 1.23265	
C	 8.67168	 1.72360	 0.94301	
C	 8.30194	 5.42198	 0.68484	
C	 8.96734	 3.07986	 0.66707	
C	 3.30774	-0.25732	 2.40699	
C	 4.66516	-0.48563	 2.12119	
C	 2.34891	-1.05091	 1.80245	
C	 4.99031	-1.60859	 1.22628	
C	 5.67645	 0.48127	 2.35600	
C	 2.60712	-2.08297	 0.89785	
C	 6.29969	-1.75757	 0.66396	
C	 6.96230	 0.23466	 1.83638	
C	 7.29073	-0.78893	 0.94773	
C	 2.77670	 6.17164	 2.17756	
C	 1.15938	 7.44432	 0.71493	
C	 2.45789	 7.30807	 1.29674	
C	 4.84343	 7.82650	 1.01646	
C	 3.49004	 8.13222	 0.74201	
C	 3.95592	-2.40223	 0.64076	
Fe	 3.77659	 2.85965	 2.45153	
N	 2.65461	 0.91841	 2.90521	
N	 5.54979	 1.80731	 2.69490	
N	 4.73725	 4.68480	 2.73973	
N	 1.81455	 3.90433	 2.92666	
C	-1.66552	 5.03449	 0.14917	
C	-0.96668	 6.27814	 0.14721	
C	 0.87669	 8.41016	-0.31304	
C	 3.22396	 9.09464	-0.28782	
C	 5.91440	 8.27704	 0.19453	
C	 7.15715	 7.57480	 0.17721	
C	 9.25243	 5.70714	-0.34999	
C	 9.92264	 3.35138	-0.36677	
C	 9.12543	 0.65328	 0.12479	
C	 8.43699	-0.59749	 0.12628	
C	 6.57652	-2.70202	-0.37944	
C	 4.22039	-3.35819	-0.40103	
C	 1.53176	-2.52556	 0.08463	
C	 0.28289	-1.83593	 0.10115	
C	-1.85254	 0.00479	-0.33970	
C	-2.51774	 2.35256	-0.32354	
C	 1.90401	 9.26614	-0.74450	
C	10.09109	 4.67568	-0.81169	
C	 5.54253	-3.53768	-0.84171	
C	-2.70544	 1.03435	-0.77109	
C	 8.15119	 7.87657	-0.81409	
C	 9.19373	 6.97762	-1.01174	
C	10.54005	 2.24940	-1.04519	
C	10.12680	 0.93352	-0.86552	
C	 4.32761	 9.71600	-0.95670	
C	 5.64071	 9.29130	-0.78321	
C	-0.38028	 8.34193	-0.99268	
C	-1.27153	 7.28437	-0.82556	
C	-2.68306	 4.77249	-0.82374	
C	-3.12124	 3.46116	-0.99365	
C	-1.78594	-1.24720	-1.02632	
C	-0.72381	-2.13518	-0.87196	
C	 3.11301	-3.95483	-1.08244	
C	 1.79881	-3.52802	-0.90324	
C	 8.73480	-1.59079	-0.86567	
C	 7.84023	-2.63959	-1.05158	
C	-3.09707	 5.87627	-1.66296	
C	-2.42964	 7.06343	-1.66437	
C	 6.74050	 9.71197	-1.62616	
C	 7.92640	 9.04392	-1.64062	
C	10.54722	-0.16680	-1.70781	
C	 9.88998	-1.35890	-1.70771	
C	 0.69357	-3.93911	-1.74191	
C	-0.49888	-3.28124	-1.72652	
H	 8.71548	 9.34674	-2.33375	
H	 6.57743	10.54993	-2.30892	
H	 4.10740	10.46345	-1.72369	
H	 1.70225	 9.98636	-1.54183	
H	-0.58900	 9.09295	-1.75950	
H	-2.72925	 7.85760	-2.35288	
H	-3.93116	 5.71805	-2.35142	
H	-3.87123	 3.24855	-1.76036	
H	-3.42727	 0.83540	-1.56742	
H	-2.53825	-1.45029	-1.79327	
H	-1.29501	-3.57791	-2.41401	
H	 0.85344	-4.76305	-2.44214	
H	 3.32798	-4.69331	-1.85966	
H	 5.74665	-4.24617	-1.64889	
H	 8.04440	-3.38012	-1.82960	
H	10.19143	-2.14865	-2.40064	
H	11.37569	-0.00044	-2.40132	
H	11.27925	 2.47307	-1.81922	
H	10.80171	 4.88351	-1.61624	
H	 9.93537	 7.18716	-1.78734	
H	 2.01524	 3.81006	 3.93129	
H	 2.78439	 1.09553	 3.91020	
111
charge=2, mult=5, Total Energy=-4690.67975 Ha
C	-0.90977	 0.25721	 0.68926	
C	-0.75657	 1.57024	 1.23740	
C	-1.55083	 2.60040	 0.64167	
C	 0.36913	 1.90002	 2.12887	
C	-1.23591	 3.95197	 0.88959	
C	-0.21546	 4.21496	 1.80491	
C	 0.57926	 3.25768	 2.41544	
C	 0.46653	 5.43877	 1.81518	
C	 0.16041	 6.45694	 0.91050	
C	 0.06046	-0.72916	 0.97848	
C	 1.09624	-0.39001	 1.85052	
C	 1.34859	 0.89538	 2.36407	
C	 1.69356	 5.25885	 2.43336	
C	 6.03043	 4.77196	 2.39919	
C	 4.10590	 5.84744	 2.40479	
C	 6.80013	 2.40975	 2.42131	
C	 6.28533	 6.06605	 1.90936	
C	 7.01109	 3.77134	 2.15441	
C	 5.07164	 6.74407	 1.91281	
C	 7.59717	 1.46211	 1.79907	
C	 7.32460	 6.41896	 1.04716	
C	 8.14028	 4.11529	 1.27305	
C	 8.62098	 1.73938	 0.89155	
C	 8.29551	 5.43678	 0.74593	
C	 8.93708	 3.09451	 0.66523	
C	 3.27345	-0.18077	 2.36085	
C	 4.64161	-0.48396	 2.11940	
C	 2.30988	-1.06826	 1.84826	
C	 4.94914	-1.61239	 1.22358	
C	 5.68630	 0.40803	 2.40574	
C	 2.56236	-2.12548	 0.97271	
C	 6.24033	-1.74399	 0.62194	
C	 6.91542	 0.23808	 1.78859	
C	 7.22492	-0.76568	 0.86904	
C	 2.73886	 6.15525	 2.16442	
C	 1.14566	 7.43920	 0.68244	
C	 2.43463	 7.29805	 1.28638	
C	 4.82241	 7.81534	 1.05365	
C	 3.47548	 8.12582	 0.75790	
C	 3.91038	-2.43130	 0.67740	
N	 2.67930	 1.01419	 2.71260	
N	 5.62170	 1.75107	 2.89265	
N	 4.69806	 4.64639	 2.73648	
N	 1.75636	 3.90856	 2.89956	
C	-1.66078	 5.01980	 0.05664	
C	-0.96514	 6.26754	 0.06701	
C	 0.88499	 8.40332	-0.35212	
C	 3.22653	 9.10330	-0.26336	
C	 5.90962	 8.29011	 0.26761	
C	 7.15442	 7.59537	 0.26447	
C	 9.25430	 5.74092	-0.27825	
C	 9.89086	 3.38200	-0.37185	
C	 9.04914	 0.68457	 0.04398	
C	 8.35347	-0.56305	 0.03254	
C	 6.50479	-2.69112	-0.42730	
C	 4.16328	-3.39202	-0.35878	
C	 1.47844	-2.58743	 0.17447	
C	 0.23367	-1.89280	 0.17756	
C	-1.86470	-0.03086	-0.34316	
C	-2.50072	 2.32913	-0.40328	
C	 1.91909	 9.26971	-0.75172	
C	10.08240	 4.71745	-0.77067	
C	 5.47237	-3.55086	-0.84481	
C	-2.69102	 0.99995	-0.82275	
C	 8.16751	 7.92368	-0.69894	
C	 9.21096	 7.02936	-0.90424	
C	10.47372	 2.29251	-1.09066	
C	10.03907	 0.97479	-0.94842	
C	 4.34300	 9.74530	-0.89199	
C	 5.65303	 9.32664	-0.69284	
C	-0.35076	 8.32647	-1.06711	
C	-1.24254	 7.26369	-0.92279	
C	-2.64678	 4.74487	-0.94393	
C	-3.08084	 3.42946	-1.10789	
C	-1.81875	-1.30893	-0.98967	
C	-0.77561	-2.20590	-0.79495	
C	 3.04964	-4.02339	-1.00268	
C	 1.73890	-3.60793	-0.80200	
C	 8.63458	-1.54336	-0.97184	
C	 7.74299	-2.60313	-1.13657	
C	-3.03473	 5.83930	-1.80736	
C	-2.37137	 7.02952	-1.79724	
C	 6.77133	 9.77575	-1.49575	
C	 7.95953	 9.11266	-1.49874	
C	10.43032	-0.10606	-1.82733	
C	 9.76663	-1.29607	-1.83841	
C	 0.62437	-4.04364	-1.61726	
C	-0.56408	-3.38111	-1.61381	
H	 8.76439	 9.43569	-2.16407	
H	 6.62121	10.63134	-2.15929	
H	 4.13745	10.50722	-1.64875	
H	 1.73276	 9.99520	-1.54803	
H	-0.54051	 9.07348	-1.84275	
H	-2.65169	 7.81606	-2.50246	
H	-3.84564	 5.67331	-2.52123	
H	-3.81070	 3.20754	-1.89129	
H	-3.40057	 0.78802	-1.62695	
H	-2.56867	-1.52386	-1.75568	
H	-1.36607	-3.69288	-2.28789	
H	 0.77789	-4.88746	-2.29497	
H	 3.25848	-4.77221	-1.77151	
H	 5.66170	-4.26348	-1.65196	
H	 7.93525	-3.33757	-1.92353	
H	10.04915	-2.07158	-2.55487	
H	11.24390	 0.07110	-2.53545	
H	11.20649	 2.52611	-1.86789	
H	10.79483	 4.94134	-1.56906	
H	 9.96402	 7.25661	-1.66357	
H	 1.95792	 3.78765	 3.90067	
H	 5.41681	 1.85728	 3.89470	
Fe	 3.68954	 2.83136	 2.41722	
109
charge=2, mult=5, Total Energy=-4689.44260 Ha
C	-0.89443	 0.25616	 0.66934	
C	-0.73979	 1.56465	 1.22985	
C	-1.55649	 2.59944	 0.69790	
C	 0.42620	 1.88909	 2.05375	
C	-1.24159	 3.95053	 0.99632	
C	-0.17661	 4.19874	 1.86143	
C	 0.73326	 3.22754	 2.30639	
C	 0.49939	 5.41175	 1.87161	
C	 0.15731	 6.45940	 1.01721	
C	 0.08443	-0.72415	 0.93881	
C	 1.13490	-0.37984	 1.79690	
C	 1.39643	 0.91522	 2.27628	
C	 1.80072	 5.14243	 2.32174	
C	 6.02956	 4.72590	 2.30119	
C	 4.11602	 5.79208	 2.31168	
C	 6.69537	 2.41409	 2.29571	
C	 6.29061	 6.03074	 1.84904	
C	 7.00063	 3.75693	 2.06338	
C	 5.08396	 6.70303	 1.85581	
C	 7.60353	 1.45184	 1.82838	
C	 7.33957	 6.39207	 0.99653	
C	 8.16487	 4.09790	 1.24373	
C	 8.66573	 1.71700	 0.96452	
C	 8.31770	 5.41683	 0.70684	
C	 8.98061	 3.07356	 0.69115	
C	 3.31034	-0.15118	 2.26387	
C	 4.64699	-0.46333	 2.02777	
C	 2.34170	-1.05209	 1.78878	
C	 4.97540	-1.62030	 1.19227	
C	 5.62757	 0.49881	 2.27921	
C	 2.59237	-2.12142	 0.92169	
C	 6.27955	-1.76748	 0.64589	
C	 6.92715	 0.23888	 1.81754	
C	 7.26637	-0.79120	 0.94084	
C	 2.77944	 6.10984	 2.08681	
C	 1.14294	 7.44175	 0.73859	
C	 2.44877	 7.28374	 1.27739	
C	 4.83131	 7.78979	 1.01145	
C	 3.48485	 8.11031	 0.73567	
C	 3.93814	-2.43607	 0.63641	
N	 2.73605	 1.06503	 2.59565	
N	 5.47769	 1.83494	 2.59650	
N	 4.68980	 4.56871	 2.61410	
N	 1.95281	 3.80026	 2.60988	
C	-1.69475	 5.03720	 0.20176	
C	-0.99935	 6.28382	 0.21199	
C	 0.86099	 8.41395	-0.28092	
C	 3.21927	 9.08824	-0.27974	
C	 5.91285	 8.25769	 0.21678	
C	 7.16076	 7.56201	 0.20927	
C	 9.27892	 5.71075	-0.31682	
C	 9.94601	 3.35097	-0.33609	
C	 9.11607	 0.64639	 0.14704	
C	 8.42030	-0.59981	 0.13508	
C	 6.55848	-2.71876	-0.39414	
C	 4.20116	-3.39342	-0.39927	
C	 1.50931	-2.57376	 0.11984	
C	 0.26139	-1.87837	 0.12834	
C	-1.85793	-0.01791	-0.35777	
C	-2.52448	 2.34192	-0.33201	
C	 1.89526	 9.26469	-0.72385	
C	10.12142	 4.67998	-0.77401	
C	 5.52352	-3.56087	-0.85086	
C	-2.70105	 1.02129	-0.79416	
C	 8.16547	 7.87843	-0.76608	
C	 9.21639	 6.98735	-0.96512	
C	10.55071	 2.25045	-1.01295	
C	10.11846	 0.92777	-0.83902	
C	 4.33162	 9.71077	-0.93459	
C	 5.64416	 9.28397	-0.75068	
C	-0.40035	 8.35239	-0.94499	
C	-1.29723	 7.28939	-0.76572	
C	-2.69950	 4.77470	-0.78694	
C	-3.13119	 3.45529	-0.98596	
C	-1.79695	-1.28164	-1.03057	
C	-0.74525	-2.17586	-0.85117	
C	 3.08787	-4.00297	-1.06417	
C	 1.77589	-3.58020	-0.86884	
C	 8.71505	-1.58550	-0.86355	
C	 7.81726	-2.64412	-1.06133	
C	-3.10453	 5.87057	-1.62295	
C	-2.43645	 7.06909	-1.61274	
C	 6.75353	 9.71664	-1.57527	
C	 7.94265	 9.05370	-1.58258	
C	10.52034	-0.15109	-1.69828	
C	 9.85146	-1.34911	-1.70996	
C	 0.66549	-3.99645	-1.70024	
C	-0.52385	-3.33417	-1.69179	
H	 8.73786	 9.36796	-2.26344	
H	 6.59639	10.56130	-2.25106	
H	 4.12217	10.46741	-1.69555	
H	 1.68748	 9.98915	-1.51570	
H	-0.61830	 9.09906	-1.71336	
H	-2.72777	 7.85748	-2.31120	
H	-3.92267	 5.71301	-2.33033	
H	-3.87562	 3.25755	-1.76199	
H	-3.42059	 0.82785	-1.59409	
H	-2.54396	-1.49022	-1.80119	
H	-1.32015	-3.63448	-2.37762	
H	 0.82203	-4.82679	-2.39371	
H	 3.29602	-4.74341	-1.84126	
H	 5.72913	-4.26932	-1.65764	
H	 8.03207	-3.37494	-1.84567	
H	10.13955	-2.12354	-2.42517	
H	11.33627	 0.02049	-2.40495	
H	11.29320	 2.46322	-1.78685	
H	10.83921	 4.88813	-1.57180	
H	 9.96195	 7.21090	-1.73292	
Fe	 3.71472	 2.81706	 2.75329	
111
charge=2, mult=1, Total Energy=-4690.56102 Ha
C	-4.40342	-2.75990	-0.08530	
C	-4.24811	-1.47068	 0.51186	
C	-5.12943	-0.43830	 0.06370	
C	-3.04653	-1.14441	 1.27475	
C	-4.83977	 0.90876	 0.38881	
C	-3.73455	 1.15772	 1.20376	
C	-2.76600	 0.20095	 1.56234	
C	-3.09442	 2.38440	 1.22057	
C	-3.51227	 3.44962	 0.42169	
C	-3.38858	-3.73122	 0.09113	
C	-2.30900	-3.40255	 0.91241	
C	-2.04273	-2.11607	 1.41929	
C	-1.75979	 2.12893	 1.58925	
C	 2.48102	 1.86055	 1.33266	
C	 0.55693	 2.86238	 1.49236	
C	 3.20604	-0.45756	 1.18146	
C	 2.69043	 3.18909	 0.91422	
C	 3.45516	 0.91059	 0.98190	
C	 1.46637	 3.82666	 1.01636	
C	 4.11655	-1.37173	 0.61722	
C	 3.66430	 3.59675	 0.00121	
C	 4.55575	 1.31152	 0.10967	
C	 5.11558	-1.04335	-0.30059	
C	 4.64435	 2.65051	-0.38381	
C	 5.37039	 0.32921	-0.53482	
C	-0.11970	-3.11784	 1.25749	
C	 1.22002	-3.36646	 0.91667	
C	-1.08518	-4.03993	 0.80864	
C	 1.52989	-4.47848	 0.02201	
C	 2.19780	-2.38541	 1.15178	
C	-0.85319	-5.05074	-0.12533	
C	 2.80868	-4.57026	-0.61020	
C	 3.47515	-2.59801	 0.59825	
C	 3.78713	-3.58336	-0.34002	
C	-0.81222	 3.13341	 1.33417	
C	-2.56785	 4.46228	 0.12670	
C	-1.22255	 4.32080	 0.59012	
C	 1.12858	 4.91681	 0.21240	
C	-0.24626	 5.19688	 0.02286	
C	 0.48756	-5.30454	-0.50264	
Fe	 0.25048	-0.14686	 1.86508	
N	-0.70003	-1.93622	 1.65114	
N	 2.02812	-1.07495	 1.52994	
N	 1.17474	 1.65291	 1.70740	
N	-1.55043	 0.79041	 1.81408	
C	-5.36913	 1.99994	-0.34763	
C	-4.70224	 3.27538	-0.33160	
C	-2.93561	 5.45053	-0.84002	
C	-0.59475	 6.19139	-0.94458	
C	 2.13441	 5.43638	-0.64326	
C	 3.40759	 4.77366	-0.74931	
C	 5.52467	 3.00563	-1.45411	
C	 6.25700	 0.66573	-1.60585	
C	 5.54518	-2.05961	-1.19320	
C	 4.87804	-3.33474	-1.21301	
C	 3.05139	-5.46464	-1.69991	
C	 0.71100	-6.20511	-1.59152	
C	-1.95803	-5.49663	-0.89640	
C	-3.23144	-4.83463	-0.78690	
C	-5.41090	-3.02236	-1.06628	
C	-6.14335	-0.68110	-0.91566	
C	-1.94868	 6.34096	-1.31463	
C	 6.36350	 2.01448	-2.00671	
C	 2.01009	-6.31408	-2.13198	
C	-6.30593	-1.98952	-1.41952	
C	 4.32534	 5.14422	-1.78260	
C	 5.39186	 4.28605	-2.07199	
C	 6.85173	-0.37991	-2.37493	
C	 6.47143	-1.71864	-2.22906	
C	 0.44320	 6.86252	-1.65943	
C	 1.78268	 6.46760	-1.57078	
C	-4.22656	 5.38497	-1.44816	
C	-5.08531	 4.29723	-1.25683	
C	-6.41934	 1.75011	-1.28676	
C	-6.82258	 0.42836	-1.50620	
C	-5.36112	-4.24235	-1.80726	
C	-4.27095	-5.11602	-1.72926	
C	-0.40946	-6.81383	-2.23518	
C	-1.72639	-6.43720	-1.94962	
C	 5.13914	-4.26456	-2.26855	
C	 4.25890	-5.33659	-2.45137	
C	-6.90862	 2.86894	-2.05894	
C	-6.27550	 4.07665	-2.04528	
C	 2.81049	 6.94502	-2.46621	
C	 4.01675	 6.31713	-2.56695	
C	 6.85267	-2.75633	-3.15866	
C	 6.22042	-3.96434	-3.17762	
C	-2.85866	-6.83841	-2.75205	
C	-4.06557	-6.21269	-2.64676	
H	 4.75168	 6.66035	-3.29918	
H	 2.57824	 7.79076	-3.11810	
H	 0.16131	 7.62969	-2.38522	
H	-2.21793	 7.08799	-2.06664	
H	-4.49772	 6.15582	-2.17418	
H	-6.62805	 4.88616	-2.68928	
H	-7.76880	 2.71011	-2.71403	
H	-7.60489	 0.22551	-2.24243	
H	-7.06788	-2.17849	-2.18108	
H	-6.14568	-4.43464	-2.54383	
H	-4.88645	-6.49363	-3.31121	
H	-2.71231	-7.62081	-3.50092	
H	-0.22068	-7.50973	-3.05701	
H	 2.18464	-6.98889	-2.97486	
H	 4.43567	-6.03554	-3.27318	
H	 6.48357	-4.70753	-3.93431	
H	 7.62327	-2.53092	-3.90000	
H	 7.53633	-0.10590	-3.18173	
H	 7.02584	 2.27551	-2.83687	
H	 6.08068	 4.54646	-2.87980	
H	 0.74444	-0.14308	 3.42518	
H	-0.06054	-0.26813	 3.46849	
111
charge=2, mult=1, Total Energy=-4690.57259 Ha
C	-0.88923	 0.29058	 0.67749	
C	-0.75002	 1.59029	 1.23661	
C	-1.57136	 2.62215	 0.68262	
C	 0.40029	 1.92548	 2.08837	
C	-1.26612	 3.96749	 0.96039	
C	-0.22135	 4.21935	 1.85727	
C	 0.61056	 3.25932	 2.40156	
C	 0.45845	 5.44082	 1.86828	
C	 0.12987	 6.47419	 0.98272	
C	 0.10232	-0.67942	 0.94634	
C	 1.15891	-0.31211	 1.77965	
C	 1.41687	 0.97140	 2.26934	
C	 1.70851	 5.23136	 2.41871	
C	 6.00608	 4.67550	 2.26934	
C	 4.07707	 5.74672	 2.30457	
C	 6.72204	 2.38282	 2.29167	
C	 6.25676	 5.97332	 1.82055	
C	 7.00107	 3.72419	 2.04555	
C	 5.03775	 6.64782	 1.83705	
C	 7.64642	 1.42335	 1.83685	
C	 7.30991	 6.35029	 0.99320	
C	 8.16525	 4.07253	 1.23467	
C	 8.70025	 1.69484	 0.95800	
C	 8.30188	 5.38231	 0.70356	
C	 8.99873	 3.04786	 0.68007	
C	 3.34257	-0.10851	 2.23540	
C	 4.67676	-0.44993	 2.01335	
C	 2.37344	-0.99558	 1.76375	
C	 4.99857	-1.61077	 1.18659	
C	 5.66869	 0.49058	 2.27716	
C	 2.61302	-2.07702	 0.92146	
C	 6.31226	-1.77218	 0.63769	
C	 6.97419	 0.21594	 1.82719	
C	 7.30402	-0.81079	 0.93613	
C	 2.73347	 6.11561	 2.12297	
C	 1.11478	 7.44609	 0.72551	
C	 2.42031	 7.28261	 1.28618	
C	 4.80156	 7.75248	 1.01891	
C	 3.45729	 8.09064	 0.74506	
C	 3.96005	-2.40759	 0.63665	
N	 2.78724	 1.13401	 2.54546	
N	 5.50317	 1.82001	 2.57020	
N	 4.65404	 4.49045	 2.56274	
N	 1.82980	 3.86862	 2.84785	
C	-1.71121	 5.04870	 0.15118	
C	-1.01720	 6.29446	 0.16217	
C	 0.84289	 8.41935	-0.30035	
C	 3.19991	 9.08111	-0.26556	
C	 5.88965	 8.22915	 0.23498	
C	 7.13614	 7.53144	 0.22054	
C	 9.26755	 5.68647	-0.31622	
C	 9.95339	 3.33043	-0.35207	
C	 9.14960	 0.62758	 0.13059	
C	 8.45391	-0.61987	 0.11935	
C	 6.58108	-2.71707	-0.40716	
C	 4.21670	-3.37390	-0.39556	
C	 1.52335	-2.53865	 0.13284	
C	 0.27492	-1.84444	 0.14705	
C	-1.85892	 0.00318	-0.34542	
C	-2.53485	 2.35576	-0.35388	
C	 1.87794	 9.26916	-0.72269	
C	10.11683	 4.66030	-0.78341	
C	 5.53897	-3.54940	-0.85699	
C	-2.71056	 1.03479	-0.79537	
C	 8.13711	 7.85469	-0.74804	
C	 9.19713	 6.95844	-0.95420	
C	10.56798	 2.22976	-1.03607	
C	10.14898	 0.91433	-0.86105	
C	 4.31081	 9.69792	-0.90660	
C	 5.63056	 9.25999	-0.72148	
C	-0.41540	 8.35673	-0.98078	
C	-1.30896	 7.30039	-0.81664	
C	-2.71241	 4.78081	-0.83921	
C	-3.13917	 3.46736	-1.02392	
C	-1.79401	-1.25634	-1.00430	
C	-0.72972	-2.15166	-0.82272	
C	 3.10338	-3.97398	-1.05069	
C	 1.78208	-3.54550	-0.84911	
C	 8.74296	-1.60636	-0.88426	
C	 7.84501	-2.65068	-1.08201	
C	-3.12104	 5.88731	-1.67840	
C	-2.45848	 7.07713	-1.66762	
C	 6.72590	 9.68767	-1.55381	
C	 7.91834	 9.01884	-1.56737	
C	10.56174	-0.18137	-1.71410	
C	 9.89870	-1.37012	-1.72502	
C	 0.68382	-3.95836	-1.68425	
C	-0.51184	-3.29547	-1.67061	
H	 8.70738	 9.32485	-2.25868	
H	 6.56425	10.52635	-2.23561	
H	 4.11237	10.46075	-1.66443	
H	 1.68515	10.00024	-1.51209	
H	-0.61994	 9.10730	-1.74905	
H	-2.75298	 7.87177	-2.35774	
H	-3.94576	 5.72885	-2.37796	
H	-3.87944	 3.25610	-1.80036	
H	-3.42778	 0.82505	-1.59312	
H	-2.53988	-1.47711	-1.77270	
H	-1.30514	-3.58807	-2.36285	
H	 0.84408	-4.77911	-2.38786	
H	 3.29987	-4.71707	-1.82858	
H	 5.73132	-4.26110	-1.66429	
H	 8.04814	-3.38395	-1.86709	
H	10.19561	-2.15373	-2.42678	
H	11.38941	-0.01252	-2.40789	
H	11.30583	 2.45347	-1.81118	
H	10.83035	 4.88128	-1.58169	
H	 9.93864	 7.19342	-1.72277	
H	 1.98326	 3.77362	 3.86378	
H	 3.82724	 2.73965	 4.13131	
Fe	 3.76687	 2.78435	 2.68535	
111
charge=2, mult=1, Total Energy=-4690.63013 Ha
C	-0.88882	 0.28019	 0.69330	
C	-0.74661	 1.57709	 1.27402	
C	-1.55140	 2.61295	 0.70957	
C	 0.38645	 1.89283	 2.16649	
C	-1.22520	 3.95721	 0.97144	
C	-0.16263	 4.20071	 1.84971	
C	 0.64583	 3.24501	 2.43277	
C	 0.51882	 5.42569	 1.84401	
C	 0.17890	 6.45939	 0.96781	
C	 0.09683	-0.69481	 0.93832	
C	 1.13119	-0.35520	 1.81830	
C	 1.31681	 0.87443	 2.41853	
C	 1.76353	 5.23576	 2.40791	
C	 6.03856	 4.76046	 2.29426	
C	 4.13491	 5.82688	 2.33854	
C	 6.70547	 2.42559	 2.28105	
C	 6.30645	 6.06694	 1.84885	
C	 7.00049	 3.77394	 2.03941	
C	 5.09749	 6.74301	 1.87005	
C	 7.61777	 1.46191	 1.81663	
C	 7.34183	 6.41132	 0.97976	
C	 8.16034	 4.11025	 1.21771	
C	 8.67503	 1.72647	 0.94589	
C	 8.31387	 5.42556	 0.68149	
C	 8.98136	 3.08030	 0.66483	
C	 3.31596	-0.22971	 2.37264	
C	 4.65871	-0.46588	 2.08182	
C	 2.35557	-1.03817	 1.79992	
C	 4.98902	-1.60279	 1.21238	
C	 5.64720	 0.51590	 2.30479	
C	 2.60750	-2.08307	 0.90729	
C	 6.29914	-1.75368	 0.65842	
C	 6.94513	 0.25061	 1.82429	
C	 7.28527	-0.78202	 0.94813	
C	 2.77820	 6.14754	 2.12622	
C	 1.15494	 7.44461	 0.71224	
C	 2.45717	 7.30082	 1.27603	
C	 4.84045	 7.81367	 1.01129	
C	 3.48981	 8.12614	 0.73081	
C	 3.95507	-2.40250	 0.64148	
Fe	 3.77611	 2.84592	 2.71103	
N	 2.68867	 0.97310	 2.87798	
N	 5.49925	 1.85086	 2.60124	
N	 4.71053	 4.60858	 2.61360	
N	 1.86825	 3.87696	 2.89259	
C	-1.67554	 5.03744	 0.16641	
C	-0.97663	 6.28217	 0.16348	
C	 0.87158	 8.41344	-0.31212	
C	 3.22422	 9.09488	-0.29166	
C	 5.91665	 8.27475	 0.20201	
C	 7.16264	 7.57628	 0.18635	
C	 9.26737	 5.71328	-0.34807	
C	 9.93941	 3.35201	-0.36484	
C	 9.13190	 0.65316	 0.13480	
C	 8.43923	-0.59611	 0.13576	
C	 6.57836	-2.70201	-0.37962	
C	 4.21990	-3.36103	-0.39758	
C	 1.52894	-2.52964	 0.10027	
C	 0.27971	-1.83908	 0.11683	
C	-1.85662	 0.00334	-0.33657	
C	-2.52448	 2.35298	-0.31964	
C	 1.90204	 9.26649	-0.74590	
C	10.10557	 4.67872	-0.80911	
C	 5.54256	-3.53770	-0.84046	
C	-2.70911	 1.03402	-0.76811	
C	 8.16169	 7.88482	-0.79904	
C	 9.20642	 6.98856	-1.00214	
C	10.55621	 2.24518	-1.03703	
C	10.13923	 0.93064	-0.85167	
C	 4.33205	 9.72010	-0.95091	
C	 5.64489	 9.29586	-0.77009	
C	-0.38960	 8.34532	-0.98362	
C	-1.28214	 7.28860	-0.80910	
C	-2.69369	 4.77593	-0.80622	
C	-3.13021	 3.46408	-0.98263	
C	-1.78885	-1.25101	-1.01720	
C	-0.72688	-2.13909	-0.85662	
C	 3.10984	-3.95849	-1.07292	
C	 1.79540	-3.53215	-0.88784	
C	 8.74056	-1.59283	-0.85253	
C	 7.84596	-2.64085	-1.04472	
C	-3.10985	 5.88100	-1.64271	
C	-2.44262	 7.06834	-1.64467	
C	 6.75008	 9.72472	-1.60256	
C	 7.93743	 9.05898	-1.61658	
C	10.56164	-0.17393	-1.68769	
C	 9.90184	-1.36461	-1.68766	
C	 0.68997	-3.94372	-1.72570	
C	-0.50236	-3.28577	-1.71016	
H	 8.72894	 9.36984	-2.30337	
H	 6.58997	10.56817	-2.27923	
H	 4.11744	10.47248	-1.71465	
H	 1.69933	 9.98836	-1.54153	
H	-0.60283	 9.09427	-1.75128	
H	-2.74338	 7.86259	-2.33258	
H	-3.94470	 5.72318	-2.33030	
H	-3.88047	 3.25540	-1.75017	
H	-3.43051	 0.83472	-1.56476	
H	-2.53868	-1.45783	-1.78561	
H	-1.29810	-3.58153	-2.39849	
H	 0.85022	-4.76681	-2.42683	
H	 3.32059	-4.69670	-1.85162	
H	 5.74618	-4.24700	-1.64709	
H	 8.05518	-3.38162	-1.82116	
H	10.20590	-2.15667	-2.37682	
H	11.39420	-0.01187	-2.37732	
H	11.29844	 2.46207	-1.81009	
H	10.81741	 4.88686	-1.61258	
H	 9.94830	 7.20603	-1.77532	
H	 1.94186	 3.85665	 3.92175	
H	 2.74346	 1.01209	 3.90760	
111
charge=2, mult=1, Total Energy=-4690.62751 Ha
C	-0.90957	 0.25767	 0.67922	
C	-0.75422	 1.57064	 1.22016	
C	-1.55439	 2.60243	 0.64408	
C	 0.38847	 1.90279	 2.08165	
C	-1.23607	 3.95152	 0.90384	
C	-0.19218	 4.20401	 1.79790	
C	 0.62253	 3.24342	 2.36535	
C	 0.48810	 5.42716	 1.80853	
C	 0.16008	 6.45960	 0.92560	
C	 0.06277	-0.72586	 0.97327	
C	 1.10417	-0.38043	 1.83768	
C	 1.37299	 0.91663	 2.31078	
C	 1.72907	 5.23379	 2.38304	
C	 6.00603	 4.75171	 2.34690	
C	 4.09974	 5.81782	 2.35295	
C	 6.75701	 2.42542	 2.36974	
C	 6.27693	 6.05626	 1.89637	
C	 6.99212	 3.76994	 2.10731	
C	 5.06653	 6.73299	 1.90002	
C	 7.57397	 1.47358	 1.79121	
C	 7.32179	 6.41531	 1.04175	
C	 8.13839	 4.11551	 1.25621	
C	 8.62164	 1.73985	 0.90561	
C	 8.29550	 5.43664	 0.73616	
C	 8.94126	 3.09277	 0.66808	
C	 3.27948	-0.14994	 2.30746	
C	 4.63391	-0.46971	 2.07189	
C	 2.31451	-1.05742	 1.83558	
C	 4.94880	-1.61351	 1.20653	
C	 5.64995	 0.43547	 2.35243	
C	 2.56456	-2.12321	 0.96789	
C	 6.24467	-1.74868	 0.62439	
C	 6.89316	 0.25078	 1.77991	
C	 7.22475	-0.76793	 0.88260	
C	 2.74634	 6.14243	 2.11894	
C	 1.14103	 7.44427	 0.68629	
C	 2.43482	 7.29965	 1.27060	
C	 4.81988	 7.81261	 1.04870	
C	 3.47456	 8.12813	 0.74870	
C	 3.91107	-2.43371	 0.66782	
N	 2.70900	 1.06567	 2.61187	
N	 5.54091	 1.79432	 2.84524	
N	 4.66874	 4.59713	 2.63874	
N	 1.83644	 3.86775	 2.85525	
C	-1.67203	 5.02588	 0.08567	
C	-0.97635	 6.27511	 0.09632	
C	 0.87489	 8.41214	-0.34278	
C	 3.22281	 9.10717	-0.26918	
C	 5.90826	 8.28904	 0.26516	
C	 7.15301	 7.59394	 0.26194	
C	 9.25772	 5.73943	-0.28405	
C	 9.90193	 3.37778	-0.36277	
C	 9.06055	 0.67834	 0.07251	
C	 8.36453	-0.57065	 0.06088	
C	 6.51473	-2.69996	-0.41903	
C	 4.16680	-3.39622	-0.36480	
C	 1.47931	-2.58711	 0.17253	
C	 0.23459	-1.89201	 0.17549	
C	-1.86769	-0.02911	-0.34943	
C	-2.51092	 2.33352	-0.39491	
C	 1.91192	 9.27426	-0.74987	
C	10.08845	 4.71352	-0.76859	
C	 5.47935	-3.55559	-0.84343	
C	-2.69620	 1.00421	-0.82150	
C	 8.16756	 7.92163	-0.70176	
C	 9.21202	 7.02905	-0.90938	
C	10.49095	 2.28282	-1.06667	
C	10.05741	 0.96450	-0.91416	
C	 4.34168	 9.74729	-0.89735	
C	 5.65067	 9.32651	-0.69567	
C	-0.36838	 8.33683	-1.04321	
C	-1.26089	 7.27452	-0.88825	
C	-2.66445	 4.75486	-0.90973	
C	-3.09705	 3.43905	-1.08461	
C	-1.81973	-1.30864	-0.99488	
C	-0.77608	-2.20440	-0.79736	
C	 3.05056	-4.02616	-1.00758	
C	 1.74080	-3.60877	-0.80411	
C	 8.65298	-1.55452	-0.93799	
C	 7.76063	-2.61367	-1.11349	
C	-3.05994	 5.85339	-1.76410	
C	-2.39691	 7.04390	-1.75391	
C	 6.77061	 9.77502	-1.49728	
C	 7.95868	 9.11180	-1.50022	
C	10.45633	-0.12077	-1.78383	
C	 9.79279	-1.31102	-1.79512	
C	 0.62433	-4.04421	-1.61757	
C	-0.56386	-3.38133	-1.61429	
H	 8.76340	 9.43553	-2.16540	
H	 6.62141	10.63088	-2.16072	
H	 4.13924	10.50988	-1.65427	
H	 1.72223	 9.99962	-1.54558	
H	-0.56666	 9.08264	-1.81792	
H	-2.68224	 7.83279	-2.45445	
H	-3.87534	 5.68988	-2.47341	
H	-3.83058	 3.22483	-1.86678	
H	-3.40773	 0.79507	-1.62475	
H	-2.56884	-1.52631	-1.76091	
H	-1.36580	-3.69416	-2.28797	
H	 0.77657	-4.88877	-2.29468	
H	 3.25612	-4.77593	-1.77636	
H	 5.67201	-4.26835	-1.64973	
H	 7.96174	-3.34708	-1.89922	
H	10.08079	-2.08911	-2.50655	
H	11.27490	 0.05352	-2.48688	
H	11.22785	 2.50887	-1.84228	
H	10.80302	 4.93482	-1.56584	
H	 9.96431	 7.25915	-1.66861	
H	 1.86584	 3.84156	 3.88698	
H	 5.50882	 1.80283	 3.87718	
Fe	 3.68845	 2.83006	 2.70813	
109
charge=2, mult=1, Total Energy=-4689.40609 Ha
C	-0.89035	 0.26764	 0.67338	
C	-0.73355	 1.57256	 1.23404	
C	-1.55555	 2.61016	 0.69607	
C	 0.42705	 1.89404	 2.06153	
C	-1.24798	 3.96032	 0.99252	
C	-0.19319	 4.21450	 1.86630	
C	 0.72972	 3.24088	 2.32160	
C	 0.47970	 5.41918	 1.87699	
C	 0.14859	 6.46228	 1.01637	
C	 0.08289	-0.72394	 0.94655	
C	 1.11882	-0.40114	 1.82054	
C	 1.39373	 0.90355	 2.29884	
C	 1.79056	 5.13855	 2.33998	
C	 6.03061	 4.74582	 2.32854	
C	 4.13011	 5.80211	 2.34255	
C	 6.69551	 2.40835	 2.30716	
C	 6.30471	 6.05983	 1.87564	
C	 6.99696	 3.75964	 2.07117	
C	 5.09880	 6.73043	 1.88314	
C	 7.61706	 1.44371	 1.83130	
C	 7.33813	 6.39894	 1.00498	
C	 8.15586	 4.09730	 1.24764	
C	 8.66988	 1.71474	 0.96005	
C	 8.31083	 5.41268	 0.71085	
C	 8.97695	 3.07036	 0.68887	
C	 3.29418	-0.15300	 2.28996	
C	 4.64413	-0.45348	 2.03881	
C	 2.32469	-1.07177	 1.81300	
C	 4.97251	-1.60508	 1.20121	
C	 5.63454	 0.51047	 2.29401	
C	 2.58668	-2.11794	 0.93259	
C	 6.28199	-1.75678	 0.64866	
C	 6.94396	 0.23898	 1.82092	
C	 7.27272	-0.78706	 0.93927	
C	 2.77979	 6.10710	 2.10077	
C	 1.13832	 7.43782	 0.74222	
C	 2.44928	 7.27525	 1.28762	
C	 4.83459	 7.79306	 1.02336	
C	 3.48062	 8.10295	 0.74580	
C	 3.93984	-2.42216	 0.64570	
N	 2.72142	 1.04876	 2.62697	
N	 5.48896	 1.83339	 2.63108	
N	 4.70333	 4.59367	 2.65416	
N	 1.93716	 3.80865	 2.65133	
C	-1.70312	 5.04378	 0.19112	
C	-1.00641	 6.29162	 0.20293	
C	 0.85589	 8.40169	-0.27619	
C	 3.21696	 9.07251	-0.27206	
C	 5.90895	 8.25595	 0.21324	
C	 7.15738	 7.56035	 0.20394	
C	 9.26212	 5.70338	-0.31757	
C	 9.93413	 3.34228	-0.33922	
C	 9.12256	 0.64709	 0.13637	
C	 8.42540	-0.60049	 0.12573	
C	 6.56148	-2.69994	-0.38977	
C	 4.20089	-3.37146	-0.39183	
C	 1.51032	-2.56537	 0.11622	
C	 0.26167	-1.86999	 0.12318	
C	-1.84404	-0.00337	-0.35830	
C	-2.51503	 2.35806	-0.33484	
C	 1.89172	 9.24932	-0.72231	
C	10.10467	 4.67110	-0.78138	
C	 5.52475	-3.53907	-0.84951	
C	-2.68698	 1.03776	-0.80127	
C	 8.15121	 7.86918	-0.78203	
C	 9.20127	 6.97206	-0.97835	
C	10.54693	 2.24412	-1.02287	
C	10.12507	 0.92541	-0.85016	
C	 4.32036	 9.69363	-0.94013	
C	 5.63793	 9.27045	-0.76266	
C	-0.40734	 8.34968	-0.94819	
C	-1.30649	 7.29752	-0.77324	
C	-2.70799	 4.78441	-0.79816	
C	-3.12941	 3.46923	-0.99606	
C	-1.78506	-1.25904	-1.04303	
C	-0.73415	-2.15975	-0.86655	
C	 3.09637	-3.97945	-1.06940	
C	 1.77901	-3.56012	-0.88029	
C	 8.72241	-1.58648	-0.87129	
C	 7.82222	-2.63459	-1.06485	
C	-3.12357	 5.89164	-1.62932	
C	-2.46002	 7.08209	-1.61735	
C	 6.73477	 9.69402	-1.60370	
C	 7.92516	 9.03028	-1.61287	
C	10.53738	-0.16479	-1.70492	
C	 9.87304	-1.35489	-1.71479	
C	 0.68094	-3.96714	-1.72739	
C	-0.50978	-3.30381	-1.72076	
H	 8.71414	 9.33266	-2.30593	
H	 6.56902	10.52812	-2.29020	
H	 4.10276	10.44406	-1.70488	
H	 1.68728	 9.97436	-1.51463	
H	-0.61477	 9.10224	-1.71365	
H	-2.75624	 7.87962	-2.30324	
H	-3.95113	 5.73473	-2.32575	
H	-3.87186	 3.26108	-1.77116	
H	-3.40372	 0.84213	-1.60333	
H	-2.52915	-1.45853	-1.81879	
H	-1.29986	-3.59248	-2.41839	
H	 0.84556	-4.78706	-2.43104	
H	 3.31228	-4.71410	-1.84981	
H	 5.72719	-4.24844	-1.65641	
H	 8.02704	-3.37145	-1.84612	
H	10.16608	-2.13858	-2.41778	
H	11.36267	 0.00583	-2.40082	
H	11.28758	 2.46724	-1.79549	
H	10.81963	 4.88177	-1.58119	
H	 9.94365	 7.18636	-1.75177	
Fe	 3.71306	 2.82141	 2.79484	
111
charge=2, mult=3, Total Energy=-4690.60951 Ha
C	-4.40997	-2.75830	-0.08679	
C	-4.25985	-1.47053	 0.51277	
C	-5.14004	-0.43716	 0.06936	
C	-3.05908	-1.14321	 1.27322	
C	-4.84330	 0.90565	 0.39517	
C	-3.72934	 1.15239	 1.20359	
C	-2.77263	 0.19362	 1.56351	
C	-3.08611	 2.38108	 1.21778	
C	-3.51072	 3.45215	 0.42538	
C	-3.38985	-3.72086	 0.08546	
C	-2.30282	-3.38197	 0.89610	
C	-2.04798	-2.09957	 1.39989	
C	-1.75666	 2.13446	 1.58603	
C	 2.48074	 1.84668	 1.29787	
C	 0.54241	 2.85422	 1.46113	
C	 3.20481	-0.44692	 1.15803	
C	 2.68146	 3.17208	 0.89111	
C	 3.46255	 0.91179	 0.96090	
C	 1.45460	 3.80967	 0.99418	
C	 4.10872	-1.36440	 0.60638	
C	 3.66471	 3.58934	-0.01064	
C	 4.56654	 1.31350	 0.09791	
C	 5.12033	-1.03952	-0.30220	
C	 4.65067	 2.65182	-0.39361	
C	 5.38164	 0.32925	-0.53948	
C	-0.10941	-3.10574	 1.23079	
C	 1.22279	-3.36858	 0.89966	
C	-1.07594	-4.01859	 0.78893	
C	 1.53418	-4.48341	 0.01235	
C	 2.18971	-2.38668	 1.12934	
C	-0.84625	-5.04219	-0.13521	
C	 2.81486	-4.57562	-0.61339	
C	 3.46549	-2.59280	 0.58766	
C	 3.78735	-3.58671	-0.34116	
C	-0.81922	 3.13796	 1.32458	
C	-2.57386	 4.46778	 0.12848	
C	-1.22820	 4.32685	 0.58516	
C	 1.12061	 4.91209	 0.20245	
C	-0.25047	 5.19954	 0.01679	
C	 0.49049	-5.30585	-0.51061	
Fe	 0.24152	-0.14452	 1.79614	
N	-0.69631	-1.91760	 1.63233	
N	 2.01957	-1.06755	 1.50876	
N	 1.16517	 1.63669	 1.67104	
N	-1.55078	 0.78709	 1.83124	
C	-5.37350	 2.00399	-0.33393	
C	-4.70824	 3.27533	-0.31879	
C	-2.94223	 5.46000	-0.83772	
C	-0.60118	 6.19837	-0.94884	
C	 2.13481	 5.43363	-0.64521	
C	 3.40486	 4.77347	-0.75156	
C	 5.53589	 3.00737	-1.46264	
C	 6.27263	 0.66723	-1.60934	
C	 5.55401	-2.06530	-1.18439	
C	 4.88840	-3.33676	-1.20385	
C	 3.05912	-5.47488	-1.70185	
C	 0.71666	-6.21086	-1.59835	
C	-1.95840	-5.49046	-0.89712	
C	-3.22831	-4.83081	-0.78686	
C	-5.42091	-3.02072	-1.06769	
C	-6.15635	-0.68150	-0.91086	
C	-1.95635	 6.35154	-1.31285	
C	 6.37941	 2.01661	-2.01010	
C	 2.01796	-6.32477	-2.13380	
C	-6.31970	-1.98952	-1.41586	
C	 4.32904	 5.14734	-1.77972	
C	 5.39687	 4.29213	-2.07084	
C	 6.86948	-0.38733	-2.36526	
C	 6.48909	-1.72475	-2.21440	
C	 0.44359	 6.86757	-1.65604	
C	 1.78200	 6.47135	-1.56671	
C	-4.23746	 5.38978	-1.43491	
C	-5.09403	 4.30185	-1.23973	
C	-6.42907	 1.75371	-1.26877	
C	-6.83371	 0.43374	-1.49141	
C	-5.36396	-4.24362	-1.80320	
C	-4.27264	-5.11482	-1.72467	
C	-0.41020	-6.81667	-2.23322	
C	-1.72548	-6.43722	-1.94620	
C	 5.15458	-4.27401	-2.25327	
C	 4.27487	-5.34472	-2.44033	
C	-6.92158	 2.87498	-2.03549	
C	-6.28853	 4.08247	-2.02208	
C	 2.81438	 6.95322	-2.45538	
C	 4.02093	 6.32611	-2.55645	
C	 6.87829	-2.76947	-3.13375	
C	 6.24598	-3.97727	-3.15238	
C	-2.86071	-6.84132	-2.74344	
C	-4.06739	-6.21541	-2.63802	
H	 4.75785	 6.67536	-3.28395	
H	 2.58534	 7.80365	-3.10243	
H	 0.16692	 7.63779	-2.38083	
H	-2.22684	 7.09734	-2.06518	
H	-4.51507	 6.15841	-2.16102	
H	-6.64420	 4.89315	-2.66300	
H	-7.78466	 2.71786	-2.68729	
H	-7.61737	 0.23728	-2.22813	
H	-7.07999	-2.17683	-2.17908	
H	-6.14678	-4.44104	-2.54046	
H	-4.88931	-6.49989	-3.29980	
H	-2.71668	-7.62693	-3.48951	
H	-0.22809	-7.51524	-3.05443	
H	 2.19277	-6.99911	-2.97660	
H	 4.45928	-6.04331	-3.26092	
H	 6.51763	-4.72445	-3.90220	
H	 7.65678	-2.54942	-3.86853	
H	 7.55829	-0.12094	-3.17117	
H	 7.04164	 2.27696	-2.84016	
H	 6.08451	 4.56001	-2.87737	
H	 0.72903	-0.34836	 4.34269	
H	-0.03594	-0.37755	 4.34014	
111
charge=2, mult=3, Total Energy=-4690.64716 Ha
C	-0.90255	 0.26656	 0.67095	
C	-0.75030	 1.57804	 1.21825	
C	-1.55361	 2.60892	 0.64326	
C	 0.38865	 1.91062	 2.08588	
C	-1.24144	 3.95857	 0.90643	
C	-0.20524	 4.21399	 1.80820	
C	 0.60866	 3.25425	 2.38080	
C	 0.47288	 5.43962	 1.82123	
C	 0.15008	 6.46861	 0.93232	
C	 0.07066	-0.71617	 0.96046	
C	 1.11203	-0.37050	 1.82433	
C	 1.37662	 0.92227	 2.30835	
C	 1.71179	 5.25005	 2.40284	
C	 6.00092	 4.74605	 2.34326	
C	 4.09161	 5.82301	 2.35665	
C	 6.77053	 2.41403	 2.38763	
C	 6.26866	 6.04726	 1.88433	
C	 6.99046	 3.76163	 2.11185	
C	 5.05946	 6.72828	 1.89172	
C	 7.58680	 1.46321	 1.80362	
C	 7.31338	 6.40618	 1.02986	
C	 8.13300	 4.10791	 1.25450	
C	 8.62603	 1.73272	 0.90945	
C	 8.28735	 5.42770	 0.72828	
C	 8.93931	 3.08618	 0.66801	
C	 3.28688	-0.15363	 2.30936	
C	 4.64373	-0.47888	 2.08529	
C	 2.32130	-1.05132	 1.82562	
C	 4.95612	-1.61899	 1.21362	
C	 5.66753	 0.41804	 2.37629	
C	 2.57086	-2.11906	 0.96011	
C	 6.25272	-1.75583	 0.63214	
C	 6.90830	 0.23765	 1.79530	
C	 7.23444	-0.77707	 0.89131	
C	 2.73599	 6.15206	 2.13129	
C	 1.13264	 7.45147	 0.69255	
C	 2.42693	 7.30577	 1.27709	
C	 4.81328	 7.80946	 1.04184	
C	 3.46816	 8.12919	 0.74846	
C	 3.91725	-2.43399	 0.66748	
N	 2.71292	 1.05985	 2.62239	
N	 5.56705	 1.77251	 2.87115	
N	 4.66343	 4.60310	 2.64736	
N	 1.81232	 3.88751	 2.87338	
C	-1.67745	 5.03265	 0.08709	
C	-0.98394	 6.28253	 0.09946	
C	 0.86782	 8.41760	-0.33891	
C	 3.21662	 9.10762	-0.27043	
C	 5.90077	 8.28239	 0.25537	
C	 7.14467	 7.58481	 0.25020	
C	 9.24962	 5.73057	-0.29202	
C	 9.89851	 3.37122	-0.36461	
C	 9.06546	 0.67141	 0.07559	
C	 8.37181	-0.57823	 0.06601	
C	 6.52177	-2.70557	-0.41339	
C	 4.17300	-3.39635	-0.36558	
C	 1.48667	-2.57976	 0.16200	
C	 0.24268	-1.88229	 0.16286	
C	-1.86054	-0.02046	-0.35790	
C	-2.50847	 2.33988	-0.39767	
C	 1.90512	 9.27754	-0.74854	
C	10.08291	 4.70559	-0.77397	
C	 5.48642	-3.55901	-0.84079	
C	-2.69165	 1.01185	-0.82753	
C	 8.15802	 7.91141	-0.71419	
C	 9.20276	 7.01809	-0.92021	
C	10.49027	 2.27710	-1.06739	
C	10.05998	 0.95826	-0.91319	
C	 4.33467	 9.74343	-0.90299	
C	 5.64373	 9.31958	-0.70511	
C	-0.37485	 8.34307	-1.04041	
C	-1.26749	 7.28106	-0.88627	
C	-2.66737	 4.76083	-0.91047	
C	-3.09695	 3.44449	-1.08669	
C	-1.81099	-1.29780	-1.00631	
C	-0.76678	-2.19403	-0.81048	
C	 3.05777	-4.02206	-1.01286	
C	 1.74784	-3.60143	-0.81381	
C	 8.65966	-1.56145	-0.93375	
C	 7.76740	-2.62037	-1.10841	
C	-3.06357	 5.85876	-1.76509	
C	-2.40194	 7.04994	-1.75372	
C	 6.76202	 9.76489	-1.51040	
C	 7.94926	 9.10001	-1.51463	
C	10.46006	-0.12661	-1.78261	
C	 9.79809	-1.31762	-1.79244	
C	 0.63318	-4.03387	-1.63094	
C	-0.55432	-3.36949	-1.62914	
H	 8.75313	 9.42148	-2.18189	
H	 6.61248	10.61979	-2.17496	
H	 4.13176	10.50557	-1.66023	
H	 1.71545	10.00210	-1.54496	
H	-0.57164	 9.08847	-1.81586	
H	-2.68682	 7.83876	-2.45448	
H	-3.87778	 5.69409	-2.47548	
H	-3.82914	 3.22894	-1.86972	
H	-3.40310	 0.80316	-1.63093	
H	-2.55998	-1.51438	-1.77275	
H	-1.35532	-3.68032	-2.30481	
H	 0.78594	-4.87761	-2.30891	
H	 3.26407	-4.77179	-1.78150	
H	 5.67950	-4.27125	-1.64742	
H	 7.96731	-3.35370	-1.89449	
H	10.08588	-2.09588	-2.50375	
H	11.27758	 0.04877	-2.48660	
H	11.22598	 2.50444	-1.84371	
H	10.79752	 4.92636	-1.57130	
H	 9.95494	 7.24697	-1.67990	
H	 1.87302	 3.84264	 3.90336	
H	 5.51025	 1.79783	 3.90141	
Fe	 3.68772	 2.83012	 2.71281	
111
charge=2, mult=3, Total Energy=-4690.64616 Ha
C	-0.88655	 0.28053	 0.69368	
C	-0.74405	 1.57760	 1.27430	
C	-1.54892	 2.61341	 0.70943	
C	 0.38888	 1.89330	 2.16637	
C	-1.22361	 3.95765	 0.97117	
C	-0.16173	 4.20165	 1.84992	
C	 0.64650	 3.24622	 2.43322	
C	 0.51874	 5.42781	 1.84450	
C	 0.17875	 6.46152	 0.96775	
C	 0.09822	-0.69493	 0.93903	
C	 1.13223	-0.35605	 1.81960	
C	 1.31794	 0.87333	 2.41994	
C	 1.76253	 5.23993	 2.40860	
C	 6.03744	 4.76033	 2.29514	
C	 4.13261	 5.83078	 2.33904	
C	 6.70345	 2.42542	 2.28070	
C	 6.30462	 6.06627	 1.84883	
C	 6.99969	 3.77391	 2.04067	
C	 5.09557	 6.74331	 1.86979	
C	 7.61486	 1.46193	 1.81530	
C	 7.34034	 6.41087	 0.98051	
C	 8.15884	 4.11002	 1.21890	
C	 8.67269	 1.72646	 0.94552	
C	 8.31245	 5.42544	 0.68271	
C	 8.97956	 3.08004	 0.66541	
C	 3.31714	-0.23432	 2.37417	
C	 4.66007	-0.47084	 2.08331	
C	 2.35634	-1.04067	 1.80153	
C	 4.98982	-1.60692	 1.21354	
C	 5.64653	 0.51158	 2.30414	
C	 2.60816	-2.08563	 0.90828	
C	 6.29947	-1.75623	 0.65844	
C	 6.94282	 0.24973	 1.82279	
C	 7.28426	-0.78387	 0.94725	
C	 2.77722	 6.15236	 2.12775	
C	 1.15403	 7.44730	 0.71269	
C	 2.45615	 7.30462	 1.27712	
C	 4.83908	 7.81534	 1.01147	
C	 3.48922	 8.12873	 0.73135	
C	 3.95533	-2.40588	 0.64254	
Fe	 3.77945	 2.84759	 2.70671	
N	 2.69088	 0.96901	 2.87977	
N	 5.49726	 1.84925	 2.60165	
N	 4.70888	 4.60968	 2.61558	
N	 1.86816	 3.88115	 2.89338	
C	-1.67417	 5.03787	 0.16578	
C	-0.97616	 6.28334	 0.16298	
C	 0.87106	 8.41546	-0.31259	
C	 3.22373	 9.09727	-0.29208	
C	 5.91573	 8.27567	 0.20247	
C	 7.16126	 7.57639	 0.18708	
C	 9.26602	 5.71310	-0.34674	
C	 9.93765	 3.35196	-0.36410	
C	 9.12981	 0.65282	 0.13421	
C	 8.43799	-0.59692	 0.13492	
C	 6.57852	-2.70429	-0.38059	
C	 4.22001	-3.36365	-0.39744	
C	 1.52955	-2.53124	 0.10102	
C	 0.28074	-1.83952	 0.11744	
C	-1.85453	 0.00366	-0.33597	
C	-2.52210	 2.35325	-0.31958	
C	 1.90171	 9.26868	-0.74637	
C	10.10431	 4.67873	-0.80812	
C	 5.54276	-3.54006	-0.84091	
C	-2.70696	 1.03426	-0.76786	
C	 8.16030	 7.88475	-0.79797	
C	 9.20508	 6.98809	-1.00086	
C	10.55391	 2.24547	-1.03682	
C	10.13690	 0.93056	-0.85200	
C	 4.33177	 9.72148	-0.95120	
C	 5.64458	 9.29656	-0.76992	
C	-0.38931	 8.34629	-0.98478	
C	-1.28159	 7.28894	-0.81022	
C	-2.69166	 4.77606	-0.80700	
C	-3.12775	 3.46369	-0.98308	
C	-1.78728	-1.25035	-1.01661	
C	-0.72552	-2.13913	-0.85602	
C	 3.11001	-3.96009	-1.07301	
C	 1.79549	-3.53318	-0.88758	
C	 8.73957	-1.59306	-0.85376	
C	 7.84546	-2.64180	-1.04611	
C	-3.10788	 5.88020	-1.64440	
C	-2.44115	 7.06788	-1.64658	
C	 6.74966	 9.72465	-1.60260	
C	 7.93677	 9.05842	-1.61618	
C	10.55938	-0.17302	-1.68903	
C	 9.90005	-1.36402	-1.68946	
C	 0.69032	-3.94382	-1.72592	
C	-0.50175	-3.28531	-1.71016	
H	 8.72849	 9.36839	-2.30311	
H	 6.58978	10.56771	-2.27980	
H	 4.11788	10.47351	-1.71548	
H	 1.69906	 9.99005	-1.54246	
H	-0.60250	 9.09447	-1.75317	
H	-2.74166	 7.86160	-2.33518	
H	-3.94215	 5.72144	-2.33247	
H	-3.87785	 3.25456	-1.75064	
H	-3.42876	 0.83473	-1.56408	
H	-2.53721	-1.45688	-1.78500	
H	-1.29759	-3.58008	-2.39877	
H	 0.85043	-4.76648	-2.42757	
H	 3.32025	-4.69772	-1.85238	
H	 5.74599	-4.24890	-1.64803	
H	 8.05496	-3.38183	-1.82316	
H	10.20390	-2.15550	-2.37936	
H	11.39144	-0.00997	-2.37900	
H	11.29607	 2.46252	-1.80990	
H	10.81631	 4.88700	-1.61139	
H	 9.94698	 7.20552	-1.77403	
H	 1.94587	 3.86072	 3.92299	
H	 2.74938	 1.01090	 3.90977	
111
charge=2, mult=3, Total Energy=-4690.64716 Ha
C	-0.90304	 0.26608	 0.67256	
C	-0.75057	 1.57754	 1.21977	
C	-1.55378	 2.60844	 0.64480	
C	 0.38847	 1.91016	 2.08720	
C	-1.24114	 3.95805	 0.90761	
C	-0.20468	 4.21344	 1.80915	
C	 0.60889	 3.25379	 2.38217	
C	 0.47388	 5.43873	 1.82157	
C	 0.15083	 6.46767	 0.93275	
C	 0.07030	-0.71664	 0.96181	
C	 1.11185	-0.37072	 1.82529	
C	 1.37648	 0.92205	 2.30919	
C	 1.71271	 5.24912	 2.40332	
C	 6.00203	 4.74662	 2.34468	
C	 4.09241	 5.82303	 2.35771	
C	 6.77111	 2.41459	 2.38832	
C	 6.26945	 6.04772	 1.88537	
C	 6.99150	 3.76224	 2.11307	
C	 5.06004	 6.72843	 1.89254	
C	 7.58664	 1.46396	 1.80319	
C	 7.31398	 6.40666	 1.03069	
C	 8.13375	 4.10851	 1.25534	
C	 8.62602	 1.73341	 0.90917	
C	 8.28805	 5.42832	 0.72917	
C	 8.93979	 3.08684	 0.66837	
C	 3.28682	-0.15362	 2.30926	
C	 4.64365	-0.47830	 2.08473	
C	 2.32121	-1.05141	 1.82603	
C	 4.95600	-1.61824	 1.21286	
C	 5.66712	 0.41900	 2.37528	
C	 2.57076	-2.11898	 0.96034	
C	 6.25237	-1.75482	 0.63100	
C	 6.90762	 0.23879	 1.79391	
C	 7.23388	-0.77585	 0.88998	
C	 2.73677	 6.15150	 2.13195	
C	 1.13325	 7.45063	 0.69299	
C	 2.42749	 7.30506	 1.27756	
C	 4.81369	 7.80936	 1.04250	
C	 3.46849	 8.12873	 0.74902	
C	 3.91713	-2.43350	 0.66721	
N	 2.71290	 1.05976	 2.62263	
N	 5.56708	 1.77335	 2.87187	
N	 4.66471	 4.60354	 2.64947	
N	 1.81291	 3.88674	 2.87484	
C	-1.67709	 5.03198	 0.08814	
C	-0.98338	 6.28170	 0.10020	
C	 0.86820	 8.41681	-0.33831	
C	 3.21679	 9.10711	-0.26982	
C	 5.90104	 8.28241	 0.25594	
C	 7.14506	 7.58512	 0.25085	
C	 9.25018	 5.73123	-0.29119	
C	 9.89902	 3.37198	-0.36418	
C	 9.06523	 0.67234	 0.07494	
C	 8.37136	-0.57711	 0.06490	
C	 6.52141	-2.70458	-0.41446	
C	 4.17277	-3.39573	-0.36595	
C	 1.48638	-2.57985	 0.16262	
C	 0.24230	-1.88263	 0.16404	
C	-1.86120	-0.02092	-0.35606	
C	-2.50887	 2.33940	-0.39587	
C	 1.90528	 9.27693	-0.74794	
C	10.08356	 4.70637	-0.77325	
C	 5.48609	-3.55817	-0.84158	
C	-2.69236	 1.01140	-0.82560	
C	 8.15827	 7.91177	-0.71365	
C	 9.20317	 7.01865	-0.91953	
C	10.49062	 2.27797	-1.06729	
C	10.05996	 0.95923	-0.91360	
C	 4.33467	 9.74307	-0.90246	
C	 5.64378	 9.31942	-0.70465	
C	-0.37456	 8.34224	-1.03969	
C	-1.26712	 7.28026	-0.88547	
C	-2.66733	 4.76021	-0.90915	
C	-3.09728	 3.44401	-1.08501	
C	-1.81174	-1.29824	-1.00452	
C	-0.76739	-2.19436	-0.80906	
C	 3.05746	-4.02164	-1.01290	
C	 1.74751	-3.60133	-0.81343	
C	 8.65924	-1.56030	-0.93485	
C	 7.76700	-2.61922	-1.10956	
C	-3.06347	 5.85808	-1.76385	
C	-2.40171	 7.04916	-1.75271	
C	 6.76185	 9.76475	-1.51016	
C	 7.94920	 9.10012	-1.51433	
C	10.45987	-0.12551	-1.78325	
C	 9.79774	-1.31642	-1.79341	
C	 0.63265	-4.03381	-1.63023	
C	-0.55494	-3.36964	-1.62794	
H	 8.75296	 9.42143	-2.18184	
H	 6.61193	10.61938	-2.17501	
H	 4.13148	10.50512	-1.65976	
H	 1.71552	10.00157	-1.54428	
H	-0.57138	 9.08776	-1.81504	
H	-2.68652	 7.83796	-2.45357	
H	-3.87777	 5.69333	-2.47414	
H	-3.82971	 3.22834	-1.86780	
H	-3.40402	 0.80271	-1.62883	
H	-2.56097	-1.51471	-1.77079	
H	-1.35608	-3.68040	-2.30351	
H	 0.78538	-4.87735	-2.30850	
H	 3.26380	-4.77124	-1.78167	
H	 5.67909	-4.27043	-1.64823	
H	 7.96690	-3.35253	-1.89569	
H	10.08544	-2.09458	-2.50489	
H	11.27743	 0.05000	-2.48717	
H	11.22647	 2.50551	-1.84345	
H	10.79816	 4.92727	-1.57058	
H	 9.95539	 7.24738	-1.67925	
H	 1.87266	 3.84284	 3.90481	
H	 5.51264	 1.79580	 3.90238	
Fe	 3.68822	 2.82969	 2.71372	
109
charge=2, mult=3, Total Energy=-4689.44231 Ha
C	-0.89444	 0.26023	 0.67888	
C	-0.73999	 1.56616	 1.23566	
C	-1.56044	 2.60586	 0.70122	
C	 0.42450	 1.88856	 2.05222	
C	-1.24508	 3.95153	 0.99599	
C	-0.17144	 4.19736	 1.85687	
C	 0.73662	 3.22732	 2.30159	
C	 0.50328	 5.40848	 1.86763	
C	 0.15444	 6.46285	 1.01835	
C	 0.08323	-0.72342	 0.95099	
C	 1.12964	-0.38457	 1.81425	
C	 1.39356	 0.90897	 2.28393	
C	 1.80253	 5.13999	 2.31781	
C	 6.03236	 4.73204	 2.30904	
C	 4.11964	 5.79799	 2.32043	
C	 6.69194	 2.41441	 2.29089	
C	 6.29597	 6.03514	 1.86676	
C	 7.00225	 3.75745	 2.06173	
C	 5.08491	 6.71003	 1.87409	
C	 7.59832	 1.45340	 1.82383	
C	 7.34085	 6.39109	 1.00891	
C	 8.16499	 4.09625	 1.24942	
C	 8.66927	 1.71610	 0.96420	
C	 8.31775	 5.41258	 0.71637	
C	 8.98456	 3.06709	 0.69434	
C	 3.30666	-0.15722	 2.27223	
C	 4.64764	-0.46558	 2.02761	
C	 2.34080	-1.05950	 1.80667	
C	 4.97717	-1.62081	 1.20032	
C	 5.62566	 0.50133	 2.27540	
C	 2.59409	-2.12308	 0.93527	
C	 6.28752	-1.76893	 0.65160	
C	 6.92318	 0.24234	 1.81360	
C	 7.26919	-0.79458	 0.94193	
C	 2.77875	 6.11202	 2.08665	
C	 1.13502	 7.44310	 0.74426	
C	 2.44702	 7.28405	 1.28536	
C	 4.82969	 7.79116	 1.02529	
C	 3.48094	 8.10943	 0.74775	
C	 3.94213	-2.43547	 0.64843	
N	 2.73394	 1.06106	 2.59514	
N	 5.47105	 1.83866	 2.59792	
N	 4.69189	 4.57274	 2.61388	
N	 1.95938	 3.79649	 2.61104	
C	-1.70090	 5.03687	 0.20024	
C	-1.00211	 6.29046	 0.21135	
C	 0.85216	 8.40956	-0.27507	
C	 3.21627	 9.08142	-0.27109	
C	 5.90628	 8.25349	 0.22161	
C	 7.15965	 7.55431	 0.21329	
C	 9.27254	 5.70390	-0.31156	
C	 9.94491	 3.34043	-0.33333	
C	 9.12233	 0.64677	 0.14563	
C	 8.42312	-0.60637	 0.13437	
C	 6.56742	-2.71451	-0.38806	
C	 4.20426	-3.38685	-0.39049	
C	 1.51599	-2.56964	 0.12448	
C	 0.26262	-1.87072	 0.13226	
C	-1.85156	-0.01115	-0.35243	
C	-2.52334	 2.35246	-0.32910	
C	 1.88960	 9.25728	-0.72016	
C	10.11560	 4.67043	-0.77411	
C	 5.52932	-3.55363	-0.84694	
C	-2.69520	 1.03089	-0.79407	
C	 8.15161	 7.86437	-0.77185	
C	 9.20712	 6.96904	-0.97135	
C	10.55156	 2.24277	-1.01630	
C	10.12392	 0.92292	-0.84020	
C	 4.31999	 9.69569	-0.93772	
C	 5.63847	 9.26632	-0.75494	
C	-0.40777	 8.35154	-0.94548	
C	-1.30417	 7.29341	-0.76529	
C	-2.70498	 4.77961	-0.78806	
C	-3.13203	 3.46313	-0.98922	
C	-1.78770	-1.26320	-1.03654	
C	-0.73130	-2.16164	-0.85692	
C	 3.09964	-3.98797	-1.06702	
C	 1.78167	-3.56253	-0.87287	
C	 8.72206	-1.58939	-0.86311	
C	 7.82473	-2.64326	-1.06165	
C	-3.11882	 5.88477	-1.62166	
C	-2.45536	 7.07580	-1.61075	
C	 6.73449	 9.68678	-1.59729	
C	 7.92520	 9.02263	-1.60526	
C	10.53440	-0.16509	-1.69752	
C	 9.87017	-1.35568	-1.70830	
C	 0.68454	-3.96631	-1.72168	
C	-0.50636	-3.30268	-1.71397	
H	 8.71360	 9.32320	-2.29978	
H	 6.56894	10.51886	-2.28632	
H	 4.10906	10.44546	-1.70501	
H	 1.68499	 9.98224	-1.51270	
H	-0.62065	 9.10000	-1.71346	
H	-2.75060	 7.87169	-2.29900	
H	-3.94495	 5.72662	-2.31953	
H	-3.87467	 3.26038	-1.76561	
H	-3.41299	 0.83475	-1.59524	
H	-2.52895	-1.46702	-1.81392	
H	-1.29590	-3.58915	-2.41314	
H	 0.84931	-4.78411	-2.42779	
H	 3.30931	-4.72164	-1.85006	
H	 5.73186	-4.26268	-1.65427	
H	 8.03455	-3.37589	-1.84558	
H	10.16202	-2.13777	-2.41359	
H	11.35812	 0.00704	-2.39494	
H	11.29218	 2.46048	-1.79054	
H	10.83164	 4.88131	-1.57308	
H	 9.94677	 7.18788	-1.74615	
Fe	 3.71471	 2.81697	 2.75064	
111
charge=0, mult=2, Total Energy=-4578.25958 Ha
C	-4.43365	-2.75920	-0.12711	
C	-4.28081	-1.47259	 0.47877	
C	-5.15940	-0.44043	 0.02171	
C	-3.08735	-1.15012	 1.27229	
C	-4.86876	 0.90794	 0.34798	
C	-3.77068	 1.15543	 1.17242	
C	-2.81400	 0.19698	 1.56281	
C	-3.12861	 2.38362	 1.19279	
C	-3.54088	 3.44780	 0.39016	
C	-3.41649	-3.73038	 0.04975	
C	-2.34264	-3.40429	 0.87882	
C	-2.08643	-2.12602	 1.41426	
C	-1.80107	 2.13472	 1.59520	
C	 2.45827	 1.85889	 1.34358	
C	 0.52367	 2.86710	 1.49866	
C	 3.18866	-0.46451	 1.19690	
C	 2.66032	 3.18334	 0.90520	
C	 3.43295	 0.90560	 1.00263	
C	 1.43419	 3.82229	 1.00361	
C	 4.09033	-1.37759	 0.61393	
C	 3.63577	 3.59049	-0.00561	
C	 4.53085	 1.30674	 0.11256	
C	 5.08906	-1.04837	-0.30319	
C	 4.62110	 2.64484	-0.38510	
C	 5.34729	 0.32615	-0.53406	
C	-0.15127	-3.13281	 1.25748	
C	 1.19254	-3.37871	 0.92716	
C	-1.11617	-4.04209	 0.77881	
C	 1.50307	-4.48449	 0.01058	
C	 2.17547	-2.40267	 1.16368	
C	-0.88051	-5.04990	-0.15690	
C	 2.78342	-4.57746	-0.62062	
C	 3.44805	-2.60599	 0.59255	
C	 3.76127	-3.58815	-0.34782	
C	-0.84706	 3.13511	 1.34420	
C	-2.59526	 4.46403	 0.10345	
C	-1.25287	 4.31987	 0.57621	
C	 1.10017	 4.91139	 0.19782	
C	-0.27544	 5.19562	 0.00749	
C	 0.46356	-5.30816	-0.52525	
Mn	 0.21374	-0.15503	 1.89792	
N	-0.74478	-1.96354	 1.68103	
N	 2.02163	-1.09497	 1.56843	
N	 1.15322	 1.66582	 1.74101	
N	-1.60868	 0.79587	 1.85564	
C	-5.39591	 2.00719	-0.38124	
C	-4.73429	 3.27262	-0.36028	
C	-2.95800	 5.46044	-0.86219	
C	-0.62340	 6.19703	-0.95845	
C	 2.11751	 5.43380	-0.64490	
C	 3.38089	 4.77579	-0.74621	
C	 5.51217	 3.00045	-1.45119	
C	 6.24253	 0.66714	-1.60139	
C	 5.52506	-2.07216	-1.18630	
C	 4.86344	-3.33749	-1.20850	
C	 3.03012	-5.47767	-1.70959	
C	 0.69556	-6.21347	-1.61318	
C	-1.98882	-5.49763	-0.92461	
C	-3.25243	-4.84035	-0.82144	
C	-5.44175	-3.01946	-1.11348	
C	-6.17189	-0.68565	-0.96395	
C	-1.97297	 6.35205	-1.32674	
C	 6.35442	 2.01337	-1.99596	
C	 1.99463	-6.32691	-2.14254	
C	-6.33526	-1.99054	-1.46558	
C	 4.32072	 5.15057	-1.76704	
C	 5.38054	 4.29774	-2.05165	
C	 6.84895	-0.39426	-2.35396	
C	 6.47218	-1.72426	-2.20993	
C	 0.43349	 6.87538	-1.65394	
C	 1.76350	 6.48262	-1.56170	
C	-4.26160	 5.39353	-1.46004	
C	-5.11554	 4.31248	-1.27619	
C	-6.45531	 1.75119	-1.31812	
C	-6.85360	 0.43839	-1.54117	
C	-5.38509	-4.25518	-1.84214	
C	-4.30348	-5.12414	-1.75987	
C	-0.43613	-6.82930	-2.24652	
C	-1.74543	-6.45447	-1.96912	
C	 5.13333	-4.28517	-2.25479	
C	 4.25868	-5.34892	-2.44104	
C	-6.95103	 2.88603	-2.07188	
C	-6.31998	 4.09219	-2.05225	
C	 2.81344	 6.97309	-2.43264	
C	 4.01778	 6.34580	-2.52941	
C	 6.87302	-2.78070	-3.11813	
C	 6.24244	-3.98698	-3.13925	
C	-2.88925	-6.86782	-2.75802	
C	-4.09397	-6.24162	-2.65916	
H	 4.76283	 6.70626	-3.24390	
H	 2.59592	 7.83466	-3.06979	
H	 0.15795	 7.64902	-2.37614	
H	-2.23821	 7.09483	-2.08412	
H	-4.53434	 6.16770	-2.18273	
H	-6.68468	 4.90737	-2.68318	
H	-7.82018	 2.73739	-2.71845	
H	-7.63553	 0.23980	-2.27960	
H	-7.08680	-2.17597	-2.23799	
H	-6.16779	-4.45121	-2.58042	
H	-4.91667	-6.53841	-3.31544	
H	-2.74940	-7.66491	-3.49334	
H	-0.24723	-7.53019	-3.06460	
H	 2.17022	-6.99456	-2.99059	
H	 4.44395	-6.05043	-3.25938	
H	 6.52858	-4.73771	-3.88091	
H	 7.66338	-2.56723	-3.84292	
H	 7.54204	-0.12335	-3.15532	
H	 7.01409	 2.27341	-2.82837	
H	 6.07537	 4.56454	-2.85292	
H	 1.60687	-0.22265	 4.18812	
H	 1.57469	-0.15354	 4.94775	
111
charge=0, mult=2, Total Energy=-4578.24345 Ha
C	-0.89310	 0.26211	 0.66154	
C	-0.74356	 1.57301	 1.22068	
C	-1.55483	 2.60880	 0.65983	
C	 0.39440	 1.90098	 2.08633	
C	-1.24282	 3.95714	 0.93492	
C	-0.19950	 4.20621	 1.82692	
C	 0.62155	 3.23905	 2.38273	
C	 0.48661	 5.42854	 1.84152	
C	 0.15308	 6.46547	 0.96360	
C	 0.08823	-0.71857	 0.93972	
C	 1.13223	-0.37286	 1.80311	
C	 1.39261	 0.91536	 2.29775	
C	 1.72826	 5.23355	 2.41501	
C	 6.02903	 4.72646	 2.29981	
C	 4.11078	 5.80411	 2.34435	
C	 6.71772	 2.39673	 2.28678	
C	 6.28538	 6.03030	 1.84241	
C	 7.00899	 3.75090	 2.05197	
C	 5.07106	 6.70470	 1.86359	
C	 7.62791	 1.43367	 1.80656	
C	 7.32613	 6.38687	 0.98539	
C	 8.15521	 4.08917	 1.22081	
C	 8.67684	 1.70372	 0.92918	
C	 8.30528	 5.40976	 0.68637	
C	 8.98063	 3.06015	 0.65561	
C	 3.30966	-0.16065	 2.27448	
C	 4.66100	-0.46321	 2.02749	
C	 2.34583	-1.05096	 1.79358	
C	 4.98455	-1.61995	 1.18583	
C	 5.66042	 0.47867	 2.28710	
C	 2.59679	-2.11965	 0.92415	
C	 6.29448	-1.77615	 0.63197	
C	 6.95326	 0.22104	 1.80503	
C	 7.28538	-0.80912	 0.91908	
C	 2.75641	 6.13117	 2.13070	
C	 1.13673	 7.44607	 0.71504	
C	 2.43962	 7.29174	 1.28186	
C	 4.82276	 7.79506	 1.02082	
C	 3.47620	 8.11796	 0.74367	
C	 3.94582	-2.43461	 0.63655	
N	 2.72862	 1.05485	 2.60700	
N	 5.51877	 1.82113	 2.60840	
N	 4.69975	 4.57406	 2.63102	
N	 1.83120	 3.86171	 2.86553	
C	-1.69428	 5.04482	 0.13314	
C	-0.99591	 6.28798	 0.14619	
C	 0.85924	 8.42719	-0.30248	
C	 3.21335	 9.10707	-0.26618	
C	 5.90587	 8.26707	 0.22798	
C	 7.15311	 7.57126	 0.21134	
C	 9.26785	 5.70769	-0.33556	
C	 9.93744	 3.34111	-0.37396	
C	 9.13110	 0.62892	 0.11045	
C	 8.43414	-0.61801	 0.10311	
C	 6.56791	-2.73113	-0.40691	
C	 4.20667	-3.40024	-0.39458	
C	 1.51509	-2.57659	 0.12813	
C	 0.26136	-1.88211	 0.13861	
C	-1.85711	-0.01889	-0.36278	
C	-2.52406	 2.34391	-0.37379	
C	 1.89228	 9.28607	-0.71979	
C	10.11322	 4.67707	-0.79898	
C	 5.53002	-3.56918	-0.85188	
C	-2.70720	 1.01974	-0.80839	
C	 8.15828	 7.88955	-0.75729	
C	 9.20993	 6.99369	-0.96502	
C	10.55030	 2.23581	-1.05083	
C	10.12909	 0.91665	-0.87663	
C	 4.32547	 9.73743	-0.90738	
C	 5.63898	 9.30570	-0.72670	
C	-0.39911	 8.36380	-0.97996	
C	-1.29176	 7.30298	-0.82236	
C	-2.69898	 4.77757	-0.84862	
C	-3.13180	 3.46143	-1.03287	
C	-1.80110	-1.28768	-1.01757	
C	-0.74458	-2.18293	-0.83334	
C	 3.09447	-4.01265	-1.05163	
C	 1.78023	-3.58871	-0.85407	
C	 8.72605	-1.61243	-0.89272	
C	 7.83086	-2.66260	-1.08128	
C	-3.10654	 5.88825	-1.68145	
C	-2.44243	 7.08022	-1.66928	
C	 6.74862	 9.74089	-1.54623	
C	 7.93721	 9.07202	-1.56108	
C	10.54017	-0.18120	-1.72686	
C	 9.87918	-1.37358	-1.73453	
C	 0.66759	-4.00751	-1.67855	
C	-0.52339	-3.34437	-1.66809	
H	 8.73046	 9.39115	-2.24289	
H	 6.59545	10.59130	-2.21637	
H	 4.11884	10.50090	-1.66279	
H	 1.69325	10.01658	-1.50886	
H	-0.60742	 9.11808	-1.74423	
H	-2.74056	 7.87509	-2.35835	
H	-3.93284	 5.73582	-2.38126	
H	-3.87477	 3.25566	-1.80863	
H	-3.42310	 0.81433	-1.60885	
H	-2.54604	-1.50261	-1.78887	
H	-1.32001	-3.64892	-2.35254	
H	 0.82017	-4.83992	-2.37107	
H	 3.29923	-4.75606	-1.82730	
H	 5.72697	-4.28003	-1.65946	
H	 8.03651	-3.39952	-1.86295	
H	10.17835	-2.15633	-2.43704	
H	11.36597	-0.01508	-2.42432	
H	11.28726	 2.45506	-1.82873	
H	10.82566	 4.89168	-1.60021	
H	 9.95314	 7.22368	-1.73380	
H	 1.92364	 3.79006	 3.89026	
H	 3.77645	 2.75185	 4.28568	
Mn	 3.76976	 2.78826	 2.77158	
111
charge=0, mult=2, Total Energy=-4578.27214 Ha
C	-0.89967	 0.25387	 0.65341	
C	-0.74201	 1.56500	 1.21606	
C	-1.55044	 2.60507	 0.65921	
C	 0.39603	 1.88635	 2.08592	
C	-1.23166	 3.95117	 0.93507	
C	-0.18154	 4.19638	 1.82338	
C	 0.62622	 3.22963	 2.38864	
C	 0.50491	 5.42316	 1.84414	
C	 0.16012	 6.46030	 0.97000	
C	 0.07315	-0.73379	 0.92889	
C	 1.11556	-0.39573	 1.80015	
C	 1.37686	 0.88740	 2.30020	
C	 1.73792	 5.23835	 2.43978	
C	 6.12439	 4.78887	 2.39293	
C	 4.12202	 5.91113	 2.44004	
C	 6.71773	 2.40486	 2.30588	
C	 6.30421	 6.03686	 1.83064	
C	 7.02866	 3.76951	 2.09324	
C	 5.07486	 6.71831	 1.84868	
C	 7.61654	 1.45112	 1.80905	
C	 7.32952	 6.38261	 0.94684	
C	 8.16845	 4.09595	 1.22832	
C	 8.68407	 1.71243	 0.94163	
C	 8.31011	 5.40625	 0.67307	
C	 8.99363	 3.06416	 0.66793	
C	 3.29665	-0.17772	 2.25585	
C	 4.64973	-0.47202	 2.00330	
C	 2.33205	-1.07415	 1.78014	
C	 4.97559	-1.61391	 1.16216	
C	 5.64474	 0.49046	 2.25766	
C	 2.58808	-2.13019	 0.90058	
C	 6.29270	-1.76676	 0.61172	
C	 6.93822	 0.23480	 1.78625	
C	 7.27857	-0.79740	 0.90704	
C	 2.76435	 6.16089	 2.17501	
C	 1.13773	 7.44430	 0.71826	
C	 2.44340	 7.29558	 1.28709	
C	 4.82559	 7.78418	 0.97642	
C	 3.47756	 8.10839	 0.72156	
C	 3.93719	-2.43616	 0.60867	
Mn	 3.72425	 2.76768	 2.71134	
N	 2.71958	 1.02647	 2.60061	
N	 5.50078	 1.81838	 2.60140	
N	 4.76521	 4.68574	 2.89174	
N	 1.83325	 3.85986	 2.89306	
C	-1.69168	 5.04207	 0.14432	
C	-0.99955	 6.28692	 0.16272	
C	 0.85187	 8.42791	-0.29682	
C	 3.20648	 9.09673	-0.29291	
C	 5.90556	 8.24806	 0.17320	
C	 7.14910	 7.55344	 0.15735	
C	 9.28291	 5.70013	-0.35110	
C	 9.96328	 3.34101	-0.35536	
C	 9.14496	 0.63694	 0.13100	
C	 8.44701	-0.61489	 0.11429	
C	 6.57446	-2.72559	-0.42076	
C	 4.20473	-3.39913	-0.42379	
C	 1.50069	-2.58854	 0.10410	
C	 0.24901	-1.89036	 0.11777	
C	-1.86695	-0.01994	-0.37303	
C	-2.52931	 2.34391	-0.36813	
C	 1.88091	 9.28689	-0.72230	
C	10.13703	 4.67504	-0.79040	
C	 5.53537	-3.57332	-0.86712	
C	-2.71528	 1.02347	-0.80938	
C	 8.15546	 7.86622	-0.81047	
C	 9.21494	 6.97620	-0.99807	
C	10.58296	 2.23906	-1.01723	
C	10.15690	 0.91873	-0.84161	
C	 4.31715	 9.71586	-0.94668	
C	 5.63151	 9.27873	-0.78221	
C	-0.41625	 8.37048	-0.95502	
C	-1.30500	 7.30765	-0.79374	
C	-2.70884	 4.77905	-0.82709	
C	-3.14131	 3.46490	-1.01623	
C	-1.81256	-1.28237	-1.03623	
C	-0.75685	-2.18183	-0.85817	
C	 3.09149	-4.01217	-1.07823	
C	 1.77162	-3.58869	-0.88153	
C	 8.74529	-1.60718	-0.87125	
C	 7.84550	-2.66084	-1.07181	
C	-3.12757	 5.89625	-1.64589	
C	-2.46576	 7.08887	-1.62974	
C	 6.73644	 9.70437	-1.61423	
C	 7.92661	 9.03805	-1.62794	
C	10.57471	-0.18074	-1.68358	
C	 9.90886	-1.37192	-1.69763	
C	 0.66061	-3.99932	-1.71171	
C	-0.53196	-3.33599	-1.70053	
H	 8.71571	 9.35204	-2.31689	
H	 6.57933	10.54728	-2.29298	
H	 4.10557	10.47446	-1.70573	
H	 1.67517	10.01621	-1.51051	
H	-0.63240	 9.12691	-1.71492	
H	-2.77317	 7.88870	-2.30916	
H	-3.96114	 5.74846	-2.33820	
H	-3.89160	 3.26379	-1.78637	
H	-3.43531	 0.82433	-1.60799	
H	-2.55725	-1.49043	-1.80988	
H	-1.32504	-3.63601	-2.39126	
H	 0.81323	-4.82592	-2.41153	
H	 3.29558	-4.75094	-1.85872	
H	 5.73877	-4.28551	-1.67173	
H	 8.06244	-3.39565	-1.85253	
H	10.21575	-2.15508	-2.39672	
H	11.40898	-0.01867	-2.37197	
H	11.32842	 2.45409	-1.78825	
H	10.85652	 4.88479	-1.58677	
H	 9.96073	 7.20088	-1.76602	
H	 1.87399	 3.80096	 3.92168	
H	 4.75854	 4.61362	 3.92044	
111
charge=0, mult=2, Total Energy=-4578.27261 Ha
C	-0.90251	 0.25159	 0.65931	
C	-0.74749	 1.56940	 1.20525	
C	-1.55400	 2.60360	 0.63050	
C	 0.38584	 1.90000	 2.07491	
C	-1.24096	 3.95362	 0.89700	
C	-0.20223	 4.20705	 1.79796	
C	 0.60674	 3.24648	 2.37052	
C	 0.48031	 5.43651	 1.81063	
C	 0.15555	 6.46568	 0.92157	
C	 0.06982	-0.72955	 0.94994	
C	 1.11450	-0.37862	 1.81252	
C	 1.37272	 0.90896	 2.30112	
C	 1.71798	 5.24864	 2.39151	
C	 6.02496	 4.75206	 2.34435	
C	 4.10687	 5.82588	 2.35005	
C	 6.79043	 2.41386	 2.38105	
C	 6.28629	 6.04543	 1.87421	
C	 7.01215	 3.76280	 2.10685	
C	 5.07091	 6.72600	 1.87756	
C	 7.60367	 1.46020	 1.79929	
C	 7.33533	 6.40824	 1.02110	
C	 8.15116	 4.10569	 1.24702	
C	 8.64676	 1.72637	 0.90808	
C	 8.30916	 5.43048	 0.72086	
C	 8.96050	 3.08019	 0.66235	
C	 3.29098	-0.16412	 2.30063	
C	 4.65210	-0.48357	 2.07139	
C	 2.33028	-1.05847	 1.81249	
C	 4.96558	-1.62077	 1.19937	
C	 5.67866	 0.41177	 2.36510	
C	 2.57927	-2.13142	 0.94824	
C	 6.26755	-1.76061	 0.62189	
C	 6.92151	 0.23184	 1.78950	
C	 7.25096	-0.78359	 0.88738	
C	 2.74764	 6.14978	 2.11770	
C	 1.14011	 7.44680	 0.67696	
C	 2.43934	 7.29822	 1.26048	
C	 4.82671	 7.81108	 1.02777	
C	 3.48324	 8.12872	 0.73273	
C	 3.92513	-2.44356	 0.65460	
N	 2.71147	 1.05031	 2.61846	
N	 5.57642	 1.77377	 2.85689	
N	 4.68493	 4.60729	 2.65563	
N	 1.81737	 3.87978	 2.86300	
C	-1.68726	 5.03505	 0.08690	
C	-0.99147	 6.28595	 0.09882	
C	 0.86987	 8.42612	-0.34632	
C	 3.22621	 9.11671	-0.28024	
C	 5.92146	 8.29060	 0.25211	
C	 7.16793	 7.59255	 0.24872	
C	 9.28138	 5.73173	-0.29460	
C	 9.93331	 3.36665	-0.36291	
C	 9.09615	 0.65645	 0.08350	
C	 8.40230	-0.59065	 0.07293	
C	 6.54287	-2.72418	-0.41496	
C	 4.18760	-3.41494	-0.37222	
C	 1.48988	-2.59976	 0.16033	
C	 0.24194	-1.90413	 0.16191	
C	-1.87098	-0.03599	-0.36427	
C	-2.52203	 2.33204	-0.40316	
C	 1.90908	 9.29464	-0.74584	
C	10.12263	 4.70309	-0.76452	
C	 5.50844	-3.58284	-0.83509	
C	-2.71139	 0.99707	-0.82223	
C	 8.18364	 7.91451	-0.71047	
C	 9.23399	 7.01996	-0.91479	
C	10.53518	 2.26530	-1.04741	
C	10.10127	 0.94514	-0.89205	
C	 4.34728	 9.75391	-0.90128	
C	 5.66047	 9.32634	-0.70313	
C	-0.37998	 8.35821	-1.02941	
C	-1.27578	 7.28989	-0.87464	
C	-2.68289	 4.76158	-0.89817	
C	-3.11794	 3.43970	-1.07478	
C	-1.82002	-1.31693	-1.00092	
C	-0.76893	-2.21331	-0.80533	
C	 3.07125	-4.04316	-1.00913	
C	 1.75678	-3.62114	-0.80982	
C	 8.69324	-1.58410	-0.91385	
C	 7.80070	-2.64597	-1.09015	
C	-3.07877	 5.86370	-1.74409	
C	-2.41425	 7.05758	-1.73306	
C	 6.78038	 9.76697	-1.50781	
C	 7.97002	 9.10133	-1.51128	
C	10.50604	-0.14833	-1.74804	
C	 9.84204	-1.34098	-1.75838	
C	 0.64053	-4.05170	-1.62490	
C	-0.55029	-3.38809	-1.62256	
H	 8.77052	 9.42429	-2.18286	
H	 6.63414	10.61963	-2.17696	
H	 4.14971	10.51622	-1.66046	
H	 1.71744	10.02405	-1.53767	
H	-0.58375	 9.10491	-1.80231	
H	-2.70517	 7.84478	-2.43423	
H	-3.89540	 5.70620	-2.45426	
H	-3.85476	 3.23060	-1.85570	
H	-3.42730	 0.78736	-1.62175	
H	-2.56663	-1.53914	-1.76880	
H	-1.34789	-3.70279	-2.30147	
H	 0.79057	-4.89414	-2.30601	
H	 3.27355	-4.79315	-1.77923	
H	 5.70404	-4.29917	-1.63787	
H	 8.00908	-3.38301	-1.87108	
H	10.14039	-2.12044	-2.46504	
H	11.33067	 0.01786	-2.44688	
H	11.27789	 2.48672	-1.81933	
H	10.84106	 4.92381	-1.55885	
H	 9.98374	 7.25174	-1.67674	
H	 1.86082	 3.84410	 3.89304	
H	 5.52918	 1.79167	 3.88727	
Mn	 3.69758	 2.82642	 2.69998	
109
charge=0, mult=2, Total Energy=-4577.09338 Ha
C	-0.89211	 0.26283	 0.66597	
C	-0.73532	 1.56772	 1.22897	
C	-1.55768	 2.60537	 0.68896	
C	 0.42623	 1.88921	 2.06933	
C	-1.24623	 3.95736	 0.98316	
C	-0.18454	 4.20573	 1.85329	
C	 0.72421	 3.23564	 2.32339	
C	 0.48958	 5.41519	 1.86397	
C	 0.14924	 6.46070	 1.00527	
C	 0.08532	-0.72840	 0.93733	
C	 1.12313	-0.39792	 1.80930	
C	 1.38820	 0.89589	 2.30301	
C	 1.78900	 5.14580	 2.33993	
C	 6.03826	 4.74574	 2.33117	
C	 4.12809	 5.81058	 2.34324	
C	 6.70376	 2.40633	 2.31070	
C	 6.30251	 6.04916	 1.86309	
C	 7.00035	 3.75727	 2.07906	
C	 5.09308	 6.72340	 1.87087	
C	 7.61103	 1.44559	 1.81901	
C	 7.33853	 6.39668	 0.99590	
C	 8.15992	 4.09523	 1.24245	
C	 8.67015	 1.71085	 0.95048	
C	 8.31522	 5.41068	 0.70367	
C	 8.98113	 3.06818	 0.68124	
C	 3.29864	-0.16895	 2.29106	
C	 4.64727	-0.46361	 2.04331	
C	 2.33269	-1.07205	 1.80156	
C	 4.97591	-1.61575	 1.19255	
C	 5.63883	 0.49595	 2.29429	
C	 2.58852	-2.12376	 0.92134	
C	 6.28541	-1.76641	 0.63826	
C	 6.93677	 0.23612	 1.80844	
C	 7.27451	-0.79217	 0.92814	
C	 2.77924	 6.11035	 2.10528	
C	 1.13742	 7.44062	 0.73170	
C	 2.44840	 7.27924	 1.27915	
C	 4.83524	 7.79239	 1.01244	
C	 3.48017	 8.10639	 0.73544	
C	 3.94290	-2.43215	 0.63503	
N	 2.72115	 1.03739	 2.62573	
N	 5.49466	 1.82546	 2.62927	
N	 4.70568	 4.59748	 2.65107	
N	 1.93468	 3.80987	 2.64740	
C	-1.70356	 5.04279	 0.18879	
C	-1.00844	 6.28980	 0.19987	
C	 0.85524	 8.41001	-0.28679	
C	 3.21330	 9.08015	-0.28297	
C	 5.91198	 8.25633	 0.21022	
C	 7.15890	 7.56100	 0.20197	
C	 9.27326	 5.70136	-0.32315	
C	 9.94355	 3.34364	-0.34569	
C	 9.12523	 0.64108	 0.13395	
C	 8.42991	-0.60571	 0.12280	
C	 6.56487	-2.71554	-0.39994	
C	 4.20723	-3.38575	-0.40302	
C	 1.51003	-2.57216	 0.11251	
C	 0.26308	-1.87705	 0.12053	
C	-1.85258	-0.00806	-0.36403	
C	-2.52266	 2.34969	-0.34064	
C	 1.88980	 9.25611	-0.72872	
C	10.11454	 4.67063	-0.78270	
C	 5.52938	-3.55294	-0.85563	
C	-2.69480	 1.03117	-0.80215	
C	 8.16372	 7.87110	-0.77816	
C	 9.21155	 6.97974	-0.97482	
C	10.56011	 2.23621	-1.02082	
C	10.13788	 0.92375	-0.84661	
C	 4.32650	 9.70400	-0.94193	
C	 5.63755	 9.27982	-0.76131	
C	-0.41781	 8.35549	-0.94945	
C	-1.31048	 7.30536	-0.77174	
C	-2.71865	 4.77892	-0.79439	
C	-3.14095	 3.46989	-0.99292	
C	-1.79244	-1.27362	-1.04022	
C	-0.74395	-2.16825	-0.86325	
C	 3.09276	-3.99670	-1.07159	
C	 1.78221	-3.57631	-0.87965	
C	 8.72925	-1.60204	-0.86932	
C	 7.83589	-2.64823	-1.06511	
C	-3.14129	 5.89833	-1.61331	
C	-2.47857	 7.08753	-1.60255	
C	 6.74805	 9.70922	-1.58883	
C	 7.93710	 9.04614	-1.59672	
C	10.55799	-0.17940	-1.68852	
C	 9.89493	-1.36837	-1.69916	
C	 0.67013	-3.98958	-1.71313	
C	-0.51903	-3.32686	-1.70530	
H	 8.73018	 9.36030	-2.28079	
H	 6.59169	10.55262	-2.26700	
H	 4.11377	10.45683	-1.70623	
H	 1.68658	 9.97619	-1.52626	
H	-0.63057	 9.10796	-1.71408	
H	-2.78719	 7.88797	-2.28054	
H	-3.97883	 5.74929	-2.30032	
H	-3.88702	 3.26543	-1.76607	
H	-3.40794	 0.83653	-1.60804	
H	-2.53809	-1.47768	-1.81385	
H	-1.31353	-3.62751	-2.39379	
H	 0.82529	-4.81925	-2.40830	
H	 3.30389	-4.73401	-1.85132	
H	 5.73057	-4.25723	-1.66767	
H	 8.04620	-3.38542	-1.84515	
H	10.20119	-2.15550	-2.39360	
H	11.39357	-0.01693	-2.37490	
H	11.30418	 2.45551	-1.79181	
H	10.82576	 4.88033	-1.58650	
H	 9.95550	 7.19868	-1.74601	
Mn	 3.71431	 2.81715	 2.79017	
111
charge=0, mult=4, Total Energy=-4578.30258 Ha
C	-4.42322	-2.76654	-0.09183	
C	-4.27034	-1.47720	 0.50728	
C	-5.15283	-0.44370	 0.06196	
C	-3.06798	-1.15068	 1.27855	
C	-4.85658	 0.90066	 0.38405	
C	-3.73876	 1.14745	 1.19021	
C	-2.79142	 0.18995	 1.56727	
C	-3.09398	 2.37831	 1.19590	
C	-3.51716	 3.44577	 0.40111	
C	-3.40212	-3.72946	 0.07734	
C	-2.31238	-3.38942	 0.88777	
C	-2.06481	-2.11672	 1.41203	
C	-1.76414	 2.13511	 1.57117	
C	 2.49470	 1.85473	 1.31098	
C	 0.54201	 2.85929	 1.45482	
C	 3.22488	-0.45227	 1.17282	
C	 2.68565	 3.17260	 0.88356	
C	 3.47003	 0.91061	 0.97292	
C	 1.45522	 3.81096	 0.97720	
C	 4.11454	-1.36569	 0.59765	
C	 3.67162	 3.59206	-0.01717	
C	 4.57235	 1.31387	 0.09595	
C	 5.12720	-1.03938	-0.31263	
C	 4.65870	 2.65379	-0.39652	
C	 5.38915	 0.33055	-0.54479	
C	-0.11361	-3.11816	 1.22563	
C	 1.22296	-3.37766	 0.89348	
C	-1.08277	-4.02584	 0.77230	
C	 1.52915	-4.47943	-0.01080	
C	 2.19537	-2.39551	 1.12517	
C	-0.85415	-5.04283	-0.15685	
C	 2.81192	-4.57116	-0.64189	
C	 3.46846	-2.59570	 0.56960	
C	 3.78588	-3.58288	-0.36563	
C	-0.82304	 3.14071	 1.31420	
C	-2.57915	 4.46144	 0.10090	
C	-1.23010	 4.31984	 0.56067	
C	 1.12165	 4.90842	 0.18113	
C	-0.25038	 5.19538	-0.00952	
C	 0.48296	-5.30375	-0.53747	
Mn	 0.24242	-0.15103	 1.82608	
N	-0.70484	-1.94382	 1.65328	
N	 2.04015	-1.08597	 1.53424	
N	 1.17176	 1.65276	 1.69218	
N	-1.56702	 0.79377	 1.83592	
C	-5.38901	 2.00207	-0.34025	
C	-4.72823	 3.27041	-0.32867	
C	-2.94809	 5.46130	-0.86113	
C	-0.60428	 6.20082	-0.97144	
C	 2.14773	 5.43983	-0.65252	
C	 3.41257	 4.78029	-0.75365	
C	 5.55637	 3.01215	-1.46031	
C	 6.29045	 0.67459	-1.61026	
C	 5.56196	-2.06675	-1.19377	
C	 4.90034	-3.33440	-1.21803	
C	 3.05600	-5.47609	-1.72951	
C	 0.71213	-6.21415	-1.62399	
C	-1.97633	-5.50117	-0.90593	
C	-3.24052	-4.84293	-0.79174	
C	-5.44554	-3.03093	-1.06706	
C	-6.17909	-0.69362	-0.91285	
C	-1.96179	 6.35868	-1.32568	
C	 6.40109	 2.02341	-2.00144	
C	 2.01575	-6.33196	-2.15251	
C	-6.34447	-2.00182	-1.40880	
C	 4.35356	 5.15820	-1.77060	
C	 5.42016	 4.30627	-2.05654	
C	 6.89286	-0.38595	-2.35875	
C	 6.51122	-1.71956	-2.21402	
C	 0.45394	 6.87953	-1.65798	
C	 1.79099	 6.48466	-1.56445	
C	-4.25743	 5.39213	-1.43736	
C	-5.11323	 4.30538	-1.24025	
C	-6.45760	 1.74471	-1.26437	
C	-6.86170	 0.42780	-1.48269	
C	-5.38940	-4.26385	-1.79185	
C	-4.29985	-5.13121	-1.71768	
C	-0.42494	-6.83178	-2.23813	
C	-1.73843	-6.45489	-1.94733	
C	 5.16584	-4.27893	-2.26095	
C	 4.28628	-5.34753	-2.45133	
C	-6.95507	 2.87530	-2.01785	
C	-6.32088	 4.08265	-2.00627	
C	 2.83829	 6.97415	-2.43547	
C	 4.04656	 6.34905	-2.53298	
C	 6.90669	-2.77323	-3.12330	
C	 6.27199	-3.98010	-3.14523	
C	-2.88565	-6.86760	-2.72738	
C	-4.09359	-6.24390	-2.61910	
H	 4.78831	 6.71061	-3.25042	
H	 2.61971	 7.83314	-3.07598	
H	 0.18342	 7.65311	-2.38223	
H	-2.23203	 7.10330	-2.07932	
H	-4.54127	 6.16057	-2.16197	
H	-6.68908	 4.89406	-2.64027	
H	-7.82709	 2.72614	-2.66053	
H	-7.65052	 0.23220	-2.21473	
H	-7.10496	-2.18990	-2.17198	
H	-6.17620	-4.46611	-2.52423	
H	-4.91862	-6.54111	-3.27234	
H	-2.75050	-7.66144	-3.46731	
H	-0.24833	-7.53276	-3.05893	
H	 2.18893	-7.00244	-2.99868	
H	 4.47519	-6.04428	-3.27297	
H	 6.55544	-4.72774	-3.89124	
H	 7.69451	-2.56067	-3.85119	
H	 7.58715	-0.11970	-3.16079	
H	 7.06393	 2.28469	-2.83115	
H	 6.11322	 4.57890	-2.85752	
H	 0.47361	-0.61877	 4.39540	
H	 0.46970	 0.14569	 4.40146	
111
charge=0, mult=4, Total Energy=-4578.24198 Ha
C	-0.90142	 0.26432	 0.66914	
C	-0.74905	 1.57275	 1.22903	
C	-1.56184	 2.60716	 0.67158	
C	 0.39626	 1.90129	 2.09444	
C	-1.24918	 3.95570	 0.94361	
C	-0.20110	 4.20501	 1.83336	
C	 0.61510	 3.24157	 2.40025	
C	 0.47720	 5.43056	 1.84232	
C	 0.14759	 6.46030	 0.96252	
C	 0.07932	-0.71575	 0.94061	
C	 1.12979	-0.36618	 1.79985	
C	 1.38571	 0.91473	 2.30365	
C	 1.72869	 5.23282	 2.40725	
C	 6.03499	 4.72898	 2.30858	
C	 4.11257	 5.79530	 2.33766	
C	 6.73069	 2.39685	 2.29860	
C	 6.28969	 6.02362	 1.85039	
C	 7.00866	 3.74349	 2.05837	
C	 5.07398	 6.69827	 1.86095	
C	 7.63756	 1.43641	 1.81933	
C	 7.33699	 6.38324	 0.99211	
C	 8.16910	 4.08711	 1.23247	
C	 8.69431	 1.70725	 0.94569	
C	 8.31818	 5.40582	 0.69923	
C	 8.99648	 3.06187	 0.67547	
C	 3.31138	-0.15168	 2.26325	
C	 4.66082	-0.46630	 2.01737	
C	 2.34245	-1.04521	 1.78103	
C	 4.98291	-1.60880	 1.17371	
C	 5.65665	 0.48867	 2.27047	
C	 2.59380	-2.10626	 0.90924	
C	 6.29699	-1.76357	 0.61883	
C	 6.96036	 0.22531	 1.80192	
C	 7.28951	-0.79796	 0.91464	
C	 2.74918	 6.12917	 2.12460	
C	 1.13278	 7.43739	 0.70649	
C	 2.43629	 7.28255	 1.27223	
C	 4.82580	 7.78200	 1.01149	
C	 3.47693	 8.10583	 0.73031	
C	 3.94277	-2.42261	 0.61852	
N	 2.73736	 1.05217	 2.61073	
N	 5.51129	 1.81160	 2.59656	
N	 4.69449	 4.57970	 2.62958	
N	 1.83080	 3.86919	 2.87262	
C	-1.69842	 5.03978	 0.13829	
C	-1.01016	 6.28339	 0.14859	
C	 0.85500	 8.41685	-0.31487	
C	 3.21624	 9.08704	-0.28171	
C	 5.91002	 8.25587	 0.22380	
C	 7.16342	 7.55362	 0.21180	
C	 9.28272	 5.70440	-0.32165	
C	 9.96027	 3.34498	-0.35326	
C	 9.14285	 0.63778	 0.12001	
C	 8.44960	-0.60728	 0.10651	
C	 6.56946	-2.71207	-0.42206	
C	 4.20379	-3.38283	-0.41476	
C	 1.50459	-2.56901	 0.11809	
C	 0.25349	-1.87205	 0.13334	
C	-1.87070	-0.01679	-0.35367	
C	-2.53527	 2.34195	-0.35763	
C	 1.88563	 9.27095	-0.73265	
C	10.12883	 4.67020	-0.78321	
C	 5.53167	-3.55439	-0.86892	
C	-2.71725	 1.02210	-0.79745	
C	 8.16732	 7.87136	-0.76024	
C	 9.22171	 6.97794	-0.96358	
C	10.57499	 2.23956	-1.03375	
C	10.15221	 0.92558	-0.86431	
C	 4.32655	 9.71226	-0.92305	
C	 5.64382	 9.28076	-0.73679	
C	-0.41543	 8.35732	-0.98162	
C	-1.30675	 7.29712	-0.81898	
C	-2.71421	 4.77104	-0.84014	
C	-3.14367	 3.45849	-1.02044	
C	-1.81520	-1.28058	-1.01500	
C	-0.75791	-2.17462	-0.83712	
C	 3.08809	-3.99689	-1.06574	
C	 1.77014	-3.57436	-0.86420	
C	 8.73881	-1.59747	-0.89117	
C	 7.84064	-2.64404	-1.08695	
C	-3.12812	 5.88221	-1.66940	
C	-2.46445	 7.07382	-1.65893	
C	 6.75236	 9.71175	-1.56090	
C	 7.94272	 9.04702	-1.57248	
C	10.56492	-0.17239	-1.71415	
C	 9.89870	-1.36104	-1.72658	
C	 0.65722	-3.99243	-1.68811	
C	-0.53633	-3.33238	-1.67481	
H	 8.73470	 9.36285	-2.25708	
H	 6.59673	10.55675	-2.23733	
H	 4.12283	10.46861	-1.68623	
H	 1.68957	 9.99941	-1.52406	
H	-0.62659	 9.11103	-1.74541	
H	-2.76793	 7.86936	-2.34493	
H	-3.95889	 5.72966	-2.36371	
H	-3.89142	 3.24935	-1.79084	
H	-3.43644	 0.81876	-1.59568	
H	-2.56374	-1.49366	-1.78332	
H	-1.33291	-3.63641	-2.35939	
H	 0.80981	-4.82222	-2.38386	
H	 3.28982	-4.73708	-1.84527	
H	 5.72978	-4.26186	-1.67873	
H	 8.04812	-3.37712	-1.87167	
H	10.19902	-2.14387	-2.42855	
H	11.39547	-0.00766	-2.40604	
H	11.31763	 2.46161	-1.80542	
H	10.84229	 4.88546	-1.58369	
H	 9.96451	 7.20449	-1.73361	
H	 1.93167	 3.81085	 3.89677	
H	 3.77274	 2.78007	 4.28910	
Mn	 3.76507	 2.78501	 2.77289	
111
charge=0, mult=4, Total Energy=-4578.32032 Ha
C	-0.90351	 0.25156	 0.66151	
C	-0.74609	 1.56246	 1.23168	
C	-1.54738	 2.60401	 0.65944	
C	 0.37868	 1.87731	 2.12485	
C	-1.22771	 3.95072	 0.92702	
C	-0.18595	 4.20035	 1.82348	
C	 0.60903	 3.23511	 2.41724	
C	 0.49465	 5.42992	 1.84769	
C	 0.15968	 6.46209	 0.96556	
C	 0.06505	-0.74173	 0.93308	
C	 1.09685	-0.41823	 1.81936	
C	 1.34147	 0.85379	 2.35732	
C	 1.71940	 5.25736	 2.47107	
C	 6.13516	 4.80422	 2.42426	
C	 4.12710	 5.94008	 2.47307	
C	 6.76732	 2.39562	 2.36473	
C	 6.30560	 6.04368	 1.83212	
C	 7.04725	 3.77211	 2.13357	
C	 5.08012	 6.73155	 1.85358	
C	 7.64568	 1.44193	 1.82982	
C	 7.32601	 6.38038	 0.93934	
C	 8.17243	 4.09636	 1.24467	
C	 8.69581	 1.70992	 0.94670	
C	 8.30749	 5.40384	 0.67369	
C	 8.99764	 3.06440	 0.67670	
C	 3.27882	-0.20463	 2.31630	
C	 4.64964	-0.47022	 2.05234	
C	 2.32024	-1.08954	 1.79926	
C	 4.97180	-1.59982	 1.18129	
C	 5.67427	 0.47820	 2.31825	
C	 2.58353	-2.12878	 0.90427	
C	 6.28768	-1.75466	 0.62011	
C	 6.95683	 0.22841	 1.80618	
C	 7.28190	-0.79356	 0.91138	
C	 2.75881	 6.17970	 2.20683	
C	 1.13679	 7.44859	 0.72319	
C	 2.44102	 7.30376	 1.30246	
C	 4.82522	 7.78694	 0.97224	
C	 3.47614	 8.11285	 0.72662	
C	 3.93542	-2.42318	 0.61682	
Mn	 3.73067	 2.75491	 2.26072	
N	 2.67087	 0.97382	 2.70526	
N	 5.57140	 1.80097	 2.70641	
N	 4.78005	 4.73334	 2.90708	
N	 1.79593	 3.88734	 2.90515	
C	-1.68456	 5.03991	 0.13185	
C	-0.99466	 6.28570	 0.15145	
C	 0.85211	 8.43052	-0.29417	
C	 3.20509	 9.09881	-0.29050	
C	 5.90224	 8.24477	 0.16172	
C	 7.14414	 7.54782	 0.14492	
C	 9.27775	 5.69666	-0.35363	
C	 9.96103	 3.34118	-0.35372	
C	 9.14729	 0.63785	 0.12589	
C	 8.44565	-0.61075	 0.11009	
C	 6.56778	-2.71235	-0.41555	
C	 4.20348	-3.38430	-0.41884	
C	 1.49982	-2.58416	 0.09928	
C	 0.24670	-1.89059	 0.11216	
C	-1.86583	-0.01881	-0.37168	
C	-2.52374	 2.34371	-0.37087	
C	 1.87965	 9.29159	-0.71831	
C	10.13456	 4.67354	-0.79105	
C	 5.53190	-3.56096	-0.86198	
C	-2.71320	 1.02347	-0.81011	
C	 8.15005	 7.85965	-0.82328	
C	 9.20954	 6.96937	-1.00638	
C	10.57791	 2.24200	-1.02286	
C	10.15261	 0.92095	-0.85213	
C	 4.31378	 9.71530	-0.95046	
C	 5.62804	 9.27555	-0.79286	
C	-0.41308	 8.37219	-0.95808	
C	-1.30030	 7.30716	-0.80358	
C	-2.70117	 4.77677	-0.83965	
C	-3.13369	 3.46239	-1.02440	
C	-1.81042	-1.27745	-1.04190	
C	-0.75467	-2.17766	-0.86870	
C	 3.09551	-3.99865	-1.07998	
C	 1.77430	-3.57879	-0.89005	
C	 8.73779	-1.60030	-0.87927	
C	 7.83502	-2.65157	-1.07321	
C	-3.11950	 5.89361	-1.65910	
C	-2.45905	 7.08717	-1.64180	
C	 6.73188	 9.69849	-1.62750	
C	 7.92129	 9.03049	-1.64203	
C	10.56336	-0.17542	-1.70095	
C	 9.89562	-1.36566	-1.71325	
C	 0.66820	-3.98703	-1.72745	
C	-0.52557	-3.32558	-1.71769	
H	 8.71033	 9.34345	-2.33156	
H	 6.57549	10.54166	-2.30613	
H	 4.09922	10.47410	-1.70847	
H	 1.67387	10.02117	-1.50625	
H	-0.62697	 9.13065	-1.71660	
H	-2.76731	 7.88730	-2.32053	
H	-3.95275	 5.74564	-2.35179	
H	-3.88354	 3.25800	-1.79411	
H	-3.43170	 0.82449	-1.61009	
H	-2.55376	-1.47964	-1.81842	
H	-1.31556	-3.62255	-2.41329	
H	 0.82546	-4.80954	-2.43105	
H	 3.30697	-4.73479	-1.86097	
H	 5.73529	-4.27313	-1.66653	
H	 8.04423	-3.38796	-1.85453	
H	10.19600	-2.14786	-2.41624	
H	11.39303	-0.01241	-2.39467	
H	11.31883	 2.46149	-1.79701	
H	10.85250	 4.88242	-1.58900	
H	 9.95664	 7.19054	-1.77409	
H	 2.00053	 3.73880	 3.89972	
H	 4.68200	 4.49838	 3.90127	
111
charge=0, mult=4, Total Energy=-4578.32345 Ha
C	-0.90546	 0.24870	 0.67240	
C	-0.75175	 1.56719	 1.22421	
C	-1.55190	 2.60044	 0.63065	
C	 0.36679	 1.89547	 2.11871	
C	-1.23975	 3.95225	 0.88518	
C	-0.21976	 4.21463	 1.80321	
C	 0.56990	 3.25731	 2.41627	
C	 0.46528	 5.44348	 1.81398	
C	 0.15914	 6.46129	 0.90702	
C	 0.06438	-0.73555	 0.95984	
C	 1.10355	-0.39175	 1.83009	
C	 1.34867	 0.88750	 2.35114	
C	 1.68997	 5.26685	 2.43425	
C	 6.04736	 4.77219	 2.38772	
C	 4.11555	 5.85038	 2.39101	
C	 6.82621	 2.40299	 2.42662	
C	 6.29711	 6.05907	 1.89006	
C	 7.03009	 3.76635	 2.14785	
C	 5.07914	 6.73898	 1.89170	
C	 7.62039	 1.45324	 1.80391	
C	 7.34155	 6.41555	 1.03061	
C	 8.15508	 4.10803	 1.26426	
C	 8.64469	 1.72865	 0.89557	
C	 8.31217	 5.43389	 0.73296	
C	 8.95805	 3.08389	 0.66146	
C	 3.28116	-0.19024	 2.34951	
C	 4.65528	-0.49266	 2.11280	
C	 2.32194	-1.07090	 1.82912	
C	 4.96289	-1.61689	 1.21520	
C	 5.70643	 0.39293	 2.41088	
C	 2.57446	-2.13450	 0.95635	
C	 6.26055	-1.75341	 0.61936	
C	 6.93606	 0.22549	 1.79370	
C	 7.24714	-0.77799	 0.87377	
C	 2.74382	 6.15846	 2.15393	
C	 1.14662	 7.44093	 0.67271	
C	 2.44177	 7.29524	 1.27362	
C	 4.83177	 7.81595	 1.03497	
C	 3.48670	 8.12694	 0.74149	
C	 3.92192	-2.44026	 0.66487	
N	 2.68156	 1.00571	 2.70581	
N	 5.64471	 1.74063	 2.89666	
N	 4.71190	 4.64823	 2.72872	
N	 1.74948	 3.91210	 2.90032	
C	-1.67563	 5.02787	 0.06156	
C	-0.97886	 6.27764	 0.07249	
C	 0.88108	 8.41779	-0.35474	
C	 3.23215	 9.11435	-0.27381	
C	 5.92629	 8.29522	 0.25807	
C	 7.17301	 7.59812	 0.25546	
C	 9.28164	 5.73634	-0.28584	
C	 9.92534	 3.37276	-0.36889	
C	 9.08366	 0.66456	 0.05779	
C	 8.38921	-0.58059	 0.04688	
C	 6.53119	-2.71396	-0.42223	
C	 4.18211	-3.41013	-0.36523	
C	 1.48619	-2.60194	 0.16574	
C	 0.23806	-1.90783	 0.16803	
C	-1.87108	-0.03990	-0.35481	
C	-2.51434	 2.32675	-0.40818	
C	 1.91799	 9.29163	-0.74619	
C	10.12015	 4.70920	-0.76296	
C	 5.49978	-3.57705	-0.83525	
C	-2.70933	 0.99092	-0.81953	
C	 8.18810	 7.92069	-0.70298	
C	 9.23730	 7.02426	-0.90553	
C	10.52048	 2.27561	-1.06719	
C	10.08401	 0.95629	-0.92187	
C	 4.35153	 9.75513	-0.89325	
C	 5.66598	 9.33039	-0.69650	
C	-0.36150	 8.34803	-1.05044	
C	-1.25707	 7.27857	-0.90501	
C	-2.66591	 4.75145	-0.92728	
C	-3.10343	 3.42939	-1.09360	
C	-1.82235	-1.32010	-0.99198	
C	-0.77175	-2.21746	-0.79900	
C	 3.06827	-4.04111	-1.00226	
C	 1.75281	-3.62201	-0.80475	
C	 8.67420	-1.57143	-0.94425	
C	 7.78225	-2.63380	-1.11079	
C	-3.05426	 5.84952	-1.78172	
C	-2.38887	 7.04319	-1.77113	
C	 6.78524	 9.77248	-1.50063	
C	 7.97534	 9.10718	-1.50381	
C	10.48163	-0.13344	-1.78617	
C	 9.81671	-1.32554	-1.79673	
C	 0.63816	-4.05325	-1.62088	
C	-0.55328	-3.39054	-1.61797	
H	 8.77634	 9.43065	-2.17455	
H	 6.63885	10.62560	-2.16914	
H	 4.15133	10.51753	-1.65164	
H	 1.72915	10.02176	-1.53798	
H	-0.55829	 9.09567	-1.82425	
H	-2.67502	 7.82802	-2.47695	
H	-3.86670	 5.68995	-2.49625	
H	-3.83699	 3.21392	-1.87588	
H	-3.42336	 0.77873	-1.62004	
H	-2.56965	-1.53974	-1.75993	
H	-1.35084	-3.70468	-2.29721	
H	 0.78948	-4.89482	-2.30280	
H	 3.27391	-4.79005	-1.77249	
H	 5.69240	-4.29337	-1.63871	
H	 7.98307	-3.37194	-1.89266	
H	10.11021	-2.10287	-2.50779	
H	11.30232	 0.03477	-2.48918	
H	11.26027	 2.50301	-1.84017	
H	10.83688	 4.93223	-1.55814	
H	 9.98812	 7.25373	-1.66712	
H	 1.97493	 3.77767	 3.89180	
H	 5.41611	 1.86004	 3.88925	
Mn	 3.69777	 2.83102	 2.27661	
109
charge=0, mult=4, Total Energy=-4577.13601 Ha
C	-0.88850	 0.25939	 0.65095	
C	-0.73376	 1.56825	 1.21143	
C	-1.55654	 2.61032	 0.67406	
C	 0.41966	 1.88741	 2.04303	
C	-1.24241	 3.95665	 0.97355	
C	-0.17423	 4.20174	 1.83894	
C	 0.72976	 3.23000	 2.29350	
C	 0.50055	 5.41594	 1.85899	
C	 0.15002	 6.47354	 1.01110	
C	 0.08838	-0.72565	 0.92771	
C	 1.12961	-0.38927	 1.79569	
C	 1.38953	 0.90353	 2.27466	
C	 1.79171	 5.15573	 2.32881	
C	 6.03658	 4.73792	 2.30080	
C	 4.12056	 5.81740	 2.33161	
C	 6.69856	 2.41203	 2.28217	
C	 6.29584	 6.04024	 1.84829	
C	 7.00691	 3.75907	 2.05251	
C	 5.08330	 6.71810	 1.86540	
C	 7.60098	 1.44946	 1.80549	
C	 7.33560	 6.39397	 0.98587	
C	 8.15835	 4.09475	 1.22473	
C	 8.66624	 1.71149	 0.94109	
C	 8.31163	 5.41417	 0.68851	
C	 8.97998	 3.06324	 0.66624	
C	 3.30592	-0.17632	 2.28179	
C	 4.65043	-0.47487	 2.03623	
C	 2.34238	-1.06715	 1.79745	
C	 4.98018	-1.63069	 1.19784	
C	 5.63652	 0.48568	 2.28507	
C	 2.59611	-2.13423	 0.92716	
C	 6.29191	-1.78138	 0.64866	
C	 6.92602	 0.23505	 1.80452	
C	 7.27375	-0.80525	 0.93431	
C	 2.77606	 6.12147	 2.09656	
C	 1.13081	 7.45543	 0.74175	
C	 2.44410	 7.29409	 1.28369	
C	 4.82769	 7.80272	 1.01782	
C	 3.47782	 8.12231	 0.74524	
C	 3.94530	-2.44815	 0.64520	
N	 2.72291	 1.04444	 2.60996	
N	 5.48934	 1.83033	 2.61322	
N	 4.70315	 4.58967	 2.63119	
N	 1.94093	 3.80475	 2.62815	
C	-1.70748	 5.05312	 0.19134	
C	-1.01005	 6.30168	 0.20760	
C	 0.84612	 8.43468	-0.27123	
C	 3.20781	 9.10572	-0.26769	
C	 5.90690	 8.26703	 0.21738	
C	 7.15664	 7.57164	 0.20396	
C	 9.27340	 5.70599	-0.33690	
C	 9.94607	 3.33968	-0.35940	
C	 9.12899	 0.63058	 0.13632	
C	 8.43132	-0.61782	 0.13048	
C	 6.57381	-2.74026	-0.38449	
C	 4.21277	-3.41127	-0.38784	
C	 1.51537	-2.58281	 0.11962	
C	 0.26559	-1.88760	 0.12235	
C	-1.85255	-0.01250	-0.37784	
C	-2.52532	 2.35371	-0.35416	
C	 1.88162	 9.28420	-0.70806	
C	10.12163	 4.67255	-0.79077	
C	 5.53749	-3.58110	-0.83526	
C	-2.70185	 1.02927	-0.81021	
C	 8.15645	 7.88109	-0.77318	
C	 9.21001	 6.98606	-0.97633	
C	10.56210	 2.22970	-1.02226	
C	10.13691	 0.91105	-0.84145	
C	 4.31831	 9.72594	-0.92383	
C	 5.63319	 9.29533	-0.74706	
C	-0.42284	 8.37856	-0.93085	
C	-1.31534	 7.32096	-0.75689	
C	-2.71807	 4.79143	-0.78875	
C	-3.14326	 3.47629	-0.99394	
C	-1.79048	-1.27974	-1.04213	
C	-0.73620	-2.17804	-0.85875	
C	 3.10124	-4.01851	-1.05392	
C	 1.78691	-3.59161	-0.86584	
C	 8.73372	-1.61781	-0.85485	
C	 7.84052	-2.67145	-1.04693	
C	-3.13894	 5.91025	-1.60496	
C	-2.47788	 7.10307	-1.59014	
C	 6.73893	 9.72160	-1.57722	
C	 7.92849	 9.05456	-1.58921	
C	10.55498	-0.19140	-1.68094	
C	 9.89354	-1.38402	-1.68753	
C	 0.67989	-4.00144	-1.70243	
C	-0.50978	-3.33473	-1.69869	
H	 8.71795	 9.36757	-2.27815	
H	 6.58219	10.56410	-2.25643	
H	 4.10890	10.48245	-1.68555	
H	 1.67660	10.01037	-1.49978	
H	-0.64043	 9.13240	-1.69288	
H	-2.78579	 7.90299	-2.26908	
H	-3.97290	 5.76218	-2.29668	
H	-3.88849	 3.27975	-1.77001	
H	-3.41712	 0.83395	-1.61383	
H	-2.53106	-1.48970	-1.81911	
H	-1.30048	-3.63375	-2.39241	
H	 0.83576	-4.82985	-2.39895	
H	 3.30927	-4.75924	-1.83137	
H	 5.74040	-4.29134	-1.64184	
H	 8.05531	-3.40992	-1.82465	
H	10.19872	-2.17052	-2.38317	
H	11.38671	-0.02970	-2.37233	
H	11.30513	 2.44113	-1.79651	
H	10.83506	 4.88282	-1.59224	
H	 9.94910	 7.21108	-1.75049	
Mn	 3.71421	 2.81741	 2.77596	
111
charge=0, mult=6, Total Energy=-4578.32999 Ha
C	-4.40148	-2.75066	-0.11386	
C	-4.24432	-1.46610	 0.50132	
C	-5.12296	-0.43654	 0.03022	
C	-3.06140	-1.14918	 1.32737	
C	-4.83560	 0.91487	 0.34230	
C	-3.74865	 1.16808	 1.17541	
C	-2.80831	 0.21337	 1.62156	
C	-3.10804	 2.39828	 1.19238	
C	-3.51316	 3.45201	 0.37655	
C	-3.38757	-3.72588	 0.05241	
C	-2.32064	-3.41274	 0.89134	
C	-2.07275	-2.15269	 1.48046	
C	-1.79204	 2.16485	 1.64825	
C	 2.51217	 1.90050	 1.38013	
C	 0.56880	 2.91555	 1.54641	
C	 3.24464	-0.46353	 1.21819	
C	 2.69451	 3.21027	 0.88296	
C	 3.46914	 0.92066	 1.01919	
C	 1.46838	 3.85057	 0.98762	
C	 4.12134	-1.37000	 0.58200	
C	 3.65396	 3.60301	-0.04732	
C	 4.54609	 1.31650	 0.08955	
C	 5.10181	-1.03776	-0.34960	
C	 4.63469	 2.65190	-0.42225	
C	 5.35611	 0.33774	-0.57339	
C	-0.12884	-3.16771	 1.31700	
C	 1.22561	-3.38646	 0.96575	
C	-1.09434	-4.05298	 0.78823	
C	 1.52666	-4.47597	 0.01557	
C	 2.22944	-2.41423	 1.19442	
C	-0.85805	-5.04496	-0.16085	
C	 2.79987	-4.56649	-0.63603	
C	 3.48094	-2.60025	 0.56681	
C	 3.77975	-3.57541	-0.38163	
C	-0.81730	 3.15801	 1.38504	
C	-2.56617	 4.46748	 0.09570	
C	-1.22446	 4.32637	 0.57892	
C	 1.12473	 4.92274	 0.16750	
C	-0.25323	 5.20133	-0.00799	
C	 0.48696	-5.29969	-0.52599	
Mn	 0.26324	-0.16124	 2.29393	
N	-0.74107	-2.03680	 1.80195	
N	 2.11620	-1.12135	 1.64431	
N	 1.22851	 1.74815	 1.84700	
N	-1.63418	 0.83790	 1.96932	
C	-5.36297	 2.00888	-0.39432	
C	-4.70355	 3.27360	-0.37752	
C	-2.93335	 5.46097	-0.87234	
C	-0.60553	 6.19937	-0.97686	
C	 2.13334	 5.43993	-0.68861	
C	 3.39450	 4.78219	-0.79548	
C	 5.51970	 3.00560	-1.49492	
C	 6.24637	 0.67668	-1.64629	
C	 5.53125	-2.05929	-1.23818	
C	 4.87202	-3.32421	-1.25428	
C	 3.04236	-5.46762	-1.72591	
C	 0.71422	-6.20481	-1.61600	
C	-1.96553	-5.48900	-0.93142	
C	-3.22685	-4.83165	-0.82463	
C	-5.41228	-3.01232	-1.09819	
C	-6.13864	-0.68331	-0.95284	
C	-1.95480	 6.35578	-1.33980	
C	 6.36113	 2.02093	-2.04175	
C	 2.00925	-6.32148	-2.15088	
C	-6.30867	-1.98768	-1.44891	
C	 4.32879	 5.15382	-1.82161	
C	 5.38739	 4.29966	-2.10269	
C	 6.84929	-0.38224	-2.40580	
C	 6.47327	-1.71211	-2.26574	
C	 0.44380	 6.87744	-1.68442	
C	 1.77410	 6.48590	-1.60550	
C	-4.23567	 5.39322	-1.47323	
C	-5.08787	 4.31121	-1.29364	
C	-6.42438	 1.74974	-1.32694	
C	-6.82254	 0.43577	-1.53737	
C	-5.36167	-4.24608	-1.83077	
C	-4.28072	-5.11526	-1.75884	
C	-0.41672	-6.82149	-2.25025	
C	-1.72549	-6.44595	-1.97575	
C	 5.13754	-4.27412	-2.29868	
C	 4.26385	-5.34023	-2.47007	
C	-6.92119	 2.88066	-2.08570	
C	-6.29132	 4.08757	-2.07014	
C	 2.81763	 6.97305	-2.48591	
C	 4.02149	 6.34547	-2.58772	
C	 6.86901	-2.76850	-3.17624	
C	 6.23962	-3.97565	-3.19183	
C	-2.87052	-6.85773	-2.76358	
C	-4.07469	-6.23099	-2.66100	
H	 4.76237	 6.70313	-3.30797	
H	 2.59590	 7.83222	-3.12486	
H	 0.15869	 7.64865	-2.40549	
H	-2.22375	 7.09751	-2.09683	
H	-4.50632	 6.16865	-2.19536	
H	-6.65669	 4.90052	-2.70359	
H	-7.79033	 2.72869	-2.73155	
H	-7.60618	 0.22914	-2.27178	
H	-7.06381	-2.17505	-2.21724	
H	-6.14981	-4.43766	-2.56442	
H	-4.89939	-6.52622	-3.31548	
H	-2.73248	-7.65404	-3.50010	
H	-0.22533	-7.52253	-3.06761	
H	 2.18136	-6.99128	-2.99790	
H	 4.44138	-6.04648	-3.28603	
H	 6.52204	-4.72715	-3.93416	
H	 7.65477	-2.55513	-3.90607	
H	 7.53882	-0.10683	-3.20870	
H	 7.01812	 2.28024	-2.87646	
H	 6.08119	 4.56010	-2.90693	
H	 0.82126	-0.67325	 4.74532	
H	 0.14441	-0.35864	 4.90948	
111
charge=0, mult=6, Total Energy=-4578.26200 Ha
C	-0.89398	 0.26055	 0.68466	
C	-0.74596	 1.57353	 1.24206	
C	-1.55167	 2.60139	 0.64595	
C	 0.37340	 1.90702	 2.14013	
C	-1.24302	 3.95557	 0.89462	
C	-0.23283	 4.22307	 1.82235	
C	 0.55668	 3.27374	 2.44576	
C	 0.44926	 5.45201	 1.83503	
C	 0.15203	 6.46467	 0.91892	
C	 0.08949	-0.71151	 0.95413	
C	 1.13750	-0.35773	 1.80592	
C	 1.37593	 0.92034	 2.34873	
C	 1.66652	 5.27383	 2.46674	
C	 6.03540	 4.72037	 2.35050	
C	 4.09755	 5.81240	 2.39383	
C	 6.79386	 2.36078	 2.34699	
C	 6.27557	 6.01074	 1.84879	
C	 7.01929	 3.73480	 2.09477	
C	 5.06423	 6.69188	 1.86879	
C	 7.68005	 1.41155	 1.81246	
C	 7.31959	 6.37357	 0.99521	
C	 8.15406	 4.08189	 1.23054	
C	 8.69558	 1.69884	 0.90085	
C	 8.29940	 5.40316	 0.69890	
C	 8.97916	 3.06318	 0.64241	
C	 3.32073	-0.15765	 2.30946	
C	 4.67789	-0.47330	 2.05981	
C	 2.35241	-1.03251	 1.78831	
C	 4.98585	-1.60869	 1.18222	
C	 5.72454	 0.43902	 2.33116	
C	 2.59931	-2.09972	 0.92218	
C	 6.29038	-1.76571	 0.60088	
C	 7.00194	 0.19295	 1.80237	
C	 7.29897	-0.80964	 0.87942	
C	 2.73383	 6.15252	 2.18108	
C	 1.14249	 7.44372	 0.69188	
C	 2.43583	 7.29155	 1.29609	
C	 4.82108	 7.78202	 1.03084	
C	 3.47952	 8.11365	 0.75707	
C	 3.94222	-2.41950	 0.63198	
N	 2.71291	 1.02972	 2.70434	
N	 5.62114	 1.75174	 2.70871	
N	 4.70182	 4.61015	 2.73594	
N	 1.70960	 3.93744	 2.94348	
C	-1.67387	 5.02313	 0.06605	
C	-0.97489	 6.27955	 0.07789	
C	 0.88094	 8.41542	-0.33816	
C	 3.22668	 9.10872	-0.25255	
C	 5.91507	 8.26160	 0.24885	
C	 7.14969	 7.56337	 0.22987	
C	 9.26557	 5.71351	-0.32080	
C	 9.92339	 3.35460	-0.39825	
C	 9.12687	 0.64416	 0.05170	
C	 8.42858	-0.60957	 0.04081	
C	 6.54680	-2.70745	-0.45115	
C	 4.19400	-3.39019	-0.39934	
C	 1.50414	-2.56903	 0.14091	
C	 0.26179	-1.88448	 0.15850	
C	-1.86574	-0.03379	-0.33636	
C	-2.50847	 2.32691	-0.39465	
C	 1.92324	 9.29248	-0.72683	
C	10.09894	 4.69796	-0.80573	
C	 5.49954	-3.55801	-0.87728	
C	-2.70369	 0.98486	-0.80328	
C	 8.17139	 7.90137	-0.72573	
C	 9.21478	 7.01158	-0.93703	
C	10.51979	 2.26885	-1.10917	
C	10.09961	 0.94502	-0.95370	
C	 4.35249	 9.75330	-0.87223	
C	 5.65811	 9.32000	-0.68932	
C	-0.34947	 8.34343	-1.04684	
C	-1.24698	 7.27234	-0.90668	
C	-2.65353	 4.74553	-0.93005	
C	-3.09028	 3.42062	-1.09208	
C	-1.81821	-1.32213	-0.97280	
C	-0.76592	-2.20866	-0.79272	
C	 3.06792	-4.02100	-1.03293	
C	 1.76095	-3.60315	-0.82668	
C	 8.69222	-1.58139	-0.97588	
C	 7.78883	-2.63294	-1.15267	
C	-3.03335	 5.83792	-1.79466	
C	-2.36865	 7.03193	-1.78368	
C	 6.77914	 9.77408	-1.48815	
C	 7.96424	 9.10470	-1.50606	
C	10.48461	-0.13626	-1.83460	
C	 9.82072	-1.32794	-1.84508	
C	 0.63425	-4.04795	-1.62215	
C	-0.55761	-3.39067	-1.60530	
H	 8.76804	 9.43666	-2.16888	
H	 6.63392	10.64194	-2.13729	
H	 4.15075	10.52930	-1.61613	
H	 1.73683	10.02537	-1.51644	
H	-0.53847	 9.08848	-1.82488	
H	-2.64736	 7.81283	-2.49659	
H	-3.83820	 5.67365	-2.51650	
H	-3.81770	 3.19984	-1.87840	
H	-3.41943	 0.76916	-1.60109	
H	-2.57841	-1.54760	-1.72609	
H	-1.36733	-3.71387	-2.26528	
H	 0.77878	-4.89734	-2.29542	
H	 3.26841	-4.77720	-1.79734	
H	 5.68654	-4.26861	-1.68716	
H	 7.97369	-3.35981	-1.94867	
H	10.09966	-2.09754	-2.57014	
H	11.29107	 0.04113	-2.55155	
H	11.24138	 2.50501	-1.89634	
H	10.80785	 4.92311	-1.60733	
H	 9.96895	 7.24888	-1.69281	
H	 1.93778	 3.80033	 3.93377	
H	 3.65100	 2.83348	 4.47452	
Mn	 3.81766	 2.76466	 2.88989	
111
charge=0, mult=6, Total Energy=-4578.32988 Ha
C	-0.90291	 0.25113	 0.66042	
C	-0.74567	 1.56239	 1.23084	
C	-1.54825	 2.60481	 0.65864	
C	 0.37801	 1.87658	 2.12255	
C	-1.22931	 3.95102	 0.92678	
C	-0.18716	 4.20113	 1.82364	
C	 0.60840	 3.23720	 2.41504	
C	 0.49391	 5.43175	 1.84761	
C	 0.15930	 6.46487	 0.96695	
C	 0.06537	-0.74000	 0.93127	
C	 1.09740	-0.41673	 1.81649	
C	 1.34155	 0.85526	 2.35550	
C	 1.71860	 5.25879	 2.47009	
C	 6.13487	 4.80673	 2.42238	
C	 4.12723	 5.94205	 2.47222	
C	 6.76614	 2.39708	 2.36281	
C	 6.30660	 6.04557	 1.83303	
C	 7.04810	 3.77207	 2.13130	
C	 5.08012	 6.73408	 1.85413	
C	 7.64379	 1.44331	 1.82631	
C	 7.32756	 6.38208	 0.93979	
C	 8.17203	 4.09635	 1.24384	
C	 8.69406	 1.71155	 0.94428	
C	 8.30791	 5.40537	 0.67324	
C	 8.99703	 3.06401	 0.67526	
C	 3.27880	-0.20544	 2.31705	
C	 4.65013	-0.47235	 2.05421	
C	 2.32110	-1.08891	 1.79827	
C	 4.97191	-1.60070	 1.18287	
C	 5.67446	 0.47757	 2.31906	
C	 2.58459	-2.12955	 0.90433	
C	 6.28825	-1.75559	 0.62094	
C	 6.95526	 0.22883	 1.80467	
C	 7.28090	-0.79450	 0.91096	
C	 2.75811	 6.18263	 2.20584	
C	 1.13518	 7.45144	 0.72610	
C	 2.44042	 7.30632	 1.30509	
C	 4.82437	 7.79005	 0.97422	
C	 3.47625	 8.11637	 0.72982	
C	 3.93516	-2.42454	 0.61789	
Mn	 3.73158	 2.75256	 2.26154	
N	 2.67103	 0.97422	 2.70672	
N	 5.57076	 1.80130	 2.70841	
N	 4.77924	 4.73458	 2.90367	
N	 1.79625	 3.88872	 2.90155	
C	-1.68727	 5.04027	 0.13182	
C	-0.99651	 6.28956	 0.15192	
C	 0.84847	 8.43612	-0.28803	
C	 3.20550	 9.10571	-0.28414	
C	 5.90214	 8.24966	 0.16286	
C	 7.14657	 7.55019	 0.14557	
C	 9.27863	 5.69883	-0.35324	
C	 9.96374	 3.34116	-0.35371	
C	 9.14690	 0.63629	 0.12354	
C	 8.44545	-0.61080	 0.10849	
C	 6.56871	-2.71498	-0.41432	
C	 4.20378	-3.38729	-0.41738	
C	 1.49968	-2.58468	 0.09827	
C	 0.24752	-1.89234	 0.11042	
C	-1.86822	-0.02069	-0.37138	
C	-2.52538	 2.34478	-0.37076	
C	 1.87669	 9.30267	-0.70898	
C	10.14029	 4.67234	-0.78917	
C	 5.53285	-3.56502	-0.85990	
C	-2.71738	 1.01900	-0.80821	
C	 8.14759	 7.86091	-0.82336	
C	 9.21175	 6.96641	-1.00603	
C	10.58136	 2.24119	-1.02130	
C	10.15337	 0.91808	-0.85224	
C	 4.31000	 9.72126	-0.94443	
C	 5.63034	 9.27742	-0.78976	
C	-0.41256	 8.37908	-0.95243	
C	-1.30267	 7.30722	-0.80106	
C	-2.69917	 4.77878	-0.84033	
C	-3.13362	 3.45835	-1.02450	
C	-1.81317	-1.28051	-1.03987	
C	-0.75414	-2.18113	-0.86823	
C	 3.09696	-4.00151	-1.07853	
C	 1.77388	-3.58031	-0.89021	
C	 8.73832	-1.60105	-0.88001	
C	 7.83475	-2.65455	-1.07220	
C	-3.11299	 5.88972	-1.66401	
C	-2.45241	 7.08636	-1.64522	
C	 6.72700	 9.69494	-1.63032	
C	 7.91813	 9.02439	-1.64633	
C	10.56251	-0.17563	-1.70217	
C	 9.89339	-1.36695	-1.71486	
C	 0.67038	-3.98765	-1.72839	
C	-0.52511	-3.32600	-1.71826	
H	 8.70351	 9.33212	-2.34229	
H	 6.56816	10.53338	-2.31414	
H	 4.09573	10.48052	-1.70198	
H	 1.66954	10.03703	-1.49201	
H	-0.62698	 9.13779	-1.71045	
H	-2.75610	 7.88382	-2.32905	
H	-3.94037	 5.73925	-2.36309	
H	-3.88167	 3.25453	-1.79603	
H	-3.43838	 0.81979	-1.60582	
H	-2.55765	-1.48450	-1.81485	
H	-1.31406	-3.62189	-2.41549	
H	 0.82850	-4.80832	-2.43394	
H	 3.30827	-4.73834	-1.85895	
H	 5.73662	-4.27856	-1.66318	
H	 8.04447	-3.39148	-1.85293	
H	10.19205	-2.14802	-2.41983	
H	11.39071	-0.01223	-2.39756	
H	11.32418	 2.45973	-1.79392	
H	10.86042	 4.88236	-1.58479	
H	 9.95697	 7.18706	-1.77563	
H	 2.00344	 3.73797	 3.89527	
H	 4.68037	 4.49694	 3.89721	
111
charge=0, mult=6, Total Energy=-4578.33473 Ha
C	-0.92352	 0.26498	 0.67016	
C	-0.76919	 1.58247	 1.22579	
C	-1.57210	 2.61624	 0.63860	
C	 0.35080	 1.90866	 2.12053	
C	-1.26294	 3.96650	 0.89698	
C	-0.24211	 4.22719	 1.81104	
C	 0.55136	 3.26652	 2.42042	
C	 0.44205	 5.45575	 1.82220	
C	 0.13341	 6.47405	 0.92032	
C	 0.04672	-0.72101	 0.95500	
C	 1.08559	-0.38051	 1.82920	
C	 1.33053	 0.89308	 2.35771	
C	 1.67144	 5.27878	 2.43960	
C	 6.02977	 4.78439	 2.39047	
C	 4.09845	 5.86472	 2.40036	
C	 6.80924	 2.41105	 2.42080	
C	 6.27696	 6.06749	 1.88671	
C	 7.01041	 3.77312	 2.14169	
C	 5.05813	 6.74901	 1.89250	
C	 7.60459	 1.46044	 1.79828	
C	 7.31846	 6.42256	 1.02174	
C	 8.13310	 4.11431	 1.25632	
C	 8.62783	 1.73610	 0.89116	
C	 8.28908	 5.44096	 0.72309	
C	 8.93781	 3.09030	 0.65517	
C	 3.26251	-0.18704	 2.35436	
C	 4.63976	-0.48612	 2.10981	
C	 2.30456	-1.06180	 1.82665	
C	 4.94659	-1.60758	 1.21037	
C	 5.68985	 0.39840	 2.40620	
C	 2.55665	-2.12268	 0.94900	
C	 6.24496	-1.74476	 0.61561	
C	 6.92068	 0.23179	 1.78843	
C	 7.23166	-0.77150	 0.87079	
C	 2.72194	 6.16814	 2.15916	
C	 1.12047	 7.45167	 0.68342	
C	 2.41739	 7.30476	 1.27863	
C	 4.80830	 7.82464	 1.03253	
C	 3.46141	 8.13619	 0.74261	
C	 3.90417	-2.42978	 0.65763	
N	 2.66235	 1.00543	 2.71919	
N	 5.62682	 1.74690	 2.89657	
N	 4.69676	 4.66543	 2.74254	
N	 1.73304	 3.92238	 2.90836	
C	-1.70221	 5.04710	 0.07472	
C	-1.00984	 6.29023	 0.08628	
C	 0.85093	 8.43217	-0.34115	
C	 3.20513	 9.12280	-0.27099	
C	 5.89735	 8.30319	 0.25110	
C	 7.14987	 7.60386	 0.24599	
C	 9.25789	 5.74472	-0.29469	
C	 9.90853	 3.37961	-0.37344	
C	 9.06952	 0.66889	 0.05296	
C	 8.37708	-0.57415	 0.04267	
C	 6.51708	-2.70821	-0.42432	
C	 4.16303	-3.39943	-0.37167	
C	 1.46988	-2.58818	 0.15652	
C	 0.21743	-1.88899	 0.15979	
C	-1.88947	-0.02185	-0.35531	
C	-2.53975	 2.34410	-0.39761	
C	 1.88113	 9.30147	-0.73759	
C	10.10385	 4.71369	-0.76808	
C	 5.48807	-3.57072	-0.83780	
C	-2.73409	 1.01664	-0.81421	
C	 8.15668	 7.92423	-0.71520	
C	 9.21217	 7.02506	-0.91744	
C	10.50911	 2.28154	-1.06850	
C	10.07173	 0.95947	-0.92455	
C	 4.31507	 9.75859	-0.89800	
C	 5.63572	 9.33152	-0.70523	
C	-0.40149	 8.36636	-1.03098	
C	-1.29438	 7.29846	-0.88657	
C	-2.70142	 4.77219	-0.91010	
C	-3.13801	 3.45307	-1.07651	
C	-1.84189	-1.29142	-0.99939	
C	-0.78669	-2.19343	-0.80944	
C	 3.05500	-4.02441	-1.01246	
C	 1.73399	-3.60037	-0.81626	
C	 8.66440	-1.56637	-0.94589	
C	 7.77158	-2.63146	-1.11022	
C	-3.09696	 5.87300	-1.75713	
C	-2.43178	 7.06741	-1.74594	
C	 6.74669	 9.76653	-1.51934	
C	 7.93914	 9.10094	-1.52399	
C	10.46946	-0.12735	-1.78835	
C	 9.80396	-1.32165	-1.79849	
C	 0.62564	-4.02147	-1.64107	
C	-0.56681	-3.35601	-1.63772	
H	 8.73478	 9.41860	-2.20380	
H	 6.59554	10.61247	-2.19586	
H	 4.11269	10.51721	-1.65951	
H	 1.68969	10.03354	-1.52700	
H	-0.60202	 9.11963	-1.79833	
H	-2.72270	 7.85538	-2.44623	
H	-3.91416	 5.71562	-2.46664	
H	-3.87805	 3.23777	-1.85271	
H	-3.45115	 0.80567	-1.61235	
H	-2.58687	-1.50702	-1.77064	
H	-1.36042	-3.66175	-2.32532	
H	 0.77906	-4.85551	-2.33171	
H	 3.25954	-4.76990	-1.78626	
H	 5.68147	-4.28964	-1.63872	
H	 7.97358	-3.37182	-1.88965	
H	10.09645	-2.09805	-2.51093	
H	11.28847	 0.04150	-2.49311	
H	11.25123	 2.50929	-1.83909	
H	10.82329	 4.93748	-1.56056	
H	 9.95948	 7.25364	-1.68267	
H	 1.92880	 3.80368	 3.90849	
H	 5.42928	 1.84989	 3.89806	
Mn	 3.67903	 2.83821	 2.33436	
109
charge=0, mult=6, Total Energy=-4577.16337 Ha
C	-0.88541	 0.26827	 0.66011	
C	-0.72910	 1.56930	 1.24000	
C	-1.54941	 2.60438	 0.68334	
C	 0.41180	 1.88434	 2.12362	
C	-1.24299	 3.95832	 0.96596	
C	-0.20054	 4.21288	 1.85369	
C	 0.68324	 3.24952	 2.38831	
C	 0.47517	 5.42462	 1.86426	
C	 0.15035	 6.45753	 0.98805	
C	 0.08899	-0.72679	 0.91976	
C	 1.11414	-0.41187	 1.80871	
C	 1.36240	 0.86169	 2.36674	
C	 1.75514	 5.17163	 2.40486	
C	 6.06447	 4.77868	 2.39548	
C	 4.14240	 5.85048	 2.40786	
C	 6.74434	 2.39155	 2.37434	
C	 6.31170	 6.06327	 1.86303	
C	 7.01505	 3.76124	 2.13301	
C	 5.09999	 6.73901	 1.87098	
C	 7.62654	 1.43873	 1.81856	
C	 7.33503	 6.39555	 0.97849	
C	 8.15391	 4.09353	 1.25323	
C	 8.66668	 1.71036	 0.93296	
C	 8.30872	 5.40551	 0.69773	
C	 8.97289	 3.06936	 0.67535	
C	 3.28456	-0.21053	 2.35471	
C	 4.65188	-0.47883	 2.09714	
C	 2.32581	-1.08778	 1.80110	
C	 4.97441	-1.60989	 1.20347	
C	 5.67239	 0.46941	 2.35778	
C	 2.58790	-2.12025	 0.90381	
C	 6.28023	-1.75992	 0.63248	
C	 6.95070	 0.22706	 1.80788	
C	 7.27316	-0.78851	 0.91075	
C	 2.77476	 6.12449	 2.15979	
C	 1.14256	 7.43422	 0.72596	
C	 2.44994	 7.27310	 1.29015	
C	 4.83586	 7.78910	 0.99505	
C	 3.47898	 8.09817	 0.72966	
C	 3.94410	-2.42395	 0.62928	
N	 2.67663	 0.95324	 2.76072	
N	 5.57704	 1.77949	 2.76402	
N	 4.75080	 4.67825	 2.78757	
N	 1.85195	 3.85394	 2.78463	
C	-1.69399	 5.03846	 0.16108	
C	-0.99945	 6.28433	 0.17220	
C	 0.86146	 8.40098	-0.29645	
C	 3.21278	 9.06913	-0.29268	
C	 5.90723	 8.24685	 0.18239	
C	 7.15302	 7.55212	 0.17417	
C	 9.26410	 5.69516	-0.33296	
C	 9.93250	 3.34416	-0.35545	
C	 9.11552	 0.64599	 0.10625	
C	 8.42080	-0.59968	 0.09522	
C	 6.55870	-2.70646	-0.40944	
C	 4.20776	-3.37470	-0.41261	
C	 1.51476	-2.56217	 0.08465	
C	 0.26899	-1.86756	 0.09274	
C	-1.84334	-0.00159	-0.37363	
C	-2.51154	 2.34939	-0.35017	
C	 1.89165	 9.24970	-0.73824	
C	10.10805	 4.66880	-0.79235	
C	 5.52760	-3.54654	-0.86504	
C	-2.68827	 1.03325	-0.81155	
C	 8.15542	 7.85991	-0.80770	
C	 9.20374	 6.96811	-0.99448	
C	10.54730	 2.24216	-1.04032	
C	10.12491	 0.92922	-0.87597	
C	 4.32057	 9.69125	-0.96158	
C	 5.63218	 9.26701	-0.79094	
C	-0.40606	 8.34796	-0.96896	
C	-1.29911	 7.29746	-0.80120	
C	-2.70565	 4.77396	-0.82393	
C	-3.12808	 3.46424	-1.01246	
C	-1.78465	-1.26153	-1.05960	
C	-0.73569	-2.15643	-0.89263	
C	 3.09864	-3.98372	-1.09112	
C	 1.78751	-3.56300	-0.90919	
C	 8.71793	-1.59369	-0.89843	
C	 7.82426	-2.64048	-1.08432	
C	-3.12425	 5.88931	-1.64983	
C	-2.46154	 7.07848	-1.63898	
C	 6.73857	 9.69246	-1.62538	
C	 7.92759	 9.02941	-1.63321	
C	10.54112	-0.16988	-1.72453	
C	 9.87809	-1.35884	-1.73502	
C	 0.67946	-3.97216	-1.74946	
C	-0.50966	-3.30940	-1.74151	
H	 8.71920	 9.33919	-2.32094	
H	 6.57934	10.53226	-2.30729	
H	 4.10015	10.44224	-1.72548	
H	 1.68842	 9.97006	-1.53538	
H	-0.61132	 9.10294	-1.73311	
H	-2.76573	 7.87748	-2.32064	
H	-3.95814	 5.73745	-2.34061	
H	-3.87229	 3.25201	-1.78526	
H	-3.40176	 0.83860	-1.61698	
H	-2.53293	-1.45815	-1.83258	
H	-1.30276	-3.60562	-2.43348	
H	 0.83737	-4.79824	-2.44823	
H	 3.31746	-4.71926	-1.87034	
H	 5.72884	-4.25119	-1.67661	
H	 8.02721	-3.38028	-1.86379	
H	10.18005	-2.14456	-2.43290	
H	11.37319	-0.00462	-2.41444	
H	11.28963	 2.46907	-1.81074	
H	10.81958	 4.87853	-1.59573	
H	 9.95019	 7.17959	-1.76529	
Mn	 3.71360	 2.81429	 3.18663	
111
charge=2, mult=2, Total Energy=-4577.88639 Ha
C	-4.40332	-2.74706	-0.07440	
C	-4.25745	-1.46100	 0.53062	
C	-5.14218	-0.42927	 0.08949	
C	-3.05759	-1.13198	 1.29477	
C	-4.85213	 0.91539	 0.41779	
C	-3.74580	 1.16552	 1.23382	
C	-2.78584	 0.20655	 1.59804	
C	-3.10315	 2.39309	 1.24433	
C	-3.52138	 3.45943	 0.44415	
C	-3.38082	-3.70841	 0.09370	
C	-2.29332	-3.36911	 0.90376	
C	-2.04174	-2.08783	 1.41192	
C	-1.76989	 2.14279	 1.60768	
C	 2.48004	 1.84083	 1.30036	
C	 0.53557	 2.85310	 1.46322	
C	 3.22421	-0.45713	 1.19069	
C	 2.67641	 3.16500	 0.88955	
C	 3.46604	 0.90448	 0.97682	
C	 1.44971	 3.80377	 0.99267	
C	 4.13065	-1.37414	 0.63440	
C	 3.65984	 3.58288	-0.01051	
C	 4.56708	 1.30795	 0.10810	
C	 5.13042	-1.04548	-0.28491	
C	 4.64671	 2.64496	-0.38926	
C	 5.38528	 0.32446	-0.52735	
C	-0.09774	-3.10138	 1.24716	
C	 1.23913	-3.36996	 0.93138	
C	-1.06765	-4.00792	 0.79929	
C	 1.54578	-4.48260	 0.03677	
C	 2.21703	-2.39959	 1.17797	
C	-0.83859	-5.03216	-0.12389	
C	 2.82677	-4.57785	-0.58895	
C	 3.49083	-2.60345	 0.62157	
C	 3.80302	-3.59147	-0.31634	
C	-0.82630	 3.13948	 1.33641	
C	-2.58104	 4.47202	 0.14206	
C	-1.23394	 4.32860	 0.59522	
C	 1.11620	 4.90712	 0.20323	
C	-0.25515	 5.19706	 0.02234	
C	 0.49943	-5.29888	-0.49354	
Mn	 0.25981	-0.14752	 1.90350	
N	-0.68660	-1.91062	 1.63881	
N	 2.04903	-1.08124	 1.55542	
N	 1.15771	 1.63065	 1.65896	
N	-1.56595	 0.80086	 1.85196	
C	-5.38287	 2.01216	-0.31397	
C	-4.71881	 3.28270	-0.30053	
C	-2.94911	 5.46297	-0.82508	
C	-0.60625	 6.19649	-0.94244	
C	 2.13019	 5.42799	-0.64437	
C	 3.40003	 4.76700	-0.75106	
C	 5.53213	 3.00072	-1.45821	
C	 6.27352	 0.66231	-1.59957	
C	 5.56340	-2.07040	-1.16907	
C	 4.89981	-3.34111	-1.18526	
C	 3.06802	-5.47528	-1.67989	
C	 0.72438	-6.20338	-1.58177	
C	-1.94969	-5.47806	-0.88786	
C	-3.21955	-4.81741	-0.77854	
C	-5.41470	-3.01029	-1.05449	
C	-6.15748	-0.67455	-0.89154	
C	-1.96277	 6.35194	-1.30307	
C	 6.37798	 2.01028	-2.00346	
C	 2.02616	-6.32095	-2.11458	
C	-6.31703	-1.98091	-1.39914	
C	 4.32352	 5.14037	-1.77852	
C	 5.39237	 4.28379	-2.06818	
C	 6.87287	-0.39190	-2.35518	
C	 6.49531	-1.72896	-2.20237	
C	 0.43800	 6.86343	-1.65149	
C	 1.77759	 6.46565	-1.56458	
C	-4.24719	 5.39536	-1.41943	
C	-5.10451	 4.30949	-1.22215	
C	-6.43908	 1.75990	-1.24843	
C	-6.84002	 0.44005	-1.47075	
C	-5.35613	-4.23161	-1.79250	
C	-4.26423	-5.10133	-1.71616	
C	-0.40204	-6.80597	-2.22058	
C	-1.71687	-6.42490	-1.93675	
C	 5.16340	-4.27861	-2.23594	
C	 4.28338	-5.34774	-2.42090	
C	-6.93427	 2.88206	-2.01295	
C	-6.30181	 4.08982	-2.00079	
C	 2.80868	 6.94600	-2.45451	
C	 4.01550	 6.31776	-2.55615	
C	 6.88388	-2.77383	-3.12176	
C	 6.25246	-3.98198	-3.13797	
C	-2.85193	-6.82724	-2.73585	
C	-4.05826	-6.20124	-2.63070	
H	 4.75176	 6.66620	-3.28468	
H	 2.57989	 7.79601	-3.10216	
H	 0.16147	 7.63425	-2.37570	
H	-2.23346	 7.09810	-2.05497	
H	-4.52450	 6.16453	-2.14505	
H	-6.66007	 4.90073	-2.64001	
H	-7.79944	 2.72535	-2.66211	
H	-7.62372	 0.24083	-2.20667	
H	-7.07711	-2.16878	-2.16244	
H	-6.13920	-4.42840	-2.52968	
H	-4.87991	-6.48486	-3.29325	
H	-2.70766	-7.61215	-3.48265	
H	-0.21862	-7.50360	-3.04231	
H	 2.20015	-6.99384	-2.95873	
H	 4.46408	-6.04633	-3.24232	
H	 6.52224	-4.72936	-3.88831	
H	 7.66007	-2.55331	-3.85886	
H	 7.55950	-0.12427	-3.16252	
H	 7.03981	 2.27008	-2.83400	
H	 6.08032	 4.55094	-2.87471	
H	 0.64449	-0.63527	 3.50920	
H	-0.08708	-0.28564	 3.59357	
111
charge=2, mult=2, Total Energy=-4577.89952 Ha
C	-0.89753	 0.25727	 0.68947	
C	-0.74433	 1.56577	 1.25001	
C	-1.55006	 2.60068	 0.68634	
C	 0.39718	 1.89264	 2.11231	
C	-1.23421	 3.94717	 0.95237	
C	-0.18833	 4.19827	 1.84461	
C	 0.62722	 3.23646	 2.40945	
C	 0.49417	 5.42328	 1.85457	
C	 0.16444	 6.45685	 0.97330	
C	 0.07789	-0.72642	 0.96403	
C	 1.12111	-0.38653	 1.82968	
C	 1.38774	 0.90421	 2.32221	
C	 1.73698	 5.22806	 2.42525	
C	 6.02861	 4.73867	 2.31341	
C	 4.11870	 5.80460	 2.35515	
C	 6.70584	 2.40434	 2.29319	
C	 6.29247	 6.04369	 1.86859	
C	 6.99741	 3.75550	 2.05872	
C	 5.08110	 6.71815	 1.88819	
C	 7.61418	 1.44405	 1.81442	
C	 7.33275	 6.39578	 1.00642	
C	 8.15560	 4.09635	 1.23686	
C	 8.66842	 1.71378	 0.93961	
C	 8.30748	 5.41438	 0.70763	
C	 8.97509	 3.07004	 0.67220	
C	 3.29951	-0.16149	 2.28081	
C	 4.64747	-0.46203	 2.02710	
C	 2.33168	-1.06296	 1.81016	
C	 4.97263	-1.61335	 1.18863	
C	 5.64178	 0.49459	 2.27880	
C	 2.58596	-2.11929	 0.93314	
C	 6.28034	-1.76228	 0.62956	
C	 6.93955	 0.23366	 1.80451	
C	 7.27101	-0.79251	 0.91755	
C	 2.75986	 6.13361	 2.14450	
C	 1.14474	 7.43789	 0.72719	
C	 2.44455	 7.28890	 1.29747	
C	 4.82909	 7.79755	 1.03726	
C	 3.48169	 8.11408	 0.75627	
C	 3.93542	-2.42781	 0.63998	
N	 2.72864	 1.04674	 2.61583	
N	 5.49525	 1.82552	 2.60268	
N	 4.69659	 4.58255	 2.62824	
N	 1.83813	 3.86319	 2.88484	
C	-1.67482	 5.02380	 0.13783	
C	-0.97690	 6.27588	 0.14828	
C	 0.86998	 8.40631	-0.29914	
C	 3.22432	 9.09012	-0.26104	
C	 5.90700	 8.26390	 0.23360	
C	 7.15711	 7.56356	 0.21838	
C	 9.26148	 5.71022	-0.31895	
C	 9.92879	 3.34703	-0.35910	
C	 9.11433	 0.65134	 0.10995	
C	 8.41530	-0.60149	 0.09867	
C	 6.55352	-2.70350	-0.41430	
C	 4.19308	-3.37977	-0.39878	
C	 1.50687	-2.57209	 0.12920	
C	 0.25423	-1.87658	 0.14455	
C	-1.85481	-0.02238	-0.34002	
C	-2.51098	 2.33925	-0.35049	
C	 1.90450	 9.26648	-0.72407	
C	10.09926	 4.67884	-0.79163	
C	 5.51358	-3.54293	-0.86550	
C	-2.69562	 1.01354	-0.79514	
C	 8.15313	 7.87967	-0.76287	
C	 9.20266	 6.98296	-0.96904	
C	10.53453	 2.25158	-1.05242	
C	10.11024	 0.93351	-0.88220	
C	 4.32799	 9.71612	-0.91673	
C	 5.64431	 9.28656	-0.73400	
C	-0.36957	 8.33698	-0.99396	
C	-1.26706	 7.26776	-0.83471	
C	-2.66371	 4.76187	-0.85599	
C	-3.09980	 3.43830	-1.03523	
C	-1.80133	-1.28018	-1.01414	
C	-0.74554	-2.17651	-0.83586	
C	 3.08549	-3.98959	-1.06679	
C	 1.76939	-3.57041	-0.86563	
C	 8.70622	-1.58254	-0.90539	
C	 7.80845	-2.63252	-1.09838	
C	-3.05688	 5.84830	-1.71630	
C	-2.39176	 7.04214	-1.70600	
C	 6.74388	 9.71624	-1.56809	
C	 7.93229	 9.04946	-1.58226	
C	10.51731	-0.15573	-1.74332	
C	 9.85366	-1.34512	-1.75422	
C	 0.66538	-3.98432	-1.70118	
C	-0.52669	-3.32433	-1.68631	
H	 8.72347	 9.35694	-2.27067	
H	 6.58111	10.55775	-2.24622	
H	 4.11604	10.47259	-1.67696	
H	 1.70488	 9.99579	-1.51371	
H	-0.57193	 9.08300	-1.76725	
H	-2.66887	 7.82833	-2.41242	
H	-3.86565	 5.67964	-2.43156	
H	-3.83536	 3.22704	-1.81618	
H	-3.41489	 0.81071	-1.59311	
H	-2.54916	-1.48620	-1.78443	
H	-1.32287	-3.61740	-2.37515	
H	 0.82588	-4.80709	-2.40256	
H	 3.29442	-4.72607	-1.84741	
H	 5.71078	-4.25132	-1.67481	
H	 8.01004	-3.36546	-1.88418	
H	10.14465	-2.12653	-2.46076	
H	11.34014	 0.01679	-2.44181	
H	11.27136	 2.47627	-1.82824	
H	10.81255	 4.89393	-1.59200	
H	 9.94525	 7.20455	-1.74025	
H	 1.94341	 3.79574	 3.91058	
H	 3.78393	 2.75590	 4.27137	
Mn	 3.75282	 2.79137	 2.74811	
111
charge=2, mult=2, Total Energy=-4577.93517 Ha
C	-0.89399	 0.25945	 0.66658	
C	-0.73954	 1.56520	 1.23177	
C	-1.54182	 2.60324	 0.66990	
C	 0.39900	 1.88813	 2.10342	
C	-1.22138	 3.94921	 0.94089	
C	-0.17595	 4.19732	 1.83408	
C	 0.63029	 3.23348	 2.40471	
C	 0.50754	 5.42289	 1.85693	
C	 0.16684	 6.45918	 0.98023	
C	 0.07864	-0.72964	 0.93945	
C	 1.11645	-0.39760	 1.81225	
C	 1.37996	 0.89185	 2.31227	
C	 1.73777	 5.23834	 2.45799	
C	 6.11905	 4.78908	 2.40811	
C	 4.12227	 5.90997	 2.45779	
C	 6.71205	 2.40718	 2.31665	
C	 6.29886	 6.03379	 1.84045	
C	 7.02548	 3.76921	 2.10996	
C	 5.07284	 6.71586	 1.86128	
C	 7.61646	 1.44905	 1.82113	
C	 7.32180	 6.37489	 0.95194	
C	 8.16685	 4.09473	 1.24396	
C	 8.67732	 1.71299	 0.95253	
C	 8.30439	 5.40003	 0.68366	
C	 8.98635	 3.06575	 0.68137	
C	 3.29548	-0.17003	 2.26575	
C	 4.64582	-0.45901	 2.01147	
C	 2.32904	-1.07161	 1.79085	
C	 4.97384	-1.60812	 1.17015	
C	 5.64079	 0.49831	 2.26672	
C	 2.58759	-2.12003	 0.90767	
C	 6.28435	-1.75722	 0.61910	
C	 6.93890	 0.23874	 1.79689	
C	 7.27337	-0.78836	 0.91414	
C	 2.76326	 6.16507	 2.20081	
C	 1.14149	 7.44517	 0.73677	
C	 2.44227	 7.29950	 1.31041	
C	 4.82051	 7.77903	 0.98648	
C	 3.47398	 8.10661	 0.73974	
C	 3.93917	-2.42375	 0.61615	
Mn	 3.72166	 2.76930	 2.72426	
N	 2.71779	 1.03002	 2.61085	
N	 5.49916	 1.82357	 2.60957	
N	 4.76750	 4.69264	 2.91023	
N	 1.82683	 3.86657	 2.91235	
C	-1.67195	 5.03214	 0.14205	
C	-0.98118	 6.28095	 0.16252	
C	 0.85767	 8.41904	-0.28563	
C	 3.20620	 9.08582	-0.28186	
C	 5.89291	 8.23268	 0.17243	
C	 7.13720	 7.53383	 0.15422	
C	 9.26343	 5.68957	-0.34857	
C	 9.94553	 3.33842	-0.34888	
C	 9.12943	 0.64323	 0.12961	
C	 8.43042	-0.60247	 0.11063	
C	 6.56293	-2.70255	-0.42106	
C	 4.20253	-3.37377	-0.42370	
C	 1.50828	-2.56964	 0.10045	
C	 0.25909	-1.87679	 0.11611	
C	-1.84972	-0.01222	-0.36729	
C	-2.50685	 2.34560	-0.36531	
C	 1.88445	 9.27466	-0.71901	
C	10.11365	 4.66297	-0.79601	
C	 5.52525	-3.53771	-0.87969	
C	-2.68839	 1.02622	-0.81530	
C	 8.13444	 7.84495	-0.82568	
C	 9.18956	 6.95346	-1.01357	
C	10.56414	 2.23633	-1.02290	
C	10.14114	 0.92191	-0.84969	
C	 4.31056	 9.69507	-0.95207	
C	 5.62365	 9.25660	-0.79161	
C	-0.40002	 8.35638	-0.96011	
C	-1.28717	 7.29329	-0.80261	
C	-2.68016	 4.77226	-0.84171	
C	-3.10809	 3.45903	-1.03109	
C	-1.79408	-1.27413	-1.04289	
C	-0.74454	-2.17060	-0.86680	
C	 3.09128	-3.98468	-1.09306	
C	 1.77787	-3.56885	-0.89573	
C	 8.72979	-1.59326	-0.88520	
C	 7.83134	-2.63665	-1.08693	
C	-3.09650	 5.88239	-1.67063	
C	-2.43830	 7.07453	-1.65141	
C	 6.72029	 9.67702	-1.63671	
C	 7.90728	 9.00943	-1.65344	
C	10.56158	-0.17584	-1.69579	
C	 9.89547	-1.36298	-1.71281	
C	 0.66774	-3.98453	-1.72733	
C	-0.52291	-3.32474	-1.71322	
H	 8.69526	 9.31321	-2.34719	
H	 6.55578	10.51549	-2.31831	
H	 4.09429	10.45010	-1.71279	
H	 1.67948	10.00135	-1.50938	
H	-0.61056	 9.11187	-1.72192	
H	-2.73763	 7.87460	-2.33315	
H	-3.92348	 5.72633	-2.36811	
H	-3.85125	 3.25244	-1.80619	
H	-3.40355	 0.82822	-1.61813	
H	-2.54118	-1.47673	-1.81501	
H	-1.32005	-3.62307	-2.39898	
H	 0.82491	-4.81150	-2.42476	
H	 3.30285	-4.72079	-1.87343	
H	 5.72688	-4.24372	-1.68990	
H	 8.04100	-3.37279	-1.86774	
H	10.19900	-2.14907	-2.40899	
H	11.39821	-0.00996	-2.37948	
H	11.30920	 2.45750	-1.79192	
H	10.82851	 4.87098	-1.59657	
H	 9.93178	 7.17019	-1.78674	
H	 1.88542	 3.79670	 3.94098	
H	 4.75176	 4.60235	 3.93908	
111
charge=2, mult=2, Total Energy=-4577.93566 Ha
C	-0.90625	 0.26350	 0.67421	
C	-0.75365	 1.57503	 1.22279	
C	-1.55517	 2.60681	 0.64671	
C	 0.38367	 1.90648	 2.09311	
C	-1.24075	 3.95622	 0.90877	
C	-0.20521	 4.21173	 1.81184	
C	 0.60521	 3.25146	 2.38850	
C	 0.47467	 5.43723	 1.82393	
C	 0.15309	 6.46451	 0.93244	
C	 0.06572	-0.72107	 0.96286	
C	 1.10554	-0.37800	 1.82945	
C	 1.36851	 0.91421	 2.31502	
C	 1.71266	 5.24904	 2.40907	
C	 6.01110	 4.75525	 2.35452	
C	 4.09816	 5.82772	 2.36263	
C	 6.77401	 2.41727	 2.39250	
C	 6.27587	 6.05467	 1.88958	
C	 6.99677	 3.76667	 2.11987	
C	 5.06448	 6.73360	 1.89454	
C	 7.58694	 1.46592	 1.80484	
C	 7.31867	 6.41082	 1.03174	
C	 8.13754	 4.11131	 1.25927	
C	 8.62647	 1.73527	 0.91054	
C	 8.29192	 5.43100	 0.73139	
C	 8.94182	 3.08861	 0.67085	
C	 3.28154	-0.15836	 2.31292	
C	 4.64079	-0.47721	 2.08535	
C	 2.31690	-1.05702	 1.82821	
C	 4.95356	-1.61579	 1.21146	
C	 5.66629	 0.42006	 2.37679	
C	 2.56804	-2.12082	 0.95882	
C	 6.25019	-1.75144	 0.62917	
C	 6.90683	 0.24057	 1.79466	
C	 7.23204	-0.77296	 0.88896	
C	 2.73963	 6.15029	 2.13496	
C	 1.13583	 7.44694	 0.69192	
C	 2.43022	 7.30200	 1.27701	
C	 4.81654	 7.81057	 1.04056	
C	 3.47053	 8.12644	 0.74670	
C	 3.91519	-2.43189	 0.66478	
N	 2.70455	 1.05330	 2.62601	
N	 5.56929	 1.77484	 2.87288	
N	 4.67413	 4.61157	 2.65992	
N	 1.80740	 3.88686	 2.88488	
C	-1.67620	 5.02994	 0.08880	
C	-0.98158	 6.27897	 0.10017	
C	 0.87003	 8.41282	-0.33965	
C	 3.21806	 9.10327	-0.27344	
C	 5.90319	 8.28276	 0.25221	
C	 7.14797	 7.58665	 0.24826	
C	 9.25296	 5.73223	-0.29069	
C	 9.90118	 3.37299	-0.36194	
C	 9.06504	 0.67433	 0.07574	
C	 8.37020	-0.57456	 0.06458	
C	 6.51991	-2.70084	-0.41654	
C	 4.17161	-3.39251	-0.36966	
C	 1.48425	-2.58077	 0.15945	
C	 0.23939	-1.88468	 0.16190	
C	-1.86335	-0.02189	-0.35603	
C	-2.51035	 2.33846	-0.39422	
C	 1.90636	 9.27272	-0.75084	
C	10.08620	 4.70693	-0.77191	
C	 5.48512	-3.55425	-0.84491	
C	-2.69426	 1.01093	-0.82481	
C	 8.15993	 7.91132	-0.71809	
C	 9.20519	 7.01813	-0.92207	
C	10.49261	 2.27886	-1.06496	
C	10.06102	 0.96051	-0.91183	
C	 4.33484	 9.73894	-0.90831	
C	 5.64454	 9.31682	-0.71096	
C	-0.37325	 8.33907	-1.04008	
C	-1.26601	 7.27764	-0.88520	
C	-2.66763	 4.75894	-0.90764	
C	-3.09857	 3.44322	-1.08317	
C	-1.81348	-1.29795	-1.00697	
C	-0.76903	-2.19435	-0.81303	
C	 3.05717	-4.01824	-1.01837	
C	 1.74666	-3.59948	-0.81898	
C	 8.65867	-1.55776	-0.93500	
C	 7.76609	-2.61608	-1.11064	
C	-3.06418	 5.85701	-1.76189	
C	-2.40168	 7.04759	-1.75131	
C	 6.76148	 9.76088	-1.51877	
C	 7.94937	 9.09716	-1.52211	
C	10.46132	-0.12438	-1.78115	
C	 9.79841	-1.31479	-1.79219	
C	 0.63271	-4.03092	-1.63763	
C	-0.55534	-3.36751	-1.63467	
H	 8.75234	 9.41715	-2.19118	
H	 6.61020	10.61352	-2.18587	
H	 4.13013	10.49927	-1.66690	
H	 1.71583	 9.99678	-1.54751	
H	-0.57028	 9.08489	-1.81507	
H	-2.68668	 7.83682	-2.45159	
H	-3.87941	 5.69273	-2.47121	
H	-3.83153	 3.22792	-1.86555	
H	-3.40562	 0.80312	-1.62852	
H	-2.56220	-1.51276	-1.77420	
H	-1.35584	-3.67720	-2.31148	
H	 0.78654	-4.87285	-2.31764	
H	 3.26473	-4.76626	-1.78834	
H	 5.67872	-4.26594	-1.65191	
H	 7.96628	-3.34953	-1.89656	
H	10.08644	-2.09324	-2.50321	
H	11.27994	 0.05065	-2.48394	
H	11.22904	 2.50617	-1.84062	
H	10.80053	 4.92696	-1.56970	
H	 9.95680	 7.24507	-1.68293	
H	 1.86439	 3.84358	 3.91556	
H	 5.50837	 1.80053	 3.90399	
Mn	 3.68852	 2.83012	 2.71794	
109
charge=2, mult=2, Total Energy=-4576.71905 Ha
C	-0.89337	 0.26096	 0.67868	
C	-0.73899	 1.56635	 1.23795	
C	-1.55905	 2.60573	 0.70096	
C	 0.42329	 1.88803	 2.06062	
C	-1.24541	 3.95220	 0.99434	
C	-0.17414	 4.19902	 1.85704	
C	 0.73030	 3.22979	 2.31122	
C	 0.50015	 5.41088	 1.86851	
C	 0.15384	 6.46295	 1.01642	
C	 0.08326	-0.72431	 0.94947	
C	 1.12798	-0.38779	 1.81488	
C	 1.38944	 0.90305	 2.29388	
C	 1.79701	 5.14481	 2.32698	
C	 6.03650	 4.73759	 2.31896	
C	 4.12200	 5.80526	 2.32979	
C	 6.69856	 2.41170	 2.30085	
C	 6.29751	 6.03818	 1.86716	
C	 7.00361	 3.75776	 2.07030	
C	 5.08647	 6.71410	 1.87532	
C	 7.60121	 1.45159	 1.82424	
C	 7.34077	 6.39194	 1.00732	
C	 8.16406	 4.09598	 1.25179	
C	 8.66965	 1.71538	 0.96264	
C	 8.31664	 5.41179	 0.71615	
C	 8.98324	 3.06717	 0.69418	
C	 3.30438	-0.16476	 2.28173	
C	 4.64819	-0.46755	 2.03541	
C	 2.33918	-1.06364	 1.80804	
C	 4.97698	-1.62018	 1.20133	
C	 5.63136	 0.49640	 2.28464	
C	 2.59345	-2.12355	 0.93351	
C	 6.28704	-1.76800	 0.65049	
C	 6.92646	 0.23982	 1.81460	
C	 7.26984	-0.79464	 0.93999	
C	 2.77830	 6.11393	 2.09440	
C	 1.13549	 7.44227	 0.74320	
C	 2.44724	 7.28352	 1.28639	
C	 4.83028	 7.79179	 1.02353	
C	 3.48106	 8.10856	 0.74673	
C	 3.94200	-2.43442	 0.64740	
N	 2.72918	 1.05161	 2.61200	
N	 5.47995	 1.83338	 2.61486	
N	 4.69664	 4.58168	 2.63083	
N	 1.95081	 3.80148	 2.62796	
C	-1.70069	 5.03668	 0.19723	
C	-1.00228	 6.29021	 0.20816	
C	 0.85266	 8.40842	-0.27682	
C	 3.21643	 9.08019	-0.27283	
C	 5.90660	 8.25348	 0.21844	
C	 7.15953	 7.55408	 0.21025	
C	 9.27139	 5.70286	-0.31225	
C	 9.94345	 3.34067	-0.33398	
C	 9.12210	 0.64699	 0.14263	
C	 8.42328	-0.60607	 0.13115	
C	 6.56684	-2.71322	-0.38993	
C	 4.20406	-3.38539	-0.39229	
C	 1.51565	-2.56945	 0.12127	
C	 0.26269	-1.87042	 0.12923	
C	-1.85043	-0.01016	-0.35312	
C	-2.52184	 2.35220	-0.32981	
C	 1.88977	 9.25683	-0.72170	
C	10.11458	 4.67015	-0.77482	
C	 5.52905	-3.55295	-0.84860	
C	-2.69418	 1.03112	-0.79482	
C	 8.15113	 7.86322	-0.77532	
C	 9.20630	 6.96736	-0.97343	
C	10.55006	 2.24382	-1.01824	
C	10.12292	 0.92367	-0.84357	
C	 4.31921	 9.69435	-0.94029	
C	 5.63854	 9.26482	-0.75861	
C	-0.40631	 8.35075	-0.94800	
C	-1.30345	 7.29197	-0.76889	
C	-2.70395	 4.77893	-0.79146	
C	-3.13047	 3.46206	-0.99124	
C	-1.78697	-1.26160	-1.03859	
C	-0.73091	-2.16045	-0.86037	
C	 3.10034	-3.98640	-1.06964	
C	 1.78158	-3.56087	-0.87657	
C	 8.72128	-1.58789	-0.86679	
C	 7.82323	-2.64234	-1.06431	
C	-3.11666	 5.88285	-1.62676	
C	-2.45304	 7.07409	-1.61590	
C	 6.73348	 9.68424	-1.60241	
C	 7.92439	 9.02002	-1.61030	
C	10.53232	-0.16314	-1.70251	
C	 9.86789	-1.35388	-1.71342	
C	 0.68546	-3.96371	-1.72672	
C	-0.50564	-3.30009	-1.71890	
H	 8.71223	 9.31947	-2.30594	
H	 6.56728	10.51519	-2.29264	
H	 4.10743	10.44360	-1.70783	
H	 1.68508	 9.98199	-1.51400	
H	-0.61837	 9.09905	-1.71634	
H	-2.74706	 7.86926	-2.30547	
H	-3.94162	 5.72405	-2.32587	
H	-3.87273	 3.25811	-1.76770	
H	-3.41198	 0.83501	-1.59599	
H	-2.52870	-1.46406	-1.81589	
H	-1.29468	-3.58550	-2.41908	
H	 0.85086	-4.78044	-2.43391	
H	 3.31088	-4.71956	-1.85291	
H	 5.73161	-4.26214	-1.65578	
H	 8.03213	-3.37479	-1.84864	
H	10.15856	-2.13523	-2.42001	
H	11.35493	 0.00964	-2.40108	
H	11.29031	 2.46275	-1.79250	
H	10.83061	 4.88101	-1.57380	
H	 9.94642	 7.18487	-1.74819	
Mn	 3.71447	 2.81704	 2.78026	
111
charge=2, mult=4, Total Energy=-4577.88758 Ha
C	-4.40508	-2.74860	-0.07178	
C	-4.25906	-1.46244	 0.53215	
C	-5.14361	-0.43030	 0.09036	
C	-3.05879	-1.13339	 1.29567	
C	-4.85275	 0.91444	 0.41747	
C	-3.74540	 1.16428	 1.23223	
C	-2.78606	 0.20522	 1.59719	
C	-3.10149	 2.39103	 1.23987	
C	-3.52046	 3.45748	 0.44006	
C	-3.38275	-3.71015	 0.09653	
C	-2.29534	-3.37087	 0.90576	
C	-2.04334	-2.08940	 1.41374	
C	-1.76825	 2.14017	 1.60173	
C	 2.48117	 1.84235	 1.30192	
C	 0.53672	 2.85239	 1.46070	
C	 3.22258	-0.45602	 1.19092	
C	 2.67764	 3.16662	 0.89028	
C	 3.46611	 0.90562	 0.97779	
C	 1.45035	 3.80429	 0.99137	
C	 4.12863	-1.37304	 0.63388	
C	 3.66115	 3.58464	-0.00888	
C	 4.56762	 1.30910	 0.10929	
C	 5.12920	-1.04473	-0.28486	
C	 4.64786	 2.64612	-0.38756	
C	 5.38516	 0.32529	-0.52664	
C	-0.09962	-3.10178	 1.24833	
C	 1.23734	-3.36875	 0.93160	
C	-1.06893	-4.00909	 0.80052	
C	 1.54406	-4.48131	 0.03649	
C	 2.21548	-2.39831	 1.17855	
C	-0.83987	-5.03282	-0.12251	
C	 2.82515	-4.57630	-0.58983	
C	 3.48862	-2.60211	 0.62113	
C	 3.80131	-3.59003	-0.31705	
C	-0.82493	 3.13717	 1.33127	
C	-2.58003	 4.46986	 0.13739	
C	-1.23293	 4.32676	 0.59071	
C	 1.11717	 4.90727	 0.20188	
C	-0.25443	 5.19590	 0.01912	
C	 0.49808	-5.29804	-0.49307	
Mn	 0.25913	-0.14630	 1.91249	
N	-0.68841	-1.91018	 1.63801	
N	 2.04669	-1.07894	 1.55515	
N	 1.15876	 1.63005	 1.65796	
N	-1.56386	 0.79812	 1.84567	
C	-5.38337	 2.01085	-0.31501	
C	-4.71854	 3.28135	-0.30297	
C	-2.94830	 5.46101	-0.82929	
C	-0.60538	 6.19574	-0.94552	
C	 2.13179	 5.42927	-0.64440	
C	 3.40171	 4.76896	-0.74982	
C	 5.53383	 3.00214	-1.45616	
C	 6.27377	 0.66320	-1.59833	
C	 5.56225	-2.06919	-1.16913	
C	 4.89808	-3.33990	-1.18590	
C	 3.06669	-5.47356	-1.68084	
C	 0.72320	-6.20238	-1.58171	
C	-1.95135	-5.47910	-0.88655	
C	-3.22130	-4.81913	-0.77658	
C	-5.41678	-3.01175	-1.05175	
C	-6.15939	-0.67553	-0.89005	
C	-1.96146	 6.35033	-1.30668	
C	 6.37883	 2.01168	-2.00139	
C	 2.02465	-6.31951	-2.11516	
C	-6.31915	-1.98250	-1.39675	
C	 4.32609	 5.14247	-1.77658	
C	 5.39485	 4.28602	-2.06562	
C	 6.87257	-0.39071	-2.35437	
C	 6.49428	-1.72762	-2.20214	
C	 0.43968	 6.86400	-1.65299	
C	 1.77915	 6.46702	-1.56479	
C	-4.24654	 5.39347	-1.42296	
C	-5.10417	 4.30790	-1.22471	
C	-6.44003	 1.75855	-1.24854	
C	-6.84177	 0.43851	-1.46982	
C	-5.35816	-4.23219	-1.79026	
C	-4.26497	-5.10219	-1.71463	
C	-0.40257	-6.80478	-2.22076	
C	-1.71849	-6.42394	-1.93644	
C	 5.16152	-4.27690	-2.23685	
C	 4.28149	-5.34609	-2.42211	
C	-6.93513	 2.88059	-2.01337	
C	-6.30215	 4.08808	-2.00236	
C	 2.81128	 6.94802	-2.45341	
C	 4.01828	 6.32023	-2.55404	
C	 6.88229	-2.77218	-3.12217	
C	 6.25054	-3.98007	-3.13892	
C	-2.85170	-6.82455	-2.73760	
C	-4.05876	-6.19885	-2.63175	
H	 4.75509	 6.66921	-3.28177	
H	 2.58297	 7.79821	-3.10102	
H	 0.16343	 7.63500	-2.37711	
H	-2.23218	 7.09651	-2.05856	
H	-4.52416	 6.16247	-2.14864	
H	-6.66070	 4.89872	-2.64178	
H	-7.80085	 2.72396	-2.66181	
H	-7.62576	 0.23903	-2.20533	
H	-7.07954	-2.17093	-2.15962	
H	-6.14098	-4.42891	-2.52773	
H	-4.87956	-6.48031	-3.29622	
H	-2.70636	-7.60689	-3.48686	
H	-0.21917	-7.50161	-3.04318	
H	 2.19840	-6.99240	-2.95937	
H	 4.46187	-6.04438	-3.24384	
H	 6.51990	-4.72713	-3.88973	
H	 7.65837	-2.55150	-3.85935	
H	 7.55925	-0.12309	-3.16167	
H	 7.04087	 2.27132	-2.83185	
H	 6.08340	 4.55317	-2.87163	
H	 0.64319	-0.67499	 3.50829	
H	-0.05524	-0.27171	 3.61885	
111
charge=2, mult=4, Total Energy=-4577.91103 Ha
C	-0.89441	 0.26372	 0.67549	
C	-0.74552	 1.57012	 1.23425	
C	-1.55411	 2.60491	 0.67800	
C	 0.39974	 1.89966	 2.09249	
C	-1.24040	 3.95205	 0.95283	
C	-0.19153	 4.20043	 1.84295	
C	 0.62524	 3.23579	 2.39703	
C	 0.48966	 5.42577	 1.85272	
C	 0.15590	 6.46039	 0.97371	
C	 0.08362	-0.71585	 0.95084	
C	 1.13264	-0.36719	 1.80899	
C	 1.39116	 0.92022	 2.29543	
C	 1.73609	 5.23238	 2.41121	
C	 6.03199	 4.72471	 2.28995	
C	 4.10474	 5.78951	 2.32039	
C	 6.70638	 2.41340	 2.27265	
C	 6.28562	 6.02745	 1.85394	
C	 7.00596	 3.75464	 2.04328	
C	 5.06904	 6.69603	 1.86396	
C	 7.60646	 1.44845	 1.80871	
C	 7.33408	 6.38873	 1.00296	
C	 8.16730	 4.09638	 1.23287	
C	 8.67178	 1.71511	 0.94312	
C	 8.31485	 5.41474	 0.70630	
C	 8.98479	 3.06754	 0.67438	
C	 3.31171	-0.16246	 2.26648	
C	 4.65166	-0.47240	 2.01651	
C	 2.34090	-1.05201	 1.79959	
C	 4.97827	-1.62581	 1.18731	
C	 5.63375	 0.48646	 2.26027	
C	 2.59232	-2.11862	 0.93130	
C	 6.28703	-1.77126	 0.63343	
C	 6.93102	 0.23567	 1.79977	
C	 7.27124	-0.79822	 0.92210	
C	 2.75419	 6.12883	 2.12119	
C	 1.13753	 7.44072	 0.71872	
C	 2.43907	 7.28951	 1.28055	
C	 4.82192	 7.78693	 1.02315	
C	 3.47697	 8.10945	 0.74158	
C	 3.93872	-2.43628	 0.64038	
N	 2.74283	 1.05818	 2.59325	
N	 5.48276	 1.83098	 2.56811	
N	 4.69011	 4.55795	 2.58847	
N	 1.84563	 3.86204	 2.89242	
C	-1.68679	 5.03361	 0.14685	
C	-0.99223	 6.28094	 0.15705	
C	 0.86257	 8.41234	-0.30670	
C	 3.21698	 9.08938	-0.27410	
C	 5.90699	 8.25763	 0.23218	
C	 7.15543	 7.56176	 0.22033	
C	 9.27326	 5.71060	-0.31886	
C	 9.94145	 3.34702	-0.35625	
C	 9.12010	 0.64504	 0.12172	
C	 8.42293	-0.60487	 0.11091	
C	 6.55996	-2.71590	-0.41012	
C	 4.19907	-3.39100	-0.39807	
C	 1.50792	-2.57045	 0.13095	
C	 0.26024	-1.87370	 0.14266	
C	-1.85603	-0.01543	-0.35304	
C	-2.51800	 2.34199	-0.35802	
C	 1.89739	 9.26585	-0.73185	
C	10.11083	 4.67945	-0.78708	
C	 5.51915	-3.55438	-0.86020	
C	-2.69689	 1.01974	-0.80293	
C	 8.16051	 7.88229	-0.75364	
C	 9.21010	 6.99033	-0.96029	
C	10.54650	 2.24491	-1.04021	
C	10.12200	 0.92805	-0.86584	
C	 4.33060	 9.71628	-0.91849	
C	 5.64255	 9.28879	-0.73066	
C	-0.39303	 8.34463	-0.98604	
C	-1.28636	 7.28559	-0.82025	
C	-2.68847	 4.76800	-0.84150	
C	-3.11733	 3.45328	-1.02710	
C	-1.79813	-1.28144	-1.01731	
C	-0.74670	-2.17541	-0.83454	
C	 3.08370	-3.99977	-1.05904	
C	 1.77180	-3.57772	-0.85790	
C	 8.71649	-1.59149	-0.88845	
C	 7.81997	-2.64103	-1.08504	
C	-3.09597	 5.87173	-1.68290	
C	-2.43324	 7.06211	-1.67278	
C	 6.75249	 9.72682	-1.55085	
C	 7.94077	 9.06263	-1.56253	
C	10.53387	-0.16617	-1.71923	
C	 9.87039	-1.35552	-1.72990	
C	 0.66045	-3.99657	-1.68542	
C	-0.52901	-3.33492	-1.67348	
H	 8.73683	 9.38002	-2.24091	
H	 6.59584	10.57610	-2.22088	
H	 4.12474	10.47630	-1.67705	
H	 1.69921	 9.99161	-1.52499	
H	-0.60038	 9.09258	-1.75623	
H	-2.72583	 7.85550	-2.36513	
H	-3.91890	 5.71157	-2.38416	
H	-3.85703	 3.24499	-1.80501	
H	-3.41218	 0.81764	-1.60452	
H	-2.54528	-1.49304	-1.78694	
H	-1.32769	-3.63540	-2.35643	
H	 0.81603	-4.82738	-2.37853	
H	 3.28782	-4.73968	-1.83780	
H	 5.71670	-4.26058	-1.67119	
H	 8.02757	-3.37254	-1.87074	
H	10.16717	-2.13915	-2.43163	
H	11.36145	 0.00258	-2.41311	
H	11.28542	 2.46340	-1.81596	
H	10.82294	 4.89344	-1.58866	
H	 9.95386	 7.21864	-1.72850	
H	 1.87325	 3.83911	 3.92599	
H	 3.92900	 2.71112	 4.21117	
Mn	 3.76107	 2.78103	 2.68026	
111
charge=2, mult=4, Total Energy=-4577.98796 Ha
C	-0.90386	 0.25795	 0.67698	
C	-0.74854	 1.56210	 1.25547	
C	-1.54909	 2.59830	 0.67826	
C	 0.37524	 1.87888	 2.15723	
C	-1.22865	 3.94446	 0.93083	
C	-0.19285	 4.20007	 1.83499	
C	 0.58487	 3.24849	 2.46258	
C	 0.48728	 5.43249	 1.84927	
C	 0.16237	 6.45497	 0.95588	
C	 0.06702	-0.73154	 0.93246	
C	 1.09880	-0.41027	 1.81539	
C	 1.33325	 0.85406	 2.38353	
C	 1.70091	 5.26562	 2.49077	
C	 6.13891	 4.80869	 2.45535	
C	 4.12457	 5.94085	 2.47806	
C	 6.79606	 2.38592	 2.41267	
C	 6.29903	 6.02641	 1.82923	
C	 7.05333	 3.76166	 2.16952	
C	 5.07298	 6.71818	 1.84123	
C	 7.66013	 1.43548	 1.84134	
C	 7.32147	 6.36059	 0.93564	
C	 8.17626	 4.08725	 1.26974	
C	 8.70184	 1.70883	 0.95387	
C	 8.30780	 5.38861	 0.68968	
C	 9.00121	 3.06208	 0.69654	
C	 3.27960	-0.20116	 2.32733	
C	 4.65597	-0.46840	 2.06643	
C	 2.31925	-1.07763	 1.78591	
C	 4.97177	-1.58302	 1.17367	
C	 5.69377	 0.46687	 2.34980	
C	 2.58326	-2.10262	 0.88213	
C	 6.28278	-1.73483	 0.60350	
C	 6.97154	 0.22606	 1.80806	
C	 7.28195	-0.77934	 0.89655	
C	 2.75000	 6.18468	 2.22096	
C	 1.13550	 7.43885	 0.71802	
C	 2.43804	 7.29476	 1.30435	
C	 4.81778	 7.76623	 0.95555	
C	 3.47413	 8.09707	 0.71817	
C	 3.93572	-2.39573	 0.59641	
Mn	 3.77573	 2.69602	 2.92419	
N	 2.66330	 0.95099	 2.74789	
N	 5.61737	 1.76692	 2.78437	
N	 4.79189	 4.76818	 2.97514	
N	 1.74248	 3.92170	 2.98722	
C	-1.67700	 5.01814	 0.12099	
C	-0.98835	 6.27652	 0.13590	
C	 0.84874	 8.41540	-0.30197	
C	 3.20953	 9.08246	-0.29969	
C	 5.89423	 8.22152	 0.14151	
C	 7.14116	 7.51263	 0.12935	
C	 9.27333	 5.68210	-0.33628	
C	 9.96442	 3.33696	-0.33483	
C	 9.14162	 0.64931	 0.11057	
C	 8.43806	-0.59365	 0.08531	
C	 6.55835	-2.67455	-0.44350	
C	 4.19649	-3.34238	-0.44780	
C	 1.50312	-2.55418	 0.07068	
C	 0.25117	-1.86617	 0.09257	
C	-1.86579	-0.01671	-0.35554	
C	-2.51894	 2.33939	-0.35274	
C	 1.87705	 9.28968	-0.72375	
C	10.13660	 4.65634	-0.77980	
C	 5.52198	-3.51703	-0.90108	
C	-2.70811	 1.01375	-0.80010	
C	 8.13425	 7.82353	-0.84354	
C	 9.20237	 6.92564	-1.01589	
C	10.57906	 2.24599	-1.02505	
C	10.14887	 0.92902	-0.86987	
C	 4.30356	 9.68609	-0.97036	
C	 5.63284	 9.23231	-0.81762	
C	-0.39665	 8.35521	-0.97757	
C	-1.29079	 7.27227	-0.82713	
C	-2.67845	 4.75921	-0.85896	
C	-3.11250	 3.43354	-1.03401	
C	-1.81075	-1.26782	-1.04594	
C	-0.75184	-2.16056	-0.88793	
C	 3.09413	-3.95280	-1.12236	
C	 1.77318	-3.53943	-0.92969	
C	 8.72580	-1.57038	-0.91837	
C	 7.81810	-2.61421	-1.11593	
C	-3.08213	 5.85029	-1.70566	
C	-2.42136	 7.04828	-1.68914	
C	 6.71600	 9.63832	-1.67381	
C	 7.90814	 8.96657	-1.68728	
C	10.55351	-0.15460	-1.73617	
C	 9.87846	-1.33888	-1.75886	
C	 0.67188	-3.94952	-1.77113	
C	-0.52495	-3.29699	-1.75135	
H	 8.69117	 9.25847	-2.39147	
H	 6.54975	10.46490	-2.36924	
H	 4.09074	10.44202	-1.73076	
H	 1.66865	10.02990	-1.50007	
H	-0.60821	 9.10878	-1.74061	
H	-2.71051	 7.83895	-2.38595	
H	-3.89707	 5.68660	-2.41528	
H	-3.85503	 3.21942	-1.80771	
H	-3.43251	 0.81435	-1.59446	
H	-2.56404	-1.46502	-1.81343	
H	-1.31832	-3.58836	-2.44435	
H	 0.83636	-4.76425	-2.48118	
H	 3.31155	-4.68250	-1.90698	
H	 5.72362	-4.22513	-1.70905	
H	 8.01680	-3.34653	-1.90305	
H	10.16655	-2.11708	-2.47033	
H	11.38087	 0.01672	-2.42960	
H	11.32393	 2.47703	-1.79133	
H	10.85983	 4.86911	-1.57174	
H	 9.94936	 7.13741	-1.78587	
H	 1.85211	 3.84499	 4.00691	
H	 4.75610	 4.68396	 4.00100	
111
charge=2, mult=4, Total Energy=-4577.96906 Ha
C	-0.90847	 0.25889	 0.67671	
C	-0.75397	 1.57105	 1.22304	
C	-1.55273	 2.60311	 0.64402	
C	 0.38278	 1.90152	 2.09469	
C	-1.23528	 3.95211	 0.90289	
C	-0.19661	 4.20623	 1.80193	
C	 0.61043	 3.24642	 2.38239	
C	 0.48392	 5.43058	 1.81313	
C	 0.15994	 6.45973	 0.92542	
C	 0.06207	-0.72633	 0.96683	
C	 1.10100	-0.38498	 1.83554	
C	 1.36192	 0.90581	 2.32463	
C	 1.71977	 5.24355	 2.40152	
C	 6.01733	 4.76306	 2.36328	
C	 4.10248	 5.83524	 2.37033	
C	 6.76919	 2.42231	 2.38674	
C	 6.28022	 6.06131	 1.89551	
C	 6.99772	 3.77142	 2.12128	
C	 5.06847	 6.73956	 1.89976	
C	 7.57856	 1.47148	 1.79505	
C	 7.32229	 6.41595	 1.03576	
C	 8.13792	 4.11522	 1.25946	
C	 8.62108	 1.73942	 0.90465	
C	 8.29413	 5.43553	 0.73389	
C	 8.93948	 3.09229	 0.66813	
C	 3.27690	-0.16634	 2.32158	
C	 4.63644	-0.47664	 2.08536	
C	 2.31274	-1.06325	 1.83366	
C	 4.94948	-1.61453	 1.21002	
C	 5.65921	 0.42575	 2.36953	
C	 2.56479	-2.12494	 0.96182	
C	 6.24482	-1.74821	 0.62492	
C	 6.89755	 0.24743	 1.78395	
C	 7.22510	-0.76799	 0.88198	
C	 2.74381	 6.14979	 2.13443	
C	 1.14107	 7.44388	 0.68750	
C	 2.43418	 7.30088	 1.27526	
C	 4.81971	 7.81465	 1.04350	
C	 3.47385	 8.12792	 0.74762	
C	 3.91182	-2.43333	 0.66588	
N	 2.69623	 1.04082	 2.64316	
N	 5.56509	 1.78019	 2.87680	
N	 4.68173	 4.62302	 2.67506	
N	 1.81213	 3.88144	 2.88817	
C	-1.67027	 5.02605	 0.08272	
C	-0.97530	 6.27449	 0.09367	
C	 0.87459	 8.41082	-0.34300	
C	 3.22135	 9.10454	-0.27280	
C	 5.90648	 8.28726	 0.25572	
C	 7.15154	 7.59158	 0.25221	
C	 9.25489	 5.73642	-0.28864	
C	 9.89973	 3.37644	-0.36394	
C	 9.05910	 0.67830	 0.06958	
C	 8.36383	-0.56995	 0.05809	
C	 6.51525	-2.69871	-0.41970	
C	 4.16829	-3.39371	-0.36887	
C	 1.48096	-2.58527	 0.16283	
C	 0.23583	-1.88962	 0.16566	
C	-1.86523	-0.02609	-0.35403	
C	-2.50883	 2.33501	-0.39618	
C	 1.91003	 9.27254	-0.75196	
C	10.08671	 4.71065	-0.77163	
C	 5.48138	-3.55401	-0.84586	
C	-2.69473	 1.00721	-0.82455	
C	 8.16320	 7.91616	-0.71432	
C	 9.20808	 7.02256	-0.91898	
C	10.48952	 2.28216	-1.06823	
C	10.05621	 0.96406	-0.91678	
C	 4.33783	 9.74159	-0.90631	
C	 5.64784	 9.32070	-0.70789	
C	-0.36820	 8.33621	-1.04422	
C	-1.26033	 7.27393	-0.89059	
C	-2.66287	 4.75544	-0.91250	
C	-3.09547	 3.43992	-1.08635	
C	-1.81628	-1.30233	-1.00411	
C	-0.77220	-2.19913	-0.80956	
C	 3.05423	-4.02081	-1.01638	
C	 1.74341	-3.60326	-0.81609	
C	 8.65288	-1.55396	-0.94036	
C	 7.76090	-2.61313	-1.11465	
C	-3.05885	 5.85346	-1.76702	
C	-2.39597	 7.04394	-1.75663	
C	 6.76478	 9.76537	-1.51524	
C	 7.95284	 9.10197	-1.51826	
C	10.45587	-0.12080	-1.78638	
C	 9.79256	-1.31109	-1.79755	
C	 0.62958	-4.03520	-1.63450	
C	-0.55864	-3.37211	-1.63129	
H	 8.75591	 9.42195	-2.18721	
H	 6.61337	10.61786	-2.18248	
H	 4.13309	10.50160	-1.66521	
H	 1.71974	 9.99700	-1.54832	
H	-0.56565	 9.08270	-1.81847	
H	-2.68100	 7.83320	-2.45688	
H	-3.87429	 5.68953	-2.47617	
H	-3.82918	 3.22474	-1.86807	
H	-3.40611	 0.79907	-1.62816	
H	-2.56470	-1.51692	-1.77168	
H	-1.35915	-3.68164	-2.30815	
H	 0.78368	-4.87685	-2.31479	
H	 3.26193	-4.76844	-1.78668	
H	 5.67477	-4.26614	-1.65253	
H	 7.96144	-3.34732	-1.89979	
H	10.08056	-2.08961	-2.50851	
H	11.27468	 0.05385	-2.48905	
H	11.22667	 2.50930	-1.84326	
H	10.80106	 4.93102	-1.56931	
H	 9.95945	 7.24941	-1.68010	
H	 1.83419	 3.85854	 3.91984	
H	 5.53922	 1.78528	 3.90866	
Mn	 3.68861	 2.83011	 2.74627	
109
charge=2, mult=4, Total Energy=-4576.79299 Ha
C	-0.89314	 0.26098	 0.67751	
C	-0.73936	 1.56635	 1.23831	
C	-1.55891	 2.60601	 0.69993	
C	 0.41985	 1.88719	 2.06621	
C	-1.24615	 3.95271	 0.99300	
C	-0.17841	 4.20110	 1.85957	
C	 0.72334	 3.23089	 2.31932	
C	 0.49645	 5.41251	 1.87041	
C	 0.15296	 6.46322	 1.01537	
C	 0.08278	-0.72499	 0.94785	
C	 1.12541	-0.39165	 1.81688	
C	 1.38413	 0.89859	 2.30116	
C	 1.79245	 5.14941	 2.33588	
C	 6.04191	 4.74216	 2.32717	
C	 4.12350	 5.81161	 2.33876	
C	 6.70548	 2.41044	 2.30857	
C	 6.30005	 6.04211	 1.86955	
C	 7.00696	 3.75865	 2.07611	
C	 5.08878	 6.71734	 1.87706	
C	 7.60561	 1.44945	 1.82668	
C	 7.34114	 6.39266	 1.00582	
C	 8.16432	 4.09602	 1.25224	
C	 8.67047	 1.71490	 0.96127	
C	 8.31633	 5.41182	 0.71509	
C	 8.98302	 3.06695	 0.69317	
C	 3.30292	-0.17069	 2.28941	
C	 4.64897	-0.47030	 2.04141	
C	 2.33690	-1.06667	 1.80927	
C	 4.97698	-1.62011	 1.20280	
C	 5.63596	 0.49172	 2.29278	
C	 2.59288	-2.12412	 0.93212	
C	 6.28682	-1.76754	 0.65017	
C	 6.93029	 0.23812	 1.81629	
C	 7.27082	-0.79495	 0.93881	
C	 2.77752	 6.11683	 2.10135	
C	 1.13577	 7.44182	 0.74315	
C	 2.44725	 7.28350	 1.28833	
C	 4.83085	 7.79242	 1.02234	
C	 3.48105	 8.10801	 0.74661	
C	 3.94199	-2.43382	 0.64699	
N	 2.72085	 1.03749	 2.62847	
N	 5.49457	 1.82516	 2.63179	
N	 4.70505	 4.59611	 2.64935	
N	 1.93622	 3.80932	 2.64603	
C	-1.69990	 5.03665	 0.19421	
C	-1.00130	 6.28983	 0.20530	
C	 0.85359	 8.40690	-0.27782	
C	 3.21639	 9.07839	-0.27392	
C	 5.90593	 8.25254	 0.21541	
C	 7.15886	 7.55353	 0.20705	
C	 9.26977	 5.70240	-0.31445	
C	 9.94185	 3.34025	-0.33608	
C	 9.12142	 0.64708	 0.13961	
C	 8.42242	-0.60566	 0.12826	
C	 6.56598	-2.71174	-0.39106	
C	 4.20407	-3.38367	-0.39348	
C	 1.51623	-2.56854	 0.11827	
C	 0.26323	-1.86991	 0.12605	
C	-1.84888	-0.00964	-0.35540	
C	-2.52031	 2.35269	-0.33197	
C	 1.89033	 9.25459	-0.72311	
C	10.11286	 4.66962	-0.77704	
C	 5.52852	-3.55078	-0.85008	
C	-2.69251	 1.03174	-0.79712	
C	 8.15001	 7.86214	-0.77930	
C	 9.20500	 6.96639	-0.97670	
C	10.54864	 2.24392	-1.02130	
C	10.12169	 0.92405	-0.84728	
C	 4.31874	 9.69262	-0.94305	
C	 5.63728	 9.26390	-0.76238	
C	-0.40522	 8.34958	-0.95060	
C	-1.30204	 7.29202	-0.77244	
C	-2.70263	 4.77864	-0.79521	
C	-3.12904	 3.46209	-0.99436	
C	-1.78576	-1.26061	-1.04186	
C	-0.72995	-2.15943	-0.86427	
C	 3.10072	-3.98486	-1.07228	
C	 1.78273	-3.56010	-0.88018	
C	 8.72001	-1.58793	-0.87035	
C	 7.82227	-2.64121	-1.06693	
C	-3.11545	 5.88296	-1.63036	
C	-2.45199	 7.07399	-1.61944	
C	 6.73238	 9.68322	-1.60644	
C	 7.92309	 9.01906	-1.61439	
C	10.53126	-0.16317	-1.70604	
C	 9.86704	-1.35374	-1.71689	
C	 0.68636	-3.96295	-1.73041	
C	-0.50453	-3.29933	-1.72273	
H	 8.71092	 9.31875	-2.30996	
H	 6.56634	10.51437	-2.29649	
H	 4.10569	10.44130	-1.71081	
H	 1.68589	 9.97889	-1.51630	
H	-0.61585	 9.09827	-1.71897	
H	-2.74643	 7.86937	-2.30863	
H	-3.94074	 5.72439	-2.32915	
H	-3.87069	 3.25734	-1.77117	
H	-3.40969	 0.83583	-1.59889	
H	-2.52729	-1.46217	-1.81956	
H	-1.29360	-3.58514	-2.42273	
H	 0.85149	-4.78004	-2.43728	
H	 3.31243	-4.71760	-1.85564	
H	 5.73084	-4.25919	-1.65802	
H	 8.02987	-3.37407	-1.85123	
H	10.15824	-2.13533	-2.42303	
H	11.35428	 0.00934	-2.40421	
H	11.28834	 2.46371	-1.79583	
H	10.82829	 4.88031	-1.57661	
H	 9.94486	 7.18294	-1.75194	
Mn	 3.71441	 2.81760	 2.80721	
111
charge=2, mult=6, Total Energy=-4577.96095 Ha
C	-4.40564	-2.76420	-0.09110	
C	-4.25539	-1.47734	 0.51152	
C	-5.13546	-0.44349	 0.06527	
C	-3.05790	-1.15305	 1.28171	
C	-4.84212	 0.90028	 0.39057	
C	-3.73260	 1.14840	 1.20275	
C	-2.77910	 0.18857	 1.57110	
C	-3.09000	 2.37757	 1.21870	
C	-3.51079	 3.44694	 0.42393	
C	-3.38671	-3.72850	 0.07916	
C	-2.30246	-3.39581	 0.89525	
C	-2.05213	-2.11873	 1.41616	
C	-1.76181	 2.13462	 1.59654	
C	 2.49433	 1.84906	 1.31846	
C	 0.54963	 2.85982	 1.48227	
C	 3.22531	-0.45926	 1.17702	
C	 2.68773	 3.17169	 0.89579	
C	 3.47136	 0.90521	 0.97652	
C	 1.46048	 3.80965	 0.99964	
C	 4.12003	-1.37449	 0.60428	
C	 3.66629	 3.58559	-0.01140	
C	 4.56740	 1.30752	 0.09950	
C	 5.12257	-1.04506	-0.31176	
C	 4.65017	 2.64617	-0.39455	
C	 5.38054	 0.32494	-0.54513	
C	-0.10722	-3.12850	 1.24798	
C	 1.22985	-3.38150	 0.91250	
C	-1.07504	-4.03275	 0.78825	
C	 1.53749	-4.48855	 0.01014	
C	 2.20736	-2.40557	 1.14664	
C	-0.84414	-5.04912	-0.14244	
C	 2.81622	-4.57857	-0.62220	
C	 3.47692	-2.60362	 0.58471	
C	 3.79098	-3.59128	-0.35240	
C	-0.81637	 3.13521	 1.33839	
C	-2.57146	 4.46137	 0.13014	
C	-1.22572	 4.32070	 0.59045	
C	 1.12328	 4.90774	 0.20411	
C	-0.24855	 5.19372	 0.02050	
C	 0.49334	-5.30952	-0.51712	
Mn	 0.25163	-0.15574	 1.85861	
N	-0.70239	-1.95170	 1.66915	
N	 2.05363	-1.09206	 1.54848	
N	 1.18296	 1.65125	 1.71114	
N	-1.56566	 0.78957	 1.84728	
C	-5.37169	 1.99865	-0.33899	
C	-4.70701	 3.26994	-0.32238	
C	-2.94000	 5.45423	-0.83537	
C	-0.59992	 6.19316	-0.94454	
C	 2.13582	 5.42931	-0.64538	
C	 3.40526	 4.76930	-0.75307	
C	 5.53342	 3.00322	-1.46507	
C	 6.26856	 0.66495	-1.61725	
C	 5.55256	-2.06751	-1.19991	
C	 4.88766	-3.33853	-1.22020	
C	 3.05823	-5.47504	-1.71382	
C	 0.71828	-6.21226	-1.60734	
C	-1.95578	-5.49529	-0.90684	
C	-3.22531	-4.83620	-0.79590	
C	-5.41671	-3.02554	-1.07248	
C	-6.15172	-0.68708	-0.91525	
C	-1.95479	 6.34714	-1.30844	
C	 6.37618	 2.01434	-2.01556	
C	 2.01805	-6.32551	-2.14508	
C	-6.31586	-1.99477	-1.42003	
C	 4.32786	 5.14371	-1.78174	
C	 5.39516	 4.28795	-2.07303	
C	 6.86327	-0.38621	-2.37906	
C	 6.48325	-1.72409	-2.23244	
C	 0.44349	 6.86358	-1.65232	
C	 1.78214	 6.46740	-1.56563	
C	-4.23502	 5.38532	-1.43393	
C	-5.09221	 4.29723	-1.24210	
C	-6.42661	 1.74833	-1.27396	
C	-6.83014	 0.42781	-1.49588	
C	-5.36093	-4.24727	-1.80970	
C	-4.26954	-5.11875	-1.73373	
C	-0.40742	-6.81813	-2.24369	
C	-1.72314	-6.43991	-1.95722	
C	 5.15010	-4.27244	-2.27302	
C	 4.27045	-5.34353	-2.45738	
C	-6.91926	 2.87027	-2.03959	
C	-6.28649	 4.07813	-2.02488	
C	 2.81294	 6.94967	-2.45545	
C	 4.01939	 6.32232	-2.55811	
C	 6.86825	-2.76476	-3.15757	
C	 6.23620	-3.97281	-3.17704	
C	-2.85767	-6.84288	-2.75557	
C	-4.06464	-6.21738	-2.64906	
H	 4.75547	 6.67145	-3.28651	
H	 2.58304	 7.80023	-3.10200	
H	 0.16531	 7.63439	-2.37588	
H	-2.22520	 7.09432	-2.05942	
H	-4.51149	 6.15578	-2.15853	
H	-6.64283	 4.88936	-2.66472	
H	-7.78253	 2.71394	-2.69134	
H	-7.61397	 0.23013	-2.23206	
H	-7.07665	-2.18221	-2.18269	
H	-6.14449	-4.44314	-2.54657	
H	-4.88654	-6.50066	-3.31137	
H	-2.71324	-7.62698	-3.50313	
H	-0.22377	-7.51507	-3.06593	
H	 2.19179	-6.99838	-2.98925	
H	 4.45102	-6.04084	-3.27991	
H	 6.50368	-4.71720	-3.93113	
H	 7.64249	-2.54154	-3.89588	
H	 7.54906	-0.11605	-3.18629	
H	 7.03700	 2.27603	-2.84630	
H	 6.08268	 4.55493	-2.87996	
H	 0.01310	-0.40855	 4.43079	
H	 0.53067	 0.15457	 4.39853	
111
charge=2, mult=6, Total Energy=-4577.92380 Ha
C	-0.89508	 0.26971	 0.69483	
C	-0.74771	 1.57906	 1.25815	
C	-1.55059	 2.60633	 0.66690	
C	 0.37351	 1.91059	 2.15603	
C	-1.24115	 3.95724	 0.91318	
C	-0.22920	 4.22450	 1.83453	
C	 0.56106	 3.27236	 2.46257	
C	 0.45214	 5.44909	 1.84531	
C	 0.15357	 6.46121	 0.93390	
C	 0.08553	-0.70966	 0.96232	
C	 1.12722	-0.36605	 1.82499	
C	 1.36823	 0.91039	 2.36894	
C	 1.67252	 5.27167	 2.48135	
C	 6.03683	 4.73698	 2.37521	
C	 4.10622	 5.82633	 2.41765	
C	 6.78615	 2.36673	 2.36604	
C	 6.27904	 6.02529	 1.86645	
C	 7.01392	 3.73902	 2.11303	
C	 5.06885	 6.70632	 1.88704	
C	 7.67392	 1.41407	 1.82782	
C	 7.31513	 6.37671	 1.00042	
C	 8.14981	 4.08280	 1.24771	
C	 8.69065	 1.70088	 0.92058	
C	 8.29345	 5.39939	 0.70815	
C	 8.97339	 3.06383	 0.66286	
C	 3.30864	-0.16139	 2.32578	
C	 4.67243	-0.46587	 2.07202	
C	 2.34227	-1.03845	 1.80354	
C	 4.98300	-1.60058	 1.19392	
C	 5.71658	 0.44544	 2.34771	
C	 2.59399	-2.09348	 0.92583	
C	 6.28691	-1.75613	 0.61628	
C	 6.99783	 0.19971	 1.81640	
C	 7.29535	-0.80262	 0.89626	
C	 2.73448	 6.15041	 2.19525	
C	 1.14177	 7.43747	 0.70702	
C	 2.43319	 7.28791	 1.30708	
C	 4.81996	 7.78314	 1.03462	
C	 3.47380	 8.10686	 0.76069	
C	 3.94178	-2.40689	 0.63684	
N	 2.70082	 1.01963	 2.71669	
N	 5.61731	 1.75539	 2.73025	
N	 4.71004	 4.63097	 2.76172	
N	 1.70909	 3.93884	 2.96883	
C	-1.66619	 5.02162	 0.07606	
C	-0.96904	 6.27254	 0.08611	
C	 0.87847	 8.40045	-0.32713	
C	 3.22461	 9.08815	-0.25550	
C	 5.89880	 8.25235	 0.23474	
C	 7.14504	 7.54964	 0.21823	
C	 9.24854	 5.70545	-0.31614	
C	 9.91475	 3.34907	-0.37879	
C	 9.11931	 0.64986	 0.06602	
C	 8.42117	-0.60178	 0.05343	
C	 6.54611	-2.69037	-0.43848	
C	 4.19073	-3.36533	-0.39940	
C	 1.51189	-2.55506	 0.13084	
C	 0.25887	-1.86403	 0.14884	
C	-1.85452	-0.02121	-0.33112	
C	-2.50248	 2.33680	-0.37583	
C	 1.91237	 9.26718	-0.73412	
C	10.08699	 4.68235	-0.80027	
C	 5.50494	-3.53199	-0.87829	
C	-2.69406	 1.00721	-0.80115	
C	 8.14594	 7.87675	-0.75270	
C	 9.19546	 6.98073	-0.95843	
C	10.51341	 2.26554	-1.09624	
C	10.09335	 0.94427	-0.94201	
C	 4.32938	 9.71893	-0.90291	
C	 5.64426	 9.28600	-0.72179	
C	-0.34785	 8.32783	-1.04783	
C	-1.24497	 7.25818	-0.90672	
C	-2.64353	 4.75019	-0.92634	
C	-3.08149	 3.42673	-1.08615	
C	-1.80599	-1.28459	-0.99442	
C	-0.74813	-2.17818	-0.81813	
C	 3.08236	-3.98298	-1.05665	
C	 1.76675	-3.56481	-0.85292	
C	 8.69045	-1.56960	-0.96757	
C	 7.78778	-2.61797	-1.14636	
C	-3.02288	 5.83032	-1.80248	
C	-2.35746	 7.02366	-1.79313	
C	 6.74589	 9.72241	-1.54805	
C	 7.93307	 9.05329	-1.56306	
C	10.48171	-0.13181	-1.82713	
C	 9.81774	-1.32165	-1.83927	
C	 0.65832	-3.99165	-1.67504	
C	-0.53528	-3.33419	-1.65797	
H	 8.72844	 9.36456	-2.24486	
H	 6.58665	10.57044	-2.21881	
H	 4.11885	10.48171	-1.65721	
H	 1.72220	 9.99934	-1.52338	
H	-0.53453	 9.07473	-1.82416	
H	-2.62627	 7.80434	-2.50888	
H	-3.82342	 5.65716	-2.52592	
H	-3.81062	 3.20199	-1.86927	
H	-3.41251	 0.79444	-1.59717	
H	-2.56040	-1.49689	-1.75650	
H	-1.33685	-3.63674	-2.33634	
H	 0.81562	-4.82231	-2.36774	
H	 3.29004	-4.72646	-1.83088	
H	 5.69425	-4.24226	-1.68775	
H	 7.97099	-3.34764	-1.93967	
H	10.09267	-2.09328	-2.56280	
H	11.28881	 0.05052	-2.54130	
H	11.23802	 2.50552	-1.87889	
H	10.79783	 4.90509	-1.60064	
H	 9.94325	 7.20543	-1.72362	
H	 1.91859	 3.81311	 3.96661	
H	 3.85791	 2.61457	 4.48684	
Mn	 3.81785	 2.75877	 2.89908	
111
charge=2, mult=6, Total Energy=-4578.01654 Ha
C	-0.89113	 0.26349	 0.66219	
C	-0.73878	 1.56612	 1.24154	
C	-1.53694	 2.60202	 0.66258	
C	 0.38113	 1.88305	 2.15135	
C	-1.21748	 3.94928	 0.92120	
C	-0.18893	 4.20330	 1.82883	
C	 0.59397	 3.24529	 2.45247	
C	 0.48970	 5.43103	 1.85088	
C	 0.16422	 6.45578	 0.95917	
C	 0.08041	-0.72915	 0.92327	
C	 1.10578	-0.41236	 1.81201	
C	 1.34346	 0.85603	 2.37823	
C	 1.70270	 5.26503	 2.50028	
C	 6.13331	 4.80136	 2.44535	
C	 4.12344	 5.93905	 2.48700	
C	 6.78626	 2.38224	 2.40789	
C	 6.29394	 6.02679	 1.82214	
C	 7.04632	 3.76228	 2.16410	
C	 5.07146	 6.71484	 1.84142	
C	 7.65508	 1.43017	 1.83835	
C	 7.30928	 6.35816	 0.92461	
C	 8.16643	 4.08540	 1.25632	
C	 8.68959	 1.70363	 0.94577	
C	 8.29584	 5.38493	 0.67364	
C	 8.98827	 3.05988	 0.68291	
C	 3.28298	-0.20869	 2.33879	
C	 4.65641	-0.46972	 2.08076	
C	 2.32329	-1.08247	 1.79278	
C	 4.97551	-1.59597	 1.18719	
C	 5.69495	 0.45861	 2.36267	
C	 2.58838	-2.11029	 0.89150	
C	 6.28271	-1.74753	 0.61952	
C	 6.97048	 0.21991	 1.81561	
C	 7.28183	-0.78864	 0.90681	
C	 2.75143	 6.17909	 2.23150	
C	 1.13914	 7.44327	 0.72608	
C	 2.43679	 7.29831	 1.31110	
C	 4.81539	 7.76483	 0.95694	
C	 3.46832	 8.09840	 0.72533	
C	 3.94263	-2.40629	 0.61207	
Mn	 3.77523	 2.69656	 2.92930	
N	 2.66168	 0.94962	 2.75106	
N	 5.62007	 1.76655	 2.78967	
N	 4.79485	 4.76631	 2.97950	
N	 1.74118	 3.91857	 2.99197	
C	-1.66589	 5.02815	 0.11551	
C	-0.97789	 6.27634	 0.13497	
C	 0.85602	 8.41614	-0.29731	
C	 3.20224	 9.07829	-0.29605	
C	 5.88455	 8.21397	 0.13780	
C	 7.12582	 7.51368	 0.12135	
C	 9.25610	 5.67741	-0.35762	
C	 9.94236	 3.33393	-0.35320	
C	 9.13132	 0.64125	 0.10889	
C	 8.42986	-0.60072	 0.08984	
C	 6.55794	-2.68876	-0.42741	
C	 4.20480	-3.35377	-0.43224	
C	 1.51426	-2.55511	 0.07346	
C	 0.26483	-1.86672	 0.08897	
C	-1.84471	-0.00663	-0.37532	
C	-2.50180	 2.34536	-0.37367	
C	 1.88104	 9.27343	-0.72950	
C	10.11206	 4.65646	-0.80086	
C	 5.52418	-3.52349	-0.88750	
C	-2.68689	 1.02775	-0.82188	
C	 8.12750	 7.82836	-0.85196	
C	 9.18449	 6.93872	-1.02869	
C	10.55875	 2.23769	-1.03838	
C	10.13564	 0.92298	-0.87592	
C	 4.30549	 9.68575	-0.97191	
C	 5.61748	 9.24298	-0.82079	
C	-0.40018	 8.35527	-0.97660	
C	-1.28574	 7.29081	-0.82692	
C	-2.67687	 4.76827	-0.86463	
C	-3.10496	 3.45513	-1.04512	
C	-1.78809	-1.26268	-1.06149	
C	-0.73640	-2.15734	-0.89640	
C	 3.10010	-3.96343	-1.11236	
C	 1.78602	-3.54926	-0.92546	
C	 8.72138	-1.58616	-0.91203	
C	 7.81987	-2.62686	-1.10445	
C	-3.09516	 5.87863	-1.69280	
C	-2.43791	 7.07148	-1.67439	
C	 6.71629	 9.66353	-1.66327	
C	 7.90275	 8.99458	-1.67834	
C	10.54696	-0.16876	-1.73353	
C	 9.87855	-1.35450	-1.75064	
C	 0.68133	-3.96081	-1.76601	
C	-0.51061	-3.30343	-1.75195	
H	 8.69353	 9.30063	-2.36793	
H	 6.55556	10.50515	-2.34187	
H	 4.08618	10.44469	-1.72782	
H	 1.67576	10.00272	-1.51733	
H	-0.60843	 9.11506	-1.73470	
H	-2.74046	 7.87231	-2.35383	
H	-3.92450	 5.72309	-2.38757	
H	-3.85028	 3.24234	-1.81639	
H	-3.40289	 0.82890	-1.62367	
H	-2.53667	-1.45849	-1.83392	
H	-1.30480	-3.59730	-2.44307	
H	 0.84353	-4.78218	-2.46887	
H	 3.32090	-4.69621	-1.89326	
H	 5.72493	-4.22832	-1.69886	
H	 8.01777	-3.36364	-1.88769	
H	10.17278	-2.13752	-2.45424	
H	11.37701	 0.00044	-2.42441	
H	11.29918	 2.46709	-1.80942	
H	10.82805	 4.86484	-1.60021	
H	 9.93344	 7.15264	-1.79606	
H	 1.84568	 3.83216	 4.01164	
H	 4.76850	 4.67573	 4.00539	
111
charge=2, mult=6, Total Energy=-4578.02257 Ha
C	-0.91269	 0.25598	 0.69287	
C	-0.76029	 1.56909	 1.24360	
C	-1.55301	 2.59946	 0.64505	
C	 0.36179	 1.89846	 2.14070	
C	-1.23737	 3.95129	 0.89124	
C	-0.22121	 4.21640	 1.81062	
C	 0.56736	 3.25935	 2.43248	
C	 0.46239	 5.43947	 1.81953	
C	 0.16098	 6.45412	 0.90957	
C	 0.05627	-0.73239	 0.98066	
C	 1.09042	-0.39607	 1.85486	
C	 1.33916	 0.88825	 2.37422	
C	 1.68627	 5.26304	 2.44837	
C	 6.03872	 4.77834	 2.40749	
C	 4.11017	 5.85376	 2.41167	
C	 6.81220	 2.40738	 2.43766	
C	 6.29052	 6.07156	 1.91238	
C	 7.01762	 3.77231	 2.16501	
C	 5.07579	 6.74866	 1.91479	
C	 7.60336	 1.46015	 1.80449	
C	 7.32833	 6.42187	 1.04841	
C	 8.14350	 4.11607	 1.27837	
C	 8.62277	 1.73974	 0.89286	
C	 8.29797	 5.43767	 0.74863	
C	 8.93917	 3.09518	 0.66809	
C	 3.26869	-0.18649	 2.36856	
C	 4.64122	-0.48311	 2.12678	
C	 2.30556	-1.07255	 1.85080	
C	 4.94767	-1.60855	 1.22494	
C	 5.69368	 0.40335	 2.41989	
C	 2.56000	-2.12601	 0.97216	
C	 6.23854	-1.73995	 0.62091	
C	 6.91993	 0.23689	 1.79262	
C	 7.22459	-0.76312	 0.86786	
C	 2.73880	 6.15469	 2.17185	
C	 1.14725	 7.43534	 0.68162	
C	 2.43579	 7.29465	 1.28797	
C	 4.82463	 7.81643	 1.05292	
C	 3.47662	 8.12275	 0.75720	
C	 3.90901	-2.42769	 0.67657	
N	 2.66877	 1.00449	 2.72398	
N	 5.64352	 1.74153	 2.91291	
N	 4.70718	 4.65624	 2.74560	
N	 1.73502	 3.91700	 2.92072	
C	-1.66016	 5.01775	 0.05546	
C	-0.96359	 6.26454	 0.06472	
C	 0.88681	 8.39863	-0.35376	
C	 3.22742	 9.09899	-0.26532	
C	 5.91128	 8.29007	 0.26508	
C	 7.15649	 7.59633	 0.26281	
C	 9.25582	 5.74112	-0.27671	
C	 9.89210	 3.38268	-0.36973	
C	 9.04894	 0.68628	 0.04264	
C	 8.35227	-0.56037	 0.03010	
C	 6.50278	-2.68625	-0.42914	
C	 4.16217	-3.38720	-0.36085	
C	 1.47666	-2.58702	 0.17221	
C	 0.23135	-1.89368	 0.17638	
C	-1.86637	-0.03120	-0.34105	
C	-2.50189	 2.32826	-0.40082	
C	 1.92026	 9.26510	-0.75383	
C	10.08404	 4.71780	-0.76874	
C	 5.47092	-3.54590	-0.84710	
C	-2.69261	 0.99947	-0.82049	
C	 8.16877	 7.92314	-0.70180	
C	 9.21230	 7.02862	-0.90503	
C	10.47462	 2.29388	-1.09003	
C	10.03912	 0.97659	-0.94954	
C	 4.34290	 9.74134	-0.89565	
C	 5.65344	 9.32432	-0.69731	
C	-0.34853	 8.32240	-1.06965	
C	-1.24050	 7.26019	-0.92575	
C	-2.64631	 4.74275	-0.94501	
C	-3.08137	 3.42783	-1.10718	
C	-1.82013	-1.30805	-0.99023	
C	-0.77690	-2.20512	-0.79759	
C	 3.04957	-4.01885	-1.00639	
C	 1.73840	-3.60503	-0.80638	
C	 8.63282	-1.54018	-0.97488	
C	 7.74074	-2.59915	-1.13920	
C	-3.03353	 5.83661	-1.80949	
C	-2.36942	 7.02631	-1.80019	
C	 6.77100	 9.77271	-1.50168	
C	 7.95968	 9.11041	-1.50393	
C	10.42980	-0.10388	-1.82921	
C	 9.76524	-1.29332	-1.84117	
C	 0.62482	-4.03987	-1.62339	
C	-0.56411	-3.37822	-1.61920	
H	 8.76411	 9.43280	-2.17009	
H	 6.61993	10.62705	-2.16664	
H	 4.13551	10.50212	-1.65305	
H	 1.73368	 9.99027	-1.55037	
H	-0.53730	 9.06968	-1.84526	
H	-2.64914	 7.81272	-2.50580	
H	-3.84461	 5.67042	-2.52312	
H	-3.81109	 3.20498	-1.89045	
H	-3.40173	 0.78787	-1.62515	
H	-2.56992	-1.52109	-1.75689	
H	-1.36551	-3.68902	-2.29443	
H	 0.77954	-4.88212	-2.30280	
H	 3.26018	-4.76637	-1.77600	
H	 5.66033	-4.25822	-1.65448	
H	 7.93192	-3.33393	-1.92608	
H	10.04742	-2.06879	-2.55780	
H	11.24383	 0.07325	-2.53683	
H	11.20747	 2.52841	-1.86689	
H	10.79631	 4.94142	-1.56734	
H	 9.96546	 7.25422	-1.66475	
H	 1.98574	 3.76955	 3.90541	
H	 5.38941	 1.87423	 3.89882	
Mn	 3.68971	 2.83358	 2.29042	
109
charge=2, mult=6, Total Energy=-4576.79415 Ha
C	-0.89323	 0.26101	 0.67744	
C	-0.73940	 1.56634	 1.23809	
C	-1.55898	 2.60593	 0.69987	
C	 0.42012	 1.88726	 2.06600	
C	-1.24602	 3.95257	 0.99289	
C	-0.17779	 4.20068	 1.85868	
C	 0.72385	 3.23066	 2.31872	
C	 0.49714	 5.41219	 1.86950	
C	 0.15315	 6.46319	 1.01526	
C	 0.08282	-0.72481	 0.94775	
C	 1.12573	-0.39097	 1.81604	
C	 1.38445	 0.89907	 2.30058	
C	 1.79292	 5.14909	 2.33526	
C	 6.04158	 4.74169	 2.32656	
C	 4.12326	 5.81108	 2.33812	
C	 6.70494	 2.41070	 2.30795	
C	 6.29972	 6.04141	 1.86862	
C	 7.00669	 3.75859	 2.07587	
C	 5.08834	 6.71670	 1.87613	
C	 7.60498	 1.44989	 1.82581	
C	 7.34110	 6.39246	 1.00569	
C	 8.16436	 4.09604	 1.25201	
C	 8.67034	 1.71504	 0.96117	
C	 8.31643	 5.41179	 0.71501	
C	 8.98309	 3.06703	 0.69309	
C	 3.30317	-0.17017	 2.28883	
C	 4.64890	-0.47003	 2.04119	
C	 2.33731	-1.06605	 1.80844	
C	 4.97699	-1.62015	 1.20258	
C	 5.63548	 0.49205	 2.29217	
C	 2.59301	-2.12398	 0.93201	
C	 6.28679	-1.76764	 0.65010	
C	 6.92962	 0.23844	 1.81544	
C	 7.27063	-0.79490	 0.93871	
C	 2.77759	 6.11656	 2.10112	
C	 1.13579	 7.44192	 0.74307	
C	 2.44724	 7.28353	 1.28809	
C	 4.83071	 7.79229	 1.02221	
C	 3.48097	 8.10807	 0.74652	
C	 3.94207	-2.43389	 0.64691	
N	 2.72155	 1.03872	 2.62724	
N	 5.49332	 1.82587	 2.63050	
N	 4.70437	 4.59490	 2.64812	
N	 1.93742	 3.80865	 2.64481	
C	-1.70020	 5.03681	 0.19450	
C	-1.00159	 6.28999	 0.20559	
C	 0.85340	 8.40745	-0.27757	
C	 3.21626	 9.07896	-0.27369	
C	 5.90608	 8.25283	 0.21568	
C	 7.15903	 7.55381	 0.20733	
C	 9.27033	 5.70258	-0.31422	
C	 9.94242	 3.34037	-0.33586	
C	 9.12170	 0.64693	 0.13988	
C	 8.42270	-0.60581	 0.12853	
C	 6.56617	-2.71228	-0.39085	
C	 4.20420	-3.38421	-0.39327	
C	 1.51609	-2.56881	 0.11853	
C	 0.26308	-1.87017	 0.12631	
C	-1.84943	-0.00983	-0.35517	
C	-2.52088	 2.35256	-0.33172	
C	 1.89008	 9.25547	-0.72271	
C	10.11373	 4.66986	-0.77666	
C	 5.52876	-3.55162	-0.84972	
C	-2.69338	 1.03149	-0.79673	
C	 8.14998	 7.86244	-0.77872	
C	 9.20548	 6.96647	-0.97612	
C	10.54912	 2.24407	-1.02073	
C	10.12185	 0.92378	-0.84670	
C	 4.31857	 9.69308	-0.94246	
C	 5.63755	 9.26404	-0.76180	
C	-0.40532	 8.35007	-0.95000	
C	-1.30235	 7.29199	-0.77185	
C	-2.70277	 4.77891	-0.79461	
C	-3.12951	 3.46191	-0.99377	
C	-1.78624	-1.26071	-1.04129	
C	-0.72993	-2.15972	-0.86371	
C	 3.10087	-3.98530	-1.07174	
C	 1.78247	-3.56023	-0.87962	
C	 8.72031	-1.58791	-0.86978	
C	 7.82238	-2.64168	-1.06637	
C	-3.11525	 5.88273	-1.63016	
C	-2.45168	 7.07395	-1.61924	
C	 6.73214	 9.68302	-1.60624	
C	 7.92305	 9.01876	-1.61419	
C	10.53111	-0.16297	-1.70580	
C	 9.86678	-1.35372	-1.71666	
C	 0.68657	-3.96275	-1.73021	
C	-0.50450	-3.29904	-1.72252	
H	 8.71060	 9.31807	-2.31022	
H	 6.56593	10.51375	-2.29675	
H	 4.10581	10.44191	-1.71017	
H	 1.68553	 9.98011	-1.51554	
H	-0.61627	 9.09872	-1.71833	
H	-2.74574	 7.86906	-2.30890	
H	-3.94011	 5.72398	-2.32941	
H	-3.87129	 3.25745	-1.77053	
H	-3.41089	 0.83548	-1.59817	
H	-2.52772	-1.46258	-1.81896	
H	-1.29331	-3.58450	-2.42294	
H	 0.85186	-4.77944	-2.43750	
H	 3.31230	-4.71816	-1.85507	
H	 5.73118	-4.26035	-1.65736	
H	 8.03029	-3.37450	-1.85064	
H	10.15763	-2.13504	-2.42322	
H	11.35373	 0.00970	-2.40439	
H	11.28895	 2.46356	-1.79520	
H	10.82949	 4.88065	-1.57590	
H	 9.94529	 7.18334	-1.75133	
Mn	 3.71439	 2.81757	 2.80500	
110
charge=0, mult=1, Total Energy=-3427.54201 Ha
C	-0.97526	 0.25134	 0.72765	
C	-0.83346	 1.55147	 1.30995	
C	-1.63714	 2.59468	 0.74563	
C	 0.30240	 1.86142	 2.18945	
C	-1.30683	 3.94781	 1.00412	
C	-0.24948	 4.20091	 1.87952	
C	 0.57337	 3.21737	 2.43001	
C	 0.48181	 5.38530	 1.84421	
C	 0.16245	 6.41136	 0.95462	
C	 0.02475	-0.72622	 0.97209	
C	 1.05713	-0.40273	 1.84862	
C	 1.29026	 0.87294	 2.41722	
C	 1.75779	 5.13177	 2.37459	
C	 6.17682	 4.80987	 2.44102	
C	 4.16267	 5.81531	 2.38028	
C	 6.79880	 2.43849	 2.42580	
C	 6.36063	 6.07903	 1.89052	
C	 7.12054	 3.79906	 2.20115	
C	 5.11594	 6.70194	 1.85220	
C	 7.66914	 1.47650	 1.85809	
C	 7.39539	 6.42068	 1.01817	
C	 8.25187	 4.13342	 1.32452	
C	 8.71967	 1.74504	 0.98460	
C	 8.38860	 5.44377	 0.76147	
C	 9.05734	 3.10260	 0.74301	
C	 3.23607	-0.09095	 2.33471	
C	 4.61136	-0.33740	 2.05797	
C	 2.29506	-1.01882	 1.79739	
C	 4.93717	-1.47987	 1.16382	
C	 5.65051	 0.59567	 2.33811	
C	 2.55976	-2.03727	 0.89053	
C	 6.24346	-1.65036	 0.59936	
C	 6.94006	 0.30174	 1.80354	
C	 7.25258	-0.70264	 0.89609	
C	 2.79574	 6.05412	 2.11032	
C	 1.16364	 7.36681	 0.67328	
C	 2.47137	 7.20015	 1.23243	
C	 4.85064	 7.74366	 0.96295	
C	 3.49757	 8.03032	 0.67770	
C	 3.91728	-2.31204	 0.59694	
N	 2.59710	 1.04044	 2.76843	
N	 5.59811	 1.89372	 2.77334	
N	 4.85585	 4.69900	 2.81522	
N	 1.75459	 3.81714	 2.80638	
C	-1.73181	 5.02054	 0.17911	
C	-1.00612	 6.25015	 0.16239	
C	 0.88138	 8.33632	-0.34919	
C	 3.23084	 9.00432	-0.34462	
C	 5.93162	 8.22220	 0.17451	
C	 7.19521	 7.55768	 0.19408	
C	 9.34152	 5.72977	-0.27424	
C	10.01128	 3.37538	-0.29081	
C	 9.14612	 0.68845	 0.13650	
C	 8.41883	-0.53620	 0.10037	
C	 6.52664	-2.60413	-0.43338	
C	 4.18066	-3.27152	-0.43566	
C	 1.48232	-2.50880	 0.09183	
C	 0.21980	-1.84921	 0.12457	
C	-1.92723	-0.01768	-0.30895	
C	-2.59528	 2.33739	-0.29274	
C	 1.91128	 9.18293	-0.79277	
C	10.18731	 4.70163	-0.72773	
C	 5.49808	-3.44410	-0.89057	
C	-2.77293	 1.01847	-0.74751	
C	 8.20217	 7.87176	-0.78036	
C	 9.26639	 6.99364	-0.94917	
C	10.61245	 2.27149	-0.98625	
C	10.16735	 0.96447	-0.83641	
C	 4.33827	 9.63559	-0.99921	
C	 5.65435	 9.23051	-0.80820	
C	-0.39051	 8.29095	-1.00798	
C	-1.29751	 7.25425	-0.82041	
C	-2.75079	 4.75864	-0.79834	
C	-3.19424	 3.45218	-0.96871	
C	-1.85615	-1.27270	-1.00452	
C	-0.79112	-2.15080	-0.85148	
C	 3.07475	-3.90182	-1.10162	
C	 1.75970	-3.50462	-0.90623	
C	 8.70922	-1.52813	-0.89778	
C	 7.80024	-2.55742	-1.09653	
C	-3.15236	 5.86791	-1.63948	
C	-2.46889	 7.04531	-1.64748	
C	 6.76295	 9.66966	-1.63169	
C	 7.96331	 9.02744	-1.62087	
C	10.56839	-0.13366	-1.69366	
C	 9.88255	-1.30927	-1.72028	
C	 0.64866	-3.93520	-1.73178	
C	-0.55287	-3.29576	-1.70810	
H	 8.75677	 9.34414	-2.30314	
H	 6.59621	10.50065	-2.32237	
H	 4.11933	10.38196	-1.76789	
H	 1.70767	 9.90514	-1.58787	
H	-0.59455	 9.04127	-1.77689	
H	-2.76215	 7.84047	-2.33814	
H	-3.99142	 5.72081	-2.32487	
H	-3.93993	 3.24228	-1.74068	
H	-3.48255	 0.82334	-1.55625	
H	-2.60557	-1.47492	-1.77487	
H	-1.34842	-3.60565	-2.39117	
H	 0.81389	-4.75738	-2.43344	
H	 3.29948	-4.63866	-1.87785	
H	 5.70141	-4.15670	-1.69456	
H	 7.99884	-3.30135	-1.87309	
H	10.17590	-2.09492	-2.42187	
H	11.40920	 0.02180	-2.37514	
H	11.35849	 2.49461	-1.75412	
H	10.89561	 4.90923	-1.53451	
H	10.01269	 7.20781	-1.71934	
H	 2.53597	 3.22160	 3.08365	
H	 4.50451	 3.78286	 3.09705	
110
charge=0, mult=1, Total Energy=-3427.55421 Ha
C	-0.90419	 0.27080	 0.66613	
C	-0.74605	 1.57194	 1.24213	
C	-1.56034	 2.60998	 0.68475	
C	 0.39599	 1.88197	 2.12262	
C	-1.25216	 3.96197	 0.96603	
C	-0.20277	 4.21438	 1.85028	
C	 0.65544	 3.24068	 2.37960	
C	 0.47252	 5.43053	 1.86289	
C	 0.14154	 6.46852	 0.99109	
C	 0.06849	-0.72434	 0.93458	
C	 1.08795	-0.41203	 1.82875	
C	 1.35636	 0.87015	 2.37530	
C	 1.74752	 5.20751	 2.39988	
C	 6.02318	 4.79816	 2.41505	
C	 4.13132	 5.85594	 2.42208	
C	 6.72409	 2.42775	 2.38510	
C	 6.29362	 6.08863	 1.88936	
C	 6.98452	 3.79031	 2.15039	
C	 5.08553	 6.76409	 1.89394	
C	 7.58444	 1.46237	 1.84404	
C	 7.31642	 6.41470	 1.00399	
C	 8.13002	 4.11398	 1.27931	
C	 8.63734	 1.72852	 0.96800	
C	 8.29026	 5.42388	 0.72404	
C	 8.94666	 3.08474	 0.70919	
C	 3.24825	-0.18774	 2.37319	
C	 4.61258	-0.47450	 2.11651	
C	 2.29605	-1.08754	 1.82745	
C	 4.94616	-1.60720	 1.23320	
C	 5.63200	 0.46080	 2.37027	
C	 2.56315	-2.11833	 0.93151	
C	 6.25521	-1.75197	 0.67008	
C	 6.90911	 0.24620	 1.83485	
C	 7.24335	-0.77792	 0.94803	
C	 2.76794	 6.14657	 2.16456	
C	 1.13070	 7.44675	 0.73225	
C	 2.43766	 7.29292	 1.29779	
C	 4.82179	 7.80862	 1.01306	
C	 3.46588	 8.11855	 0.74050	
C	 3.92008	-2.42399	 0.65922	
N	 2.66341	 0.98627	 2.75872	
N	 5.57221	 1.77736	 2.77703	
N	 4.71481	 4.67629	 2.79212	
N	 1.80558	 3.88482	 2.78657	
C	-1.70293	 5.04415	 0.16615	
C	-1.00850	 6.29264	 0.17843	
C	 0.84911	 8.41314	-0.29172	
C	 3.20050	 9.08478	-0.28497	
C	 5.89395	 8.26394	 0.19788	
C	 7.13767	 7.56908	 0.19355	
C	 9.24756	 5.70837	-0.30474	
C	 9.91296	 3.35543	-0.31781	
C	 9.09108	 0.65903	 0.15285	
C	 8.39647	-0.58935	 0.14265	
C	 6.54064	-2.70199	-0.36804	
C	 4.18937	-3.37402	-0.38028	
C	 1.49407	-2.56097	 0.10537	
C	 0.25033	-1.86609	 0.10711	
C	-1.85749	 0.00234	-0.37062	
C	-2.52254	 2.35536	-0.35017	
C	 1.87996	 9.26213	-0.73327	
C	10.09102	 4.67917	-0.75826	
C	 5.51155	-3.54411	-0.82656	
C	-2.69898	 1.03856	-0.81162	
C	 8.14259	 7.87267	-0.78810	
C	 9.19032	 6.98005	-0.97072	
C	10.52879	 2.25071	-0.99331	
C	10.10544	 0.93739	-0.82415	
C	 4.30958	 9.70569	-0.95445	
C	 5.62014	 9.28148	-0.77967	
C	-0.41640	 8.35631	-0.96374	
C	-1.30924	 7.30427	-0.79469	
C	-2.71325	 4.78107	-0.81922	
C	-3.13568	 3.47053	-1.01084	
C	-1.79786	-1.25898	-1.05581	
C	-0.75088	-2.15443	-0.88293	
C	 3.08285	-3.98454	-1.06337	
C	 1.77161	-3.56319	-0.88684	
C	 8.70094	-1.58549	-0.84514	
C	 7.80861	-2.63450	-1.03439	
C	-3.13196	 5.89552	-1.64539	
C	-2.47010	 7.08506	-1.63379	
C	 6.72832	 9.70386	-1.61329	
C	 7.91690	 9.04012	-1.61714	
C	10.52726	-0.16394	-1.66622	
C	 9.86511	-1.35334	-1.67612	
C	 0.66657	-3.97268	-1.73097	
C	-0.52203	-3.30900	-1.72899	
H	 8.70984	 9.34758	-2.30431	
H	 6.57077	10.54178	-2.29784	
H	 4.09035	10.45429	-1.72093	
H	 1.67661	 9.98047	-1.53215	
H	-0.62334	 9.10923	-1.72940	
H	-2.77339	 7.88394	-2.31581	
H	-3.96474	 5.74238	-2.33708	
H	-3.87884	 3.26093	-1.78529	
H	-3.41095	 0.84503	-1.61859	
H	-2.54336	-1.45553	-1.83139	
H	-1.31241	-3.60589	-2.42371	
H	 0.82670	-4.80000	-2.42772	
H	 3.30503	-4.72099	-1.84070	
H	 5.71793	-4.24983	-1.63584	
H	 8.01843	-3.37507	-1.81122	
H	10.17090	-2.14145	-2.36945	
H	11.36283	 0.00002	-2.35204	
H	11.27512	 2.47245	-1.76130	
H	10.80607	 4.88506	-1.55943	
H	 9.93875	 7.18856	-1.74033	
H	 2.66121	 3.41087	 3.07120	
H	 4.71525	 2.24672	 3.06524	
108
charge=0, mult=1, Total Energy=-3426.20566 Ha
C	-0.88302	 0.26444	 0.66761	
C	-0.71105	 1.56489	 1.23900	
C	-1.52472	 2.60239	 0.67758	
C	 0.43729	 1.86758	 2.12359	
C	-1.22374	 3.96692	 0.96206	
C	-0.19984	 4.22891	 1.85501	
C	 0.72683	 3.26878	 2.39061	
C	 0.45425	 5.44267	 1.88501	
C	 0.13895	 6.46752	 1.00123	
C	 0.07890	-0.73823	 0.93266	
C	 1.09584	-0.43292	 1.82906	
C	 1.35352	 0.85125	 2.39102	
C	 1.74524	 5.17983	 2.42823	
C	 6.07250	 4.78812	 2.41889	
C	 4.16148	 5.80712	 2.40945	
C	 6.70155	 2.37194	 2.37707	
C	 6.32973	 6.08375	 1.88372	
C	 6.98962	 3.77776	 2.13344	
C	 5.11596	 6.73842	 1.87225	
C	 7.62605	 1.42253	 1.81946	
C	 7.34491	 6.40662	 0.99166	
C	 8.13594	 4.09789	 1.25258	
C	 8.64762	 1.70180	 0.92891	
C	 8.30616	 5.40909	 0.70533	
C	 8.94842	 3.07143	 0.66989	
C	 3.26511	-0.16711	 2.35813	
C	 4.66868	-0.45332	 2.09814	
C	 2.30985	-1.08666	 1.80188	
C	 4.97885	-1.59167	 1.20301	
C	 5.68289	 0.46039	 2.38226	
C	 2.57941	-2.10068	 0.89987	
C	 6.28400	-1.75748	 0.64018	
C	 6.97186	 0.20846	 1.82840	
C	 7.28464	-0.79874	 0.92375	
C	 2.75796	 6.09916	 2.15932	
C	 1.13867	 7.43188	 0.73353	
C	 2.44536	 7.25539	 1.28917	
C	 4.84430	 7.77007	 0.99109	
C	 3.47683	 8.07390	 0.72397	
C	 3.94619	-2.39903	 0.62392	
N	 2.68988	 0.95194	 2.78259	
N	 5.57880	 1.79271	 2.78593	
N	 4.73627	 4.67827	 2.80686	
N	 1.85186	 3.83980	 2.80396	
C	-1.68701	 5.04254	 0.15788	
C	-1.00273	 6.29030	 0.17355	
C	 0.85936	 8.39770	-0.28971	
C	 3.21660	 9.04516	-0.29112	
C	 5.91115	 8.23993	 0.17919	
C	 7.15878	 7.55527	 0.17554	
C	 9.26056	 5.69700	-0.32622	
C	 9.90837	 3.34023	-0.35375	
C	 9.10867	 0.64197	 0.10295	
C	 8.42411	-0.60564	 0.09642	
C	 6.56067	-2.70304	-0.40258	
C	 4.20389	-3.35036	-0.41062	
C	 1.51078	-2.55505	 0.08147	
C	 0.26307	-1.87075	 0.09397	
C	-1.83999	-0.00365	-0.36693	
C	-2.48728	 2.35328	-0.34858	
C	 1.89068	 9.23320	-0.73559	
C	10.09135	 4.66965	-0.78961	
C	 5.52849	-3.52984	-0.86206	
C	-2.67161	 1.03235	-0.80891	
C	 8.16175	 7.86559	-0.80595	
C	 9.20758	 6.97305	-0.98883	
C	10.53049	 2.24213	-1.04179	
C	10.11679	 0.92854	-0.88011	
C	 4.32060	 9.67460	-0.96308	
C	 5.63281	 9.25894	-0.79496	
C	-0.41124	 8.35206	-0.96328	
C	-1.30492	 7.30401	-0.79949	
C	-2.69742	 4.77471	-0.82804	
C	-3.11115	 3.46434	-1.01404	
C	-1.78872	-1.26667	-1.05402	
C	-0.74219	-2.16220	-0.89105	
C	 3.09864	-3.96672	-1.09235	
C	 1.78685	-3.55470	-0.91313	
C	 8.72369	-1.60016	-0.89691	
C	 7.82927	-2.64449	-1.07874	
C	-3.12318	 5.89019	-1.65055	
C	-2.46678	 7.08243	-1.63772	
C	 6.73938	 9.69145	-1.62596	
C	 7.93142	 9.03457	-1.63184	
C	10.54006	-0.17073	-1.72537	
C	 9.88324	-1.36277	-1.73396	
C	 0.67863	-3.97109	-1.75007	
C	-0.51356	-3.31463	-1.74027	
H	 8.72357	 9.34823	-2.31694	
H	 6.57744	10.53149	-2.30675	
H	 4.09226	10.42597	-1.72390	
H	 1.69195	 9.95643	-1.53121	
H	-0.61293	 9.11135	-1.72396	
H	-2.77493	 7.88190	-2.31679	
H	-3.95726	 5.73553	-2.34030	
H	-3.85570	 3.24409	-1.78391	
H	-3.38800	 0.84216	-1.61277	
H	-2.54133	-1.45973	-1.82354	
H	-1.30716	-3.61489	-2.42970	
H	 0.83930	-4.79743	-2.44772	
H	 3.32551	-4.70267	-1.86853	
H	 5.72527	-4.23751	-1.67203	
H	 8.02850	-3.38864	-1.85488	
H	10.18908	-2.14902	-2.42931	
H	11.37228	-0.00275	-2.41424	
H	11.27312	 2.47704	-1.80916	
H	10.80578	 4.87495	-1.59150	
H	 9.95833	 7.18090	-1.75630	
110
charge=-2, mult=1, Total Energy=-3427.79579 Ha
C	-0.81011	 0.31344	 0.60909	
C	-0.64630	 1.62071	 1.18307	
C	-1.48486	 2.65497	 0.64387	
C	 0.49199	 1.93556	 2.06431	
C	-1.20568	 3.99696	 0.95011	
C	-0.16004	 4.25267	 1.83681	
C	 0.72785	 3.29347	 2.35425	
C	 0.46021	 5.50127	 1.89659	
C	 0.11453	 6.55097	 1.04239	
C	 0.14413	-0.69085	 0.89213	
C	 1.16651	-0.37785	 1.79568	
C	 1.41790	 0.88608	 2.32915	
C	 1.72633	 5.31442	 2.45166	
C	 5.95034	 4.77903	 2.36442	
C	 4.10394	 5.93491	 2.45451	
C	 6.64737	 2.35904	 2.35668	
C	 6.24591	 6.06151	 1.84592	
C	 6.89698	 3.73020	 2.08672	
C	 5.06245	 6.79857	 1.90026	
C	 7.57676	 1.42276	 1.81871	
C	 7.25681	 6.38005	 0.94175	
C	 8.04017	 4.06105	 1.20836	
C	 8.61729	 1.69395	 0.93307	
C	 8.21142	 5.37425	 0.64584	
C	 8.89186	 3.04138	 0.65022	
C	 3.33127	-0.30552	 2.39528	
C	 4.69999	-0.58360	 2.17054	
C	 2.35480	-1.12056	 1.83977	
C	 5.01525	-1.70123	 1.28662	
C	 5.67738	 0.41108	 2.41350	
C	 2.61597	-2.16971	 0.95080	
C	 6.33063	-1.84516	 0.72003	
C	 6.95866	 0.18318	 1.85204	
C	 7.29529	-0.85115	 0.98004	
C	 2.73459	 6.25628	 2.21962	
C	 1.08735	 7.53725	 0.79361	
C	 2.40429	 7.38921	 1.35180	
C	 4.79880	 7.85218	 1.02222	
C	 3.44221	 8.19575	 0.77365	
C	 3.97250	-2.50036	 0.69823	
N	 2.73682	 0.88137	 2.76266	
N	 5.50750	 1.71094	 2.79024	
N	 4.64628	 4.72253	 2.78399	
N	 1.83862	 3.98386	 2.82545	
C	-1.69174	 5.10419	 0.18127	
C	-1.03678	 6.35328	 0.21769	
C	 0.80573	 8.51430	-0.23170	
C	 3.17360	 9.16686	-0.25011	
C	 5.86218	 8.28958	 0.18752	
C	 7.10081	 7.55655	 0.15680	
C	 9.18323	 5.66907	-0.37292	
C	 9.87127	 3.32158	-0.37093	
C	 9.10042	 0.60446	 0.13978	
C	 8.44806	-0.64619	 0.15699	
C	 6.60732	-2.80401	-0.31904	
C	 4.24063	-3.45934	-0.34171	
C	 1.54591	-2.59572	 0.12111	
C	 0.30455	-1.85906	 0.09975	
C	-1.78295	 0.03693	-0.41512	
C	-2.46815	 2.38998	-0.38165	
C	 1.82585	 9.35580	-0.67266	
C	10.04795	 4.63005	-0.81328	
C	 5.58823	-3.64567	-0.76773	
C	-2.64544	 1.08741	-0.83904	
C	 8.09292	 7.84755	-0.82547	
C	 9.14100	 6.93312	-1.02025	
C	10.51838	 2.20577	-1.02107	
C	10.12060	 0.89247	-0.83695	
C	 4.26917	 9.76377	-0.92877	
C	 5.59017	 9.30740	-0.77493	
C	-0.47825	 8.45009	-0.89115	
C	-1.35345	 7.38710	-0.73538	
C	-2.71203	 4.83055	-0.79784	
C	-3.11317	 3.52111	-1.00645	
C	-1.73499	-1.21629	-1.07428	
C	-0.68589	-2.13577	-0.88632	
C	 3.14065	-4.04752	-1.01940	
C	 1.81731	-3.59527	-0.85642	
C	 8.76363	-1.66493	-0.81192	
C	 7.89092	-2.72814	-0.98110	
C	-3.16141	 5.95804	-1.59373	
C	-2.52089	 7.15967	-1.56661	
C	 6.68660	 9.69937	-1.62736	
C	 7.86918	 9.01169	-1.64843	
C	10.56901	-0.22115	-1.65250	
C	 9.92963	-1.42377	-1.64235	
C	 0.72057	-3.97466	-1.71375	
C	-0.46254	-3.28731	-1.72572	
H	 8.65007	 9.30539	-2.35644	
H	 6.53585	10.53346	-2.31928	
H	 4.05671	10.50805	-1.70205	
H	 1.61993	10.07364	-1.47217	
H	-0.69983	 9.21016	-1.64661	
H	-2.84881	 7.96422	-2.23128	
H	-4.00022	 5.80634	-2.27925	
H	-3.86590	 3.31451	-1.77328	
H	-3.36750	 0.88987	-1.63649	
H	-2.47356	-1.41699	-1.85608	
H	-1.24283	-3.57001	-2.43861	
H	 0.87145	-4.79803	-2.41832	
H	 3.34936	-4.78015	-1.80481	
H	 5.79177	-4.35043	-1.57919	
H	 8.11242	-3.47641	-1.74843	
H	10.25725	-2.21781	-2.31986	
H	11.40646	-0.05788	-2.33718	
H	11.27051	 2.43035	-1.78367	
H	10.77016	 4.83964	-1.60773	
H	 9.88383	 7.14017	-1.79638	
H	 2.77072	 3.62962	 3.04524	
H	 3.34292	 1.66147	 3.02571	
110
charge=2, mult=1, Total Energy=-3427.15507 Ha
C	-0.81536	 0.30036	 0.66428	
C	-0.65455	 1.60385	 1.23840	
C	-1.47909	 2.63571	 0.68262	
C	 0.47881	 1.91931	 2.11927	
C	-1.19734	 3.98329	 0.97458	
C	-0.16275	 4.24471	 1.87254	
C	 0.71669	 3.28925	 2.40226	
C	 0.46639	 5.48754	 1.91532	
C	 0.13366	 6.52753	 1.04448	
C	 0.13419	-0.70173	 0.93808	
C	 1.15379	-0.39350	 1.83837	
C	 1.40077	 0.87424	 2.38498	
C	 1.72967	 5.29529	 2.46841	
C	 5.95038	 4.78327	 2.38230	
C	 4.10975	 5.92903	 2.47180	
C	 6.63824	 2.36073	 2.36325	
C	 6.24997	 6.07873	 1.86974	
C	 6.88174	 3.74089	 2.09159	
C	 5.07554	 6.80707	 1.92608	
C	 7.57286	 1.42348	 1.83556	
C	 7.25447	 6.39411	 0.96399	
C	 8.02804	 4.07295	 1.21307	
C	 8.59143	 1.69564	 0.93167	
C	 8.19944	 5.38352	 0.66125	
C	 8.86194	 3.05609	 0.64584	
C	 3.31839	-0.29872	 2.42660	
C	 4.68303	-0.56296	 2.18148	
C	 2.34320	-1.11947	 1.86603	
C	 4.99753	-1.69016	 1.30439	
C	 5.67540	 0.41715	 2.42928	
C	 2.60515	-2.16570	 0.97880	
C	 6.30307	-1.82723	 0.72945	
C	 6.95715	 0.18571	 1.87701	
C	 7.28322	-0.83746	 0.99096	
C	 2.74922	 6.24247	 2.23276	
C	 1.11234	 7.51779	 0.80234	
C	 2.41924	 7.37789	 1.37201	
C	 4.81016	 7.85960	 1.05427	
C	 3.45470	 8.18895	 0.80341	
C	 3.95779	-2.48880	 0.72742	
N	 2.71510	 0.87393	 2.81156	
N	 5.50059	 1.72510	 2.77456	
N	 4.65061	 4.72028	 2.79959	
N	 1.83626	 3.97530	 2.83447	
C	-1.66168	 5.06185	 0.17267	
C	-0.98914	 6.33481	 0.20286	
C	 0.83510	 8.47028	-0.23020	
C	 3.19230	 9.15013	-0.22576	
C	 5.86366	 8.28909	 0.20347	
C	 7.09446	 7.55869	 0.16814	
C	 9.15248	 5.67479	-0.36561	
C	 9.82259	 3.32341	-0.38023	
C	 9.06653	 0.63164	 0.12085	
C	 8.40361	-0.63720	 0.14072	
C	 6.58224	-2.76773	-0.31426	
C	 4.22001	-3.43024	-0.31901	
C	 1.54689	-2.57982	 0.13347	
C	 0.30536	-1.85047	 0.11763	
C	-1.76741	 0.02817	-0.37253	
C	-2.43748	 2.38090	-0.35255	
C	 1.87298	 9.32460	-0.67465	
C	 9.99348	 4.64602	-0.82827	
C	 5.55017	-3.60414	-0.77094	
C	-2.61094	 1.06375	-0.82145	
C	 8.08025	 7.85414	-0.82936	
C	 9.11313	 6.94283	-1.03013	
C	10.45563	 2.23366	-1.06010	
C	10.05741	 0.91248	-0.87598	
C	 4.28894	 9.75679	-0.92157	
C	 5.59883	 9.30834	-0.76916	
C	-0.39692	 8.39939	-0.93613	
C	-1.28626	 7.32331	-0.78230	
C	-2.63994	 4.79987	-0.83029	
C	-3.05048	 3.47183	-1.02849	
C	-1.71566	-1.21176	-1.06782	
C	-0.66740	-2.12799	-0.88625	
C	 3.13327	-4.00875	-1.02968	
C	 1.81129	-3.56310	-0.86618	
C	 8.71156	-1.62946	-0.84684	
C	 7.83223	-2.69671	-1.01273	
C	-3.05027	 5.88657	-1.68290	
C	-2.40254	 7.08867	-1.66196	
C	 6.69083	 9.70947	-1.62932	
C	 7.86622	 9.02215	-1.65539	
C	10.48783	-0.18242	-1.71776	
C	 9.84959	-1.38539	-1.70619	
C	 0.73577	-3.93791	-1.74803	
C	-0.44750	-3.25602	-1.75548	
H	 8.65242	 9.31041	-2.35768	
H	 6.53161	10.54805	-2.31189	
H	 4.06398	10.50743	-1.68369	
H	 1.66628	10.04506	-1.47106	
H	-0.59657	 9.14436	-1.71087	
H	-2.68627	 7.87568	-2.36476	
H	-3.85389	 5.70888	-2.40157	
H	-3.78394	 3.25185	-1.80876	
H	-3.33314	 0.86497	-1.61823	
H	-2.45702	-1.40008	-1.84883	
H	-1.22680	-3.51785	-2.47503	
H	 0.90608	-4.74618	-2.46339	
H	 3.35405	-4.73691	-1.81467	
H	 5.75058	-4.31461	-1.57785	
H	 8.03372	-3.44165	-1.78687	
H	10.15396	-2.17381	-2.39904	
H	11.30611	-0.00457	-2.42022	
H	11.19375	 2.46835	-1.83148	
H	10.71390	 4.85592	-1.62367	
H	 9.86029	 7.14221	-1.80272	
H	 2.73624	 3.61944	 3.15704	
H	 3.29326	 1.64653	 3.14116	
110
charge=-2, mult=1, Total Energy=-3427.80939 Ha
C	-0.91025	 0.28459	 0.64493	
C	-0.75750	 1.58693	 1.23267	
C	-1.58553	 2.62956	 0.69023	
C	 0.38005	 1.89335	 2.11024	
C	-1.28306	 3.97199	 0.97945	
C	-0.22306	 4.22152	 1.85207	
C	 0.63504	 3.24552	 2.37765	
C	 0.45653	 5.43917	 1.86261	
C	 0.11802	 6.48387	 1.00155	
C	 0.06880	-0.70789	 0.91017	
C	 1.08861	-0.39621	 1.81114	
C	 1.35158	 0.87409	 2.35834	
C	 1.73400	 5.21442	 2.39467	
C	 6.02795	 4.79433	 2.39778	
C	 4.12842	 5.85229	 2.40187	
C	 6.74457	 2.42297	 2.38295	
C	 6.29299	 6.07303	 1.87156	
C	 7.00055	 3.77911	 2.13765	
C	 5.07457	 6.75164	 1.87416	
C	 7.60473	 1.45521	 1.84563	
C	 7.31628	 6.39873	 0.97955	
C	 8.14154	 4.09917	 1.26949	
C	 8.66814	 1.71831	 0.98117	
C	 8.29650	 5.41054	 0.70276	
C	 8.97171	 3.06509	 0.71413	
C	 3.25108	-0.18389	 2.35318	
C	 4.62813	-0.47298	 2.09895	
C	 2.30702	-1.07483	 1.80781	
C	 4.96246	-1.60025	 1.21806	
C	 5.64542	 0.45420	 2.36474	
C	 2.57488	-2.10418	 0.90375	
C	 6.28270	-1.75569	 0.67057	
C	 6.92500	 0.23765	 1.83435	
C	 7.26685	-0.79346	 0.95837	
C	 2.75232	 6.14554	 2.14716	
C	 1.10320	 7.45049	 0.73270	
C	 2.42135	 7.28642	 1.28268	
C	 4.81013	 7.79495	 0.98521	
C	 3.45314	 8.10920	 0.71399	
C	 3.93291	-2.41413	 0.63275	
N	 2.66407	 0.99451	 2.73302	
N	 5.59000	 1.77260	 2.79216	
N	 4.71399	 4.66801	 2.76532	
N	 1.78783	 3.88953	 2.80173	
C	-1.74314	 5.07452	 0.19082	
C	-1.05595	 6.30662	 0.20180	
C	 0.81893	 8.43323	-0.28671	
C	 3.18439	 9.08503	-0.30587	
C	 5.88298	 8.25667	 0.17432	
C	 7.14138	 7.55538	 0.17135	
C	 9.26367	 5.69697	-0.32051	
C	 9.95304	 3.34203	-0.30859	
C	 9.13125	 0.62823	 0.17716	
C	 8.44394	-0.60380	 0.16609	
C	 6.57089	-2.72235	-0.36300	
C	 4.20559	-3.37397	-0.40115	
C	 1.50513	-2.55326	 0.08174	
C	 0.24677	-1.85191	 0.08484	
C	-1.87349	 0.01414	-0.38638	
C	-2.56288	 2.36864	-0.34047	
C	 1.83773	 9.27345	-0.73061	
C	10.13027	 4.65129	-0.75067	
C	 5.55387	-3.55565	-0.82374	
C	-2.73841	 1.06644	-0.80356	
C	 8.13836	 7.85081	-0.80462	
C	 9.20472	 6.95141	-0.98310	
C	10.58785	 2.21808	-0.95775	
C	10.16614	 0.90971	-0.78533	
C	 4.27980	 9.69648	-0.97083	
C	 5.60627	 9.26213	-0.79845	
C	-0.47338	 8.38376	-0.93109	
C	-1.36407	 7.33691	-0.75741	
C	-2.77424	 4.80810	-0.77998	
C	-3.19519	 3.50259	-0.97450	
C	-1.81209	-1.22993	-1.06804	
C	-0.74649	-2.13212	-0.89938	
C	 3.11271	-3.97514	-1.07955	
C	 1.78556	-3.54355	-0.90542	
C	 8.75576	-1.61896	-0.80793	
C	 7.86567	-2.66282	-1.00154	
C	-3.20786	 5.93505	-1.58522	
C	-2.54454	 7.12446	-1.57454	
C	 6.70614	 9.66733	-1.64011	
C	 7.90128	 9.00105	-1.64302	
C	10.60288	-0.20453	-1.60643	
C	 9.93947	-1.39390	-1.61697	
C	 0.68883	-3.93571	-1.75731	
C	-0.50628	-3.26937	-1.75445	
H	 8.68351	 9.30200	-2.34643	
H	 6.54837	10.49247	-2.34114	
H	 4.06621	10.43827	-1.74617	
H	 1.63070	 9.99550	-1.52592	
H	-0.69212	 9.14387	-1.68734	
H	-2.86316	 7.92908	-2.24368	
H	-4.05475	 5.79263	-2.26283	
H	-3.95105	 3.29935	-1.73928	
H	-3.45516	 0.87395	-1.60728	
H	-2.54920	-1.42791	-1.85193	
H	-1.28587	-3.55944	-2.46533	
H	 0.84921	-4.74995	-2.47037	
H	 3.32927	-4.70478	-1.86552	
H	 5.76397	-4.26518	-1.62944	
H	 8.08735	-3.41096	-1.76878	
H	10.26065	-2.18801	-2.29734	
H	11.45244	-0.05157	-2.27836	
H	11.34666	 2.43326	-1.71632	
H	10.85012	 4.85625	-1.54852	
H	 9.94478	 7.16151	-1.76103	
H	 2.65264	 3.40339	 3.02901	
H	 4.72437	 2.25555	 3.02314	
110
charge=2, mult=1, Total Energy=-3427.16657 Ha
C	-0.89820	 0.26534	 0.68096	
C	-0.73838	 1.56869	 1.25463	
C	-1.54899	 2.60768	 0.69480	
C	 0.40106	 1.87671	 2.12687	
C	-1.24338	 3.95726	 0.97289	
C	-0.19498	 4.21130	 1.85810	
C	 0.66356	 3.24128	 2.38644	
C	 0.47887	 5.42918	 1.87233	
C	 0.14933	 6.46781	 1.00041	
C	 0.06535	-0.73529	 0.95447	
C	 1.08036	-0.42813	 1.85540	
C	 1.35237	 0.85653	 2.39107	
C	 1.75051	 5.20586	 2.40920	
C	 6.02715	 4.81162	 2.43142	
C	 4.13905	 5.87019	 2.44042	
C	 6.71620	 2.42690	 2.39278	
C	 6.30108	 6.10427	 1.91616	
C	 6.97949	 3.79544	 2.15526	
C	 5.09391	 6.78091	 1.92189	
C	 7.57683	 1.46526	 1.85240	
C	 7.31926	 6.42502	 1.02366	
C	 8.12235	 4.11692	 1.29232	
C	 8.62876	 1.73312	 0.97547	
C	 8.28414	 5.42885	 0.73892	
C	 8.93576	 3.08687	 0.72012	
C	 3.24050	-0.20205	 2.39111	
C	 4.60671	-0.47906	 2.12436	
C	 2.28756	-1.10479	 1.85532	
C	 4.94078	-1.60859	 1.24996	
C	 5.62922	 0.46214	 2.37998	
C	 2.55671	-2.13028	 0.95391	
C	 6.24880	-1.74931	 0.68405	
C	 6.90286	 0.24735	 1.84444	
C	 7.23540	-0.77714	 0.95704	
C	 2.77387	 6.15108	 2.17249	
C	 1.13683	 7.44421	 0.74665	
C	 2.44291	 7.29411	 1.31463	
C	 4.82803	 7.82003	 1.03525	
C	 3.47230	 8.12139	 0.75926	
C	 3.91346	-2.42721	 0.67814	
N	 2.66023	 0.97640	 2.76409	
N	 5.56368	 1.77829	 2.77853	
N	 4.71808	 4.68641	 2.79822	
N	 1.81466	 3.88343	 2.78670	
C	-1.68887	 5.03134	 0.16146	
C	-0.98960	 6.29073	 0.17475	
C	 0.85652	 8.40299	-0.27978	
C	 3.21143	 9.08222	-0.26869	
C	 5.89097	 8.27083	 0.20725	
C	 7.14195	 7.57033	 0.20166	
C	 9.23358	 5.71405	-0.29328	
C	 9.89532	 3.35465	-0.30886	
C	 9.07699	 0.67212	 0.14840	
C	 8.37734	-0.58696	 0.13856	
C	 6.53267	-2.69122	-0.35692	
C	 4.17818	-3.37170	-0.36389	
C	 1.49678	-2.56844	 0.11532	
C	 0.24573	-1.86797	 0.11579	
C	-1.84339	-0.00375	-0.35944	
C	-2.50409	 2.35605	-0.34235	
C	 1.89053	 9.25428	-0.72455	
C	10.07297	 4.68164	-0.75389	
C	 5.50054	-3.53589	-0.81841	
C	-2.68016	 1.03597	-0.80813	
C	 8.12968	 7.86976	-0.79036	
C	 9.18142	 6.97074	-0.97420	
C	10.49866	 2.26883	-1.00570	
C	10.07013	 0.94437	-0.84018	
C	 4.30482	 9.69940	-0.95337	
C	 5.62257	 9.27280	-0.77964	
C	-0.38583	 8.34414	-0.97447	
C	-1.28476	 7.28129	-0.80975	
C	-2.67753	 4.77447	-0.83571	
C	-3.10457	 3.45269	-1.02465	
C	-1.78900	-1.25007	-1.05898	
C	-0.73818	-2.15206	-0.88457	
C	 3.08734	-3.97856	-1.06167	
C	 1.76892	-3.55503	-0.88592	
C	 8.67606	-1.56144	-0.86070	
C	 7.77730	-2.62092	-1.04634	
C	-3.07870	 5.86619	-1.68894	
C	-2.41617	 7.05890	-1.67656	
C	 6.71418	 9.68385	-1.63235	
C	 7.90372	 9.01841	-1.63724	
C	10.47426	-0.13349	-1.70952	
C	 9.81093	-1.32581	-1.71938	
C	 0.68047	-3.95323	-1.74872	
C	-0.50906	-3.28783	-1.74788	
H	 8.69088	 9.30952	-2.33707	
H	 6.54580	10.50883	-2.32910	
H	 4.07945	10.44288	-1.72235	
H	 1.68524	 9.97777	-1.51856	
H	-0.58503	 9.09329	-1.74531	
H	-2.69727	 7.84899	-2.37697	
H	-3.89147	 5.69847	-2.39984	
H	-3.84011	 3.23782	-1.80442	
H	-3.39717	 0.84160	-1.61070	
H	-2.53220	-1.43871	-1.83799	
H	-1.29363	-3.56831	-2.45494	
H	 0.85142	-4.76770	-2.45710	
H	 3.31562	-4.70979	-1.84144	
H	 5.70874	-4.24676	-1.62299	
H	 7.97914	-3.35713	-1.82889	
H	10.09420	-2.10465	-2.43143	
H	11.29003	 0.04547	-2.41422	
H	11.23774	 2.49597	-1.77858	
H	10.79333	 4.88823	-1.55037	
H	 9.92766	 7.17139	-1.74728	
H	 2.66413	 3.41757	 3.10265	
H	 4.71316	 2.23834	 3.10010	
108
charge=-2, mult=1, Total Energy=-3426.53071 Ha
C	-0.88009	 0.27272	 0.65928	
C	-0.71695	 1.57264	 1.24757	
C	-1.54282	 2.60353	 0.68288	
C	 0.41954	 1.88605	 2.14984	
C	-1.23811	 3.96110	 0.96061	
C	-0.20545	 4.21612	 1.85433	
C	 0.68762	 3.26049	 2.41707	
C	 0.46987	 5.42717	 1.86455	
C	 0.15058	 6.45214	 0.98234	
C	 0.09494	-0.72605	 0.91360	
C	 1.11191	-0.41702	 1.80865	
C	 1.37126	 0.85323	 2.39717	
C	 1.74781	 5.16211	 2.43318	
C	 6.05437	 4.78557	 2.42419	
C	 4.15331	 5.84666	 2.43615	
C	 6.74149	 2.37959	 2.40443	
C	 6.31387	 6.06842	 1.86356	
C	 7.00725	 3.75854	 2.15902	
C	 5.10317	 6.74438	 1.87171	
C	 7.63162	 1.43535	 1.81870	
C	 7.32932	 6.39536	 0.97330	
C	 8.14154	 4.08999	 1.26055	
C	 8.66138	 1.70778	 0.92661	
C	 8.30339	 5.40130	 0.69729	
C	 8.96586	 3.07030	 0.67419	
C	 3.27318	-0.20768	 2.38553	
C	 4.64992	-0.47189	 2.12468	
C	 2.32280	-1.09261	 1.80137	
C	 4.97111	-1.59807	 1.21180	
C	 5.68074	 0.47774	 2.38877	
C	 2.58543	-2.11503	 0.89805	
C	 6.27595	-1.75500	 0.63233	
C	 6.95598	 0.22450	 1.80806	
C	 7.27271	-0.78291	 0.90506	
C	 2.77675	 6.11698	 2.18480	
C	 1.14664	 7.42932	 0.72496	
C	 2.45316	 7.26139	 1.29702	
C	 4.83847	 7.78459	 0.98952	
C	 3.47806	 8.09192	 0.72871	
C	 3.94518	-2.41739	 0.62899	
N	 2.66702	 0.93559	 2.81383	
N	 5.59467	 1.76934	 2.81696	
N	 4.75826	 4.69313	 2.83614	
N	 1.83728	 3.86208	 2.83328	
C	-1.69110	 5.03837	 0.15283	
C	-0.99775	 6.28207	 0.16373	
C	 0.86418	 8.39891	-0.29431	
C	 3.21157	 9.06591	-0.29062	
C	 5.90705	 8.24426	 0.17421	
C	 7.15066	 7.55066	 0.16622	
C	 9.26194	 5.69252	-0.32997	
C	 9.92866	 3.34550	-0.35353	
C	 9.11208	 0.64636	 0.09708	
C	 8.41868	-0.59718	 0.08638	
C	 6.55595	-2.70482	-0.40616	
C	 4.20918	-3.37161	-0.40964	
C	 1.51526	-2.55875	 0.07586	
C	 0.27177	-1.86523	 0.08371	
C	-1.84113	 0.00139	-0.37114	
C	-2.50831	 2.34818	-0.34737	
C	 1.89128	 9.25083	-0.73427	
C	10.10901	 4.66938	-0.78793	
C	 5.52817	-3.54840	-0.85985	
C	-2.68961	 1.03293	-0.80688	
C	 8.15697	 7.85845	-0.81224	
C	 9.20552	 6.96786	-0.99273	
C	10.54726	 2.24356	-1.04049	
C	10.12434	 0.93161	-0.88214	
C	 4.31945	 9.69204	-0.96109	
C	 5.63009	 9.26736	-0.79607	
C	-0.40552	 8.34941	-0.96837	
C	-1.29732	 7.29880	-0.80658	
C	-2.70593	 4.77182	-0.82893	
C	-3.12899	 3.46301	-1.01133	
C	-1.78594	-1.26060	-1.05897	
C	-0.73669	-2.15409	-0.89840	
C	 3.10011	-3.98449	-1.09016	
C	 1.78996	-3.56288	-0.91463	
C	 8.71580	-1.59516	-0.90385	
C	 7.82360	-2.64250	-1.08289	
C	-3.12456	 5.88913	-1.65407	
C	-2.46152	 7.07856	-1.64344	
C	 6.73871	 9.69294	-1.62935	
C	 7.92809	 9.02973	-1.63684	
C	10.54056	-0.16965	-1.72974	
C	 9.87749	-1.35905	-1.73985	
C	 0.67990	-3.97195	-1.75418	
C	-0.50945	-3.30880	-1.74641	
H	 8.71972	 9.34175	-2.32412	
H	 6.58170	10.53409	-2.31062	
H	 4.09555	10.44459	-1.72284	
H	 1.68768	 9.97217	-1.53076	
H	-0.60878	 9.10776	-1.73014	
H	-2.76784	 7.87734	-2.32500	
H	-3.95985	 5.73925	-2.34410	
H	-3.87506	 3.24706	-1.78170	
H	-3.40426	 0.83798	-1.61152	
H	-2.53787	-1.45521	-1.82932	
H	-1.30234	-3.60711	-2.43832	
H	 0.83578	-4.79938	-2.45232	
H	 3.32268	-4.72196	-1.86691	
H	 5.72981	-4.25422	-1.67061	
H	 8.02449	-3.38624	-1.85956	
H	10.18161	-2.14468	-2.43747	
H	11.37377	-0.00647	-2.41928	
H	11.29120	 2.47418	-1.80867	
H	10.82164	 4.87973	-1.59049	
H	 9.95578	 7.17738	-1.76080	
108
charge=2, mult=1, Total Energy=-3425.80487 Ha
C	-0.86879	 0.27477	 0.67151	
C	-0.70568	 1.57603	 1.24561	
C	-1.53038	 2.60757	 0.69366	
C	 0.43912	 1.89260	 2.11014	
C	-1.23861	 3.96486	 0.98375	
C	-0.21838	 4.23052	 1.88125	
C	 0.71597	 3.26242	 2.39047	
C	 0.45039	 5.43197	 1.89282	
C	 0.14662	 6.45184	 1.00657	
C	 0.09436	-0.73143	 0.93853	
C	 1.10635	-0.43759	 1.83712	
C	 1.39411	 0.86730	 2.36980	
C	 1.76131	 5.13969	 2.40726	
C	 6.03202	 4.77248	 2.39839	
C	 4.15548	 5.81906	 2.41060	
C	 6.71286	 2.37817	 2.37753	
C	 6.31906	 6.08804	 1.89167	
C	 6.98765	 3.75269	 2.11964	
C	 5.11800	 6.75769	 1.89974	
C	 7.64557	 1.42014	 1.84688	
C	 7.32850	 6.39877	 0.99623	
C	 8.13032	 4.08610	 1.25880	
C	 8.66378	 1.70308	 0.95200	
C	 8.29111	 5.39778	 0.70799	
C	 8.95490	 3.06556	 0.68684	
C	 3.27134	-0.17854	 2.35796	
C	 4.64348	-0.45137	 2.08437	
C	 2.30771	-1.10656	 1.82887	
C	 4.96735	-1.58633	 1.20940	
C	 5.66672	 0.50121	 2.36160	
C	 2.58103	-2.11685	 0.92226	
C	 6.27320	-1.74293	 0.64371	
C	 6.97615	 0.21901	 1.83665	
C	 7.27734	-0.78303	 0.92948	
C	 2.78315	 6.09774	 2.14636	
C	 1.14945	 7.41796	 0.73760	
C	 2.45681	 7.25051	 1.29639	
C	 4.84250	 7.78586	 1.01395	
C	 3.48223	 8.08056	 0.74134	
C	 3.94064	-2.40544	 0.64041	
N	 2.68739	 0.97621	 2.76435	
N	 5.55452	 1.79028	 2.76816	
N	 4.73940	 4.65514	 2.79055	
N	 1.87574	 3.84245	 2.78681	
C	-1.69116	 5.03766	 0.16470	
C	-0.99712	 6.28322	 0.17602	
C	 0.86672	 8.37587	-0.28243	
C	 3.22164	 9.04526	-0.27802	
C	 5.90590	 8.24460	 0.18633	
C	 7.15088	 7.54962	 0.17727	
C	 9.23719	 5.68878	-0.32068	
C	 9.90811	 3.33459	-0.34109	
C	 9.11393	 0.64653	 0.11108	
C	 8.41915	-0.59856	 0.09953	
C	 6.55299	-2.68004	-0.39631	
C	 4.19858	-3.34981	-0.39850	
C	 1.51541	-2.56031	 0.08911	
C	 0.26992	-1.86613	 0.09708	
C	-1.81732	 0.00354	-0.36034	
C	-2.48602	 2.35836	-0.33697	
C	 1.89984	 9.22167	-0.73029	
C	10.07862	 4.65975	-0.78572	
C	 5.51892	-3.51700	-0.85810	
C	-2.65869	 1.04164	-0.80495	
C	 8.14233	 7.85487	-0.81139	
C	 9.18757	 6.95395	-0.99509	
C	10.52940	 2.24554	-1.03732	
C	10.11351	 0.92654	-0.87713	
C	 4.31652	 9.67340	-0.95911	
C	 5.63403	 9.25515	-0.79306	
C	-0.39302	 8.33407	-0.96742	
C	-1.29463	 7.28606	-0.80366	
C	-2.69271	 4.77643	-0.82661	
C	-3.10837	 3.46062	-1.01154	
C	-1.76995	-1.24853	-1.05859	
C	-0.72394	-2.15250	-0.89495	
C	 3.10230	-3.96494	-1.08887	
C	 1.78502	-3.55099	-0.91081	
C	 8.71372	-1.58148	-0.90080	
C	 7.81069	-2.62502	-1.08380	
C	-3.10753	 5.87974	-1.66379	
C	-2.44471	 7.06992	-1.65274	
C	 6.72787	 9.67623	-1.63955	
C	 7.91744	 9.01224	-1.64818	
C	10.52560	-0.15998	-1.73726	
C	 9.86173	-1.34958	-1.74841	
C	 0.68935	-3.95622	-1.76250	
C	-0.50067	-3.29310	-1.75482	
H	 8.70643	 9.31065	-2.34272	
H	 6.55986	10.50812	-2.32798	
H	 4.08469	10.42263	-1.72058	
H	 1.69514	 9.94801	-1.52157	
H	-0.58825	 9.09308	-1.72942	
H	-2.73808	 7.86664	-2.34058	
H	-3.93334	 5.71922	-2.36127	
H	-3.85038	 3.23702	-1.78253	
H	-3.37798	 0.84547	-1.60479	
H	-2.52177	-1.43482	-1.82992	
H	-1.29127	-3.57826	-2.45311	
H	 0.85608	-4.77431	-2.46758	
H	 3.33256	-4.69837	-1.86604	
H	 5.72164	-4.22769	-1.66398	
H	 8.00323	-3.36812	-1.86201	
H	10.15235	-2.13272	-2.45281	
H	11.34980	 0.01408	-2.43340	
H	11.26982	 2.48377	-1.80538	
H	10.79608	 4.87078	-1.58342	
H	 9.93742	 7.15509	-1.76460	
111
charge=0, mult=5, Total Energy=-3522.46988 Ha
C	-4.41053	-2.77527	-0.09443	
C	-4.25781	-1.47406	 0.50541	
C	-5.14008	-0.44267	 0.05707	
C	-3.06868	-1.14911	 1.28442	
C	-4.85170	 0.90277	 0.38397	
C	-3.75002	 1.15426	 1.19617	
C	-2.79841	 0.19832	 1.57189	
C	-3.09900	 2.39253	 1.20740	
C	-3.51982	 3.46195	 0.42062	
C	-3.39275	-3.73784	 0.08388	
C	-2.31443	-3.40612	 0.90490	
C	-2.06436	-2.12500	 1.42678	
C	-1.77537	 2.15141	 1.59939	
C	 2.51023	 1.87715	 1.34067	
C	 0.55619	 2.89017	 1.50299	
C	 3.23281	-0.45361	 1.19017	
C	 2.70287	 3.19402	 0.90415	
C	 3.47695	 0.91935	 0.99061	
C	 1.46208	 3.83471	 1.00198	
C	 4.12542	-1.37200	 0.60885	
C	 3.67411	 3.59798	-0.00700	
C	 4.56372	 1.31449	 0.10019	
C	 5.12178	-1.04586	-0.31229	
C	 4.65259	 2.65264	-0.39388	
C	 5.38230	 0.32159	-0.54904	
C	-0.11798	-3.13764	 1.27225	
C	 1.22475	-3.37239	 0.93417	
C	-1.08312	-4.04030	 0.80166	
C	 1.53291	-4.48372	 0.02188	
C	 2.21454	-2.40386	 1.16982	
C	-0.84924	-5.05806	-0.13012	
C	 2.81200	-4.57726	-0.61228	
C	 3.47770	-2.60054	 0.59205	
C	 3.78988	-3.59113	-0.34653	
C	-0.81917	 3.15400	 1.34789	
C	-2.58003	 4.47414	 0.12936	
C	-1.22660	 4.32910	 0.59278	
C	 1.12458	 4.92911	 0.20891	
C	-0.24636	 5.21183	 0.02332	
C	 0.49059	-5.31129	-0.50371	
Ru	 0.24796	-0.13490	 1.92028	
N	-0.72274	-1.95731	 1.67786	
N	 2.06732	-1.08182	 1.56152	
N	 1.19436	 1.68595	 1.73471	
N	-1.58316	 0.80576	 1.83881	
C	-5.39820	 2.01352	-0.33324	
C	-4.73595	 3.28964	-0.31236	
C	-2.95985	 5.49675	-0.81263	
C	-0.60313	 6.24174	-0.92003	
C	 2.15180	 5.46608	-0.62909	
C	 3.42124	 4.80074	-0.73944	
C	 5.55652	 3.01234	-1.45669	
C	 6.28361	 0.65961	-1.61203	
C	 5.55971	-2.08124	-1.19234	
C	 4.89067	-3.34574	-1.21019	
C	 3.05743	-5.48975	-1.69837	
C	 0.72165	-6.22897	-1.58844	
C	-1.96053	-5.51396	-0.88839	
C	-3.23050	-4.86264	-0.78011	
C	-5.43071	-3.04618	-1.06495	
C	-6.17461	-0.69620	-0.91278	
C	-1.97387	 6.42216	-1.25144	
C	 6.41483	 2.01569	-1.99305	
C	 2.02064	-6.34341	-2.11955	
C	-6.34900	-2.02081	-1.39718	
C	 4.33909	 5.17000	-1.75298	
C	 5.43412	 4.29359	-2.04095	
C	 6.88458	-0.39953	-2.35762	
C	 6.49756	-1.73855	-2.21333	
C	 0.43449	 6.91927	-1.59827	
C	 1.80221	 6.50172	-1.52930	
C	-4.25122	 5.43813	-1.38345	
C	-5.12121	 4.31432	-1.21047	
C	-6.44465	 1.76200	-1.25366	
C	-6.85953	 0.40795	-1.47013	
C	-5.37613	-4.27989	-1.78096	
C	-4.27873	-5.15007	-1.70538	
C	-0.40576	-6.84714	-2.21196	
C	-1.72054	-6.47237	-1.92864	
C	 5.15554	-4.29514	-2.25342	
C	 4.27713	-5.36419	-2.43320	
C	-6.91801	 2.86138	-2.02750	
C	-6.28213	 4.08840	-2.00604	
C	 2.80913	 6.96040	-2.42770	
C	 4.02869	 6.31959	-2.53616	
C	 6.88598	-2.78912	-3.12742	
C	 6.25200	-3.99743	-3.14656	
C	-2.86123	-6.88414	-2.71424	
C	-4.07029	-6.25937	-2.60815	
H	 4.74700	 6.65510	-3.28898	
H	 2.57913	 7.79441	-3.09625	
H	 0.16731	 7.70230	-2.31315	
H	-2.25037	 7.19376	-1.97449	
H	-4.54246	 6.21396	-2.09675	
H	-6.63108	 4.88557	-2.66806	
H	-7.76063	 2.70476	-2.70635	
H	-7.64841	 0.21869	-2.20329	
H	-7.12055	-2.21579	-2.14671	
H	-6.16080	-4.48565	-2.51439	
H	-4.89249	-6.55505	-3.26563	
H	-2.72254	-7.67583	-3.45559	
H	-0.22093	-7.55076	-3.02867	
H	 2.19500	-7.01917	-2.96162	
H	 4.46032	-6.06734	-3.25062	
H	 6.52840	-4.74425	-3.89583	
H	 7.66719	-2.57515	-3.86202	
H	 7.57645	-0.13544	-3.16226	
H	 7.08826	 2.27844	-2.81310	
H	 6.12142	 4.56960	-2.84531	
H	 0.50540	-0.68607	 3.37903	
H	 0.14538	 0.27502	 3.44227	
111
charge=0, mult=5, Total Energy=-3522.48416 Ha
C	-0.89939	 0.25166	 0.66574	
C	-0.74577	 1.57110	 1.22471	
C	-1.56034	 2.60645	 0.66407	
C	 0.38569	 1.89793	 2.09032	
C	-1.25162	 3.95224	 0.93601	
C	-0.21000	 4.20498	 1.82891	
C	 0.60119	 3.24514	 2.39679	
C	 0.47702	 5.43809	 1.83978	
C	 0.15088	 6.46929	 0.95847	
C	 0.07641	-0.72549	 0.94034	
C	 1.12308	-0.37820	 1.80325	
C	 1.37452	 0.89998	 2.31028	
C	 1.71566	 5.24526	 2.41422	
C	 6.04500	 4.74331	 2.30954	
C	 4.11642	 5.81988	 2.34889	
C	 6.73016	 2.39655	 2.29666	
C	 6.29515	 6.03470	 1.84595	
C	 7.01075	 3.75055	 2.05459	
C	 5.07576	 6.71322	 1.86404	
C	 7.63483	 1.43486	 1.81205	
C	 7.34146	 6.39091	 0.98669	
C	 8.16208	 4.08929	 1.22279	
C	 8.68397	 1.70492	 0.93241	
C	 8.31483	 5.41040	 0.69042	
C	 8.98647	 3.06059	 0.65973	
C	 3.30451	-0.17521	 2.27222	
C	 4.65881	-0.46992	 2.02071	
C	 2.34125	-1.05912	 1.78591	
C	 4.98245	-1.61517	 1.17418	
C	 5.66110	 0.47811	 2.28105	
C	 2.59519	-2.12379	 0.91287	
C	 6.29494	-1.76744	 0.61769	
C	 6.95834	 0.22107	 1.80185	
C	 7.28699	-0.80120	 0.91060	
C	 2.74980	 6.14083	 2.12596	
C	 1.13474	 7.44368	 0.70713	
C	 2.43953	 7.28749	 1.27490	
C	 4.82765	 7.79894	 1.01546	
C	 3.48548	 8.11932	 0.73544	
C	 3.94322	-2.43230	 0.62271	
N	 2.72174	 1.03510	 2.62017	
N	 5.51988	 1.81142	 2.60164	
N	 4.70581	 4.59715	 2.64158	
N	 1.80448	 3.88083	 2.90384	
C	-1.70998	 5.04231	 0.13210	
C	-1.01101	 6.29670	 0.14333	
C	 0.85106	 8.43651	-0.30441	
C	 3.22529	 9.11413	-0.26652	
C	 5.91754	 8.27538	 0.22676	
C	 7.17155	 7.56736	 0.20958	
C	 9.27989	 5.70670	-0.33195	
C	 9.95055	 3.34069	-0.36822	
C	 9.13514	 0.63390	 0.10750	
C	 8.44128	-0.61054	 0.09662	
C	 6.57135	-2.72039	-0.42163	
C	 4.20643	-3.39469	-0.41121	
C	 1.51161	-2.58660	 0.12002	
C	 0.25029	-1.89199	 0.13660	
C	-1.87424	-0.03602	-0.34835	
C	-2.54595	 2.33973	-0.35913	
C	 1.88971	 9.31491	-0.70527	
C	10.12655	 4.66760	-0.79440	
C	 5.53852	-3.56213	-0.86655	
C	-2.74378	 1.00030	-0.78004	
C	 8.16627	 7.87979	-0.76373	
C	 9.22372	 6.97511	-0.97084	
C	10.56615	 2.23457	-1.04715	
C	10.14292	 0.92085	-0.87647	
C	 4.32782	 9.73864	-0.90418	
C	 5.65577	 9.29612	-0.72705	
C	-0.39504	 8.38408	-0.96840	
C	-1.30489	 7.29325	-0.81703	
C	-2.70454	 4.78132	-0.83976	
C	-3.15209	 3.43582	-1.01299	
C	-1.82047	-1.29298	-1.00346	
C	-0.74766	-2.19239	-0.82988	
C	 3.10337	-4.00501	-1.06741	
C	 1.77642	-3.58334	-0.86545	
C	 8.73450	-1.60504	-0.89880	
C	 7.84067	-2.65290	-1.09081	
C	-3.09259	 5.86216	-1.68981	
C	-2.42161	 7.06651	-1.67886	
C	 6.75166	 9.71684	-1.56398	
C	 7.94226	 9.04473	-1.58243	
C	10.55823	-0.17922	-1.72361	
C	 9.89494	-1.36881	-1.73408	
C	 0.67450	-3.99311	-1.69939	
C	-0.52310	-3.33374	-1.68134	
H	 8.72721	 9.35029	-2.27960	
H	 6.59225	10.55530	-2.24753	
H	 4.12593	10.50002	-1.66275	
H	 1.68852	10.06181	-1.47767	
H	-0.60958	 9.13640	-1.73237	
H	-2.70319	 7.84652	-2.39136	
H	-3.89826	 5.70130	-2.41122	
H	-3.89896	 3.23278	-1.78544	
H	-3.47855	 0.78949	-1.56144	
H	-2.56756	-1.51032	-1.77188	
H	-1.31492	-3.62872	-2.37531	
H	 0.83286	-4.81107	-2.40757	
H	 3.30723	-4.74137	-1.84993	
H	 5.73779	-4.27360	-1.67281	
H	 8.04829	-3.39040	-1.87128	
H	10.19742	-2.15351	-2.43298	
H	11.38971	-0.01479	-2.41456	
H	11.30909	 2.45619	-1.81858	
H	10.84286	 4.88261	-1.59227	
H	 9.96305	 7.19995	-1.74473	
H	 1.81381	 3.86671	 3.93320	
H	 3.77635	 2.76883	 4.34216	
Ru	 3.73813	 2.80267	 2.78950	
111
charge=0, mult=5, Total Energy=-3522.48642 Ha
C	-0.89103	 0.25546	 0.64754	
C	-0.73259	 1.56730	 1.21044	
C	-1.54149	 2.60615	 0.65318	
C	 0.40241	 1.88945	 2.08758	
C	-1.22739	 3.95305	 0.93103	
C	-0.18515	 4.20012	 1.82498	
C	 0.61793	 3.23291	 2.40036	
C	 0.50089	 5.42810	 1.84707	
C	 0.15949	 6.46161	 0.96852	
C	 0.07747	-0.73663	 0.92581	
C	 1.11644	-0.40347	 1.80260	
C	 1.37531	 0.87783	 2.30734	
C	 1.72913	 5.25100	 2.45573	
C	 6.13000	 4.79672	 2.40451	
C	 4.12332	 5.92740	 2.45683	
C	 6.72296	 2.39747	 2.31239	
C	 6.30563	 6.04268	 1.83219	
C	 7.02103	 3.76885	 2.09439	
C	 5.07605	 6.72550	 1.85206	
C	 7.61879	 1.44425	 1.81075	
C	 7.32491	 6.38237	 0.94236	
C	 8.15864	 4.09299	 1.22209	
C	 8.68113	 1.70789	 0.93812	
C	 8.30163	 5.40260	 0.66653	
C	 8.98485	 3.06105	 0.66158	
C	 3.29946	-0.20204	 2.26726	
C	 4.65429	-0.48966	 2.00949	
C	 2.33173	-1.08829	 1.78574	
C	 4.97904	-1.62710	 1.16487	
C	 5.65441	 0.46778	 2.26879	
C	 2.58926	-2.14129	 0.90141	
C	 6.29683	-1.77681	 0.61251	
C	 6.94521	 0.22288	 1.79142	
C	 7.28296	-0.80756	 0.90772	
C	 2.76329	 6.16546	 2.18557	
C	 1.13865	 7.44474	 0.71744	
C	 2.44332	 7.29642	 1.28852	
C	 4.82567	 7.78627	 0.97517	
C	 3.47672	 8.10868	 0.72088	
C	 3.93854	-2.44702	 0.60945	
Ru	 3.72204	 2.77952	 2.76891	
N	 2.71866	 1.00214	 2.60907	
N	 5.51331	 1.79731	 2.60964	
N	 4.77667	 4.71283	 2.93653	
N	 1.81067	 3.87639	 2.93710	
C	-1.68762	 5.04384	 0.13795	
C	-0.99773	 6.28733	 0.15790	
C	 0.85289	 8.42794	-0.29790	
C	 3.20562	 9.09648	-0.29392	
C	 5.90389	 8.24801	 0.16834	
C	 7.14481	 7.55329	 0.15068	
C	 9.27453	 5.69666	-0.35792	
C	 9.95327	 3.33772	-0.36181	
C	 9.14278	 0.63378	 0.12670	
C	 8.44855	-0.62223	 0.11205	
C	 6.57793	-2.73430	-0.42195	
C	 4.20612	-3.40838	-0.42506	
C	 1.50295	-2.59574	 0.10186	
C	 0.25220	-1.89215	 0.11351	
C	-1.85689	-0.01766	-0.37929	
C	-2.52044	 2.34512	-0.37455	
C	 1.88096	 9.28665	-0.72377	
C	10.12661	 4.67341	-0.79794	
C	 5.53816	-3.58353	-0.86694	
C	-2.70562	 1.02744	-0.81673	
C	 8.15127	 7.86555	-0.81755	
C	 9.20908	 6.97477	-1.00472	
C	10.57367	 2.23938	-1.02481	
C	10.15060	 0.91685	-0.84834	
C	 4.31579	 9.71675	-0.94923	
C	 5.62920	 9.27978	-0.78717	
C	-0.41542	 8.37157	-0.95760	
C	-1.30333	 7.30936	-0.79869	
C	-2.70471	 4.78031	-0.83387	
C	-3.13548	 3.46652	-1.02260	
C	-1.80486	-1.27721	-1.04400	
C	-0.75058	-2.18013	-0.86518	
C	 3.09402	-4.01891	-1.08075	
C	 1.77327	-3.59251	-0.88528	
C	 8.74586	-1.61141	-0.87475	
C	 7.84680	-2.66801	-1.07410	
C	-3.12485	 5.89768	-1.65187	
C	-2.46401	 7.09072	-1.63486	
C	 6.73393	 9.70555	-1.61939	
C	 7.92354	 9.03837	-1.63409	
C	10.56842	-0.17998	-1.69242	
C	 9.90518	-1.37304	-1.70505	
C	 0.66446	-3.99803	-1.71973	
C	-0.52686	-3.33173	-1.71002	
H	 8.71293	 9.35213	-2.32282	
H	 6.57686	10.54923	-2.29723	
H	 4.10222	10.47611	-1.70697	
H	 1.67514	10.01617	-1.51178	
H	-0.63038	 9.12967	-1.71618	
H	-2.77192	 7.89107	-2.31346	
H	-3.95849	 5.74944	-2.34402	
H	-3.88642	 3.26345	-1.79160	
H	-3.42588	 0.82753	-1.61497	
H	-2.54882	-1.48273	-1.81904	
H	-1.31861	-3.62731	-2.40420	
H	 0.81726	-4.82253	-2.42204	
H	 3.29744	-4.75576	-1.86322	
H	 5.74136	-4.29490	-1.67230	
H	 8.06343	-3.40093	-1.85669	
H	10.21115	-2.15459	-2.40639	
H	11.39951	-0.01487	-2.38394	
H	11.31752	 2.45614	-1.79690	
H	10.84701	 4.88264	-1.59366	
H	 9.95655	 7.19820	-1.77140	
H	 1.78981	 3.85103	 3.96721	
H	 4.80549	 4.70168	 3.96675	
111
charge=0, mult=5, Total Energy=-3522.48736 Ha
C	-0.92069	 0.26195	 0.66350	
C	-0.76329	 1.57960	 1.20826	
C	-1.56611	 2.61255	 0.63062	
C	 0.36825	 1.90932	 2.08648	
C	-1.25293	 3.96211	 0.89555	
C	-0.21966	 4.21553	 1.79879	
C	 0.58421	 3.25295	 2.38266	
C	 0.46395	 5.44288	 1.80958	
C	 0.14258	 6.46694	 0.91744	
C	 0.04793	-0.72300	 0.95564	
C	 1.09233	-0.37577	 1.82367	
C	 1.34371	 0.90374	 2.32388	
C	 1.70094	 5.25818	 2.40038	
C	 6.02799	 4.77134	 2.35936	
C	 4.09786	 5.84764	 2.36684	
C	 6.78802	 2.42071	 2.37854	
C	 6.27756	 6.06106	 1.88001	
C	 7.00734	 3.77528	 2.10856	
C	 5.05793	 6.74034	 1.88566	
C	 7.59156	 1.47185	 1.78490	
C	 7.32387	 6.42347	 1.02329	
C	 8.13802	 4.11908	 1.24326	
C	 8.63042	 1.74096	 0.88981	
C	 8.29545	 5.44806	 0.72054	
C	 8.94487	 3.09449	 0.64973	
C	 3.27346	-0.17345	 2.31737	
C	 4.63733	-0.47911	 2.07195	
C	 2.31108	-1.05671	 1.81852	
C	 4.94594	-1.60963	 1.19348	
C	 5.67147	 0.41676	 2.36096	
C	 2.55948	-2.12570	 0.94924	
C	 6.24589	-1.74859	 0.60704	
C	 6.90536	 0.24061	 1.77392	
C	 7.22966	-0.77236	 0.86745	
C	 2.73173	 6.15256	 2.12368	
C	 1.12726	 7.44683	 0.67294	
C	 2.42363	 7.29983	 1.25850	
C	 4.81057	 7.82315	 1.03053	
C	 3.46570	 8.13349	 0.73266	
C	 3.90225	-2.43525	 0.65223	
N	 2.68408	 1.03473	 2.65023	
N	 5.58688	 1.77229	 2.88760	
N	 4.68774	 4.63370	 2.68046	
N	 1.78239	 3.89491	 2.91118	
C	-1.69524	 5.04429	 0.07970	
C	-1.00424	 6.28457	 0.09058	
C	 0.85611	 8.42704	-0.35089	
C	 3.20771	 9.11830	-0.28227	
C	 5.90066	 8.30418	 0.25492	
C	 7.15349	 7.61109	 0.25293	
C	 9.26942	 5.75326	-0.29339	
C	 9.91986	 3.38250	-0.37460	
C	 9.07970	 0.67274	 0.06180	
C	 8.38062	-0.58140	 0.05063	
C	 6.52130	-2.71532	-0.42848	
C	 4.16244	-3.41041	-0.37303	
C	 1.46566	-2.59455	 0.16400	
C	 0.21760	-1.89295	 0.16586	
C	-1.88640	-0.02292	-0.36258	
C	-2.53482	 2.34132	-0.40409	
C	 1.88645	 9.28946	-0.75250	
C	10.11620	 4.72989	-0.76387	
C	 5.48145	-3.58583	-0.83662	
C	-2.72341	 1.01710	-0.82505	
C	 8.16390	 7.93610	-0.70405	
C	 9.22078	 7.04246	-0.90772	
C	10.51552	 2.29212	-1.06129	
C	10.07471	 0.96008	-0.91253	
C	 4.32094	 9.75637	-0.90521	
C	 5.63787	 9.33520	-0.70394	
C	-0.40266	 8.35921	-1.03547	
C	-1.29244	 7.29781	-0.88230	
C	-2.70138	 4.76936	-0.90445	
C	-3.13463	 3.45643	-1.07826	
C	-1.83905	-1.29692	-1.00231	
C	-0.79025	-2.19855	-0.80481	
C	 3.04499	-4.03893	-1.00396	
C	 1.72766	-3.61216	-0.80472	
C	 8.66685	-1.56547	-0.93513	
C	 7.76681	-2.63866	-1.10547	
C	-3.10539	 5.87811	-1.74334	
C	-2.44162	 7.06940	-1.73284	
C	 6.75381	 9.77814	-1.50999	
C	 7.94709	 9.11744	-1.50955	
C	10.46669	-0.12203	-1.77901	
C	 9.79987	-1.31820	-1.78973	
C	 0.61477	-4.03771	-1.62446	
C	-0.57450	-3.36985	-1.62488	
H	 8.74632	 9.44030	-2.18262	
H	 6.60322	10.62635	-2.18364	
H	 4.12093	10.51508	-1.66722	
H	 1.69556	10.01776	-1.54559	
H	-0.60693	 9.11173	-1.80257	
H	-2.73910	 7.86155	-2.42552	
H	-3.93002	 5.72369	-2.44476	
H	-3.87652	 3.24442	-1.85359	
H	-3.43737	 0.80735	-1.62637	
H	-2.58354	-1.51523	-1.77324	
H	-1.37042	-3.67850	-2.30837	
H	 0.76515	-4.87800	-2.30808	
H	 3.24371	-4.79027	-1.77364	
H	 5.67506	-4.30756	-1.63481	
H	 7.97319	-3.37312	-1.88928	
H	10.08877	-2.09062	-2.50802	
H	11.28085	 0.04802	-2.48915	
H	11.25513	 2.51334	-1.83616	
H	10.83786	 4.95504	-1.55379	
H	 9.96989	 7.27861	-1.66891	
H	 1.73340	 3.91257	 3.94030	
H	 5.62628	 1.74129	 3.91718	
Ru	 3.68473	 2.83367	 2.80520	
109
charge=0, mult=5, Total Energy=-3521.33455 Ha
C	-0.90540	 0.25722	 0.67325	
C	-0.74943	 1.56367	 1.23542	
C	-1.57156	 2.60297	 0.69601	
C	 0.40908	 1.88448	 2.07617	
C	-1.25809	 3.94936	 0.98456	
C	-0.18769	 4.19777	 1.85236	
C	 0.69954	 3.23275	 2.33294	
C	 0.49203	 5.41386	 1.85482	
C	 0.15049	 6.45862	 0.99474	
C	 0.07047	-0.72834	 0.93915	
C	 1.11550	-0.39318	 1.80874	
C	 1.36476	 0.88509	 2.31235	
C	 1.78265	 5.15749	 2.33610	
C	 6.06149	 4.75616	 2.34125	
C	 4.12789	 5.82353	 2.33977	
C	 6.72903	 2.40901	 2.32024	
C	 6.30985	 6.04408	 1.86265	
C	 7.01764	 3.76191	 2.08624	
C	 5.09206	 6.72081	 1.86210	
C	 7.61472	 1.45341	 1.81828	
C	 7.35315	 6.39633	 0.99784	
C	 8.17412	 4.09915	 1.24911	
C	 8.68240	 1.71874	 0.95204	
C	 8.32842	 5.41604	 0.71113	
C	 8.99520	 3.07043	 0.68841	
C	 3.29859	-0.18121	 2.28636	
C	 4.65063	-0.47622	 2.03627	
C	 2.33353	-1.06925	 1.79242	
C	 4.97472	-1.61197	 1.18195	
C	 5.64514	 0.48493	 2.28967	
C	 2.58815	-2.12102	 0.91097	
C	 6.28827	-1.76033	 0.62470	
C	 6.93443	 0.23775	 1.79911	
C	 7.27324	-0.78968	 0.91738	
C	 2.77571	 6.12385	 2.09930	
C	 1.13442	 7.43515	 0.71842	
C	 2.44944	 7.27621	 1.26899	
C	 4.83550	 7.78995	 1.00238	
C	 3.48590	 8.10342	 0.72237	
C	 3.93709	-2.42859	 0.62163	
N	 2.71221	 1.01967	 2.64484	
N	 5.51110	 1.81413	 2.64876	
N	 4.71399	 4.61498	 2.67191	
N	 1.91904	 3.82134	 2.66770	
C	-1.71365	 5.03610	 0.18871	
C	-1.01884	 6.28629	 0.19625	
C	 0.85219	 8.40738	-0.30061	
C	 3.21753	 9.07974	-0.29648	
C	 5.92290	 8.25911	 0.20736	
C	 7.17124	 7.56099	 0.20261	
C	 9.29527	 5.70850	-0.31392	
C	 9.96597	 3.34920	-0.33674	
C	 9.13555	 0.64772	 0.13385	
C	 8.44040	-0.60205	 0.11903	
C	 6.56784	-2.71245	-0.41389	
C	 4.20293	-3.38488	-0.41673	
C	 1.49899	-2.57495	 0.10939	
C	 0.25057	-1.87726	 0.12100	
C	-1.87470	-0.01549	-0.35492	
C	-2.54497	 2.34394	-0.33177	
C	 1.88807	 9.26276	-0.73601	
C	10.14017	 4.67792	-0.76904	
C	 5.53109	-3.55930	-0.86321	
C	-2.72043	 1.02355	-0.78857	
C	 8.17618	 7.87198	-0.77344	
C	 9.23159	 6.97910	-0.96557	
C	10.57672	 2.24745	-1.01203	
C	10.14879	 0.92979	-0.84264	
C	 4.33044	 9.70163	-0.94561	
C	 5.64994	 9.27409	-0.76229	
C	-0.41942	 8.35113	-0.95384	
C	-1.31755	 7.29366	-0.77366	
C	-2.72931	 4.77276	-0.79041	
C	-3.15740	 3.45844	-0.98427	
C	-1.81268	-1.27341	-1.03092	
C	-0.75665	-2.16950	-0.85862	
C	 3.08873	-3.99434	-1.07530	
C	 1.76973	-3.57078	-0.88059	
C	 8.73643	-1.59036	-0.87113	
C	 7.83759	-2.64377	-1.06949	
C	-3.14528	 5.88419	-1.61643	
C	-2.47851	 7.07428	-1.60811	
C	 6.75522	 9.69870	-1.59326	
C	 7.94815	 9.03698	-1.59884	
C	10.56230	-0.16536	-1.69133	
C	 9.89517	-1.35517	-1.70438	
C	 0.66271	-3.97945	-1.71717	
C	-0.53036	-3.31814	-1.70708	
H	 8.73826	 9.34650	-2.28840	
H	 6.59644	10.53520	-2.27949	
H	 4.12359	10.45219	-1.71382	
H	 1.68407	 9.98560	-1.53052	
H	-0.63576	 9.09851	-1.72250	
H	-2.78138	 7.86999	-2.29434	
H	-3.97774	 5.73257	-2.30901	
H	-3.90474	 3.25549	-1.75669	
H	-3.43915	 0.82727	-1.58919	
H	-2.55866	-1.47957	-1.80379	
H	-1.32198	-3.61431	-2.40076	
H	 0.82015	-4.80235	-2.41996	
H	 3.29405	-4.72956	-1.85861	
H	 5.73313	-4.26656	-1.67211	
H	 8.05152	-3.37602	-1.85325	
H	10.19579	-2.13749	-2.40679	
H	11.39290	-0.00033	-2.38307	
H	11.32210	 2.46531	-1.78227	
H	10.85691	 4.88924	-1.56760	
H	 9.97572	 7.20008	-1.73610	
Ru	 3.71409	 2.81820	 2.85623	
111
charge=0, mult=1, Total Energy=-3522.54045 Ha
C	-4.40772	-2.76360	-0.08750	
C	-4.25518	-1.47620	 0.51589	
C	-5.13341	-0.44276	 0.06141	
C	-3.05854	-1.15348	 1.30603	
C	-4.84286	 0.90707	 0.38706	
C	-3.74381	 1.15613	 1.20853	
C	-2.78878	 0.19351	 1.59251	
C	-3.10024	 2.38348	 1.22550	
C	-3.51479	 3.44634	 0.42442	
C	-3.38994	-3.73626	 0.08844	
C	-2.31521	-3.41270	 0.91647	
C	-2.06314	-2.13245	 1.44982	
C	-1.76969	 2.14009	 1.62417	
C	 2.50628	 1.86980	 1.36048	
C	 0.56085	 2.87923	 1.52696	
C	 3.23507	-0.45791	 1.20956	
C	 2.69801	 3.19469	 0.91705	
C	 3.47193	 0.91216	 1.01082	
C	 1.47053	 3.83049	 1.01992	
C	 4.12790	-1.37488	 0.61807	
C	 3.66497	 3.59838	-0.00334	
C	 4.56304	 1.31295	 0.10988	
C	 5.11761	-1.04475	-0.30785	
C	 4.64752	 2.65080	-0.38937	
C	 5.37320	 0.33082	-0.54188	
C	-0.11778	-3.14155	 1.28997	
C	 1.22610	-3.37705	 0.95239	
C	-1.08768	-4.04792	 0.81212	
C	 1.53219	-4.48206	 0.03004	
C	 2.21509	-2.40537	 1.18470	
C	-0.85422	-5.05274	-0.12569	
C	 2.80913	-4.57301	-0.60889	
C	 3.48366	-2.60224	 0.59996	
C	 3.78984	-3.58327	-0.34264	
C	-0.81205	 3.13649	 1.37198	
C	-2.56807	 4.46192	 0.13359	
C	-1.22312	 4.32019	 0.60158	
C	 1.12992	 4.91539	 0.21273	
C	-0.24843	 5.19606	 0.02812	
C	 0.49007	-5.30674	-0.50050	
Ru	 0.25494	-0.15407	 1.95798	
N	-0.71915	-1.97303	 1.70500	
N	 2.07179	-1.09393	 1.58394	
N	 1.20186	 1.68116	 1.76135	
N	-1.58312	 0.79766	 1.86889	
C	-5.37310	 2.00606	-0.34012	
C	-4.71148	 3.27071	-0.32142	
C	-2.93588	 5.45829	-0.82978	
C	-0.60215	 6.19684	-0.93622	
C	 2.14200	 5.43818	-0.63673	
C	 3.40464	 4.78226	-0.74464	
C	 5.53096	 3.00538	-1.46225	
C	 6.26075	 0.67146	-1.61582	
C	 5.54802	-2.06849	-1.19381	
C	 4.88666	-3.33291	-1.21080	
C	 3.05072	-5.47411	-1.69807	
C	 0.71782	-6.21266	-1.58865	
C	-1.96526	-5.50174	-0.88979	
C	-3.22839	-4.84637	-0.78302	
C	-5.41862	-3.02403	-1.07096	
C	-6.14886	-0.68871	-0.92086	
C	-1.95330	 6.35031	-1.29802	
C	 6.36899	 2.01752	-2.01135	
C	 2.01399	-6.32470	-2.12421	
C	-6.31241	-1.99448	-1.42045	
C	 4.33855	 5.15582	-1.77178	
C	 5.39606	 4.30312	-2.06244	
C	 6.86345	-0.39048	-2.37139	
C	 6.48844	-1.72003	-2.22383	
C	 0.45070	 6.87725	-1.63693	
C	 1.78112	 6.48652	-1.55191	
C	-4.24303	 5.39203	-1.42148	
C	-5.09643	 4.31159	-1.23479	
C	-6.43627	 1.74856	-1.27268	
C	-6.83419	 0.43576	-1.49471	
C	-5.36473	-4.26178	-1.79773	
C	-4.28329	-5.13045	-1.71763	
C	-0.41592	-6.83207	-2.21618	
C	-1.72422	-6.45954	-1.93423	
C	 5.15039	-4.28217	-2.25756	
C	 4.27540	-5.34604	-2.43688	
C	-6.93584	 2.88463	-2.02246	
C	-6.30509	 4.09110	-2.00464	
C	 2.82614	 6.97772	-2.42853	
C	 4.03023	 6.35108	-2.53229	
C	 6.88394	-2.77750	-3.13336	
C	 6.25398	-3.98415	-3.14913	
C	-2.87120	-6.87531	-2.71760	
C	-4.07605	-6.24986	-2.61537	
H	 4.77078	 6.71221	-3.25115	
H	 2.60462	 7.83925	-3.06438	
H	 0.16990	 7.65046	-2.35756	
H	-2.22250	 7.09332	-2.05381	
H	-4.51860	 6.16719	-2.14203	
H	-6.67389	 4.90675	-2.63261	
H	-7.80851	 2.73702	-2.66456	
H	-7.61894	 0.23673	-2.23001	
H	-7.06615	-2.18055	-2.19058	
H	-6.14978	-4.45863	-2.53326	
H	-4.90093	-6.54891	-3.26790	
H	-2.73378	-7.67382	-3.45186	
H	-0.22861	-7.53362	-3.03406	
H	 2.18599	-6.99317	-2.97239	
H	 4.45564	-6.04875	-3.25532	
H	 6.53591	-4.73544	-3.89186	
H	 7.66950	-2.56455	-3.86354	
H	 7.55076	-0.11954	-3.17771	
H	 7.02243	 2.27698	-2.84889	
H	 6.08570	 4.56891	-2.86850	
H	 0.51477	-0.69898	 3.41702	
H	 0.15400	 0.25748	 3.47966	
111
charge=0, mult=1, Total Energy=-3522.52368 Ha
C	-0.89882	 0.25950	 0.67291	
C	-0.74613	 1.56639	 1.23177	
C	-1.55499	 2.60143	 0.66389	
C	 0.39788	 1.89256	 2.10624	
C	-1.24376	 3.95496	 0.93103	
C	-0.20253	 4.20882	 1.82666	
C	 0.61858	 3.24281	 2.39364	
C	 0.47828	 5.42902	 1.83730	
C	 0.15350	 6.45995	 0.95281	
C	 0.08021	-0.72805	 0.94945	
C	 1.11863	-0.38966	 1.81587	
C	 1.37965	 0.90092	 2.32794	
C	 1.72730	 5.23040	 2.41149	
C	 6.04951	 4.75200	 2.34559	
C	 4.12094	 5.81555	 2.37326	
C	 6.72125	 2.40410	 2.31071	
C	 6.29887	 6.05262	 1.86566	
C	 7.00465	 3.75953	 2.08155	
C	 5.08482	 6.72297	 1.87974	
C	 7.62002	 1.44184	 1.80578	
C	 7.33299	 6.40247	 1.00106	
C	 8.15820	 4.09914	 1.23511	
C	 8.66847	 1.71182	 0.92717	
C	 8.30964	 5.41653	 0.70270	
C	 8.97495	 3.07294	 0.66245	
C	 3.29889	-0.17824	 2.29897	
C	 4.64733	-0.46561	 2.04178	
C	 2.32773	-1.06870	 1.80097	
C	 4.97144	-1.61409	 1.18245	
C	 5.64979	 0.48418	 2.29238	
C	 2.58041	-2.12099	 0.92465	
C	 6.27807	-1.76167	 0.61752	
C	 6.94481	 0.23189	 1.79432	
C	 7.27287	-0.78949	 0.90367	
C	 2.76257	 6.13134	 2.14423	
C	 1.14340	 7.43940	 0.70633	
C	 2.44480	 7.28758	 1.28237	
C	 4.83283	 7.79521	 1.02507	
C	 3.48012	 8.11217	 0.74246	
C	 3.93476	-2.42882	 0.63187	
N	 2.72478	 1.03009	 2.64223	
N	 5.51418	 1.81568	 2.62446	
N	 4.71745	 4.59975	 2.67758	
N	 1.81423	 3.87501	 2.82632	
C	-1.68458	 5.03173	 0.12077	
C	-0.98836	 6.27991	 0.13172	
C	 0.87080	 8.40972	-0.31842	
C	 3.22059	 9.09287	-0.27307	
C	 5.91446	 8.26791	 0.22893	
C	 7.15703	 7.57394	 0.21529	
C	 9.26745	 5.71342	-0.32307	
C	 9.92971	 3.35302	-0.36854	
C	 9.11578	 0.64807	 0.09953	
C	 8.41961	-0.59968	 0.08791	
C	 6.54970	-2.70696	-0.42441	
C	 4.19366	-3.38612	-0.40454	
C	 1.49718	-2.57742	 0.12524	
C	 0.25316	-1.88592	 0.13917	
C	-1.86158	-0.02166	-0.35393	
C	-2.51570	 2.33695	-0.37193	
C	 1.90537	 9.26775	-0.73555	
C	10.10171	 4.68559	-0.79477	
C	 5.50990	-3.54856	-0.86919	
C	-2.69832	 1.01164	-0.80864	
C	 8.16802	 7.89301	-0.75752	
C	 9.21149	 7.00094	-0.96161	
C	10.53940	 2.25114	-1.05737	
C	10.11765	 0.93693	-0.88887	
C	 4.33743	 9.72957	-0.91458	
C	 5.64569	 9.30468	-0.73063	
C	-0.38512	 8.34414	-1.00501	
C	-1.27736	 7.28712	-0.84665	
C	-2.68592	 4.76125	-0.86897	
C	-3.11510	 3.44885	-1.04813	
C	-1.81064	-1.29783	-1.01226	
C	-0.76284	-2.18974	-0.83200	
C	 3.07400	-4.00780	-1.05906	
C	 1.76485	-3.59221	-0.85913	
C	 8.70804	-1.58986	-0.91224	
C	 7.81279	-2.63652	-1.10285	
C	-3.09054	 5.87021	-1.70934	
C	-2.42717	 7.05999	-1.69871	
C	 6.76072	 9.74537	-1.54632	
C	 7.94822	 9.08027	-1.55992	
C	10.52748	-0.16087	-1.74260	
C	 9.86415	-1.35009	-1.75351	
C	 0.64509	-4.01911	-1.67513	
C	-0.54529	-3.35916	-1.66137	
H	 8.74472	 9.40248	-2.23626	
H	 6.60791	10.59905	-2.21232	
H	 4.12720	10.49057	-1.67132	
H	 1.71028	 9.99220	-1.53097	
H	-0.58642	 9.09445	-1.77483	
H	-2.72296	 7.85316	-2.39066	
H	-3.91519	 5.71439	-2.41017	
H	-3.85348	 3.23607	-1.82636	
H	-3.41110	 0.80785	-1.61238	
H	-2.56239	-1.50900	-1.77789	
H	-1.34712	-3.66964	-2.33687	
H	 0.79463	-4.85686	-2.36179	
H	 3.28214	-4.75123	-1.83377	
H	 5.70594	-4.25400	-1.68153	
H	 8.01486	-3.37060	-1.88795	
H	10.16294	-2.13230	-2.45676	
H	11.35515	 0.00561	-2.43759	
H	11.27634	 2.47617	-1.83350	
H	10.81064	 4.90024	-1.59933	
H	 9.95856	 7.22509	-1.72825	
H	 2.09728	 3.70840	 3.82361	
H	 3.85981	 2.71620	 4.41172	
Ru	 3.76370	 2.79153	 2.85919	
111
charge=0, mult=1, Total Energy=-3522.47352 Ha
C	-0.89521	 0.26726	 0.65453	
C	-0.74430	 1.57112	 1.21921	
C	-1.55672	 2.61179	 0.67072	
C	 0.40847	 1.89130	 2.07796	
C	-1.24562	 3.96464	 0.95668	
C	-0.19065	 4.21156	 1.83577	
C	 0.65508	 3.23589	 2.35648	
C	 0.49054	 5.42726	 1.85449	
C	 0.14785	 6.47042	 0.99120	
C	 0.08429	-0.72166	 0.92886	
C	 1.12200	-0.38499	 1.79795	
C	 1.37982	 0.90416	 2.30500	
C	 1.75820	 5.20844	 2.39416	
C	 6.09793	 4.78320	 2.36536	
C	 4.12095	 5.88238	 2.39603	
C	 6.70556	 2.41715	 2.31468	
C	 6.30425	 6.05649	 1.84228	
C	 7.01380	 3.76858	 2.08903	
C	 5.08554	 6.73276	 1.85718	
C	 7.60478	 1.45695	 1.81001	
C	 7.33330	 6.40114	 0.96570	
C	 8.16538	 4.10236	 1.23323	
C	 8.66786	 1.71662	 0.94474	
C	 8.31043	 5.41430	 0.68389	
C	 8.98190	 3.07287	 0.67182	
C	 3.30060	-0.17170	 2.28796	
C	 4.64640	-0.46185	 2.03938	
C	 2.33163	-1.06159	 1.78822	
C	 4.97506	-1.61305	 1.18591	
C	 5.63843	 0.49209	 2.29252	
C	 2.58503	-2.11619	 0.91320	
C	 6.28470	-1.76118	 0.63296	
C	 6.93200	 0.24517	 1.79701	
C	 7.27398	-0.78464	 0.92229	
C	 2.76923	 6.14577	 2.14499	
C	 1.13353	 7.45293	 0.72979	
C	 2.44177	 7.30116	 1.28743	
C	 4.83047	 7.79985	 0.99357	
C	 3.47593	 8.11755	 0.73106	
C	 3.94090	-2.42661	 0.62834	
Ru	 3.72367	 2.77456	 2.87052	
N	 2.72779	 1.04213	 2.62644	
N	 5.48655	 1.82447	 2.63231	
N	 4.74201	 4.65135	 2.73732	
N	 1.87660	 3.83413	 2.72823	
C	-1.69999	 5.05036	 0.16363	
C	-1.00712	 6.29705	 0.18157	
C	 0.85061	 8.42635	-0.28839	
C	 3.20689	 9.09496	-0.28726	
C	 5.90589	 8.25931	 0.18611	
C	 7.15038	 7.56332	 0.17162	
C	 9.26987	 5.70264	-0.34543	
C	 9.94634	 3.34595	-0.35439	
C	 9.12763	 0.64362	 0.13319	
C	 8.43278	-0.60158	 0.12151	
C	 6.56587	-2.71351	-0.40129	
C	 4.20612	-3.38361	-0.40599	
C	 1.50572	-2.56853	 0.10752	
C	 0.26046	-1.87484	 0.11574	
C	-1.85580	-0.00580	-0.37538	
C	-2.52128	 2.35415	-0.36158	
C	 1.88304	 9.27597	-0.72490	
C	10.11513	 4.67208	-0.79529	
C	 5.52941	-3.55136	-0.85530	
C	-2.69585	 1.03388	-0.81582	
C	 8.15389	 7.87012	-0.80854	
C	 9.20325	 6.97836	-1.00092	
C	10.56787	 2.23597	-1.02046	
C	10.14515	 0.92423	-0.84218	
C	 4.31845	 9.71469	-0.94969	
C	 5.62954	 9.28423	-0.78024	
C	-0.41957	 8.37018	-0.95245	
C	-1.30902	 7.31487	-0.78448	
C	-2.71220	 4.78503	-0.81971	
C	-3.13486	 3.47479	-1.01598	
C	-1.79775	-1.27564	-1.04423	
C	-0.74932	-2.16931	-0.86384	
C	 3.08971	-3.99797	-1.07075	
C	 1.77928	-3.57796	-0.87931	
C	 8.73456	-1.60307	-0.86476	
C	 7.84077	-2.64871	-1.06113	
C	-3.13243	 5.90472	-1.63856	
C	-2.47221	 7.09570	-1.62127	
C	 6.73648	 9.70906	-1.61443	
C	 7.92452	 9.04333	-1.62822	
C	10.56902	-0.18302	-1.67716	
C	 9.90529	-1.37197	-1.68813	
C	 0.66480	-3.99512	-1.70771	
C	-0.52479	-3.33258	-1.70002	
H	 8.71401	 9.35538	-2.31739	
H	 6.57843	10.55163	-2.29321	
H	 4.10316	10.46843	-1.71231	
H	 1.67854	 9.99835	-1.51988	
H	-0.63133	 9.12459	-1.71536	
H	-2.77925	 7.89681	-2.29918	
H	-3.96598	 5.75600	-2.33049	
H	-3.87877	 3.26990	-1.79110	
H	-3.40857	 0.83793	-1.62173	
H	-2.54359	-1.48222	-1.81696	
H	-1.32028	-3.63725	-2.38572	
H	 0.81778	-4.82793	-2.39972	
H	 3.30054	-4.73834	-1.84771	
H	 5.73167	-4.25832	-1.66482	
H	 8.05349	-3.38831	-1.83828	
H	10.21578	-2.16085	-2.37883	
H	11.40843	-0.02380	-2.35970	
H	11.31415	 2.45273	-1.78997	
H	10.82749	 4.87974	-1.59856	
H	 9.94616	 7.19529	-1.77369	
H	 2.24551	 3.57849	 3.74383	
H	 4.56660	 4.26510	 3.75241	
109
charge=0, mult=1, Total Energy=-3521.34152 Ha
C	-0.89103	 0.26323	 0.66463	
C	-0.73556	 1.56777	 1.23103	
C	-1.55664	 2.60584	 0.68783	
C	 0.42079	 1.88777	 2.08330	
C	-1.24859	 3.95947	 0.98179	
C	-0.19391	 4.21010	 1.85850	
C	 0.70741	 3.23872	 2.34214	
C	 0.48100	 5.42100	 1.86922	
C	 0.14627	 6.46174	 1.00393	
C	 0.08429	-0.73128	 0.93552	
C	 1.11739	-0.40634	 1.81369	
C	 1.37545	 0.88450	 2.32068	
C	 1.77755	 5.15855	 2.35890	
C	 6.05114	 4.75716	 2.35008	
C	 4.13131	 5.82746	 2.36240	
C	 6.72054	 2.40306	 2.32884	
C	 6.30835	 6.05781	 1.86832	
C	 7.00576	 3.75869	 2.09326	
C	 5.09748	 6.73287	 1.87619	
C	 7.62036	 1.44124	 1.82375	
C	 7.33947	 6.39968	 0.99442	
C	 8.16008	 4.09527	 1.24459	
C	 8.67257	 1.70884	 0.94895	
C	 8.31405	 5.41040	 0.70247	
C	 8.98000	 3.06785	 0.68006	
C	 3.29553	-0.18562	 2.30854	
C	 4.64872	-0.46901	 2.05685	
C	 2.32839	-1.08122	 1.80589	
C	 4.97595	-1.61590	 1.19437	
C	 5.65022	 0.48307	 2.31211	
C	 2.58650	-2.12602	 0.91948	
C	 6.28515	-1.76528	 0.63693	
C	 6.94531	 0.23033	 1.81311	
C	 7.27752	-0.79317	 0.92652	
C	 2.77780	 6.11580	 2.11988	
C	 1.13772	 7.43953	 0.73066	
C	 2.44837	 7.27946	 1.28151	
C	 4.83727	 7.79478	 1.01106	
C	 3.48052	 8.10529	 0.73437	
C	 3.94255	-2.43098	 0.63358	
N	 2.70761	 1.01346	 2.65150	
N	 5.51868	 1.81170	 2.65567	
N	 4.71939	 4.62161	 2.67934	
N	 1.91061	 3.82336	 2.67539	
C	-1.70393	 5.04359	 0.18394	
C	-1.00923	 6.28983	 0.19502	
C	 0.85649	 8.40731	-0.28977	
C	 3.21359	 9.07714	-0.28601	
C	 5.91261	 8.25666	 0.20519	
C	 7.15876	 7.56178	 0.19691	
C	 9.27049	 5.70008	-0.32628	
C	 9.94063	 3.34332	-0.34869	
C	 9.12570	 0.64040	 0.12903	
C	 8.43082	-0.60565	 0.11786	
C	 6.56372	-2.71290	-0.40303	
C	 4.20693	-3.38281	-0.40620	
C	 1.50931	-2.57243	 0.10730	
C	 0.26309	-1.87775	 0.11533	
C	-1.84997	-0.00671	-0.36718	
C	-2.51979	 2.35014	-0.34362	
C	 1.89068	 9.25287	-0.73211	
C	10.11133	 4.66973	-0.78611	
C	 5.52857	-3.54982	-0.85907	
C	-2.69171	 1.03220	-0.80554	
C	 8.16265	 7.86975	-0.78487	
C	 9.20959	 6.97777	-0.98006	
C	10.55770	 2.23692	-1.02571	
C	10.13663	 0.92439	-0.85293	
C	 4.32571	 9.70133	-0.94710	
C	 5.63680	 9.27828	-0.76798	
C	-0.41589	 8.35369	-0.95444	
C	-1.30922	 7.30452	-0.77817	
C	-2.71724	 4.77842	-0.80078	
C	-3.13849	 3.46934	-0.99788	
C	-1.79071	-1.27164	-1.04535	
C	-0.74313	-2.16692	-0.86987	
C	 3.09343	-3.99419	-1.07671	
C	 1.78280	-3.57486	-0.88626	
C	 8.72819	-1.60117	-0.87569	
C	 7.83420	-2.64647	-1.07006	
C	-3.13881	 5.89702	-1.62139	
C	-2.47607	 7.08619	-1.61065	
C	 6.74641	 9.70653	-1.59733	
C	 7.93545	 9.04348	-1.60523	
C	10.55582	-0.17801	-1.69634	
C	 9.89278	-1.36699	-1.70700	
C	 0.67145	-3.98713	-1.72127	
C	-0.51771	-3.32440	-1.71345	
H	 8.72793	 9.35639	-2.29063	
H	 6.58922	10.54876	-2.27681	
H	 4.11079	10.45283	-1.71212	
H	 1.68767	 9.97217	-1.53042	
H	-0.62617	 9.10619	-1.71974	
H	-2.78349	 7.88608	-2.28989	
H	-3.97526	 5.74723	-2.30962	
H	-3.88333	 3.26277	-1.77166	
H	-3.40419	 0.83781	-1.61209	
H	-2.53649	-1.47329	-1.81949	
H	-1.31171	-3.62398	-2.40303	
H	 0.82729	-4.81583	-2.41749	
H	 3.30669	-4.73039	-1.85691	
H	 5.72961	-4.25349	-1.67169	
H	 8.04215	-3.38379	-1.85061	
H	10.19801	-2.15361	-2.40252	
H	11.39043	-0.01483	-2.38378	
H	11.30062	 2.45837	-1.79721	
H	10.82184	 4.87923	-1.59060	
H	 9.95356	 7.19421	-1.75194	
Ru	 3.71447	 2.81689	 2.82509	
111
charge=0, mult=3, Total Energy=-3522.50348 Ha
C	-4.40551	-2.75505	-0.08922	
C	-4.25563	-1.46842	 0.51233	
C	-5.13987	-0.43598	 0.06128	
C	-3.05606	-1.14352	 1.29783	
C	-4.85336	 0.91083	 0.38441	
C	-3.74634	 1.16234	 1.19943	
C	-2.79018	 0.20153	 1.57843	
C	-3.10565	 2.38989	 1.21474	
C	-3.52605	 3.45711	 0.41988	
C	-3.38460	-3.72679	 0.08765	
C	-2.30936	-3.39995	 0.91409	
C	-2.05828	-2.12353	 1.44779	
C	-1.77196	 2.14720	 1.60255	
C	 2.50985	 1.87308	 1.35929	
C	 0.55832	 2.88848	 1.52270	
C	 3.23564	-0.45859	 1.19091	
C	 2.70226	 3.18960	 0.91400	
C	 3.47797	 0.91326	 1.00165	
C	 1.46269	 3.83448	 1.01778	
C	 4.13177	-1.37785	 0.60721	
C	 3.66955	 3.59090	 0.00069	
C	 4.56513	 1.30892	 0.10879	
C	 5.13051	-1.04990	-0.31148	
C	 4.65164	 2.64359	-0.38662	
C	 5.38733	 0.31794	-0.54361	
C	-0.11156	-3.13533	 1.28376	
C	 1.23192	-3.37390	 0.93870	
C	-1.08027	-4.03831	 0.80923	
C	 1.53812	-4.48196	 0.02099	
C	 2.21911	-2.40605	 1.16575	
C	-0.84999	-5.04443	-0.12888	
C	 2.81805	-4.57732	-0.61487	
C	 3.48886	-2.60452	 0.58976	
C	 3.79789	-3.59261	-0.34931	
C	-0.81713	 3.14912	 1.35961	
C	-2.58699	 4.46963	 0.12973	
C	-1.22826	 4.32498	 0.59668	
C	 1.12196	 4.91701	 0.21574	
C	-0.25561	 5.19866	 0.02751	
C	 0.49445	-5.30236	-0.50718	
Ru	 0.25870	-0.14268	 1.93650	
N	-0.70891	-1.95938	 1.69937	
N	 2.07396	-1.09110	 1.55669	
N	 1.19851	 1.68370	 1.76100	
N	-1.58121	 0.81064	 1.84271	
C	-5.38772	 2.01066	-0.33973	
C	-4.73181	 3.27854	-0.32016	
C	-2.95923	 5.47261	-0.82388	
C	-0.61238	 6.21686	-0.92710	
C	 2.14355	 5.45090	-0.62844	
C	 3.41538	 4.78866	-0.73607	
C	 5.55460	 3.00521	-1.44926	
C	 6.28592	 0.65843	-1.60703	
C	 5.56489	-2.08216	-1.19406	
C	 4.89832	-3.34423	-1.21382	
C	 3.05690	-5.48207	-1.70377	
C	 0.71962	-6.21417	-1.59361	
C	-1.96149	-5.49636	-0.88943	
C	-3.22633	-4.83915	-0.78110	
C	-5.42141	-3.02153	-1.06854	
C	-6.15883	-0.68701	-0.91848	
C	-1.97987	 6.38136	-1.27647	
C	 6.41301	 2.01025	-1.98843	
C	 2.01797	-6.32993	-2.12790	
C	-6.32014	-1.99306	-1.41536	
C	 4.33285	 5.15921	-1.75061	
C	 5.43142	 4.28584	-2.03519	
C	 6.88923	-0.40207	-2.35826	
C	 6.50570	-1.73629	-2.21744	
C	 0.42321	 6.89461	-1.61002	
C	 1.79270	 6.48206	-1.53506	
C	-4.26554	 5.40595	-1.41024	
C	-5.11845	 4.31640	-1.22832	
C	-6.45096	 1.75085	-1.27057	
C	-6.84620	 0.43445	-1.49198	
C	-5.36784	-4.25860	-1.79055	
C	-4.28272	-5.12630	-1.71071	
C	-0.41402	-6.83266	-2.21558	
C	-1.72301	-6.45626	-1.93053	
C	 5.16031	-4.29292	-2.26061	
C	 4.28066	-5.35612	-2.44163	
C	-6.95055	 2.88335	-2.02208	
C	-6.32237	 4.09310	-2.00174	
C	 2.79669	 6.94028	-2.43378	
C	 4.02017	 6.30302	-2.53781	
C	 6.89650	-2.78951	-3.13135	
C	 6.26164	-3.99546	-3.15214	
C	-2.87106	-6.87204	-2.71009	
C	-4.07652	-6.24606	-2.60626	
H	 4.73759	 6.63758	-3.29183	
H	 2.56386	 7.76958	-3.10703	
H	 0.15421	 7.67138	-2.33088	
H	-2.25149	 7.13933	-2.01590	
H	-4.54566	 6.18210	-2.12793	
H	-6.69144	 4.90681	-2.63213	
H	-7.81980	 2.73357	-2.66832	
H	-7.63156	 0.23388	-2.22633	
H	-7.07669	-2.18276	-2.18194	
H	-6.15380	-4.45927	-2.52405	
H	-4.90203	-6.54634	-3.25752	
H	-2.73584	-7.67116	-3.44419	
H	-0.23087	-7.53614	-3.03270	
H	 2.18834	-7.00109	-2.97436	
H	 4.46042	-6.05833	-3.26069	
H	 6.53984	-4.74348	-3.89957	
H	 7.68117	-2.57635	-3.86245	
H	 7.58157	-0.13311	-3.16089	
H	 7.08389	 2.27535	-2.80982	
H	 6.11943	 4.56218	-2.83870	
H	 0.76541	-0.48952	 3.39344	
H	-0.08061	 0.07553	 3.46491	
111
charge=0, mult=3, Total Energy=-3522.51428 Ha
C	-0.89321	 0.26787	 0.66158	
C	-0.74256	 1.57640	 1.22436	
C	-1.55462	 2.61061	 0.66550	
C	 0.39592	 1.90336	 2.10084	
C	-1.24540	 3.95878	 0.94107	
C	-0.20559	 4.20819	 1.83628	
C	 0.60835	 3.24158	 2.40899	
C	 0.47659	 5.43269	 1.84716	
C	 0.14863	 6.46053	 0.96334	
C	 0.08508	-0.71738	 0.93653	
C	 1.12823	-0.37389	 1.80609	
C	 1.37900	 0.90185	 2.31952	
C	 1.72231	 5.24111	 2.42667	
C	 6.04580	 4.73589	 2.31586	
C	 4.11728	 5.81524	 2.35915	
C	 6.73525	 2.39243	 2.30617	
C	 6.29378	 6.02922	 1.84807	
C	 7.01520	 3.74384	 2.06487	
C	 5.07486	 6.70653	 1.86713	
C	 7.64193	 1.42952	 1.81716	
C	 7.33384	 6.38335	 0.98455	
C	 8.16489	 4.08343	 1.22768	
C	 8.69077	 1.70135	 0.93845	
C	 8.31252	 5.40172	 0.68942	
C	 8.99193	 3.05636	 0.66605	
C	 3.31121	-0.17161	 2.27734	
C	 4.66679	-0.47003	 2.03020	
C	 2.34515	-1.05497	 1.78765	
C	 4.98887	-1.61440	 1.17857	
C	 5.66713	 0.47599	 2.29016	
C	 2.59759	-2.11330	 0.91059	
C	 6.30136	-1.76980	 0.62359	
C	 6.96654	 0.21788	 1.80678	
C	 7.29352	-0.80504	 0.91637	
C	 2.75061	 6.12931	 2.13683	
C	 1.13438	 7.43653	 0.70835	
C	 2.43684	 7.28198	 1.27462	
C	 4.82541	 7.78720	 1.01159	
C	 3.47507	 8.10554	 0.73113	
C	 3.94936	-2.42567	 0.62142	
N	 2.72923	 1.03480	 2.62679	
N	 5.52989	 1.80576	 2.61980	
N	 4.71038	 4.59131	 2.65040	
N	 1.80888	 3.87838	 2.92251	
C	-1.69486	 5.04583	 0.13476	
C	-1.00602	 6.28197	 0.14579	
C	 0.85608	 8.41669	-0.31278	
C	 3.21284	 9.08626	-0.28315	
C	 5.90476	 8.25690	 0.21803	
C	 7.16002	 7.55638	 0.20386	
C	 9.27340	 5.69838	-0.33459	
C	 9.95113	 3.33837	-0.36469	
C	 9.14100	 0.62881	 0.11404	
C	 8.44868	-0.61279	 0.10307	
C	 6.57361	-2.71956	-0.41852	
C	 4.21007	-3.38468	-0.41410	
C	 1.51479	-2.57103	 0.11446	
C	 0.25913	-1.87141	 0.12826	
C	-1.85721	-0.01063	-0.36443	
C	-2.52671	 2.34600	-0.36693	
C	 1.88203	 9.26652	-0.73457	
C	10.12154	 4.66299	-0.79589	
C	 5.53982	-3.55526	-0.86841	
C	-2.70685	 1.03263	-0.80825	
C	 8.15783	 7.86918	-0.77056	
C	 9.21248	 6.97191	-0.97526	
C	10.56880	 2.22975	-1.04295	
C	10.14926	 0.91721	-0.87132	
C	 4.31845	 9.70984	-0.92924	
C	 5.63653	 9.27952	-0.74549	
C	-0.41732	 8.35736	-0.98202	
C	-1.30535	 7.30328	-0.82105	
C	-2.71335	 4.77646	-0.84378	
C	-3.14126	 3.46900	-1.02570	
C	-1.80109	-1.26971	-1.02779	
C	-0.74386	-2.16728	-0.84769	
C	 3.10008	-3.99374	-1.07189	
C	 1.78089	-3.57063	-0.87209	
C	 8.74098	-1.60840	-0.89383	
C	 7.84620	-2.65245	-1.08692	
C	-3.13270	 5.89389	-1.66715	
C	-2.46991	 7.08350	-1.65636	
C	 6.74158	 9.70711	-1.57455	
C	 7.93170	 9.04107	-1.58688	
C	10.56646	-0.18401	-1.71756	
C	 9.90343	-1.37310	-1.72811	
C	 0.67179	-3.98243	-1.70349	
C	-0.52039	-3.32022	-1.69134	
H	 8.72134	 9.35342	-2.27585	
H	 6.58377	10.54899	-2.25431	
H	 4.11164	10.46429	-1.69348	
H	 1.68482	 9.99392	-1.52682	
H	-0.62793	 9.11532	-1.74190	
H	-2.77735	 7.88306	-2.33589	
H	-3.96877	 5.74413	-2.35576	
H	-3.89084	 3.25961	-1.79420	
H	-3.42306	 0.82900	-1.60902	
H	-2.54500	-1.47940	-1.80148	
H	-1.31434	-3.61859	-2.38148	
H	 0.82668	-4.80811	-2.40355	
H	 3.30416	-4.73046	-1.85401	
H	 5.73739	-4.26234	-1.67885	
H	 8.05279	-3.38930	-1.86839	
H	10.20669	-2.15854	-2.42582	
H	11.39900	-0.01979	-2.40725	
H	11.31064	 2.45201	-1.81535	
H	10.83326	 4.87724	-1.59799	
H	 9.95227	 7.19661	-1.74876	
H	 1.80854	 3.86946	 3.95174	
H	 3.77206	 2.77093	 4.36281	
Ru	 3.74333	 2.80022	 2.80961	
111
charge=0, mult=3, Total Energy=-3522.49604 Ha
C	-0.88448	 0.26023	 0.63742	
C	-0.73139	 1.56989	 1.20105	
C	-1.54186	 2.60930	 0.64477	
C	 0.40338	 1.89205	 2.07835	
C	-1.22958	 3.95863	 0.92766	
C	-0.18698	 4.20454	 1.82008	
C	 0.62631	 3.23183	 2.37974	
C	 0.50093	 5.42691	 1.84730	
C	 0.15628	 6.46582	 0.97703	
C	 0.08947	-0.73124	 0.91869	
C	 1.12413	-0.39692	 1.79460	
C	 1.38377	 0.89004	 2.30083	
C	 1.73380	 5.24358	 2.45204	
C	 6.12177	 4.79494	 2.38439	
C	 4.12352	 5.92511	 2.45410	
C	 6.70807	 2.40480	 2.30377	
C	 6.30520	 6.05084	 1.82804	
C	 7.01624	 3.77255	 2.08435	
C	 5.07792	 6.72995	 1.85369	
C	 7.60791	 1.44663	 1.80202	
C	 7.32390	 6.39005	 0.93870	
C	 8.15438	 4.09555	 1.21209	
C	 8.66722	 1.70656	 0.93073	
C	 8.29943	 5.40630	 0.65752	
C	 8.97521	 3.06219	 0.65114	
C	 3.30245	-0.20134	 2.28306	
C	 4.65138	-0.48059	 2.02518	
C	 2.33575	-1.08227	 1.78879	
C	 4.98014	-1.63197	 1.17688	
C	 5.65062	 0.46733	 2.28331	
C	 2.59087	-2.14011	 0.91029	
C	 6.29265	-1.77977	 0.62640	
C	 6.93803	 0.22649	 1.79419	
C	 7.28052	-0.80739	 0.91712	
C	 2.76567	 6.15784	 2.18060	
C	 1.13755	 7.44942	 0.72613	
C	 2.44298	 7.29845	 1.29294	
C	 4.82700	 7.79502	 0.98354	
C	 3.47546	 8.11448	 0.72956	
C	 3.94323	-2.44748	 0.62298	
Ru	 3.72986	 2.76188	 2.86035	
N	 2.72128	 1.01826	 2.61235	
N	 5.50179	 1.81063	 2.60930	
N	 4.77330	 4.69930	 2.89364	
N	 1.82276	 3.85771	 2.89433	
C	-1.69298	 5.05030	 0.14115	
C	-0.99838	 6.29181	 0.16326	
C	 0.85095	 8.43392	-0.28452	
C	 3.20423	 9.10299	-0.28134	
C	 5.90273	 8.25418	 0.17248	
C	 7.14634	 7.56302	 0.15297	
C	 9.26783	 5.69724	-0.37027	
C	 9.94180	 3.33687	-0.37326	
C	 9.13301	 0.62802	 0.12613	
C	 8.43729	-0.62071	 0.11445	
C	 6.57396	-2.73694	-0.40801	
C	 4.21054	-3.40835	-0.41171	
C	 1.51148	-2.58835	 0.10330	
C	 0.26310	-1.89194	 0.11230	
C	-1.84751	-0.01270	-0.39090	
C	-2.51551	 2.34891	-0.38636	
C	 1.87985	 9.29033	-0.71389	
C	10.11804	 4.66828	-0.80957	
C	 5.53557	-3.57471	-0.85973	
C	-2.69629	 1.02757	-0.82825	
C	 8.15003	 7.87084	-0.82030	
C	 9.20472	 6.97895	-1.01289	
C	10.56615	 2.22707	-1.03041	
C	10.14330	 0.91118	-0.85007	
C	 4.31284	 9.72345	-0.94098	
C	 5.62693	 9.28860	-0.78146	
C	-0.41647	 8.37872	-0.94742	
C	-1.30545	 7.31758	-0.79060	
C	-2.70605	 4.78550	-0.83518	
C	-3.13413	 3.47266	-1.02973	
C	-1.79243	-1.28335	-1.05067	
C	-0.74156	-2.18048	-0.86811	
C	 3.09796	-4.01820	-1.07622	
C	 1.78396	-3.59508	-0.88355	
C	 8.73851	-1.62015	-0.87132	
C	 7.84348	-2.67032	-1.06806	
C	-3.12608	 5.90755	-1.64867	
C	-2.46583	 7.10090	-1.62771	
C	 6.73049	 9.71486	-1.61518	
C	 7.91974	 9.04695	-1.63320	
C	10.56573	-0.19386	-1.68666	
C	 9.90389	-1.38554	-1.69795	
C	 0.67233	-4.00617	-1.71529	
C	-0.51712	-3.34043	-1.70668	
H	 8.70721	 9.36279	-2.32328	
H	 6.57286	10.56005	-2.29095	
H	 4.09677	10.48457	-1.69633	
H	 1.67315	10.02154	-1.50029	
H	-0.63117	 9.13991	-1.70307	
H	-2.77398	 7.90355	-2.30347	
H	-3.95947	 5.76273	-2.34191	
H	-3.88126	 3.27122	-1.80272	
H	-3.41083	 0.82742	-1.63141	
H	-2.53502	-1.49120	-1.82632	
H	-1.31056	-3.64101	-2.39682	
H	 0.82482	-4.83545	-2.41180	
H	 3.30630	-4.75722	-1.85531	
H	 5.73808	-4.28353	-1.66791	
H	 8.05748	-3.40806	-1.84680	
H	10.21333	-2.17160	-2.39248	
H	11.40161	-0.03288	-2.37339	
H	11.31071	 2.44086	-1.80256	
H	10.83414	 4.87395	-1.60991	
H	 9.94834	 7.20096	-1.78359	
H	 1.85138	 3.79180	 3.92696	
H	 4.77949	 4.62269	 3.92615	
111
charge=0, mult=3, Total Energy=-3522.50204 Ha
C	-0.91147	 0.26092	 0.65414	
C	-0.75639	 1.57882	 1.20056	
C	-1.56220	 2.61228	 0.62620	
C	 0.37435	 1.90844	 2.07767	
C	-1.25141	 3.96112	 0.89374	
C	-0.21736	 4.21460	 1.79597	
C	 0.58850	 3.25204	 2.37665	
C	 0.46434	 5.44379	 1.81134	
C	 0.14210	 6.47007	 0.92327	
C	 0.05798	-0.72340	 0.94780	
C	 1.10004	-0.37546	 1.81807	
C	 1.35053	 0.90401	 2.31626	
C	 1.70213	 5.25790	 2.40168	
C	 6.02837	 4.76443	 2.35325	
C	 4.09942	 5.84434	 2.36874	
C	 6.79099	 2.41649	 2.38083	
C	 6.28105	 6.05174	 1.87704	
C	 7.00605	 3.76438	 2.10343	
C	 5.06152	 6.73326	 1.88330	
C	 7.59924	 1.46295	 1.78897	
C	 7.32666	 6.41341	 1.01668	
C	 8.14046	 4.10767	 1.23659	
C	 8.63704	 1.73040	 0.89518	
C	 8.29744	 5.43391	 0.71142	
C	 8.94883	 3.08325	 0.64984	
C	 3.27972	-0.17592	 2.32161	
C	 4.64694	-0.47915	 2.07700	
C	 2.31967	-1.05691	 1.81801	
C	 4.95780	-1.61229	 1.19743	
C	 5.67697	 0.41090	 2.37032	
C	 2.56874	-2.12583	 0.94820	
C	 6.25847	-1.75320	 0.61673	
C	 6.91715	 0.23391	 1.78236	
C	 7.24295	-0.77847	 0.87990	
C	 2.73319	 6.15209	 2.12507	
C	 1.12737	 7.44897	 0.67912	
C	 2.42580	 7.29894	 1.26231	
C	 4.81588	 7.81599	 1.02982	
C	 3.47001	 8.13058	 0.73472	
C	 3.91572	-2.43566	 0.65308	
N	 2.69352	 1.03545	 2.64452	
N	 5.59149	 1.76817	 2.89694	
N	 4.68391	 4.62756	 2.67326	
N	 1.78581	 3.89271	 2.90804	
C	-1.69792	 5.04580	 0.08170	
C	-1.00651	 6.28917	 0.09562	
C	 0.85540	 8.43201	-0.34149	
C	 3.21324	 9.11851	-0.27575	
C	 5.90635	 8.29603	 0.25149	
C	 7.15985	 7.59660	 0.24568	
C	 9.26849	 5.73740	-0.30434	
C	 9.92388	 3.37060	-0.37474	
C	 9.08670	 0.65843	 0.06825	
C	 8.39501	-0.58485	 0.05995	
C	 6.53444	-2.72011	-0.41811	
C	 4.17643	-3.40754	-0.37186	
C	 1.48132	-2.59365	 0.15827	
C	 0.22782	-1.89425	 0.15877	
C	-1.87846	-0.02662	-0.37011	
C	-2.53309	 2.34097	-0.40670	
C	 1.88811	 9.29733	-0.74109	
C	10.11471	 4.70407	-0.77416	
C	 5.50327	-3.57904	-0.83504	
C	-2.72261	 1.01391	-0.82730	
C	 8.16618	 7.91703	-0.71678	
C	 9.22195	 7.01900	-0.92382	
C	10.52875	 2.26803	-1.05896	
C	10.09335	 0.94653	-0.90643	
C	 4.32517	 9.75329	-0.90043	
C	 5.64539	 9.32505	-0.70444	
C	-0.40164	 8.36790	-1.02371	
C	-1.29452	 7.30017	-0.87416	
C	-2.70034	 4.77282	-0.90168	
C	-3.13503	 3.45390	-1.07652	
C	-1.82967	-1.29832	-1.00947	
C	-0.77472	-2.19952	-0.81253	
C	 3.06697	-4.03248	-1.01063	
C	 1.74601	-3.60741	-0.81286	
C	 8.68690	-1.58065	-0.92422	
C	 7.79424	-2.64550	-1.09422	
C	-3.10025	 5.87690	-1.74236	
C	-2.43578	 7.07153	-1.72928	
C	 6.75646	 9.76090	-1.51809	
C	 7.94860	 9.09521	-1.52372	
C	10.49679	-0.14458	-1.76229	
C	 9.83197	-1.33909	-1.77068	
C	 0.63817	-4.03039	-1.63758	
C	-0.55398	-3.36475	-1.63721	
H	 8.74397	 9.41311	-2.20371	
H	 6.60489	10.60728	-2.19392	
H	 4.12619	10.51331	-1.66147	
H	 1.69676	10.03009	-1.52991	
H	-0.60663	 9.12094	-1.79009	
H	-2.72924	 7.86143	-2.42630	
H	-3.91941	 5.72148	-2.45003	
H	-3.87658	 3.24356	-1.85265	
H	-3.43969	 0.80352	-1.62563	
H	-2.57234	-1.51783	-1.78180	
H	-1.34670	-3.67179	-2.32524	
H	 0.79248	-4.86589	-2.32622	
H	 3.26893	-4.78023	-1.78294	
H	 5.69761	-4.29946	-1.63444	
H	 8.00217	-3.38648	-1.87149	
H	10.12841	-2.11822	-2.47848	
H	11.31917	 0.02153	-2.46378	
H	11.27367	 2.49028	-1.82850	
H	10.83494	 4.92680	-1.56628	
H	 9.96765	 7.25080	-1.68959	
H	 1.73288	 3.90629	 3.93713	
H	 5.64024	 1.73819	 3.92595	
Ru	 3.68897	 2.83060	 2.80716	
109
charge=0, mult=3, Total Energy=-3521.35489 Ha
C	-0.89109	 0.26379	 0.66556	
C	-0.73581	 1.56770	 1.23256	
C	-1.55631	 2.60533	 0.68867	
C	 0.41868	 1.88724	 2.08372	
C	-1.24585	 3.95656	 0.98031	
C	-0.18824	 4.20617	 1.85566	
C	 0.70838	 3.23766	 2.34144	
C	 0.48733	 5.41848	 1.86650	
C	 0.15012	 6.46119	 1.00264	
C	 0.08495	-0.72744	 0.93422	
C	 1.12008	-0.39997	 1.81088	
C	 1.37580	 0.88606	 2.31955	
C	 1.77895	 5.15860	 2.35840	
C	 6.05075	 4.75547	 2.34921	
C	 4.13004	 5.82640	 2.36170	
C	 6.71948	 2.40437	 2.32753	
C	 6.30550	 6.05124	 1.86536	
C	 7.00799	 3.75941	 2.09361	
C	 5.09334	 6.72711	 1.87335	
C	 7.61473	 1.44535	 1.82079	
C	 7.33869	 6.39569	 0.99300	
C	 8.16051	 4.09541	 1.24614	
C	 8.67001	 1.71183	 0.94752	
C	 8.31419	 5.40985	 0.70337	
C	 8.97991	 3.06842	 0.68097	
C	 3.29676	-0.18460	 2.30731	
C	 4.64937	-0.47108	 2.05690	
C	 2.33239	-1.07563	 1.80308	
C	 4.97606	-1.61624	 1.19573	
C	 5.64851	 0.48366	 2.31065	
C	 2.58942	-2.12348	 0.91814	
C	 6.28458	-1.76536	 0.63763	
C	 6.93881	 0.23321	 1.80999	
C	 7.27358	-0.79238	 0.92494	
C	 2.77708	 6.11818	 2.12070	
C	 1.13826	 7.43977	 0.73176	
C	 2.44822	 7.27994	 1.28332	
C	 4.83427	 7.79211	 1.00975	
C	 3.47995	 8.10516	 0.73547	
C	 3.94307	-2.43084	 0.63445	
N	 2.70826	 1.01420	 2.66208	
N	 5.51767	 1.81255	 2.66600	
N	 4.71869	 4.62043	 2.69083	
N	 1.91141	 3.82306	 2.68710	
C	-1.70036	 5.04100	 0.18269	
C	-1.00513	 6.28832	 0.19385	
C	 0.85691	 8.40741	-0.28925	
C	 3.21326	 9.07701	-0.28542	
C	 5.90993	 8.25316	 0.20412	
C	 7.15711	 7.55767	 0.19580	
C	 9.27053	 5.69971	-0.32586	
C	 9.94051	 3.34369	-0.34829	
C	 9.12229	 0.64306	 0.12783	
C	 8.42678	-0.60403	 0.11662	
C	 6.56330	-2.71291	-0.40277	
C	 4.20723	-3.38269	-0.40580	
C	 1.51186	-2.56912	 0.10630	
C	 0.26459	-1.87384	 0.11436	
C	-1.84994	-0.00634	-0.36673	
C	-2.51944	 2.34980	-0.34331	
C	 1.89046	 9.25386	-0.73188	
C	10.11228	 4.67003	-0.78603	
C	 5.52878	-3.55076	-0.85907	
C	-2.69252	 1.03195	-0.80549	
C	 8.15932	 7.86674	-0.78615	
C	 9.20784	 6.97497	-0.98091	
C	10.55481	 2.23848	-1.02662	
C	10.13233	 0.92527	-0.85433	
C	 4.32418	 9.69840	-0.94789	
C	 5.63593	 9.27390	-0.76925	
C	-0.41296	 8.35202	-0.95534	
C	-1.30610	 7.30127	-0.77961	
C	-2.71267	 4.77758	-0.80231	
C	-3.13530	 3.46781	-0.99897	
C	-1.78904	-1.26889	-1.04605	
C	-0.73997	-2.16407	-0.87100	
C	 3.09487	-3.99136	-1.07750	
C	 1.78356	-3.57068	-0.88742	
C	 8.72521	-1.59788	-0.87707	
C	 7.83137	-2.64473	-1.07102	
C	-3.13325	 5.89410	-1.62517	
C	-2.47059	 7.08322	-1.61437	
C	 6.74345	 9.70123	-1.60078	
C	 7.93242	 9.03823	-1.60869	
C	10.55061	-0.17509	-1.69981	
C	 9.88762	-1.36402	-1.71045	
C	 0.67418	-3.98208	-1.72442	
C	-0.51492	-3.31938	-1.71658	
H	 8.72446	 9.34894	-2.29538	
H	 6.58461	10.54191	-2.28159	
H	 4.10974	10.44954	-1.71327	
H	 1.68738	 9.97352	-1.52970	
H	-0.62343	 9.10393	-1.72104	
H	-2.77578	 7.88267	-2.29493	
H	-3.96809	 5.74265	-2.31479	
H	-3.87975	 3.26172	-1.77315	
H	-3.40537	 0.83745	-1.61151	
H	-2.53430	-1.47081	-1.82052	
H	-1.30854	-3.61689	-2.40728	
H	 0.83155	-4.80934	-2.42182	
H	 3.30762	-4.72727	-1.85801	
H	 5.72991	-4.25486	-1.67113	
H	 8.03963	-3.38150	-1.85190	
H	10.19074	-2.15023	-2.40715	
H	11.38375	-0.01034	-2.38844	
H	11.29740	 2.45946	-1.79845	
H	10.82316	 4.87966	-1.59000	
H	 9.95120	 7.19171	-1.75319	
Ru	 3.71365	 2.81664	 2.90340	
111
charge=2, mult=5, Total Energy=-3522.12744 Ha
C	-4.40667	-2.77382	-0.07523	
C	-4.25276	-1.47865	 0.52040	
C	-5.12768	-0.44810	 0.06345	
C	-3.05926	-1.15321	 1.30183	
C	-4.84020	 0.90213	 0.38914	
C	-3.74773	 1.15464	 1.21278	
C	-2.79491	 0.19811	 1.58926	
C	-3.10081	 2.39284	 1.23008	
C	-3.50867	 3.45155	 0.42377	
C	-3.39303	-3.73689	 0.10120	
C	-2.30808	-3.39804	 0.90899	
C	-2.06043	-2.12126	 1.44261	
C	-1.77687	 2.14921	 1.61709	
C	 2.50150	 1.85838	 1.35034	
C	 0.54955	 2.87488	 1.51360	
C	 3.23970	-0.46267	 1.20409	
C	 2.68963	 3.18003	 0.90972	
C	 3.47095	 0.91133	 1.00505	
C	 1.46098	 3.81941	 1.01298	
C	 4.13171	-1.37449	 0.62267	
C	 3.67008	 3.59745	 0.01042	
C	 4.56134	 1.31422	 0.11553	
C	 5.11592	-1.04082	-0.30354	
C	 4.64845	 2.65909	-0.37479	
C	 5.36836	 0.33483	-0.53746	
C	-0.10947	-3.13752	 1.27886	
C	 1.22580	-3.38333	 0.94278	
C	-1.07971	-4.03689	 0.80512	
C	 1.52918	-4.48821	 0.03045	
C	 2.21953	-2.41370	 1.17523	
C	-0.85130	-5.05985	-0.11531	
C	 2.80159	-4.57598	-0.60996	
C	 3.48386	-2.61223	 0.60420	
C	 3.78357	-3.58905	-0.34174	
C	-0.81461	 3.14295	 1.36188	
C	-2.56102	 4.46459	 0.13025	
C	-1.22080	 4.32570	 0.60105	
C	 1.12823	 4.92110	 0.22463	
C	-0.23908	 5.20512	 0.03671	
C	 0.48183	-5.31751	-0.49124	
Ru	 0.25189	-0.15144	 1.89884	
N	-0.70700	-1.95495	 1.69722	
N	 2.06787	-1.09706	 1.55202	
N	 1.18583	 1.66195	 1.74675	
N	-1.58481	 0.80349	 1.83997	
C	-5.37175	 2.00166	-0.34445	
C	-4.70639	 3.27514	-0.32722	
C	-2.92939	 5.46926	-0.83132	
C	-0.58941	 6.21617	-0.92181	
C	 2.15159	 5.45090	-0.61538	
C	 3.41268	 4.79392	-0.72205	
C	 5.54171	 3.02156	-1.44001	
C	 6.26573	 0.67989	-1.60740	
C	 5.54656	-2.06439	-1.19599	
C	 4.88098	-3.33738	-1.21492	
C	 3.04440	-5.48530	-1.69798	
C	 0.70738	-6.23348	-1.57486	
C	-1.97176	-5.51647	-0.87011	
C	-3.23335	-4.86049	-0.76211	
C	-5.42691	-3.04324	-1.04981	
C	-6.15358	-0.69889	-0.91315	
C	-1.94049	 6.37836	-1.28682	
C	 6.38712	 2.03945	-1.99125	
C	 2.00346	-6.35401	-2.11331	
C	-6.32954	-2.01969	-1.39986	
C	 4.33959	 5.17149	-1.74244	
C	 5.40944	 4.31214	-2.03378	
C	 6.85415	-0.35976	-2.36660	
C	 6.46063	-1.71905	-2.22765	
C	 0.45844	 6.89271	-1.61402	
C	 1.80097	 6.49411	-1.52737	
C	-4.21085	 5.40283	-1.42902	
C	-5.07972	 4.29077	-1.24740	
C	-6.40969	 1.74807	-1.28026	
C	-6.82587	 0.40391	-1.49334	
C	-5.37465	-4.27451	-1.76930	
C	-4.28052	-5.14923	-1.69114	
C	-0.42011	-6.84858	-2.19621	
C	-1.74002	-6.46902	-1.91049	
C	 5.13187	-4.26051	-2.26536	
C	 4.24306	-5.35639	-2.43990	
C	-6.87490	 2.84296	-2.06980	
C	-6.23540	 4.06493	-2.05435	
C	 2.82752	 6.97743	-2.41514	
C	 4.03661	 6.34733	-2.51798	
C	 6.81603	-2.73176	-3.16981	
C	 6.17722	-3.95308	-3.18823	
C	-2.87011	-6.87590	-2.70641	
C	-4.08007	-6.24819	-2.60124	
H	 4.77192	 6.69494	-3.24782	
H	 2.59815	 7.82686	-3.06331	
H	 0.18535	 7.67054	-2.33217	
H	-2.21011	 7.13617	-2.02690	
H	-4.49025	 6.17151	-2.15420	
H	-6.57317	 4.85984	-2.72406	
H	-7.71299	 2.68090	-2.75239	
H	-7.60981	 0.20997	-2.23024	
H	-7.09865	-2.21412	-2.15190	
H	-6.16146	-4.47947	-2.50036	
H	-4.90127	-6.53262	-3.26388	
H	-2.72613	-7.66094	-3.45302	
H	-0.23963	-7.55391	-3.01213	
H	 2.17853	-7.03856	-2.94739	
H	 4.42670	-6.05236	-3.26272	
H	 6.42167	-4.67913	-3.96762	
H	 7.56147	-2.50041	-3.93477	
H	 7.53932	-0.09365	-3.17558	
H	 7.05665	 2.30522	-2.81325	
H	 6.10096	 4.58501	-2.83545	
H	 0.73528	-0.48306	 3.39939	
H	-0.04747	 0.06606	 3.46704	
111
charge=2, mult=5, Total Energy=-3522.14853 Ha
C	-0.89011	 0.26841	 0.67209	
C	-0.73949	 1.57445	 1.23565	
C	-1.55178	 2.61115	 0.67982	
C	 0.40012	 1.89971	 2.10409	
C	-1.24286	 3.95524	 0.95618	
C	-0.19907	 4.20432	 1.84960	
C	 0.61355	 3.23930	 2.41673	
C	 0.48240	 5.43133	 1.86065	
C	 0.15177	 6.46230	 0.97858	
C	 0.08149	-0.71845	 0.94735	
C	 1.12343	-0.37809	 1.81485	
C	 1.37924	 0.89804	 2.31921	
C	 1.72632	 5.24221	 2.43402	
C	 6.04914	 4.74572	 2.31477	
C	 4.11701	 5.81493	 2.35159	
C	 6.71995	 2.41169	 2.28668	
C	 6.29827	 6.03776	 1.85809	
C	 7.01408	 3.75562	 2.05789	
C	 5.07323	 6.71120	 1.87256	
C	 7.61072	 1.44895	 1.80340	
C	 7.33878	 6.39037	 0.99665	
C	 8.16703	 4.09267	 1.23399	
C	 8.67910	 1.71266	 0.94399	
C	 8.31501	 5.41024	 0.69986	
C	 8.98809	 3.06128	 0.67514	
C	 3.30463	-0.18742	 2.28415	
C	 4.65650	-0.48085	 2.02836	
C	 2.33961	-1.06832	 1.80134	
C	 4.98236	-1.62527	 1.18773	
C	 5.64259	 0.47520	 2.27341	
C	 2.59401	-2.12442	 0.92423	
C	 6.29517	-1.77218	 0.63415	
C	 6.93326	 0.23166	 1.79420	
C	 7.27762	-0.80364	 0.92289	
C	 2.75380	 6.13110	 2.13725	
C	 1.13326	 7.43715	 0.72268	
C	 2.43828	 7.28400	 1.28476	
C	 4.82285	 7.79133	 1.02141	
C	 3.47506	 8.10483	 0.74029	
C	 3.94332	-2.43544	 0.63348	
N	 2.73650	 1.02994	 2.61218	
N	 5.49101	 1.82568	 2.58765	
N	 4.71049	 4.58322	 2.62290	
N	 1.82006	 3.87629	 2.92990	
C	-1.69252	 5.03930	 0.14737	
C	-0.99968	 6.28411	 0.15818	
C	 0.85286	 8.41284	-0.29911	
C	 3.21281	 9.08692	-0.27433	
C	 5.90337	 8.26180	 0.22251	
C	 7.16258	 7.56176	 0.20927	
C	 9.27617	 5.70587	-0.32544	
C	 9.95250	 3.33949	-0.35243	
C	 9.13243	 0.63630	 0.12543	
C	 8.43708	-0.61108	 0.11463	
C	 6.57294	-2.72282	-0.40640	
C	 4.20505	-3.39284	-0.40457	
C	 1.51200	-2.57743	 0.11965	
C	 0.25554	-1.87291	 0.13228	
C	-1.85509	-0.01012	-0.35492	
C	-2.52209	 2.35070	-0.35239	
C	 1.88204	 9.26930	-0.72617	
C	10.12868	 4.66796	-0.78547	
C	 5.53888	-3.56529	-0.85841	
C	-2.70655	 1.03164	-0.79914	
C	 8.14573	 7.86986	-0.77035	
C	 9.21348	 6.96558	-0.97381	
C	10.55950	 2.23935	-1.03169	
C	10.13181	 0.91593	-0.85907	
C	 4.30784	 9.70502	-0.92804	
C	 5.63896	 9.26987	-0.74575	
C	-0.40123	 8.35122	-0.97796	
C	-1.29660	 7.28624	-0.81563	
C	-2.69338	 4.77740	-0.83774	
C	-3.12581	 3.45774	-1.02074	
C	-1.79990	-1.25643	-1.02712	
C	-0.73243	-2.16296	-0.84922	
C	 3.10643	-3.99224	-1.07112	
C	 1.77459	-3.56071	-0.87330	
C	 8.73225	-1.59388	-0.88162	
C	 7.83225	-2.65000	-1.07667	
C	-3.09958	 5.87308	-1.68363	
C	-2.43562	 7.06603	-1.67302	
C	 6.72208	 9.68351	-1.59542	
C	 7.91756	 9.01553	-1.60762	
C	10.53969	-0.16735	-1.72064	
C	 9.87475	-1.35980	-1.73134	
C	 0.68748	-3.95465	-1.72686	
C	-0.50883	-3.28850	-1.71462	
H	 8.69805	 9.31007	-2.31368	
H	 6.55251	10.50798	-2.29263	
H	 4.10082	10.45843	-1.69275	
H	 1.68027	10.00281	-1.51126	
H	-0.60976	 9.10320	-1.74380	
H	-2.72348	 7.85801	-2.36877	
H	-3.91858	 5.70988	-2.38861	
H	-3.86949	 3.24844	-1.79451	
H	-3.43063	 0.82842	-1.59256	
H	-2.54250	-1.46427	-1.80206	
H	-1.29388	-3.56610	-2.42243	
H	 0.85310	-4.76178	-2.44505	
H	 3.30898	-4.72509	-1.85671	
H	 5.74044	-4.27895	-1.66166	
H	 8.04334	-3.38287	-1.86025	
H	10.16326	-2.13959	-2.44055	
H	11.35972	 0.00671	-2.42192	
H	11.30149	 2.45613	-1.80508	
H	10.84902	 4.88249	-1.57931	
H	 9.94953	 7.19067	-1.75016	
H	 1.81792	 3.86822	 3.96256	
H	 3.86808	 2.73843	 4.29302	
Ru	 3.75456	 2.78916	 2.74836	
111
charge=2, mult=5, Total Energy=-3522.15667 Ha
C	-0.88997	 0.25687	 0.65504	
C	-0.73825	 1.56795	 1.22263	
C	-1.54267	 2.60772	 0.66195	
C	 0.38860	 1.88905	 2.09988	
C	-1.22829	 3.95195	 0.94055	
C	-0.19165	 4.20009	 1.83927	
C	 0.61048	 3.23207	 2.41169	
C	 0.50113	 5.42460	 1.86370	
C	 0.16411	 6.46009	 0.98584	
C	 0.07874	-0.73346	 0.93431	
C	 1.11241	-0.40461	 1.81471	
C	 1.36927	 0.88259	 2.31578	
C	 1.72489	 5.24452	 2.47756	
C	 6.13708	 4.79838	 2.41611	
C	 4.13012	 5.92253	 2.47837	
C	 6.72740	 2.40307	 2.32518	
C	 6.31046	 6.04375	 1.84475	
C	 7.03399	 3.77421	 2.10874	
C	 5.07711	 6.72034	 1.86724	
C	 7.62494	 1.44391	 1.82661	
C	 7.32519	 6.37928	 0.94957	
C	 8.16378	 4.09496	 1.23560	
C	 8.68027	 1.70852	 0.94995	
C	 8.30164	 5.40238	 0.67478	
C	 8.98457	 3.06021	 0.67139	
C	 3.29355	-0.18557	 2.27497	
C	 4.64755	-0.46289	 2.01666	
C	 2.32855	-1.08043	 1.79769	
C	 4.97601	-1.61387	 1.17628	
C	 5.65313	 0.48326	 2.28086	
C	 2.58969	-2.13061	 0.91291	
C	 6.28839	-1.76456	 0.62780	
C	 6.94622	 0.22964	 1.80713	
C	 7.27904	-0.79972	 0.92200	
C	 2.76584	 6.15586	 2.20699	
C	 1.14265	 7.43933	 0.74255	
C	 2.44494	 7.28905	 1.31449	
C	 4.82169	 7.78031	 0.99056	
C	 3.47528	 8.10046	 0.74462	
C	 3.94059	-2.43072	 0.62330	
Ru	 3.71938	 2.78700	 2.77471	
N	 2.70414	 1.01983	 2.60760	
N	 5.51903	 1.81782	 2.61504	
N	 4.79374	 4.71170	 2.95743	
N	 1.79615	 3.86825	 2.95714	
C	-1.68267	 5.03976	 0.14122	
C	-0.98323	 6.28590	 0.16242	
C	 0.85623	 8.41827	-0.27333	
C	 3.20659	 9.08489	-0.27067	
C	 5.89070	 8.23592	 0.16941	
C	 7.14081	 7.54350	 0.15020	
C	 9.26206	 5.69357	-0.35858	
C	 9.94362	 3.33105	-0.35794	
C	 9.13527	 0.63591	 0.12943	
C	 8.43116	-0.61537	 0.11328	
C	 6.56816	-2.71375	-0.41116	
C	 4.20537	-3.38474	-0.41508	
C	 1.51570	-2.57873	 0.10006	
C	 0.25891	-1.88392	 0.11268	
C	-1.84459	-0.01589	-0.37796	
C	-2.51013	 2.35106	-0.37404	
C	 1.88312	 9.27630	-0.70950	
C	10.11955	 4.66499	-0.80123	
C	 5.52967	-3.54979	-0.87013	
C	-2.69583	 1.02646	-0.82070	
C	 8.12341	 7.84990	-0.83182	
C	 9.19183	 6.95211	-1.02030	
C	10.55917	 2.23675	-1.02986	
C	10.13183	 0.91255	-0.85366	
C	 4.29808	 9.69244	-0.94930	
C	 5.62116	 9.25355	-0.79439	
C	-0.39070	 8.36168	-0.95460	
C	-1.28643	 7.29349	-0.80177	
C	-2.67707	 4.78400	-0.84371	
C	-3.11290	 3.45854	-1.03472	
C	-1.78929	-1.26872	-1.05282	
C	-0.73029	-2.17098	-0.87440	
C	 3.10464	-3.99044	-1.09198	
C	 1.78461	-3.57002	-0.89763	
C	 8.72748	-1.59919	-0.88398	
C	 7.82565	-2.64940	-1.08356	
C	-3.08154	 5.88201	-1.68340	
C	-2.41969	 7.07803	-1.66353	
C	 6.70001	 9.66595	-1.65422	
C	 7.89206	 8.99677	-1.67177	
C	10.54262	-0.17490	-1.71063	
C	 9.87717	-1.36578	-1.72563	
C	 0.68712	-3.97370	-1.74437	
C	-0.50505	-3.31041	-1.73258	
H	 8.67144	 9.29047	-2.37929	
H	 6.52648	10.49264	-2.34762	
H	 4.07705	10.44825	-1.70806	
H	 1.67523	10.01232	-1.49073	
H	-0.59853	 9.12053	-1.71396	
H	-2.70619	 7.87321	-2.35610	
H	-3.89707	 5.72264	-2.39337	
H	-3.85390	 3.25610	-1.81262	
H	-3.41641	 0.82606	-1.61778	
H	-2.53019	-1.47124	-1.83073	
H	-1.29466	-3.59705	-2.43189	
H	 0.85057	-4.79007	-2.45269	
H	 3.31802	-4.72426	-1.87402	
H	 5.73278	-4.26037	-1.67634	
H	 8.03300	-3.38432	-1.86614	
H	10.17041	-2.14628	-2.43236	
H	11.36746	-0.00321	-2.40711	
H	11.29925	 2.45467	-1.80442	
H	10.84031	 4.87351	-1.59605	
H	 9.92974	 7.17028	-1.79682	
H	 1.77538	 3.83566	 3.98785	
H	 4.82685	 4.69580	 3.98833	
111
charge=2, mult=5, Total Energy=-3522.16070 Ha
C	-0.90985	 0.26720	 0.67231	
C	-0.75853	 1.58062	 1.22312	
C	-1.56296	 2.61288	 0.64932	
C	 0.37310	 1.91046	 2.09860	
C	-1.25272	 3.95998	 0.91319	
C	-0.21828	 4.21488	 1.81372	
C	 0.58798	 3.25323	 2.39728	
C	 0.46494	 5.44048	 1.82318	
C	 0.14467	 6.46547	 0.93270	
C	 0.06087	-0.71784	 0.96066	
C	 1.10047	-0.37477	 1.83209	
C	 1.35029	 0.90512	 2.33353	
C	 1.70239	 5.25344	 2.41335	
C	 6.02810	 4.76242	 2.36864	
C	 4.09991	 5.83806	 2.37296	
C	 6.79161	 2.41488	 2.40128	
C	 6.28031	 6.05043	 1.89016	
C	 7.00715	 3.76175	 2.12337	
C	 5.06144	 6.73023	 1.89273	
C	 7.60033	 1.46219	 1.80692	
C	 7.32355	 6.40737	 1.02872	
C	 8.14253	 4.10532	 1.25851	
C	 8.63858	 1.73105	 0.91492	
C	 8.29556	 5.42707	 0.72863	
C	 8.94992	 3.08209	 0.67299	
C	 3.27892	-0.17039	 2.32744	
C	 4.64656	-0.47256	 2.08505	
C	 2.31946	-1.05445	 1.82825	
C	 4.95762	-1.60567	 1.20511	
C	 5.67656	 0.41524	 2.38220	
C	 2.57077	-2.11664	 0.95266	
C	 6.25645	-1.74514	 0.62574	
C	 6.91650	 0.23695	 1.79450	
C	 7.24030	-0.77408	 0.88961	
C	 2.73337	 6.14524	 2.13229	
C	 1.12912	 7.44093	 0.68791	
C	 2.42578	 7.29221	 1.26950	
C	 4.81364	 7.80664	 1.03375	
C	 3.46784	 8.11807	 0.73782	
C	 3.91770	-2.42310	 0.65663	
N	 2.69048	 1.03958	 2.65162	
N	 5.59419	 1.76660	 2.91475	
N	 4.68634	 4.62223	 2.67759	
N	 1.78301	 3.89429	 2.92611	
C	-1.69030	 5.03702	 0.09007	
C	-0.99595	 6.28174	 0.09970	
C	 0.85953	 8.41202	-0.34025	
C	 3.21533	 9.09782	-0.27934	
C	 5.89766	 8.28211	 0.24716	
C	 7.15538	 7.58085	 0.24471	
C	 9.25882	 5.72958	-0.29078	
C	 9.91535	 3.36598	-0.35665	
C	 9.07921	 0.66689	 0.07696	
C	 8.38441	-0.57752	 0.06433	
C	 6.52994	-2.69959	-0.41687	
C	 4.17418	-3.38637	-0.37524	
C	 1.48994	-2.57960	 0.15432	
C	 0.23220	-1.87851	 0.15838	
C	-1.86892	-0.01926	-0.35567	
C	-2.52419	 2.34510	-0.38856	
C	 1.89137	 9.27254	-0.75226	
C	10.10337	 4.69660	-0.76715	
C	 5.49975	-3.55348	-0.84623	
C	-2.71111	 1.02101	-0.81968	
C	 8.15110	 7.89901	-0.72397	
C	 9.21087	 6.99821	-0.92738	
C	10.51007	 2.27384	-1.05826	
C	10.07432	 0.95105	-0.90798	
C	 4.31731	 9.72597	-0.91801	
C	 5.64158	 9.29780	-0.71943	
C	-0.38458	 8.34341	-1.03798	
C	-1.28066	 7.27783	-0.88405	
C	-2.68086	 4.76797	-0.90369	
C	-3.11577	 3.44770	-1.07631	
C	-1.81869	-1.27756	-1.01223	
C	-0.75964	-2.18133	-0.81923	
C	 3.07484	-4.00432	-1.02809	
C	 1.74987	-3.57949	-0.82764	
C	 8.67299	-1.55805	-0.93371	
C	 7.77683	-2.62022	-1.10851	
C	-3.07392	 5.85775	-1.76379	
C	-2.40882	 7.05030	-1.75435	
C	 6.74145	 9.72569	-1.54658	
C	 7.93460	 9.06079	-1.54866	
C	10.47100	-0.12553	-1.78302	
C	 9.80523	-1.31773	-1.79526	
C	 0.65348	-3.99410	-1.66600	
C	-0.53977	-3.32951	-1.66188	
H	 8.72767	 9.36564	-2.23619	
H	 6.58169	10.56092	-2.23337	
H	 4.11489	10.48040	-1.68291	
H	 1.69864	10.00349	-1.54209	
H	-0.58339	 9.09178	-1.81001	
H	-2.68805	 7.83668	-2.45997	
H	-3.88460	 5.69063	-2.47749	
H	-3.85209	 3.23242	-1.85551	
H	-3.42908	 0.81139	-1.61705	
H	-2.56099	-1.49116	-1.78584	
H	-1.33008	-3.62312	-2.35742	
H	 0.81622	-4.81803	-2.36564	
H	 3.28042	-4.74601	-1.80452	
H	 5.69541	-4.27191	-1.64675	
H	 7.97842	-3.35617	-1.89168	
H	10.08727	-2.09327	-2.51167	
H	11.28511	 0.05228	-2.49019	
H	11.24991	 2.50086	-1.83072	
H	10.82448	 4.91833	-1.55835	
H	 9.95628	 7.22446	-1.69435	
H	 1.73720	 3.91088	 3.95660	
H	 5.63585	 1.73353	 3.94510	
Ru	 3.68917	 2.83048	 2.82958	
109
charge=2, mult=5, Total Energy=-3520.99908 Ha
C	-0.89128	 0.26251	 0.67602	
C	-0.73799	 1.56697	 1.24104	
C	-1.55641	 2.60606	 0.69850	
C	 0.41619	 1.88654	 2.08223	
C	-1.24636	 3.95363	 0.99010	
C	-0.18376	 4.20264	 1.86078	
C	 0.70891	 3.23497	 2.33955	
C	 0.49249	 5.41700	 1.87185	
C	 0.15211	 6.46354	 1.01272	
C	 0.08250	-0.72588	 0.94469	
C	 1.12115	-0.39548	 1.81729	
C	 1.37347	 0.88789	 2.31950	
C	 1.78144	 5.16053	 2.35676	
C	 6.05273	 4.75301	 2.34796	
C	 4.12751	 5.82640	 2.35999	
C	 6.71992	 2.40645	 2.32737	
C	 6.30421	 6.04608	 1.87101	
C	 7.01066	 3.75959	 2.09251	
C	 5.09012	 6.72297	 1.87879	
C	 7.61108	 1.44816	 1.82722	
C	 7.34105	 6.39350	 1.00303	
C	 8.16293	 4.09563	 1.25515	
C	 8.67104	 1.71421	 0.95821	
C	 8.31430	 5.41045	 0.71380	
C	 8.98064	 3.06718	 0.69178	
C	 3.29897	-0.18480	 2.30731	
C	 4.64976	-0.47380	 2.05645	
C	 2.33547	-1.07191	 1.80950	
C	 4.97647	-1.61867	 1.20500	
C	 5.64659	 0.48119	 2.31099	
C	 2.59202	-2.12454	 0.92887	
C	 6.28538	-1.76555	 0.64832	
C	 6.93416	 0.23408	 1.81657	
C	 7.27167	-0.79492	 0.93538	
C	 2.77664	 6.12086	 2.11883	
C	 1.13723	 7.44011	 0.74223	
C	 2.44770	 7.28240	 1.29191	
C	 4.83158	 7.79293	 1.01992	
C	 3.48092	 8.10577	 0.74579	
C	 3.94204	-2.43144	 0.64526	
N	 2.71122	 1.02144	 2.65559	
N	 5.51077	 1.81564	 2.65952	
N	 4.71483	 4.61273	 2.68174	
N	 1.91971	 3.81938	 2.67771	
C	-1.69947	 5.03695	 0.18889	
C	-1.00117	 6.28971	 0.20004	
C	 0.85511	 8.40523	-0.28004	
C	 3.21608	 9.07621	-0.27598	
C	 5.90595	 8.25232	 0.21037	
C	 7.15840	 7.55352	 0.20185	
C	 9.26785	 5.70099	-0.31697	
C	 9.93966	 3.34065	-0.33854	
C	 9.12137	 0.64700	 0.13422	
C	 8.42258	-0.60531	 0.12271	
C	 6.56459	-2.71000	-0.39392	
C	 4.20431	-3.38160	-0.39612	
C	 1.51588	-2.56849	 0.11296	
C	 0.26327	-1.87009	 0.12073	
C	-1.84719	-0.00820	-0.35797	
C	-2.51794	 2.35250	-0.33453	
C	 1.89056	 9.25407	-0.72516	
C	10.11220	 4.66955	-0.77942	
C	 5.52834	-3.55030	-0.85264	
C	-2.69189	 1.03200	-0.79956	
C	 8.14686	 7.86012	-0.78554	
C	 9.20310	 6.96281	-0.98090	
C	10.54575	 2.24622	-1.02516	
C	10.11867	 0.92438	-0.85328	
C	 4.31639	 9.68945	-0.94680	
C	 5.63687	 9.26045	-0.76833	
C	-0.40145	 8.34804	-0.95463	
C	-1.29985	 7.28924	-0.77871	
C	-2.69894	 4.77849	-0.80145	
C	-3.12566	 3.45997	-0.99855	
C	-1.78442	-1.25728	-1.04575	
C	-0.72750	-2.15779	-0.87022	
C	 3.10271	-3.98215	-1.07610	
C	 1.78274	-3.55720	-0.88599	
C	 8.71831	-1.58514	-0.87659	
C	 7.81897	-2.63963	-1.07116	
C	-3.10866	 5.87892	-1.64137	
C	-2.44485	 7.07059	-1.63046	
C	 6.72793	 9.67668	-1.61725	
C	 7.91927	 9.01216	-1.62534	
C	10.52553	-0.15918	-1.71622	
C	 9.86095	-1.35039	-1.72720	
C	 0.68988	-3.95737	-1.74026	
C	-0.50163	-3.29335	-1.73265	
H	 8.70514	 9.30799	-2.32469	
H	 6.55944	10.50423	-2.31096	
H	 4.10201	10.43709	-1.71521	
H	 1.68599	 9.97890	-1.51775	
H	-0.61043	 9.09648	-1.72369	
H	-2.73543	 7.86409	-2.32337	
H	-3.93035	 5.71799	-2.34379	
H	-3.86635	 3.25398	-1.77594	
H	-3.40976	 0.83596	-1.60060	
H	-2.52590	-1.45741	-1.82385	
H	-1.28903	-3.57584	-2.43580	
H	 0.85701	-4.77139	-2.45013	
H	 3.31561	-4.71423	-1.85974	
H	 5.73090	-4.25952	-1.65974	
H	 8.02524	-3.37242	-1.85587	
H	10.14880	-2.13022	-2.43659	
H	11.34541	 0.01547	-2.41749	
H	11.28465	 2.46733	-1.80006	
H	10.82823	 4.88052	-1.57829	
H	 9.94267	 7.17785	-1.75685	
Ru	 3.71422	 2.81807	 2.87325	
111
charge=2, mult=1, Total Energy=-3522.15786 Ha
C	-4.40209	-2.76244	-0.07551	
C	-4.25045	-1.47497	 0.52729	
C	-5.12858	-0.44122	 0.07437	
C	-3.05514	-1.15213	 1.30856	
C	-4.84236	 0.90792	 0.39977	
C	-3.74640	 1.15884	 1.22496	
C	-2.78951	 0.19776	 1.60259	
C	-3.10326	 2.38598	 1.24262	
C	-3.51387	 3.44645	 0.43642	
C	-3.38833	-3.73694	 0.10009	
C	-2.31496	-3.41668	 0.93115	
C	-2.06070	-2.13606	 1.45890	
C	-1.77267	 2.14007	 1.63471	
C	 2.50920	 1.87559	 1.38041	
C	 0.56742	 2.88254	 1.54209	
C	 3.24108	-0.46306	 1.22714	
C	 2.70366	 3.19898	 0.93907	
C	 3.47405	 0.91211	 1.02402	
C	 1.47547	 3.83484	 1.03933	
C	 4.13619	-1.37796	 0.63998	
C	 3.67017	 3.59871	 0.01654	
C	 4.56305	 1.31124	 0.13295	
C	 5.12385	-1.04493	-0.28702	
C	 4.64773	 2.64977	-0.36666	
C	 5.37430	 0.32854	-0.51852	
C	-0.11991	-3.14320	 1.29947	
C	 1.22704	-3.37522	 0.95610	
C	-1.08822	-4.05223	 0.82755	
C	 1.53295	-4.47776	 0.04243	
C	 2.22203	-2.40544	 1.19664	
C	-0.85330	-5.05314	-0.11404	
C	 2.81042	-4.56793	-0.59523	
C	 3.49064	-2.60518	 0.61817	
C	 3.79289	-3.58407	-0.32830	
C	-0.80978	 3.13567	 1.37696	
C	-2.56443	 4.45588	 0.14381	
C	-1.21922	 4.31571	 0.61384	
C	 1.13266	 4.91595	 0.22760	
C	-0.24369	 5.19105	 0.04149	
C	 0.48977	-5.30146	-0.48913	
Ru	 0.25604	-0.15299	 1.94924	
N	-0.71804	-1.97355	 1.70808	
N	 2.07718	-1.09672	 1.59374	
N	 1.20599	 1.68615	 1.77666	
N	-1.58373	 0.79930	 1.87234	
C	-5.36880	 1.99846	-0.33915	
C	-4.70177	 3.27172	-0.32172	
C	-2.93248	 5.44416	-0.82392	
C	-0.59351	 6.18330	-0.92771	
C	 2.13605	 5.43330	-0.63310	
C	 3.40923	 4.77203	-0.74006	
C	 5.52387	 3.00361	-1.44141	
C	 6.25605	 0.66555	-1.59397	
C	 5.54741	-2.05880	-1.18666	
C	 4.87966	-3.33313	-1.20645	
C	 3.05035	-5.45979	-1.68753	
C	 0.71278	-6.20126	-1.57986	
C	-1.95698	-5.49697	-0.88979	
C	-3.22915	-4.83736	-0.78122	
C	-5.40756	-3.02343	-1.05978	
C	-6.13993	-0.68337	-0.90844	
C	-1.94814	 6.33426	-1.29780	
C	 6.36233	 2.01372	-1.99595	
C	 2.00931	-6.31066	-2.12017	
C	-6.30191	-1.99111	-1.41265	
C	 4.32177	 5.13961	-1.77697	
C	 5.38965	 4.27999	-2.06468	
C	 6.84716	-0.37594	-2.36913	
C	 6.46680	-1.71659	-2.22626	
C	 0.43978	 6.85298	-1.64729	
C	 1.78170	 6.45953	-1.56303	
C	-4.22442	 5.38117	-1.43351	
C	-5.08361	 4.29525	-1.24615	
C	-6.41806	 1.74761	-1.27994	
C	-6.81973	 0.42685	-1.49914	
C	-5.35767	-4.24424	-1.80156	
C	-4.26908	-5.11732	-1.72463	
C	-0.40715	-6.81254	-2.22529	
C	-1.72332	-6.43789	-1.94300	
C	 5.13512	-4.25862	-2.26526	
C	 4.25251	-5.33145	-2.44428	
C	-6.90719	 2.86819	-2.05052	
C	-6.27441	 4.07573	-2.03492	
C	 2.80294	 6.93343	-2.46550	
C	 4.01035	 6.30583	-2.56765	
C	 6.84115	-2.74845	-3.16302	
C	 6.20789	-3.95699	-3.18166	
C	-2.85581	-6.84059	-2.74538	
C	-4.06262	-6.21523	-2.64118	
H	 4.74171	 6.64472	-3.30536	
H	 2.56660	 7.77454	-3.12181	
H	 0.15443	 7.61782	-2.37420	
H	-2.21689	 7.08199	-2.04926	
H	-4.49288	 6.15457	-2.15781	
H	-6.62744	 4.88652	-2.67707	
H	-7.76780	 2.71080	-2.70548	
H	-7.60081	 0.22293	-2.23634	
H	-7.06173	-2.17917	-2.17643	
H	-6.14211	-4.43486	-2.53866	
H	-4.88330	-6.49768	-3.30531	
H	-2.70904	-7.62419	-3.49294	
H	-0.21464	-7.50838	-3.04626	
H	 2.18448	-6.98484	-2.96335	
H	 4.42491	-6.02933	-3.26795	
H	 6.46414	-4.69705	-3.94372	
H	 7.60529	-2.51971	-3.90991	
H	 7.52779	-0.09882	-3.17819	
H	 7.02286	 2.27473	-2.82755	
H	 6.07680	 4.53706	-2.87496	
H	 0.51778	-0.68297	 3.42317	
H	 0.14429	 0.23475	 3.48591	
111
charge=2, mult=1, Total Energy=-3522.17119 Ha
C	-0.89526	 0.26341	 0.68492	
C	-0.74488	 1.57161	 1.24953	
C	-1.55296	 2.60514	 0.68574	
C	 0.39175	 1.89895	 2.12059	
C	-1.24345	 3.95261	 0.95361	
C	-0.20523	 4.20651	 1.85189	
C	 0.60631	 3.24534	 2.42497	
C	 0.47824	 5.43300	 1.86207	
C	 0.15499	 6.46146	 0.97468	
C	 0.08065	-0.71981	 0.95594	
C	 1.12363	-0.37985	 1.82235	
C	 1.37894	 0.90301	 2.33278	
C	 1.71801	 5.24089	 2.44201	
C	 6.04199	 4.74010	 2.32649	
C	 4.11564	 5.81331	 2.36932	
C	 6.72698	 2.39462	 2.31192	
C	 6.29146	 6.03733	 1.86123	
C	 7.00412	 3.74964	 2.06909	
C	 5.07723	 6.71245	 1.88213	
C	 7.63403	 1.43253	 1.82465	
C	 7.33070	 6.38970	 0.99810	
C	 8.15778	 4.09102	 1.23606	
C	 8.67669	 1.70607	 0.94020	
C	 8.30582	 5.40798	 0.70285	
C	 8.97713	 3.06522	 0.66932	
C	 3.30502	-0.17217	 2.28969	
C	 4.65540	-0.46458	 2.03477	
C	 2.33631	-1.05801	 1.80095	
C	 4.97787	-1.61214	 1.18564	
C	 5.66053	 0.48094	 2.29630	
C	 2.58975	-2.11397	 0.92344	
C	 6.28525	-1.76116	 0.62495	
C	 6.95950	 0.22229	 1.81422	
C	 7.28171	-0.79546	 0.91727	
C	 2.75183	 6.13455	 2.15458	
C	 1.13976	 7.43736	 0.72683	
C	 2.43954	 7.28565	 1.29774	
C	 4.82530	 7.79109	 1.02970	
C	 3.47794	 8.10805	 0.75206	
C	 3.93955	-2.42259	 0.63323	
N	 2.72364	 1.03323	 2.64083	
N	 5.52156	 1.80976	 2.61939	
N	 4.70702	 4.59492	 2.65997	
N	 1.80414	 3.88141	 2.92043	
C	-1.68234	 5.02901	 0.13591	
C	-0.98525	 6.27925	 0.14636	
C	 0.86635	 8.40549	-0.30106	
C	 3.22102	 9.08471	-0.26514	
C	 5.90277	 8.25658	 0.22556	
C	 7.15368	 7.55607	 0.20994	
C	 9.25865	 5.70342	-0.32512	
C	 9.92934	 3.34255	-0.36405	
C	 9.12144	 0.64536	 0.10553	
C	 8.42418	-0.60408	 0.09376	
C	 6.55741	-2.70086	-0.42124	
C	 4.19696	-3.37316	-0.40696	
C	 1.51086	-2.56519	 0.11994	
C	 0.25746	-1.86932	 0.13614	
C	-1.85310	-0.01705	-0.34418	
C	-2.51318	 2.34272	-0.35242	
C	 1.90031	 9.26383	-0.72681	
C	10.09746	 4.67199	-0.79714	
C	 5.51815	-3.53685	-0.87321	
C	-2.69681	 1.01838	-0.79775	
C	 8.14805	 7.87131	-0.77199	
C	 9.19786	 6.97386	-0.97701	
C	10.53997	 2.24608	-1.05692	
C	10.11862	 0.93043	-0.88736	
C	 4.32318	 9.70861	-0.92226	
C	 5.64023	 9.27805	-0.74167	
C	-0.37334	 8.33830	-0.99650	
C	-1.27257	 7.26990	-0.83850	
C	-2.66885	 4.76544	-0.85967	
C	-3.10379	 3.44089	-1.03763	
C	-1.79867	-1.27247	-1.01954	
C	-0.74138	-2.16891	-0.84358	
C	 3.09021	-3.98027	-1.07628	
C	 1.77317	-3.56153	-0.87559	
C	 8.71336	-1.58727	-0.91154	
C	 7.81597	-2.63328	-1.10463	
C	-3.06030	 5.84972	-1.72201	
C	-2.39462	 7.04414	-1.71175	
C	 6.73810	 9.70639	-1.57834	
C	 7.92635	 9.03929	-1.59338	
C	10.52789	-0.16142	-1.74595	
C	 9.86448	-1.35009	-1.75734	
C	 0.67014	-3.97399	-1.71267	
C	-0.52233	-3.31453	-1.69653	
H	 8.71643	 9.34536	-2.28363	
H	 6.57421	10.54680	-2.25751	
H	 4.11068	10.46473	-1.68266	
H	 1.70129	 9.99362	-1.51609	
H	-0.57371	 9.08484	-1.76978	
H	-2.66991	 7.82916	-2.42014	
H	-3.86722	 5.68026	-2.43912	
H	-3.83888	 3.22788	-1.81849	
H	-3.41646	 0.81480	-1.59511	
H	-2.54659	-1.47817	-1.78979	
H	-1.31828	-3.60634	-2.38610	
H	 0.83113	-4.79509	-2.41586	
H	 3.29916	-4.71520	-1.85838	
H	 5.71416	-4.24394	-1.68392	
H	 8.01525	-3.36722	-1.89001	
H	10.15782	-2.13235	-2.46204	
H	11.35292	 0.00982	-2.44225	
H	11.27663	 2.47356	-1.83200	
H	10.80918	 4.88750	-1.59879	
H	 9.93930	 7.19439	-1.74966	
H	 1.85926	 3.84183	 3.95076	
H	 3.82937	 2.73360	 4.35852	
Ru	 3.74389	 2.79887	 2.81229	
111
charge=2, mult=1, Total Energy=-3522.17179 Ha
C	-0.89322	 0.25710	 0.66632	
C	-0.73799	 1.56376	 1.23070	
C	-1.54093	 2.60111	 0.66872	
C	 0.39892	 1.88743	 2.10753	
C	-1.22298	 3.94839	 0.93964	
C	-0.18125	 4.19717	 1.83478	
C	 0.61952	 3.23352	 2.41469	
C	 0.50470	 5.42295	 1.85514	
C	 0.16632	 6.45641	 0.97482	
C	 0.07724	-0.73569	 0.94148	
C	 1.11111	-0.40960	 1.81978	
C	 1.37238	 0.88202	 2.32380	
C	 1.73124	 5.24186	 2.46349	
C	 6.12916	 4.79577	 2.42032	
C	 4.12663	 5.91765	 2.46515	
C	 6.72415	 2.40190	 2.33131	
C	 6.30397	 6.03707	 1.84215	
C	 7.02586	 3.76830	 2.11606	
C	 5.07574	 6.71826	 1.86047	
C	 7.62733	 1.44131	 1.82974	
C	 7.32356	 6.37512	 0.95093	
C	 8.16574	 4.09235	 1.24373	
C	 8.68141	 1.70844	 0.95519	
C	 8.30425	 5.39739	 0.68285	
C	 8.98643	 3.06320	 0.68175	
C	 3.29413	-0.18156	 2.27070	
C	 4.64623	-0.46017	 2.01039	
C	 2.32421	-1.08209	 1.79385	
C	 4.97361	-1.60717	 1.16286	
C	 5.64909	 0.48742	 2.27454	
C	 2.58473	-2.12312	 0.90438	
C	 6.28429	-1.75499	 0.61147	
C	 6.94913	 0.23157	 1.80117	
C	 7.27770	-0.78982	 0.91137	
C	 2.76499	 6.16024	 2.20093	
C	 1.14376	 7.43936	 0.72920	
C	 2.44446	 7.29244	 1.30300	
C	 4.82261	 7.77729	 0.98139	
C	 3.47527	 8.10073	 0.73229	
C	 3.93810	-2.42151	 0.60815	
Ru	 3.72032	 2.78345	 2.77805	
N	 2.70972	 1.01348	 2.61414	
N	 5.51608	 1.81091	 2.61887	
N	 4.78286	 4.71215	 2.95016	
N	 1.80584	 3.87394	 2.94917	
C	-1.67300	 5.03065	 0.13914	
C	-0.98213	 6.27872	 0.15818	
C	 0.85938	 8.41407	-0.29285	
C	 3.20732	 9.08071	-0.28912	
C	 5.89487	 8.23131	 0.16804	
C	 7.13875	 7.53300	 0.15120	
C	 9.26363	 5.68699	-0.34875	
C	 9.94545	 3.33632	-0.34805	
C	 9.13266	 0.64087	 0.12793	
C	 8.43366	-0.60339	 0.10613	
C	 6.56161	-2.69717	-0.43139	
C	 4.20094	-3.36840	-0.43419	
C	 1.50597	-2.57210	 0.09569	
C	 0.25742	-1.88066	 0.11402	
C	-1.84904	-0.01417	-0.36699	
C	-2.50638	 2.34329	-0.36568	
C	 1.88579	 9.26981	-0.72580	
C	10.11351	 4.66057	-0.79546	
C	 5.52308	-3.52983	-0.89165	
C	-2.68757	 1.02417	-0.81505	
C	 8.13647	 7.84322	-0.82827	
C	 9.19106	 6.95111	-1.01422	
C	10.56669	 2.23536	-1.02278	
C	10.14422	 0.92160	-0.85159	
C	 4.31199	 9.69177	-0.95771	
C	 5.62504	 9.25439	-0.79687	
C	-0.39972	 8.35289	-0.96544	
C	-1.28750	 7.29082	-0.80748	
C	-2.68158	 4.76989	-0.84382	
C	-3.10892	 3.45646	-1.03153	
C	-1.79607	-1.27668	-1.04319	
C	-0.74725	-2.17282	-0.86901	
C	 3.08976	-3.98118	-1.10358	
C	 1.77668	-3.56878	-0.90356	
C	 8.73071	-1.59237	-0.89304	
C	 7.83080	-2.63274	-1.09746	
C	-3.09842	 5.87990	-1.67285	
C	-2.43987	 7.07193	-1.65478	
C	 6.72254	 9.67497	-1.64092	
C	 7.90969	 9.00755	-1.65657	
C	10.56435	-0.17510	-1.69958	
C	 9.89722	-1.36143	-1.71963	
C	 0.66540	-3.98473	-1.73386	
C	-0.52578	-3.32625	-1.71689	
H	 8.69812	 9.31154	-2.34972	
H	 6.55872	10.51338	-2.32276	
H	 4.09537	10.44708	-1.71802	
H	 1.68070	 9.99676	-1.51583	
H	-0.61030	 9.10898	-1.72662	
H	-2.74007	 7.87174	-2.33644	
H	-3.92626	 5.72396	-2.36933	
H	-3.85270	 3.24870	-1.80573	
H	-3.40295	 0.82571	-1.61757	
H	-2.54440	-1.47775	-1.81447	
H	-1.32370	-3.62456	-2.40180	
H	 0.82220	-4.81060	-2.43271	
H	 3.30241	-4.71506	-1.88572	
H	 5.72412	-4.23359	-1.70402	
H	 8.03835	-3.36735	-1.88023	
H	10.20031	-2.14613	-2.41762	
H	11.40140	-0.00840	-2.38261	
H	11.31179	 2.45869	-1.79109	
H	10.82874	 4.86821	-1.59577	
H	 9.93439	 7.16680	-1.78663	
H	 1.79019	 3.85068	 3.97998	
H	 4.80594	 4.70099	 3.98115	
111
charge=2, mult=1, Total Energy=-3522.17271 Ha
C	-0.90843	 0.24879	 0.68160	
C	-0.74965	 1.56384	 1.21926	
C	-1.54276	 2.59532	 0.63085	
C	 0.38465	 1.89425	 2.09821	
C	-1.22344	 3.94569	 0.88304	
C	-0.18840	 4.20081	 1.78556	
C	 0.60943	 3.24209	 2.37891	
C	 0.49306	 5.42599	 1.79656	
C	 0.17204	 6.45274	 0.90548	
C	 0.05589	-0.74184	 0.98271	
C	 1.08879	-0.40562	 1.85852	
C	 1.34983	 0.88868	 2.34742	
C	 1.72301	 5.24560	 2.39772	
C	 6.02893	 4.77992	 2.38554	
C	 4.11104	 5.85338	 2.39302	
C	 6.76941	 2.42664	 2.38165	
C	 6.29221	 6.08171	 1.91843	
C	 6.99515	 3.77862	 2.12365	
C	 5.07972	 6.76013	 1.92287	
C	 7.57001	 1.47710	 1.77771	
C	 7.32831	 6.43137	 1.05160	
C	 8.13311	 4.12246	 1.25480	
C	 8.60907	 1.74609	 0.88412	
C	 8.29384	 5.44562	 0.73835	
C	 8.92911	 3.10025	 0.65415	
C	 3.26818	-0.18448	 2.34398	
C	 4.62878	-0.47771	 2.08824	
C	 2.30139	-1.08384	 1.85638	
C	 4.94079	-1.61403	 1.20640	
C	 5.65601	 0.42334	 2.36518	
C	 2.55478	-2.13797	 0.97786	
C	 6.23268	-1.74355	 0.61205	
C	 6.88858	 0.25197	 1.76706	
C	 7.21335	-0.76117	 0.86211	
C	 2.75129	 6.15074	 2.13761	
C	 1.15339	 7.43903	 0.67448	
C	 2.44287	 7.30031	 1.27177	
C	 4.82967	 7.82780	 1.05998	
C	 3.48247	 8.13311	 0.75345	
C	 3.90312	-2.43845	 0.67132	
N	 2.68484	 1.02218	 2.65840	
N	 5.57505	 1.77464	 2.89822	
N	 4.69279	 4.64192	 2.69013	
N	 1.80157	 3.88625	 2.91152	
C	-1.65405	 5.01649	 0.05862	
C	-0.95838	 6.26593	 0.06967	
C	 0.88958	 8.40596	-0.35600	
C	 3.23202	 9.11107	-0.26680	
C	 5.91753	 8.30409	 0.27350	
C	 7.15985	 7.60991	 0.26959	
C	 9.25422	 5.74881	-0.28447	
C	 9.88743	 3.38648	-0.37840	
C	 9.04312	 0.68795	 0.04539	
C	 8.34732	-0.56145	 0.03422	
C	 6.50051	-2.69405	-0.43251	
C	 4.15757	-3.40015	-0.36330	
C	 1.46985	-2.60197	 0.18010	
C	 0.22744	-1.90789	 0.18271	
C	-1.86473	-0.03845	-0.34956	
C	-2.49676	 2.32512	-0.41003	
C	 1.92526	 9.27369	-0.75518	
C	10.07892	 4.72402	-0.77683	
C	 5.46622	-3.55522	-0.84920	
C	-2.68715	 0.99395	-0.82932	
C	 8.17458	 7.93683	-0.69507	
C	 9.21471	 7.04215	-0.90504	
C	10.47095	 2.29485	-1.09046	
C	10.03580	 0.97597	-0.94358	
C	 4.35065	 9.75819	-0.89079	
C	 5.65912	 9.34169	-0.68779	
C	-0.34744	 8.32758	-1.06537	
C	-1.23898	 7.26301	-0.91708	
C	-2.64209	 4.74362	-0.93934	
C	-3.07684	 3.42736	-1.10834	
C	-1.82301	-1.32181	-0.99039	
C	-0.78362	-2.21970	-0.79075	
C	 3.04132	-4.03720	-1.00165	
C	 1.73207	-3.62403	-0.79674	
C	 8.63213	-1.54327	-0.96641	
C	 7.74064	-2.60478	-1.13532	
C	-3.03199	 5.83888	-1.80006	
C	-2.36897	 7.02964	-1.78947	
C	 6.78001	 9.79311	-1.48685	
C	 7.96770	 9.12974	-1.49034	
C	10.42981	-0.10636	-1.81880	
C	 9.76645	-1.29700	-1.82963	
C	 0.61434	-4.06268	-1.60717	
C	-0.57351	-3.39965	-1.60429	
H	 8.77336	 9.45472	-2.15382	
H	 6.63138	10.65076	-2.14813	
H	 4.14589	10.52071	-1.64713	
H	 1.73749	 9.99903	-1.55134	
H	-0.54167	 9.07325	-1.84123	
H	-2.65028	 7.81648	-2.49394	
H	-3.84334	 5.67332	-2.51352	
H	-3.80780	 3.21008	-1.89207	
H	-3.39743	 0.78336	-1.63326	
H	-2.57318	-1.53771	-1.75585	
H	-1.37658	-3.71407	-2.27590	
H	 0.76575	-4.90934	-2.28186	
H	 3.24894	-4.78725	-1.76958	
H	 5.65702	-4.26823	-1.65569	
H	 7.93804	-3.33832	-1.92188	
H	10.05115	-2.07322	-2.54444	
H	11.24481	 0.06975	-2.52553	
H	11.20549	 2.52400	-1.86738	
H	10.79230	 4.94690	-1.57468	
H	 9.96790	 7.27042	-1.66389	
H	 1.75040	 3.90440	 3.94247	
H	 5.62193	 1.74013	 3.92907	
Ru	 3.68836	 2.82960	 2.79213	
109
charge=2, mult=1, Total Energy=-3520.97461 Ha
C	-0.88299	 0.26664	 0.68284	
C	-0.73012	 1.56959	 1.24713	
C	-1.55187	 2.61007	 0.69647	
C	 0.41847	 1.88968	 2.09185	
C	-1.25235	 3.95910	 0.99073	
C	-0.20188	 4.21303	 1.87264	
C	 0.70151	 3.24332	 2.35299	
C	 0.47540	 5.42099	 1.87400	
C	 0.14621	 6.45929	 1.00096	
C	 0.08748	-0.72435	 0.95096	
C	 1.12212	-0.39848	 1.82502	
C	 1.37851	 0.88551	 2.33164	
C	 1.77079	 5.15623	 2.36027	
C	 6.04946	 4.74347	 2.34930	
C	 4.12651	 5.81533	 2.35587	
C	 6.72747	 2.39258	 2.34326	
C	 6.30557	 6.04404	 1.87351	
C	 7.00547	 3.74748	 2.09527	
C	 5.09519	 6.71869	 1.87783	
C	 7.63029	 1.43175	 1.84712	
C	 7.33717	 6.38830	 1.00345	
C	 8.16411	 4.08524	 1.25572	
C	 8.68138	 1.70076	 0.96859	
C	 8.31304	 5.39694	 0.71204	
C	 8.98598	 3.05797	 0.69775	
C	 3.29970	-0.18557	 2.32477	
C	 4.65749	-0.47378	 2.07708	
C	 2.33925	-1.07718	 1.82088	
C	 4.98378	-1.61611	 1.22612	
C	 5.66245	 0.47715	 2.33657	
C	 2.60084	-2.12559	 0.94200	
C	 6.29763	-1.76660	 0.66696	
C	 6.95909	 0.22018	 1.84644	
C	 7.28932	-0.80349	 0.95818	
C	 2.77550	 6.10580	 2.11024	
C	 1.13901	 7.43317	 0.72727	
C	 2.44834	 7.27225	 1.27693	
C	 4.84048	 7.78015	 1.01296	
C	 3.48243	 8.09040	 0.73061	
C	 3.95234	-2.42908	 0.66517	
N	 2.71093	 1.01483	 2.66471	
N	 5.52655	 1.80546	 2.66688	
N	 4.71009	 4.59944	 2.66313	
N	 1.90537	 3.82441	 2.67649	
C	-1.70027	 5.03721	 0.17522	
C	-1.00177	 6.28869	 0.18552	
C	 0.86323	 8.39471	-0.29628	
C	 3.22294	 9.06545	-0.28986	
C	 5.91380	 8.24288	 0.20788	
C	 7.16132	 7.54711	 0.20296	
C	 9.27231	 5.69226	-0.31402	
C	 9.94255	 3.33260	-0.33080	
C	 9.13447	 0.63773	 0.14606	
C	 8.43638	-0.61423	 0.13540	
C	 6.58060	-2.70939	-0.37631	
C	 4.21822	-3.37205	-0.37825	
C	 1.53103	-2.56387	 0.11396	
C	 0.27260	-1.86211	 0.11854	
C	-1.83061	 0.00107	-0.35674	
C	-2.51059	 2.35873	-0.34052	
C	 1.90424	 9.24092	-0.73916	
C	10.11228	 4.66434	-0.77127	
C	 5.54982	-3.54237	-0.83842	
C	-2.67954	 1.04621	-0.80668	
C	 8.16807	 7.85990	-0.77486	
C	 9.21556	 6.97023	-0.96811	
C	10.55422	 2.23846	-1.01640	
C	10.13234	 0.91853	-0.84343	
C	 4.33576	 9.69184	-0.94804	
C	 5.64449	 9.26721	-0.76481	
C	-0.39439	 8.34170	-0.97384	
C	-1.29425	 7.28948	-0.79795	
C	-2.70052	 4.77916	-0.81751	
C	-3.12548	 3.46474	-1.01222	
C	-1.76172	-1.22393	-1.06232	
C	-0.69385	-2.13607	-0.88803	
C	 3.13651	-3.95643	-1.07921	
C	 1.80028	-3.52728	-0.89688	
C	 8.73605	-1.59575	-0.86349	
C	 7.83913	-2.64735	-1.05727	
C	-3.11039	 5.88310	-1.65658	
C	-2.44347	 7.07149	-1.64710	
C	 6.75736	 9.69894	-1.58745	
C	 7.94567	 9.03626	-1.59221	
C	10.54406	-0.16907	-1.70125	
C	 9.88352	-1.36128	-1.71077	
C	 0.73836	-3.90156	-1.78586	
C	-0.45922	-3.23358	-1.78154	
H	 8.74248	 9.35103	-2.27114	
H	 6.60228	10.54403	-2.26336	
H	 4.12172	10.44672	-1.70938	
H	 1.70139	 9.96278	-1.53500	
H	-0.59813	 9.09003	-1.74439	
H	-2.73493	 7.86593	-2.33878	
H	-3.93514	 5.72385	-2.35574	
H	-3.86646	 3.25042	-1.78679	
H	-3.39671	 0.84431	-1.60727	
H	-2.49398	-1.41652	-1.85117	
H	-1.23016	-3.48859	-2.51243	
H	 0.92264	-4.68922	-2.52030	
H	 3.35465	-4.67893	-1.87045	
H	 5.75008	-4.25573	-1.64280	
H	 8.04140	-3.38598	-1.83725	
H	10.17571	-2.14394	-2.41518	
H	11.36673	 0.00423	-2.39975	
H	11.29272	 2.46189	-1.79099	
H	10.82823	 4.87314	-1.57086	
H	 9.96485	 7.18736	-1.73402	
Ru	 3.71543	 2.81470	 2.82495	
111
charge=2, mult=3, Total Energy=-3522.16383 Ha
C	-4.40326	-2.75313	-0.06968	
C	-4.25522	-1.46896	 0.52926	
C	-5.13780	-0.43500	 0.07328	
C	-3.05922	-1.14406	 1.31146	
C	-4.85172	 0.91178	 0.39719	
C	-3.75393	 1.16416	 1.22198	
C	-2.79621	 0.20323	 1.59792	
C	-3.11263	 2.39088	 1.23740	
C	-3.52361	 3.45303	 0.42961	
C	-3.38455	-3.72137	 0.10399	
C	-2.30596	-3.38998	 0.91883	
C	-2.05838	-2.11686	 1.45455	
C	-1.78148	 2.14618	 1.62447	
C	 2.50077	 1.85298	 1.36212	
C	 0.54695	 2.86943	 1.52485	
C	 3.24167	-0.46821	 1.21071	
C	 2.68843	 3.17146	 0.91881	
C	 3.47186	 0.90168	 1.01299	
C	 1.45598	 3.81230	 1.02137	
C	 4.13861	-1.38437	 0.62846	
C	 3.66161	 3.58219	 0.01267	
C	 4.56437	 1.30408	 0.12213	
C	 5.12788	-1.05093	-0.29901	
C	 4.64536	 2.63860	-0.37130	
C	 5.37892	 0.32149	-0.53138	
C	-0.10540	-3.13258	 1.28925	
C	 1.23445	-3.37789	 0.94952	
C	-1.07367	-4.02996	 0.81278	
C	 1.53923	-4.48317	 0.03574	
C	 2.22504	-2.41118	 1.18116	
C	-0.84399	-5.04261	-0.11438	
C	 2.81848	-4.57478	-0.60574	
C	 3.49620	-2.61076	 0.60891	
C	 3.79926	-3.59132	-0.33827	
C	-0.82215	 3.13707	 1.37001	
C	-2.57719	 4.46249	 0.13645	
C	-1.23008	 4.32021	 0.60759	
C	 1.12091	 4.90447	 0.22560	
C	-0.25399	 5.18845	 0.03903	
C	 0.49676	-5.30076	-0.48980	
Ru	 0.25330	-0.15205	 1.91939	
N	-0.70389	-1.95151	 1.70627	
N	 2.07550	-1.10127	 1.56731	
N	 1.18439	 1.65779	 1.75696	
N	-1.59016	 0.80657	 1.85748	
C	-5.37885	 2.00625	-0.34041	
C	-4.71498	 3.27564	-0.32444	
C	-2.94275	 5.45366	-0.83158	
C	-0.60393	 6.19053	-0.92702	
C	 2.13550	 5.42769	-0.62246	
C	 3.40251	 4.76842	-0.72882	
C	 5.53122	 2.99743	-1.44176	
C	 6.26454	 0.66195	-1.60481	
C	 5.55435	-2.06969	-1.19373	
C	 4.89050	-3.33882	-1.21312	
C	 3.05812	-5.47110	-1.69776	
C	 0.72110	-6.20797	-1.57919	
C	-1.95699	-5.49207	-0.87722	
C	-3.22431	-4.83362	-0.76791	
C	-5.41664	-3.01817	-1.05041	
C	-6.15174	-0.68066	-0.90836	
C	-1.95692	 6.34717	-1.29802	
C	 6.37446	 2.01155	-1.99752	
C	 2.01882	-6.32377	-2.12228	
C	-6.31698	-1.99015	-1.40517	
C	 4.32043	 5.13999	-1.75697	
C	 5.39384	 4.27883	-2.04750	
C	 6.86103	-0.38733	-2.37174	
C	 6.48279	-1.72302	-2.22870	
C	 0.43805	 6.85851	-1.63110	
C	 1.78390	 6.45999	-1.54406	
C	-4.23811	 5.38779	-1.43562	
C	-5.09563	 4.30333	-1.24756	
C	-6.43188	 1.75143	-1.27805	
C	-6.83289	 0.43235	-1.49505	
C	-5.36085	-4.23878	-1.78208	
C	-4.26345	-5.11541	-1.70541	
C	-0.40215	-6.81326	-2.21187	
C	-1.72543	-6.43286	-1.92595	
C	 5.14867	-4.27414	-2.26756	
C	 4.26994	-5.34279	-2.44678	
C	-6.92377	 2.87510	-2.04473	
C	-6.29126	 4.08212	-2.03074	
C	 2.80187	 6.93341	-2.44299	
C	 4.01274	 6.30309	-2.54502	
C	 6.86685	-2.76583	-3.15423	
C	 6.23548	-3.97318	-3.17275	
C	-2.84809	-6.82821	-2.73357	
C	-4.05971	-6.20023	-2.62753	
H	 4.74270	 6.64154	-3.28432	
H	 2.56693	 7.77319	-3.10149	
H	 0.16301	 7.62897	-2.35636	
H	-2.22187	 7.09655	-2.04867	
H	-4.50883	 6.16010	-2.16034	
H	-6.64851	 4.89322	-2.67038	
H	-7.78784	 2.71915	-2.69562	
H	-7.61553	 0.22854	-2.23071	
H	-7.07769	-2.18389	-2.16622	
H	-6.14330	-4.43821	-2.51927	
H	-4.87655	-6.47423	-3.29972	
H	-2.69964	-7.60253	-3.49031	
H	-0.22085	-7.51125	-3.03387	
H	 2.18844	-7.00023	-2.96431	
H	 4.44522	-6.04279	-3.26808	
H	 6.50340	-4.71815	-3.92625	
H	 7.64122	-2.54325	-3.89273	
H	 7.54524	-0.11199	-3.17847	
H	 7.03511	 2.27789	-2.82680	
H	 6.08038	 4.54716	-2.85491	
H	 0.75313	-0.48102	 3.40090	
H	-0.06486	 0.06000	 3.47140	
111
charge=2, mult=3, Total Energy=-3522.17319 Ha
C	-0.89515	 0.26422	 0.68556	
C	-0.74495	 1.57181	 1.24922	
C	-1.55372	 2.60559	 0.68519	
C	 0.39220	 1.89963	 2.12005	
C	-1.24385	 3.95287	 0.95280	
C	-0.20505	 4.20678	 1.85118	
C	 0.60623	 3.24601	 2.42456	
C	 0.47816	 5.43313	 1.86133	
C	 0.15450	 6.46204	 0.97378	
C	 0.08082	-0.71858	 0.95681	
C	 1.12409	-0.37738	 1.82095	
C	 1.37957	 0.90500	 2.33132	
C	 1.71752	 5.24126	 2.44136	
C	 6.04091	 4.73860	 2.32392	
C	 4.11407	 5.81220	 2.36712	
C	 6.72626	 2.39554	 2.30974	
C	 6.28981	 6.03518	 1.85780	
C	 7.00345	 3.74963	 2.06736	
C	 5.07524	 6.71120	 1.88009	
C	 7.63290	 1.43325	 1.82289	
C	 7.33007	 6.38907	 0.99754	
C	 8.15773	 4.09139	 1.23462	
C	 8.67607	 1.70594	 0.93861	
C	 8.30556	 5.40789	 0.70239	
C	 8.97685	 3.06549	 0.66730	
C	 3.30612	-0.17087	 2.28824	
C	 4.65546	-0.46426	 2.03383	
C	 2.33760	-1.05567	 1.79858	
C	 4.97789	-1.61258	 1.18494	
C	 5.65968	 0.48097	 2.29454	
C	 2.59020	-2.11325	 0.92370	
C	 6.28518	-1.76128	 0.62359	
C	 6.95853	 0.22294	 1.81273	
C	 7.28172	-0.79493	 0.91604	
C	 2.75140	 6.13457	 2.15368	
C	 1.13876	 7.43826	 0.72608	
C	 2.43918	 7.28626	 1.29709	
C	 4.82411	 7.79076	 1.02997	
C	 3.47715	 8.10810	 0.75228	
C	 3.93978	-2.42258	 0.63357	
N	 2.72628	 1.03617	 2.63831	
N	 5.51899	 1.81128	 2.61465	
N	 4.70540	 4.59146	 2.65643	
N	 1.80426	 3.88189	 2.91992	
C	-1.68309	 5.02904	 0.13563	
C	-0.98572	 6.28002	 0.14602	
C	 0.86537	 8.40651	-0.30133	
C	 3.22012	 9.08655	-0.26439	
C	 5.90322	 8.25740	 0.22671	
C	 7.15334	 7.55705	 0.21090	
C	 9.25955	 5.70353	-0.32507	
C	 9.92999	 3.34288	-0.36560	
C	 9.12137	 0.64513	 0.10481	
C	 8.42442	-0.60397	 0.09323	
C	 6.55769	-2.70188	-0.42209	
C	 4.19757	-3.37427	-0.40612	
C	 1.51013	-2.56553	 0.12168	
C	 0.25739	-1.87015	 0.13797	
C	-1.85463	-0.01722	-0.34293	
C	-2.51406	 2.34293	-0.35241	
C	 1.90039	 9.26629	-0.72595	
C	10.09837	 4.67252	-0.79739	
C	 5.51832	-3.53819	-0.87269	
C	-2.69829	 1.01689	-0.79652	
C	 8.14786	 7.87249	-0.77020	
C	 9.19820	 6.97435	-0.97552	
C	10.54130	 2.24536	-1.05713	
C	10.11995	 0.93058	-0.88724	
C	 4.32310	 9.71086	-0.91975	
C	 5.64126	 9.27901	-0.73935	
C	-0.37327	 8.33906	-0.99668	
C	-1.27275	 7.27021	-0.83863	
C	-2.66907	 4.76528	-0.85971	
C	-3.10404	 3.44024	-1.03760	
C	-1.80023	-1.27384	-1.01635	
C	-0.74148	-2.17044	-0.84050	
C	 3.09004	-3.98123	-1.07391	
C	 1.77232	-3.56238	-0.87292	
C	 8.71398	-1.58871	-0.91114	
C	 7.81740	-2.63437	-1.10428	
C	-3.06023	 5.84959	-1.72224	
C	-2.39467	 7.04401	-1.71204	
C	 6.73777	 9.70680	-1.57676	
C	 7.92644	 9.03917	-1.59217	
C	10.53042	-0.16313	-1.74371	
C	 9.86716	-1.35162	-1.75496	
C	 0.67023	-3.97463	-1.71022	
C	-0.52281	-3.31508	-1.69376	
H	 8.71584	 9.34431	-2.28360	
H	 6.57342	10.54639	-2.25682	
H	 4.11167	10.46793	-1.67951	
H	 1.70135	 9.99686	-1.51449	
H	-0.57367	 9.08514	-1.77039	
H	-2.66999	 7.82888	-2.42060	
H	-3.86705	 5.68012	-2.43948	
H	-3.83877	 3.22735	-1.81885	
H	-3.41856	 0.81284	-1.59319	
H	-2.54854	-1.48091	-1.78588	
H	-1.31849	-3.60634	-2.38385	
H	 0.83148	-4.79499	-2.41420	
H	 3.29810	-4.71668	-1.85583	
H	 5.71382	-4.24566	-1.68318	
H	 8.01725	-3.36880	-1.88907	
H	10.16224	-2.13464	-2.45817	
H	11.35690	 0.00697	-2.43861	
H	11.27864	 2.47252	-1.83168	
H	10.81017	 4.88866	-1.59879	
H	 9.93950	 7.19588	-1.74809	
H	 1.85878	 3.84281	 3.95027	
H	 3.83270	 2.73257	 4.35231	
Ru	 3.74452	 2.79829	 2.80653	
111
charge=2, mult=3, Total Energy=-3522.18352 Ha
C	-0.90031	 0.25574	 0.66870	
C	-0.74778	 1.56136	 1.23528	
C	-1.54899	 2.59958	 0.67222	
C	 0.38797	 1.88404	 2.11242	
C	-1.22823	 3.94592	 0.94133	
C	-0.18593	 4.19458	 1.83770	
C	 0.61026	 3.23096	 2.41913	
C	 0.50390	 5.41934	 1.85607	
C	 0.16736	 6.45166	 0.97421	
C	 0.07190	-0.73391	 0.94116	
C	 1.10853	-0.40396	 1.81703	
C	 1.36329	 0.88351	 2.32373	
C	 1.72976	 5.23765	 2.46499	
C	 6.13769	 4.79751	 2.42277	
C	 4.12968	 5.91393	 2.46541	
C	 6.73127	 2.40751	 2.33115	
C	 6.30871	 6.03648	 1.84361	
C	 7.03686	 3.77066	 2.12004	
C	 5.07785	 6.71484	 1.86035	
C	 7.62703	 1.44705	 1.82726	
C	 7.32900	 6.37531	 0.95174	
C	 8.17526	 4.09513	 1.24767	
C	 8.68527	 1.71246	 0.95492	
C	 8.31172	 5.39999	 0.68565	
C	 8.99332	 3.06547	 0.68383	
C	 3.29299	-0.17560	 2.26909	
C	 4.64524	-0.45634	 2.01122	
C	 2.32392	-1.07453	 1.78987	
C	 4.97213	-1.60168	 1.16309	
C	 5.64735	 0.49269	 2.27327	
C	 2.58393	-2.11671	 0.90262	
C	 6.28267	-1.74969	 0.61108	
C	 6.94595	 0.23767	 1.79764	
C	 7.27539	-0.78428	 0.90990	
C	 2.76637	 6.15441	 2.20114	
C	 1.14548	 7.43312	 0.72867	
C	 2.44616	 7.28585	 1.30326	
C	 4.82395	 7.77244	 0.98039	
C	 3.47681	 8.09439	 0.73164	
C	 3.93681	-2.41589	 0.60759	
Ru	 3.72092	 2.77959	 2.78196	
N	 2.70698	 1.01913	 2.61541	
N	 5.51575	 1.81664	 2.62016	
N	 4.79159	 4.71098	 2.95037	
N	 1.79787	 3.86926	 2.95149	
C	-1.67562	 5.02766	 0.13952	
C	-0.98165	 6.27465	 0.15724	
C	 0.86129	 8.40766	-0.29329	
C	 3.20885	 9.07427	-0.28954	
C	 5.89640	 8.22746	 0.16687	
C	 7.14235	 7.53167	 0.15115	
C	 9.27042	 5.68928	-0.34722	
C	 9.95283	 3.33865	-0.34736	
C	 9.13484	 0.64429	 0.12797	
C	 8.43319	-0.59846	 0.10545	
C	 6.55991	-2.69196	-0.43137	
C	 4.19977	-3.36285	-0.43429	
C	 1.50392	-2.56721	 0.09479	
C	 0.25388	-1.87847	 0.11395	
C	-1.85651	-0.01577	-0.36609	
C	-2.51350	 2.34180	-0.36366	
C	 1.88747	 9.26351	-0.72677	
C	10.12127	 4.66276	-0.79372	
C	 5.52182	-3.52511	-0.89215	
C	-2.69536	 1.02216	-0.81303	
C	 8.13899	 7.84253	-0.82871	
C	 9.19563	 6.95168	-1.01394	
C	10.57169	 2.23731	-1.02212	
C	10.14674	 0.92370	-0.85130	
C	 4.31212	 9.68530	-0.95900	
C	 5.62639	 9.24931	-0.79819	
C	-0.39650	 8.34709	-0.96690	
C	-1.28601	 7.28557	-0.80888	
C	-2.68341	 4.76791	-0.84405	
C	-3.11318	 3.45451	-1.03097	
C	-1.80116	-1.27718	-1.04258	
C	-0.75027	-2.17186	-0.86893	
C	 3.08892	-3.97501	-1.10384	
C	 1.77486	-3.56345	-0.90390	
C	 8.72987	-1.58723	-0.89308	
C	 7.82862	-2.62733	-1.09747	
C	-3.09752	 5.87693	-1.67510	
C	-2.43719	 7.06810	-1.65752	
C	 6.72226	 9.67067	-1.64337	
C	 7.91048	 9.00492	-1.65864	
C	10.56481	-0.17260	-1.70018	
C	 9.89583	-1.35803	-1.72040	
C	 0.66509	-3.98039	-1.73517	
C	-0.52718	-3.32364	-1.71800	
H	 8.69814	 9.30888	-2.35263	
H	 6.55649	10.50784	-2.32620	
H	 4.09458	10.44022	-1.71945	
H	 1.68211	 9.99131	-1.51596	
H	-0.60606	 9.10317	-1.72838	
H	-2.73487	 7.86770	-2.34047	
H	-3.92448	 5.72117	-2.37262	
H	-3.85605	 3.24754	-1.80622	
H	-3.41024	 0.82432	-1.61611	
H	-2.54860	-1.47918	-1.81445	
H	-1.32435	-3.62215	-2.40366	
H	 0.82374	-4.80520	-2.43480	
H	 3.30162	-4.70884	-1.88604	
H	 5.72299	-4.22933	-1.70403	
H	 8.03615	-3.36200	-1.88023	
H	10.19701	-2.14292	-2.41895	
H	11.40154	-0.00663	-2.38374	
H	11.31672	 2.45928	-1.79085	
H	10.83591	 4.87069	-1.59445	
H	 9.93785	 7.16772	-1.78727	
H	 1.79487	 3.83944	 3.98340	
H	 4.80807	 4.68799	 3.98245	
111
charge=2, mult=3, Total Energy=-3522.18465 Ha
C	-0.91045	 0.26019	 0.67870	
C	-0.75813	 1.57254	 1.22503	
C	-1.55642	 2.60336	 0.64204	
C	 0.37449	 1.90401	 2.10343	
C	-1.24086	 3.95309	 0.89885	
C	-0.20844	 4.20956	 1.80413	
C	 0.59298	 3.25107	 2.39400	
C	 0.47493	 5.43421	 1.81321	
C	 0.15718	 6.45829	 0.91786	
C	 0.06061	-0.72425	 0.96883	
C	 1.09893	-0.38155	 1.83771	
C	 1.35068	 0.90489	 2.33717	
C	 1.70704	 5.24904	 2.40969	
C	 6.02776	 4.76266	 2.37250	
C	 4.10074	 5.83721	 2.37657	
C	 6.78669	 2.41715	 2.39793	
C	 6.28181	 6.05711	 1.89593	
C	 7.00580	 3.76821	 2.12834	
C	 5.06663	 6.73454	 1.89832	
C	 7.59051	 1.46772	 1.79720	
C	 7.32370	 6.41362	 1.03691	
C	 8.14209	 4.11339	 1.26044	
C	 8.62675	 1.73818	 0.90047	
C	 8.29607	 5.43398	 0.73500	
C	 8.94331	 3.09172	 0.66560	
C	 3.27803	-0.16950	 2.33085	
C	 4.63996	-0.47325	 2.08925	
C	 2.31420	-1.05889	 1.83377	
C	 4.95015	-1.60825	 1.20648	
C	 5.67185	 0.41985	 2.37837	
C	 2.56518	-2.11960	 0.96057	
C	 6.24440	-1.74341	 0.61791	
C	 6.90651	 0.24346	 1.78446	
C	 7.22786	-0.76670	 0.87487	
C	 2.73991	 6.14599	 2.13672	
C	 1.14123	 7.43923	 0.67996	
C	 2.43325	 7.29476	 1.27092	
C	 4.81914	 7.80939	 1.04165	
C	 3.47368	 8.12119	 0.74394	
C	 3.91181	-2.42633	 0.66271	
N	 2.68865	 1.03728	 2.65947	
N	 5.59274	 1.76863	 2.90821	
N	 4.68812	 4.62444	 2.68581	
N	 1.78452	 3.89249	 2.91972	
C	-1.67193	 5.02468	 0.07351	
C	-0.97567	 6.27226	 0.08301	
C	 0.87716	 8.40531	-0.35213	
C	 3.22277	 9.09943	-0.27602	
C	 5.90719	 8.28431	 0.25658	
C	 7.15276	 7.59009	 0.25426	
C	 9.25705	 5.73699	-0.28736	
C	 9.90126	 3.37761	-0.36825	
C	 9.06092	 0.67942	 0.06049	
C	 8.36425	-0.56789	 0.04778	
C	 6.51246	-2.69290	-0.42844	
C	 4.16673	-3.38802	-0.37196	
C	 1.48028	-2.58203	 0.16377	
C	 0.23466	-1.88798	 0.16790	
C	-1.86729	-0.02675	-0.35214	
C	-2.51025	 2.33362	-0.39997	
C	 1.91300	 9.26763	-0.75837	
C	10.08852	 4.71259	-0.77313	
C	 5.47821	-3.54860	-0.85215	
C	-2.69648	 1.00509	-0.82549	
C	 8.16512	 7.91716	-0.71008	
C	 9.21061	 7.02394	-0.91509	
C	10.48876	 2.28526	-1.07693	
C	10.05480	 0.96690	-0.92830	
C	 4.33954	 9.73860	-0.90579	
C	 5.64991	 9.31886	-0.70554	
C	-0.36338	 8.33075	-1.05684	
C	-1.25678	 7.26916	-0.90457	
C	-2.66130	 4.75234	-0.92407	
C	-3.09458	 3.43650	-1.09479	
C	-1.81862	-1.30345	-1.00019	
C	-0.77381	-2.19971	-0.80557	
C	 3.05261	-4.01696	-1.01633	
C	 1.74149	-3.60063	-0.81426	
C	 8.64933	-1.54929	-0.95395	
C	 7.75588	-2.60758	-1.12688	
C	-3.05341	 5.84795	-1.78318	
C	-2.38951	 7.03799	-1.77384	
C	 6.76716	 9.76626	-1.51036	
C	 7.95581	 9.10375	-1.51261	
C	10.45062	-0.11563	-1.80227	
C	 9.78616	-1.30537	-1.81438	
C	 0.62774	-4.03485	-1.63093	
C	-0.56108	-3.37279	-1.62679	
H	 8.75969	 9.42511	-2.17985	
H	 6.61581	10.61960	-2.17646	
H	 4.13554	10.49981	-1.66365	
H	 1.72446	 9.99272	-1.55452	
H	-0.55787	 9.07643	-1.83257	
H	-2.67144	 7.82546	-2.47730	
H	-3.86649	 5.68272	-2.49470	
H	-3.82629	 3.21923	-1.87776	
H	-3.40709	 0.79516	-1.62928	
H	-2.56749	-1.51936	-1.76692	
H	-1.36218	-3.68311	-2.30252	
H	 0.78219	-4.87672	-2.31080	
H	 3.25973	-4.76532	-1.78606	
H	 5.66974	-4.26117	-1.65880	
H	 7.95329	-3.34098	-1.91351	
H	10.07102	-2.08214	-2.52847	
H	11.26712	 0.06021	-2.50730	
H	11.22392	 2.51428	-1.85326	
H	10.80220	 4.93471	-1.57088	
H	 9.96263	 7.25244	-1.67504	
H	 1.75134	 3.90219	 3.95148	
H	 5.62171	 1.74224	 3.93990	
Ru	 3.68930	 2.83065	 2.84034	
109
charge=2, mult=3, Total Energy=-3520.97336 Ha
C	-0.88593	 0.27891	 0.67341	
C	-0.73788	 1.57859	 1.24205	
C	-1.56293	 2.61656	 0.70188	
C	 0.41622	 1.89997	 2.08427	
C	-1.25789	 3.96251	 0.99746	
C	-0.20095	 4.21359	 1.87553	
C	 0.69870	 3.24756	 2.35351	
C	 0.47416	 5.42552	 1.88661	
C	 0.13863	 6.46856	 1.02006	
C	 0.09223	-0.70759	 0.93737	
C	 1.13346	-0.36971	 1.79929	
C	 1.38240	 0.90803	 2.30819	
C	 1.76535	 5.16201	 2.37083	
C	 6.04434	 4.73376	 2.33841	
C	 4.11463	 5.81044	 2.35072	
C	 6.72967	 2.39401	 2.34088	
C	 6.29212	 6.02112	 1.85334	
C	 7.01074	 3.74653	 2.09516	
C	 5.07470	 6.70045	 1.86151	
C	 7.62799	 1.43730	 1.84161	
C	 7.33120	 6.37539	 0.99560	
C	 8.16290	 4.08417	 1.25655	
C	 8.68263	 1.70540	 0.96563	
C	 8.30895	 5.39415	 0.71122	
C	 8.98716	 3.05682	 0.69531	
C	 3.31240	-0.16818	 2.29617	
C	 4.66208	-0.46733	 2.05803	
C	 2.35110	-1.04867	 1.79165	
C	 4.98679	-1.61298	 1.20546	
C	 5.66252	 0.47976	 2.32391	
C	 2.60251	-2.10706	 0.92128	
C	 6.29803	-1.76568	 0.65097	
C	 6.95244	 0.22557	 1.83067	
C	 7.28532	-0.79997	 0.94236	
C	 2.76468	 6.11444	 2.12170	
C	 1.12489	 7.44019	 0.74545	
C	 2.43763	 7.27669	 1.29322	
C	 4.82118	 7.77564	 1.01254	
C	 3.46974	 8.09295	 0.74311	
C	 3.95333	-2.41855	 0.64214	
N	 2.72689	 1.04607	 2.64713	
N	 5.52434	 1.80846	 2.67165	
N	 4.70048	 4.58923	 2.67673	
N	 1.90529	 3.82667	 2.69115	
C	-1.71206	 5.04578	 0.19371	
C	-1.01517	 6.29582	 0.20483	
C	 0.84303	 8.40610	-0.27756	
C	 3.20542	 9.06621	-0.27792	
C	 5.89610	 8.23562	 0.20467	
C	 7.14918	 7.53633	 0.19624	
C	 9.26501	 5.68648	-0.31854	
C	 9.94709	 3.33075	-0.33546	
C	 9.13421	 0.63824	 0.13920	
C	 8.43688	-0.61142	 0.12746	
C	 6.57696	-2.71091	-0.39200	
C	 4.21504	-3.37163	-0.39843	
C	 1.52558	-2.55186	 0.10751	
C	 0.27226	-1.85300	 0.11558	
C	-1.84461	 0.00622	-0.35932	
C	-2.52534	 2.36247	-0.33159	
C	 1.87637	 9.25014	-0.72480	
C	10.11676	 4.65534	-0.77847	
C	 5.54267	-3.54636	-0.85277	
C	-2.69663	 1.04622	-0.79839	
C	 8.13251	 7.84028	-0.79206	
C	 9.19488	 6.93988	-0.98509	
C	10.55982	 2.23531	-1.01992	
C	10.13455	 0.91555	-0.84747	
C	 4.30143	 9.67056	-0.95131	
C	 5.62775	 9.23794	-0.77511	
C	-0.41776	 8.35387	-0.95010	
C	-1.31535	 7.29780	-0.77329	
C	-2.71448	 4.78737	-0.79595	
C	-3.13950	 3.47099	-0.99357	
C	-1.77676	-1.23472	-1.04907	
C	-0.71365	-2.13831	-0.87589	
C	 3.11751	-3.96342	-1.08041	
C	 1.79162	-3.53496	-0.89216	
C	 8.73420	-1.59367	-0.87129	
C	 7.83569	-2.64545	-1.06703	
C	-3.12817	 5.89027	-1.63180	
C	-2.46458	 7.08130	-1.62095	
C	 6.70842	 9.64492	-1.63472	
C	 7.90273	 8.97867	-1.64269	
C	10.54550	-0.17047	-1.70647	
C	 9.88118	-1.36108	-1.71768	
C	 0.70877	-3.92611	-1.75634	
C	-0.48577	-3.26041	-1.74842	
H	 8.68314	 9.26496	-2.35189	
H	 6.53495	10.46291	-2.33831	
H	 4.08903	10.41637	-1.72218	
H	 1.67366	 9.97710	-1.51585	
H	-0.62608	 9.10506	-1.71654	
H	-2.75761	 7.87689	-2.31042	
H	-3.95296	 5.73045	-2.33082	
H	-3.88230	 3.26300	-1.76831	
H	-3.41577	 0.84738	-1.59755	
H	-2.51588	-1.43585	-1.82929	
H	-1.26796	-3.53370	-2.46078	
H	 0.88050	-4.73080	-2.47551	
H	 3.32822	-4.69389	-1.86627	
H	 5.74340	-4.25778	-1.65833	
H	 8.04150	-3.38086	-1.84930	
H	10.17156	-2.14299	-2.42372	
H	11.36852	 0.00312	-2.40429	
H	11.30087	 2.45841	-1.79208	
H	10.83391	 4.86906	-1.57555	
H	 9.93180	 7.15563	-1.76347	
Ru	 3.71334	 2.81674	 2.91214	
103
charge=0, mult=5, Total Energy=-3143.36475 Ha
N	23.32878	18.92597	-0.10976	
N	21.96079	21.36219	-0.09748	
N	25.67983	20.24808	-0.11387	
N	24.31198	22.68421	-0.10585	
C	15.90036	19.16998	 0.06673	
C	15.88646	20.52637	 0.12962	
C	18.30683	14.88807	 0.04183	
C	18.31770	16.32155	 0.01492	
C	17.12533	17.04151	 0.00709	
C	18.37390	19.14365	 0.02636	
C	17.13038	18.43426	 0.02712	
C	18.35413	20.56182	 0.08052	
C	17.10939	21.27689	 0.14807	
C	18.28852	23.41550	 0.24917	
C	17.09453	22.66565	 0.23301	
C	18.30691	24.83258	 0.34910	
C	20.73556	14.82430	 0.11252	
C	19.45841	14.17028	 0.09271	
C	20.77143	16.25991	 0.05732	
C	19.57024	17.01487	 0.01462	
C	20.87726	19.15045	-0.04051	
C	19.61572	18.44118	-0.00454	
C	20.83442	20.59644	-0.02596	
C	19.57199	21.28077	 0.07300	
C	20.72913	23.44038	 0.15796	
C	19.52401	22.70487	 0.15759	
C	20.73641	24.85171	 0.26039	
C	19.49506	25.55493	 0.35870	
C	20.74975	27.66098	 0.45219	
C	19.56233	26.99310	 0.45730	
C	23.17580	14.71919	 0.20625	
C	21.91452	14.08898	 0.18740	
C	23.21051	16.14470	 0.12590	
C	22.01858	16.92659	 0.05116	
C	22.08963	18.36150	-0.03711	
C	23.16294	23.41655	 0.02732	
C	21.93264	22.72470	 0.03198	
C	23.17736	24.81706	 0.14866	
C	21.96829	25.54454	 0.25536	
C	23.24740	27.61082	 0.32794	
C	22.01297	26.97095	 0.34805	
C	25.63090	14.63768	 0.31214	
C	24.39634	13.99787	 0.29857	
C	25.67494	16.06440	 0.22420	
C	24.46514	16.79223	 0.12876	
C	25.70898	18.88506	 0.01054	
C	24.47874	18.19316	 0.01227	
C	25.55157	23.24852	-0.04048	
C	25.62328	24.68308	 0.05246	
C	24.43193	25.46465	 0.13890	
C	25.72832	27.52018	 0.19812	
C	24.46723	26.88987	 0.22406	
C	28.08223	14.61522	 0.40432	
C	26.89482	13.94731	 0.40491	
C	28.14880	16.05375	 0.31048	
C	26.90681	16.75727	 0.22315	
C	28.11843	18.90451	 0.11980	
C	26.91335	18.16897	 0.12566	
C	28.06984	20.32890	 0.04068	
C	26.80676	21.01358	-0.04708	
C	28.02565	23.16877	-0.02620	
C	26.76389	22.45957	-0.05576	
C	28.07127	24.59499	-0.00230	
C	26.87043	25.34978	 0.05178	
C	28.18367	27.43929	 0.08497	
C	26.90671	26.78517	 0.11182	
C	29.33685	16.77618	 0.29552	
C	30.54838	18.94355	 0.17910	
C	29.35451	18.19361	 0.20056	
C	30.53294	20.33258	 0.09913	
C	29.28775	21.04786	 0.04255	
C	30.51117	23.17562	-0.01194	
C	29.26765	22.46621	-0.00649	
C	30.51607	24.56841	-0.02726	
C	29.32378	25.28832	-0.00858	
C	29.33484	26.72170	 0.02320	
C	31.75573	21.08318	 0.07498	
C	31.74142	22.43977	 0.01674	
H	29.02110	14.05908	 0.47412	
H	30.29063	16.24564	 0.35852	
H	31.50840	18.42333	 0.22892	
H	32.70043	20.53457	 0.10780	
H	32.67662	23.00558	 0.00226	
H	31.46871	25.10419	-0.03263	
H	30.30402	27.22694	 0.00762	
H	28.20699	28.53143	 0.11994	
H	25.78317	28.61064	 0.25055	
H	23.29010	28.70120	 0.39452	
H	20.76265	28.75184	 0.52656	
H	18.62398	27.54898	 0.53561	
H	17.35359	25.36290	 0.42042	
H	16.13487	23.18567	 0.29114	
H	14.94199	21.07483	 0.17069	
H	14.96509	18.60420	 0.05668	
H	16.17265	16.50577	 0.00654	
H	17.33757	14.38286	 0.03147	
H	19.43532	13.07802	 0.12399	
H	21.86003	12.99834	 0.23631	
H	24.35409	12.90726	 0.36155	
H	26.88245	12.85617	 0.47537	
H	23.52806	20.56884	-3.18919	
H	24.13350	21.03682	-3.19000	
Ru	23.81867	20.80604	-0.57740	
103
charge=0, mult=5, Total Energy=-3143.32626 Ha
N	23.33073	18.90651	-0.04886	
N	21.92569	21.35465	-0.29169	
N	25.68083	20.21630	-0.15780	
N	24.32309	22.74431	-0.77040	
C	15.89887	19.14574	 0.20578	
C	15.88260	20.50679	 0.23664	
C	18.29738	14.86937	 0.16921	
C	18.30998	16.30044	 0.12810	
C	17.12238	17.01975	 0.14729	
C	18.36809	19.12928	 0.07546	
C	17.12575	18.41614	 0.13769	
C	18.34200	20.54482	 0.08487	
C	17.09987	21.25949	 0.18593	
C	18.27991	23.40799	 0.18188	
C	17.08616	22.65252	 0.23910	
C	18.30021	24.82198	 0.26709	
C	20.72664	14.80047	 0.16118	
C	19.44901	14.14853	 0.18560	
C	20.76272	16.24000	 0.09857	
C	19.56956	16.99598	 0.08093	
C	20.87198	19.13446	-0.05148	
C	19.61413	18.42627	 0.03007	
C	20.81187	20.58969	-0.12689	
C	19.55644	21.26891	-0.00613	
C	20.70796	23.43981	-0.05585	
C	19.51186	22.69809	 0.03484	
C	20.72200	24.85244	 0.04868	
C	19.48841	25.55256	 0.21858	
C	20.74667	27.65517	 0.31513	
C	19.55743	26.98545	 0.33817	
C	23.17251	14.69588	 0.18723	
C	21.90360	14.06283	 0.20207	
C	23.20674	16.12328	 0.11776	
C	22.01512	16.90924	 0.06682	
C	22.08407	18.33778	-0.01838	
C	23.11320	23.43911	-0.37561	
C	21.91135	22.72621	-0.25432	
C	23.15857	24.82173	-0.17995	
C	21.95570	25.54866	 0.01238	
C	23.24530	27.60734	 0.16856	
C	22.00384	26.96927	 0.16342	
C	25.63619	14.61761	 0.21739	
C	24.38306	13.97560	 0.23649	
C	25.67319	16.03510	 0.14441	
C	24.45891	16.76501	 0.09745	
C	25.71502	18.85987	-0.03540	
C	24.47441	18.16552	 0.01409	
C	25.58688	23.26700	-0.27714	
C	25.62486	24.67315	-0.11806	
C	24.42131	25.46546	-0.12226	
C	25.72013	27.50371	 0.17815	
C	24.45698	26.87815	 0.06325	
C	28.08414	14.59265	 0.24200	
C	26.88976	13.92266	 0.26550	
C	28.14221	16.02398	 0.16644	
C	26.91116	16.72940	 0.11646	
C	28.12030	18.88111	 0.01145	
C	26.91903	18.14464	 0.03144	
C	28.06934	20.31039	-0.04770	
C	26.81879	20.99018	-0.13920	
C	28.02337	23.14670	-0.01680	
C	26.76425	22.44438	-0.15966	
C	28.06395	24.57281	 0.07144	
C	26.86725	25.33382	 0.05904	
C	28.17470	27.41126	 0.29497	
C	26.90159	26.76509	 0.17707	
C	29.34323	16.75926	 0.14221	
C	30.55769	18.92147	 0.07829	
C	29.35605	18.16900	 0.07387	
C	30.54064	20.31273	 0.05689	
C	29.29491	21.02930	 0.00366	
C	30.51158	23.15382	 0.11881	
C	29.26805	22.44151	 0.03110	
C	30.51103	24.54283	 0.19206	
C	29.31638	25.26304	 0.18473	
C	29.32787	26.69020	 0.29292	
C	31.76119	21.06331	 0.10663	
C	31.74261	22.42183	 0.13940	
H	29.02326	14.03457	 0.28023	
H	30.29625	16.22563	 0.18463	
H	31.51622	18.39833	 0.11984	
H	32.70645	20.51549	 0.13058	
H	32.67511	22.98977	 0.18930	
H	31.46057	25.07871	 0.26693	
H	30.29603	27.18988	 0.37944	
H	28.19802	28.50042	 0.38316	
H	25.77117	28.58958	 0.29297	
H	23.29441	28.69214	 0.29363	
H	20.76131	28.74356	 0.41990	
H	18.62245	27.53943	 0.45988	
H	17.35087	25.35087	 0.38796	
H	16.12890	23.17197	 0.33169	
H	14.93740	21.05184	 0.30180	
H	14.96550	18.57814	 0.24511	
H	16.16967	16.48545	 0.18771	
H	17.32714	14.36662	 0.19469	
H	19.42532	13.05660	 0.22388	
H	21.85064	12.97234	 0.25102	
H	24.34404	12.88441	 0.29060	
H	26.87813	12.83103	 0.32242	
H	23.74737	20.49356	-1.90043	
H	24.38805	22.78955	-1.79627	
Ru	23.79752	20.78132	-0.36629	
103
charge=0, mult=5, Total Energy=-3143.32225 Ha
N	23.25485	18.95562	-0.25493	
N	21.96313	21.27266	-0.22309	
N	25.66931	20.35200	-0.04442	
N	24.40409	22.65411	 0.06560	
C	15.87677	19.16350	 0.09455	
C	15.87580	20.52206	 0.13405	
C	18.29090	14.86606	 0.12352	
C	18.28853	16.29999	 0.05928	
C	17.09248	17.01957	 0.05395	
C	18.34374	19.11958	 0.00919	
C	17.10106	18.41534	 0.04654	
C	18.34002	20.54021	 0.05242	
C	17.10483	21.26162	 0.12484	
C	18.31343	23.38324	 0.18752	
C	17.11452	22.65429	 0.19086	
C	18.34089	24.80356	 0.27439	
C	20.72132	14.82324	 0.15426	
C	19.45077	14.15852	 0.17148	
C	20.74638	16.25140	 0.06824	
C	19.53692	16.99479	 0.01853	
C	20.83311	19.12024	-0.12362	
C	19.58047	18.41705	-0.04085	
C	20.82310	20.56468	-0.10698	
C	19.56154	21.24897	 0.02920	
C	20.77276	23.37109	 0.10065	
C	19.54567	22.66487	 0.09857	
C	20.77666	24.78495	 0.20556	
C	19.53147	25.50274	 0.28614	
C	20.77778	27.60650	 0.36613	
C	19.59369	26.94272	 0.36860	
C	23.16332	14.75731	 0.20380	
C	21.91887	14.11051	 0.22201	
C	23.19051	16.18242	 0.10015	
C	21.98786	16.92618	 0.03326	
C	22.05663	18.35523	-0.11577	
C	23.20261	23.32304	 0.06639	
C	21.97485	22.62603	-0.02044	
C	23.21274	24.73357	 0.14998	
C	22.00186	25.47119	 0.21159	
C	23.25605	27.56019	 0.28272	
C	22.03896	26.90781	 0.28750	
C	25.60875	14.69792	 0.27558	
C	24.39277	14.04467	 0.28558	
C	25.64440	16.13431	 0.17766	
C	24.43183	16.86732	 0.07998	
C	25.66143	18.99029	-0.01778	
C	24.42183	18.27680	-0.06509	
C	25.62223	23.25166	 0.05797	
C	25.66737	24.68041	 0.09723	
C	24.45757	25.41906	 0.15804	
C	25.73086	27.49474	 0.19000	
C	24.48371	26.84350	 0.21262	
C	28.05269	14.66411	 0.32789	
C	26.86969	13.99948	 0.35079	
C	28.11212	16.10349	 0.23310	
C	26.86571	16.82200	 0.16010	
C	28.09702	18.94032	 0.08207	
C	26.86580	18.24079	 0.07606	
C	28.08580	20.35279	 0.03537	
C	26.81569	21.03339	-0.00201	
C	28.07248	23.19195	 0.02496	
C	26.81833	22.48762	 0.02348	
C	28.11528	24.61271	 0.04292	
C	26.90667	25.35577	 0.08477	
C	28.20022	27.45315	 0.09974	
C	26.92807	26.78753	 0.12445	
C	29.30413	16.79830	 0.21256	
C	30.53046	18.94512	 0.11632	
C	29.33366	18.21925	 0.13696	
C	30.54183	20.34193	 0.06299	
C	29.30838	21.06286	 0.03572	
C	30.54840	23.18873	 0.00662	
C	29.30702	22.48601	 0.01625	
C	30.55723	24.58886	 0.00540	
C	29.36563	25.30910	 0.03003	
C	29.35963	26.74607	 0.05230	
C	31.77058	21.07939	 0.04229	
C	31.77133	22.43956	 0.01071	
H	28.99594	14.11418	 0.38347	
H	30.25086	16.25411	 0.26128	
H	31.48147	18.40654	 0.14671	
H	32.71067	20.52193	 0.05449	
H	32.71374	22.99313	-0.00326	
H	31.51129	25.12166	-0.00341	
H	30.32254	27.26309	 0.03603	
H	28.21453	28.54581	 0.12267	
H	25.75916	28.58721	 0.22482	
H	23.28707	28.65163	 0.33364	
H	20.79870	28.69789	 0.42620	
H	18.65219	27.49496	 0.43038	
H	17.39323	25.34490	 0.33565	
H	16.16411	23.19110	 0.25373	
H	14.93605	21.07839	 0.17896	
H	14.93580	18.60745	 0.10934	
H	16.13995	16.48473	 0.08174	
H	17.32680	14.35139	 0.14326	
H	19.43596	13.06708	 0.22841	
H	21.88565	13.02009	 0.29552	
H	24.36369	12.95436	 0.35952	
H	26.84978	12.90890	 0.42484	
H	23.55348	20.55211	-3.60092	
H	24.45090	21.61246	 0.08052	
Ru	23.21360	20.41518	-1.94114	
103
charge=0, mult=5, Total Energy=-3143.31190 Ha
Ru	23.81247	20.78740	-0.49857	
N	23.28249	18.81632	-0.87087	
N	21.94249	21.35466	-0.18220	
N	25.77055	20.21345	-0.85805	
N	24.30015	22.67707	-0.17247	
C	15.90276	19.15580	 0.30476	
C	15.88337	20.51273	 0.26160	
C	18.31931	14.88681	 0.44323	
C	18.32482	16.31125	 0.30479	
C	17.13275	17.03320	 0.34073	
C	18.37057	19.13042	 0.11459	
C	17.13335	18.42141	 0.25009	
C	18.34371	20.54905	 0.07931	
C	17.10151	21.26536	 0.16800	
C	18.27417	23.40779	 0.14014	
C	17.08268	22.65794	 0.18324	
C	18.29107	24.83083	 0.20184	
C	20.74039	14.80922	 0.25462	
C	19.47235	14.16630	 0.42824	
C	20.76884	16.23557	 0.09648	
C	19.57125	16.99929	 0.13670	
C	20.86895	19.12675	-0.16411	
C	19.61069	18.42466	 0.03005	
C	20.81822	20.58607	-0.13617	
C	19.55988	21.26699	-0.00924	
C	20.71212	23.43688	 0.02965	
C	19.50889	22.69734	 0.04613	
C	20.72015	24.85138	 0.10888	
C	19.47583	25.55517	 0.19084	
C	20.73176	27.66359	 0.25895	
C	19.54425	26.99647	 0.26297	
C	23.17272	14.70489	 0.07448	
C	21.92562	14.07271	 0.24297	
C	23.20723	16.11067	-0.15327	
C	22.00043	16.89860	-0.14053	
C	22.03204	18.29931	-0.32729	
C	23.14680	23.41187	-0.06547	
C	21.91633	22.72128	-0.06799	
C	23.16295	24.81290	 0.02772	
C	21.95106	25.54268	 0.10626	
C	23.23289	27.60669	 0.18563	
C	21.99785	26.97179	 0.18324	
C	25.63026	14.61347	 0.11206	
C	24.39853	13.98447	 0.16784	
C	25.67335	16.03291	-0.09114	
C	24.46554	16.74346	-0.27130	
C	25.71549	18.80639	-0.52444	
C	24.51283	18.13120	-0.52953	
C	25.54189	23.23831	-0.13624	
C	25.61564	24.66801	-0.01994	
C	24.42070	25.45586	 0.03707	
C	25.71718	27.50855	 0.15050	
C	24.45671	26.88049	 0.12161	
C	28.07522	14.58905	 0.26853	
C	26.89018	13.92330	 0.26965	
C	28.14068	16.02405	 0.11075	
C	26.90525	16.72490	-0.09013	
C	28.12121	18.87188	-0.15200	
C	26.92576	18.12615	-0.26652	
C	28.07744	20.31214	-0.14230	
C	26.86386	21.01289	-0.32182	
C	28.01830	23.14774	 0.00870	
C	26.76241	22.43706	-0.16728	
C	28.06086	24.57436	 0.08088	
C	26.86222	25.33414	 0.05264	
C	28.17424	27.41816	 0.20289	
C	26.89689	26.76832	 0.12967	
C	29.31890	16.74899	 0.16253	
C	30.53201	18.90748	 0.22215	
C	29.34145	18.17066	 0.06761	
C	30.52084	20.30315	 0.22568	
C	29.28657	21.02030	 0.07757	
C	30.49533	23.14867	 0.25229	
C	29.25738	22.44070	 0.10668	
C	30.49882	24.54275	 0.27559	
C	29.31155	25.26345	 0.19454	
C	29.32412	26.69684	 0.23670	
C	31.73165	21.05312	 0.37728	
C	31.71624	22.41292	 0.38072	
H	29.01262	14.04259	 0.40232	
H	30.26531	16.22448	 0.32035	
H	31.47779	18.37837	 0.36189	
H	32.67122	20.50541	 0.48676	
H	32.64529	22.97834	 0.49150	
H	31.44768	25.07663	 0.37330	
H	30.29287	27.19858	 0.30575	
H	28.19864	28.51017	 0.24433	
H	25.77342	28.59861	 0.21107	
H	23.27793	28.69744	 0.24753	
H	20.74357	28.75561	 0.31677	
H	18.60588	27.55475	 0.32403	
H	17.33669	25.36006	 0.26968	
H	16.12316	23.17691	 0.25300	
H	14.93858	21.06004	 0.31267	
H	14.97204	18.58884	 0.39084	
H	16.18492	16.50108	 0.45636	
H	17.35478	14.38868	 0.57219	
H	19.45330	13.07984	 0.54645	
H	21.88652	12.99080	 0.39124	
H	24.35413	12.90402	 0.33036	
H	26.86945	12.83863	 0.40494	
H	23.18047	18.77873	-1.89587	
H	25.85194	20.28423	-1.88338	
103
charge=0, mult=5, Total Energy=-3143.32082 Ha
N	23.24761	18.91859	 0.06776	
N	21.98439	21.23939	 0.36980	
N	25.66625	20.33603	 0.08828	
N	24.41164	22.64767	 0.15577	
C	15.86685	19.13965	 0.12919	
C	15.86743	20.49856	 0.09440	
C	18.28112	14.83327	 0.15269	
C	18.27505	16.26804	 0.15545	
C	17.08298	16.99244	 0.16217	
C	18.33295	19.09455	 0.15048	
C	17.08901	18.38862	 0.15131	
C	18.33358	20.51581	 0.12516	
C	17.09672	21.24245	 0.08799	
C	18.31161	23.36433	 0.04442	
C	17.10509	22.63301	 0.04757	
C	18.34065	24.77916	-0.01827	
C	20.71660	14.78425	 0.10612	
C	19.44102	14.12353	 0.13007	
C	20.73499	16.21768	 0.11911	
C	19.52710	16.96211	 0.14487	
C	20.82227	19.09224	 0.16422	
C	19.56631	18.38535	 0.15401	
C	20.81423	20.53375	 0.23143	
C	19.55900	21.22466	 0.14830	
C	20.77737	23.34850	 0.09940	
C	19.54489	22.64406	 0.10447	
C	20.77954	24.76365	 0.02153	
C	19.53805	25.47999	-0.03167	
C	20.78294	27.58606	-0.08755	
C	19.59825	26.91839	-0.08953	
C	23.16414	14.72818	 0.03242	
C	21.91218	14.07404	 0.06590	
C	23.18901	16.15605	 0.04403	
C	21.97615	16.89711	 0.09184	
C	22.01807	18.31992	 0.10451	
C	23.21337	23.30948	 0.12727	
C	21.98775	22.60944	 0.18570	
C	23.22187	24.72612	 0.06376	
C	22.00972	25.45805	 0.01782	
C	23.26511	27.54904	-0.02518	
C	22.04335	26.89036	-0.03241	
C	25.61206	14.67764	-0.03682	
C	24.39064	14.01903	-0.01239	
C	25.64695	16.11039	-0.01919	
C	24.43427	16.84403	 0.01368	
C	25.66916	18.98045	 0.03415	
C	24.44465	18.25806	 0.02530	
C	25.63303	23.24665	 0.12098	
C	25.67856	24.67165	 0.09362	
C	24.46569	25.41245	 0.05983	
C	25.74396	27.49227	 0.03523	
C	24.49056	26.83973	 0.02275	
C	28.05703	14.64826	-0.09016	
C	26.87239	13.98070	-0.07770	
C	28.11672	16.08727	-0.06161	
C	26.87544	16.80526	-0.03021	
C	28.10766	18.92414	 0.00995	
C	26.87827	18.22281	 0.00088	
C	28.09124	20.34179	 0.04910	
C	26.82323	21.02261	 0.08419	
C	28.08327	23.17880	 0.10033	
C	26.82784	22.47361	 0.10753	
C	28.12632	24.60247	 0.10351	
C	26.91954	25.34806	 0.09095	
C	28.21469	27.44303	 0.08152	
C	26.93936	26.78221	 0.06993	
C	29.31466	16.78720	-0.05835	
C	30.54753	18.93391	-0.00727	
C	29.34461	18.20165	-0.01976	
C	30.55405	20.32558	 0.03080	
C	29.31707	21.05064	 0.05648	
C	30.56183	23.17669	 0.09111	
C	29.31793	22.47127	 0.08549	
C	30.56991	24.57353	 0.10607	
C	29.37833	25.29703	 0.10635	
C	29.37367	26.73210	 0.10124	
C	31.78315	21.06746	 0.04381	
C	31.78397	22.42671	 0.07413	
H	28.99970	14.09488	-0.11983	
H	30.26033	16.23917	-0.08237	
H	31.49867	18.39532	-0.02847	
H	32.72353	20.51030	 0.02700	
H	32.72684	22.98022	 0.08165	
H	31.52443	25.10639	 0.10878	
H	30.33767	27.24796	 0.10767	
H	28.23249	28.53599	 0.07147	
H	25.77223	28.58494	 0.01334	
H	23.28929	28.64147	-0.05920	
H	20.79931	28.67860	-0.12923	
H	18.65579	27.47123	-0.13241	
H	17.39471	25.32561	-0.05938	
H	16.15543	23.17331	 0.01203	
H	14.92678	21.05502	 0.07053	
H	14.92379	18.58634	 0.13303	
H	16.12890	16.45860	 0.16572	
H	17.31788	14.31604	 0.16539	
H	19.42353	13.03048	 0.12410	
H	21.88488	12.98124	 0.05552	
H	24.36706	12.92614	-0.02586	
H	26.85611	12.88751	-0.09755	
H	23.23472	19.94109	-0.02569	
H	24.46713	21.60918	 0.14595	
Ru	22.72667	20.76074	 2.31056	
101
charge=0, mult=5, Total Energy=-3142.20576 Ha
N	23.33907	18.86898	 0.09563	
N	21.93147	21.37419	 0.09833	
N	25.69934	20.19396	 0.08866	
N	24.29175	22.69917	 0.09144	
C	15.89886	19.15096	 0.12509	
C	15.87317	20.50892	 0.12537	
C	18.30274	14.87260	 0.11599	
C	18.32126	16.30620	 0.11542	
C	17.13038	17.02836	 0.12009	
C	18.37403	19.13419	 0.11446	
C	17.13296	18.42110	 0.11982	
C	18.33887	20.55332	 0.11455	
C	17.09014	21.26825	 0.12022	
C	18.25751	23.41772	 0.11553	
C	17.06716	22.66072	 0.12066	
C	18.27792	24.83706	 0.11584	
C	20.73077	14.78875	 0.10630	
C	19.44923	14.14442	 0.11162	
C	20.76961	16.22713	 0.10568	
C	19.57584	16.99529	 0.11006	
C	20.88337	19.13713	 0.10390	
C	19.62370	18.42926	 0.10931	
C	20.81845	20.59458	 0.10350	
C	19.55226	21.27810	 0.10913	
C	20.69851	23.44963	 0.10454	
C	19.49905	22.70483	 0.10966	
C	20.70960	24.86533	 0.10510	
C	19.46912	25.56822	 0.11073	
C	20.72583	27.67718	 0.10568	
C	19.53549	27.00843	 0.11072	
C	23.17363	14.66772	 0.09671	
C	21.90802	14.04474	 0.10182	
C	23.21046	16.09889	 0.09645	
C	22.01968	16.88663	 0.10070	
C	22.09437	18.32367	 0.09984	
C	23.14832	23.43049	 0.09495	
C	21.90216	22.73079	 0.09907	
C	23.16030	24.83234	 0.09520	
C	21.94534	25.55942	 0.10008	
C	23.23441	27.62132	 0.09510	
C	21.99029	26.98447	 0.10018	
C	25.64053	14.58369	 0.08667	
C	24.39641	13.94683	 0.09177	
C	25.68547	16.00874	 0.08682	
C	24.47051	16.73582	 0.09177	
C	25.72866	18.83736	 0.08791	
C	24.48249	18.13766	 0.09207	
C	25.53645	23.24449	 0.08719	
C	25.61113	24.68153	 0.08628	
C	24.42035	25.46926	 0.09051	
C	25.72279	27.52341	 0.08509	
C	24.45718	26.90044	 0.09020	
C	28.09533	14.55972	 0.07603	
C	26.90499	13.89097	 0.08110	
C	28.16169	15.99993	 0.07606	
C	26.92121	16.70283	 0.08176	
C	28.13177	18.86332	 0.07718	
C	26.93230	18.11853	 0.08235	
C	28.07855	20.29005	 0.07774	
C	26.81237	20.97358	 0.08344	
C	28.00711	23.13890	 0.07764	
C	26.74744	22.43102	 0.08310	
C	28.05498	24.57287	 0.07689	
C	26.86121	25.34102	 0.08128	
C	28.18159	27.42374	 0.07529	
C	26.90005	26.77941	 0.08063	
C	29.35289	16.73110	 0.07090	
C	30.56366	18.90743	 0.06608	
C	29.37330	18.15044	 0.07125	
C	30.54067	20.29991	 0.06656	
C	29.29194	21.01484	 0.07230	
C	30.49786	23.14705	 0.06703	
C	29.25678	22.43397	 0.07243	
C	30.50043	24.53980	 0.06679	
C	29.30955	25.26195	 0.07149	
C	29.32807	26.69556	 0.07092	
C	31.75764	21.05924	 0.06139	
C	31.73195	22.41720	 0.06171	
H	29.03373	13.99855	 0.07184	
H	30.30689	16.19701	 0.06648	
H	31.52699	18.39123	 0.06161	
H	32.70712	20.51800	 0.05720	
H	32.66308	22.98990	 0.05777	
H	31.45320	25.07552	 0.06267	
H	30.30110	27.19356	 0.06678	
H	28.21345	28.51622	 0.07477	
H	25.78325	28.61476	 0.08464	
H	23.27492	28.71395	 0.09502	
H	20.73493	28.77059	 0.10583	
H	18.59708	27.56960	 0.11485	
H	17.32393	25.37115	 0.12021	
H	16.10382	23.17692	 0.12508	
H	14.92369	21.05015	 0.12951	
H	14.96774	18.57825	 0.12901	
H	16.17762	16.49264	 0.12418	
H	17.32971	14.37459	 0.12009	
H	19.41736	13.05193	 0.11212	
H	21.84756	12.95339	 0.10224	
H	24.35589	12.85420	 0.09181	
H	26.89588	12.79756	 0.08092	
Ru	23.81541	20.78408	 0.09360	
103
charge=0, mult=1, Total Energy=-3143.41994 Ha
N	23.34343	18.90722	-0.19318	
N	21.95274	21.38408	-0.17899	
N	25.68803	20.22636	-0.19044	
N	24.29751	22.70315	-0.19093	
C	15.91387	19.17495	 0.04916	
C	15.89696	20.53110	 0.11514	
C	18.31852	14.89650	 0.02894	
C	18.33281	16.33061	-0.01180	
C	17.13866	17.04862	-0.01790	
C	18.38867	19.15043	-0.01592	
C	17.14619	18.44178	-0.00174	
C	18.36293	20.57116	 0.04241	
C	17.11851	21.28122	 0.12466	
C	18.28681	23.42341	 0.22554	
C	17.10114	22.67325	 0.21811	
C	18.30239	24.84736	 0.33669	
C	20.74437	14.82934	 0.09495	
C	19.46831	14.17627	 0.08485	
C	20.78439	16.26207	 0.02278	
C	19.58404	17.02348	-0.02577	
C	20.89422	19.15983	-0.11624	
C	19.63232	18.45024	-0.05964	
C	20.84282	20.61226	-0.09922	
C	19.57496	21.29428	 0.02646	
C	20.72251	23.45737	 0.10303	
C	19.52215	22.71599	 0.11512	
C	20.73015	24.86985	 0.22190	
C	19.48331	25.57114	 0.34193	
C	20.73931	27.67827	 0.45428	
C	19.55304	27.01099	 0.45793	
C	23.18204	14.71291	 0.18780	
C	21.92487	14.09001	 0.17927	
C	23.21933	16.13675	 0.08698	
C	22.03207	16.92155	 0.00729	
C	22.10817	18.35999	-0.11026	
C	23.14918	23.43864	-0.04760	
C	21.92145	22.74793	-0.04222	
C	23.16646	24.83196	 0.09470	
C	21.95621	25.55953	 0.21796	
C	23.23726	27.62267	 0.32087	
C	22.00535	26.98959	 0.33400	
C	25.63912	14.61876	 0.29851	
C	24.40715	13.98571	 0.29100	
C	25.68742	16.04935	 0.18877	
C	24.47633	16.77737	 0.07690	
C	25.72031	18.86204	-0.05912	
C	24.49261	18.17128	-0.05950	
C	25.53328	23.25009	-0.11354	
C	25.61021	24.68807	 0.00870	
C	24.42353	25.47253	 0.09939	
C	25.71867	27.51888	 0.19103	
C	24.46159	26.89593	 0.20594	
C	28.09226	14.59692	 0.40500	
C	26.90600	13.92961	 0.40666	
C	28.16116	16.03730	 0.29507	
C	26.91347	16.73907	 0.18731	
C	28.12071	18.89338	 0.08053	
C	26.92026	18.15205	 0.07460	
C	28.06731	20.31538	-0.00285	
C	26.79859	20.99785	-0.11683	
C	28.00943	23.15967	-0.07990	
C	26.74714	22.45028	-0.12965	
C	28.05797	24.58630	-0.04183	
C	26.85799	25.34750	 0.01806	
C	28.17449	27.43308	 0.07796	
C	26.89853	26.77994	 0.09520	
C	29.34203	16.76113	 0.28424	
C	30.54246	18.93570	 0.16481	
C	29.35684	18.18553	 0.17871	
C	30.52445	20.32804	 0.07623	
C	29.27947	21.03842	 0.00599	
C	30.49592	23.16793	-0.04086	
C	29.25335	22.45933	-0.04768	
C	30.50333	24.56115	-0.05253	
C	29.30927	25.27913	-0.03495	
C	29.32383	26.71310	 0.01066	
C	31.74592	21.07818	 0.05958	
C	31.72857	22.43455	-0.00193	
H	29.03044	14.04156	 0.48793	
H	30.29809	16.23644	 0.36077	
H	31.50508	18.42124	 0.22755	
H	32.69141	20.53159	 0.10062	
H	32.66203	23.00302	-0.01026	
H	31.45570	25.09682	-0.04952	
H	30.29443	27.21539	 0.00240	
H	28.20009	28.52468	 0.12418	
H	25.77993	28.60836	 0.25942	
H	23.28609	28.71171	 0.40371	
H	20.75246	28.76791	 0.54383	
H	18.61548	27.56594	 0.55022	
H	17.34691	25.37166	 0.42267	
H	16.13901	23.18741	 0.29027	
H	14.95181	21.07749	 0.16541	
H	14.98041	18.60643	 0.04632	
H	16.18632	16.51297	-0.00933	
H	17.34787	14.39424	 0.02626	
H	19.44302	13.08450	 0.12727	
H	21.86406	13.00027	 0.24375	
H	24.35887	12.89630	 0.36923	
H	26.89351	12.83955	 0.49116	
H	23.20585	20.48248	-1.87566	
H	24.42708	21.13173	-1.87780	
Ru	23.81962	20.80563	-0.49354	
103
charge=0, mult=1, Total Energy=-3143.32040 Ha
N	23.26973	18.84508	-0.31197	
N	22.08348	21.27803	-0.08933	
N	25.55377	20.28816	-0.28401	
N	24.41159	22.68586	 0.63286	
C	15.93755	19.17091	-0.38202	
C	15.95294	20.52794	-0.36891	
C	18.28945	14.86865	 0.09698	
C	18.31008	16.29590	-0.05623	
C	17.12648	17.02323	-0.20984	
C	18.40144	19.11052	-0.22016	
C	17.15249	18.41455	-0.27892	
C	18.42171	20.52916	-0.19389	
C	17.18447	21.25470	-0.24715	
C	18.37280	23.36315	 0.00479	
C	17.18193	22.64136	-0.15776	
C	18.37335	24.77725	 0.15441	
C	20.70990	14.79613	 0.30588	
C	19.43053	14.15030	 0.28003	
C	20.75082	16.21675	 0.13847	
C	19.56297	16.97789	-0.03321	
C	20.88658	19.09842	-0.16463	
C	19.62798	18.40123	-0.14825	
C	20.92497	20.53990	-0.11879	
C	19.64988	21.23047	-0.08475	
C	20.81525	23.35512	 0.22172	
C	19.60735	22.64553	 0.03363	
C	20.79326	24.76771	 0.37665	
C	19.54547	25.48091	 0.33784	
C	20.75982	27.59480	 0.58138	
C	19.58737	26.91869	 0.47024	
C	23.15093	14.70388	 0.44966	
C	21.89747	14.07405	 0.47251	
C	23.18369	16.11927	 0.25364	
C	21.99605	16.87351	 0.11597	
C	22.07728	18.28957	-0.11556	
C	23.20775	23.33769	 0.49833	
C	22.02975	22.62427	 0.22283	
C	23.21049	24.74316	 0.53782	
C	22.00093	25.47147	 0.50681	
C	23.24712	27.56292	 0.60690	
C	22.02988	26.90789	 0.57741	
C	25.60680	14.65610	 0.53077	
C	24.38715	14.00484	 0.59134	
C	25.63876	16.07997	 0.32569	
C	24.42454	16.78707	 0.18769	
C	25.62224	18.90937	-0.11907	
C	24.41785	18.17041	-0.07676	
C	25.59716	23.24869	 0.31784	
C	25.64774	24.67954	 0.33148	
C	24.45417	25.42499	 0.50826	
C	25.72266	27.49458	 0.39941	
C	24.47807	26.84878	 0.52480	
C	28.05346	14.66073	 0.54137	
C	26.87975	13.98342	 0.64339	
C	28.09876	16.08942	 0.32538	
C	26.84536	16.78693	 0.23115	
C	28.03953	18.91975	-0.03880	
C	26.83000	18.19826	 0.03419	
C	27.98327	20.33262	-0.13745	
C	26.70284	21.01723	-0.15148	
C	27.99401	23.17130	-0.11232	
C	26.73595	22.46468	 0.00099	
C	28.05367	24.59213	-0.05306	
C	26.87062	25.34900	 0.15362	
C	28.16946	27.43835	 0.04883	
C	26.90349	26.78046	 0.20750	
C	29.27610	16.79802	 0.19843	
C	30.46502	18.94152	-0.11918	
C	29.28048	18.21067	 0.01288	
C	30.44811	20.33002	-0.24585	
C	29.20799	21.04492	-0.21473	
C	30.45553	23.16485	-0.37572	
C	29.21549	22.46600	-0.25549	
C	30.47328	24.56188	-0.36686	
C	29.29636	25.28514	-0.19535	
C	29.30739	26.72155	-0.14375	
C	31.67257	21.06119	-0.39134	
C	31.67462	22.41715	-0.46747	
H	29.00368	14.12613	 0.62205	
H	30.23467	16.27542	 0.25012	
H	31.42415	18.41724	-0.11433	
H	32.60745	20.49690	-0.43499	
H	32.61198	22.96867	-0.57515	
H	31.42462	25.08971	-0.46858	
H	30.26827	27.22908	-0.26123	
H	28.19723	28.53023	 0.08787	
H	25.76010	28.58709	 0.42291	
H	23.27457	28.65500	 0.64484	
H	20.76261	28.68507	 0.66161	
H	18.63822	27.46112	 0.46125	
H	17.41842	25.30795	 0.12009	
H	16.23055	23.17870	-0.19177	
H	15.02312	21.09867	-0.43359	
H	14.99405	18.62411	-0.45589	
H	16.16902	16.49777	-0.24510	
H	17.31901	14.36611	 0.07299	
H	19.39111	13.06503	 0.40372	
H	21.84404	12.99068	 0.61028	
H	24.36153	12.92225	 0.74216	
H	26.88115	12.90242	 0.80681	
H	24.07467	22.05363	-2.02372	
H	24.35579	21.66585	 0.58488	
Ru	23.69702	20.63762	-1.23154	
103
charge=0, mult=1, Total Energy=-3143.32440 Ha
Ru	23.79997	20.80918	-0.44756	
N	23.29067	18.83807	-0.81556	
N	21.98424	21.33779	-0.13046	
N	25.74621	20.21799	-0.81064	
N	24.29387	22.63496	-0.13010	
C	15.91752	19.15754	 0.25264	
C	15.89846	20.51551	 0.21978	
C	18.32205	14.88370	 0.40024	
C	18.33159	16.31376	 0.26829	
C	17.14598	17.03344	 0.29259	
C	18.38548	19.13300	 0.09581	
C	17.14949	18.42838	 0.20928	
C	18.36002	20.55651	 0.07175	
C	17.11660	21.26597	 0.14925	
C	18.28067	23.40362	 0.15510	
C	17.09234	22.66349	 0.17624	
C	18.30097	24.83141	 0.21900	
C	20.74444	14.81036	 0.24123	
C	19.47139	14.16414	 0.39758	
C	20.77693	16.24038	 0.08607	
C	19.58039	17.00334	 0.11902	
C	20.88815	19.12693	-0.15285	
C	19.62377	18.42479	 0.02286	
C	20.84246	20.59347	-0.10888	
C	19.57795	21.27316	 0.00875	
C	20.72116	23.42645	 0.07656	
C	19.51594	22.69295	 0.07590	
C	20.73003	24.84376	 0.14951	
C	19.48137	25.55210	 0.21807	
C	20.73223	27.66138	 0.27840	
C	19.54656	26.99503	 0.28302	
C	23.17543	14.71090	 0.08835	
C	21.92408	14.07921	 0.24372	
C	23.20804	16.11546	-0.13719	
C	22.00599	16.89911	-0.13333	
C	22.04121	18.31383	-0.31376	
C	23.14813	23.40592	-0.01090	
C	21.92246	22.71745	-0.00979	
C	23.16808	24.80102	 0.07105	
C	21.95330	25.53113	 0.14571	
C	23.22768	27.59955	 0.20047	
C	21.99818	26.96627	 0.20895	
C	25.62924	14.61604	 0.13556	
C	24.39768	13.98708	 0.19017	
C	25.67225	16.03431	-0.07673	
C	24.46927	16.74852	-0.25880	
C	25.71363	18.80816	-0.51455	
C	24.51253	18.13329	-0.51605	
C	25.52355	23.22295	-0.11711	
C	25.60155	24.65716	-0.00765	
C	24.42150	25.44890	 0.06188	
C	25.70782	27.50406	 0.14284	
C	24.45745	26.87403	 0.13339	
C	28.07376	14.59305	 0.29789	
C	26.88884	13.92723	 0.30058	
C	28.13981	16.02688	 0.13072	
C	26.90510	16.72710	-0.07801	
C	28.11706	18.87403	-0.14408	
C	26.91980	18.12588	-0.25933	
C	28.07389	20.30808	-0.14494	
C	26.84647	21.01327	-0.31965	
C	28.01114	23.13690	-0.00387	
C	26.75245	22.42150	-0.16496	
C	28.05074	24.56316	 0.06021	
C	26.84764	25.32492	 0.04235	
C	28.16397	27.40662	 0.16667	
C	26.88876	26.75630	 0.11135	
C	29.31785	16.75177	 0.17907	
C	30.52712	18.91253	 0.21727	
C	29.33520	18.17197	 0.07446	
C	30.51694	20.30035	 0.20786	
C	29.27757	21.01598	 0.06032	
C	30.48856	23.14364	 0.21701	
C	29.24858	22.43499	 0.08493	
C	30.49069	24.53076	 0.23233	
C	29.29650	25.25284	 0.15709	
C	29.31442	26.68449	 0.19186	
C	31.73268	21.05231	 0.34717	
C	31.71608	22.40824	 0.34091	
H	29.01081	14.04767	 0.43784	
H	30.26536	16.23055	 0.33974	
H	31.47345	18.38370	 0.35567	
H	32.67183	20.50374	 0.45403	
H	32.64391	22.97729	 0.44102	
H	31.43827	25.06851	 0.31947	
H	30.28458	27.18457	 0.24831	
H	28.18866	28.49868	 0.20226	
H	25.76686	28.59416	 0.19450	
H	23.27228	28.69093	 0.25039	
H	20.74673	28.75352	 0.32787	
H	18.60657	27.55087	 0.33614	
H	17.34613	25.36128	 0.27409	
H	16.13127	23.18039	 0.23474	
H	14.95341	21.06282	 0.26185	
H	14.98686	18.58856	 0.32161	
H	16.19494	16.50427	 0.39334	
H	17.35457	14.38809	 0.51447	
H	19.45255	13.07737	 0.51119	
H	21.88446	12.99674	 0.38910	
H	24.35025	12.90740	 0.35559	
H	26.86785	12.84357	 0.44321	
H	23.20618	18.89927	-1.84493	
H	25.72609	20.32397	-1.84032	
103
charge=0, mult=1, Total Energy=-3143.28999 Ha
N	23.25597	18.96626	-0.18516	
N	22.04868	21.28023	 0.23029	
N	25.57642	20.30813	 0.06492	
N	24.40460	22.73109	-0.22088	
C	15.89029	19.15932	 0.34589	
C	15.89584	20.51408	 0.26712	
C	18.29432	14.85459	 0.37704	
C	18.29739	16.28428	 0.34575	
C	17.10531	17.01828	 0.39021	
C	18.35856	19.11365	 0.25396	
C	17.11085	18.40537	 0.33628	
C	18.36681	20.52643	 0.18455	
C	17.12598	21.25692	 0.18310	
C	18.33278	23.36731	 0.03952	
C	17.12236	22.63964	 0.11028	
C	18.35347	24.77887	-0.04013	
C	20.72305	14.77513	 0.18769	
C	19.44662	14.13111	 0.30160	
C	20.74714	16.20980	 0.17785	
C	19.54760	16.97026	 0.25272	
C	20.84695	19.10352	 0.14613	
C	19.58826	18.40012	 0.22134	
C	20.85785	20.54215	 0.16138	
C	19.60600	21.22872	 0.13190	
C	20.79124	23.36558	-0.02849	
C	19.56948	22.65428	 0.05466	
C	20.78647	24.78420	-0.09679	
C	19.54230	25.49137	-0.09697	
C	20.76007	27.61898	-0.14072	
C	19.58603	26.93214	-0.13714	
C	23.15467	14.69829	-0.03170	
C	21.91115	14.04478	 0.08551	
C	23.18323	16.12014	-0.06003	
C	21.98624	16.89136	 0.05749	
C	22.01316	18.29763	 0.04360	
C	23.20409	23.37466	-0.12667	
C	22.01264	22.62688	 0.01227	
C	23.21210	24.78608	-0.11220	
C	22.00316	25.50690	-0.11157	
C	23.25110	27.60460	-0.07815	
C	22.03098	26.93869	-0.11292	
C	25.61288	14.64546	-0.14212	
C	24.39342	13.99149	-0.09981	
C	25.64407	16.08030	-0.14176	
C	24.42629	16.79833	-0.13430	
C	25.64330	18.93028	-0.06797	
C	24.45813	18.19968	-0.14450	
C	25.61017	23.28992	-0.06155	
C	25.66026	24.71954	 0.00340	
C	24.45557	25.46620	-0.06316	
C	25.73716	27.53167	 0.06092	
C	24.47984	26.89611	-0.03149	
C	28.06148	14.63371	-0.16536	
C	26.88298	13.95753	-0.17222	
C	28.11097	16.07653	-0.12423	
C	26.86272	16.78855	-0.13037	
C	28.07013	18.92611	 0.00127	
C	26.86250	18.20319	-0.08003	
C	28.02205	20.34523	 0.06986	
C	26.74212	21.03540	 0.06713	
C	28.03918	23.18145	 0.13955	
C	26.77951	22.47703	 0.04636	
C	28.09146	24.60679	 0.17408	
C	26.89573	25.37625	 0.11017	
C	28.20392	27.45451	 0.24004	
C	26.92509	26.80893	 0.13629	
C	29.29210	16.79181	-0.06180	
C	30.50064	18.94213	 0.09558	
C	29.30460	18.21020	 0.00943	
C	30.49202	20.32774	 0.16350	
C	29.24814	21.05000	 0.14188	
C	30.51061	23.16672	 0.28866	
C	29.26374	22.47053	 0.19629	
C	30.52677	24.55805	 0.33097	
C	29.33862	25.28994	 0.27301	
C	29.34965	26.72695	 0.30647	
C	31.72473	21.06024	 0.25890	
C	31.73296	22.41425	 0.32445	
H	29.00894	14.08840	-0.17880	
H	30.24738	16.26024	-0.05487	
H	31.45527	18.40989	 0.11022	
H	32.65841	20.49253	 0.27827	
H	32.67454	22.96441	 0.39794	
H	31.48194	25.08422	 0.40318	
H	30.31803	27.22797	 0.38501	
H	28.23550	28.54688	 0.26317	
H	25.77846	28.62405	 0.08270	
H	23.27067	28.69738	-0.06993	
H	20.75781	28.71229	-0.15827	
H	18.63539	27.47246	-0.15091	
H	17.40251	25.31874	-0.04511	
H	16.17266	23.18031	 0.10933	
H	14.95748	21.07524	 0.26793	
H	14.94663	18.61039	 0.41014	
H	16.15175	16.48670	 0.45543	
H	17.32967	14.34538	 0.45687	
H	19.41654	13.03832	 0.31982	
H	21.87496	12.95281	 0.10265	
H	24.37204	12.89815	-0.09336	
H	26.87704	12.86428	-0.19194	
H	23.20829	19.49167	-1.07078	
H	24.38195	21.71399	-0.34964	
Ru	23.64274	20.38124	 1.19267	
101
charge=0, mult=1, Total Energy=-3142.21722 Ha
N	23.33003	18.87039	 0.09557	
N	21.92944	21.36603	 0.09797	
N	25.70138	20.20212	 0.08925	
N	24.30078	22.69777	 0.09170	
C	15.90072	19.15546	 0.12517	
C	15.87980	20.51380	 0.12516	
C	18.30740	14.87157	 0.11647	
C	18.32084	16.30710	 0.11575	
C	17.12599	17.02584	 0.12050	
C	18.37520	19.12999	 0.11443	
C	17.13372	18.42018	 0.12001	
C	18.34413	20.55459	 0.11441	
C	17.09927	21.26774	 0.11990	
C	18.26468	23.41867	 0.11506	
C	17.08059	22.66492	 0.12014	
C	18.27972	24.84932	 0.11540	
C	20.73488	14.79607	 0.10629	
C	19.45655	14.14702	 0.11192	
C	20.77318	16.23023	 0.10560	
C	19.57285	16.99811	 0.11019	
C	20.88225	19.13640	 0.10372	
C	19.62150	18.42787	 0.10932	
C	20.82538	20.59484	 0.10315	
C	19.55373	21.28110	 0.10894	
C	20.70521	23.45193	 0.10433	
C	19.50305	22.70719	 0.10937	
C	20.71226	24.87123	 0.10507	
C	19.46066	25.57502	 0.11058	
C	20.71806	27.68749	 0.10595	
C	19.53078	27.02032	 0.11072	
C	23.17803	14.67263	 0.09621	
C	21.91844	14.05328	 0.10154	
C	23.21429	16.10037	 0.09600	
C	22.02267	16.88547	 0.10046	
C	22.09759	18.32858	 0.09975	
C	23.14238	23.43035	 0.09528	
C	21.90621	22.73612	 0.09906	
C	23.15521	24.82838	 0.09567	
C	21.93918	25.56053	 0.10041	
C	23.22300	27.62667	 0.09562	
C	21.98895	26.99556	 0.10054	
C	25.64186	14.57259	 0.08625	
C	24.40782	13.94149	 0.09118	
C	25.69163	16.00762	 0.08650	
C	24.47560	16.73977	 0.09137	
C	25.72460	18.83204	 0.08809	
C	24.48843	18.13780	 0.09189	
C	25.53323	23.23957	 0.08741	
C	25.60815	24.68269	 0.08660	
C	24.41653	25.46778	 0.09101	
C	25.71237	27.51487	 0.08531	
C	24.45279	26.89552	 0.09067	
C	28.10003	14.54784	 0.07592	
C	26.91276	13.88067	 0.08072	
C	28.17016	15.99313	 0.07615	
C	26.91855	16.69693	 0.08182	
C	28.12777	18.86097	 0.07755	
C	26.92560	18.11622	 0.08266	
C	28.07708	20.28706	 0.07803	
C	26.80544	20.97331	 0.08395	
C	28.00931	23.14029	 0.07770	
C	26.74856	22.43175	 0.08339	
C	28.05796	24.57004	 0.07679	
C	26.85763	25.33792	 0.08138	
C	28.17426	27.42114	 0.07493	
C	26.89594	26.77209	 0.08061	
C	29.35109	16.71884	 0.07128	
C	30.55022	18.90324	 0.06656	
C	29.36613	18.14949	 0.07171	
C	30.53155	20.30041	 0.06687	
C	29.28668	21.01357	 0.07249	
C	30.49709	23.14797	 0.06685	
C	29.25561	22.43816	 0.07249	
C	30.50482	24.54232	 0.06636	
C	29.30997	25.26106	 0.07115	
C	29.32341	26.69658	 0.07038	
C	31.75101	21.05435	 0.06157	
C	31.73009	22.41270	 0.06161	
H	29.03861	13.98672	 0.07174	
H	30.30840	16.19063	 0.06694	
H	31.51467	18.38815	 0.06218	
H	32.69888	20.51015	 0.05750	
H	32.66340	22.98172	 0.05751	
H	31.45729	25.07783	 0.06203	
H	30.29451	27.19825	 0.06597	
H	28.20299	28.51379	 0.07427	
H	25.77429	28.60662	 0.08474	
H	23.27004	28.71907	 0.09558	
H	20.72707	28.78102	 0.10622	
H	18.59220	27.58143	 0.11480	
H	17.32242	25.37753	 0.11963	
H	16.11614	23.18001	 0.12443	
H	14.93194	21.05800	 0.12915	
H	14.96742	18.58644	 0.12922	
H	16.17352	16.49033	 0.12478	
H	17.33631	14.36990	 0.12084	
H	19.42783	13.05437	 0.11252	
H	21.85653	12.96154	 0.10203	
H	24.36077	12.84908	 0.09112	
H	26.90374	12.78714	 0.08036	
Ru	23.81541	20.78408	 0.09365	
103
charge=0, mult=3, Total Energy=-3143.39111 Ha
N	23.34729	18.88689	-0.10512	
N	21.93665	21.39881	-0.09609	
N	25.70509	20.21091	-0.11401	
N	24.29436	22.72294	-0.09788	
C	15.90787	19.16973	 0.06517	
C	15.88289	20.52667	 0.11449	
C	18.31126	14.89414	 0.04875	
C	18.33004	16.32725	 0.02080	
C	17.13903	17.04864	 0.01647	
C	18.38301	19.15429	 0.02065	
C	17.14186	18.44103	 0.02887	
C	18.34871	20.57176	 0.06290	
C	17.10015	21.28509	 0.12333	
C	18.26789	23.43192	 0.19746	
C	17.07751	22.67531	 0.19135	
C	18.28925	24.84739	 0.27836	
C	20.73831	14.81241	 0.09673	
C	19.45758	14.16700	 0.08845	
C	20.77754	16.25023	 0.04561	
C	19.58447	17.01686	 0.01246	
C	20.89215	19.15885	-0.05131	
C	19.63323	18.45084	-0.01062	
C	20.82770	20.61656	-0.03978	
C	19.56219	21.29678	 0.04989	
C	20.70781	23.46401	 0.10976	
C	19.50874	22.72114	 0.11635	
C	20.71985	24.87636	 0.19634	
C	19.48161	25.57717	 0.28208	
C	20.73832	27.68366	 0.36073	
C	19.54831	27.01453	 0.36455	
C	23.17954	14.69367	 0.16113	
C	21.91446	14.06994	 0.15510	
C	23.21677	16.12368	 0.08912	
C	22.02746	16.91023	 0.03260	
C	22.10327	18.34561	-0.04808	
C	23.15745	23.44722	-0.00163	
C	21.90927	22.74607	 0.00018	
C	23.16844	24.84701	 0.10413	
C	21.95568	25.57110	 0.19281	
C	23.24382	27.63284	 0.26285	
C	22.00069	26.99342	 0.27434	
C	25.64344	14.61514	 0.23785	
C	24.40024	13.97579	 0.23343	
C	25.68791	16.03768	 0.15985	
C	24.47459	16.76206	 0.08159	
C	25.73307	18.86329	-0.02384	
C	24.48484	18.16218	-0.01995	
C	25.53876	23.26406	-0.04917	
C	25.61514	24.69915	 0.03566	
C	24.42626	25.48544	 0.10392	
C	25.72897	27.53905	 0.16534	
C	24.46399	26.91524	 0.17948	
C	28.09634	14.59377	 0.31219	
C	26.90633	13.92464	 0.31390	
C	28.16251	16.03137	 0.23373	
C	26.92376	16.73240	 0.15762	
C	28.13429	18.88795	 0.07812	
C	26.93523	18.14502	 0.07570	
C	28.08041	20.31256	 0.01763	
C	26.81430	20.99305	-0.06102	
C	28.00896	23.15874	-0.03127	
C	26.74977	22.45083	-0.06537	
C	28.05788	24.59264	-0.00379	
C	26.86511	25.35916	 0.04077	
C	28.18530	27.44229	 0.07937	
C	26.90467	26.79682	 0.09569	
C	29.35482	16.76122	 0.22539	
C	30.56595	18.93364	 0.13862	
C	29.37564	18.17696	 0.14927	
C	30.54288	20.32409	 0.07557	
C	29.29394	21.03759	 0.02573	
C	30.50056	23.16847	-0.00934	
C	29.25937	22.45521	-0.01130	
C	30.50329	24.56090	-0.01759	
C	29.31233	25.28225	-0.00270	
C	29.33129	26.71529	 0.02907	
C	31.76006	21.08257	 0.06135	
C	31.73475	22.43965	 0.01644	
H	29.03443	14.03510	 0.37055	
H	30.30778	16.22817	 0.28062	
H	31.52900	18.41872	 0.18266	
H	32.70915	20.54141	 0.08947	
H	32.66573	23.01251	 0.00846	
H	31.45594	25.09680	-0.01786	
H	30.30422	27.21342	 0.02035	
H	28.21689	28.53429	 0.11141	
H	25.78980	28.62935	 0.21247	
H	23.28401	28.72385	 0.32166	
H	20.74872	28.77520	 0.42380	
H	18.61061	27.57300	 0.43050	
H	17.33664	25.38025	 0.34104	
H	16.11477	23.19007	 0.24320	
H	14.93399	21.06773	 0.15055	
H	14.97686	18.59688	 0.06156	
H	16.18638	16.51275	 0.02135	
H	17.33829	14.39603	 0.04593	
H	19.42622	13.07492	 0.11776	
H	21.85393	12.97952	 0.19974	
H	24.36039	12.88463	 0.28964	
H	26.89630	12.83291	 0.37385	
H	23.31527	20.51869	-1.74379	
H	24.31407	21.10017	-1.74599	
Ru	23.82009	20.80549	-0.29874	
103
charge=0, mult=3, Total Energy=-3143.37012 Ha
N	23.32663	18.89754	-0.07037	
N	21.93752	21.34737	-0.26120	
N	25.68937	20.20907	-0.16598	
N	24.31267	22.73425	-0.70981	
C	15.89828	19.16221	 0.20734	
C	15.88019	20.51802	 0.23157	
C	18.30629	14.88292	 0.18798	
C	18.32205	16.31630	 0.14308	
C	17.12654	17.03724	 0.16141	
C	18.37319	19.13542	 0.08254	
C	17.13130	18.42706	 0.14575	
C	18.34792	20.55733	 0.08500	
C	17.10157	21.27182	 0.18038	
C	18.27922	23.40875	 0.17317	
C	17.08714	22.66055	 0.22879	
C	18.29864	24.82944	 0.25341	
C	20.73404	14.80915	 0.16923	
C	19.45587	14.16012	 0.20127	
C	20.77310	16.24235	 0.10564	
C	19.57115	17.00563	 0.09211	
C	20.87569	19.14369	-0.04301	
C	19.61581	18.43374	 0.04058	
C	20.82058	20.58624	-0.11224	
C	19.55638	21.27499	-0.00209	
C	20.70700	23.44237	-0.04783	
C	19.51006	22.70065	 0.03596	
C	20.71934	24.84995	 0.04807	
C	19.47982	25.55474	 0.20765	
C	20.73473	27.66010	 0.29900	
C	19.54831	26.99314	 0.31978	
C	23.17398	14.68834	 0.17885	
C	21.91420	14.06659	 0.20342	
C	23.20882	16.11729	 0.10703	
C	22.02045	16.90122	 0.06720	
C	22.09392	18.34333	-0.02088	
C	23.10608	23.44120	-0.34891	
C	21.91447	22.72898	-0.22943	
C	23.15335	24.82406	-0.16785	
C	21.94898	25.54678	 0.01351	
C	23.23250	27.60150	 0.16179	
C	21.99630	26.96977	 0.15654	
C	25.63420	14.60011	 0.19613	
C	24.39957	13.96278	 0.22158	
C	25.67976	16.02847	 0.12005	
C	24.46715	16.75968	 0.07515	
C	25.71658	18.85315	-0.06023	
C	24.48129	18.15759	-0.01542	
C	25.58868	23.26558	-0.26464	
C	25.62311	24.67629	-0.11837	
C	24.41943	25.46403	-0.11481	
C	25.71267	27.50723	 0.17185	
C	24.45515	26.87424	 0.06204	
C	28.08994	14.57632	 0.21868	
C	26.90224	13.90916	 0.24168	
C	28.15602	16.01678	 0.14504	
C	26.91092	16.72017	 0.09128	
C	28.12393	18.87451	 0.00272	
C	26.92170	18.13337	 0.00953	
C	28.07196	20.30271	-0.04503	
C	26.80902	20.98042	-0.13806	
C	28.01890	23.14889	-0.01123	
C	26.75284	22.44640	-0.15105	
C	28.06020	24.57535	 0.07055	
C	26.86356	25.33977	 0.05211	
C	28.17070	27.41719	 0.28653	
C	26.89640	26.77129	 0.16910	
C	29.34123	16.74287	 0.12907	
C	30.55402	18.91511	 0.08457	
C	29.36152	18.16385	 0.06856	
C	30.53328	20.30794	 0.06837	
C	29.28867	21.02285	 0.01208	
C	30.49996	23.15284	 0.12968	
C	29.25971	22.44216	 0.03956	
C	30.50207	24.54357	 0.19907	
C	29.31139	25.26614	 0.18460	
C	29.32195	26.69451	 0.28770	
C	31.75228	21.06269	 0.12480	
C	31.73209	22.42021	 0.15709	
H	29.02936	14.01797	 0.25700	
H	30.29591	16.21159	 0.17399	
H	31.51507	18.39660	 0.13010	
H	32.69894	20.51713	 0.15294	
H	32.66408	22.98893	 0.21102	
H	31.45328	25.07661	 0.27608	
H	30.29049	27.19375	 0.37468	
H	28.19477	28.50639	 0.37337	
H	25.75896	28.59338	 0.28339	
H	23.28180	28.68726	 0.27978	
H	20.75129	28.74896	 0.39639	
H	18.61190	27.54598	 0.43282	
H	17.34763	25.35683	 0.36730	
H	16.13033	23.18178	 0.31622	
H	14.93594	21.06499	 0.29141	
H	14.96621	18.59254	 0.24635	
H	16.17548	16.50050	 0.20412	
H	17.33511	14.38235	 0.21779	
H	19.42892	13.06822	 0.24120	
H	21.85390	12.97625	 0.25432	
H	24.35648	12.87188	 0.27770	
H	26.89218	12.81714	 0.29818	
H	23.81827	20.50101	-1.87154	
H	24.35882	22.73500	-1.73880	
Ru	23.79138	20.76947	-0.33718	
103
charge=0, mult=3, Total Energy=-3143.32817 Ha
N	23.26928	18.91656	-0.30792	
N	21.96092	21.28486	-0.32394	
N	25.66692	20.31923	-0.12872	
N	24.39964	22.64784	 0.12571	
C	15.88458	19.15065	-0.05004	
C	15.88436	20.50769	 0.01734	
C	18.29404	14.85623	 0.04393	
C	18.29491	16.28878	-0.04311	
C	17.09922	17.00778	-0.08394	
C	18.35281	19.10706	-0.10129	
C	17.10940	18.40318	-0.08796	
C	18.35104	20.52551	-0.03148	
C	17.11408	21.24559	 0.04508	
C	18.31781	23.36464	 0.18747	
C	17.11980	22.63472	 0.15327	
C	18.34210	24.78106	 0.32424	
C	20.72119	14.81364	 0.15857	
C	19.45075	14.14930	 0.14539	
C	20.74948	16.23974	 0.03948	
C	19.54414	16.98270	-0.06148	
C	20.84248	19.10800	-0.21829	
C	19.59082	18.40533	-0.13902	
C	20.83180	20.55183	-0.19641	
C	19.57293	21.23541	-0.02799	
C	20.77276	23.35896	 0.12278	
C	19.54983	22.64951	 0.08442	
C	20.77662	24.76900	 0.27273	
C	19.53116	25.48249	 0.36799	
C	20.77595	27.58687	 0.49332	
C	19.59300	26.92012	 0.48886	
C	23.16023	14.74466	 0.28748	
C	21.91421	14.10100	 0.28527	
C	23.19019	16.16685	 0.14480	
C	21.99211	16.91318	 0.02519	
C	22.06448	18.33682	-0.16939	
C	23.19701	23.31822	 0.11424	
C	21.97602	22.62792	-0.02156	
C	23.21066	24.72536	 0.21118	
C	22.00060	25.45883	 0.28946	
C	23.25658	27.54525	 0.36870	
C	22.03823	26.89353	 0.38658	
C	25.60627	14.68532	 0.40436	
C	24.38744	14.03510	 0.41725	
C	25.64494	16.11641	 0.25894	
C	24.43318	16.84371	 0.12683	
C	25.66645	18.95776	-0.05149	
C	24.42873	18.24378	-0.07259	
C	25.61932	23.23792	 0.04967	
C	25.66339	24.66661	 0.08667	
C	24.45663	25.40673	 0.19703	
C	25.73016	27.48049	 0.19570	
C	24.48313	26.83008	 0.25902	
C	28.05113	14.65523	 0.47534	
C	26.86731	13.99157	 0.51610	
C	28.11301	16.09009	 0.32510	
C	26.86696	16.80354	 0.22255	
C	28.09609	18.92245	 0.06932	
C	26.86894	18.21755	 0.08413	
C	28.07909	20.33450	-0.01434	
C	26.80858	21.01434	-0.06945	
C	28.06391	23.17460	-0.05980	
C	26.80883	22.46917	-0.03571	
C	28.10661	24.59558	-0.04514	
C	26.90077	25.34081	 0.03329	
C	28.19495	27.43745	 0.01542	
C	26.92358	26.77278	 0.08081	
C	29.30419	16.78667	 0.27560	
C	30.52804	18.93228	 0.09580	
C	29.33280	18.20450	 0.14709	
C	30.53537	20.32677	-0.00018	
C	29.30077	21.04603	-0.03483	
C	30.53859	23.17157	-0.12034	
C	29.29783	22.46864	-0.08243	
C	30.54665	24.57145	-0.13767	
C	29.35610	25.29200	-0.09011	
C	29.35141	26.72918	-0.06950	
C	31.76306	21.06456	-0.05500	
C	31.76213	22.42341	-0.11961	
H	28.99332	14.10679	 0.55717	
H	30.25198	16.24638	 0.34327	
H	31.48080	18.39761	 0.13721	
H	32.70367	20.50809	-0.04099	
H	32.70369	22.97717	-0.15856	
H	31.50030	25.10407	-0.16981	
H	30.31387	27.24526	-0.11465	
H	28.21114	28.53002	 0.04027	
H	25.76124	28.57271	 0.23530	
H	23.28895	28.63602	 0.43145	
H	20.79393	28.67672	 0.57720	
H	18.65116	27.46944	 0.56862	
H	17.39247	25.31777	 0.39427	
H	16.16764	23.16759	 0.22199	
H	14.94505	21.06491	 0.05902	
H	14.94343	18.59491	-0.06059	
H	16.14621	16.47332	-0.07495	
H	17.32921	14.34262	 0.04140	
H	19.43334	13.05926	 0.22338	
H	21.87539	13.01290	 0.38524	
H	24.35498	12.94767	 0.52452	
H	26.84801	12.90452	 0.63073	
H	23.40363	21.82968	-2.72692	
H	24.42179	21.61441	 0.19186	
Ru	23.43833	20.61363	-1.56780	
103
charge=0, mult=3, Total Energy=-3143.32497 Ha
Ru	23.80722	20.79807	-0.49872	
N	23.28358	18.82643	-0.85279	
N	21.95982	21.35089	-0.15236	
N	25.76027	20.21793	-0.84192	
N	24.29546	22.66247	-0.15092	
C	15.90873	19.15174	 0.26105	
C	15.88769	20.50939	 0.23260	
C	18.31704	14.88082	 0.38712	
C	18.32633	16.30934	 0.25881	
C	17.13931	17.03010	 0.28901	
C	18.37736	19.13179	 0.09548	
C	17.14083	18.42260	 0.21090	
C	18.34836	20.55135	 0.07411	
C	17.10492	21.26368	 0.15929	
C	18.27115	23.40689	 0.16368	
C	17.08107	22.65732	 0.18945	
C	18.29310	24.82466	 0.23256	
C	20.73914	14.80541	 0.22835	
C	19.46653	14.15962	 0.38287	
C	20.77003	16.23640	 0.07289	
C	19.57414	16.99982	 0.10836	
C	20.88120	19.12559	-0.16473	
C	19.61769	18.42383	 0.01584	
C	20.82913	20.59457	-0.12232	
C	19.56598	21.27106	 0.00455	
C	20.71466	23.42702	 0.06648	
C	19.51029	22.69367	 0.07365	
C	20.72493	24.84292	 0.14736	
C	19.48344	25.54715	 0.22740	
C	20.73826	27.65385	 0.29524	
C	19.54998	26.98595	 0.30079	
C	23.17154	14.71121	 0.08671	
C	21.92006	14.07519	 0.23332	
C	23.20415	16.11520	-0.13961	
C	21.99889	16.89681	-0.14875	
C	22.03380	18.30733	-0.33426	
C	23.15831	23.40619	-0.03563	
C	21.91688	22.70870	-0.03445	
C	23.17093	24.80699	 0.05967	
C	21.95671	25.53518	 0.14268	
C	23.23750	27.60325	 0.21012	
C	22.00139	26.96218	 0.21637	
C	25.62531	14.62345	 0.15724	
C	24.39401	13.99171	 0.20027	
C	25.66690	16.04169	-0.05120	
C	24.46452	16.75314	-0.24247	
C	25.71107	18.81501	-0.50383	
C	24.50773	18.13892	-0.50861	
C	25.52960	23.23508	-0.12949	
C	25.60957	24.66668	-0.01333	
C	24.42380	25.45443	 0.05729	
C	25.71895	27.51110	 0.14959	
C	24.45963	26.88436	 0.13777	
C	28.06873	14.60082	 0.32778	
C	26.88393	13.93492	 0.32836	
C	28.13460	16.03390	 0.15694	
C	26.90096	16.73527	-0.04996	
C	28.11841	18.87733	-0.13795	
C	26.91771	18.13238	-0.23772	
C	28.07897	20.31287	-0.15172	
C	26.85543	21.01604	-0.33232	
C	28.01514	23.14190	-0.00858	
C	26.75712	22.42686	-0.17287	
C	28.05611	24.56995	 0.05833	
C	26.85816	25.33268	 0.04176	
C	28.17497	27.41339	 0.17089	
C	26.89686	26.76572	 0.11543	
C	29.31463	16.75727	 0.19730	
C	30.53152	18.91394	 0.21681	
C	29.33591	18.17553	 0.08218	
C	30.52325	20.30236	 0.20300	
C	29.28404	21.01990	 0.05437	
C	30.49499	23.14626	 0.20877	
C	29.25461	22.43874	 0.07812	
C	30.49714	24.53524	 0.22606	
C	29.30612	25.25784	 0.15473	
C	29.32415	26.68977	 0.19251	
C	31.73855	21.05440	 0.33831	
C	31.72091	22.41132	 0.33023	
H	29.00577	14.05593	 0.46971	
H	30.26119	16.23408	 0.35763	
H	31.47684	18.38340	 0.35473	
H	32.67825	20.50668	 0.44478	
H	32.64922	22.98024	 0.42806	
H	31.44581	25.07159	 0.31204	
H	30.29496	27.18897	 0.24843	
H	28.20186	28.50542	 0.20915	
H	25.77854	28.60100	 0.20645	
H	23.27701	28.69436	 0.26879	
H	20.75038	28.74587	 0.35247	
H	18.61132	27.54363	 0.36242	
H	17.34116	25.35855	 0.29769	
H	16.11998	23.17351	 0.25538	
H	14.94168	21.05480	 0.28017	
H	14.97870	18.58166	 0.33162	
H	16.18908	16.49932	 0.39071	
H	17.34955	14.38493	 0.50122	
H	19.44685	13.07275	 0.49546	
H	21.88223	12.99264	 0.37767	
H	24.34854	12.91167	 0.36425	
H	26.86236	12.85133	 0.47133	
H	23.19905	18.81037	-1.88061	
H	25.81129	20.28429	-1.87032	
103
charge=0, mult=3, Total Energy=-3143.30661 Ha
N	23.27454	18.94484	-0.13851	
N	21.99141	21.28033	 0.04736	
N	25.64198	20.28581	 0.03849	
N	24.35740	22.62203	-0.15043	
C	15.88033	19.15167	 0.28126	
C	15.87311	20.50738	 0.18863	
C	18.30057	14.86240	 0.43616	
C	18.29876	16.29346	 0.36055	
C	17.10570	17.01674	 0.37526	
C	18.34785	19.11536	 0.19628	
C	17.10675	18.40809	 0.28811	
C	18.33918	20.53183	 0.10899	
C	17.09735	21.25355	 0.10306	
C	18.29059	23.38015	-0.03716	
C	17.08988	22.64299	 0.02697	
C	18.31532	24.79819	-0.09210	
C	20.72903	14.80161	 0.27368	
C	19.45734	14.14799	 0.39473	
C	20.75319	16.23581	 0.22018	
C	19.54822	16.98589	 0.25807	
C	20.84165	19.11447	 0.08800	
C	19.58467	18.40937	 0.18258	
C	20.82903	20.56189	 0.06017	
C	19.56468	21.24062	 0.04187	
C	20.74243	23.37964	-0.09574	
C	19.52657	22.66426	-0.03226	
C	20.74986	24.79475	-0.12377	
C	19.50582	25.50894	-0.12233	
C	20.75299	27.61773	-0.10157	
C	19.56778	26.95044	-0.12994	
C	23.16649	14.71850	 0.06948	
C	21.91625	14.07529	 0.20092	
C	23.19449	16.14081	 0.01224	
C	21.99318	16.91089	 0.09728	
C	22.02836	18.32820	 0.02446	
C	23.16317	23.35418	-0.15192	
C	21.95598	22.63916	-0.08318	
C	23.19052	24.75549	-0.09734	
C	21.97884	25.49025	-0.10387	
C	23.24277	27.57014	 0.00252	
C	22.01731	26.92216	-0.06970	
C	25.61486	14.64411	-0.07604	
C	24.38996	13.99621	 0.00556	
C	25.65311	16.07600	-0.11102	
C	24.44152	16.81078	-0.09515	
C	25.67630	18.92685	-0.09180	
C	24.46851	18.21208	-0.14988	
C	25.60446	23.23813	 0.00621	
C	25.64017	24.65554	 0.07838	
C	24.43831	25.42553	 0.00093	
C	25.71770	27.49113	 0.18082	
C	24.46665	26.84788	 0.05787	
C	28.06391	14.61569	-0.15471	
C	26.87891	13.94850	-0.11711	
C	28.12600	16.05722	-0.14844	
C	26.88197	16.77139	-0.14089	
C	28.10597	18.90199	-0.06023	
C	26.88970	18.18648	-0.11385	
C	28.06837	20.32570	 0.01277	
C	26.80424	21.00451	 0.03969	
C	28.04917	23.15712	 0.15038	
C	26.79158	22.45195	 0.06442	
C	28.08609	24.58063	 0.22446	
C	26.88088	25.33066	 0.19353	
C	28.17778	27.41859	 0.35907	
C	26.90537	26.76487	 0.24626	
C	29.31669	16.76799	-0.12743	
C	30.54299	18.92334	-0.01837	
C	29.34187	18.18612	-0.07359	
C	30.53603	20.31285	 0.05694	
C	29.29426	21.03456	 0.07064	
C	30.52770	23.15844	 0.24044	
C	29.28606	22.45113	 0.15695	
C	30.52928	24.54987	 0.32672	
C	29.33615	25.27313	 0.31884	
C	29.33479	26.70424	 0.39370	
C	31.76076	21.05911	 0.13416	
C	31.75408	22.41487	 0.22624	
H	29.00535	14.05988	-0.17722	
H	30.26674	16.22667	-0.13393	
H	31.49819	18.39190	-0.02565	
H	32.70381	20.50636	 0.12160	
H	32.69311	22.97141	 0.28812	
H	31.48105	25.08366	 0.39349	
H	30.29825	27.21487	 0.47342	
H	28.19659	28.51044	 0.40902	
H	25.75554	28.58267	 0.22509	
H	23.27536	28.66242	 0.03478	
H	20.76638	28.71118	-0.09504	
H	18.62616	27.50620	-0.14570	
H	17.36523	25.33949	-0.09198	
H	16.13466	23.17443	 0.02591	
H	14.93004	21.06018	 0.18181	
H	14.94167	18.59522	 0.34937	
H	16.15435	16.48302	 0.44821	
H	17.33762	14.35183	 0.52206	
H	19.43880	13.05616	 0.44526	
H	21.87868	12.98376	 0.24571	
H	24.35759	12.90394	 0.03836	
H	26.86553	12.85505	-0.10994	
H	23.24658	19.71917	-0.80533	
H	24.38033	21.84663	-0.81600	
Ru	23.82222	20.78345	 1.35746	
101
charge=0, mult=3, Total Energy=-3142.23054 Ha
N	23.33576	18.87868	 0.09626	
N	21.93795	21.36636	 0.09881	
N	25.69287	20.20180	 0.08939	
N	24.29506	22.68947	 0.09190	
C	15.90324	19.15628	 0.12535	
C	15.88284	20.51439	 0.12546	
C	18.30958	14.87359	 0.11591	
C	18.32341	16.30887	 0.11553	
C	17.12901	17.02759	 0.12032	
C	18.37813	19.13096	 0.11463	
C	17.13632	18.42157	 0.12007	
C	18.34789	20.55535	 0.11460	
C	17.10264	21.26786	 0.12014	
C	18.26727	23.41783	 0.11510	
C	17.08301	22.66462	 0.12032	
C	18.28110	24.84921	 0.11524	
C	20.73697	14.79963	 0.10609	
C	19.45894	14.14987	 0.11139	
C	20.77606	16.23381	 0.10566	
C	19.57523	17.00048	 0.11022	
C	20.88539	19.13827	 0.10430	
C	19.62297	18.42886	 0.10959	
C	20.82917	20.59390	 0.10380	
C	19.55813	21.28067	 0.10918	
C	20.70530	23.45395	 0.10433	
C	19.50500	22.70710	 0.10944	
C	20.71178	24.87270	 0.10477	
C	19.46010	25.57662	 0.11025	
C	20.71711	27.68904	 0.10529	
C	19.52989	27.02206	 0.11015	
C	23.17882	14.67603	 0.09642	
C	21.91962	14.05624	 0.10143	
C	23.21552	16.10282	 0.09644	
C	22.02497	16.89034	 0.10083	
C	22.09937	18.33322	 0.10034	
C	23.13621	23.43208	 0.09532	
C	21.90705	22.74197	 0.09925	
C	23.15306	24.82875	 0.09539	
C	21.93790	25.56137	 0.10001	
C	23.22237	27.62489	 0.09514	
C	21.98781	26.99650	 0.10001	
C	25.64300	14.57165	 0.08647	
C	24.40844	13.94327	 0.09134	
C	25.69292	16.00679	 0.08690	
C	24.47775	16.73941	 0.09196	
C	25.72377	18.82619	 0.08855	
C	24.49461	18.13607	 0.09250	
C	25.53145	23.23493	 0.08744	
C	25.60585	24.67781	 0.08659	
C	24.41530	25.46533	 0.09079	
C	25.71120	27.51191	 0.08534	
C	24.45200	26.89213	 0.09041	
C	28.10092	14.54609	 0.07578	
C	26.91370	13.87912	 0.08073	
C	28.17071	15.99154	 0.07605	
C	26.91903	16.69545	 0.08206	
C	28.12581	18.86106	 0.07757	
C	26.92551	18.11420	 0.08292	
C	28.07268	20.28748	 0.07806	
C	26.80165	20.97426	 0.08393	
C	28.00784	23.13930	 0.07780	
C	26.74543	22.42988	 0.08338	
C	28.05559	24.56768	 0.07706	
C	26.85475	25.33435	 0.08158	
C	28.17188	27.41828	 0.07552	
C	26.89384	26.76852	 0.08088	
C	29.34971	16.71895	 0.07091	
C	30.54780	18.90354	 0.06597	
C	29.36354	18.15032	 0.07138	
C	30.52818	20.30029	 0.06643	
C	29.28292	21.01280	 0.07239	
C	30.49449	23.14658	 0.06689	
C	29.25268	22.43719	 0.07250	
C	30.50181	24.54056	 0.06669	
C	29.30740	25.25928	 0.07159	
C	29.32124	26.69456	 0.07108	
C	31.74797	21.05376	 0.06098	
C	31.72758	22.41187	 0.06130	
H	29.03953	13.98518	 0.07144	
H	30.30786	16.19234	 0.06624	
H	31.51218	18.38851	 0.06125	
H	32.69541	20.50894	 0.05658	
H	32.66078	22.98094	 0.05719	
H	31.45423	25.07613	 0.06249	
H	30.29225	27.19625	 0.06694	
H	28.19966	28.51089	 0.07504	
H	25.77316	28.60357	 0.08482	
H	23.27144	28.71717	 0.09498	
H	20.72660	28.78249	 0.10539	
H	18.59128	27.58298	 0.11413	
H	17.32295	25.37582	 0.11950	
H	16.11863	23.17964	 0.12467	
H	14.93540	21.05921	 0.12958	
H	14.97003	18.58722	 0.12938	
H	16.17658	16.49203	 0.12443	
H	17.33857	14.37190	 0.12000	
H	19.43115	13.05727	 0.11173	
H	21.85766	12.96458	 0.10170	
H	24.35937	12.85098	 0.09119	
H	26.90421	12.78567	 0.08034	
Ru	23.81541	20.78407	 0.09416	
103
charge=2, mult=5, Total Energy=-3143.05440 Ha
N	23.34719	18.89278	 0.03040	
N	21.94023	21.39431	 0.03982	
N	25.70155	20.21518	 0.02712	
N	24.29528	22.71684	 0.03538	
C	15.91207	19.17125	 0.18976	
C	15.88749	20.52995	 0.19248	
C	18.31488	14.89684	 0.17045	
C	18.33506	16.32993	 0.15237	
C	17.14256	17.05037	 0.17009	
C	18.39034	19.15644	 0.13006	
C	17.14685	18.44381	 0.16209	
C	18.35448	20.57173	 0.13071	
C	17.10606	21.28315	 0.16577	
C	18.27604	23.43340	 0.15298	
C	17.08538	22.67617	 0.17649	
C	18.28879	24.85101	 0.17134	
C	20.73973	14.81941	 0.13228	
C	19.46288	14.16999	 0.16148	
C	20.78068	16.25594	 0.10831	
C	19.59017	17.02200	 0.11942	
C	20.89382	19.15956	 0.07094	
C	19.63757	18.45314	 0.10427	
C	20.83038	20.61636	 0.06701	
C	19.56684	21.29904	 0.10134	
C	20.70852	23.46662	 0.09024	
C	19.51407	22.72193	 0.11233	
C	20.71829	24.88321	 0.11396	
C	19.48110	25.58874	 0.15401	
C	20.73295	27.69613	 0.16967	
C	19.54054	27.02547	 0.17825	
C	23.18440	14.70118	 0.10616	
C	21.91878	14.07730	 0.13022	
C	23.21995	16.12893	 0.07762	
C	22.03205	16.91406	 0.07856	
C	22.10564	18.34868	 0.05671	
C	23.15208	23.45069	 0.05042	
C	21.90846	22.75196	 0.05483	
C	23.16536	24.84730	 0.07847	
C	21.95016	25.57569	 0.10599	
C	23.24092	27.63435	 0.14112	
C	21.99079	26.99951	 0.13738	
C	25.65201	14.60973	 0.10264	
C	24.40193	13.97493	 0.11462	
C	25.69241	16.03365	 0.07525	
C	24.47708	16.76213	 0.05911	
C	25.73374	18.85758	 0.03513	
C	24.49024	18.15884	 0.03583	
C	25.53687	23.26084	 0.05484	
C	25.61051	24.69540	 0.08009	
C	24.42260	25.48050	 0.08962	
C	25.72419	27.53198	 0.13809	
C	24.45839	26.90817	 0.12155	
C	28.10250	14.58352	 0.12376	
C	26.91001	13.91293	 0.12261	
C	28.16178	16.02034	 0.10406	
C	26.92435	16.72608	 0.07604	
C	28.12852	18.88735	 0.07464	
C	26.93392	18.14278	 0.05822	
C	28.07554	20.31027	 0.07052	
C	26.81169	20.99299	 0.04877	
C	28.00510	23.15613	 0.08491	
C	26.74862	22.44981	 0.05824	
C	28.05260	24.58723	 0.10414	
C	26.86207	25.35340	 0.10297	
C	28.18031	27.43913	 0.15277	
C	26.90324	26.78986	 0.13028	
C	29.35423	16.75799	 0.11538	
C	30.55763	18.93283	 0.12130	
C	29.36682	18.17568	 0.10303	
C	30.53682	20.32589	 0.11707	
C	29.28816	21.03745	 0.09408	
C	30.49618	23.16524	 0.12544	
C	29.25246	22.45274	 0.09945	
C	30.50053	24.55865	 0.13833	
C	29.30795	25.27916	 0.13068	
C	29.32831	26.71220	 0.15259	
C	31.75558	21.07896	 0.13851	
C	31.73109	22.43766	 0.14176	
H	29.04144	14.02490	 0.14189	
H	30.30931	16.22708	 0.13737	
H	31.51999	18.41550	 0.14116	
H	32.70306	20.53544	 0.15326	
H	32.66110	23.01054	 0.15896	
H	31.45224	25.09405	 0.15808	
H	30.30039	27.20983	 0.17115	
H	28.20873	28.53108	 0.17142	
H	25.78289	28.62322	 0.16118	
H	23.28465	28.72631	 0.16556	
H	20.74413	28.78869	 0.19034	
H	18.60175	27.58398	 0.20555	
H	17.33388	25.38179	 0.20251	
H	16.12319	23.19341	 0.20556	
H	14.94009	21.07330	 0.21602	
H	14.98222	18.59824	 0.21099	
H	16.19098	16.51493	 0.19442	
H	17.34296	14.39909	 0.19381	
H	19.43468	13.07798	 0.17753	
H	21.86025	12.98599	 0.15093	
H	24.35835	12.88291	 0.13642	
H	26.89892	12.82031	 0.13995	
H	23.61384	20.48618	-2.58976	
H	24.02797	21.12975	-2.58829	
Ru	23.82057	20.80509	 0.01678	
103
charge=2, mult=5, Total Energy=-3143.01644 Ha
N	23.33818	18.89014	-0.02268	
N	21.92315	21.36774	-0.25256	
N	25.69381	20.19987	-0.15924	
N	24.31502	22.72672	-0.63013	
C	15.89101	19.16044	 0.17735	
C	15.86514	20.51572	 0.17628	
C	18.30474	14.89867	 0.23735	
C	18.32688	16.32538	 0.17690	
C	17.12802	17.04733	 0.17920	
C	18.37375	19.14731	 0.07573	
C	17.12840	18.43233	 0.14095	
C	18.33726	20.55776	 0.05298	
C	17.08492	21.27191	 0.12455	
C	18.26533	23.41012	 0.10321	
C	17.06614	22.65631	 0.15458	
C	18.28445	24.81481	 0.18159	
C	20.72914	14.81794	 0.21295	
C	19.45554	14.17095	 0.25509	
C	20.77102	16.25043	 0.14149	
C	19.57880	17.01480	 0.12234	
C	20.87837	19.15099	-0.02419	
C	19.62439	18.44520	 0.05470	
C	20.81335	20.59572	-0.11388	
C	19.55002	21.28056	-0.03539	
C	20.69541	23.44194	-0.09836	
C	19.50118	22.69930	-0.01911	
C	20.71201	24.84834	 0.00770	
C	19.48333	25.55232	 0.15642	
C	20.74009	27.64450	 0.29904	
C	19.54179	26.97517	 0.28853	
C	23.17413	14.69563	 0.20615	
C	21.90886	14.07178	 0.24349	
C	23.20930	16.12633	 0.13259	
C	22.02333	16.91071	 0.09857	
C	22.09637	18.34391	 0.01411	
C	23.11248	23.44942	-0.34898	
C	21.89655	22.72668	-0.25539	
C	23.15650	24.81739	-0.14839	
C	21.94514	25.54124	 0.01062	
C	23.24158	27.58689	 0.21072	
C	21.98564	26.94974	 0.17202	
C	25.64481	14.61740	 0.19379	
C	24.38747	13.97389	 0.23560	
C	25.68109	16.03108	 0.11689	
C	24.46543	16.76125	 0.08825	
C	25.72844	18.85769	-0.05782	
C	24.47844	18.15527	 0.00540	
C	25.59367	23.26661	-0.23997	
C	25.62697	24.67514	-0.08087	
C	24.42630	25.45582	-0.06821	
C	25.71858	27.50076	 0.23727	
C	24.46052	26.86598	 0.11827	
C	28.09205	14.59257	 0.18939	
C	26.89572	13.92118	 0.22588	
C	28.14639	16.02071	 0.11521	
C	26.91736	16.72524	 0.07477	
C	28.12662	18.87922	-0.02613	
C	26.93027	18.13900	-0.00625	
C	28.07401	20.30318	-0.07230	
C	26.81790	20.98037	-0.14700	
C	28.02164	23.14716	-0.01738	
C	26.75981	22.44505	-0.14932	
C	28.06274	24.57287	 0.08189	
C	26.87009	25.33726	 0.08465	
C	28.17566	27.41153	 0.33695	
C	26.90393	26.76587	 0.21989	
C	29.34986	16.76092	 0.08756	
C	30.56637	18.92253	 0.03273	
C	29.36662	18.16655	 0.02727	
C	30.54404	20.31424	 0.02117	
C	29.29708	21.02743	-0.02180	
C	30.50827	23.15295	 0.10526	
C	29.26482	22.43962	 0.01718	
C	30.50776	24.54115	 0.19090	
C	29.31465	25.26297	 0.19572	
C	29.32782	26.68758	 0.31877	
C	31.76321	21.06686	 0.07208	
C	31.74132	22.42454	 0.11540	
H	29.03103	14.03440	 0.21779	
H	30.30173	16.22495	 0.12326	
H	31.52592	18.40176	 0.06729	
H	32.70931	20.52092	 0.08841	
H	32.67179	22.99500	 0.16644	
H	31.45780	25.07540	 0.26674	
H	30.29682	27.18483	 0.40529	
H	28.20008	28.49896	 0.43843	
H	25.76194	28.58539	 0.35950	
H	23.28445	28.67075	 0.34425	
H	20.75740	28.73104	 0.41229	
H	18.60603	27.52931	 0.39348	
H	17.33588	25.34818	 0.28430	
H	16.10997	23.17977	 0.22666	
H	14.91908	21.06033	 0.21642	
H	14.96312	18.58505	 0.21676	
H	16.17914	16.50800	 0.22301	
H	17.33308	14.40099	 0.27323	
H	19.42634	13.08001	 0.30466	
H	21.84910	12.98213	 0.29877	
H	24.34870	12.88330	 0.29260	
H	26.88493	12.82997	 0.28303	
H	23.77808	20.49278	-1.78753	
H	24.36054	22.60568	-1.65915	
Ru	23.80349	20.77121	-0.25848	
103
charge=2, mult=5, Total Energy=-3142.99679 Ha
N	23.26148	18.93653	-0.32108	
N	21.95773	21.27973	-0.14926	
N	25.68226	20.33542	-0.06272	
N	24.40001	22.66055	 0.06440	
C	15.88972	19.15363	 0.14895	
C	15.88032	20.51299	 0.20482	
C	18.29441	14.86139	 0.09062	
C	18.30267	16.29533	 0.04423	
C	17.11453	17.01995	 0.06426	
C	18.35522	19.12483	 0.04187	
C	17.11715	18.41864	 0.07896	
C	18.34182	20.53709	 0.10254	
C	17.10410	21.25528	 0.19231	
C	18.31121	23.37742	 0.25367	
C	17.11236	22.64761	 0.26521	
C	18.34612	24.79115	 0.32728	
C	20.72190	14.80673	 0.10404	
C	19.44949	14.14666	 0.12315	
C	20.74922	16.24117	 0.02434	
C	19.55367	16.98760	-0.00165	
C	20.84044	19.11630	-0.13018	
C	19.59836	18.41867	-0.03595	
C	20.81929	20.56859	-0.07019	
C	19.56288	21.24691	 0.07873	
C	20.76890	23.36285	 0.15144	
C	19.54721	22.65743	 0.15951	
C	20.77978	24.77527	 0.22957	
C	19.54172	25.49417	 0.31234	
C	20.78382	27.59727	 0.33154	
C	19.59926	26.93253	 0.36526	
C	23.16279	14.74662	 0.15364	
C	21.91393	14.09512	 0.16646	
C	23.19001	16.17685	 0.04653	
C	21.99019	16.91734	-0.02263	
C	22.05794	18.33899	-0.16881	
C	23.21992	23.31895	 0.07088	
C	21.96624	22.60813	 0.02533	
C	23.22000	24.73272	 0.13321	
C	22.00706	25.46267	 0.20158	
C	23.26018	27.55134	 0.21271	
C	22.03950	26.89529	 0.24867	
C	25.60831	14.71189	 0.25398	
C	24.38254	14.04888	 0.25209	
C	25.63428	16.13736	 0.15010	
C	24.42269	16.86068	 0.03936	
C	25.67207	19.00487	-0.06271	
C	24.40104	18.27555	-0.12838	
C	25.61663	23.25002	 0.05404	
C	25.66561	24.67556	 0.07263	
C	24.46059	25.41445	 0.11917	
C	25.73296	27.49403	 0.10831	
C	24.48671	26.84492	 0.14686	
C	28.04439	14.67829	 0.34966	
C	26.85890	14.01079	 0.35350	
C	28.09445	16.11096	 0.24809	
C	26.86350	16.83010	 0.14456	
C	28.09902	18.93927	 0.09312	
C	26.87293	18.24411	 0.05553	
C	28.09241	20.34791	 0.05397	
C	26.83517	21.02752	 0.00430	
C	28.06456	23.17554	 0.03683	
C	26.82134	22.47169	 0.03055	
C	28.10603	24.60337	 0.03378	
C	26.90539	25.34998	 0.05220	
C	28.20020	27.44277	 0.02955	
C	26.92969	26.78221	 0.06120	
C	29.29875	16.81259	 0.25269	
C	30.54212	18.94531	 0.18742	
C	29.33598	18.21820	 0.17779	
C	30.55669	20.33472	 0.13283	
C	29.31744	21.05725	 0.07913	
C	30.54915	23.17636	 0.05395	
C	29.30660	22.46777	 0.05162	
C	30.54855	24.56937	 0.02794	
C	29.35351	25.29523	 0.02050	
C	29.35803	26.72840	 0.00930	
C	31.78377	21.07673	 0.13427	
C	31.77706	22.43503	 0.09030	
H	28.98792	14.13295	 0.42727	
H	30.23963	16.26120	 0.32483	
H	31.48847	18.40138	 0.24002	
H	32.72483	20.52301	 0.17028	
H	32.71455	22.99611	 0.08956	
H	31.49993	25.10663	 0.02309	
H	30.32340	27.23933	-0.00996	
H	28.21842	28.53519	 0.02711	
H	25.76219	28.58650	 0.12049	
H	23.28515	28.64361	 0.23965	
H	20.80668	28.68916	 0.36773	
H	18.65787	27.48372	 0.42822	
H	17.40186	25.33743	 0.39227	
H	16.16271	23.18377	 0.33501	
H	14.93842	21.06334	 0.26399	
H	14.95395	18.58989	 0.16468	
H	16.16131	16.48670	 0.09418	
H	17.32704	14.35435	 0.11227	
H	19.43077	13.05533	 0.17034	
H	21.88400	13.00504	 0.23746	
H	24.36248	12.95928	 0.33489	
H	26.83610	12.92133	 0.43282	
H	23.41108	20.94973	-3.66885	
H	24.43359	21.61322	 0.04390	
Ru	23.17782	20.50835	-2.06948	
103
charge=2, mult=5, Total Energy=-3143.01296 Ha
Ru	23.80926	20.79490	-0.50901	
N	23.28338	18.82800	-0.87266	
N	21.93705	21.36762	-0.17816	
N	25.76252	20.21948	-0.85232	
N	24.29183	22.68940	-0.17058	
C	15.91049	19.14742	 0.31343	
C	15.88529	20.50636	 0.27694	
C	18.32299	14.88496	 0.42318	
C	18.33252	16.31271	 0.29076	
C	17.14480	17.03089	 0.33469	
C	18.37878	19.13382	 0.11533	
C	17.14234	18.42356	 0.25086	
C	18.34324	20.54683	 0.08556	
C	17.10053	21.25597	 0.18171	
C	18.27292	23.40467	 0.16002	
C	17.07759	22.65033	 0.20387	
C	18.29044	24.80979	 0.22364	
C	20.74135	14.81322	 0.23139	
C	19.47302	14.16514	 0.40452	
C	20.77236	16.24368	 0.07260	
C	19.57917	17.00456	 0.12081	
C	20.87827	19.12339	-0.17468	
C	19.61967	18.42623	 0.02295	
C	20.81840	20.59412	-0.13890	
C	19.56317	21.27018	-0.00396	
C	20.70857	23.42879	 0.03746	
C	19.51250	22.69073	 0.05851	
C	20.72133	24.84358	 0.11712	
C	19.49625	25.54799	 0.20599	
C	20.74704	27.64818	 0.26621	
C	19.55089	26.97509	 0.27806	
C	23.17580	14.71721	 0.06254	
C	21.92081	14.08443	 0.22467	
C	23.20658	16.11748	-0.16763	
C	22.00114	16.89947	-0.16259	
C	22.03131	18.30672	-0.34953	
C	23.16117	23.41477	-0.07014	
C	21.90711	22.70989	-0.06921	
C	23.17196	24.81305	 0.02501	
C	21.95760	25.53899	 0.10745	
C	23.25130	27.59899	 0.17884	
C	21.99372	26.95246	 0.18326	
C	25.62747	14.62153	 0.12004	
C	24.39292	13.99247	 0.17100	
C	25.66847	16.03720	-0.09450	
C	24.46646	16.75038	-0.28402	
C	25.71406	18.80812	-0.53671	
C	24.51269	18.13406	-0.54565	
C	25.53474	23.24296	-0.14168	
C	25.61128	24.66827	-0.02734	
C	24.42468	25.45122	 0.03105	
C	25.72678	27.51154	 0.13503	
C	24.46030	26.88254	 0.11269	
C	28.06892	14.59805	 0.29757	
C	26.88376	13.93194	 0.29436	
C	28.13349	16.03018	 0.12809	
C	26.90315	16.73100	-0.08868	
C	28.11452	18.87617	-0.14830	
C	26.91906	18.12898	-0.27006	
C	28.07509	20.31197	-0.14582	
C	26.85781	21.01746	-0.33233	
C	28.01192	23.14169	 0.00659	
C	26.76036	22.42787	-0.17253	
C	28.05381	24.57041	 0.07443	
C	26.86462	25.33481	 0.04220	
C	28.17946	27.41509	 0.18351	
C	26.90585	26.76625	 0.11372	
C	29.31270	16.75774	 0.18367	
C	30.52157	18.91796	 0.23339	
C	29.32732	18.17458	 0.07835	
C	30.51416	20.30464	 0.23114	
C	29.27584	21.02169	 0.07519	
C	30.48849	23.14368	 0.25343	
C	29.24741	22.43717	 0.10568	
C	30.49382	24.53243	 0.27259	
C	29.30509	25.25825	 0.18592	
C	29.32769	26.68774	 0.22083	
C	31.72907	21.05243	 0.38648	
C	31.71327	22.40940	 0.38687	
H	29.00546	14.05435	 0.44442	
H	30.25935	16.23765	 0.35058	
H	31.46592	18.38739	 0.37683	
H	32.66592	20.50204	 0.50012	
H	32.63959	22.97785	 0.49896	
H	31.44214	25.06611	 0.37036	
H	30.29847	27.18417	 0.28752	
H	28.20600	28.50662	 0.21966	
H	25.78317	28.60115	 0.19122	
H	23.28841	28.68960	 0.23816	
H	20.75989	28.73934	 0.32356	
H	18.61280	27.53140	 0.34493	
H	17.34082	25.34554	 0.29663	
H	16.11926	23.16923	 0.27803	
H	14.94048	21.05173	 0.33413	
H	14.98372	18.57534	 0.40009	
H	16.19752	16.49914	 0.45097	
H	17.35732	14.39047	 0.55202	
H	19.45724	13.07889	 0.51968	
H	21.88363	13.00241	 0.37247	
H	24.34376	12.91370	 0.33986	
H	26.86067	12.84904	 0.43962	
H	23.17908	18.81506	-1.90053	
H	25.82824	20.30659	-1.88000	
103
charge=2, mult=5, Total Energy=-3143.05295 Ha
N	23.22734	18.91573	 0.09932	
N	21.98212	21.22681	 0.11845	
N	25.63835	20.33026	 0.25312	
N	24.39916	22.64983	-0.05964	
C	15.86750	19.14500	 0.22928	
C	15.87040	20.50440	 0.19616	
C	18.27334	14.83519	 0.17836	
C	18.27012	16.27214	 0.19229	
C	17.07979	16.99566	 0.22617	
C	18.33255	19.09561	 0.18190	
C	17.08988	18.39451	 0.21614	
C	18.33552	20.51770	 0.14857	
C	17.10045	21.23994	 0.14959	
C	18.30681	23.36142	 0.04966	
C	17.10953	22.63481	 0.10099	
C	18.33274	24.78194	-0.00873	
C	20.70367	14.78797	 0.08804	
C	19.43086	14.12480	 0.12653	
C	20.72588	16.21984	 0.11480	
C	19.52017	16.96679	 0.16195	
C	20.81865	19.09193	 0.14352	
C	19.56330	18.38769	 0.16512	
C	20.82835	20.54290	 0.12726	
C	19.55833	21.22578	 0.10855	
C	20.76877	23.34105	-0.00079	
C	19.54207	22.63987	 0.05517	
C	20.76898	24.75911	-0.05536	
C	19.52254	25.47994	-0.05779	
C	20.76067	27.58964	-0.12319	
C	19.57951	26.92176	-0.10346	
C	23.14892	14.73033	-0.01258	
C	21.90100	14.07965	 0.02289	
C	23.17407	16.15486	 0.02411	
C	21.96448	16.89305	 0.08593	
C	22.00877	18.31981	 0.11175	
C	23.19228	23.30820	-0.06398	
C	21.97619	22.58682	 0.01378	
C	23.20281	24.71904	-0.07801	
C	21.99008	25.45276	-0.08268	
C	23.24070	27.54505	-0.09220	
C	22.02400	26.89130	-0.10339	
C	25.59523	14.67066	-0.09136	
C	24.37817	14.01678	-0.07727	
C	25.62895	16.10812	-0.03892	
C	24.41716	16.83973	 0.00954	
C	25.64375	18.95896	 0.11839	
C	24.42589	18.25218	 0.06377	
C	25.61685	23.24223	 0.02081	
C	25.65770	24.66807	 0.01594	
C	24.44667	25.40426	-0.04868	
C	25.71717	27.47974	 0.00649	
C	24.47074	26.82987	-0.04978	
C	28.03984	14.64135	-0.15018	
C	26.85807	13.97391	-0.15231	
C	28.09822	16.08244	-0.08323	
C	26.85210	16.80072	-0.03238	
C	28.07869	18.92132	 0.06071	
C	26.85161	18.21692	 0.04436	
C	28.06302	20.33826	 0.10698	
C	26.80018	21.02512	 0.16271	
C	28.06230	23.17584	 0.13742	
C	26.80645	22.46826	 0.11682	
C	28.10215	24.59563	 0.13307	
C	26.89542	25.34175	 0.07828	
C	28.18719	27.43670	 0.12979	
C	26.91639	26.77213	 0.07111	
C	29.28836	16.78201	-0.05808	
C	30.51087	18.93163	 0.03777	
C	29.31198	18.20221	 0.01325	
C	30.52157	20.32475	 0.09387	
C	29.28626	21.04727	 0.11477	
C	30.53471	23.17005	 0.18380	
C	29.29095	22.46844	 0.15298	
C	30.54262	24.56721	 0.20589	
C	29.35058	25.29101	 0.17582	
C	29.34595	26.72735	 0.17902	
C	31.75293	21.06034	 0.13033	
C	31.75728	22.41883	 0.17895	
H	28.98356	14.09178	-0.19576	
H	30.23727	16.24125	-0.09442	
H	31.46172	18.39299	 0.01046	
H	32.69074	20.49960	 0.11833	
H	32.70022	22.97052	 0.20572	
H	31.49613	25.09996	 0.23344	
H	30.30839	27.24338	 0.21774	
H	28.20222	28.52941	 0.12877	
H	25.74467	28.57270	 0.00335	
H	23.26897	28.63755	-0.10300	
H	20.77757	28.68221	-0.15067	
H	18.63495	27.47166	-0.11548	
H	17.38463	25.32557	-0.01164	
H	16.15848	23.17374	 0.09860	
H	14.93202	21.06441	 0.20039	
H	14.92499	18.59266	 0.25966	
H	16.12540	16.46427	 0.24942	
H	17.30984	14.32020	 0.20428	
H	19.41407	13.03221	 0.11000	
H	21.87239	12.98700	-0.00159	
H	24.35001	12.92474	-0.11341	
H	26.84059	12.88203	-0.19995	
H	23.17647	19.95138	 0.05042	
H	24.42121	21.62827	-0.18729	
Ru	24.46222	20.97607	 2.34737	
101
charge=2, mult=5, Total Energy=-3141.88770 Ha
N	23.34173	18.87203	 0.19316	
N	21.93564	21.37424	 0.19909	
N	25.69602	20.19392	 0.18687	
N	24.28993	22.69613	 0.19093	
C	15.90568	19.15248	 0.07706	
C	15.88142	20.51113	 0.07856	
C	18.30758	14.87769	 0.07019	
C	18.32827	16.31068	 0.09225	
C	17.13586	17.03142	 0.08331	
C	18.38432	19.13707	 0.12262	
C	17.14046	18.42477	 0.09552	
C	18.34885	20.55228	 0.12657	
C	17.10030	21.26401	 0.10048	
C	18.27060	23.41395	 0.11146	
C	17.07967	22.65700	 0.09326	
C	18.28348	24.83144	 0.09460	
C	20.73259	14.79960	 0.09407	
C	19.45542	14.15056	 0.07054	
C	20.77405	16.23607	 0.12222	
C	19.58373	17.00240	 0.12004	
C	20.88815	19.13956	 0.16739	
C	19.63150	18.43345	 0.13916	
C	20.82522	20.59619	 0.17639	
C	19.56160	21.27928	 0.15128	
C	20.70337	23.44670	 0.16034	
C	19.50878	22.70215	 0.14397	
C	20.71330	24.86331	 0.13689	
C	19.47614	25.56913	 0.10470	
C	20.72818	27.67613	 0.07787	
C	19.53550	27.00569	 0.07919	
C	23.17730	14.68075	 0.10365	
C	21.91141	14.05718	 0.08621	
C	23.21337	16.10843	 0.13711	
C	22.02573	16.89388	 0.14666	
C	22.09960	18.32843	 0.17272	
C	23.14707	23.43052	 0.18428	
C	21.90334	22.73199	 0.18746	
C	23.16055	24.82694	 0.15441	
C	21.94530	25.55550	 0.13519	
C	23.23626	27.61362	 0.08489	
C	21.98585	26.97913	 0.10087	
C	25.64499	14.58901	 0.08705	
C	24.39451	13.95443	 0.08325	
C	25.68583	16.01266	 0.12002	
C	24.47077	16.74120	 0.14927	
C	25.72820	18.83617	 0.17302	
C	24.48452	18.13761	 0.17856	
C	25.53187	23.23977	 0.16017	
C	25.60549	24.67427	 0.13184	
C	24.41782	25.45966	 0.13102	
C	25.71924	27.51084	 0.06648	
C	24.45357	26.88729	 0.09538	
C	28.09504	14.56261	 0.04326	
C	26.90244	13.89210	 0.05286	
C	28.15457	15.99916	 0.06821	
C	26.91775	16.70494	 0.11083	
C	28.12229	18.86606	 0.10957	
C	26.92789	18.12151	 0.13500	
C	28.06956	20.28891	 0.11862	
C	26.80621	20.97200	 0.15495	
C	27.99954	23.13469	 0.10713	
C	26.74320	22.42862	 0.14594	
C	28.04715	24.56572	 0.08622	
C	26.85690	25.33203	 0.09653	
C	28.17499	27.41748	 0.03153	
C	26.89809	26.76845	 0.06593	
C	29.34708	16.73684	 0.04881	
C	30.55089	18.91121	 0.03984	
C	29.36012	18.15429	 0.06660	
C	30.53033	20.30417	 0.04831	
C	29.28206	21.01589	 0.08458	
C	30.49012	23.14336	 0.04415	
C	29.24653	22.43108	 0.08112	
C	30.49463	24.53669	 0.03095	
C	29.30231	25.25742	 0.04799	
C	29.32280	26.69036	 0.02370	
C	31.74903	21.05703	 0.01744	
C	31.72473	22.41568	 0.01643	
H	29.03368	14.00397	 0.01430	
H	30.30181	16.20586	 0.01587	
H	31.51291	18.39378	 0.00950	
H	32.69624	20.51339	-0.00656	
H	32.65463	22.98845	-0.00818	
H	31.44625	25.07185	 0.00275	
H	30.29476	27.18780	-0.00371	
H	28.20341	28.50938	 0.01056	
H	25.77795	28.60201	 0.04050	
H	23.28001	28.70551	 0.05776	
H	20.73945	28.76864	 0.05584	
H	18.59668	27.56439	 0.05836	
H	17.32854	25.36246	 0.06955	
H	16.11744	23.17446	 0.07077	
H	14.93407	21.05480	 0.06190	
H	14.97562	18.57972	 0.05939	
H	16.18408	16.49620	 0.06274	
H	17.33543	14.38025	 0.05091	
H	19.42683	13.05863	 0.05152	
H	21.85250	12.96598	 0.06219	
H	24.35060	12.86252	 0.05761	
H	26.89104	12.79958	 0.03127	
Ru	23.81597	20.78409	 0.20617	
103
charge=2, mult=1, Total Energy=-3143.03903 Ha
N	23.31273	18.88450	-0.33239	
N	22.08101	21.32681	-0.00169	
N	25.56109	20.28308	-0.01343	
N	24.32700	22.72665	-0.32828	
C	15.94595	19.18060	 0.04361	
C	15.95223	20.52912	 0.18980	
C	18.31031	14.88697	-0.17386	
C	18.33756	16.32014	-0.16080	
C	17.15280	17.05534	-0.14186	
C	18.42058	19.14115	-0.01714	
C	17.17077	18.44384	-0.04761	
C	18.42863	20.54606	 0.11882	
C	17.18492	21.25777	 0.24189	
C	18.37065	23.37085	 0.43829	
C	17.17648	22.63554	 0.40927	
C	18.38087	24.78096	 0.57703	
C	20.73107	14.79810	-0.04213	
C	19.45358	14.15443	-0.10926	
C	20.77502	16.23205	-0.08377	
C	19.59108	17.00151	-0.13312	
C	20.90960	19.12921	-0.13030	
C	19.65293	18.43161	-0.10070	
C	20.92241	20.56568	 0.00581	
C	19.65924	21.25350	 0.14597	
C	20.80230	23.39926	 0.26519	
C	19.60544	22.66444	 0.29556	
C	20.79745	24.81381	 0.37873	
C	19.55972	25.51035	 0.54957	
C	20.77788	27.63413	 0.61132	
C	19.60534	26.94688	 0.66943	
C	23.16414	14.69274	 0.14193	
C	21.91056	14.06204	 0.07254	
C	23.19822	16.11924	 0.04622	
C	22.01971	16.89074	-0.06842	
C	22.10112	18.31792	-0.19704	
C	23.21121	23.42655	-0.04667	
C	22.00528	22.69143	 0.07897	
C	23.21198	24.82481	 0.12550	
C	22.00754	25.52996	 0.31962	
C	23.25817	27.61750	 0.33864	
C	22.03745	26.95789	 0.42647	
C	25.60732	14.65052	 0.39176	
C	24.38604	13.99123	 0.30971	
C	25.63651	16.07885	 0.29014	
C	24.43082	16.78472	 0.10643	
C	25.63712	18.91824	 0.06101	
C	24.43038	18.18363	-0.06024	
C	25.53949	23.29271	-0.19867	
C	25.62188	24.71937	-0.06544	
C	24.44420	25.49046	 0.05980	
C	25.73203	27.54755	 0.08416	
C	24.47894	26.91663	 0.16015	
C	28.04103	14.66058	 0.61838	
C	26.86810	13.97358	 0.56551	
C	28.08586	16.09757	 0.50381	
C	26.84698	16.79472	 0.34412	
C	28.03841	18.94443	 0.26095	
C	26.84135	18.20969	 0.23620	
C	27.98368	20.35589	 0.11682	
C	26.71956	21.04422	-0.01179	
C	27.98825	23.17862	-0.12027	
C	26.73137	22.48118	-0.14304	
C	28.04996	24.60883	-0.14824	
C	26.86644	25.37813	-0.08746	
C	28.18768	27.45577	-0.11578	
C	26.91069	26.81192	-0.04137	
C	29.26487	16.82687	 0.52587	
C	30.46816	18.97284	 0.35686	
C	29.27418	18.23748	 0.39225	
C	30.45862	20.35117	 0.19405	
C	29.21409	21.06339	 0.08280	
C	30.47076	23.16606	-0.08649	
C	29.22117	22.46874	-0.04854	
C	30.48808	24.55489	-0.17625	
C	29.30326	25.29023	-0.18333	
C	29.33041	26.72344	-0.19159	
C	31.69093	21.07990	 0.13458	
C	31.69618	22.42888	-0.00741	
H	28.98578	14.12673	 0.74672	
H	30.22017	16.30770	 0.63517	
H	31.42323	18.44990	 0.44712	
H	32.62483	20.51824	 0.20953	
H	32.63522	22.98544	-0.04978	
H	31.44644	25.07849	-0.20634	
H	30.30377	27.21685	-0.24009	
H	28.22209	28.54767	-0.10270	
H	25.78820	28.63770	 0.13706	
H	23.28636	28.70736	 0.41565	
H	20.78326	28.72319	 0.70069	
H	18.66146	27.48019	 0.80625	
H	17.42635	25.29967	 0.69499	
H	16.22207	23.15806	 0.50862	
H	15.01890	21.09040	 0.27405	
H	15.00670	18.62400	 0.00695	
H	16.19427	16.53173	-0.16610	
H	17.33655	14.39381	-0.21659	
H	19.41931	13.06249	-0.09961	
H	21.85477	12.97173	 0.12225	
H	24.35833	12.90109	 0.38291	
H	26.86326	12.88417	 0.65065	
H	23.73698	20.42457	-3.11377	
H	23.90062	21.18443	-3.11450	
Ru	23.81829	20.80627	-0.78291	
103
charge=2, mult=1, Total Energy=-3143.04982 Ha
N	23.33827	18.94915	 0.21607	
N	21.92132	21.34671	-0.09536	
N	25.70229	20.23049	 0.09153	
N	24.31685	22.69843	-0.66366	
C	15.90449	19.15841	 0.14954	
C	15.87582	20.51797	 0.17221	
C	18.31824	14.88579	 0.09690	
C	18.33610	16.31935	 0.10460	
C	17.14622	17.03957	 0.10850	
C	18.37674	19.14756	 0.09984	
C	17.14194	18.43720	 0.11787	
C	18.33826	20.56501	 0.09409	
C	17.09044	21.27367	 0.14636	
C	18.26038	23.41826	 0.13359	
C	17.07420	22.67010	 0.17621	
C	18.28670	24.84021	 0.18752	
C	20.74346	14.82308	 0.13782	
C	19.46969	14.16728	 0.11126	
C	20.78302	16.26162	 0.13753	
C	19.58694	17.01367	 0.11556	
C	20.87826	19.14866	 0.09535	
C	19.62704	18.44510	 0.10161	
C	20.80865	20.60357	 0.00462	
C	19.54360	21.28656	 0.03285	
C	20.69322	23.43631	-0.05365	
C	19.49752	22.70511	 0.03441	
C	20.71189	24.84390	 0.02036	
C	19.47345	25.55756	 0.15093	
C	20.73972	27.65167	 0.24414	
C	19.54802	26.99582	 0.24865	
C	23.17887	14.71622	 0.19501	
C	21.92314	14.08596	 0.16405	
C	23.21323	16.14469	 0.20446	
C	22.03021	16.92860	 0.16865	
C	22.09617	18.36729	 0.15677	
C	23.11498	23.41033	-0.32771	
C	21.89784	22.71199	-0.19049	
C	23.15533	24.79087	-0.14618	
C	21.94682	25.52185	 0.00762	
C	23.23282	27.57281	 0.15192	
C	21.99608	26.94735	 0.13369	
C	25.63514	14.62157	 0.20081	
C	24.39971	13.98834	 0.20365	
C	25.67824	16.05422	 0.20301	
C	24.46444	16.78936	 0.22248	
C	25.72662	18.87559	 0.16575	
C	24.47943	18.19011	 0.22619	
C	25.58935	23.24392	-0.24733	
C	25.62302	24.65998	-0.10156	
C	24.42103	25.43529	-0.09756	
C	25.71060	27.47980	 0.17517	
C	24.45487	26.84415	 0.06684	
C	28.08515	14.57971	 0.14508	
C	26.89534	13.91890	 0.18118	
C	28.14939	16.02071	 0.12266	
C	26.90835	16.73407	 0.15852	
C	28.12386	18.88117	 0.04595	
C	26.92352	18.15113	 0.12507	
C	28.07697	20.29684	-0.00878	
C	26.80796	20.97201	-0.02560	
C	28.01647	23.14553	-0.00194	
C	26.75147	22.44599	-0.10818	
C	28.05793	24.56761	 0.06750	
C	26.86188	25.32299	 0.05802	
C	28.16772	27.40941	 0.28172	
C	26.89397	26.75539	 0.17219	
C	29.33585	16.74161	 0.06605	
C	30.54818	18.90911	-0.00533	
C	29.36229	18.16528	 0.03141	
C	30.53282	20.30968	-0.00979	
C	29.29010	21.01890	-0.01533	
C	30.49550	23.14483	 0.07858	
C	29.25849	22.43915	 0.01997	
C	30.49704	24.54289	 0.15685	
C	29.31107	25.26130	 0.16451	
C	29.31948	26.69363	 0.27089	
C	31.75168	21.05867	 0.01431	
C	31.72903	22.41780	 0.06400	
H	29.02360	14.02024	 0.12597	
H	30.28763	16.20448	 0.04531	
H	31.50917	18.38902	-0.01054	
H	32.69857	20.51404	 0.00749	
H	32.66007	22.98847	 0.09670	
H	31.44958	25.07446	 0.21789	
H	30.28737	27.19423	 0.34870	
H	28.18510	28.49825	 0.36824	
H	25.74987	28.56678	 0.28055	
H	23.28465	28.65915	 0.26061	
H	20.76757	28.74082	 0.32820	
H	18.61381	27.55581	 0.33709	
H	17.33786	25.37532	 0.27572	
H	16.11421	23.18883	 0.23336	
H	14.92652	21.05738	 0.20632	
H	14.97658	18.58196	 0.16277	
H	16.19500	16.50196	 0.10967	
H	17.34792	14.38463	 0.08073	
H	19.44920	13.07507	 0.10636	
H	21.87057	12.99448	 0.15808	
H	24.35452	12.89642	 0.19801	
H	26.87545	12.82626	 0.18969	
H	23.85274	20.50884	-1.47363	
H	24.35173	22.55588	-1.68172	
Ru	23.78253	20.80483	 0.04388	
103
charge=2, mult=1, Total Energy=-3143.00023 Ha
N	23.28152	18.83241	-0.29509	
N	22.08839	21.29995	-0.14588	
N	25.53210	20.27848	-0.26333	
N	24.40304	22.71394	 0.43369	
C	15.95361	19.16995	-0.40554	
C	15.96130	20.52709	-0.34511	
C	18.29187	14.86339	 0.00129	
C	18.32359	16.29277	-0.13217	
C	17.15114	17.02763	-0.28357	
C	18.41690	19.11899	-0.24721	
C	17.17239	18.42442	-0.32458	
C	18.42986	20.53083	-0.18491	
C	17.18843	21.25112	-0.20280	
C	18.36709	23.35617	 0.10769	
C	17.17902	22.63461	-0.06340	
C	18.37111	24.76089	 0.29386	
C	20.70589	14.78021	 0.24884	
C	19.42505	14.13769	 0.19520	
C	20.75050	16.20712	 0.08915	
C	19.57914	16.97320	-0.08684	
C	20.90055	19.09342	-0.20538	
C	19.64542	18.40334	-0.18450	
C	20.92914	20.55186	-0.15657	
C	19.65757	21.23397	-0.07306	
C	20.81053	23.34789	 0.26773	
C	19.60711	22.64050	 0.09303	
C	20.79610	24.75939	 0.43221	
C	19.54986	25.46827	 0.44847	
C	20.76132	27.58707	 0.65581	
C	19.58861	26.90342	 0.59270	
C	23.14612	14.69740	 0.44651	
C	21.88609	14.06272	 0.43661	
C	23.17958	16.11347	 0.25376	
C	21.99468	16.86390	 0.08742	
C	22.07228	18.27147	-0.13682	
C	23.22283	23.35844	 0.39896	
C	22.02599	22.62180	 0.20041	
C	23.22024	24.76309	 0.45709	
C	22.00488	25.47431	 0.50217	
C	23.24995	27.56719	 0.56705	
C	22.03011	26.90613	 0.58544	
C	25.60064	14.66838	 0.58263	
C	24.37276	14.00840	 0.61571	
C	25.62571	16.08494	 0.38262	
C	24.41457	16.78089	 0.22335	
C	25.61691	18.92419	-0.07377	
C	24.40943	18.16474	-0.04381	
C	25.59869	23.27814	 0.22248	
C	25.64937	24.70105	 0.24060	
C	24.45793	25.44272	 0.40870	
C	25.72912	27.51136	 0.32699	
C	24.48224	26.86860	 0.44725	
C	28.04209	14.68211	 0.62327	
C	26.86841	13.99851	 0.71521	
C	28.07864	16.10582	 0.40028	
C	26.83548	16.80355	 0.29905	
C	28.02927	18.92797	-0.00407	
C	26.82584	18.21109	 0.09437	
C	27.97239	20.33764	-0.13320	
C	26.70150	21.02457	-0.15470	
C	27.99345	23.16777	-0.13145	
C	26.74332	22.46489	-0.03150	
C	28.05367	24.59630	-0.08341	
C	26.87865	25.36418	 0.09338	
C	28.18310	27.44345	 0.00485	
C	26.91326	26.79484	 0.14591	
C	29.26253	16.81997	 0.26492	
C	30.46153	18.94548	-0.09141	
C	29.26940	18.21835	 0.05584	
C	30.44780	20.32580	-0.23395	
C	29.20330	21.04545	-0.21375	
C	30.46011	23.15534	-0.37822	
C	29.21599	22.45640	-0.26246	
C	30.47556	24.54742	-0.37180	
C	29.29757	25.28100	-0.21506	
C	29.31889	26.71509	-0.16976	
C	31.67467	21.05351	-0.38314	
C	31.67969	22.40781	-0.46476	
H	28.99410	14.15347	 0.71318	
H	30.21895	16.29474	 0.32424	
H	31.41689	18.41539	-0.08242	
H	32.60691	20.48534	-0.42080	
H	32.61673	22.95895	-0.57232	
H	31.42787	25.07424	-0.46732	
H	30.28484	27.21430	-0.27597	
H	28.21965	28.53472	 0.04211	
H	25.76903	28.60320	 0.35876	
H	23.26949	28.65893	 0.61432	
H	20.76224	28.67595	 0.74672	
H	18.63688	27.43897	 0.63037	
H	17.41572	25.29086	 0.30034	
H	16.22513	23.16739	-0.06979	
H	15.02952	21.09577	-0.38613	
H	15.01495	18.61845	-0.49567	
H	16.19220	16.50641	-0.33452	
H	17.31867	14.36910	-0.04452	
H	19.38047	13.05198	 0.30785	
H	21.83389	12.97900	 0.56838	
H	24.35147	12.92589	 0.76489	
H	26.87132	12.91844	 0.88080	
H	24.02043	21.97223	-2.03764	
H	24.36544	21.69361	 0.51095	
Ru	23.66682	20.58497	-1.22391	
103
charge=2, mult=1, Total Energy=-3143.02807 Ha
Ru	23.82025	20.77707	-0.48361	
N	23.28002	18.82722	-0.88618	
N	21.93934	21.34211	-0.17091	
N	25.76492	20.22172	-0.86210	
N	24.31285	22.67396	-0.16127	
C	15.91916	19.15541	 0.28873	
C	15.89932	20.51502	 0.26357	
C	18.31771	14.87794	 0.38251	
C	18.32679	16.30905	 0.25562	
C	17.14523	17.02920	 0.29847	
C	18.38280	19.12941	 0.09349	
C	17.14940	18.42793	 0.22192	
C	18.35449	20.55071	 0.07169	
C	17.11704	21.25897	 0.17373	
C	18.28437	23.40271	 0.17073	
C	17.10225	22.65932	 0.20751	
C	18.30522	24.82823	 0.24516	
C	20.73759	14.81101	 0.21278	
C	19.46728	14.16036	 0.37205	
C	20.76880	16.24120	 0.05330	
C	19.57574	17.00044	 0.09475	
C	20.88051	19.11523	-0.19134	
C	19.61912	18.42067	 0.00320	
C	20.83041	20.59493	-0.14569	
C	19.56549	21.27173	-0.00928	
C	20.72304	23.42209	 0.05664	
C	19.52066	22.68936	 0.06601	
C	20.73303	24.83932	 0.14421	
C	19.48600	25.54753	 0.23431	
C	20.73531	27.65560	 0.30097	
C	19.55058	26.98916	 0.31161	
C	23.17313	14.72084	 0.07706	
C	21.91909	14.08775	 0.22182	
C	23.20523	16.12253	-0.15640	
C	21.99829	16.89736	-0.17200	
C	22.02857	18.30627	-0.36639	
C	23.16145	23.39863	-0.04942	
C	21.92088	22.70164	-0.04961	
C	23.17044	24.79713	 0.04680	
C	21.95536	25.52660	 0.13622	
C	23.22784	27.59579	 0.20448	
C	21.99957	26.96081	 0.21385	
C	25.62284	14.63051	 0.16124	
C	24.39065	13.99905	 0.20162	
C	25.66385	16.04688	-0.05564	
C	24.46255	16.75913	-0.25738	
C	25.71010	18.81902	-0.52204	
C	24.50507	18.14272	-0.53280	
C	25.52815	23.23325	-0.14608	
C	25.60880	24.66715	-0.03015	
C	24.42166	25.44365	 0.04193	
C	25.70613	27.49558	 0.14171	
C	24.45598	26.87185	 0.12691	
C	28.06302	14.60745	 0.34797	
C	26.87855	13.94166	 0.34436	
C	28.12786	16.03879	 0.17022	
C	26.89695	16.73985	-0.04921	
C	28.11052	18.88011	-0.13489	
C	26.91318	18.13693	-0.24167	
C	28.07839	20.31338	-0.15345	
C	26.85962	21.01954	-0.34628	
C	28.01699	23.13938	-0.01190	
C	26.76610	22.42191	-0.18671	
C	28.05541	24.56483	 0.05360	
C	26.85536	25.32740	 0.03033	
C	28.16456	27.40793	 0.17101	
C	26.89442	26.75412	 0.10777	
C	29.30785	16.76316	 0.21585	
C	30.51952	18.92107	 0.23102	
C	29.32533	18.17887	 0.09457	
C	30.51819	20.30661	 0.21199	
C	29.27999	21.02343	 0.05638	
C	30.49473	23.14657	 0.21620	
C	29.25284	22.43795	 0.07963	
C	30.49509	24.53124	 0.23409	
C	29.29775	25.25462	 0.15659	
C	29.31611	26.68476	 0.19584	
C	31.73639	21.05465	 0.35127	
C	31.72221	22.41004	 0.34244	
H	28.99961	14.06500	 0.49880	
H	30.25402	16.24263	 0.38393	
H	31.46340	18.38917	 0.37361	
H	32.67318	20.50341	 0.46101	
H	32.64978	22.97860	 0.44304	
H	31.44107	25.07029	 0.32521	
H	30.28541	27.18477	 0.25685	
H	28.18777	28.49939	 0.21220	
H	25.76389	28.58541	 0.20145	
H	23.27260	28.68613	 0.26538	
H	20.75158	28.74684	 0.36026	
H	18.61065	27.54269	 0.37960	
H	17.35166	25.35709	 0.31878	
H	16.14290	23.17678	 0.28529	
H	14.95640	21.06318	 0.32578	
H	14.99018	18.58626	 0.37069	
H	16.19468	16.50234	 0.40995	
H	17.35129	14.38261	 0.50203	
H	19.45247	13.07383	 0.48451	
H	21.88305	13.00555	 0.36962	
H	24.34202	12.92047	 0.37161	
H	26.85439	12.85931	 0.49330	
H	23.18649	18.80006	-1.91448	
H	25.83770	20.29284	-1.89032	
103
charge=2, mult=1, Total Energy=-3143.01340 Ha
N	23.25945	18.96600	-0.17186	
N	22.04168	21.27894	 0.22485	
N	25.56544	20.30429	 0.08051	
N	24.40224	22.72451	-0.24250	
C	15.92359	19.16509	 0.39589	
C	15.92985	20.52121	 0.29337	
C	18.30325	14.84947	 0.43007	
C	18.30970	16.28684	 0.40263	
C	17.13263	17.01883	 0.46128	
C	18.38547	19.11375	 0.29709	
C	17.14524	18.42020	 0.39206	
C	18.39629	20.53156	 0.19224	
C	17.15915	21.24767	 0.18604	
C	18.34245	23.37213	 0.00273	
C	17.15399	22.64005	 0.08367	
C	18.35215	24.79083	-0.08797	
C	20.72292	14.78391	 0.19344	
C	19.45038	14.13016	 0.32971	
C	20.75197	16.21956	 0.18738	
C	19.56347	16.97672	 0.29407	
C	20.86927	19.09281	 0.18669	
C	19.60777	18.39862	 0.27100	
C	20.89085	20.56439	 0.17153	
C	19.61982	21.24150	 0.10901	
C	20.79532	23.36883	-0.05295	
C	19.58224	22.65652	 0.02241	
C	20.78382	24.78769	-0.12618	
C	19.53425	25.49950	-0.14316	
C	20.75737	27.62200	-0.18616	
C	19.58230	26.94228	-0.19272	
C	23.15948	14.71177	-0.06311	
C	21.90664	14.06733	 0.06665	
C	23.18470	16.12866	-0.08800	
C	21.98716	16.88892	 0.04100	
C	22.01057	18.30079	 0.03574	
C	23.20896	23.36921	-0.13835	
C	22.01293	22.63845	-0.00282	
C	23.21045	24.77611	-0.12506	
C	21.99609	25.49659	-0.13105	
C	23.24309	27.58928	-0.09593	
C	22.02557	26.93414	-0.14036	
C	25.60914	14.64155	-0.18111	
C	24.38600	13.99166	-0.13578	
C	25.64051	16.07671	-0.17581	
C	24.42773	16.80084	-0.16307	
C	25.63857	18.92821	-0.07446	
C	24.46059	18.19653	-0.15460	
C	25.60995	23.28771	-0.05789	
C	25.65430	24.71128	 0.00907	
C	24.45275	25.45577	-0.07098	
C	25.72492	27.52024	 0.07389	
C	24.47638	26.87903	-0.03701	
C	28.05528	14.63020	-0.20411	
C	26.87777	13.95248	-0.21382	
C	28.10486	16.07269	-0.15669	
C	26.85780	16.78551	-0.16026	
C	28.05810	18.92457	-0.01479	
C	26.85615	18.20142	-0.09929	
C	28.00598	20.34345	 0.06034	
C	26.72817	21.03126	 0.07257	
C	28.02761	23.18010	 0.16282	
C	26.76938	22.47832	 0.06295	
C	28.07972	24.60388	 0.20414	
C	26.88916	25.37126	 0.13234	
C	28.19078	27.45192	 0.28297	
C	26.91738	26.80206	 0.16317	
C	29.28428	16.78928	-0.08804	
C	30.48441	18.94106	 0.08453	
C	29.29336	18.20819	-0.00889	
C	30.47366	20.32920	 0.16442	
C	29.23186	21.04969	 0.14308	
C	30.49469	23.16249	 0.31952	
C	29.24934	22.46812	 0.21559	
C	30.51230	24.55652	 0.37538	
C	29.32799	25.28933	 0.31521	
C	29.33742	26.72558	 0.35663	
C	31.70520	21.05671	 0.27384	
C	31.71529	22.41153	 0.35284	
H	29.00284	14.08582	-0.21889	
H	30.24069	16.26055	-0.08177	
H	31.44058	18.41195	 0.09758	
H	32.63748	20.48735	 0.29312	
H	32.65686	22.95945	 0.43621	
H	31.46793	25.07938	 0.45760	
H	30.30395	27.22724	 0.44630	
H	28.21839	28.54389	 0.31067	
H	25.75987	28.61260	 0.09970	
H	23.26713	28.68201	-0.09063	
H	20.76372	28.71464	-0.21067	
H	18.63346	27.48378	-0.22181	
H	17.39722	25.32151	-0.09867	
H	16.19794	23.16937	 0.07286	
H	14.99491	21.08638	 0.29131	
H	14.98244	18.61588	 0.47442	
H	16.17570	16.49757	 0.54043	
H	17.33917	14.34451	 0.52601	
H	19.42786	13.03783	 0.34369	
H	21.87166	12.97482	 0.07864	
H	24.35438	12.89931	-0.12979	
H	26.87107	12.85979	-0.23661	
H	23.20372	19.48362	-1.06558	
H	24.39053	21.72189	-0.43599	
Ru	23.64511	20.38393	 1.20306	
101
charge=2, mult=1, Total Energy=-3141.88205 Ha
N	23.33602	18.85524	 0.16288	
N	21.91958	21.37852	 0.16407	
N	25.71186	20.18965	 0.15617	
N	24.29538	22.71289	 0.15752	
C	15.90703	19.15404	 0.08021	
C	15.87723	20.51254	 0.08660	
C	18.30949	14.87784	 0.06857	
C	18.33442	16.31109	 0.08607	
C	17.14400	17.03597	 0.07912	
C	18.38249	19.14264	 0.11307	
C	17.14419	18.42976	 0.09149	
C	18.34190	20.55722	 0.12026	
C	17.09230	21.26981	 0.10494	
C	18.25945	23.41840	 0.11962	
C	17.07233	22.66401	 0.10551	
C	18.28348	24.83704	 0.11315	
C	20.73313	14.78936	 0.09261	
C	19.45424	14.14589	 0.07162	
C	20.77435	16.22711	 0.11290	
C	19.58744	16.99777	 0.10889	
C	20.88686	19.13889	 0.14441	
C	19.63675	18.43636	 0.12387	
C	20.81805	20.60164	 0.15163	
C	19.55199	21.28410	 0.13839	
C	20.69928	23.44612	 0.14856	
C	19.50227	22.70438	 0.13769	
C	20.71439	24.86137	 0.13671	
C	19.47406	25.56735	 0.11980	
C	20.72603	27.67632	 0.10269	
C	19.53660	27.00773	 0.10616	
C	23.17508	14.66858	 0.10640	
C	21.91339	14.04700	 0.09083	
C	23.21154	16.10131	 0.12918	
C	22.02440	16.88261	 0.13286	
C	22.09984	18.31893	 0.14951	
C	23.16085	23.42945	 0.15799	
C	21.89772	22.71994	 0.16130	
C	23.16348	24.83051	 0.14082	
C	21.94666	25.55375	 0.13321	
C	23.23167	27.61681	 0.09663	
C	21.98868	26.98017	 0.11205	
C	25.64225	14.58797	 0.09947	
C	24.39918	13.95130	 0.09543	
C	25.68446	16.01439	 0.12090	
C	24.46774	16.73762	 0.13916	
C	25.73366	18.84821	 0.15153	
C	24.47054	18.13867	 0.15679	
C	25.53143	23.24924	 0.13600	
C	25.60670	24.68553	 0.11710	
C	24.41957	25.46680	 0.12123	
C	25.71733	27.52109	 0.07171	
C	24.45581	26.89951	 0.09745	
C	28.09413	14.56052	 0.06936	
C	26.90476	13.89187	 0.07743	
C	28.15676	16.00089	 0.08339	
C	26.91667	16.70682	 0.11314	
C	28.12876	18.86379	 0.10478	
C	26.93192	18.12204	 0.12658	
C	28.07910	20.28407	 0.10719	
C	26.81324	20.96656	 0.13271	
C	27.99419	23.13179	 0.09276	
C	26.74433	22.42930	 0.12397	
C	28.04338	24.57036	 0.07600	
C	26.85655	25.34101	 0.08764	
C	28.17624	27.42222	 0.03474	
C	26.89757	26.77874	 0.06549	
C	29.34719	16.73120	 0.06584	
C	30.55827	18.90417	 0.04973	
C	29.37131	18.14981	 0.07385	
C	30.53834	20.29835	 0.05117	
C	29.28897	21.01093	 0.07832	
C	30.48637	23.13837	 0.04039	
C	29.24830	22.42550	 0.07204	
C	30.48648	24.53215	 0.02790	
C	29.29617	25.25704	 0.04329	
C	29.32095	26.69027	 0.02432	
C	31.75323	21.05560	 0.02339	
C	31.72338	22.41410	 0.01864	
H	29.03339	14.00229	 0.05015	
H	30.29971	16.19554	 0.04245	
H	31.52060	18.38719	 0.02733	
H	32.70300	20.51623	 0.00512	
H	32.65134	22.99037	-0.00322	
H	31.43856	25.06742	 0.00362	
H	30.29493	27.18414	 0.00007	
H	28.20961	28.51409	 0.01902	
H	25.77661	28.61220	 0.05343	
H	23.27007	28.70919	 0.07919	
H	20.73782	28.76910	 0.09017	
H	18.59723	27.56602	 0.09646	
H	17.33081	25.37274	 0.09946	
H	16.10983	23.18100	 0.09245	
H	14.92735	21.05195	 0.07668	
H	14.97893	18.57779	 0.06535	
H	16.19180	16.50065	 0.06223	
H	17.33534	14.38398	 0.05167	
H	19.42075	13.05401	 0.05715	
H	21.85398	12.95588	 0.07374	
H	24.36066	12.85892	 0.07826	
H	26.89289	12.79911	 0.06449	
Ru	23.81575	20.78408	 0.16488	
103
charge=2, mult=3, Total Energy=-3143.06070 Ha
N	23.33276	18.93543	-0.21941	
N	21.97607	21.34871	-0.04150	
N	25.67204	20.25044	-0.22350	
N	24.31361	22.66464	-0.05126	
C	15.91360	19.17622	-0.01220	
C	15.89888	20.53129	 0.07810	
C	18.31701	14.89665	-0.01313	
C	18.33375	16.32909	-0.05300	
C	17.14253	17.05152	-0.07827	
C	18.38793	19.15145	-0.01932	
C	17.14578	18.44460	-0.04476	
C	18.36728	20.56211	 0.07050	
C	17.12197	21.27480	 0.13627	
C	18.30347	23.40278	 0.31271	
C	17.11135	22.66167	 0.25725	
C	18.32559	24.81703	 0.43337	
C	20.74019	14.83643	 0.09938	
C	19.46739	14.17962	 0.06901	
C	20.78031	16.26994	 0.01937	
C	19.58443	17.02130	-0.04217	
C	20.88563	19.15259	-0.09064	
C	19.63165	18.44881	-0.05688	
C	20.84683	20.59581	-0.01574	
C	19.58521	21.27705	 0.10434	
C	20.74358	23.41638	 0.25925	
C	19.54006	22.69031	 0.22876	
C	20.75404	24.82653	 0.37058	
C	19.51394	25.53544	 0.46159	
C	20.76108	27.64096	 0.54793	
C	19.57534	26.97326	 0.55939	
C	23.17437	14.73656	 0.22853	
C	21.91959	14.10549	 0.21158	
C	23.21109	16.15984	 0.10105	
C	22.02682	16.93627	 0.00644	
C	22.10118	18.36845	-0.11051	
C	23.18163	23.39242	 0.11625	
C	21.94328	22.69482	 0.12311	
C	23.19041	24.79315	 0.24218	
C	21.98132	25.51757	 0.36052	
C	23.25105	27.58846	 0.38857	
C	22.02052	26.94624	 0.43854	
C	25.62449	14.66200	 0.37603	
C	24.39247	14.02133	 0.36630	
C	25.66628	16.08513	 0.22734	
C	24.45850	16.80767	 0.08567	
C	25.70622	18.90034	-0.08594	
C	24.46847	18.20424	-0.08495	
C	25.54491	23.23742	-0.03514	
C	25.61924	24.67006	 0.07058	
C	24.43573	25.44430	 0.19449	
C	25.72207	27.50486	 0.19014	
C	24.46997	26.87175	 0.26256	
C	28.06755	14.63827	 0.52736	
C	26.88152	13.97121	 0.52721	
C	28.13084	16.07127	 0.37657	
C	26.89357	16.77533	 0.22712	
C	28.10589	18.91173	 0.10093	
C	26.90433	18.18270	 0.08482	
C	28.05863	20.32675	 0.00312	
C	26.79678	21.00744	-0.11876	
C	28.01106	23.15892	-0.07932	
C	26.75780	22.45353	-0.10755	
C	28.05724	24.58689	-0.05721	
C	26.86280	25.33891	 0.02404	
C	28.17207	27.43114	 0.00262	
C	26.90109	26.77382	 0.07207	
C	29.31843	16.79094	 0.36936	
C	30.53155	18.94792	 0.22210	
C	29.34056	18.20343	 0.23274	
C	30.52050	20.33522	 0.10833	
C	29.27534	21.04557	 0.01812	
C	30.49676	23.16555	-0.06345	
C	29.25517	22.45719	-0.05360	
C	30.49887	24.55834	-0.10593	
C	29.30697	25.27999	-0.08855	
C	29.32216	26.71310	-0.07632	
C	31.74334	21.08101	 0.08462	
C	31.72914	22.43590	-0.00732	
H	29.00585	14.09076	 0.64546	
H	30.26882	16.26246	 0.47792	
H	31.48890	18.42789	 0.30734	
H	32.68612	20.53227	 0.14335	
H	32.66218	23.00392	-0.02412	
H	31.45090	25.09394	-0.12352	
H	30.29069	27.21634	-0.11935	
H	28.19332	28.52322	 0.02288	
H	25.77354	28.59579	 0.23008	
H	23.29110	28.67944	 0.43990	
H	20.77829	28.73159	 0.61459	
H	18.63522	27.52514	 0.63522	
H	17.37347	25.34990	 0.49549	
H	16.15315	23.18447	 0.30954	
H	14.95572	21.08137	 0.11363	
H	14.98024	18.60960	-0.04870	
H	16.19024	16.51641	-0.09482	
H	17.34750	14.39387	-0.03325	
H	19.44546	13.08844	 0.11651	
H	21.86614	13.01684	 0.29095	
H	24.34950	12.93454	 0.47321	
H	26.86161	12.88505	 0.64557	
H	23.52733	20.56971	-3.29779	
H	24.09954	21.08165	-3.29787	
Ru	23.80629	20.83203	-0.74724	
103
charge=2, mult=3, Total Energy=-3142.98501 Ha
N	23.27453	18.83653	-0.34539	
N	22.09971	21.28180	-0.07178	
N	25.53388	20.28852	-0.29396	
N	24.41328	22.69549	 0.55907	
C	15.94238	19.17004	-0.40709	
C	15.95622	20.52753	-0.36920	
C	18.28570	14.86974	 0.04562	
C	18.31338	16.29621	-0.10059	
C	17.13364	17.02728	-0.25364	
C	18.41052	19.11532	-0.23693	
C	17.15743	18.41888	-0.30908	
C	18.42783	20.52480	-0.18839	
C	17.18755	21.24879	-0.22892	
C	18.38083	23.34994	 0.07127	
C	17.18316	22.63034	-0.10998	
C	18.37845	24.74833	 0.23693	
C	20.70438	14.79350	 0.26706	
C	19.42450	14.14846	 0.23396	
C	20.74858	16.21538	 0.09862	
C	19.56999	16.97865	-0.07033	
C	20.89387	19.09596	-0.18552	
C	19.63456	18.40123	-0.17163	
C	20.92756	20.53666	-0.11845	
C	19.66170	21.22528	-0.06593	
C	20.81924	23.33593	 0.28746	
C	19.61653	22.63197	 0.08926	
C	20.80110	24.74967	 0.43943	
C	19.56646	25.46303	 0.41184	
C	20.77449	27.57721	 0.60917	
C	19.59543	26.89174	 0.52615	
C	23.14867	14.70618	 0.43282	
C	21.88734	14.07376	 0.44408	
C	23.18161	16.11845	 0.22823	
C	21.99446	16.87026	 0.07647	
C	22.07366	18.27843	-0.15126	
C	23.22532	23.34138	 0.49301	
C	22.03310	22.61054	 0.26201	
C	23.22602	24.74589	 0.52741	
C	22.01236	25.46305	 0.53330	
C	23.26282	27.55564	 0.58062	
C	22.03088	26.88916	 0.58858	
C	25.60213	14.66823	 0.55312	
C	24.37407	14.01062	 0.59775	
C	25.62850	16.08471	 0.34138	
C	24.41777	16.78601	 0.18034	
C	25.61393	18.91767	-0.11852	
C	24.41531	18.16739	-0.09158	
C	25.60481	23.26235	 0.28415	
C	25.65290	24.68637	 0.29652	
C	24.46238	25.42677	 0.47318	
C	25.73367	27.50348	 0.35253	
C	24.48483	26.85296	 0.48698	
C	28.04366	14.68150	 0.59842	
C	26.86838	13.99846	 0.69004	
C	28.08137	16.10343	 0.37037	
C	26.83699	16.79990	 0.25727	
C	28.02712	18.92809	-0.02822	
C	26.82234	18.20913	 0.05045	
C	27.96999	20.33940	-0.14422	
C	26.69635	21.02436	-0.16323	
C	27.99344	23.17209	-0.12770	
C	26.73979	22.46630	-0.01507	
C	28.05258	24.59557	-0.07664	
C	26.87849	25.35608	 0.11868	
C	28.17913	27.44484	 0.00432	
C	26.91246	26.78963	 0.16407	
C	29.26552	16.81868	 0.24456	
C	30.45721	18.95030	-0.09501	
C	29.26625	18.22021	 0.04034	
C	30.44146	20.33392	-0.23570	
C	29.19931	21.04982	-0.21747	
C	30.45635	23.16230	-0.38265	
C	29.21202	22.46402	-0.26482	
C	30.47436	24.55917	-0.38219	
C	29.29941	25.28680	-0.22038	
C	29.31555	26.72230	-0.17931	
C	31.66851	21.06007	-0.37872	
C	31.67461	22.41621	-0.46383	
H	28.99479	14.15246	 0.69551	
H	30.22331	16.29697	 0.31041	
H	31.41433	18.42316	-0.08015	
H	32.60126	20.49225	-0.41099	
H	32.61274	22.96584	-0.56893	
H	31.42652	25.08461	-0.48364	
H	30.27833	27.22491	-0.29730	
H	28.20887	28.53646	 0.03616	
H	25.76734	28.59580	 0.37410	
H	23.28028	28.64819	 0.60532	
H	20.77625	28.66779	 0.67363	
H	18.64482	27.43004	 0.52255	
H	17.42584	25.28296	 0.21343	
H	16.23422	23.17145	-0.13744	
H	15.02791	21.10046	-0.42584	
H	15.00151	18.62190	-0.49412	
H	16.17624	16.50322	-0.29708	
H	17.31405	14.37145	 0.01464	
H	19.38304	13.06364	 0.35684	
H	21.83436	12.99112	 0.58553	
H	24.34924	12.92962	 0.75677	
H	26.87061	12.91931	 0.86188	
H	24.00236	22.05285	-1.98489	
H	24.37659	21.67749	 0.63218	
Ru	23.66315	20.62990	-1.22466	
103
charge=2, mult=3, Total Energy=-3143.04986 Ha
N	23.33616	18.89886	-0.04354	
N	21.93232	21.35512	-0.25908	
N	25.69195	20.20660	-0.18301	
N	24.31525	22.73188	-0.70402	
C	15.91785	19.15759	 0.21827	
C	15.89790	20.51738	 0.23079	
C	18.31038	14.87615	 0.22242	
C	18.32835	16.31142	 0.17195	
C	17.14256	17.03109	 0.18733	
C	18.38777	19.13638	 0.09374	
C	17.14999	18.43037	 0.16233	
C	18.35975	20.55724	 0.08500	
C	17.11580	21.26679	 0.17306	
C	18.28409	23.41336	 0.14973	
C	17.09925	22.66145	 0.21069	
C	18.29857	24.83662	 0.22251	
C	20.73521	14.80578	 0.19309	
C	19.45738	14.15337	 0.23336	
C	20.77497	16.24421	 0.12634	
C	19.58446	17.00432	 0.11504	
C	20.88588	19.13983	-0.02575	
C	19.63038	18.43455	 0.05697	
C	20.82820	20.59654	-0.10781	
C	19.56419	21.27921	-0.00791	
C	20.70700	23.44852	-0.07760	
C	19.51608	22.70490	 0.01584	
C	20.71756	24.85747	 0.01559	
C	19.47778	25.56283	 0.17510	
C	20.73453	27.66638	 0.27679	
C	19.54753	27.00134	 0.28909	
C	23.17493	14.70016	 0.18565	
C	21.91182	14.06950	 0.22099	
C	23.20923	16.12735	 0.11373	
C	22.02493	16.90768	 0.08179	
C	22.09331	18.34301	 0.00010	
C	23.10583	23.44415	-0.37054	
C	21.91277	22.73512	-0.25261	
C	23.15074	24.82380	-0.18911	
C	21.94680	25.55002	-0.01282	
C	23.23319	27.59982	 0.16008	
C	21.99552	26.97358	 0.13956	
C	25.63905	14.61453	 0.17771	
C	24.38959	13.97917	 0.21624	
C	25.67810	16.03649	 0.09961	
C	24.46337	16.76518	 0.06994	
C	25.72179	18.85320	-0.08070	
C	24.47331	18.16062	-0.01599	
C	25.58836	23.26571	-0.28118	
C	25.62074	24.67611	-0.12285	
C	24.41663	25.45960	-0.12129	
C	25.71279	27.49097	 0.18899	
C	24.45096	26.86471	 0.06404	
C	28.08647	14.58143	 0.18510	
C	26.89194	13.91428	 0.21487	
C	28.14467	16.01430	 0.11141	
C	26.91094	16.72255	 0.06123	
C	28.11610	18.87752	-0.02878	
C	26.92111	18.13767	-0.02226	
C	28.06467	20.29806	-0.07093	
C	26.80156	20.97409	-0.16059	
C	28.00990	23.14758	-0.01302	
C	26.74574	22.45204	-0.16594	
C	28.05185	24.56833	 0.08079	
C	26.86008	25.33068	 0.05890	
C	28.16691	27.41084	 0.32343	
C	26.89436	26.76150	 0.18863	
C	29.34061	16.74806	 0.09596	
C	30.54280	18.91653	 0.06514	
C	29.35468	18.16411	 0.03906	
C	30.52359	20.31406	 0.05755	
C	29.28067	21.02315	-0.00257	
C	30.48872	23.14456	 0.14728	
C	29.24930	22.43899	 0.03929	
C	30.49109	24.53980	 0.23157	
C	29.30466	25.25999	 0.21299	
C	29.31693	26.69008	 0.32913	
C	31.74253	21.05881	 0.13253	
C	31.72079	22.41793	 0.17818	
H	29.02513	14.02337	 0.21881	
H	30.29437	16.21659	 0.14015	
H	31.50392	18.39890	 0.11281	
H	32.68698	20.51102	 0.16453	
H	32.65033	22.98762	 0.24668	
H	31.44207	25.06937	 0.32303	
H	30.28501	27.18597	 0.42978	
H	28.18703	28.49886	 0.41942	
H	25.75857	28.57645	 0.30919	
H	23.28885	28.68398	 0.28559	
H	20.75354	28.75442	 0.37789	
H	18.61141	27.55462	 0.39888	
H	17.34600	25.36052	 0.33493	
H	16.13988	23.17817	 0.29465	
H	14.95279	21.06265	 0.28558	
H	14.98724	18.58703	 0.26164	
H	16.18910	16.50025	 0.23271	
H	17.33856	14.37867	 0.25712	
H	19.43344	13.06209	 0.27626	
H	21.85958	12.97912	 0.27311	
H	24.34855	12.88823	 0.27299	
H	26.87646	12.82320	 0.27165	
H	23.81088	20.49649	-1.81990	
H	24.36988	22.68937	-1.73394	
Ru	23.79891	20.77804	-0.29276	
103
charge=2, mult=3, Total Energy=-3143.03796 Ha
Ru	23.81046	20.79283	-0.50439	
N	23.28477	18.82594	-0.86239	
N	21.93812	21.35743	-0.17533	
N	25.76327	20.21725	-0.84247	
N	24.30002	22.68317	-0.16892	
C	15.92419	19.15652	 0.31756	
C	15.90289	20.51574	 0.28114	
C	18.32533	14.88160	 0.42296	
C	18.33409	16.31203	 0.29089	
C	17.15198	17.03180	 0.33650	
C	18.38766	19.13127	 0.11367	
C	17.15479	18.42950	 0.25147	
C	18.35788	20.55225	 0.08257	
C	17.11962	21.26019	 0.18118	
C	18.28182	23.40787	 0.15566	
C	17.10173	22.66051	 0.20195	
C	18.29929	24.83496	 0.21793	
C	20.74321	14.81193	 0.23073	
C	19.47421	14.16284	 0.40397	
C	20.77436	16.24176	 0.07102	
C	19.58206	17.00287	 0.11990	
C	20.88483	19.11795	-0.17626	
C	19.62362	18.42293	 0.02241	
C	20.83230	20.59824	-0.14009	
C	19.56772	21.27470	-0.00659	
C	20.71578	23.43520	 0.03744	
C	19.51835	22.69584	 0.05519	
C	20.72535	24.85215	 0.11640	
C	19.47783	25.55865	 0.20170	
C	20.72861	27.66783	 0.25974	
C	19.54343	27.00120	 0.27012	
C	23.17796	14.71487	 0.06478	
C	21.92386	14.08610	 0.22628	
C	23.21001	16.11640	-0.16726	
C	22.00355	16.89549	-0.16332	
C	22.03216	18.30457	-0.35004	
C	23.14961	23.41284	-0.06569	
C	21.91479	22.71896	-0.06480	
C	23.16278	24.81002	 0.02700	
C	21.94816	25.53970	 0.10831	
C	23.22523	27.60391	 0.17853	
C	21.99419	26.97334	 0.18167	
C	25.62964	14.61599	 0.11855	
C	24.39589	13.98872	 0.17213	
C	25.67216	16.03248	-0.09774	
C	24.46918	16.74651	-0.28674	
C	25.71573	18.80434	-0.53757	
C	24.51492	18.13052	-0.54649	
C	25.52423	23.23332	-0.14326	
C	25.60511	24.66659	-0.02834	
C	24.41729	25.44867	 0.03078	
C	25.70554	27.49619	 0.13857	
C	24.45293	26.87623	 0.11310	
C	28.07171	14.59258	 0.29499	
C	26.88698	13.92671	 0.29197	
C	28.13705	16.02544	 0.12624	
C	26.90517	16.72536	-0.09200	
C	28.11352	18.87266	-0.14831	
C	26.92084	18.12460	-0.27287	
C	28.07698	20.30785	-0.14709	
C	26.85900	21.01565	-0.33355	
C	28.01267	23.13673	 0.00561	
C	26.76149	22.41971	-0.17453	
C	28.05138	24.56160	 0.07324	
C	26.85238	25.32515	 0.04126	
C	28.16241	27.40508	 0.19085	
C	26.89225	26.75227	 0.11686	
C	29.31435	16.75321	 0.18388	
C	30.51863	18.91616	 0.23293	
C	29.32820	18.17148	 0.07958	
C	30.51432	20.30239	 0.22827	
C	29.27639	21.01899	 0.07230	
C	30.48839	23.14198	 0.25151	
C	29.24740	22.43388	 0.10354	
C	30.48951	24.52693	 0.27301	
C	29.29379	25.25083	 0.18668	
C	29.31293	26.68097	 0.22631	
C	31.73056	21.05013	 0.38261	
C	31.71508	22.40564	 0.38345	
H	29.00822	14.04880	 0.44158	
H	30.26152	16.23439	 0.35146	
H	31.46337	18.38598	 0.37661	
H	32.66697	20.49891	 0.49543	
H	32.64135	22.97424	 0.49503	
H	31.43518	25.06495	 0.37259	
H	30.28212	27.18003	 0.29576	
H	28.18602	28.49653	 0.23141	
H	25.76590	28.58597	 0.19708	
H	23.27354	28.69424	 0.23668	
H	20.74363	28.75939	 0.31336	
H	18.60387	27.55605	 0.33219	
H	17.34394	25.36101	 0.28807	
H	16.14093	23.17571	 0.27709	
H	14.95974	21.06363	 0.34182	
H	14.99607	18.58721	 0.40741	
H	16.20242	16.50478	 0.45524	
H	17.35958	14.38738	 0.55207	
H	19.45940	13.07662	 0.51919	
H	21.88635	13.00404	 0.37503	
H	24.34533	12.91023	 0.34206	
H	26.86400	12.84381	 0.43715	
H	23.17807	18.82774	-1.89088	
H	25.81805	20.31337	-1.87080	
103
charge=2, mult=3, Total Energy=-3143.02802 Ha
N	23.24454	19.03647	 0.20613	
N	21.90005	21.23950	 0.59775	
N	25.67475	20.35055	 0.04172	
N	24.41604	22.63228	 0.25517	
C	15.88082	19.14415	-0.22775	
C	15.88640	20.50502	-0.27624	
C	18.28254	14.83695	 0.14533	
C	18.27336	16.27329	 0.09635	
C	17.09104	16.99523	-0.02087	
C	18.32951	19.10147	 0.01150	
C	17.09550	18.39812	-0.07824	
C	18.33558	20.52205	-0.04208	
C	17.11075	21.24365	-0.17490	
C	18.31866	23.37050	-0.05015	
C	17.12733	22.64097	-0.18531	
C	18.35004	24.79076	-0.05350	
C	20.71507	14.80983	 0.25754	
C	19.44434	14.13820	 0.22725	
C	20.73202	16.24373	 0.23292	
C	19.52328	16.97410	 0.16144	
C	20.80022	19.09156	 0.23960	
C	19.55010	18.39184	 0.14103	
C	20.78331	20.54628	 0.29608	
C	19.54911	21.23344	 0.08271	
C	20.77103	23.34418	 0.21066	
C	19.54477	22.64864	 0.09213	
C	20.77972	24.75881	 0.16276	
C	19.54052	25.48274	 0.04903	
C	20.78370	27.58507	 0.13273	
C	19.60214	26.92435	 0.05004	
C	23.16531	14.76913	 0.26207	
C	21.91419	14.11063	 0.28432	
C	23.18883	16.18779	 0.23566	
C	21.97413	16.92773	 0.23917	
C	21.98690	18.33931	 0.22922	
C	23.21292	23.28704	 0.32836	
C	21.97315	22.60188	 0.38981	
C	23.21708	24.70565	 0.27745	
C	22.00646	25.44233	 0.23150	
C	23.25650	27.53393	 0.23444	
C	22.04039	26.88020	 0.20791	
C	25.60635	14.70060	 0.17258	
C	24.38838	14.04778	 0.24150	
C	25.63971	16.13678	 0.13698	
C	24.42936	16.87830	 0.18293	
C	25.66988	18.99062	 0.05340	
C	24.46070	18.28243	 0.14394	
C	25.62977	23.23880	 0.18037	
C	25.67266	24.66431	 0.20832	
C	24.45996	25.39471	 0.25076	
C	25.72941	27.47620	 0.22259	
C	24.48402	26.82021	 0.24374	
C	28.04812	14.65430	 0.03691	
C	26.86459	13.99532	 0.12270	
C	28.10942	16.09459	-0.00627	
C	26.86838	16.82101	 0.04570	
C	28.10294	18.93305	-0.06352	
C	26.88003	18.23366	 0.00651	
C	28.09086	20.34810	-0.05695	
C	26.82610	21.03068	 0.01382	
C	28.07656	23.18176	 0.02048	
C	26.82506	22.47625	 0.06691	
C	28.11628	24.60164	 0.06821	
C	26.90949	25.34166	 0.15442	
C	28.19920	27.44143	 0.13390	
C	26.92919	26.77333	 0.17641	
C	29.30148	16.79067	-0.09282	
C	30.53370	18.93876	-0.18287	
C	29.33507	18.20988	-0.11810	
C	30.54416	20.33371	-0.17549	
C	29.30941	21.05626	-0.10311	
C	30.54738	23.18177	-0.11319	
C	29.30754	22.47748	-0.06886	
C	30.55399	24.57947	-0.06950	
C	29.36341	25.29932	 0.01995	
C	29.35810	26.73558	 0.06169	
C	31.77118	21.07497	-0.22810	
C	31.76999	22.43450	-0.19853	
H	28.98827	14.09836	-0.00232	
H	30.24530	16.24106	-0.13502	
H	31.48316	18.39922	-0.23124	
H	32.71036	20.51969	-0.28889	
H	32.71007	22.99046	-0.23597	
H	31.50594	25.11458	-0.10564	
H	30.31991	27.25316	 0.02757	
H	28.21188	28.53387	 0.15685	
H	25.75109	28.56916	 0.22796	
H	23.28362	28.62648	 0.22145	
H	20.80839	28.67772	 0.12857	
H	18.66238	27.47767	-0.02056	
H	17.40940	25.33866	-0.14675	
H	16.18402	23.18186	-0.29637	
H	14.95228	21.06122	-0.38511	
H	14.94139	18.59103	-0.30113	
H	16.13904	16.46198	-0.07968	
H	17.32311	14.31550	 0.10826	
H	19.43662	13.04595	 0.25671	
H	21.89410	13.01775	 0.30092	
H	24.35779	12.95579	 0.26494	
H	26.84127	12.90302	 0.15142	
H	23.24199	19.71970	-0.56557	
H	24.50337	21.59640	 0.13697	
Ru	23.12463	20.26898	 1.89727	
101
charge=2, mult=3, Total Energy=-3141.89437 Ha
N	23.34067	18.86099	 0.17605	
N	21.92570	21.37913	 0.17464	
N	25.70586	20.18903	 0.16884	
N	24.29080	22.70709	 0.16541	
C	15.90899	19.15468	 0.08016	
C	15.87949	20.51308	 0.08526	
C	18.31122	14.87948	 0.06729	
C	18.33644	16.31250	 0.08759	
C	17.14609	17.03720	 0.08031	
C	18.38460	19.14338	 0.11702	
C	17.14621	18.43083	 0.09345	
C	18.34453	20.55782	 0.12312	
C	17.09475	21.26989	 0.10448	
C	18.26153	23.41753	 0.11710	
C	17.07425	22.66392	 0.10240	
C	18.28472	24.83702	 0.10728	
C	20.73470	14.79203	 0.09237	
C	19.45616	14.14805	 0.06935	
C	20.77650	16.22965	 0.11642	
C	19.58921	16.99946	 0.11293	
C	20.88912	19.14019	 0.15350	
C	19.63829	18.43732	 0.12997	
C	20.82111	20.60130	 0.16022	
C	19.55510	21.28397	 0.14281	
C	20.69991	23.44779	 0.15078	
C	19.50369	22.70407	 0.13925	
C	20.71416	24.86309	 0.13512	
C	19.47356	25.56891	 0.11431	
C	20.72524	27.67777	 0.09427	
C	19.53570	27.00921	 0.09739	
C	23.17558	14.67138	 0.10584	
C	21.91450	14.04929	 0.08859	
C	23.21230	16.10325	 0.13342	
C	22.02628	16.88601	 0.13900	
C	22.10177	18.32242	 0.15938	
C	23.15488	23.43136	 0.16332	
C	21.89844	22.72570	 0.16757	
C	23.16138	24.83036	 0.14233	
C	21.94507	25.55458	 0.13169	
C	23.23100	27.61534	 0.09163	
C	21.98750	26.98114	 0.10704	
C	25.64339	14.58701	 0.09590	
C	24.39982	13.95278	 0.09148	
C	25.68606	16.01353	 0.12226	
C	24.46988	16.73772	 0.14488	
C	25.73302	18.84243	 0.16132	
C	24.47659	18.13672	 0.16718	
C	25.52956	23.24573	 0.14233	
C	25.60486	24.68210	 0.12008	
C	24.41883	25.46483	 0.12199	
C	25.71624	27.51881	 0.06962	
C	24.45531	26.89671	 0.09526	
C	28.09492	14.55908	 0.06009	
C	26.90547	13.89046	 0.06897	
C	28.15717	15.99935	 0.07826	
C	26.91689	16.70510	 0.11360	
C	28.12734	18.86411	 0.10691	
C	26.93132	18.12037	 0.13099	
C	28.07602	20.28419	 0.11153	
C	26.81024	20.96689	 0.14135	
C	27.99270	23.13081	 0.09756	
C	26.74214	22.42799	 0.13135	
C	28.04165	24.56866	 0.07944	
C	26.85444	25.33846	 0.08996	
C	28.17438	27.42009	 0.03502	
C	26.89603	26.77608	 0.06567	
C	29.34585	16.73124	 0.05936	
C	30.55627	18.90425	 0.04532	
C	29.36917	18.15068	 0.07089	
C	30.53585	20.29826	 0.04944	
C	29.28634	21.01032	 0.08031	
C	30.48436	23.13728	 0.04200	
C	29.24621	22.42474	 0.07521	
C	30.48444	24.53092	 0.02993	
C	29.29419	25.25564	 0.04585	
C	29.31929	26.68866	 0.02584	
C	31.75092	21.05504	 0.02053	
C	31.72140	22.41344	 0.01768	
H	29.03417	14.00106	 0.03688	
H	30.29910	16.19706	 0.03180	
H	31.51838	18.38712	 0.01955	
H	32.70036	20.51521	-0.00018	
H	32.64926	22.98979	-0.00511	
H	31.43648	25.06621	 0.00481	
H	30.29325	27.18250	 0.00147	
H	28.20708	28.51193	 0.01819	
H	25.77535	28.60985	 0.04946	
H	23.27125	28.70762	 0.07180	
H	20.73740	28.77047	 0.07931	
H	18.59629	27.56732	 0.08499	
H	17.33125	25.37125	 0.09061	
H	16.11193	23.18106	 0.08658	
H	14.92991	21.05294	 0.07343	
H	14.98099	18.57834	 0.06445	
H	16.19393	16.50185	 0.06175	
H	17.33712	14.38567	 0.04863	
H	19.42335	13.05621	 0.05237	
H	21.85525	12.95826	 0.06822	
H	24.35943	12.86052	 0.07053	
H	26.89318	12.79778	 0.05266	
Ru	23.81583	20.78408	 0.18057	
