# systems

unique_id: d112bd590c20ba622473cb1e6b6d6a75
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.041394683694968744, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)sc(c3F)c2cnc(c3c2nn(n3)C)c2c(c3c(c(c4c(c3c3cc(c(c(c3)SC)SC)SC)scc4F)c3cc(c(c(c3)SC)SC)SC)s2)F)c2cc(c(c(c2)SC)SC)SC)s1)F\t\n", "Energy": -267583.3223782884, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(F)c(sc2c(c2c1sc(c2F)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC)c1cnc(c2c1nn(n2)C)c1sc2c(c1F)c(c1cc(SC)c(c(c1)SC)SC)c1c(c2c2cc(SC)c(c(c2)SC)SC)c(F)cs1\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_F_F-S_S-p2", "E_lumo": -2.962231482612618, "InChI": "InChI=1S/C68H54F4N8S16/c1-79-75-33-15-16-73-56(54(33)77-79)67-52(72)49-45(30-23-40(87-9)62(92-14)41(24-30)88-10)65-48(44(66(49)96-67)29-21-38(85-7)61(91-13)39(22-29)86-8)50(70)58(94-65)31-25-74-57(55-53(31)76-80(2)78-55)68-51(71)47-43(28-19-36(83-5)60(90-12)37(20-28)84-6)63-46(32(69)26-93-63)42(64(47)95-68)27-17-34(81-3)59(89-11)35(18-27)82-4/h15-26H,1-14H3\n", "E_homo": -5.610089822485721, "KS_gap": 2.647858339873103, "Unit": "Dimer", "dip": 15.146481604832065}

data:
  {"Val10": [-2.962231482612618, -2.4782497707832225, -1.7084940829259216, -1.609363003639152, -1.4384482880201013, -1.3769777669910557, -1.2338186651168597, -1.1750692826902507, -1.1451095466774224, -1.0690265113532915], "Occ10": [-6.338021610023569, -6.298592311674262, -6.076982783891815, -6.063295456721558, -5.977062574410338, -5.9545587581681865, -5.9195649157408505, -5.829848976018511, -5.800324622182073, -5.610089822485721], "dipole": [-8.995094214478, 11.5863912985734, -3.776204675931]}


unique_id: 995f5f8aca88eceab44a418d52ceab5c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0409784659954838, "SMILES": "c1(nccc2c1nn(n2)C)c1cc2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)sc(c3)c2cnc(c3c2nn(n3)C)c2cc3c(c(c4c(c3c3cc(c(c(c3)SC)SC)SC)scc4)c3cc(c(c(c3)SC)SC)SC)s2)c2cc(c(c(c2)SC)SC)SC)s1\t\n", "Energy": -256779.38905487634, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2cc(sc2c(c2c1sc(c2)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC)c1cnc(c2c1nn(n2)C)c1cc2c(s1)c(c1cc(SC)c(c(c1)SC)SC)c1c(c2c2cc(SC)c(c(c2)SC)SC)scc1\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_H_H-S_S-p2", "E_lumo": -2.850474320210542, "InChI": "InChI=1S/C68H58N8S16/c1-75-71-40-15-17-69-58(57(40)73-75)42-29-38-55(34-25-50(83-9)68(88-14)51(26-34)84-10)63-36(54(64(38)91-42)33-23-48(81-7)67(87-13)49(24-33)82-8)27-41(90-63)39-30-70-59(60-56(39)72-76(2)74-60)43-28-37-53(32-21-46(79-5)66(86-12)47(22-32)80-6)61-35(16-18-89-61)52(62(37)92-43)31-19-44(77-3)65(85-11)45(20-31)78-4/h15-30H,1-14H3\n", "E_homo": -5.444290847439252, "KS_gap": 2.59381652722871, "Unit": "Dimer", "dip": 6.118931529285277}

data:
  {"Val10": [-2.850474320210542, -2.397758490923144, -1.585580252253855, -1.5137694045355496, -1.2475332036731406, -1.21444415826751, -1.1826068366190003, -1.1513953768490512, -0.8911456809120029, -0.8856761923211051], "Occ10": [-6.183950742353603, -6.084955719996954, -6.041444713743991, -6.037390217226361, -6.034342541991632, -6.002478008957097, -5.901578189578743, -5.868189818926845, -5.682825857328855, -5.444290847439252], "dipole": [-6.0596663268236, 0.8494982813264, -0.0109424707046]}


unique_id: da375b6cf9d3e9e36737cc5962f61298
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04589156857755648, "SMILES": "c1(nccc2c1nn(n2)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)sc(c3C)c2cnc(c3c2nn(n3)C)c2c(c3c(c(c4c(c3c3cc(c(c(c3)SC)SC)SC)scc4C)c3cc(c(c(c3)SC)SC)SC)s2)C)c2cc(c(c(c2)SC)SC)SC)s1)C\t\n", "Energy": -261059.07187371407, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(C)c(sc2c(c2c1sc(c2C)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC)c1cnc(c2c1nn(n2)C)c1sc2c(c1C)c(c1cc(SC)c(c(c1)SC)SC)c1c(c2c2cc(SC)c(c(c2)SC)SC)c(C)cs1\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-S_S-p2", "E_lumo": -2.5486456264282604, "InChI": "InChI=1S/C72H66N8S16/c1-31-30-93-69-49(31)53(35-21-41(81-7)65(89-15)42(22-35)82-8)70-51(54(69)36-23-43(83-9)66(90-16)44(24-36)84-10)33(3)64(96-70)61-59-57(76-80(6)78-59)39(29-74-61)62-32(2)50-55(37-25-45(85-11)67(91-17)46(26-37)86-12)72-52(34(4)63(95-72)60-58-40(19-20-73-60)75-79(5)77-58)56(71(50)94-62)38-27-47(87-13)68(92-18)48(28-38)88-14/h19-30H,1-18H3\n", "E_homo": -5.431392650463701, "KS_gap": 2.882747024035441, "Unit": "Dimer", "dip": 11.718468318537175}

data:
  {"Val10": [-2.5486456264282604, -2.323308138760475, -1.4632922834603486, -1.3989101441266958, -1.335589248847993, -1.2114509058048295, -1.177599941590517, -1.1315854878233118, -1.0990950929102175, -1.0843465216850103], "Occ10": [-6.315626639325515, -6.058778366641513, -6.037254160296238, -6.0326010132860715, -5.9673753209856635, -5.956844514594233, -5.947021204239436, -5.848597620989301, -5.5323196812280795, -5.431392650463701], "dipole": [6.204221267859399, 9.401309705833, 3.2319520428079995]}


unique_id: 6428e91f75ad4052195662af96874eac
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03999996866594022, "SMILES": "c1(ncc(c2c1nn(n2)C)c1c(c2c(c3c(c(c2o1)c1cc(c(c(c1)SC)SC)SC)c(c(c1nccc2c1nn(n2)C)o3)C)c1cc(c(c(c1)SC)SC)SC)C)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3C)c2cc(c(c(c2)SC)SC)SC)o1)C\t\n", "Energy": -225905.47121943356, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(C)c(oc2c(c2c1oc(c2C)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC)c1cnc(c2c1nn(n2)C)c1oc2c(c1C)c(c1cc(SC)c(c(c1)SC)SC)c1c(c2c2cc(SC)c(c(c2)SC)SC)c(C)co1\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_CH3_CH3-O_O-p2", "E_lumo": -2.596728145533317, "InChI": "InChI=1S/C72H66N8O4S12/c1-31-30-81-65-49(31)53(35-21-41(85-7)69(93-15)42(22-35)86-8)66-51(54(65)36-23-43(87-9)70(94-16)44(24-36)88-10)33(3)64(84-66)61-59-57(76-80(6)78-59)39(29-74-61)62-32(2)50-55(37-25-45(89-11)71(95-17)46(26-37)90-12)68-52(34(4)63(83-68)60-58-40(19-20-73-60)75-79(5)77-58)56(67(50)82-62)38-27-47(91-13)72(96-18)48(28-38)92-14/h19-30H,1-18H3\n", "E_homo": -5.463502085972455, "KS_gap": 2.866773940439138, "Unit": "Dimer", "dip": 8.020670029065137}

data:
  {"Val10": [-2.596728145533317, -2.2910082235495515, -1.5612260617620464, -1.488081856128547, -1.213029166194243, -1.1062244760486015, -1.0885914979048115, -1.0287264486512036, -0.912343350624985, -0.8793087279914031], "Occ10": [-6.294483392384582, -6.2475437514925485, -6.017063311866157, -5.960245937847279, -5.938721731502005, -5.926476607791039, -5.870856534757233, -5.857169207586976, -5.7318607749447645, -5.463502085972455], "dipole": [5.7163717576985995, 4.6996621740162, 3.0931241638594003]}


unique_id: fcc84e47d9eb5a78125fc7e5cf2b628c
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.09924305697908532, "SMILES": "c1(ncc(c2c1nsn2)c1c(c2c(c3c(c(c2s1)F)c(c(c1nccc2c1nsn2)s3)C)F)C)c1c(c2c(c(c3c(c2F)scc3C)F)s1)C\t\n", "Energy": -120356.37146002156, "CAN_SMILES": "Cc1c(sc2c1c(F)c1sc(c(c1c2F)C)c1nccc2c1nsn2)c1cnc(c2c1nsn2)c1sc2c(c1C)c(F)c1c(c2F)c(C)cs1\t\n", "Name": "A4---S-D8-F_F_CH3_CH3-S_S-p2", "E_lumo": -3.4046886193688297, "InChI": "InChI=1S/C34H16F4N6S6/c1-9-8-45-31-15(9)19(35)32-17(20(31)36)11(3)30(48-32)27-25-23(42-50-44-25)13(7-40-27)28-10(2)16-21(37)34-18(22(38)33(16)46-28)12(4)29(47-34)26-24-14(5-6-39-26)41-49-43-24/h5-8H,1-4H3\n", "E_homo": -5.725792635861331, "KS_gap": 2.321104016492501, "Unit": "Dimer", "dip": 1.1737198331113536}

data:
  {"Val10": [-3.4046886193688297, -3.267815347666262, -1.9281443909146143, -1.7033783423533406, -1.0223589843215017, -0.8952818115877067, -0.7362312602752802, -0.6080112093284616, -0.5487720219534142, -0.4822401831238363], "Occ10": [-7.8612605768955985, -7.792306924709853, -7.709856425056019, -7.487049596288501, -7.136349253206456, -7.009027177998441, -6.743743375646885, -6.452608756572181, -5.798610304862538, -5.725792635861331], "dipole": [-0.547398043798, -0.9011592687764, 0.5156409609247999]}


unique_id: cc043f9c59605c55b864c71427b40508
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.08470461926750787, "SMILES": "c1(ncc(c2c1nsn2)c1c(c2c(c3c(c(c2s1)F)c(c(c1nccc2c1nsn2)s3)OC)F)OC)c1c(c2c(c(c3c(c2F)scc3OC)F)s1)OC\t\n", "Energy": -128544.25555244401, "CAN_SMILES": "COc1c(sc2c1c(F)c1sc(c(c1c2F)OC)c1nccc2c1nsn2)c1cnc(c2c1nsn2)c1sc2c(c1OC)c(F)c1c(c2F)c(OC)cs1\t\n", "Name": "A4---S-D8-F_F_OCH3_OCH3-S_S-p2", "E_lumo": -3.4151377916021866, "InChI": "InChI=1S/C34H16F4N6O4S6/c1-45-11-8-49-29-12(11)16(35)30-13(17(29)36)26(47-3)34(51-30)24-22-20(42-54-44-22)9(7-40-24)28-25(46-2)14-18(37)32-15(19(38)31(14)50-28)27(48-4)33(52-32)23-21-10(5-6-39-23)41-53-43-21/h5-8H,1-4H3\n", "E_homo": -5.664322114832285, "KS_gap": 2.2491843232300988, "Unit": "Dimer", "dip": 1.0630815429721212}

data:
  {"Val10": [-3.4151377916021866, -3.197256223705078, -2.0394117483682517, -1.7703183519732844, -1.0522098747902326, -0.7521227097135107, -0.6871147085012972, -0.6817540654544969, -0.6555495007130313, -0.5137509681400536], "Occ10": [-7.850512079415974, -7.739027030874142, -7.713203425537017, -7.484763839862454, -7.090171531123104, -6.972400652409643, -6.720668120298222, -6.388770844959014, -5.8539582640361, -5.664322114832285], "dipole": [-0.226014596066, 0.93013923997, 0.46249406876319993]}


unique_id: a5cc82cbc6617cbf1ce65c6fdeaf34c0
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04418980420446431, "SMILES": "c1(ncc(c2c1nn(n2)C)c1c(c2c(c3c(c(c2o1)c1cc(c(c(c1)SC)SC)SC)c(c(c1nccc2c1nn(n2)C)o3)SC)c1cc(c(c(c1)SC)SC)SC)SC)c1c(c2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)occ3SC)c2cc(c(c(c2)SC)SC)SC)o1)SC\t\n", "Energy": -269248.0804140778, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2c(SC)c(oc2c(c2c1oc(c2SC)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC)c1cnc(c2c1nn(n2)C)c1oc2c(c1SC)c(c1cc(SC)c(c(c1)SC)SC)c1c(c2c2cc(SC)c(c(c2)SC)SC)c(SC)co1\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_SCH3-O_O-p2", "E_lumo": -2.6357764844782845, "InChI": "InChI=1S/C72H66N8O4S16/c1-79-75-36-19-20-73-57(55(36)77-79)64-72(100-18)53-49(34-27-43(91-9)69(97-15)44(28-34)92-10)62-52(48(63(53)84-64)33-25-41(89-7)68(96-14)42(26-33)90-8)70(98-16)59(82-62)35-29-74-58(56-54(35)76-80(2)78-56)65-71(99-17)51-47(32-23-39(87-5)67(95-13)40(24-32)88-6)60-50(45(93-11)30-81-60)46(61(51)83-65)31-21-37(85-3)66(94-12)38(22-31)86-4/h19-30H,1-18H3\n", "E_homo": -5.525816159968256, "KS_gap": 2.8900396754899718, "Unit": "Dimer", "dip": 7.936268880296104}

data:
  {"Val10": [-2.6357764844782845, -2.3463017599510656, -1.6609830029273764, -1.554695329116198, -1.1791237792078815, -1.0725912029224836, -1.0371891897047818, -0.9324253535109679, -0.8114707426326556, -0.7191425098519775], "Occ10": [-6.107377902081033, -6.076901149733741, -5.9950220891864205, -5.946966781467387, -5.894095058422042, -5.855835849671782, -5.764922608964371, -5.664811919780724, -5.591640502761201, -5.525816159968256], "dipole": [-7.191487520052399, 0.8946951003491999, -3.2351803144026]}


unique_id: bb7cf3170056b1adbcae06a7d445ad94
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03321901745741436, "SMILES": "c1(ncc(c2c1nn(n2)C)c1cc2c(c3c(c(c2n1C)c1cc(c(c(c1)SC)SC)SC)cc(c1nccc2c1nn(n2)C)n3C)c1cc(c(c(c1)SC)SC)SC)c1cc2c(c(c3c(c2c2cc(c(c(c2)SC)SC)SC)n(cc3)C)c2cc(c(c(c2)SC)SC)SC)n1C\t\n", "Energy": -223742.24891093592, "CAN_SMILES": "CSc1c(SC)cc(cc1SC)c1c2cc(n(c2c(c2c1n(C)c(c2)c1nccc2c1nn(n2)C)c1cc(SC)c(c(c1)SC)SC)C)c1cnc(c2c1nn(n2)C)c1cc2c(n1C)c(c1cc(SC)c(c(c1)SC)SC)c1c(c2c2cc(SC)c(c(c2)SC)SC)n(C)cc1\t\n", "Name": "A4---NCH3-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_H_H-NCH3_NCH3-p2", "E_lumo": -2.463909370348381, "InChI": "InChI=1S/C72H70N12S12/c1-79-22-20-39-56(35-23-48(85-7)69(93-15)49(24-35)86-8)66-41(57(65(39)79)36-25-50(87-9)70(94-16)51(26-36)88-10)32-47(82(66)4)63-64-60(76-84(6)78-64)43(34-74-63)45-31-40-58(37-27-52(89-11)71(95-17)53(28-37)90-12)68-42(33-46(81(68)3)62-61-44(19-21-73-62)75-83(5)77-61)59(67(40)80(45)2)38-29-54(91-13)72(96-18)55(30-38)92-14/h19-34H,1-18H3\n", "E_homo": -4.910784413045508, "KS_gap": 2.4468750426971266, "Unit": "Dimer", "dip": 5.271395744465743}

data:
  {"Val10": [-2.463909370348381, -2.115821320324675, -1.3622019843798243, -1.3449499656403754, -1.1485926040885412, -1.0317741238859328, -0.9359356223081113, -0.7996610010980801, -0.7558234582128245, -0.7478233107216605], "Occ10": [-6.05265580478603, -5.9991582198621245, -5.986368868430672, -5.919537704354826, -5.912081784584149, -5.863427826372581, -5.814093583510402, -5.564483539508882, -5.070270346534324, -4.910784413045508], "dipole": [4.6081877855714, -2.475252653767, -0.6521830476956]}


unique_id: 70388c4e071eb23253c57da41fa43321
username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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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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data:
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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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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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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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data:
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username: sshil
calculator: gaussian
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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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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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data:
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data:
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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
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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calculator: gaussian
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data:
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calculator: gaussian
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data:
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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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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-3.3266463642509443, -3.094342761760921, -1.9637368838344864, -1.7248481259265664, -0.9432826965346905, -0.8258383544535215, -0.7879056823355536, -0.6539440289375936, -0.5664594228692529, -0.4548383173972985], "Occ10": [-6.597019582203497, -6.437669705644803, -6.418594524041721, -6.374294387594051, -6.368824899003154, -6.280932122144447, -6.213366250645944, -6.167596699352957, -5.740758898174732, -5.5516941880774295], "dipole": [4.158714319042399, -0.5677373494646, 2.7005631861909998]}


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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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unique_id: c32e9beb61926d4ef2401b2347e6d81d
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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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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unique_id: b370894324e2fe194a72627463ab6f90
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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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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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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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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calculator: gaussian
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data:
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username: sshil
calculator: gaussian
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data:
  {"Val10": [-3.533779434668428, -3.2142905513563322, -2.2607763736764794, -2.134270640049196, -1.4120260321904405, -1.2263083225741342, -1.201328270203765, -1.1348780655322603, -0.9609973088365535, -0.866927547350316], "Occ10": [-6.319545078913024, -6.132575645539597, -6.077799125472546, -6.0484652513382775, -6.015593897020842, -5.987430112485622, -5.945905537412438, -5.922068363255092, -5.89999992918933, -5.770174406467073], "dipole": [-0.08852825065619999, -3.6885479899782, 5.0684746021082]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-3.231705838411927, -3.0593761307196092, -1.7563316995567595, -1.5737432993332552, -1.2313968517606908, -1.1568376540539247, -1.1220070799427344, -1.0919657097718332, -0.8475258291149421, -0.7712251027026163], "Occ10": [-6.045471998875597, -6.029172378647001, -6.013553043069014, -5.998858894615856, -5.992219316425911, -5.9493885948235565, -5.922313265729311, -5.891890936154068, -5.2648589679945745, -5.135795364081], "dipole": [1.1156317962564, -2.0251902646897997, -0.0163970576206]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-3.4662679859419723, -3.211487778595822, -2.0387858864896913, -1.8139109923843204, -1.5250349183496377, -1.4546118513185753, -1.2635062872694443, -1.2187435572593601, -1.1774366732743706, -1.1643207852106257], "Occ10": [-6.408716790914876, -6.207134843246363, -6.119459757475852, -6.0732820353925, -5.989743080297694, -5.982885811019553, -5.963538515556228, -5.916081858329731, -5.811426867680015, -5.601763138362265], "dipole": [2.9020336661826, 0.640554305571, 5.673833604991799]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-3.091431143456314, -2.9783134117530192, -1.6222884120007262, -1.4504485092568473, -1.101081524089996, -1.0645638440452951, -1.0388490842522684, -0.9544937875767298, -0.7477960993356362, -0.7331563736545267], "Occ10": [-5.9745591268960965, -5.960926222497888, -5.9580690269653305, -5.943184398810001, -5.923047973151969, -5.895373993565188, -5.858584199660243, -5.706853511188371, -5.006133109674891, -4.826510750528042], "dipole": [0.0188823768594, -2.8238777726031996, 1.0747343405926]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-3.333966227091499, -3.177174220819095, -1.9333145542592438, -1.7493383733484968, -1.346691494345935, -1.3285142884816574, -1.1358304640431132, -1.1070408176293325, -1.065869990574465, -1.0254610823282797], "Occ10": [-6.215570372913917, -6.182073156717921, -6.08661561454444, -6.020900117295594, -5.928027656794428, -5.9052517266920335, -5.904408173725278, -5.826447552765465, -5.694254639459089, -5.5445103821669965], "dipole": [-2.3433184983196, -5.1862120894472, -3.185814269416]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-3.5170716436494662, -3.2677065021221647, -2.182217102224131, -1.9644171684850957, -1.3568413413330238, -1.337956639432113, -1.2879965346913747, -1.2783092812666998, -1.0740334063817751, -0.9926985735549414], "Occ10": [-6.135378418300107, -6.111187496124445, -6.1054186822872785, -6.069037059172699, -6.046723722632718, -6.022668857387178, -6.000056195600928, -5.9960561218553465, -5.9555927908371125, -5.769140373798148], "dipole": [-1.8314405923477999, 3.5702442016303997, 2.7674665160538]}


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username: sshil
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
  {"Val10": [-3.3360070810433267, -3.2317330497979513, -1.966512445208972, -1.8040060478714506, -1.3233985479090764, -1.1786067628734183, -1.0658155678024162, -1.0299781724083246, -0.9887257111953838, -0.9826847834979743], "Occ10": [-6.18275344136853, -6.145228940040928, -6.052982341418323, -5.985525315463916, -5.96536167841986, -5.902829913335864, -5.855237199179246, -5.7481876065593855, -5.686417760284072, -5.62023966947281], "dipole": [-4.3607241575352, -1.1684492781364, 0.0176351420972]}


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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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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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data:
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data:
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data:
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