# systems

unique_id: eefb6400812044865e6420a47c2f78c9
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05383239514811033, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3s1)SC)c(cs4)C)SC)C)SC)SC)c1c(c(co1)SC)SC)non2\t\n", "E_opt": 1.6059125998872332, "Energy": -129894.5523186991, "CAN_SMILES": "CSc1c(SC)c(oc1c1sc2c(c1C)c(SC)c1c(c2SC)c(C)cs1)c1ncc(c2c1non2)c1occ(c1SC)SC\t\n", "Name": "A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D8-SCH3_SCH3_CH3_CH3-S_S-p1", "E_lumo": -3.10405722657162, "InChI": "InChI=1S/C31H27N3O3S8/c1-12-11-44-28-16(12)26(40-5)29-17(27(28)41-6)13(2)24(45-29)23-31(43-8)30(42-7)22(36-23)20-19-18(33-37-34-19)14(9-32-20)21-25(39-4)15(38-3)10-35-21/h9-11H,1-8H3\n", "E_homo": -5.541598763862389, "fold": 0, "KS_gap": 2.4375415372907687, "Unit": "Monomer", "dip": 1.2551685681087599}

data:
  {"Val10": [-3.10405722657162, -1.9862679114626627, -1.2345533725395175, -0.9575686741974833, -0.6742709342977959, -0.4919818593205597, -0.01798672616210675, 0.029660410766560296, 0.13643788952617736, 0.21295630702669804], "Occ10": [-6.875310427074702, -6.744532505841591, -6.691824051112392, -6.5230046122172185, -6.487466542069395, -6.451384244201083, -6.305531215110475, -6.142807126684759, -5.8012225979208765, -5.541598763862389], "dipole": [0.21988568393619998, -0.0247075503422, 1.2355112129496]}


unique_id: 47bbfc2cd9bd0408ef705b18e015e5e7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0631708204535596, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3s1)SC)c(cs4)F)SC)F)SC)SC)c1c(c(co1)SC)SC)non2\t\n", "E_opt": 1.5741596335428767, "Energy": -133156.79892424395, "CAN_SMILES": "CSc1c(SC)c(oc1c1sc2c(c1F)c(SC)c1c(c2SC)c(F)cs1)c1ncc(c2c1non2)c1occ(c1SC)SC\t\n", "Name": "A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D8-SCH3_SCH3_F_F-S_S-p1", "E_lumo": -3.133391100705888, "InChI": "InChI=1S/C29H21F2N3O3S8/c1-38-12-8-35-19(22(12)39-2)10-7-32-18(17-16(10)33-37-34-17)20-28(42-5)29(43-6)21(36-20)27-15(31)14-24(41-4)25-13(11(30)9-44-25)23(40-3)26(14)45-27/h7-9H,1-6H3\n", "E_homo": -5.567313523655416, "fold": 3, "KS_gap": 2.433922422949528, "Unit": "Monomer", "dip": 1.3680678636331545}

data:
  {"Val10": [-3.133391100705888, -2.295879061647913, -1.302010398493924, -1.099666532016729, -0.7703271269638123, -0.5862965232810166, -0.16525474732598228, 0.006285830171628834, 0.10835573914903038, 0.20781335506809262], "Occ10": [-7.162961988738288, -6.892644079972223, -6.80371727044459, -6.717212274273127, -6.650217841881135, -6.541263452239568, -6.492473437097878, -6.182372481964189, -5.933959738947741, -5.567313523655416], "dipole": [0.5201068086467999, 0.8415934512664001, 0.9448910254048]}


unique_id: 7fa62cbbe9c6e31f6eeb8ecc9148d0ad
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06029470539570253, "SMILES": "c12c(c(cnc1c1c(c(c(s1)c1cc(c(c3c(ccn3C)F)n1C)F)SC)SC)c1c(c(cs1)SC)SC)nsn2\t\n", "E_opt": 1.89035593913286, "E_homo_TB": -5.485706576968339, "DeltaU": 0.09635551791228414, "KS_gap": 2.409105638895305, "Name": "A5-SCH3_SCH3_SCH3_SCH3-S_S_S-D3-F_F-NCH3_NCH3-p1", "InChI": "InChI=1S/C27H23F2N5S7/c1-33-8-7-13(28)20(33)21-14(29)9-15(34(21)2)23-26(37-5)27(38-6)25(40-23)19-18-17(31-41-32-18)12(10-30-19)22-24(36-4)16(35-3)11-39-22/h7-11H,1-6H3\n", "D_homo": -0.030612809277412723, "E_homo": -5.546932195523165, "E_lumo_TB": -3.2693119738976026, "E_gap": 2.2163946030707367, "Energy": -117119.14885595666, "CAN_SMILES": "CSc1c(SC)c(sc1c1ncc(c2c1nsn2)c1scc(c1SC)SC)c1cc(c(n1C)c1c(F)ccn1C)F\t\n", "E_lumo": -3.13782655662786, "V_oc": 1.6857065769683393, "Unit": "Monomer", "fold": 3, "D_lumo": 0.06574270863487142, "dip": 1.4937416769404646}

data:
  {"Val10": [-3.13782655662786, -1.6397853332143946, -1.0935711815472708, -0.6133990637612864, -0.3728231999198556, -0.33622388571708167, -0.11159389408593005, 0.07322583979157225, 0.22294288569764084, 0.3003048561649169], "Occ10": [-7.138362895772259, -6.820533907007649, -6.683905537779301, -6.640557799842485, -6.52033789638683, -6.409696400811753, -6.282700862236031, -6.078588255667253, -5.818610673590447, -5.546932195523165], "dipole": [0.5935081121585999, 1.0677928322666, -0.8595526659785999]}


unique_id: 69a4be21cf233390372dbdb7c318221a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04812414441091186, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3n1C)SC)c(cn4C)F)SC)F)SC)SC)c1c(c(co1)SC)SC)non2\t\n", "E_opt": 1.6557366477063624, "Energy": -116638.16595315498, "CAN_SMILES": "CSc1coc(c1SC)c1cnc(c2c1non2)c1oc(c(c1SC)SC)c1c(F)c2c(n1C)c(SC)c1c(c2SC)n(C)cc1F\t\n", "Name": "A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D8-SCH3_SCH3_F_F-NCH3_NCH3-p1", "E_lumo": -3.0653898470309944, "InChI": "InChI=1S/C31H27F2N5O3S6/c1-37-10-13(32)15-21(37)29(45-6)16-17(33)23(38(2)22(16)28(15)44-5)26-31(47-8)30(46-7)25(40-26)20-19-18(35-41-36-19)12(9-34-20)24-27(43-4)14(42-3)11-39-24/h9-11H,1-8H3\n", "E_homo": -5.204721804880722, "fold": 1, "KS_gap": 2.139331957849728, "Unit": "Monomer", "dip": 2.2579171744339828}

data:
  {"Val10": [-3.0653898470309944, -1.7911078508959009, -1.2015459612919601, -0.7644222561965246, -0.511791748346299, 0.022803141488419748, 0.1236213267087004, 0.21197669712982084, 0.3345639911695953, 0.4102932784754093], "Occ10": [-6.759798093401262, -6.668639950219632, -6.597400541607838, -6.478949378243768, -6.375682168281294, -6.298891636920529, -6.256850045512882, -6.138861475711225, -5.696676452815258, -5.204721804880722], "dipole": [0.455667701531, -1.3518792075438, 1.7501370005219998]}


unique_id: 92137a3cf2a5e6f96be227eea337b283
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.045130737161322224, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3o1)SC)c(co4)SC)SC)SC)SC)SC)c1c(c(co1)SC)SC)non2\t\n", "E_opt": 1.6077874644252006, "Energy": -133988.82651389102, "CAN_SMILES": "CSc1c(SC)c(oc1c1oc2c(c1SC)c(SC)c1c(c2SC)c(SC)co1)c1ncc(c2c1non2)c1occ(c1SC)SC\t\n", "Name": "A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D8-SCH3_SCH3_SCH3_SCH3-O_O-p1", "E_lumo": -3.152303013992823, "InChI": "InChI=1S/C31H27N3O5S8/c1-40-13-10-36-21-15(13)27(43-4)22-16(28(21)44-5)29(45-6)24(37-22)25-31(47-8)30(46-7)23(38-25)19-18-17(33-39-34-18)12(9-32-19)20-26(42-3)14(41-2)11-35-20/h9-11H,1-8H3\n", "E_homo": -5.470549834952766, "fold": 1, "KS_gap": 2.3182468209599425, "Unit": "Monomer", "dip": 2.6844470566957175}

data:
  {"Val10": [-3.152303013992823, -1.948444084888792, -1.21724693102802, -0.8414032672594596, -0.5937524430516933, -0.2276776668658807, -0.017415287055595037, 0.1801937982533599, 0.2692294533250895, 0.31023701206381094], "Occ10": [-6.797050480868621, -6.692313856060831, -6.57990362039417, -6.510106415241668, -6.224359650599788, -6.173855318138562, -6.137528117796032, -6.053499357752785, -5.727153205162549, -5.470549834952766], "dipole": [-0.23657809244199995, -0.289427346147, 2.6582924251634]}


unique_id: 2504af84950657218d3909938655f2cb
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.044885248651699065, "SMILES": "c12c(c(cnc1c1c(c(c(s1)c1c(c3c(c4c(c(c3o1)C)c(co4)F)C)F)SC)SC)c1c(c(cs1)SC)SC)[n]s[n]2\t\n", "E_opt": 1.9092624101467663, "Energy": -120275.49594994854, "CAN_SMILES": "CSc1c(sc(c1SC)c1oc2c(c1F)c(C)c1c(c2C)c(F)co1)c1ncc(c2c1[n]s[n]2)c1scc(c1SC)SC\t\n", "Name": "A5-SCH3_SCH3_SCH3_SCH3-S_S_S-D8-CH3_CH3_F_F-O_O-p1", "E_lumo": -3.160656909502304, "InChI": "InChI=1S/C29H21F2N3O2S7/c1-10-15-13(30)8-35-21(15)11(2)16-17(31)23(36-22(10)16)27-29(40-6)28(39-5)26(42-27)20-19-18(33-43-34-19)12(7-32-20)24-25(38-4)14(37-3)9-41-24/h7-9H,1-6H3\n", "E_homo": -5.685057190982853, "fold": 0, "KS_gap": 2.524400281480549, "Unit": "Monomer", "dip": 2.5364785904467864}

data:
  {"Val10": [-3.160656909502304, -1.970539730340578, -1.378202279362152, -0.9540584054003399, -0.5682825857328855, -0.3893405112366465, -0.316169094217123, 0.017224807353424465, 0.056980642335025006, 0.13877806872427295], "Occ10": [-7.47077718744593, -7.251344570545432, -7.090987872703836, -6.713756428248033, -6.477888134188817, -6.416472035931821, -6.262591647964023, -6.1055547392174, -5.893959001491921, -5.685057190982853], "dipole": [2.1278457937886, -1.3028008882043998, 0.456843259056]}


unique_id: 93803c48b53ec69f3188525d41c1f3f7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05570178566527091, "SMILES": "c12c(c(cnc1c1c(c(c(o1)c1c(c3c(c4c(c(c3s1)SC)c(cs4)OC)SC)OC)SC)SC)c1c(c(co1)SC)SC)non2\t\n", "E_opt": 1.5611934080952778, "Energy": -133988.6019274376, "CAN_SMILES": "CSc1c(SC)c(oc1c1sc2c(c1OC)c(SC)c1c(c2SC)c(OC)cs1)c1ncc(c2c1non2)c1occ(c1SC)SC\t\n", "Name": "A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D8-SCH3_SCH3_OCH3_OCH3-S_S-p1", "E_lumo": -3.0478657144313015, "InChI": "InChI=1S/C31H27N3O5S8/c1-35-13-11-46-27-15(13)25(42-5)28-16(26(27)43-6)21(36-2)29(47-28)23-31(45-8)30(44-7)22(38-23)19-18-17(33-39-34-18)12(9-32-19)20-24(41-4)14(40-3)10-37-20/h9-11H,1-8H3\n", "E_homo": -5.389786441232444, "fold": 4, "KS_gap": 2.341920726801143, "Unit": "Monomer", "dip": 3.669569194752859}

data:
  {"Val10": [-3.0478657144313015, -2.0455615216097587, -1.1448918555892273, -0.9409153059505705, -0.5996845252050053, -0.4143749863790644, 0.05730717896731741, 0.09872290849640436, 0.24884812519283844, 0.37040138656368693], "Occ10": [-6.725919917800924, -6.6431700929008235, -6.612257958377143, -6.4682280921501665, -6.407927660720169, -6.320687957126047, -6.303816897790941, -6.082152947236445, -5.685546995931292, -5.389786441232444], "dipole": [-2.4484827307204, 0.3164916033804, 2.7148671159806]}


unique_id: 820f39233549726399fbc356bb06b184
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.05216644244827981, "SMILES": "c12c(c(cnc1c1c(c(c(s1)c1cc(c(c3c(ccn3C)C)n1C)C)SC)SC)c1c(c(cs1)SC)SC)[n]s[n]2\t\n", "E_opt": 1.8322242551803356, "E_homo_TB": -5.277348994179757, "DeltaU": 0.11570281337561061, "KS_gap": 2.3526964356667923, "Name": "A5-SCH3_SCH3_SCH3_SCH3-S_S_S-D3-CH3_CH3-NCH3_NCH3-p1", "InChI": "InChI=1S/C29H29N5S7/c1-14-9-10-33(3)22(14)23-15(2)11-17(34(23)4)25-28(37-7)29(38-8)27(40-25)21-20-19(31-41-32-20)16(12-30-21)24-26(36-6)18(35-5)13-39-24/h9-13H,1-8H3\n", "D_homo": -0.07001489624069812, "E_homo": -5.417378786661153, "E_lumo_TB": -3.156058185264186, "E_gap": 2.121290808915571, "Energy": -113857.0284840316, "CAN_SMILES": "CSc1c(SC)c(sc1c1ncc(c2c1[n]s[n]2)c1scc(c1SC)SC)c1cc(c(n1C)c1c(C)ccn1C)C\t\n", "E_lumo": -3.064682350994361, "V_oc": 1.477348994179757, "Unit": "Monomer", "fold": 1, "D_lumo": 0.04568791713491249, "dip": 0.7302355078372803}

data:
  {"Val10": [-3.064682350994361, -1.5498244910178363, -1.0097601125922198, -0.5250709047261903, -0.29861775023140613, -0.27018185183594234, 0.11913144801467979, 0.2717056894533069, 0.35750318958813687, 0.3789185503893139], "Occ10": [-7.0187416428091405, -6.497643600442507, -6.462540912471074, -6.364335020309133, -6.316415769520222, -6.226699829797883, -6.092112314521363, -5.936490397848006, -5.771671032698414, -5.417378786661153], "dipole": [0.32199677104179997, -0.33867367489699995, -0.5611257597694]}


unique_id: e43c27a6da09f170392e6d219be7813a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: c60cba841eff2a03619a679687376965
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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data:
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data:
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data:
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calculator: gaussian
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data:
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username: sshil
calculator: gaussian
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data:
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data:
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data:
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data:
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data:
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data:
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calculator: gaussian
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data:
  {"Val10": [-2.218299400092442, -1.9302396676384903, -0.8426005682445317, -0.8135115965844831, -0.2933931641147276, -0.21518764068069615, -0.18699664475945169, -0.15597566469167304, -0.12454651383352888, -0.08751181745436505], "Occ10": [-6.3947845612703995, -6.3501850995764615, -6.281095390460593, -6.25758475293554, -6.233366619373853, -6.084601971978637, -5.770609788643464, -5.486985512111484, -4.825177392612849, -4.689392576351256], "dipole": [-4.871049819224799, -1.650683563034, -3.4273472415104]}


unique_id: 30302a29eea6a26a0fb4fb23c3bbc210
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.6118576761628653, -2.161019432511149, -1.321357693957249, -1.1397761150166463, -0.6208005607599143, -0.5554116001433598, -0.38566697412335693, -0.35791136037850235, -0.3109989308724932, -0.21075218475872431], "Occ10": [-6.5030042434893085, -6.477071792608086, -6.471956052035505, -6.462894660489391, -6.429070907661102, -6.396145130571618, -6.2505914267272775, -5.929088900849378, -5.493706724459503, -5.269648171934863], "dipole": [-5.569719367863599, -0.4804665005546, -2.136676836091]}


unique_id: 98d8fb045411e5638a120d135e045609
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.2463271276975405, -2.0352211949204992, -0.9931611671173557, -0.9335410203379669, -0.3802246969184835, -0.34104030104339467, -0.3234889570576778, -0.2509706133027391, -0.1787788061800928, -0.17132288640941618], "Occ10": [-6.428445045782542, -6.41541079187687, -6.376199184615757, -6.368797687617129, -6.353804213917703, -6.262999818754389, -5.978586412027703, -5.697846542414306, -5.162299254068734, -5.076148005915587], "dipole": [4.418272337070399, 0.47776259115979997, 3.4006627211294]}


unique_id: 8f232f22a956bc5f5f979296f72efdf8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.6585252031946554, -2.1995779665076776, -1.4432919147324386, -1.2848400139125482, -0.525043693340166, -0.4444435679359902, -0.3447410495427086, -0.20171800459863437, -0.16378533248066643, -0.13023369351262162], "Occ10": [-6.551250030910511, -6.531548987428869, -6.476201028255307, -6.4459963897682595, -6.422649020559351, -6.377641388075048, -6.233883635708316, -5.950885221054897, -5.560292986061129, -5.28526750751285], "dipole": [-5.186869893311999, 2.2842795847554, -2.2341240734612]}


unique_id: 11cf7e3de367c773241fd6ff1f53c22f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.513053133508388, -2.284123742885386, -1.230879835426228, -1.1767563886237613, -1.0235018625345251, -1.0161275769219216, -0.9993925745169359, -0.9562625276683137, -0.9183026441643214, -0.8964246898007301], "Occ10": [-7.323100995491688, -7.2920800154239105, -7.242310390385342, -7.146553522965593, -6.515276578586298, -6.402240481041076, -5.993851999587372, -5.823454300302785, -5.152829691732254, -5.073943883647614], "dipole": [4.436231551782599, 0.9379444335867999, 4.351651141013599]}


unique_id: 9347627539acac71bf7e383ebe180209
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.3507916386450862, -2.01821407865527, -1.0767545449842117, -0.9406431920903269, -0.4707297668355289, -0.33554360106647246, -0.31420987442336856, -0.16424792604308067, -0.1204648059298738, -0.06525290368643265], "Occ10": [-6.3353004714211325, -6.298456254744139, -6.274238121182453, -6.25135334553596, -6.20618244473551, -6.088846948198438, -6.064002952758191, -5.6841047924720005, -5.152339886783816, -5.002377938403527], "dipole": [3.5914670182066, -1.464088905682, -2.1432805463736]}


unique_id: fad498b7f9f68bc541ba61c266148c81
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.3622476321613446, -1.998540246559652, -1.1596404268144345, -1.046604329269213, -0.3513806277326542, -0.21298351841272242, -0.12479141630774818, -0.07017816455684313, -0.02854474393956124, 0.0093879281784067], "Occ10": [-6.431411086859198, -6.346674830779318, -6.301721621067064, -6.275299365237403, -6.213992112524504, -6.165936804805471, -5.985688583780062, -5.743452825391145, -5.274192473400932, -5.033970357577818], "dipole": [4.140996061850999, -0.8230887778625999, 5.2116336162408]}


unique_id: 5f26c39dbbddb3c9c2ffb871b87f1eb8
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.805711590200458, -2.4884812519283845, -1.661227905401596, -1.5694983231134538, -1.1896545855993115, -1.1812190559317577, -1.1156124042270081, -1.097870580539121, -1.056754176256302, -1.0473662480778954], "Occ10": [-7.4678111463692725, -7.4491441355565575, -7.411429154526785, -7.2931684708648845, -7.061681209955593, -6.905515065561749, -6.614135544012824, -6.339354967938764, -5.87289738870906, -5.763589251049177], "dipole": [5.0880292707846, 1.178092916635, 3.042853765646]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.338764206022316, -2.11647439358926, -1.1921852444995775, -1.0989318245940711, -0.3826465102746522, -0.32011474519065625, -0.22283404015354336, -0.15439740430225973, -0.11744434208116904, -0.09738955058121036], "Occ10": [-6.318456623472049, -6.291490139921901, -6.205529371470925, -6.067023416606896, -5.974287013035853, -5.866176176361042, -5.815154827565353, -5.734745181863348, -5.415392355481374, -5.226790238946484], "dipole": [3.1084175953667996, 0.5865988840068, 4.9235038314268]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 1476099ca7e9d319d7d9da41285af1a7
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 69712b07d33229eac084c374fd614ce3
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 1832783cfc71655b5644ba05d7a0bd22
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-3.10685999933213, -2.923809005546212, -1.2049745959310303, -0.8637166037994406, -0.5494523066040234, -0.44349116942513733, -0.16909155275541804, 0.15929545378664584, 0.6544066225000079, 0.8017290664359321], "Occ10": [-7.653120685195215, -7.621011249686461, -7.159560565485241, -7.08198090392977, -7.063994177767664, -7.011802739372927, -6.856153611313546, -6.5671959031207905, -5.741384760053294, -5.194490323735561], "dipole": [4.093675105696, -4.5339268635623995, 2.7248226267133995]}


unique_id: 2c6a0457e8152db0f937a6ce9422d46d
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.5607002704370547, -2.2789263681547323, -1.4578227948694507, -1.3824200441959291, -0.8715534829744584, -0.8663288968577798, -0.8453761296190172, -0.8211579960573303, -0.8028447332629312, -0.7478233107216605], "Occ10": [-7.1910985618874825, -7.16154699666502, -7.095994767732319, -7.0730555693137775, -6.441152763055921, -6.251598248010179, -6.121418977269606, -5.847944547724715, -5.164666644652854, -5.009017516593473], "dipole": [-3.2102859457294, 0.2361309993206, -4.986406707260199]}


unique_id: a323cc50c5fa09122ca94301cea168a2
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 1e5c36384e5ffa8deee219e6e089498a
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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unique_id: 1315a7bcd16fef0f84314fdef72ec78f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 1b8947d7ad539ec24e1dcc1a9281d374
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.9133598333128545, -2.700076989653864, -1.00178717648708, -0.6629509977116591, -0.3366048451214228, -0.21224881099006448, 0.15458788400443033, 0.569425463945909, 0.7375374068044498, 0.8477435202031371], "Occ10": [-7.418150366874803, -7.39850374616521, -6.823146200065989, -6.513262936020494, -6.393614471671352, -6.313204825969346, -6.2177200724098425, -6.046506031544523, -5.226246011225998, -4.733175696464463], "dipole": [5.835749687906, 3.6121263296945996, -2.0130353811431996]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: sshil
calculator: gaussian
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data:
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username: sshil
calculator: gaussian
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data:
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calculator: gaussian
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data:
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calculator: gaussian
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data:
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data:
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username: sshil
calculator: gaussian
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data:
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unique_id: 95777d02d89241de56d49f21630f8d6f
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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calculator: gaussian
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data:
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username: sshil
calculator: gaussian
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data:
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calculator: gaussian
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data:
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username: sshil
calculator: gaussian
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data:
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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: sshil
calculator: gaussian
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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calculator: gaussian
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data:
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calculator: gaussian
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data:
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data:
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data:
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data:
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username: sshil
calculator: gaussian
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data:
  {"Val10": [-3.1619902674174982, -2.9917014136770077, -1.757855537174124, -1.4447885409637788, -0.7537009701029239, -0.4804170202602037, -0.47467541780906225, -0.31303978482432077, -0.29445440816967794, -0.27780103992276517], "Occ10": [-7.504219980869876, -7.468382585475784, -7.351155934482811, -7.166417834763382, -6.655333582453716, -6.392308325142182, -6.323517941272582, -5.9134151424993435, -5.430521886110922, -5.266273960067841], "dipole": [2.2394297140616, 1.4118397582075999, -3.2581137260367994]}


unique_id: 4cc9695f9d9586e5e7e1bf7e0e159969
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.1766659794751604, -1.8891776861277203, -0.7621909225425265, -0.7483675384421479, -0.32931219366689235, -0.24367796184820864, -0.1544246156882841, -0.07314420563349915, -0.03349721619599608, -0.0031837321648509674], "Occ10": [-6.150861696947971, -6.080901223479324, -6.048220348864058, -6.003648098556145, -5.964899084857446, -5.894067847036018, -5.549490065809456, -5.272859115485739, -4.768849823542408, -4.60511891383379], "dipole": [2.6614604573777996, -6.1693312288666, 0.623628818957]}


unique_id: a4b4877322b50f6ca1372dc03d940f55
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.4452967823077136, -2.1022700500845404, -1.199096936549767, -1.0460873129347499, -0.5842828807152135, -0.44223944566801643, -0.4208785076388881, -0.24136499403613743, -0.2006839719297084, -0.1812006195362615], "Occ10": [-6.218835739236841, -6.207706282352875, -6.075731060134694, -6.005471261419777, -5.899537335626916, -5.890503155466826, -5.816841933498864, -5.753303347131967, -5.253348551706267, -5.101019212741859], "dipole": [10.1072979579042, 2.1493609111547998, -1.7612380761770001]}


unique_id: f8f5c1d9cb1b3ba06735db1dd674fd82
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.126052801469837, -2.048010546351952, -0.8057019287954897, -0.711768224239374, -0.2468072712410109, -0.19072460464479, -0.14694148453158312, -0.12310431037423741, -0.11265513814088038, -0.07763408432751975], "Occ10": [-5.915646476153341, -5.828270715629098, -5.675097823697935, -5.635913427822846, -5.598089601248975, -5.555476570734816, -5.519802443656871, -5.463502085972455, -4.855055494467604, -4.529498472072073], "dipole": [6.504578630155599, 0.6566595707508001, 1.7087672884513998]}


unique_id: 559fb45001979ef37507da5033066e05
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.6254361577890246, -2.217183733265443, -1.3603516101301674, -1.2425807314167059, -0.5709493015632735, -0.42672895563412716, -0.3581018400806729, -0.3017742710102327, -0.23581387128716652, -0.2024527120212923], "Occ10": [-6.606026550977563, -6.414703295840236, -6.371464403447517, -6.292469749818779, -6.209692713532653, -6.150018143981216, -6.030206411315927, -5.784623652446013, -5.4537604097757315, -5.180449248546987], "dipole": [8.5785627928074, 0.4550719162686, 3.2017965140894]}


unique_id: fa85aa7cb44f4c8c9a19a3fc6cc2c9a0
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: 2c0303c50810c3006390f1dbabb27224
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.3893773840276387, -1.9989484173500176, -1.239995649744391, -1.0728905281687515, -0.39363991022849654, -0.24269835195133144, -0.2125753476223569, -0.16337716169030092, -0.06484473289606714, -0.03874901369869895], "Occ10": [-6.299381441868968, -6.250618638113302, -6.109962983753348, -6.062315846824681, -5.919075110792411, -5.850556840783055, -5.8190460557668375, -5.652349104981563, -5.276505441213003, -5.002187458701357], "dipole": [4.3184167953651995, 0.5330275202632, 7.683173795800199]}


unique_id: 2695202c0073ff3247f729c4836011ec
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.351607980225817, -2.09797065109269, -1.3624196754680191, -1.292840161403712, -0.5540510308421415, -0.48218576035178756, -0.463028944590633, -0.3865921612481854, -0.33815589412481173, -0.32876796594640506], "Occ10": [-6.156385608310918, -6.040492315233138, -5.999920138670807, -5.97202846799583, -5.938095869623444, -5.892135838628288, -5.849305117025934, -5.777929651484018, -5.325295456354694, -5.253266917548194], "dipole": [5.9652956188118, -3.1619317698253995, 6.1265673691149996]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.623095978590929, -2.2212382297830735, -1.6936366661566171, -1.5614981756222899, -1.1012447924061424, -1.0272298224198635, -1.0256243506444258, -0.9192278312891498, -0.8070080753246593, -0.7246392098288997], "Occ10": [-6.237965343611971, -6.20879473779385, -5.994096902061592, -5.900326465821623, -5.860135248663632, -5.805549208298752, -5.727860701199183, -5.69488050133765, -5.589762917125519, -5.313349657889996], "dipole": [-4.764954036914999, 0.0199585521158, -8.5015191672776]}


unique_id: e982d2af9cb00c0f5116ac6463540f01
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
  {"Val10": [-2.4497322382296853, -2.186788615076225, -1.298908300487146, -1.165082704019308, -0.5189211314846833, -0.4395183070655797, -0.2936380665889469, -0.2804405443671288, -0.23034438269626872, -0.19488794670651818], "Occ10": [-6.198508833876638, -6.120629847074899, -6.026015857868175, -5.915809744469488, -5.873849787219913, -5.8334680903597524, -5.761085803534935, -5.704159583971959, -5.468264078526719, -5.273131229345982], "dipole": [8.2901496033144, 0.8075543888344, 2.8839427890275995]}


unique_id: 3f29d6eb4ef568117d44c6f526114269
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: ffdebb129e0865ad0e2cf2462291c6a0
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-2.960462742521034, -2.4057314270282837, -1.9311648547633191, -1.7338278833146075, -1.146198002118397, -1.108564655246697, -1.0201004392814792, -0.9684804399932545, -0.8085047015559995, -0.7964500575472049], "Occ10": [-6.236659197082802, -6.1386437846230315, -6.078615467053277, -6.012981603962503, -5.985743006552111, -5.946368130974852, -5.90068021383994, -5.8427199616080365, -5.800896061288585, -5.615668156620717], "dipole": [-4.1667065851648, -1.3098420329736, 3.3944707736987993]}


unique_id: fcf676f72374d095edd10cfd4a5e1122
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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