All results from a given calculation for C₆₀ (Buckminsterfullerene)

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-2286.020886
Energy at 298.15K
HF Energy	-2286.020886
Nuclear repulsion energy	8383.606289

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/TZVP

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/TZVP

A	B	C
0.00283	0.00282	0.00282

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.995	3.303	-0.723
C2	-0.995	3.303	0.722
C3	0.380	3.302	1.169
C4	1.229	3.302	-0.000
C5	0.380	3.303	-1.169
C6	0.743	2.576	-2.287
C7	1.972	1.817	-2.286
C8	2.784	1.816	-1.169
C9	2.404	2.576	-0.000
C10	2.784	1.816	1.169
C11	1.972	1.816	2.286
C12	0.743	2.576	2.286
C13	-0.252	1.816	3.009
C14	-1.565	1.817	2.582
C15	-1.945	2.576	1.413
C16	-2.940	1.817	0.691
C17	-3.174	0.587	1.413
C18	-2.325	0.587	2.582
C19	-1.737	-0.587	3.009
C20	-0.363	-0.587	3.456
C21	0.363	0.587	3.455
C22	1.738	0.587	3.009
C23	2.325	-0.588	2.582
C24	3.174	-0.588	1.413
C25	3.398	0.587	0.723
C26	3.398	0.587	-0.722
C27	3.174	-0.587	-1.413
C28	2.325	-0.587	-2.582
C29	1.737	0.587	-3.009
C30	0.363	0.587	-3.456
C31	-0.363	-0.587	-3.455
C32	0.252	-1.816	-3.009
C33	1.565	-1.817	-2.582
C34	1.945	-2.576	-1.413
C35	2.940	-1.817	-0.691
C36	2.939	-1.817	0.690
C37	1.945	-2.577	1.413
C38	1.565	-1.817	2.582
C39	0.251	-1.817	3.009
C40	-0.743	-2.576	2.287
C41	-1.972	-1.817	2.286
C42	-2.784	-1.816	1.169
C43	-3.398	-0.587	0.722
C44	-3.398	-0.587	-0.723
C45	-2.784	-1.816	-1.169
C46	-2.404	-2.576	0.000
C47	-1.229	-3.302	0.000
C48	-0.380	-3.303	1.169
C49	0.995	-3.303	0.723
C50	0.995	-3.303	-0.722
C51	-0.380	-3.302	-1.169
C52	-0.743	-2.576	-2.286
C53	-1.972	-1.816	-2.286
C54	-1.738	-0.587	-3.009
C55	-2.325	0.588	-2.582
C56	-3.174	0.588	-1.413
C57	-2.939	1.817	-0.690
C58	-1.945	2.577	-1.413
C59	-1.565	1.817	-2.582
C60	-0.251	1.817	-3.009

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	C17	C18	C19	C20	C21	C22	C23	C24	C25	C26	C27	C28	C29	C30	C31	C32	C33	C34	C35	C36	C37	C38	C39	C40	C41	C42	C43	C44	C45	C46	C47	C48	C49	C50	C51	C52	C53	C54	C55	C56	C57	C58	C59	C60
C1		1.4451	2.3382	2.3382	1.4451	2.4479	3.6681	4.0847	3.5497	4.4794	4.4794	3.5497	4.0847	3.6681	2.4479	2.8266	4.0849	4.4792	5.4414	5.7439	5.1648	5.3633	6.0892	6.0892	5.3633	5.1648	5.7439	5.4414	4.4792	4.0849	4.7958	5.7433	6.0181	6.6095	6.4568	6.6096	6.9118	6.6096	6.4568	6.6095	6.0181	5.7433	4.7958	4.5728	5.4413	6.0886	6.6489	6.8987	7.0488	6.8987	6.6489	6.0886	5.4413	4.5728	3.5495	3.5495	2.4478	1.3811	2.4478	2.8266
C2	1.4451		1.4451	2.3381	2.3382	3.5496	4.4789	4.4791	3.5496	4.0848	3.6683	2.4479	2.8264	2.4477	1.3811	2.4478	3.5496	3.5495	4.5729	4.7961	4.0850	4.4796	5.4418	5.7439	5.1647	5.3629	6.0888	6.0884	5.3625	5.1644	5.7431	6.4558	6.6088	6.9112	6.6094	6.4566	6.6095	6.0183	5.7437	6.0888	5.4412	5.4409	4.5727	4.7955	5.7431	6.0882	6.6485	6.6489	6.8987	7.0481	6.8979	6.6086	6.0176	5.4409	4.4788	4.0842	2.8259	2.4476	3.6679	4.0847
C3	2.3382	1.4451		1.4449	2.3381	3.5494	4.0841	3.6678	2.4476	2.8262	2.4479	1.3811	2.4477	2.8259	2.4477	3.6679	4.4789	4.0842	4.7955	4.5729	3.5497	3.5498	4.5731	4.7960	4.0846	4.4790	5.4412	5.7429	5.1639	5.3625	6.0881	6.6083	6.4557	6.6088	6.0180	5.7435	6.0887	5.4414	5.4413	6.0884	5.7430	6.0173	5.4409	5.7429	6.4556	6.6083	6.8976	6.6485	6.6489	6.8979	7.0473	6.9103	6.6084	6.0880	5.3623	5.1639	4.0842	3.5494	4.4788	4.4790
C4	2.3382	2.3381	1.4449		1.4451	2.4477	2.8259	2.4477	1.3811	2.4479	2.8262	2.4476	3.6678	4.0841	3.5494	4.4790	5.3625	5.1639	5.7429	5.4412	4.4790	4.0846	4.7960	4.5731	3.5498	3.5497	4.5729	4.7955	4.0842	4.4789	5.4409	6.0173	5.7430	6.0884	5.4413	5.4414	6.0887	5.7435	6.0180	6.6088	6.4557	6.6083	6.0881	6.0880	6.6084	6.9103	7.0473	6.8979	6.6489	6.6485	6.8976	6.6083	6.4556	5.7429	5.1639	5.3623	4.4788	3.5494	4.0842	3.6679
C5	1.4451	2.3382	2.3381	1.4451		1.3811	2.4477	2.8264	2.4479	3.6683	4.0848	3.5496	4.4791	4.4789	3.5496	4.0847	5.1644	5.3625	6.0884	6.0888	5.3629	5.1647	5.7439	5.4418	4.4796	4.0849	4.7961	4.5729	3.5495	3.5496	4.5727	5.4409	5.4412	6.0888	5.7437	6.0183	6.6095	6.4566	6.6094	6.9112	6.6088	6.4558	5.7431	5.4409	6.0176	6.6086	6.8979	7.0481	6.8987	6.6489	6.6485	6.0882	5.7431	4.7955	4.0842	4.4788	3.6679	2.4476	2.8259	2.4478
C6	2.4479	3.5496	3.5494	2.4477	1.3811		1.4450	2.4479	2.8261	4.0846	4.7957	4.5726	5.4410	5.4409	4.5727	4.7959	5.7433	6.0882	6.6482	6.6486	6.0885	5.7434	6.0182	5.4415	4.4794	3.6683	4.0847	3.5495	2.3381	2.3381	3.5494	4.4787	4.4790	5.3628	5.1645	5.7435	6.4565	6.6091	6.8981	7.0476	6.8976	6.6084	6.0176	5.4408	5.7429	6.4557	6.6088	6.9112	6.6095	6.0888	6.0884	5.3623	5.1640	4.0843	3.6677	4.4788	4.0845	2.8261	2.4474	1.4449
C7	3.6681	4.4789	4.0841	2.8259	2.4477	1.4450		1.3811	2.4475	3.5493	4.5725	4.7951	5.7427	6.0173	5.4409	5.7433	6.4559	6.6083	6.8973	6.6482	6.0881	5.4409	5.4412	4.5728	3.5497	2.4479	2.8262	2.4476	1.4449	2.3381	3.5494	4.0841	3.6678	4.4790	4.0844	4.7956	5.7433	6.0884	6.6484	6.8976	7.0470	6.9102	6.6084	6.0879	6.0879	6.6082	6.4557	6.6088	6.0181	5.4412	5.7430	5.1638	5.3622	4.4788	4.4787	5.3623	5.1641	4.0844	3.5492	2.3379
C8	4.0847	4.4791	3.6678	2.4477	2.8264	2.4479	1.3811		1.4449	2.3379	3.5492	4.0840	5.1637	5.7427	5.4410	6.0178	6.6086	6.4555	6.6082	6.0881	5.3622	4.4786	4.4789	3.5495	2.3382	1.4450	2.4475	2.8258	2.4474	3.5494	4.5725	4.7951	4.0841	4.4787	3.6677	4.0842	5.1641	5.3625	6.0883	6.6084	6.9102	7.0468	6.8973	6.6478	6.6478	6.8970	6.6083	6.4558	5.7433	5.4409	6.0173	5.7426	6.0879	5.4409	5.4409	6.0881	5.7431	4.7956	4.5725	3.5494
C9	3.5497	3.5496	2.4476	1.3811	2.4479	2.8261	2.4475	1.4449		1.4450	2.4475	2.8258	4.0840	4.7951	4.5726	5.4411	6.0881	5.7426	6.0172	5.4409	4.4787	3.6677	4.0845	3.5496	2.3383	2.3381	3.5494	4.0841	3.6676	4.4788	5.4408	5.7426	5.1638	5.3623	4.4789	4.4790	5.3626	5.1642	5.7431	6.4557	6.6082	6.8970	6.6479	6.6478	6.8971	7.0467	6.9103	6.6086	6.0886	6.0882	6.6083	6.4553	6.6082	6.0174	5.7428	6.0880	5.4409	4.5726	4.7953	4.0843
C10	4.4794	4.0848	2.8262	2.4479	3.6683	4.0846	3.5493	2.3379	1.4450		1.3810	2.4475	3.5492	4.5725	4.7957	5.7433	6.0883	5.4407	5.4408	4.5727	3.5492	2.4475	2.8262	2.4479	1.4450	2.3379	3.5494	4.4787	4.4787	5.3625	6.0882	6.0879	5.3622	5.1640	4.0844	3.6679	4.4790	4.0845	4.7957	5.7429	6.0879	6.6478	6.6481	6.8975	7.0471	6.8971	6.6084	6.0176	5.4413	5.7431	6.4556	6.6082	6.9104	6.6085	6.4559	6.6086	6.0177	5.4412	5.7431	5.1643
C11	4.4794	3.6683	2.4479	2.8262	4.0848	4.7957	4.5725	3.5492	2.4475	1.3810		1.4450	2.3379	3.5493	4.0846	5.1643	5.3625	4.4787	4.4787	3.5494	2.3379	1.4450	2.4479	2.8262	2.4475	3.5492	4.5727	5.4408	5.4407	6.0883	6.6481	6.6478	6.0879	5.7429	4.7957	4.0845	4.4790	3.6679	4.0844	5.1640	5.3622	6.0879	6.0882	6.6085	6.9104	6.6082	6.4556	5.7431	5.4413	6.0176	6.6084	6.8971	7.0471	6.8975	6.6086	6.4559	5.7431	5.4412	6.0177	5.7433
C12	3.5497	2.4479	1.3811	2.4476	3.5496	4.5726	4.7951	4.0840	2.8258	2.4475	1.4450		1.4449	2.4475	2.8261	4.0843	4.4788	3.6676	4.0841	3.5494	2.3381	2.3383	3.5496	4.0845	3.6677	4.4787	5.4409	6.0172	5.7426	6.0881	6.6479	6.8970	6.6082	6.4557	5.7431	5.1642	5.3626	4.4790	4.4789	5.3623	5.1638	5.7426	5.4408	6.0174	6.6082	6.4553	6.6083	6.0882	6.0886	6.6086	6.9103	7.0467	6.8971	6.6478	6.0880	5.7428	4.7953	4.5726	5.4409	5.4411
C13	4.0847	2.8264	2.4477	3.6678	4.4791	5.4410	5.7427	5.1637	4.0840	3.5492	2.3379	1.4449		1.3811	2.4479	3.5494	3.5494	2.4474	2.8258	2.4475	1.4450	2.3382	3.5495	4.4789	4.4786	5.3622	6.0881	6.6082	6.4554	6.6086	6.8973	7.0468	6.9102	6.6084	6.0883	5.3625	5.1641	4.0842	3.6677	4.4787	4.0841	4.7951	4.5725	5.4409	6.0879	5.7426	6.0173	5.4409	5.7433	6.4558	6.6083	6.8970	6.6478	6.6478	6.0881	5.4409	4.5725	4.7956	5.7431	6.0178
C14	3.6681	2.4477	2.8259	4.0841	4.4789	5.4409	6.0173	5.7427	4.7951	4.5725	3.5493	2.4475	1.3811		1.4450	2.3379	2.3381	1.4449	2.4476	2.8262	2.4479	3.5497	4.5728	5.4412	5.4409	6.0881	6.6482	6.8973	6.6083	6.4559	6.6084	6.9102	7.0470	6.8976	6.6484	6.0884	5.7433	4.7956	4.0844	4.4790	3.6678	4.0841	3.5494	4.4788	5.3622	5.1638	5.7430	5.4412	6.0181	6.6088	6.4557	6.6082	6.0879	6.0879	5.3623	4.4787	3.5492	4.0844	5.1641	5.7433
C15	2.4479	1.3811	2.4477	3.5494	3.5496	4.5727	5.4409	5.4410	4.5726	4.7957	4.0846	2.8261	2.4479	1.4450		1.4449	2.3381	2.3381	3.5495	4.0847	3.6683	4.4794	5.4415	6.0182	5.7434	6.0885	6.6486	6.6482	6.0882	5.7433	6.0176	6.6084	6.8976	7.0476	6.8981	6.6091	6.4565	5.7435	5.1645	5.3628	4.4790	4.4787	3.5494	4.0843	5.1640	5.3623	6.0884	6.0888	6.6095	6.9112	6.6088	6.4557	5.7429	5.4408	4.4788	3.6677	2.4474	2.8261	4.0845	4.7959
C16	2.8266	2.4478	3.6679	4.4790	4.0847	4.7959	5.7433	6.0178	5.4411	5.7433	5.1643	4.0843	3.5494	2.3379	1.4449		1.4450	2.3379	3.5494	4.4791	4.4792	5.3629	6.0887	6.6092	6.4563	6.6091	6.8982	6.6484	6.0885	5.4415	5.4412	6.0883	6.6484	6.8981	7.0480	6.9113	6.6093	6.0886	5.3628	5.1645	4.0844	3.6677	2.4475	2.8261	4.0844	4.4789	5.4413	5.7437	6.4568	6.6094	6.0180	5.7431	4.7957	4.5727	3.5497	2.4477	1.3811	2.4481	3.5500	4.5734
C17	4.0849	3.5496	4.4789	5.3625	5.1644	5.7433	6.4559	6.6086	6.0881	6.0883	5.3625	4.4788	3.5494	2.3381	2.3381	1.4450		1.4450	2.4477	3.6681	4.0847	5.1645	5.7434	6.4563	6.6088	6.9109	7.0478	6.8976	6.6086	6.0180	5.7431	6.0881	6.6482	6.6486	6.8982	6.6091	6.0182	5.4413	4.4791	4.0847	2.8262	2.4475	1.3811	2.4478	3.5494	3.5494	4.5729	4.7961	5.7439	6.0888	5.4412	5.4409	4.5727	4.7955	4.0846	2.8262	2.4477	3.6682	4.4793	5.4415
C18	4.4792	3.5495	4.0842	5.1639	5.3625	6.0882	6.6083	6.4555	5.7426	5.4407	4.4787	3.6676	2.4474	1.4449	2.3381	2.3379	1.4450		1.3810	2.4477	2.8262	4.0845	4.7956	5.7431	6.0174	6.6084	6.8976	7.0470	6.9103	6.6086	6.4556	6.6082	6.8973	6.6482	6.6484	6.0884	5.4412	4.5726	3.5494	3.5495	2.4476	2.8258	2.4477	3.6679	4.4787	4.0841	4.7955	4.5729	5.4414	6.0884	5.7429	6.0172	5.4408	5.7428	5.1641	4.0843	3.5493	4.4790	5.3626	6.0885
C19	5.4414	4.5729	4.7955	5.7429	6.0884	6.6482	6.8973	6.6082	6.0172	5.4408	4.4787	4.0841	2.8258	2.4476	3.5495	3.5494	2.4477	1.3810		1.4450	2.4477	3.6679	4.0843	5.1641	5.7428	6.4556	6.6086	6.9103	7.0470	6.8976	6.6084	6.4554	6.6083	6.0882	6.0885	5.3626	4.4790	3.5493	2.3379	2.3381	1.4449	2.4474	2.8262	4.0845	4.4787	3.6676	4.0842	3.5495	4.4792	5.3625	5.1639	5.7426	5.4407	6.0174	5.7431	4.7956	4.5726	5.4412	6.0884	6.6484
C20	5.7439	4.7961	4.5729	5.4412	6.0888	6.6486	6.6482	6.0881	5.4409	4.5727	3.5494	3.5494	2.4475	2.8262	4.0847	4.4791	3.6681	2.4477	1.4450		1.3811	2.4478	2.8262	4.0846	4.7955	5.7431	6.0180	6.6086	6.8976	7.0478	6.9109	6.6086	6.4559	5.7433	5.4415	4.4793	3.6682	2.4477	1.4450	2.3381	2.3381	3.5494	4.0847	5.1645	5.3625	4.4788	4.4789	3.5496	4.0849	5.1644	5.3625	6.0881	6.0883	6.6088	6.4563	5.7434	5.4413	6.0182	6.6091	6.8982
C21	5.1648	4.0850	3.5497	4.4790	5.3629	6.0885	6.0881	5.3622	4.4787	3.5492	2.3379	2.3381	1.4450	2.4479	3.6683	4.4792	4.0847	2.8262	2.4477	1.3811		1.4450	2.4476	3.6678	4.0841	5.1639	5.7431	6.4556	6.6084	6.9109	7.0474	6.8973	6.6084	6.0176	5.4412	4.4790	4.0844	2.8259	2.4475	3.5494	3.5494	4.5725	4.7958	5.7433	6.0882	5.4408	5.4409	4.5727	4.7958	5.7431	6.0881	6.6479	6.6481	6.8976	6.6089	6.0179	5.4412	5.7435	6.4562	6.6091
C22	5.3633	4.4796	3.5498	4.0846	5.1647	5.7434	5.4409	4.4786	3.6677	2.4475	1.4450	2.3383	2.3382	3.5497	4.4794	5.3629	5.1645	4.0845	3.6679	2.4478	1.4450		1.3810	2.4475	2.8257	4.0841	4.7955	5.7428	6.0174	6.6088	6.8976	6.6478	6.0879	5.4408	4.5727	3.5494	3.5494	2.4476	2.8261	4.0843	4.4788	5.4409	5.7433	6.4561	6.6085	6.0174	5.7429	4.7955	4.5728	5.4409	6.0880	6.6478	6.8975	7.0474	6.9109	6.6089	6.0885	6.0887	6.6089	6.4563
C23	6.0892	5.4418	4.5731	4.7960	5.7439	6.0182	5.4412	4.4789	4.0845	2.8262	2.4479	3.5496	3.5495	4.5728	5.4415	6.0887	5.7434	4.7956	4.0843	2.8262	2.4476	1.3810		1.4451	2.4475	3.6678	4.0846	5.1641	5.7431	6.4563	6.6089	6.0881	5.3623	4.4788	3.5497	2.3382	2.3380	1.4450	2.4477	3.6677	4.4787	5.4409	6.0179	6.6089	6.4559	5.7428	5.1639	4.0842	3.5495	4.4788	5.3623	6.0880	6.6086	6.9109	7.0477	6.8980	6.6486	6.6488	6.8980	6.6092
C24	6.0892	5.7439	4.7960	4.5731	5.4418	5.4415	4.5728	3.5495	3.5496	2.4479	2.8262	4.0845	4.4789	5.4412	6.0182	6.6092	6.4563	5.7431	5.1641	4.0846	3.6678	2.4475	1.4451		1.3810	2.4476	2.8262	4.0843	4.7956	5.7434	6.0179	5.4409	4.4787	3.6677	2.4477	1.4450	2.3380	2.3382	3.5497	4.4788	5.3623	6.0881	6.6089	6.9109	6.6086	6.0880	5.3623	4.4788	3.5495	4.0842	5.1639	5.7428	6.4559	6.6089	6.8980	7.0477	6.8980	6.6488	6.6486	6.0887
C25	5.3633	5.1647	4.0846	3.5498	4.4796	4.4794	3.5497	2.3382	2.3383	1.4450	2.4475	3.6677	4.4786	5.4409	5.7434	6.4563	6.6088	6.0174	5.7428	4.7955	4.0841	2.8257	2.4475	1.3810		1.4450	2.4478	3.6679	4.0845	5.1645	5.7433	5.4409	4.4788	4.0843	2.8261	2.4476	3.5494	3.5494	4.5727	5.4408	6.0879	6.6478	6.8976	7.0474	6.8975	6.6478	6.0880	5.4409	4.5728	4.7955	5.7429	6.0174	6.6085	6.4561	6.6089	6.9109	6.6089	6.0887	6.0885	5.3629
C26	5.1648	5.3629	4.4790	3.5497	4.0849	3.6683	2.4479	1.4450	2.3381	2.3379	3.5492	4.4787	5.3622	6.0881	6.0885	6.6091	6.9109	6.6084	6.4556	5.7431	5.1639	4.0841	3.6678	2.4476	1.4450		1.3811	2.4477	2.8262	4.0847	4.7958	4.5725	3.5494	3.5494	2.4475	2.8259	4.0844	4.4790	5.4412	6.0176	6.6084	6.8973	7.0474	6.8976	6.6481	6.6479	6.0881	5.7431	4.7958	4.5727	5.4409	5.4408	6.0882	5.7433	6.0179	6.6089	6.4562	5.7435	5.4412	4.4792
C27	5.7439	6.0888	5.4412	4.5729	4.7961	4.0847	2.8262	2.4475	3.5494	3.5494	4.5727	5.4409	6.0881	6.6482	6.6486	6.8982	7.0478	6.8976	6.6086	6.0180	5.7431	4.7955	4.0846	2.8262	2.4478	1.3811		1.4450	2.4477	3.6681	4.0847	3.5494	2.3381	2.3381	1.4450	2.4477	3.6682	4.4793	5.4415	5.7433	6.4559	6.6086	6.9109	6.6088	6.0883	6.0881	5.3625	5.1644	4.0849	3.5496	4.4789	4.4788	5.3625	5.1645	5.7434	6.4563	6.6091	6.0182	5.4413	4.4791
C28	5.4414	6.0884	5.7429	4.7955	4.5729	3.5495	2.4476	2.8258	4.0841	4.4787	5.4408	6.0172	6.6082	6.8973	6.6482	6.6484	6.8976	7.0470	6.9103	6.6086	6.4556	5.7428	5.1641	4.0843	3.6679	2.4477	1.4450		1.3810	2.4477	2.8262	2.4474	1.4449	2.3381	2.3379	3.5493	4.4790	5.3626	6.0885	6.0882	6.6083	6.4555	6.6084	6.0174	5.4407	5.7426	5.1639	5.3625	4.4792	3.5495	4.0842	3.6676	4.4787	4.0845	4.7956	5.7431	6.0884	5.4412	4.5726	3.5494
C29	4.4792	5.3625	5.1639	4.0842	3.5495	2.3381	1.4449	2.4474	3.6676	4.4787	5.4407	5.7426	6.4554	6.6083	6.0882	6.0885	6.6086	6.9103	7.0470	6.8976	6.6084	6.0174	5.7431	4.7956	4.0845	2.8262	2.4477	1.3810		1.4450	2.4477	2.8258	2.4476	3.5495	3.5494	4.5726	5.4412	6.0884	6.6484	6.6482	6.8973	6.6082	6.4556	5.7428	5.4408	6.0172	5.7429	6.0884	5.4414	4.5729	4.7955	4.0841	4.4787	3.6679	4.0843	5.1641	5.3626	4.4790	3.5493	2.3379
C30	4.0849	5.1644	5.3625	4.4789	3.5496	2.3381	2.3381	3.5494	4.4788	5.3625	6.0883	6.0881	6.6086	6.4559	5.7433	5.4415	6.0180	6.6086	6.8976	7.0478	6.9109	6.6088	6.4563	5.7434	5.1645	4.0847	3.6681	2.4477	1.4450		1.3811	2.4475	2.8262	4.0847	4.4791	5.4413	6.0182	6.6091	6.8982	6.6486	6.6482	6.0881	5.7431	4.7955	4.5727	5.4409	5.4412	6.0888	5.7439	4.7961	4.5729	3.5494	3.5494	2.4478	2.8262	4.0846	4.4793	3.6682	2.4477	1.4450
C31	4.7958	5.7431	6.0881	5.4409	4.5727	3.5494	3.5494	4.5725	5.4408	6.0882	6.6481	6.6479	6.8973	6.6084	6.0176	5.4412	5.7431	6.4556	6.6084	6.9109	7.0474	6.8976	6.6089	6.0179	5.7433	4.7958	4.0847	2.8262	2.4477	1.3811		1.4450	2.4479	3.6683	4.4792	5.4412	5.7435	6.4562	6.6091	6.0885	6.0881	5.3622	5.1639	4.0841	3.5492	4.4787	4.4790	5.3629	5.1648	4.0850	3.5497	2.3381	2.3379	1.4450	2.4476	3.6678	4.4790	4.0844	2.8259	2.4475
C32	5.7433	6.4558	6.6083	6.0173	5.4409	4.4787	4.0841	4.7951	5.7426	6.0879	6.6478	6.8970	7.0468	6.9102	6.6084	6.0883	6.0881	6.6082	6.4554	6.6086	6.8973	6.6478	6.0881	5.4409	5.4409	4.5725	3.5494	2.4474	2.8258	2.4475	1.4450		1.3811	2.4479	3.5494	4.5725	4.7956	5.7431	6.0178	5.4410	5.7427	5.1637	5.3622	4.4786	3.5492	4.0840	3.6678	4.4791	4.0847	2.8264	2.4477	1.4449	2.3379	2.3382	3.5495	4.4789	5.3625	5.1641	4.0842	3.6677
C33	6.0181	6.6088	6.4557	5.7430	5.4412	4.4790	3.6678	4.0841	5.1638	5.3622	6.0879	6.6082	6.9102	7.0470	6.8976	6.6484	6.6482	6.8973	6.6083	6.4559	6.6084	6.0879	5.3623	4.4787	4.4788	3.5494	2.3381	1.4449	2.4476	2.8262	2.4479	1.3811		1.4450	2.3379	3.5492	4.0844	5.1641	5.7433	5.4409	6.0173	5.7427	6.0881	5.4409	4.5725	4.7951	4.0841	4.4789	3.6681	2.4477	2.8259	2.4475	3.5493	3.5497	4.5728	5.4412	6.0884	5.7433	4.7956	4.0844
C34	6.6095	6.9112	6.6088	6.0884	6.0888	5.3628	4.4790	4.4787	5.3623	5.1640	5.7429	6.4557	6.6084	6.8976	7.0476	6.8981	6.6486	6.6482	6.0882	5.7433	6.0176	5.4408	4.4788	3.6677	4.0843	3.5494	2.3381	2.3381	3.5495	4.0847	3.6683	2.4479	1.4450		1.4449	2.4474	2.8261	4.0845	4.7959	4.5727	5.4409	5.4410	6.0885	5.7434	4.7957	4.5726	3.5494	3.5496	2.4479	1.3811	2.4477	2.8261	4.0846	4.4794	5.4415	6.0182	6.6091	6.4565	5.7435	5.1645
C35	6.4568	6.6094	6.0180	5.4413	5.7437	5.1645	4.0844	3.6677	4.4789	4.0844	4.7957	5.7431	6.0883	6.6484	6.8981	7.0480	6.8982	6.6484	6.0885	5.4415	5.4412	4.5727	3.5497	2.4477	2.8261	2.4475	1.4450	2.3379	3.5494	4.4791	4.4792	3.5494	2.3379	1.4449		1.3811	2.4481	3.5500	4.5734	4.7959	5.7433	6.0178	6.6091	6.4563	5.7433	5.4411	4.4790	4.0847	2.8266	2.4478	3.6679	4.0843	5.1643	5.3629	6.0887	6.6092	6.9113	6.6093	6.0886	5.3628
C36	6.6096	6.4566	5.7435	5.4414	6.0183	5.7435	4.7956	4.0842	4.4790	3.6679	4.0845	5.1642	5.3625	6.0884	6.6091	6.9113	6.6091	6.0884	5.3626	4.4793	4.4790	3.5494	2.3382	1.4450	2.4476	2.8259	2.4477	3.5493	4.5726	5.4413	5.4412	4.5725	3.5492	2.4474	1.3811		1.4452	2.3385	3.5500	4.0845	5.1641	5.7431	6.4562	6.6089	6.0177	5.4409	4.4788	3.6679	2.4478	2.8259	4.0842	4.7953	5.7431	6.0885	6.6486	6.8980	7.0478	6.8982	6.6485	6.0886
C37	6.9118	6.6095	6.0887	6.0887	6.6095	6.4565	5.7433	5.1641	5.3626	4.4790	4.4790	5.3626	5.1641	5.7433	6.4565	6.6093	6.0182	5.4412	4.4790	3.6682	4.0844	3.5494	2.3380	2.3380	3.5494	4.0844	3.6682	4.4790	5.4412	6.0182	5.7435	4.7956	4.0844	2.8261	2.4481	1.4452		1.4452	2.4481	2.8261	4.0844	4.7956	5.7435	6.0887	5.4412	4.5726	3.5494	2.4476	1.3811	2.4476	3.5494	4.5726	5.4412	6.0887	6.6488	6.6488	6.8982	7.0481	6.8982	6.6093
C38	6.6096	6.0183	5.4414	5.7435	6.4566	6.6091	6.0884	5.3625	5.1642	4.0845	3.6679	4.4790	4.0842	4.7956	5.7435	6.0886	5.4413	4.5726	3.5493	2.4477	2.8259	2.4476	1.4450	2.3382	3.5494	4.4790	4.4793	5.3626	6.0884	6.6091	6.4562	5.7431	5.1641	4.0845	3.5500	2.3385	1.4452		1.3811	2.4474	3.5492	4.5725	5.4412	6.0885	5.7431	4.7953	4.0842	2.8259	2.4478	3.6679	4.4788	5.4409	6.0177	6.6089	6.8980	6.6486	6.6485	6.8982	7.0478	6.9113
C39	6.4568	5.7437	5.4413	6.0180	6.6094	6.8981	6.6484	6.0883	5.7431	4.7957	4.0844	4.4789	3.6677	4.0844	5.1645	5.3628	4.4791	3.5494	2.3379	1.4450	2.4475	2.8261	2.4477	3.5497	4.5727	5.4412	5.4415	6.0885	6.6484	6.8982	6.6091	6.0178	5.7433	4.7959	4.5734	3.5500	2.4481	1.3811		1.4449	2.3379	3.5494	4.4792	5.3629	5.1643	4.0843	3.6679	2.4478	2.8266	4.0847	4.4790	5.4411	5.7433	6.4563	6.6092	6.0887	6.0886	6.6093	6.9113	7.0480
C40	6.6095	6.0888	6.0884	6.6088	6.9112	7.0476	6.8976	6.6084	6.4557	5.7429	5.1640	5.3623	4.4787	4.4790	5.3628	5.1645	4.0847	3.5495	2.3381	2.3381	3.5494	4.0843	3.6677	4.4788	5.4408	6.0176	5.7433	6.0882	6.6482	6.6486	6.0885	5.4410	5.4409	4.5727	4.7959	4.0845	2.8261	2.4474	1.4449		1.4450	2.4479	3.6683	4.4794	4.0846	2.8261	2.4477	1.3811	2.4479	3.5496	3.5494	4.5726	4.7957	5.7434	6.0182	5.4415	5.7435	6.4565	6.6091	6.8981
C41	6.0181	5.4412	5.7430	6.4557	6.6088	6.8976	7.0470	6.9102	6.6082	6.0879	5.3622	5.1638	4.0841	3.6678	4.4790	4.0844	2.8262	2.4476	1.4449	2.3381	3.5494	4.4788	4.4787	5.3623	6.0879	6.6084	6.4559	6.6083	6.8973	6.6482	6.0881	5.7427	6.0173	5.4409	5.7433	5.1641	4.0844	3.5492	2.3379	1.4450		1.3811	2.4479	3.5497	3.5493	2.4475	2.8259	2.4477	3.6681	4.4789	4.0841	4.7951	4.5725	5.4409	5.4412	4.5728	4.7956	5.7433	6.0884	6.6484
C42	5.7433	5.4409	6.0173	6.6083	6.4558	6.6084	6.9102	7.0468	6.8970	6.6478	6.0879	5.7426	4.7951	4.0841	4.4787	3.6677	2.4475	2.8258	2.4474	3.5494	4.5725	5.4409	5.4409	6.0881	6.6478	6.8973	6.6086	6.4555	6.6082	6.0881	5.3622	5.1637	5.7427	5.4410	6.0178	5.7431	4.7956	4.5725	3.5494	2.4479	1.3811		1.4450	2.3382	2.3379	1.4449	2.4477	2.8264	4.0847	4.4791	3.6678	4.0840	3.5492	4.4786	4.4789	3.5495	4.0842	5.1641	5.3625	6.0883
C43	4.7958	4.5727	5.4409	6.0881	5.7431	6.0176	6.6084	6.8973	6.6479	6.6481	6.0882	5.4408	4.5725	3.5494	3.5494	2.4475	1.3811	2.4477	2.8262	4.0847	4.7958	5.7433	6.0179	6.6089	6.8976	7.0474	6.9109	6.6084	6.4556	5.7431	5.1639	5.3622	6.0881	6.0885	6.6091	6.4562	5.7435	5.4412	4.4792	3.6683	2.4479	1.4450		1.4450	2.3379	2.3381	3.5497	4.0849	5.1648	5.3629	4.4790	4.4787	3.5492	4.0841	3.6678	2.4476	2.8259	4.0844	4.4790	5.4412
C44	4.5728	4.7955	5.7429	6.0880	5.4409	5.4408	6.0879	6.6478	6.6478	6.8975	6.6085	6.0174	5.4409	4.4788	4.0843	2.8261	2.4478	3.6679	4.0845	5.1645	5.7433	6.4561	6.6089	6.9109	7.0474	6.8976	6.6088	6.0174	5.7428	4.7955	4.0841	4.4786	5.4409	5.7434	6.4563	6.6089	6.0887	6.0885	5.3629	4.4794	3.5497	2.3382	1.4450		1.4450	2.3383	3.5498	4.4796	5.3633	5.1647	4.0846	3.6677	2.4475	2.8257	2.4475	1.3810	2.4476	3.5494	3.5494	4.5727
C45	5.4413	5.7431	6.4556	6.6084	6.0176	5.7429	6.0879	6.6478	6.8971	7.0471	6.9104	6.6082	6.0879	5.3622	5.1640	4.0844	3.5494	4.4787	4.4787	5.3625	6.0882	6.6085	6.4559	6.6086	6.8975	6.6481	6.0883	5.4407	5.4408	4.5727	3.5492	3.5492	4.5725	4.7957	5.7433	6.0177	5.4412	5.7431	5.1643	4.0846	3.5493	2.3379	2.3379	1.4450		1.4450	2.4479	3.6683	4.4794	4.0848	2.8262	2.4475	1.3810	2.4475	2.8262	2.4479	3.6679	4.4790	4.0845	4.7957
C46	6.0886	6.0882	6.6083	6.9103	6.6086	6.4557	6.6082	6.8970	7.0467	6.8971	6.6082	6.4553	5.7426	5.1638	5.3623	4.4789	3.5494	4.0841	3.6676	4.4788	5.4408	6.0174	5.7428	6.0880	6.6478	6.6479	6.0881	5.7426	6.0172	5.4409	4.4787	4.0840	4.7951	4.5726	5.4411	5.4409	4.5726	4.7953	4.0843	2.8261	2.4475	1.4449	2.3381	2.3383	1.4450		1.3811	2.4479	3.5497	3.5496	2.4476	2.8258	2.4475	3.6677	4.0845	3.5496	4.4790	5.3626	5.1642	5.7431
C47	6.6489	6.6485	6.8976	7.0473	6.8979	6.6088	6.4557	6.6083	6.9103	6.6084	6.4556	6.6083	6.0173	5.7430	6.0884	5.4413	4.5729	4.7955	4.0842	4.4789	5.4409	5.7429	5.1639	5.3623	6.0880	6.0881	5.3625	5.1639	5.7429	5.4412	4.4790	3.6678	4.0841	3.5494	4.4790	4.4788	3.5494	4.0842	3.6679	2.4477	2.8259	2.4477	3.5497	3.5498	2.4479	1.3811		1.4451	2.3382	2.3381	1.4449	2.4476	2.8262	4.0846	4.7960	4.5731	5.4414	6.0887	5.7435	6.0180
C48	6.8987	6.6489	6.6485	6.8979	7.0481	6.9112	6.6088	6.4558	6.6086	6.0176	5.7431	6.0882	5.4409	5.4412	6.0888	5.7437	4.7961	4.5729	3.5495	3.5496	4.5727	4.7955	4.0842	4.4788	5.4409	5.7431	5.1644	5.3625	6.0884	6.0888	5.3629	4.4791	4.4789	3.5496	4.0847	3.6679	2.4476	2.8259	2.4478	1.3811	2.4477	2.8264	4.0849	4.4796	3.6683	2.4479	1.4451		1.4451	2.3382	2.3381	3.5496	4.0848	5.1647	5.7439	5.4418	6.0183	6.6095	6.4566	6.6094
C49	7.0488	6.8987	6.6489	6.6489	6.8987	6.6095	6.0181	5.7433	6.0886	5.4413	5.4413	6.0886	5.7433	6.0181	6.6095	6.4568	5.7439	5.4414	4.4792	4.0849	4.7958	4.5728	3.5495	3.5495	4.5728	4.7958	4.0849	4.4792	5.4414	5.7439	5.1648	4.0847	3.6681	2.4479	2.8266	2.4478	1.3811	2.4478	2.8266	2.4479	3.6681	4.0847	5.1648	5.3633	4.4794	3.5497	2.3382	1.4451		1.4451	2.3382	3.5497	4.4794	5.3633	6.0892	6.0892	6.6096	6.9118	6.6096	6.4568
C50	6.8987	7.0481	6.8979	6.6485	6.6489	6.0888	5.4412	5.4409	6.0882	5.7431	6.0176	6.6086	6.4558	6.6088	6.9112	6.6094	6.0888	6.0884	5.3625	5.1644	5.7431	5.4409	4.4788	4.0842	4.7955	4.5727	3.5496	3.5495	4.5729	4.7961	4.0850	2.8264	2.4477	1.3811	2.4478	2.8259	2.4476	3.6679	4.0847	3.5496	4.4789	4.4791	5.3629	5.1647	4.0848	3.5496	2.3381	2.3382	1.4451		1.4451	2.4479	3.6683	4.4796	5.4418	5.7439	6.4566	6.6095	6.0183	5.7437
C51	6.6489	6.8979	7.0473	6.8976	6.6485	6.0884	5.7430	6.0173	6.6083	6.4556	6.6084	6.9103	6.6083	6.4557	6.6088	6.0180	5.4412	5.7429	5.1639	5.3625	6.0881	6.0880	5.3623	5.1639	5.7429	5.4409	4.4789	4.0842	4.7955	4.5729	3.5497	2.4477	2.8259	2.4477	3.6679	4.0842	3.5494	4.4788	4.4790	3.5494	4.0841	3.6678	4.4790	4.0846	2.8262	2.4476	1.4449	2.3381	2.3382	1.4451		1.3811	2.4479	3.5498	4.5731	4.7960	5.7435	6.0887	5.4414	5.4413
C52	6.0886	6.6086	6.9103	6.6083	6.0882	5.3623	5.1638	5.7426	6.4553	6.6082	6.8971	7.0467	6.8970	6.6082	6.4557	5.7431	5.4409	6.0172	5.7426	6.0881	6.6479	6.6478	6.0880	5.7428	6.0174	5.4408	4.4788	3.6676	4.0841	3.5494	2.3381	1.4449	2.4475	2.8261	4.0843	4.7953	4.5726	5.4409	5.4411	4.5726	4.7951	4.0840	4.4787	3.6677	2.4475	2.8258	2.4476	3.5496	3.5497	2.4479	1.3811		1.4450	2.3383	3.5496	4.0845	5.1642	5.3626	4.4790	4.4789
C53	5.4413	6.0176	6.6084	6.4556	5.7431	5.1640	5.3622	6.0879	6.6082	6.9104	7.0471	6.8971	6.6478	6.0879	5.7429	4.7957	4.5727	5.4408	5.4407	6.0883	6.6481	6.8975	6.6086	6.4559	6.6085	6.0882	5.3625	4.4787	4.4787	3.5494	2.3379	2.3379	3.5493	4.0846	5.1643	5.7431	5.4412	6.0177	5.7433	4.7957	4.5725	3.5492	3.5492	2.4475	1.3810	2.4475	2.8262	4.0848	4.4794	3.6683	2.4479	1.4450		1.4450	2.4479	2.8262	4.0845	4.4790	3.6679	4.0844
C54	4.5728	5.4409	6.0880	5.7429	4.7955	4.0843	4.4788	5.4409	6.0174	6.6085	6.8975	6.6478	6.6478	6.0879	5.4408	4.5727	4.7955	5.7428	6.0174	6.6088	6.8976	7.0474	6.9109	6.6089	6.4561	5.7433	5.1645	4.0845	3.6679	2.4478	1.4450	2.3382	3.5497	4.4794	5.3629	6.0885	6.0887	6.6089	6.4563	5.7434	5.4409	4.4786	4.0841	2.8257	2.4475	3.6677	4.0846	5.1647	5.3633	4.4796	3.5498	2.3383	1.4450		1.3810	2.4475	3.5494	3.5494	2.4476	2.8261
C55	3.5495	4.4788	5.3623	5.1639	4.0842	3.6677	4.4787	5.4409	5.7428	6.4559	6.6086	6.0880	6.0881	5.3623	4.4788	3.5497	4.0846	5.1641	5.7431	6.4563	6.6089	6.9109	7.0477	6.8980	6.6089	6.0179	5.7434	4.7956	4.0843	2.8262	2.4476	3.5495	4.5728	5.4415	6.0887	6.6486	6.6488	6.8980	6.6092	6.0182	5.4412	4.4789	3.6678	2.4475	2.8262	4.0845	4.7960	5.7439	6.0892	5.4418	4.5731	3.5496	2.4479	1.3810		1.4451	2.3382	2.3380	1.4450	2.4477
C56	3.5495	4.0842	5.1639	5.3623	4.4788	4.4788	5.3623	6.0881	6.0880	6.6086	6.4559	5.7428	5.4409	4.4787	3.6677	2.4477	2.8262	4.0843	4.7956	5.7434	6.0179	6.6089	6.8980	7.0477	6.9109	6.6089	6.4563	5.7431	5.1641	4.0846	3.6678	4.4789	5.4412	6.0182	6.6092	6.8980	6.6488	6.6486	6.0887	5.4415	4.5728	3.5495	2.4476	1.3810	2.4479	3.5496	4.5731	5.4418	6.0892	5.7439	4.7960	4.0845	2.8262	2.4475	1.4451		1.4450	2.3380	2.3382	3.5497
C57	2.4478	2.8259	4.0842	4.4788	3.6679	4.0845	5.1641	5.7431	5.4409	6.0177	5.7431	4.7953	4.5725	3.5492	2.4474	1.3811	2.4477	3.5493	4.5726	5.4413	5.4412	6.0885	6.6486	6.8980	6.6089	6.4562	6.6091	6.0884	5.3626	4.4793	4.4790	5.3625	6.0884	6.6091	6.9113	7.0478	6.8982	6.6485	6.0886	5.7435	4.7956	4.0842	2.8259	2.4476	3.6679	4.4790	5.4414	6.0183	6.6096	6.4566	5.7435	5.1642	4.0845	3.5494	2.3382	1.4450		1.4452	2.3385	3.5500
C58	1.3811	2.4476	3.5494	3.5494	2.4476	2.8261	4.0844	4.7956	4.5726	5.4412	5.4412	4.5726	4.7956	4.0844	2.8261	2.4481	3.6682	4.4790	5.4412	6.0182	5.7435	6.0887	6.6488	6.6488	6.0887	5.7435	6.0182	5.4412	4.4790	3.6682	4.0844	5.1641	5.7433	6.4565	6.6093	6.8982	7.0481	6.8982	6.6093	6.4565	5.7433	5.1641	4.0844	3.5494	4.4790	5.3626	6.0887	6.6095	6.9118	6.6095	6.0887	5.3626	4.4790	3.5494	2.3380	2.3380	1.4452		1.4452	2.4481
C59	2.4478	3.6679	4.4788	4.0842	2.8259	2.4474	3.5492	4.5725	4.7953	5.7431	6.0177	5.4409	5.7431	5.1641	4.0845	3.5500	4.4793	5.3626	6.0884	6.6091	6.4562	6.6089	6.8980	6.6486	6.0885	5.4412	5.4413	4.5726	3.5493	2.4477	2.8259	4.0842	4.7956	5.7435	6.0886	6.6485	6.8982	7.0478	6.9113	6.6091	6.0884	5.3625	4.4790	3.5494	4.0845	5.1642	5.7435	6.4566	6.6096	6.0183	5.4414	4.4790	3.6679	2.4476	1.4450	2.3382	2.3385	1.4452		1.3811
C60	2.8266	4.0847	4.4790	3.6679	2.4478	1.4449	2.3379	3.5494	4.0843	5.1643	5.7433	5.4411	6.0178	5.7433	4.7959	4.5734	5.4415	6.0885	6.6484	6.8982	6.6091	6.4563	6.6092	6.0887	5.3629	4.4792	4.4791	3.5494	2.3379	1.4450	2.4475	3.6677	4.0844	5.1645	5.3628	6.0886	6.6093	6.9113	7.0480	6.8981	6.6484	6.0883	5.4412	4.5727	4.7957	5.7431	6.0180	6.6094	6.4568	5.7437	5.4413	4.4789	4.0844	2.8261	2.4477	3.5497	3.5500	2.4481	1.3811

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	107.996		C1	C2	C15	120.009
C1	C5	C4	107.996		C1	C5	C6	120.009
C1	C58	C57	119.997		C1	C58	C59	119.997
C2	C1	C5	108.002		C2	C1	C58	119.987
C2	C3	C4	108.003		C2	C3	C12	120.005
C2	C15	C14	119.998		C2	C15	C16	120.012
C3	C2	C15	119.988		C3	C4	C5	108.003
C3	C4	C9	119.993		C3	C12	C11	120.013
C3	C12	C13	120.005		C4	C3	C12	119.993
C4	C5	C6	119.988		C4	C9	C8	120.005
C4	C9	C10	120.013		C5	C1	C58	119.987
C5	C4	C9	120.005		C5	C6	C7	119.998
C5	C6	C60	120.012		C6	C7	C8	120.015
C6	C7	C29	108.001		C6	C60	C30	108.010
C6	C60	C59	119.980		C7	C6	C60	107.994
C7	C8	C9	119.989		C7	C8	C26	120.017
C7	C29	C28	120.006		C7	C29	C30	108.002
C8	C7	C29	119.988		C8	C9	C10	107.993
C8	C26	C25	108.005		C8	C26	C27	119.986
C9	C8	C26	108.003		C9	C10	C11	119.994
C9	C10	C25	108.013		C10	C11	C12	119.995
C10	C11	C22	119.991		C10	C25	C24	120.018
C10	C25	C26	107.985		C11	C10	C25	119.991
C11	C12	C13	107.993		C11	C22	C21	107.985
C11	C22	C23	120.018		C12	C11	C22	108.013
C12	C13	C14	119.989		C12	C13	C21	108.003
C13	C14	C15	120.015		C13	C14	C18	119.988
C13	C21	C20	119.986		C13	C21	C22	108.005
C14	C13	C21	120.018		C14	C15	C16	107.994
C14	C18	C17	108.002		C14	C18	C19	120.006
C15	C14	C18	108.001		C15	C16	C17	108.010
C15	C16	C57	119.980		C16	C17	C18	107.993
C16	C17	C43	119.994		C16	C57	C56	120.002
C16	C57	C58	120.016		C17	C16	C57	120.000
C17	C18	C19	120.002		C17	C43	C42	119.986
C17	C43	C44	120.007		C18	C17	C43	120.002
C18	C19	C20	120.002		C18	C19	C41	120.006
C19	C20	C21	120.002		C19	C20	C39	107.993
C19	C41	C40	108.001		C19	C41	C42	119.988
C20	C19	C41	108.002		C20	C21	C22	120.007
C20	C39	C38	120.000		C20	C39	C40	108.010
C21	C20	C39	119.994		C21	C22	C23	119.997
C22	C23	C24	119.990		C22	C23	C38	119.999
C23	C24	C25	119.990		C23	C24	C36	108.007
C23	C38	C37	107.988		C23	C38	C39	120.002
C24	C23	C38	108.007		C24	C25	C26	119.997
C24	C36	C35	120.002		C24	C36	C37	107.988
C25	C24	C36	119.999		C25	C26	C27	120.007
C26	C27	C28	120.002		C26	C27	C35	119.994
C27	C28	C29	120.002		C27	C28	C33	108.002
C27	C35	C34	108.010		C27	C35	C36	120.000
C28	C27	C35	107.993		C28	C29	C30	120.002
C28	C33	C32	119.988		C28	C33	C34	108.001
C29	C28	C33	120.006		C29	C30	C31	120.002
C29	C30	C60	107.993		C30	C31	C32	119.986
C30	C31	C54	120.007		C30	C60	C59	120.000
C31	C30	C60	119.994		C31	C32	C33	120.018
C31	C32	C52	108.003		C31	C54	C53	107.985
C31	C54	C55	119.997		C32	C31	C54	108.005
C32	C33	C34	120.015		C32	C52	C51	120.005
C32	C52	C53	107.993		C33	C32	C52	119.989
C33	C34	C35	107.994		C33	C34	C50	119.998
C34	C35	C36	119.980		C34	C50	C49	120.009
C34	C50	C51	119.988		C35	C34	C50	120.012
C35	C36	C37	120.016		C36	C37	C38	108.009
C36	C37	C49	119.997		C37	C38	C39	120.016
C37	C49	C48	119.987		C37	C49	C50	119.987
C38	C37	C49	119.997		C38	C39	C40	119.980
C39	C40	C41	107.994		C39	C40	C48	120.012
C40	C41	C42	120.015		C40	C48	C47	119.988
C40	C48	C49	120.009		C41	C40	C48	119.998
C41	C42	C43	120.017		C41	C42	C46	119.989
C42	C43	C44	108.005		C42	C46	C45	107.993
C42	C46	C47	120.005		C43	C42	C46	108.003
C43	C44	C45	107.985		C43	C44	C56	119.997
C44	C45	C46	108.013		C44	C45	C53	119.991
C44	C56	C55	119.990		C44	C56	C57	119.999
C45	C44	C56	120.018		C45	C46	C47	120.013
C45	C53	C52	119.995		C45	C53	C54	119.991
C46	C45	C53	119.994		C46	C47	C48	120.005
C46	C47	C51	119.993		C47	C48	C49	107.996
C47	C51	C50	108.003		C47	C51	C52	119.993
C48	C47	C51	108.003		C48	C49	C50	108.002
C49	C50	C51	107.996		C50	C51	C52	120.005
C51	C52	C53	120.013		C52	C53	C54	108.013
C53	C54	C55	120.018		C54	C55	C56	119.990
C54	C55	C59	119.999		C55	C56	C57	108.007
C55	C59	C58	107.988		C55	C59	C60	120.002
C56	C55	C59	108.007		C56	C57	C58	107.988
C57	C58	C59	108.009		C58	C59	C60	120.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.000
2	C	0.001
3	C	-0.001
4	C	0.001
5	C	0.000
6	C	-0.002
7	C	0.002
8	C	-0.003
9	C	0.000
10	C	-0.002
11	C	0.001
12	C	-0.001
13	C	0.002
14	C	-0.000
15	C	-0.002
16	C	0.001
17	C	-0.001
18	C	-0.001
19	C	0.002
20	C	-0.002
21	C	-0.001
22	C	0.002
23	C	-0.001
24	C	-0.001
25	C	0.001
26	C	0.001
27	C	-0.001
28	C	-0.001
29	C	0.002
30	C	-0.002
31	C	-0.001
32	C	0.002
33	C	-0.000
34	C	-0.002
35	C	0.001
36	C	0.001
37	C	-0.001
38	C	-0.001
39	C	0.002
40	C	-0.002
41	C	0.002
42	C	-0.003
43	C	0.001
44	C	0.001
45	C	-0.002
46	C	0.000
47	C	0.001
48	C	0.000
49	C	0.000
50	C	0.001
51	C	-0.001
52	C	-0.001
53	C	0.001
54	C	0.002
55	C	-0.001
56	C	-0.001
57	C	0.001
58	C	-0.001
59	C	-0.001
60	C	0.002

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -332.250 0.005 -0.000 y 0.005 -332.273 0.001 z -0.000 0.001 -332.263

Traceless   x y z x 0.018 0.005 -0.000 y 0.005 -0.017 0.001 z -0.000 0.001 -0.001

Polar 3z2-r2 -0.002 x2-y2 0.023 xy 0.005 xz -0.000 yz 0.001

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	4682.816
(<r2>)1/2	68.431