QizhiPei/e3fp-pubchemqc-prop · Datasets at Hugging Face

idx_3d stringlengths 2 7	task stringclasses 4 values	smiles stringlengths 5 144	instruction stringclasses 32 values	output stringlengths 44 56	molecule_fp listlengths 5 90	selfies stringlengths 23 479
13	HOMO	C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O	I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.338 eV.	[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]	[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
13	LUMO	C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O	I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.280 eV.	[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]	[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
13	HOMO-LUMO Gap	C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 6.057 eV.	[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]	[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
13	SCF Energy	C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O	I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -2.429e+05 eV.	[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]	[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
14	HOMO	O=C1CCCCCNC(=O)CCCCCN1	Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.471 eV.	[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]
14	LUMO	O=C1CCCCCNC(=O)CCCCCN1	I need to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is 0.778 eV.	[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]
14	HOMO-LUMO Gap	O=C1CCCCCNC(=O)CCCCCN1	Please provide the HOMO-LUMO Gap value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 7.249 eV.	[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]
14	SCF Energy	O=C1CCCCCNC(=O)CCCCCN1	Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -1.988e+05 eV.	[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]
22	HOMO	NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O	I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.370 eV.	[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]	[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]
22	LUMO	NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O	I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.702 eV.	[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]	[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]
22	HOMO-LUMO Gap	NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 5.668 eV.	[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]	[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]
22	SCF Energy	NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O	I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.343e+05 eV.	[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]	[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]
23	HOMO	Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2	I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.184 eV.	[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]
23	LUMO	Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2	Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.359 eV.	[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]
23	HOMO-LUMO Gap	Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2	Please provide the HOMO-LUMO Gap value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 4.825 eV.	[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]
23	SCF Energy	Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2	I need to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -2.931e+05 eV.	[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]
24	HOMO	CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O	I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.101 eV.	[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]
24	LUMO	CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O	Please provide me with the LUMO value of this molecule. Determine the LUMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -2.601 eV.	[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]
24	HOMO-LUMO Gap	CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 3.499 eV.	[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]
24	SCF Energy	CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O	I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -2.719e+05 eV.	[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]
58	HOMO	C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O	I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -7.538 eV.	[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]	[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]
58	LUMO	C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O	I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is 0.068 eV.	[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]	[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]
58	HOMO-LUMO Gap	C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O	What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 7.606 eV.	[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]	[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]
58	SCF Energy	C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O	I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -4.238e+05 eV.	[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]	[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]
65	HOMO	C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O	What is the HOMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.261 eV.	[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]	[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]
65	LUMO	C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O	Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.337 eV.	[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]	[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]
65	HOMO-LUMO Gap	C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O	Could you give me the HOMO-LUMO Gap value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 5.924 eV.	[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]	[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]
65	SCF Energy	C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O	Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -2.425e+05 eV.	[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]	[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]
76	HOMO	C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.682 eV.	[ [ 3096, 3318, 616, 2277 ], [ 31, 2982, 2845, 1129 ], [ 3656, 665, 2019, 1031 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 1195, 2197 ], [ 763, 368, 4012, 1129 ], [ 2926, 1082, 3437, 1129 ], [ 763, 2276, 1746, 1940 ], [ 763, 2331, 1746, 1031 ], [ 1528, 1686, 2019, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 2277, 1129 ], [ 1528, 1769, 3617, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 2834, 254, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1077, 1129 ], [ 2714, 36, 2469, 1129 ], [ 1738, 561, 2558, 1129 ], [ 1738, 1084, 2568, 1129 ], [ 2609, 2375, 1652, 2793 ], [ 2714, 2223, 2282, 1129 ], [ 1738, 561, 1084, 2625 ], [ 1738, 561, 3851, 2638 ], [ 2714, 2756, 3851, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2752, 1674, 2638 ], [ 188, 3693, 3719, 3721 ], [ 1738, 1308, 2931, 1129 ], [ 2714, 664, 1200, 1195 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
76	LUMO	C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	I need to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -1.260 eV.	[ [ 3096, 3318, 616, 2277 ], [ 31, 2982, 2845, 1129 ], [ 3656, 665, 2019, 1031 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 1195, 2197 ], [ 763, 368, 4012, 1129 ], [ 2926, 1082, 3437, 1129 ], [ 763, 2276, 1746, 1940 ], [ 763, 2331, 1746, 1031 ], [ 1528, 1686, 2019, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 2277, 1129 ], [ 1528, 1769, 3617, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 2834, 254, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1077, 1129 ], [ 2714, 36, 2469, 1129 ], [ 1738, 561, 2558, 1129 ], [ 1738, 1084, 2568, 1129 ], [ 2609, 2375, 1652, 2793 ], [ 2714, 2223, 2282, 1129 ], [ 1738, 561, 1084, 2625 ], [ 1738, 561, 3851, 2638 ], [ 2714, 2756, 3851, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2752, 1674, 2638 ], [ 188, 3693, 3719, 3721 ], [ 1738, 1308, 2931, 1129 ], [ 2714, 664, 1200, 1195 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
76	HOMO-LUMO Gap	C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	I am interested in the HOMO-LUMO Gap of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 4.422 eV.	[ [ 3096, 3318, 616, 2277 ], [ 31, 2982, 2845, 1129 ], [ 3656, 665, 2019, 1031 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 1195, 2197 ], [ 763, 368, 4012, 1129 ], [ 2926, 1082, 3437, 1129 ], [ 763, 2276, 1746, 1940 ], [ 763, 2331, 1746, 1031 ], [ 1528, 1686, 2019, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 2277, 1129 ], [ 1528, 1769, 3617, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 2834, 254, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1077, 1129 ], [ 2714, 36, 2469, 1129 ], [ 1738, 561, 2558, 1129 ], [ 1738, 1084, 2568, 1129 ], [ 2609, 2375, 1652, 2793 ], [ 2714, 2223, 2282, 1129 ], [ 1738, 561, 1084, 2625 ], [ 1738, 561, 3851, 2638 ], [ 2714, 2756, 3851, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2752, 1674, 2638 ], [ 188, 3693, 3719, 3721 ], [ 1738, 1308, 2931, 1129 ], [ 2714, 664, 1200, 1195 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
76	SCF Energy	C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.025e+05 eV.	[ [ 3096, 3318, 616, 2277 ], [ 31, 2982, 2845, 1129 ], [ 3656, 665, 2019, 1031 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 1195, 2197 ], [ 763, 368, 4012, 1129 ], [ 2926, 1082, 3437, 1129 ], [ 763, 2276, 1746, 1940 ], [ 763, 2331, 1746, 1031 ], [ 1528, 1686, 2019, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 2277, 1129 ], [ 1528, 1769, 3617, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 2834, 254, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1077, 1129 ], [ 2714, 36, 2469, 1129 ], [ 1738, 561, 2558, 1129 ], [ 1738, 1084, 2568, 1129 ], [ 2609, 2375, 1652, 2793 ], [ 2714, 2223, 2282, 1129 ], [ 1738, 561, 1084, 2625 ], [ 1738, 561, 3851, 2638 ], [ 2714, 2756, 3851, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2752, 1674, 2638 ], [ 188, 3693, 3719, 3721 ], [ 1738, 1308, 2931, 1129 ], [ 2714, 664, 1200, 1195 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
80	HOMO	O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -7.099 eV.	[ [ 2700, 6, 3635, 2458 ], [ 2714, 3248, 2236, 2458 ], [ 1528, 1647, 3996, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2026, 2458 ], [ 1528, 1936, 2235, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 444, 2458 ], [ 1528, 2765, 576, 2458 ], [ 1528, 3724, 3492, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2014, 2458 ], [ 1528, 3724, 281, 113 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1304, 113 ], [ 1528, 3199, 3322, 1974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 576 ], [ 3542, 1722, 3322, 113 ], [ 1528, 1854, 118, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 2812, 2458 ], [ 2885, 2287, 13, 1974 ], [ 3542, 1722, 1147, 2458 ], [ 1528, 1854, 1147, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1831, 2127 ], [ 2885, 2287, 13, 734 ], [ 1528, 1647, 1030, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2127 ] ]	[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]
80	LUMO	O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O	Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -1.336 eV.	[ [ 2700, 6, 3635, 2458 ], [ 2714, 3248, 2236, 2458 ], [ 1528, 1647, 3996, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2026, 2458 ], [ 1528, 1936, 2235, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 444, 2458 ], [ 1528, 2765, 576, 2458 ], [ 1528, 3724, 3492, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2014, 2458 ], [ 1528, 3724, 281, 113 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1304, 113 ], [ 1528, 3199, 3322, 1974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 576 ], [ 3542, 1722, 3322, 113 ], [ 1528, 1854, 118, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 2812, 2458 ], [ 2885, 2287, 13, 1974 ], [ 3542, 1722, 1147, 2458 ], [ 1528, 1854, 1147, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1831, 2127 ], [ 2885, 2287, 13, 734 ], [ 1528, 1647, 1030, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2127 ] ]	[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]
80	HOMO-LUMO Gap	O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O	I need to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 5.763 eV.	[ [ 2700, 6, 3635, 2458 ], [ 2714, 3248, 2236, 2458 ], [ 1528, 1647, 3996, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2026, 2458 ], [ 1528, 1936, 2235, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 444, 2458 ], [ 1528, 2765, 576, 2458 ], [ 1528, 3724, 3492, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2014, 2458 ], [ 1528, 3724, 281, 113 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1304, 113 ], [ 1528, 3199, 3322, 1974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 576 ], [ 3542, 1722, 3322, 113 ], [ 1528, 1854, 118, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 2812, 2458 ], [ 2885, 2287, 13, 1974 ], [ 3542, 1722, 1147, 2458 ], [ 1528, 1854, 1147, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1831, 2127 ], [ 2885, 2287, 13, 734 ], [ 1528, 1647, 1030, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2127 ] ]	[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]
80	SCF Energy	O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O	I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.528e+05 eV.	[ [ 2700, 6, 3635, 2458 ], [ 2714, 3248, 2236, 2458 ], [ 1528, 1647, 3996, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2026, 2458 ], [ 1528, 1936, 2235, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 444, 2458 ], [ 1528, 2765, 576, 2458 ], [ 1528, 3724, 3492, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2014, 2458 ], [ 1528, 3724, 281, 113 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1304, 113 ], [ 1528, 3199, 3322, 1974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 576 ], [ 3542, 1722, 3322, 113 ], [ 1528, 1854, 118, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 2812, 2458 ], [ 2885, 2287, 13, 1974 ], [ 3542, 1722, 1147, 2458 ], [ 1528, 1854, 1147, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1831, 2127 ], [ 2885, 2287, 13, 734 ], [ 1528, 1647, 1030, 2458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2127 ] ]	[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]
112	HOMO	Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21	I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -8.808 eV.	[ [ 1589, 20, 67, 176 ], [ 2714, 1715, 2384, 961 ], [ 2609, 4052, 2384, 961 ], [ 2714, 3047, 325, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2096, 3698 ], [ 2714, 825, 176, 3698 ], [ 2714, 3805, 3517, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 1759, 1861 ], [ 763, 729, 2776, 3698 ], [ 1528, 208, 3888, 3698 ], [ 763, 94, 1665, 3514 ], [ 2926, 178, 754, 3514 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1463, 3517, 949 ], [ 1738, 561, 3163, 1481 ], [ 1738, 561, 4040, 753 ], [ 2714, 2862, 2112, 679 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 673, 3763 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2280, 3763 ], [ 2357, 2074, 1497, 3763 ], [ 1513, 3941, 961, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 961, 2993 ], [ 3948, 3720, 3163, 599 ], [ 2521, 585, 2617, 599 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 3163, 599 ], [ 2885, 2616, 1867, 4006 ], [ 2521, 1658, 1529, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 169, 2993 ], [ 2885, 2616, 3291, 599 ], [ 1738, 561, 2112, 753 ], [ 1738, 561, 3782, 771 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 3434, 2811, 3514 ], [ 2926, 653, 3572, 3698 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 2787, 961 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
112	LUMO	Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21	What is the LUMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -4.822 eV.	[ [ 1589, 20, 67, 176 ], [ 2714, 1715, 2384, 961 ], [ 2609, 4052, 2384, 961 ], [ 2714, 3047, 325, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2096, 3698 ], [ 2714, 825, 176, 3698 ], [ 2714, 3805, 3517, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 1759, 1861 ], [ 763, 729, 2776, 3698 ], [ 1528, 208, 3888, 3698 ], [ 763, 94, 1665, 3514 ], [ 2926, 178, 754, 3514 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1463, 3517, 949 ], [ 1738, 561, 3163, 1481 ], [ 1738, 561, 4040, 753 ], [ 2714, 2862, 2112, 679 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 673, 3763 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2280, 3763 ], [ 2357, 2074, 1497, 3763 ], [ 1513, 3941, 961, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 961, 2993 ], [ 3948, 3720, 3163, 599 ], [ 2521, 585, 2617, 599 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 3163, 599 ], [ 2885, 2616, 1867, 4006 ], [ 2521, 1658, 1529, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 169, 2993 ], [ 2885, 2616, 3291, 599 ], [ 1738, 561, 2112, 753 ], [ 1738, 561, 3782, 771 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 3434, 2811, 3514 ], [ 2926, 653, 3572, 3698 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 2787, 961 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
112	HOMO-LUMO Gap	Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21	What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 3.986 eV.	[ [ 1589, 20, 67, 176 ], [ 2714, 1715, 2384, 961 ], [ 2609, 4052, 2384, 961 ], [ 2714, 3047, 325, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2096, 3698 ], [ 2714, 825, 176, 3698 ], [ 2714, 3805, 3517, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 1759, 1861 ], [ 763, 729, 2776, 3698 ], [ 1528, 208, 3888, 3698 ], [ 763, 94, 1665, 3514 ], [ 2926, 178, 754, 3514 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1463, 3517, 949 ], [ 1738, 561, 3163, 1481 ], [ 1738, 561, 4040, 753 ], [ 2714, 2862, 2112, 679 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 673, 3763 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2280, 3763 ], [ 2357, 2074, 1497, 3763 ], [ 1513, 3941, 961, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 961, 2993 ], [ 3948, 3720, 3163, 599 ], [ 2521, 585, 2617, 599 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 3163, 599 ], [ 2885, 2616, 1867, 4006 ], [ 2521, 1658, 1529, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 169, 2993 ], [ 2885, 2616, 3291, 599 ], [ 1738, 561, 2112, 753 ], [ 1738, 561, 3782, 771 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 3434, 2811, 3514 ], [ 2926, 653, 3572, 3698 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 2787, 961 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
112	SCF Energy	Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21	I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -4.381e+05 eV.	[ [ 1589, 20, 67, 176 ], [ 2714, 1715, 2384, 961 ], [ 2609, 4052, 2384, 961 ], [ 2714, 3047, 325, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2096, 3698 ], [ 2714, 825, 176, 3698 ], [ 2714, 3805, 3517, 1861 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 1759, 1861 ], [ 763, 729, 2776, 3698 ], [ 1528, 208, 3888, 3698 ], [ 763, 94, 1665, 3514 ], [ 2926, 178, 754, 3514 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1463, 3517, 949 ], [ 1738, 561, 3163, 1481 ], [ 1738, 561, 4040, 753 ], [ 2714, 2862, 2112, 679 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 673, 3763 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2280, 3763 ], [ 2357, 2074, 1497, 3763 ], [ 1513, 3941, 961, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 961, 2993 ], [ 3948, 3720, 3163, 599 ], [ 2521, 585, 2617, 599 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 3163, 599 ], [ 2885, 2616, 1867, 4006 ], [ 2521, 1658, 1529, 2993 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 169, 2993 ], [ 2885, 2616, 3291, 599 ], [ 1738, 561, 2112, 753 ], [ 1738, 561, 3782, 771 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 3434, 2811, 3514 ], [ 2926, 653, 3572, 3698 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 2787, 961 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
118	HOMO	Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O	Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.657 eV.	[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]
118	LUMO	Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O	I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -1.007 eV.	[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]
118	HOMO-LUMO Gap	Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O	Could you give me the HOMO-LUMO Gap value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 4.650 eV.	[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]
118	SCF Energy	Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O	I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -4.587e+05 eV.	[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]
129	HOMO	c1ncc2c(n1)NCCN2	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.472 eV.	[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
129	LUMO	c1ncc2c(n1)NCCN2	Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.419 eV.	[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
129	HOMO-LUMO Gap	c1ncc2c(n1)NCCN2	What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 5.053 eV.	[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
129	SCF Energy	c1ncc2c(n1)NCCN2	Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -1.231e+05 eV.	[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
132	HOMO	CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O	Please provide the HOMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.799 eV.	[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]
132	LUMO	CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O	I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is 0.229 eV.	[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]
132	HOMO-LUMO Gap	CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O	I would like to know the HOMO-LUMO Gap of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 6.027 eV.	[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]
132	SCF Energy	CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O	I would like to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.150e+05 eV.	[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]
137	HOMO	CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1	Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.799 eV.	[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]
137	LUMO	CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1	I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -2.522 eV.	[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]
137	HOMO-LUMO Gap	CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1	What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 3.276 eV.	[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]
137	SCF Energy	CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1	Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -2.314e+05 eV.	[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]
138	HOMO	c1ncc2c(n1)[N]CC[N]2	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.514 eV.	[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]
138	LUMO	c1ncc2c(n1)[N]CC[N]2	Please provide me with the LUMO value of this molecule. Determine the LUMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -3.301 eV.	[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]
138	HOMO-LUMO Gap	c1ncc2c(n1)[N]CC[N]2	What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 3.214 eV.	[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]
138	SCF Energy	c1ncc2c(n1)[N]CC[N]2	What is the SCF Energy of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -1.228e+05 eV.	[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]
139	HOMO	O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -7.012 eV.	[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]	[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
139	LUMO	O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	I need to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is 0.473 eV.	[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]	[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
139	HOMO-LUMO Gap	O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 7.486 eV.	[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]	[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
139	SCF Energy	O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	I need to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -5.077e+05 eV.	[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]	[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
141	HOMO	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.679 eV.	[ [ 1589, 20, 67, 3478 ], [ 2714, 1715, 2464, 867 ], [ 2609, 4052, 2464, 867 ], [ 2714, 1725, 3984, 458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 458 ], [ 2714, 3422, 3478, 32 ], [ 2714, 3805, 3478, 32 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 2772, 32 ], [ 763, 1785, 3531, 3133 ], [ 2714, 3220, 3531, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 92, 882, 3636 ], [ 2357, 1154, 2760, 3636 ], [ 2714, 3718, 783, 2520 ], [ 1738, 561, 783, 9 ], [ 1738, 561, 2462, 2454 ], [ 2714, 2862, 2462, 2454 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1344, 2702, 1873 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1386, 1873 ], [ 2885, 2616, 2023, 1873 ], [ 1738, 561, 2462, 2454 ], [ 1738, 561, 3664, 9 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 1702, 6, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 867 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]
141	LUMO	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2	I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -1.148 eV.	[ [ 1589, 20, 67, 3478 ], [ 2714, 1715, 2464, 867 ], [ 2609, 4052, 2464, 867 ], [ 2714, 1725, 3984, 458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 458 ], [ 2714, 3422, 3478, 32 ], [ 2714, 3805, 3478, 32 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 2772, 32 ], [ 763, 1785, 3531, 3133 ], [ 2714, 3220, 3531, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 92, 882, 3636 ], [ 2357, 1154, 2760, 3636 ], [ 2714, 3718, 783, 2520 ], [ 1738, 561, 783, 9 ], [ 1738, 561, 2462, 2454 ], [ 2714, 2862, 2462, 2454 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1344, 2702, 1873 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1386, 1873 ], [ 2885, 2616, 2023, 1873 ], [ 1738, 561, 2462, 2454 ], [ 1738, 561, 3664, 9 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 1702, 6, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 867 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]
141	HOMO-LUMO Gap	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2	I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 4.531 eV.	[ [ 1589, 20, 67, 3478 ], [ 2714, 1715, 2464, 867 ], [ 2609, 4052, 2464, 867 ], [ 2714, 1725, 3984, 458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 458 ], [ 2714, 3422, 3478, 32 ], [ 2714, 3805, 3478, 32 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 2772, 32 ], [ 763, 1785, 3531, 3133 ], [ 2714, 3220, 3531, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 92, 882, 3636 ], [ 2357, 1154, 2760, 3636 ], [ 2714, 3718, 783, 2520 ], [ 1738, 561, 783, 9 ], [ 1738, 561, 2462, 2454 ], [ 2714, 2862, 2462, 2454 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1344, 2702, 1873 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1386, 1873 ], [ 2885, 2616, 2023, 1873 ], [ 1738, 561, 2462, 2454 ], [ 1738, 561, 3664, 9 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 1702, 6, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 867 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]
141	SCF Energy	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2	Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -2.983e+05 eV.	[ [ 1589, 20, 67, 3478 ], [ 2714, 1715, 2464, 867 ], [ 2609, 4052, 2464, 867 ], [ 2714, 1725, 3984, 458 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 458 ], [ 2714, 3422, 3478, 32 ], [ 2714, 3805, 3478, 32 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 2772, 32 ], [ 763, 1785, 3531, 3133 ], [ 2714, 3220, 3531, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 92, 882, 3636 ], [ 2357, 1154, 2760, 3636 ], [ 2714, 3718, 783, 2520 ], [ 1738, 561, 783, 9 ], [ 1738, 561, 2462, 2454 ], [ 2714, 2862, 2462, 2454 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1344, 2702, 1873 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1386, 1873 ], [ 2885, 2616, 2023, 1873 ], [ 1738, 561, 2462, 2454 ], [ 1738, 561, 3664, 9 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 1702, 6, 3133 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 867 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]
142	HOMO	NCc1c[nH]c2[nH]c(N)nc(=O)c12	I would like to know the HOMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.456 eV.	[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]
142	LUMO	NCc1c[nH]c2[nH]c(N)nc(=O)c12	I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.065 eV.	[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]
142	HOMO-LUMO Gap	NCc1c[nH]c2[nH]c(N)nc(=O)c12	I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 5.391 eV.	[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]
142	SCF Energy	NCc1c[nH]c2[nH]c(N)nc(=O)c12	I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -1.690e+05 eV.	[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]
143	HOMO	CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	I would like to know the HOMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.157 eV.	[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]	[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]
143	LUMO	CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.299 eV.	[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]	[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]
143	HOMO-LUMO Gap	CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 4.857 eV.	[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]	[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]
143	SCF Energy	CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	I would like to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.076e+05 eV.	[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]	[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]
155	HOMO	CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.849 eV.	[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]	[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
155	LUMO	CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.585 eV.	[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]	[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
155	HOMO-LUMO Gap	CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	I need to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 6.264 eV.	[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]	[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
155	SCF Energy	CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.947e+05 eV.	[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]	[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
171	HOMO	Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.940 eV.	[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]
171	LUMO	Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.359 eV.	[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]
171	HOMO-LUMO Gap	Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	I would like to know the HOMO-LUMO Gap of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 5.581 eV.	[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]
171	SCF Energy	Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -2.598e+05 eV.	[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]
172	HOMO	Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C	I would like to know the HOMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.921 eV.	[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]
172	LUMO	Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C	I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -0.327 eV.	[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]
172	HOMO-LUMO Gap	Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 5.595 eV.	[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]
172	SCF Energy	Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C	Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -4.143e+05 eV.	[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]
173	HOMO	CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.414 eV.	[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]
173	LUMO	CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is 0.190 eV.	[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]
173	HOMO-LUMO Gap	CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 6.604 eV.	[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]
173	SCF Energy	CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.150e+05 eV.	[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]	[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]
178	HOMO	Nc1nc(=O)c2c([nH]1)NCC(CO)=N2	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -5.891 eV.	[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]
178	LUMO	Nc1nc(=O)c2c([nH]1)NCC(CO)=N2	Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is -1.162 eV.	[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]
178	HOMO-LUMO Gap	Nc1nc(=O)c2c([nH]1)NCC(CO)=N2	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 4.729 eV.	[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]
178	SCF Energy	Nc1nc(=O)c2c([nH]1)NCC(CO)=N2	Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -1.895e+05 eV.	[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]	[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]
201	HOMO	CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O	Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO for the input molecule is -6.993 eV.	[ [ 188, 1036, 1092, 3277 ], [ 2521, 1933, 711, 1916 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 711, 1916 ], [ 2357, 1462, 3116, 2911 ], [ 1528, 331, 1000, 2911 ], [ 1528, 3724, 23, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2155, 2911 ], [ 1528, 2000, 578, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 3729, 2911 ], [ 1528, 1936, 3541, 2911 ], [ 3542, 1722, 792, 2911 ], [ 1528, 1854, 949, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2911 ], [ 2885, 2287, 3473, 2911 ], [ 1528, 536, 924, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1393, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 3487 ], [ 1528, 1854, 4082, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1950, 2911 ], [ 2885, 2287, 3204, 3759 ], [ 3542, 1722, 1023, 2911 ], [ 1528, 3635, 1023, 2504 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2057, 2504 ] ]	[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]
201	LUMO	CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O	I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.	The LUMO for the input molecule is 0.220 eV.	[ [ 188, 1036, 1092, 3277 ], [ 2521, 1933, 711, 1916 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 711, 1916 ], [ 2357, 1462, 3116, 2911 ], [ 1528, 331, 1000, 2911 ], [ 1528, 3724, 23, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2155, 2911 ], [ 1528, 2000, 578, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 3729, 2911 ], [ 1528, 1936, 3541, 2911 ], [ 3542, 1722, 792, 2911 ], [ 1528, 1854, 949, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2911 ], [ 2885, 2287, 3473, 2911 ], [ 1528, 536, 924, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1393, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 3487 ], [ 1528, 1854, 4082, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1950, 2911 ], [ 2885, 2287, 3204, 3759 ], [ 3542, 1722, 1023, 2911 ], [ 1528, 3635, 1023, 2504 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2057, 2504 ] ]	[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]
201	HOMO-LUMO Gap	CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O	Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.	The HOMO-LUMO Gap for the input molecule is 7.214 eV.	[ [ 188, 1036, 1092, 3277 ], [ 2521, 1933, 711, 1916 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 711, 1916 ], [ 2357, 1462, 3116, 2911 ], [ 1528, 331, 1000, 2911 ], [ 1528, 3724, 23, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2155, 2911 ], [ 1528, 2000, 578, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 3729, 2911 ], [ 1528, 1936, 3541, 2911 ], [ 3542, 1722, 792, 2911 ], [ 1528, 1854, 949, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2911 ], [ 2885, 2287, 3473, 2911 ], [ 1528, 536, 924, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1393, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 3487 ], [ 1528, 1854, 4082, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1950, 2911 ], [ 2885, 2287, 3204, 3759 ], [ 3542, 1722, 1023, 2911 ], [ 1528, 3635, 1023, 2504 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2057, 2504 ] ]	[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]
201	SCF Energy	CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O	Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.	The SCF Energy for the input molecule is -3.893e+05 eV.	[ [ 188, 1036, 1092, 3277 ], [ 2521, 1933, 711, 1916 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 711, 1916 ], [ 2357, 1462, 3116, 2911 ], [ 1528, 331, 1000, 2911 ], [ 1528, 3724, 23, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2155, 2911 ], [ 1528, 2000, 578, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 3729, 2911 ], [ 1528, 1936, 3541, 2911 ], [ 3542, 1722, 792, 2911 ], [ 1528, 1854, 949, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2911 ], [ 2885, 2287, 3473, 2911 ], [ 1528, 536, 924, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1393, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 3487 ], [ 1528, 1854, 4082, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1950, 2911 ], [ 2885, 2287, 3204, 3759 ], [ 3542, 1722, 1023, 2911 ], [ 1528, 3635, 1023, 2504 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2057, 2504 ] ]	[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]

13

HOMO

C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O

I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.338 eV.

[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]

[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]

13

LUMO

C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O

I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.280 eV.

[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]

[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]

13

HOMO-LUMO Gap

C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 6.057 eV.

[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]

[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]

13

SCF Energy

C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O

I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -2.429e+05 eV.

[ [ 188, 1643, 969, 2826 ], [ 3656, 2773, 1322, 2826 ], [ 763, 3928, 1322, 2826 ], [ 763, 2331, 519, 2826 ], [ 1528, 255, 1692, 2826 ], [ 1528, 2218, 522, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1692, 2826 ], [ 763, 2331, 144, 2826 ], [ 1528, 1686, 3828, 2826 ], [ 763, 1885, 1604, 3618 ], [ 2714, 1235, 1211, 3618 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3149, 2948 ], [ 763, 279, 1211, 2078 ], [ 763, 3928, 832, 2826 ], [ 3656, 1918, 2948, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3538, 2826 ], [ 1528, 1146, 677, 2826 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1844, 2826 ], [ 763, 2331, 3751, 1322 ], [ 1528, 2332, 417, 1322 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 417, 1137 ] ]

[C][C@@][C][C][C@@H1][C@@H1][Branch1][P][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]

14

HOMO

O=C1CCCCCNC(=O)CCCCCN1

Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.471 eV.

[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]

14

LUMO

O=C1CCCCCNC(=O)CCCCCN1

I need to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is 0.778 eV.

[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]

14

HOMO-LUMO Gap

O=C1CCCCCNC(=O)CCCCCN1

Please provide the HOMO-LUMO Gap value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 7.249 eV.

[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]

14

SCF Energy

O=C1CCCCCNC(=O)CCCCCN1

Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -1.988e+05 eV.

[ [ 2700, 6, 76, 2017 ], [ 2714, 352, 76, 2017 ], [ 763, 279, 2823, 2017 ], [ 763, 301, 697, 2017 ], [ 763, 301, 1092, 2017 ], [ 763, 301, 2315, 2017 ], [ 763, 3626, 1048, 2017 ], [ 2793, 4085, 1821, 2017 ], [ 2714, 352, 3416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 757, 2017 ], [ 763, 279, 2405, 2017 ], [ 763, 301, 958, 2017 ], [ 763, 301, 3105, 2017 ], [ 763, 301, 859, 2017 ], [ 763, 3626, 2734, 2017 ], [ 2793, 4085, 2416, 2017 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][#C]

22

HOMO

NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O

I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.370 eV.

[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]

[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]

22

LUMO

NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O

I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.702 eV.

[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]

[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]

22

HOMO-LUMO Gap

NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 5.668 eV.

[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]

[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]

22

SCF Energy

NC1=N[C@H]2[C@H](C(=O)N1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O

I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.343e+05 eV.

[ [ 1589, 20, 2101, 1853 ], [ 2714, 1590, 2302, 2974 ], [ 2609, 3231, 3981, 2974 ], [ 1528, 545, 3956, 2974 ], [ 1528, 2835, 1853, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 562, 1786, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3841, 2974 ], [ 2793, 3488, 2302, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 738, 2128, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3644, 2974 ], [ 3656, 495, 26, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 2491, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 266, 1225, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 249, 2974 ], [ 1513, 2768, 2970, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1275, 2974 ], [ 3948, 101, 2970, 2974 ], [ 2885, 2287, 3220, 2128 ], [ 1528, 3315, 2739, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1632, 2974 ], [ 2926, 2760, 3879, 2974 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 3061, 2974 ] ]

[N][C][=N][C@H1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][Branch1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][N][Ring2][Ring1][C][O]

23

HOMO

Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2

I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.184 eV.

[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]

23

LUMO

Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2

Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.359 eV.

[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]

23

HOMO-LUMO Gap

Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2

Please provide the HOMO-LUMO Gap value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 4.825 eV.

[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]

23

SCF Energy

Nc1nc(=O)c2c([nH]1)N(O)[C@H](O)[C@@H]([C@@H](O)[C@@H](O)CO)N2

I need to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -2.931e+05 eV.

[ [ 1589, 20, 67, 2275 ], [ 2714, 1715, 551, 2451 ], [ 2609, 4052, 551, 2451 ], [ 2714, 3047, 864, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3348, 623 ], [ 2714, 267, 2275, 623 ], [ 2714, 786, 2275, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 3605, 2451 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 2794, 2510, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 1193, 623 ], [ 1528, 2921, 123, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2894, 623 ], [ 1528, 4030, 739, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 1523, 1631, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1631, 623 ], [ 1513, 2768, 1891, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 2628, 623 ], [ 3948, 101, 3700, 66 ], [ 2885, 2287, 3220, 301 ], [ 2793, 3066, 2174, 623 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][N][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][N][Ring1][#C]

24

HOMO

CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O

I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.101 eV.

[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]

24

LUMO

CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O

Please provide me with the LUMO value of this molecule. Determine the LUMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -2.601 eV.

[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]

24

HOMO-LUMO Gap

CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 3.499 eV.

[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]

24

SCF Energy

CC(=O)C(=O)C1=N[C@@H]2C(=O)NC(N)=N[C@@H]2N(O)[C@@H]1O

I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -2.719e+05 eV.

[ [ 188, 1036, 75, 2910 ], [ 2521, 3991, 450, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 450, 2910 ], [ 2521, 1895, 2331, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 475, 2910 ], [ 2714, 3126, 4007, 2910 ], [ 2609, 3231, 1326, 2910 ], [ 1528, 2761, 973, 2910 ], [ 2714, 562, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2541, 2910 ], [ 2793, 3488, 2412, 2910 ], [ 2714, 1590, 2412, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2910 ], [ 2609, 3231, 973, 2910 ], [ 1528, 545, 973, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 552, 1289, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 3019, 2726, 2910 ], [ 1528, 3330, 4007, 2910 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1952, 2910 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C@@H1][Ring1][Branch2][N][Branch1][C][O][C@@H1][Ring1][=N][O]

58

HOMO

C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O

I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -7.538 eV.

[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]

[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]

58

LUMO

C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O

I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is 0.068 eV.

[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]

[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]

58

HOMO-LUMO Gap

C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O

What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 7.606 eV.

[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]

[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]

58

SCF Energy

C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O

I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -4.238e+05 eV.

[ [ 188, 1643, 227, -1 ], [ 3656, 2504, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2390, 1904, -1 ], [ 2885, 2287, 1904, -1 ], [ 3542, 3060, 2096, -1 ], [ 333, 717, 158, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 3730, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 2896, -1 ], [ 3542, 936, 3617, -1 ], [ 333, 825, 3617, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 615, 1686, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 1707, 125, -1 ], [ 3542, 2563, 2096, -1 ], [ 763, 1008, 2096, -1 ], [ 1528, 4003, 117, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3034, -1 ] ]

[C][C@][Branch1][Ring1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Ring1][=C][O]

65

HOMO

C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O

What is the HOMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.261 eV.

[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]

[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]

65

LUMO

C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O

Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.337 eV.

[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]

[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]

65

HOMO-LUMO Gap

C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O

Could you give me the HOMO-LUMO Gap value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 5.924 eV.

[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]

[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]

65

SCF Energy

C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CCC2=O

Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -2.425e+05 eV.

[ [ 188, 1643, 3729, 2438 ], [ 3656, 2150, 846, 2438 ], [ 763, 3928, 846, 2438 ], [ 763, 2331, 1635, 2438 ], [ 1528, 1604, 1095, 2438 ], [ 1528, 395, 593, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 218, 1362, 2438 ], [ 1738, 3602, 3033, 2438 ], [ 2714, 3067, 1358, 2438 ], [ 763, 1885, 1063, 2954 ], [ 1528, 354, 107, 2954 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2731, 3501 ], [ 763, 2331, 107, 2954 ], [ 763, 3928, 2529, 2438 ], [ 3656, 3118, 3501, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 1120, 2438 ], [ 1528, 1604, 3791, 2438 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 1853, 2812 ], [ 763, 279, 3602, 870 ], [ 2714, 2094, 3344, 870 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1329, 870 ] ]

[C][C@@][C][C][C@@H1][C@H1][Branch1][P][C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Ring1][O][C][C@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]

76

HOMO

C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.682 eV.

[ [ 3096, 3318, 616, 2277 ], [ 31, 2982, 2845, 1129 ], [ 3656, 665, 2019, 1031 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 1195, 2197 ], [ 763, 368, 4012, 1129 ], [ 2926, 1082, 3437, 1129 ], [ 763, 2276, 1746, 1940 ], [ 763, 2331, 1746, 1031 ], [ 1528, 1686, 2019, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 2277, 1129 ], [ 1528, 1769, 3617, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 2834, 254, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1077, 1129 ], [ 2714, 36, 2469, 1129 ], [ 1738, 561, 2558, 1129 ], [ 1738, 1084, 2568, 1129 ], [ 2609, 2375, 1652, 2793 ], [ 2714, 2223, 2282, 1129 ], [ 1738, 561, 1084, 2625 ], [ 1738, 561, 3851, 2638 ], [ 2714, 2756, 3851, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2752, 1674, 2638 ], [ 188, 3693, 3719, 3721 ], [ 1738, 1308, 2931, 1129 ], [ 2714, 664, 1200, 1195 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]

76

LUMO

C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

I need to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -1.260 eV.

[ [ 3096, 3318, 616, 2277 ], [ 31, 2982, 2845, 1129 ], [ 3656, 665, 2019, 1031 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 1195, 2197 ], [ 763, 368, 4012, 1129 ], [ 2926, 1082, 3437, 1129 ], [ 763, 2276, 1746, 1940 ], [ 763, 2331, 1746, 1031 ], [ 1528, 1686, 2019, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 2277, 1129 ], [ 1528, 1769, 3617, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 2834, 254, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1077, 1129 ], [ 2714, 36, 2469, 1129 ], [ 1738, 561, 2558, 1129 ], [ 1738, 1084, 2568, 1129 ], [ 2609, 2375, 1652, 2793 ], [ 2714, 2223, 2282, 1129 ], [ 1738, 561, 1084, 2625 ], [ 1738, 561, 3851, 2638 ], [ 2714, 2756, 3851, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2752, 1674, 2638 ], [ 188, 3693, 3719, 3721 ], [ 1738, 1308, 2931, 1129 ], [ 2714, 664, 1200, 1195 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]

76

HOMO-LUMO Gap

C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

I am interested in the HOMO-LUMO Gap of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 4.422 eV.

[ [ 3096, 3318, 616, 2277 ], [ 31, 2982, 2845, 1129 ], [ 3656, 665, 2019, 1031 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 6, 1195, 2197 ], [ 763, 368, 4012, 1129 ], [ 2926, 1082, 3437, 1129 ], [ 763, 2276, 1746, 1940 ], [ 763, 2331, 1746, 1031 ], [ 1528, 1686, 2019, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 2277, 1129 ], [ 1528, 1769, 3617, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1513, 2834, 254, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 1077, 1129 ], [ 2714, 36, 2469, 1129 ], [ 1738, 561, 2558, 1129 ], [ 1738, 1084, 2568, 1129 ], [ 2609, 2375, 1652, 2793 ], [ 2714, 2223, 2282, 1129 ], [ 1738, 561, 1084, 2625 ], [ 1738, 561, 3851, 2638 ], [ 2714, 2756, 3851, 1129 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2752, 1674, 2638 ], [ 188, 3693, 3719, 3721 ], [ 1738, 1308, 2931, 1129 ], [ 2714, 664, 1200, 1195 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]

76

SCF Energy

C=C[C@]1(O)CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.025e+05 eV.

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[C][=C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]

80

HOMO

O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -7.099 eV.

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[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]

80

LUMO

O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O

Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -1.336 eV.

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[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]

80

HOMO-LUMO Gap

O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O

I need to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 5.763 eV.

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[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]

80

SCF Energy

O=C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)O[C@@H](CO)[C@H]1O

I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.528e+05 eV.

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[O][=C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O]

112

HOMO

Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21

I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -8.808 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]

112

LUMO

Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21

What is the LUMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -4.822 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]

112

HOMO-LUMO Gap

Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21

What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 3.986 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]

112

SCF Energy

Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[CH]N21

I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -4.381e+05 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][CH1][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]

118

HOMO

Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O

Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.657 eV.

[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]

118

LUMO

Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O

I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -1.007 eV.

[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]

118

HOMO-LUMO Gap

Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O

Could you give me the HOMO-LUMO Gap value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 4.650 eV.

[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]

118

SCF Energy

Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O

I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -4.587e+05 eV.

[ [ 1589, 20, 67, 111 ], [ 2714, 1715, 992, 1680 ], [ 2609, 4052, 992, 1680 ], [ 2714, 1725, 3292, 608 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4065, 1680 ], [ 2714, 825, 111, 683 ], [ 2714, 3805, 3987, 90 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 664, 90 ], [ 763, 729, 737, 683 ], [ 1528, 2559, 1328, 2300 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 948, 2551, 1136 ], [ 2357, 1154, 279, 1136 ], [ 2714, 3718, 3061, 2352 ], [ 1738, 561, 3589, 4044 ], [ 1738, 561, 3998, 1935 ], [ 2714, 2862, 646, 2769 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2521, 1895, 2056, 1640 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2674, 1640 ], [ 2357, 2074, 2878, 1640 ], [ 1513, 3941, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 559, 2863, 2169 ], [ 3948, 3720, 2863, 1560 ], [ 2521, 585, 2646, 263 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2646, 263 ], [ 2885, 2616, 1254, 1635 ], [ 2521, 1658, 3399, 2169 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 741, 1560 ], [ 2885, 2616, 3387, 2169 ], [ 1738, 561, 646, 2504 ], [ 1738, 561, 3664, 4044 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2926, 3216, 2300, 683 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1270, 3377, 683 ], [ 2700, 2739, 280, 683 ], [ 2793, 3795, 3812, 1680 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][C@@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][#Branch2][C][=O][N][Ring2][Ring1][P]

129

HOMO

c1ncc2c(n1)NCCN2

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.472 eV.

[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]

129

LUMO

c1ncc2c(n1)NCCN2

Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.419 eV.

[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]

129

HOMO-LUMO Gap

c1ncc2c(n1)NCCN2

What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 5.053 eV.

[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]

129

SCF Energy

c1ncc2c(n1)NCCN2

Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -1.231e+05 eV.

[ [ 1738, 3912, 2979, -1 ], [ 2609, 114, 2979, -1 ], [ 1738, 2837, 88, -1 ], [ 2714, 2832, 3154, -1 ], [ 2793, 4085, 3305, -1 ], [ 763, 3626, 2174, -1 ], [ 763, 3626, 2174, -1 ], [ 2793, 4085, 138, -1 ], [ 2714, 2914, 3154, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1846, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][N][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2]

132

HOMO

CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O

Please provide the HOMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.799 eV.

[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]

132

LUMO

CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O

I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is 0.229 eV.

[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]

132

HOMO-LUMO Gap

CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O

I would like to know the HOMO-LUMO Gap of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 6.027 eV.

[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]

132

SCF Energy

CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)O[C@@H]2C[C@@H]1O

I would like to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.150e+05 eV.

[ [ 188, 3204, 2308, 2207 ], [ 3948, 1885, 761, 2117 ], [ 3948, 3906, 2756, 855 ], [ 3948, 3906, 2207, 719 ], [ 3948, 559, 1286, 719 ], [ 1513, 145, 1543, 719 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3709, 719 ], [ 31, 1058, 3600, 1264 ], [ 31, 1039, 2068, 1264 ], [ 1528, 454, 3931, 2937 ], [ 1528, 2218, 3879, 3258 ], [ 763, 1885, 3731, 3258 ], [ 2714, 3359, 3731, 1967 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 301, 349, 1284 ], [ 3948, 1305, 2446, 1677 ], [ 3948, 3906, 1781, 1760 ], [ 3948, 3720, 2695, 155 ], [ 2521, 585, 2695, 1328 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2695, 1328 ], [ 2885, 2616, 1254, 2446 ], [ 3542, 2718, 2762, 1967 ], [ 1528, 1171, 86, 3258 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 175, 1877, 1229 ], [ 1528, 1415, 1877, 1229 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3170, 1229 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring1][N][C][C@@H1][Ring1][#C][O]

137

HOMO

CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1

Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.799 eV.

[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]

137

LUMO

CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1

I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -2.522 eV.

[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]

137

HOMO-LUMO Gap

CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1

What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 3.276 eV.

[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]

137

SCF Energy

CC(=O)C(=O)[C@H]1CN[C@H]2N=C(N)NC(=O)[C@@H]2N1

Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -2.314e+05 eV.

[ [ 188, 1036, 839, 3902 ], [ 2521, 3991, 2827, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2827, 725 ], [ 2521, 3417, 1758, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 1937, 3544 ], [ 1528, 2250, 20, 3544 ], [ 763, 729, 20, 3544 ], [ 2793, 3421, 3487, 3544 ], [ 1528, 2121, 3603, 3544 ], [ 2609, 3231, 1544, 3544 ], [ 2714, 1590, 526, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 2101, 2235 ], [ 2793, 3488, 526, 3544 ], [ 2714, 562, 77, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 4039, 3544 ], [ 1528, 3792, 2235, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 523, 2448, 3544 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][C][N][C@H1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][N][Ring1][N]

138

HOMO

c1ncc2c(n1)[N]CC[N]2

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.514 eV.

[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]

138

LUMO

c1ncc2c(n1)[N]CC[N]2

Please provide me with the LUMO value of this molecule. Determine the LUMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -3.301 eV.

[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]

138

HOMO-LUMO Gap

c1ncc2c(n1)[N]CC[N]2

What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 3.214 eV.

[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]

138

SCF Energy

c1ncc2c(n1)[N]CC[N]2

What is the SCF Energy of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -1.228e+05 eV.

[ [ 1738, 3912, 953, -1 ], [ 2609, 2375, 2302, -1 ], [ 2714, 274, 823, -1 ], [ 2714, 2060, 823, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 2837, 1068, -1 ], [ 2609, 114, 953, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2164, 610, -1 ], [ 763, 775, 1007, -1 ], [ 763, 775, 1007, -1 ], [ 2609, 2164, 2354, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH0][C][C][NH0][Ring1][Branch2]

139

HOMO

O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -7.012 eV.

[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]

[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

139

LUMO

O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

I need to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is 0.473 eV.

[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]

[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

139

HOMO-LUMO Gap

O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 7.486 eV.

[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]

[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

139

SCF Energy

O=P(O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

I need to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -5.077e+05 eV.

[ [ 2700, 1691, 1717, 2547 ], [ 3108, 2694, 673, 2547 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 1948 ], [ 562, 2668, 1073, 3879 ], [ 3948, 1752, 2776, 3879 ], [ 1528, 1854, 2658, 3879 ], [ 3542, 1722, 3570, 3879 ], [ 1528, 1936, 3541, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 783, 3879 ], [ 1528, 2000, 3160, 3879 ], [ 1528, 2355, 279, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2853, 3879 ], [ 1528, 3724, 3307, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 956, 3879 ], [ 1528, 3199, 3227, 3105 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4025, 3775 ], [ 3542, 1722, 3227, 2836 ], [ 1528, 1854, 3281, 2836 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 867, 2836 ], [ 2885, 2287, 867, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 2836 ], [ 1528, 3724, 3108, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 1010 ], [ 1528, 536, 3816, 3879 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 105, 1010 ] ]

[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

141

HOMO

Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.679 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]

141

LUMO

Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2

I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -1.148 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]

141

HOMO-LUMO Gap

Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2

I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 4.531 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]

141

SCF Energy

Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)=N2

Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -2.983e+05 eV.

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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1]

142

HOMO

NCc1c[nH]c2[nH]c(N)nc(=O)c12

I would like to know the HOMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.456 eV.

[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]

142

LUMO

NCc1c[nH]c2[nH]c(N)nc(=O)c12

I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.065 eV.

[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]

142

HOMO-LUMO Gap

NCc1c[nH]c2[nH]c(N)nc(=O)c12

I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 5.391 eV.

[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]

142

SCF Energy

NCc1c[nH]c2[nH]c(N)nc(=O)c12

I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -1.690e+05 eV.

[ [ 1589, 2678, 2396, -1 ], [ 3948, 36, 3244, -1 ], [ 2714, 2234, 2356, -1 ], [ 1738, 3049, 1360, -1 ], [ 2793, 3127, 1275, -1 ], [ 2714, 2563, 3240, -1 ], [ 2714, 1914, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2714, 1725, 1452, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3824, -1 ], [ 2609, 4052, 3010, -1 ], [ 2714, 1715, 3010, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1589, 20, 67, -1 ], [ 2793, 3795, 748, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][Branch2]

143

HOMO

CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C

I would like to know the HOMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.157 eV.

[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]

[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]

143

LUMO

CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C

I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.299 eV.

[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]

[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]

143

HOMO-LUMO Gap

CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 4.857 eV.

[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]

[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]

143

SCF Energy

CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C

I would like to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.076e+05 eV.

[ [ 188, 3384, 994, 2712 ], [ 1513, 1648, 994, 2712 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 994, 2712 ], [ 3948, 559, 331, 543 ], [ 3948, 3906, 399, 1926 ], [ 3948, 559, 3240, 3622 ], [ 1513, 863, 1993, 30 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 3753, 30 ], [ 1528, 479, 2452, 30 ], [ 763, 2331, 1820, 30 ], [ 763, 2331, 517, 1173 ], [ 1528, 865, 3492, 3769 ], [ 2714, 812, 648, 3237 ], [ 1738, 1405, 952, 3237 ], [ 1738, 1405, 2638, 648 ], [ 2714, 3067, 3229, 648 ], [ 763, 1885, 1520, 3125 ], [ 1528, 354, 3189, 3125 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 403, 2773 ], [ 763, 2331, 3189, 3125 ], [ 763, 3928, 2773, 648 ], [ 3656, 625, 2773, 1057 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 577, 648 ], [ 1528, 3786, 189, 3237 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 722, 3237 ], [ 763, 3928, 3050, 1 ], [ 3656, 2646, 3050, 1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3815, 1 ] ]

[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@H1][C][=C][C][=C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]

155

HOMO

CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.849 eV.

[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]

[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]

155

LUMO

CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.585 eV.

[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]

[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]

155

HOMO-LUMO Gap

CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

I need to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 6.264 eV.

[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]

[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]

155

SCF Energy

CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.947e+05 eV.

[ [ 188, 1036, 3997, 1402 ], [ 2521, 3347, 2433, 2447 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2433, 1402 ], [ 562, 3431, 3190, 614 ], [ 1528, 1936, 696, 2560 ], [ 3542, 1722, 1409, 1607 ], [ 1528, 1854, 1409, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1372, 1607 ], [ 2885, 2287, 13, 614 ], [ 1528, 2765, 485, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 2251, 1607 ], [ 1528, 460, 822, 1607 ], [ 3542, 1722, 1913, 1607 ], [ 1528, 1854, 1913, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2335 ], [ 2885, 2287, 13, 2335 ], [ 1528, 536, 155, 3713 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1652, 2335 ], [ 1528, 3724, 3883, 3239 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1782, 3713 ], [ 1528, 536, 3633, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3058, 1607 ], [ 1528, 536, 2275, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1599, 1607 ], [ 1528, 536, 1266, 1607 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 835, 2560 ] ]

[C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]

171

HOMO

Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.940 eV.

[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]

171

LUMO

Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C

I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.359 eV.

[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]

171

HOMO-LUMO Gap

Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C

I would like to know the HOMO-LUMO Gap of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 5.581 eV.

[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]

171

SCF Energy

Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C

I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -2.598e+05 eV.

[ [ 188, 777, 3141, 3764 ], [ 2714, 3951, 2195, 3080 ], [ 1738, 1308, 2897, 3080 ], [ 2714, 1431, 970, 3424 ], [ 2714, 1581, 3764, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 565, 3424 ], [ 2714, 3951, 2195, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 3080 ], [ 2926, 3337, 809, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2303, 3424 ], [ 3542, 1722, 3412, 3424 ], [ 1528, 1854, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 3653, 1070 ], [ 2885, 2287, 3653, 1070 ], [ 1528, 536, 2030, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 4064, 1070 ], [ 1528, 536, 2249, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1248, 3424 ], [ 1738, 2157, 2062, 3424 ], [ 2609, 2375, 237, 3424 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=N][Ring1][P]

172

HOMO

Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C

I would like to know the HOMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.921 eV.

[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]

172

LUMO

Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C

I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -0.327 eV.

[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]

172

HOMO-LUMO Gap

Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 5.595 eV.

[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]

172

SCF Energy

Cc1cc2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2cc1C

Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -4.143e+05 eV.

[ [ 188, 777, 3141, 3537 ], [ 2714, 3951, 2195, 1815 ], [ 1738, 1308, 2897, 1815 ], [ 2714, 1431, 4085, 3629 ], [ 2714, 1581, 3537, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 3581, 2220 ], [ 2714, 3951, 2195, 1815 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 3141, 1815 ], [ 2926, 2683, 3608, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 2259, 2589 ], [ 3542, 1722, 2200, 2589 ], [ 1528, 1854, 3522, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 3314, 3611 ], [ 562, 2668, 1039, 246 ], [ 3108, 2694, 673, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2798, 3114 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 673, 3114 ], [ 2885, 2078, 673, 3114 ], [ 1528, 536, 1534, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2223, 3611 ], [ 1528, 2355, 2003, 2589 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 407, 2589 ], [ 1738, 2157, 1717, 2589 ], [ 2609, 2375, 1608, 2220 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=N][Ring2][Ring1][Branch1]

173

HOMO

CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.414 eV.

[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]

173

LUMO

CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O

Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is 0.190 eV.

[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]

173

HOMO-LUMO Gap

CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 6.604 eV.

[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]

173

SCF Energy

CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O

I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.150e+05 eV.

[ [ 188, 3204, 2308, 1357 ], [ 3948, 1885, 818, 3069 ], [ 3948, 3906, 818, 1906 ], [ 3948, 3906, 3627, 1111 ], [ 3948, 559, 1357, 2915 ], [ 1513, 145, 377, 199 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 3894, 2915 ], [ 31, 1058, 3766, 199 ], [ 31, 1039, 3261, 1454 ], [ 1528, 3640, 2740, 1454 ], [ 3542, 1722, 2740, 1454 ], [ 1528, 0, 1460, 750 ], [ 763, 147, 1460, 750 ], [ 1528, 709, 3704, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3542, 2570, 961, 750 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3768, 247, 1673 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1217, 2273, 1673 ], [ 31, 2596, 2365, 2150 ], [ 31, 2596, 253, 2845 ], [ 3948, 1305, 2234, 3524 ], [ 3948, 3906, 2234, 3524 ], [ 3948, 3720, 3839, 3524 ], [ 2521, 585, 2234, 3524 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 2234, 3524 ], [ 2885, 2616, 1254, 3524 ] ]

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]

178

HOMO

Nc1nc(=O)c2c([nH]1)NCC(CO)=N2

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -5.891 eV.

[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]

178

LUMO

Nc1nc(=O)c2c([nH]1)NCC(CO)=N2

Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is -1.162 eV.

[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]

178

HOMO-LUMO Gap

Nc1nc(=O)c2c([nH]1)NCC(CO)=N2

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 4.729 eV.

[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]

178

SCF Energy

Nc1nc(=O)c2c([nH]1)NCC(CO)=N2

Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -1.895e+05 eV.

[ [ 1589, 20, 67, 3310 ], [ 2714, 1715, 2464, 563 ], [ 2609, 4052, 2464, 563 ], [ 2714, 1725, 3984, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 2115, 563 ], [ 2714, 3422, 3310, 563 ], [ 2714, 3805, 3310, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 4085, 3273, 563 ], [ 763, 1785, 2011, 563 ], [ 2714, 3606, 2011, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 282, 2394, 563 ], [ 2885, 2287, 1482, 563 ], [ 2609, 1702, 3512, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2793, 3795, 562, 563 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]

[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][Ring1][=N]

201

HOMO

CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O

Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO for the input molecule is -6.993 eV.

[ [ 188, 1036, 1092, 3277 ], [ 2521, 1933, 711, 1916 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 711, 1916 ], [ 2357, 1462, 3116, 2911 ], [ 1528, 331, 1000, 2911 ], [ 1528, 3724, 23, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2155, 2911 ], [ 1528, 2000, 578, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 562, 2501, 3729, 2911 ], [ 1528, 1936, 3541, 2911 ], [ 3542, 1722, 792, 2911 ], [ 1528, 1854, 949, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 308, 2911 ], [ 2885, 2287, 3473, 2911 ], [ 1528, 536, 924, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 1393, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3006, 2019 ], [ 1528, 3724, 666, 3487 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3488, 3487 ], [ 1528, 1854, 4082, 2911 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 2421, 1950, 2911 ], [ 2885, 2287, 3204, 3759 ], [ 3542, 1722, 1023, 2911 ], [ 1528, 3635, 1023, 2504 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2057, 2504 ] ]

[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]

201

LUMO

CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O

I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.

The LUMO for the input molecule is 0.220 eV.

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[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]

201

HOMO-LUMO Gap

CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O

Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.

The HOMO-LUMO Gap for the input molecule is 7.214 eV.

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[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]

201

SCF Energy

CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O

Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.

The SCF Energy for the input molecule is -3.893e+05 eV.

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[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]

Datasets:

QizhiPei
/

e3fp-pubchemqc-prop

3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling

Models trained or fine-tuned on QizhiPei/e3fp-pubchemqc-prop

QizhiPei/3d-molt5-base-pubchemqc-prop

QizhiPei/3d-molt5-base-3d-molm-generalist

Collection including QizhiPei/e3fp-pubchemqc-prop

3D-MolT5