Gaussian 16 2-Jun-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymmcphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 605.7855031999999 0 1 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;81,82,73,75,74,77,69,70,68,67;71,94,97,100,103;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(1,2)(3,4,5,6)(7,8);;/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;;1.3;/rA:104nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHFBCCCHCCCHCHHHCCHHHHHHHHHHHCHHCHHCHHOH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;;s67;s68;s68;s1;s69;s69;s69;s70;s70;s70;s71;s73;s73;s73s75;s74s77;s74;s74;s75;s75;s77;s77;s81;s81;s82;s82;s71;s71;s94;s94;s94;s97;s97;s97;s100;s100;s100;s103;/rC:3.3831,-.2769,5.7177;4.8793,1.3524,7.6394;5.6249,-.6472,7.7427;4.1381,-2.4363,9.4748;4.2107,-1.3494,9.5124;4.7002,.1146,7.1029;5.889,1.3607,8.5896;6.168,2.2529,9.1213;6.3621,.0948,8.6546;7.1385,-.3454,9.2546;5.7558,-2.0625,7.5229;5.0132,-2.932,8.3331;4.635,-2.9747,10.8245;4.0371,-2.5621,11.641;5.68,-2.7083,11.0012;4.5558,-4.0634,10.872;5.0911,-4.2951,8.0466;4.5193,-4.9974,8.6395;5.8687,-4.76,6.9959;5.8986,-5.8206,6.7767;6.6043,-3.8744,6.2199;7.2039,-4.2535,5.4024;6.5719,-2.5029,6.4725;7.3655,-1.5332,5.6096;7.3673,-.5642,6.1103;6.6946,-1.34,4.2425;6.651,-2.2815,3.6908;7.2523,-.6181,3.6408;5.6742,-.9712,4.3553;8.8301,-1.9619,5.4506;8.9227,-2.8884,4.8798;9.309,-2.1155,6.4204;9.3894,-1.1912,4.9145;4.0612,2.4799,7.2734;4.4768,3.2939,6.2108;3.6159,4.317,5.8128;3.8902,4.9534,4.9814;2.4038,4.5214,6.4578;1.7432,5.312,6.1228;2.0309,3.7135,7.5226;1.0798,3.8805,8.0117;2.8511,2.6706,7.9549;2.4045,1.7587,9.0877;3.2392,1.1064,9.3464;2.041,2.5494,10.3518;2.8647,3.1917,10.6726;1.8078,1.8629,11.1695;1.1641,3.1817,10.1956;1.2448,.8572,8.6405;.3681,1.4502,8.3693;.9559,.1807,9.4486;1.5156,.2502,7.7773;5.7896,3.0586,5.4788;6.383,2.3587,6.0682;6.6142,4.3451,5.3402;6.125,5.073,4.6895;7.5897,4.1196,4.9024;6.7794,4.8199,6.3102;5.5433,2.4077,4.11;5.0258,1.4542,4.218;6.4909,2.2262,3.5966;4.9305,3.0508,3.4738;2.6597,-2.7798,9.2487;2.2903,-2.3669,8.3108;2.052,-2.3719,10.0605;2.5016,-3.8605,9.23;1.0664,-1.687,6.3969;1.6212,-2.0487,5.1673;2.8303,-3.0863,5.1856;.5569,-2.4705,4.061;2.0758,.2089,4.2838;3.6286,-2.8446,5.8929;2.1933,-4.4107,5.7097;3.4619,-3.1899,3.7841;-.0936,-3.7438,4.6782;-.2401,-1.7266,3.949;1.1729,-2.7285,2.6684;1.7513,-.3348,3.4032;1.9667,-4.2606,6.7686;2.9382,-5.2144,5.6685;.9052,-4.8735,4.9964;2.4823,-3.544,2.6536;4.2801,-3.9199,3.7922;3.9175,-2.2204,3.5597;-.8681,-4.1303,4.0049;-.6044,-3.4493,5.6003;1.3691,-1.762,2.1966;.4375,-3.2258,2.0238;.4073,-5.6208,5.6238;1.1624,-5.3944,4.0741;2.9816,-3.3903,1.6909;2.2567,-4.6099,2.6951;2.8429,.8963,3.8833;.9264,1.0522,4.8454;.1285,.3931,5.2002;1.2668,1.6002,5.7285;.3506,2.064,3.8482;-.0014,1.5465,2.9499;1.1394,2.7542,3.5318;-.791,2.8701,4.4349;-.457,3.3677,5.3556;-1.6216,2.2021,4.6996;-1.2206,3.8459,3.4702;-1.9887,4.3049,3.8279;/R:/0/N:13,63,26,30,45,49,55,59,94,97,19,38,17,21,40,36,71,9,7,100,4,24,43,53,12,23,42,35,11,34,6,1,3,2,103;81,82,73,75,74,77,69,70,68,67/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(18,19)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(1,2)(3,4,5,6)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2818186.1.iqtc09bis.q/Gau-15411.inp" -scrdir="/scratch/2818186.1.iqtc09bis.q/" mem=13000MB nprocshared=6 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm cphf 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 19 11 12 12 12 1 12 12 12 1 12 1 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12 1 1 12 1 1 16 1 62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984033 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3 0 0 0 1 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2704 RedAO= T EigKep= 1.06D-06 NBF= 2704 NBsUse= 2660 1.00D-06 EigRej= 9.37D-07 NBFU= 2660 (5D, 7F) 5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 72 76 78 79 80 83 84 85 86 87 88 89 90 91 92 93 95 96 98 99 101 102 104 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 68 S 6 1.00 8.5648660687e+03 1.2841516263e+03 2.9227871604e+02 8.2775469176e+01 2.7017939269e+01 9.8149619660e+00 2.2837198155e-04 1.7682576447e-03 9.1407080516e-03 3.6342638989e-02 1.1063458441e-01 2.3367344321e-01 S 2 1.00 3.9318559059e+00 1.6595599712e+00 4.1818777978e-01 2.2325473798e-01 S 1 1.00 3.5762965239e-01 1.0000000000e+00 S 1 1.00 1.4246277496e-01 1.0000000000e+00 S 1 1.00 6.0560594768e-02 1.0000000000e+00 S 1 1.00 3.1334737069e-02 1.0000000000e+00 P 4 1.00 2.2453875803e+01 5.1045058330e+00 1.4986081344e+00 5.0927831315e-01 5.0265575179e-03 3.2801738965e-02 1.3151230768e-01 3.3197167769e-01 P 1 1.00 1.8147077798e-01 4.7314319570e-01 P 1 1.00 6.4621893904e-02 2.5802783943e-01 D 1 1.00 6.6100000000e-01 1.0000000000e+00 D 1 1.00 1.9900000000e-01 1.0000000000e+00 D 1 1.00 5.9549085820e-02 1.0000000000e+00 F 1 1.00 4.9000000000e-01 1.0000000000e+00 4 6 7 9 11 12 13 17 19 21 23 24 26 30 34 35 36 38 40 42 43 45 49 53 55 59 63 69 70 71 73 74 75 77 81 82 94 97 100 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 2 3 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 103 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 67 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 104 104 104 1.00e+00 60 T Grimme-D3 -0.1742698012 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605.7855031999999 AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;81,82,73,75,74,77,69,70,68,67;71,94,97,100,103;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(1,2)(3,4,5,6)(7,8);;/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;;1.3;/rA:104nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHFBCCCHCCCHCHHHCCHHHHHHHHHHHCHHCHHCHHOH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;;s67;s68;s68;s1;s69;s69;s69;s70;s70;s70;s71;s73;s73;s73s75;s74s77;s74;s74;s75;s75;s77;s77;s81;s81;s82;s82;s71;s71;s94;s94;s94;s97;s97;s97;s100;s100;s100;s103;/rC:3.3831,-.2769,5.7177;4.8793,1.3525,7.6393;5.6249,-.6472,7.7427;4.1381,-2.4363,9.4748;4.2107,-1.3494,9.5124;4.7002,.1146,7.1029;5.889,1.3607,8.5896;6.168,2.2529,9.1213;6.3621,.0948,8.6546;7.1385,-.3454,9.2545;5.7558,-2.0625,7.5229;5.0132,-2.932,8.3331;4.635,-2.9747,10.8245;4.0371,-2.5621,11.641;5.68,-2.7083,11.0012;4.5558,-4.0634,10.872;5.0911,-4.2951,8.0466;4.5192,-4.9974,8.6395;5.8687,-4.76,6.9959;5.8986,-5.8206,6.7767;6.6042,-3.8744,6.2199;7.2039,-4.2535,5.4024;6.5719,-2.5029,6.4725;7.3655,-1.5332,5.6096;7.3673,-.5642,6.1103;6.6946,-1.34,4.2425;6.651,-2.2815,3.6908;7.2523,-.6181,3.6408;5.6742,-.9712,4.3553;8.8301,-1.9619,5.4506;8.9227,-2.8884,4.8798;9.309,-2.1155,6.4204;9.3894,-1.1913,4.9145;4.0612,2.4799,7.2734;4.4768,3.2939,6.2108;3.6159,4.317,5.8128;3.8902,4.9534,4.9814;2.4038,4.5214,6.4578;1.7432,5.312,6.1228;2.0309,3.7135,7.5226;1.0798,3.8805,8.0117;2.8511,2.6706,7.9549;2.4045,1.7587,9.0877;3.2392,1.1064,9.3464;2.041,2.5493,10.3518;2.8646,3.1917,10.6726;1.8078,1.8629,11.1695;1.1641,3.1817,10.1956;1.2448,.8572,8.6405;.3681,1.4502,8.3693;.9559,.1807,9.4486;1.5156,.2502,7.7773;5.7896,3.0586,5.4788;6.383,2.3587,6.0682;6.6142,4.3451,5.3402;6.125,5.073,4.6895;7.5897,4.1196,4.9024;6.7794,4.8199,6.3102;5.5433,2.4077,4.11;5.0258,1.4542,4.218;6.4909,2.2262,3.5966;4.9305,3.0508,3.4738;2.6597,-2.7798,9.2487;2.2903,-2.3669,8.3108;2.0521,-2.3719,10.0605;2.5016,-3.8605,9.23;1.0664,-1.687,6.3969;1.6212,-2.0487,5.1673;2.8303,-3.0863,5.1856;.5569,-2.4705,4.061;2.0758,.2089,4.2837;3.6286,-2.8446,5.8929;2.1933,-4.4107,5.7097;3.4619,-3.1899,3.7841;-.0936,-3.7438,4.6782;-.2401,-1.7266,3.949;1.1729,-2.7285,2.6684;1.7513,-.3348,3.4032;1.9667,-4.2606,6.7686;2.9382,-5.2144,5.6685;.9052,-4.8735,4.9964;2.4823,-3.544,2.6536;4.2801,-3.9199,3.7922;3.9175,-2.2204,3.5597;-.8681,-4.1303,4.0049;-.6044,-3.4493,5.6004;1.3691,-1.762,2.1966;.4374,-3.2258,2.0238;.4073,-5.6208,5.6238;1.1624,-5.3944,4.0741;2.9816,-3.3903,1.6909;2.2567,-4.6099,2.6951;2.8429,.8963,3.8833;.9265,1.0522,4.8454;.1285,.3931,5.2002;1.2668,1.6002,5.7285;.3506,2.064,3.8482;-.0014,1.5465,2.9499;1.1394,2.7542,3.5317;-.791,2.8701,4.4349;-.4569,3.3677,5.3556;-1.6216,2.2021,4.6996;-1.2206,3.8459,3.4702;-1.9887,4.3049,3.8279;/R:/0/N:13,63,26,30,45,49,55,59,94,97,19,38,17,21,40,36,71,9,7,100,4,24,43,53,12,23,42,35,11,34,6,1,3,2,103;81,82,73,75,74,77,69,70,68,67/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(18,19)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(1,2)(3,4,5,6)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3; 0.0830254 0.0688245 0.0551216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2839 2821 2821 2833 2839 MxSgAt= 104 MxSgA2= 104. 1 Closed 1 1 1 -3469.80221192428 -3470.05865867790 -0.256446753618 -3472.30483208852 -2.246173410620 -3472.50905016452 -0.204218076000 -3472.63224900637 -0.123198841844 -3472.64084344566 -0.008594439298 -3472.64264648344 -0.001803037772 -3472.64280071509 -0.000154231653 -3472.64281066122 -0.000009946127 -3472.64281301319 -0.000002351973 -3472.64281363920 -0.000000626007 -3472.64281367477 -0.000000035570 -3472.64281365636 0.000000018410 -3472.64281369576 -0.000000039399 -3472.64281367757 0.000000018184 -3472.64281365994 0.000000017633 -3472.64281363896 0.000000020975 -3472.64281364399 -0.000000005022 -3472.64281364146 0.000000002521 -3472.64281364144 0.000000000024 -3472.64281364482 -0.000000003374 -3472.64281365802 -0.000000013208 -3472.64281366415 -0.000000006128 -3472.64281366402 0.000000000133 -3472.64281365722 0.000000006794 -3472.64281365793 -0.000000000702 -3472.64281366127 -0.000000003341 -3472.64281366606 -0.000000004797 -3472.64281366712 -0.000000001059 -3472.64281367009 -0.000000002969 -3472.64281367054 -0.000000000451 -3472.64281368630 -0.000000015758 -3472.64281368178 0.000000004524 -3472.64281367965 0.000000002132 -3472.64281367089 0.000000008751 -3472.64281365452 0.000000016376 -3472.64281365343 0.000000001086 -3472.64281366704 -0.000000013608 -3472.64281367157 -0.000000004535 -3472.64281366775 0.000000003829 -3472.64281363946 0.000000028289 -3472.64281364456 -0.000000005099 -3472.64281363924 0.000000005319 -3472.64281365890 -0.000000019663 -3472.64281365688 0.000000002021 -3472.64281365970 -0.000000002819 -3472.64281366 46 3.459890476690e+03 -2.267454736252e+04 8.495509834486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1685379439 LenY= 1676116547 Requested convergence on RMS density matrix=1.00D-06 within 128 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.25068 1.25171 1.25518 1.25588 1.25901 1.25992 1.26292 1.26316 1.26397 1.26690 1.27066 1.27266 1.27349 1.27617 1.27801 1.28033 1.28225 1.28389 1.28619 1.28736 1.29070 1.29178 1.29281 1.29598 1.29849 1.30107 1.30233 1.30420 1.30622 1.30797 1.31168 1.31230 1.31339 1.31464 1.31745 1.31961 1.32094 1.32370 1.32650 1.32712 1.32909 1.33139 1.33349 1.33611 1.33770 1.34039 1.34377 1.34438 1.34463 1.34549 1.34709 1.35155 1.35519 1.35691 1.35866 1.36190 1.36284 1.36539 1.36793 1.37015 1.37205 1.37452 1.37573 1.37981 1.38080 1.38112 1.38590 1.38664 1.38860 1.39104 1.39409 1.39424 1.39621 1.39844 1.40027 1.40226 1.40424 1.40664 1.40915 1.40968 1.41152 1.41449 1.41783 1.41949 1.42036 1.42486 1.42847 1.42965 1.43026 1.43276 1.43448 1.43493 1.43621 1.43696 1.44069 1.44254 1.44368 1.44543 1.44645 1.44813 1.45057 1.45174 1.45313 1.45866 1.46000 1.46246 1.46465 1.46530 1.46703 1.46842 1.47212 1.47369 1.47430 1.47639 1.47854 1.48020 1.48060 1.48323 1.48413 1.48669 1.48951 1.49032 1.49200 1.49263 1.49466 1.49750 1.50069 1.50296 1.50338 1.50443 1.50739 1.50877 1.51052 1.51213 1.51472 1.51710 1.51828 1.52110 1.52230 1.52380 1.52686 1.52962 1.53290 1.53570 1.53624 1.53919 1.54096 1.54155 1.54574 1.54598 1.54777 1.54869 1.55159 1.55509 1.55640 1.55941 1.56095 1.56139 1.56435 1.56557 1.56988 1.57194 1.57265 1.57515 1.57831 1.57869 1.58054 1.58252 1.58758 1.58980 1.59175 1.59269 1.59445 1.59733 1.59856 1.59869 1.60289 1.60382 1.60591 1.60968 1.61168 1.61529 1.61853 1.61940 1.62253 1.62324 1.62727 1.62762 1.63096 1.63173 1.63407 1.63577 1.63634 1.63906 1.64503 1.64739 1.64936 1.65154 1.65213 1.65505 1.65836 1.65915 1.66191 1.66410 1.66653 1.66848 1.67046 1.67321 1.67575 1.67808 1.67863 1.68209 1.68301 1.68574 1.68809 1.69200 1.69453 1.69626 1.69767 1.70204 1.70511 1.70709 1.70776 1.71015 1.71522 1.71694 1.71821 1.72127 1.72400 1.72478 1.72628 1.72858 1.72949 1.73091 1.73510 1.73717 1.74038 1.74309 1.74363 1.74656 1.74811 1.74987 1.75431 1.75807 1.75895 1.76129 1.76376 1.76535 1.76902 1.77044 1.77283 1.77477 1.77716 1.78242 1.78486 1.78649 1.78757 1.78953 1.79021 1.79259 1.79463 1.79722 1.80244 1.80284 1.80517 1.80684 1.81045 1.81301 1.81330 1.81606 1.82172 1.82349 1.82736 1.82898 1.83178 1.83380 1.83560 1.83764 1.83969 1.84266 1.84642 1.84849 1.84949 1.85162 1.85494 1.85711 1.85912 1.86223 1.86308 1.86886 1.87064 1.87429 1.87546 1.87971 1.88099 1.88340 1.88702 1.88830 1.89012 1.89176 1.89651 1.89898 1.90017 1.90243 1.90947 1.90989 1.91323 1.91691 1.92000 1.92259 1.92534 1.92918 1.93167 1.93279 1.93686 1.94053 1.94276 1.94674 1.94898 1.95231 1.95300 1.95642 1.95969 1.96209 1.96483 1.96775 1.97011 1.97054 1.97731 1.98167 1.98417 1.98779 1.98988 1.99370 1.99617 1.99906 2.00198 2.00481 2.00950 2.01384 2.01523 2.01912 2.02442 2.02956 2.03199 2.03286 2.03524 2.03711 2.04046 2.04403 2.05174 2.05571 2.05612 2.05948 2.06536 2.06735 2.07293 2.07579 2.07755 2.08023 2.08851 2.09070 2.09304 2.09531 2.10165 2.10384 2.10450 2.10831 2.11112 2.11467 2.11801 2.12391 2.12656 2.13169 2.13524 2.13667 2.14220 2.14475 2.14779 2.15142 2.15914 2.16230 2.16318 2.16914 2.17504 2.17635 2.17866 2.18291 2.18476 2.18633 2.19244 2.19423 2.19817 2.20025 2.20115 2.20903 2.21108 2.21728 2.22015 2.22590 2.22976 2.23070 2.23701 2.23763 2.24191 2.24361 2.24715 2.25315 2.25705 2.25942 2.26616 2.27284 2.27343 2.27739 2.28305 2.28798 2.29048 2.29500 2.30132 2.30623 2.30915 2.31306 2.31481 2.31990 2.32396 2.32884 2.33065 2.33348 2.33528 2.34152 2.34357 2.34725 2.35047 2.35222 2.35722 2.35905 2.36350 2.36708 2.37289 2.37563 2.38080 2.38422 2.38797 2.39329 2.39438 2.39807 2.40503 2.40535 2.41065 2.41515 2.41824 2.42397 2.42572 2.43247 2.43373 2.43708 2.44188 2.44432 2.45299 2.45510 2.46129 2.46399 2.47120 2.47269 2.47574 2.47920 2.48695 2.48913 2.49606 2.49691 2.49994 2.50522 2.50806 2.51063 2.51399 2.52152 2.52442 2.53121 2.53642 2.53948 2.54427 2.55239 2.55730 2.56085 2.56724 2.57453 2.57803 2.58227 2.58678 2.59678 2.59812 2.60019 2.60516 2.61360 2.61507 2.62000 2.62319 2.62724 2.63429 2.64081 2.64334 2.65020 2.65365 2.65603 2.66330 2.66761 2.67073 2.67204 2.67541 2.68038 2.68293 2.68801 2.69062 2.69674 2.70396 2.70747 2.70936 2.71187 2.71598 2.71837 2.72336 2.73049 2.73383 2.73700 2.74203 2.74579 2.74981 2.75608 2.75987 2.76766 2.77172 2.77464 2.78110 2.78943 2.79407 2.80292 2.80748 2.81067 2.81378 2.81758 2.81970 2.82175 2.82561 2.83241 2.83518 2.84127 2.84287 2.84561 2.84851 2.85243 2.85606 2.85829 2.86130 2.86312 2.86525 2.86738 2.86963 2.87271 2.87427 2.88158 2.88327 2.88662 2.88881 2.89461 2.89512 2.89680 2.89937 2.90142 2.90224 2.90835 2.91211 2.91410 2.91608 2.92008 2.92513 2.92809 2.92915 2.93390 2.93706 2.93956 2.94120 2.94207 2.94479 2.94857 2.95165 2.95358 2.95591 2.96084 2.96199 2.96405 2.96715 2.96902 2.97090 2.97399 2.97624 2.98094 2.98312 2.98483 2.98739 2.99274 2.99700 3.00164 3.00519 3.00844 3.01005 3.01277 3.01724 3.02020 3.02150 3.02384 3.02620 3.02984 3.03174 3.03524 3.03672 3.03795 3.04226 3.04407 3.04810 3.05082 3.05545 3.05767 3.06038 3.06313 3.06549 3.06591 3.07512 3.07758 3.08169 3.08230 3.08540 3.08746 3.09043 3.09670 3.09921 3.10306 3.10786 3.10824 3.11109 3.11302 3.11580 3.12320 3.12711 3.12744 3.12992 3.13347 3.13581 3.13665 3.14079 3.14264 3.14521 3.14748 3.14939 3.15174 3.15579 3.16096 3.16274 3.16551 3.16831 3.17219 3.17480 3.17674 3.17890 3.18258 3.18343 3.18685 3.18837 3.19024 3.19168 3.19481 3.19650 3.20221 3.20380 3.20590 3.20668 3.20841 3.21006 3.21215 3.21439 3.21545 3.22008 3.22121 3.22342 3.22666 3.22698 3.23065 3.23253 3.23478 3.23987 3.24023 3.24197 3.24513 3.24604 3.24867 3.24989 3.25464 3.25506 3.25808 3.26041 3.26498 3.26713 3.26796 3.27362 3.27565 3.27631 3.27965 3.28149 3.28308 3.28438 3.28601 3.28911 3.29234 3.29494 3.29850 3.29970 3.30273 3.30425 3.30491 3.30926 3.31207 3.31377 3.31747 3.31803 3.32083 3.32475 3.32715 3.32834 3.32929 3.33350 3.33604 3.33979 3.34220 3.34280 3.34652 3.34769 3.34951 3.35410 3.35486 3.35733 3.35921 3.36027 3.36074 3.36552 3.36728 3.36889 3.37027 3.37269 3.37721 3.37784 3.38167 3.38278 3.38502 3.38746 3.39004 3.39155 3.39369 3.39554 3.39961 3.40036 3.40315 3.40623 3.40822 3.41183 3.41505 3.41619 3.41949 3.42180 3.42413 3.42680 3.42902 3.42978 3.43086 3.43257 3.43540 3.43918 3.44008 3.44215 3.44482 3.44649 3.44862 3.45207 3.45356 3.45692 3.45885 3.46144 3.46441 3.46447 3.46681 3.47136 3.47224 3.47627 3.47741 3.47852 3.47892 3.48466 3.48559 3.48841 3.49046 3.49275 3.49338 3.49511 3.49600 3.49861 3.50145 3.50402 3.50555 3.50867 3.50914 3.51283 3.51440 3.51523 3.51986 3.52348 3.52539 3.52639 3.52945 3.53064 3.53378 3.53658 3.53903 3.54169 3.54193 3.54547 3.55055 3.55100 3.55133 3.55405 3.55619 3.55858 3.56084 3.56385 3.56809 3.56882 3.57222 3.57582 3.57746 3.57879 3.57964 3.58145 3.58165 3.58481 3.58845 3.58976 3.59069 3.59483 3.59726 3.59814 3.60057 3.60131 3.60204 3.60447 3.60819 3.60854 3.61131 3.61482 3.61718 3.61788 3.62183 3.62631 3.62968 3.63159 3.63601 3.63661 3.63841 3.63910 3.64203 3.64680 3.64792 3.64920 3.65187 3.65245 3.65404 3.65783 3.65939 3.66069 3.66227 3.66584 3.66770 3.67095 3.67144 3.67327 3.67675 3.68010 3.68208 3.68553 3.68703 3.68900 3.69173 3.69429 3.69635 3.69872 3.69967 3.70530 3.70583 3.70911 3.71188 3.71237 3.71580 3.71853 3.71994 3.72159 3.72295 3.72631 3.72882 3.73149 3.73387 3.73479 3.73851 3.74014 3.74289 3.74657 3.74973 3.75233 3.75592 3.75716 3.75997 3.76292 3.76457 3.77026 3.77331 3.77566 3.77965 3.78092 3.78510 3.78656 3.79158 3.79248 3.79576 3.79635 3.79989 3.80079 3.80766 3.80978 3.81241 3.81428 3.81530 3.81598 3.81860 3.82398 3.82760 3.83034 3.83352 3.83726 3.84264 3.84330 3.84539 3.84721 3.85015 3.85059 3.85460 3.85998 3.86054 3.86191 3.86485 3.86698 3.87129 3.87236 3.87370 3.87655 3.87789 3.87988 3.88175 3.88699 3.88771 3.89134 3.89356 3.89656 3.89815 3.90049 3.90425 3.90625 3.90893 3.91044 3.91172 3.91616 3.91802 3.91923 3.92594 3.93183 3.93450 3.93861 3.93905 3.94413 3.94550 3.95057 3.95570 3.95579 3.96029 3.96350 3.96864 3.97124 3.97239 3.97456 3.97663 3.97847 3.98063 3.98720 3.99221 3.99628 4.00046 4.00474 4.00628 4.00837 4.01253 4.01513 4.01738 4.02211 4.02263 4.02754 4.02953 4.03223 4.03411 4.04039 4.04281 4.04470 4.04973 4.05237 4.05478 4.05615 4.05886 4.06048 4.06611 4.06977 4.07298 4.07441 4.07626 4.07996 4.08478 4.08840 4.08955 4.09320 4.09804 4.09953 4.10409 4.10835 4.11138 4.11442 4.11914 4.11946 4.12096 4.12422 4.12490 4.12626 4.12946 4.13318 4.13390 4.13699 4.14153 4.14251 4.14608 4.14639 4.14992 4.15178 4.15318 4.15502 4.15923 4.16030 4.16181 4.16638 4.17091 4.17230 4.17601 4.17855 4.18095 4.18504 4.18561 4.18693 4.19202 4.19299 4.19657 4.19879 4.20186 4.20623 4.20986 4.21207 4.21429 4.21473 4.21849 4.22009 4.22532 4.22751 4.22911 4.23213 4.23682 4.24125 4.24290 4.24485 4.24777 4.25058 4.25255 4.25552 4.25620 4.25954 4.26006 4.26627 4.26994 4.27085 4.27365 4.27616 4.27661 4.27730 4.27852 4.28272 4.28401 4.28542 4.28793 4.28946 4.29197 4.29593 4.29663 4.29822 4.30133 4.30287 4.30522 4.30754 4.30914 4.31193 4.31438 4.31686 4.31817 4.31821 4.32155 4.32451 4.32643 4.32799 4.33169 4.33551 4.33676 4.33819 4.34070 4.34313 4.34427 4.34724 4.34966 4.35121 4.35457 4.35635 4.35833 4.35984 4.36417 4.36563 4.36591 4.36786 4.37034 4.37283 4.37573 4.37855 4.38134 4.38200 4.38364 4.38796 4.38998 4.39163 4.39311 4.39592 4.40141 4.40233 4.40382 4.40658 4.40918 4.41143 4.41244 4.41617 4.42215 4.42790 4.42921 4.43322 4.43451 4.43759 4.44056 4.44349 4.44434 4.44769 4.45040 4.45177 4.45210 4.45410 4.46001 4.46043 4.46316 4.46611 4.46850 4.46977 4.47185 4.47513 4.47705 4.48080 4.48668 4.48757 4.48930 4.49020 4.49494 4.49677 4.50199 4.50340 4.50575 4.50655 4.51190 4.51338 4.51549 4.52006 4.52179 4.52522 4.52641 4.52808 4.53549 4.53971 4.54126 4.54327 4.54575 4.55001 4.55176 4.55529 4.55637 4.56063 4.56373 4.56728 4.57198 4.57628 4.57750 4.58305 4.58343 4.58676 4.59031 4.59523 4.59690 4.59922 4.60196 4.60567 4.61044 4.61430 4.61756 4.62153 4.62714 4.63076 4.63469 4.64005 4.64059 4.64716 4.64797 4.65048 4.65464 4.65926 4.66260 4.66383 4.66475 4.66764 4.66889 4.67296 4.67789 4.67996 4.68209 4.68466 4.68876 4.69006 4.69126 4.69724 4.69838 4.70324 4.70491 4.70880 4.71134 4.71314 4.72118 4.72269 4.72362 4.72936 4.73158 4.73310 4.73491 4.73782 4.74224 4.74383 4.74768 4.74849 4.75370 4.75420 4.75799 4.75828 4.76302 4.76612 4.76730 4.77195 4.77571 4.77839 4.78331 4.78515 4.78637 4.78752 4.78997 4.79151 4.79834 4.79981 4.80174 4.80299 4.80654 4.80822 4.81244 4.81666 4.81972 4.82107 4.82763 4.83009 4.83404 4.83582 4.83837 4.84381 4.84631 4.84992 4.85270 4.85482 4.85687 4.85984 4.86358 4.86549 4.86962 4.87080 4.87504 4.88174 4.88950 4.89364 4.89992 4.90574 4.90765 4.91014 4.91467 4.91876 4.92108 4.92564 4.92902 4.93190 4.93469 4.94060 4.94809 4.94857 4.95213 4.95566 4.95671 4.96005 4.96599 4.96740 4.97110 4.97211 4.97709 4.97949 4.98370 4.98662 4.99060 4.99615 4.99765 5.00390 5.00525 5.00738 5.01123 5.02089 5.02495 5.03017 5.03116 5.03543 5.03761 5.03927 5.04560 5.04844 5.04908 5.05373 5.05997 5.06100 5.06481 5.07030 5.07114 5.07581 5.07891 5.08002 5.08621 5.09301 5.09435 5.09894 5.10280 5.10364 5.10845 5.11763 5.12070 5.12589 5.13247 5.13881 5.14509 5.14960 5.15262 5.15626 5.15922 5.16235 5.16444 5.16774 5.16947 5.17389 5.17918 5.18436 5.18653 5.18916 5.19585 5.19921 5.21030 5.21108 5.21606 5.21898 5.22488 5.22669 5.23173 5.23601 5.23811 5.24599 5.25393 5.25768 5.25839 5.26308 5.26655 5.26843 5.27225 5.27575 5.27930 5.28093 5.29058 5.29173 5.29781 5.31099 5.31759 5.31983 5.32387 5.33017 5.33319 5.33462 5.33987 5.34240 5.34944 5.35291 5.36064 5.36518 5.37175 5.37670 5.37945 5.38624 5.39342 5.39842 5.40027 5.40276 5.40548 5.41301 5.41580 5.41915 5.42245 5.42596 5.42780 5.43186 5.43461 5.43849 5.44439 5.44710 5.44943 5.45322 5.45892 5.45968 5.46310 5.46641 5.46782 5.46862 5.47128 5.47352 5.47889 5.48081 5.48590 5.48762 5.49049 5.49512 5.50384 5.50446 5.51015 5.51612 5.51830 5.52138 5.52608 5.53163 5.53241 5.53702 5.54433 5.54696 5.55742 5.56018 5.56374 5.56688 5.57215 5.57281 5.58253 5.58445 5.59061 5.59318 5.59477 5.59754 5.59923 5.60479 5.60618 5.60945 5.61290 5.62021 5.62159 5.62988 5.63550 5.63744 5.64346 5.64897 5.65234 5.65622 5.66022 5.66309 5.67108 5.67189 5.67872 5.68359 5.68646 5.68937 5.69389 5.69551 5.70093 5.70627 5.71306 5.72039 5.72463 5.72927 5.73246 5.73833 5.73977 5.74390 5.74838 5.75108 5.75482 5.75702 5.75851 5.76294 5.76871 5.77489 5.77801 5.77883 5.78196 5.78573 5.78879 5.79383 5.79431 5.79589 5.80185 5.80735 5.80885 5.81098 5.82105 5.82582 5.82916 5.83266 5.83616 5.84341 5.84453 5.85046 5.85432 5.86015 5.86386 5.86905 5.87137 5.87583 5.88663 5.89390 5.90072 5.90961 5.91657 5.91993 5.93482 5.94320 5.95374 5.95971 5.97286 5.97764 5.99002 5.99500 5.99928 6.00380 6.01231 6.01656 6.02299 6.02477 6.03576 6.04068 6.04793 6.05674 6.06101 6.06842 6.07356 6.09163 6.09669 6.10251 6.11423 6.16332 6.17678 6.18872 6.19687 6.23864 6.35783 6.40865 6.55783 6.56059 6.56241 6.56947 6.60996 6.73487 6.75460 6.85986 6.87132 6.95523 6.97963 7.01635 7.12715 7.13360 7.30179 7.33169 7.36524 7.43350 7.45339 7.72773 8.85847 8.89127 9.03695 9.08892 9.30265 13.00656 13.00726 13.00755 13.00853 13.00907 13.00953 13.01291 13.02339 13.03790 13.23056 13.24371 13.26971 13.27724 13.30709 13.41312 13.49229 15.75637 23.29943 23.33307 23.33869 23.37957 23.38754 23.40462 23.40973 23.43318 23.45150 23.48421 23.50189 23.52032 23.55842 23.57291 23.59843 23.61092 23.62448 23.65619 23.69325 23.72624 23.75698 23.78841 23.80438 23.82500 23.84048 23.88363 23.88998 23.90175 23.91075 23.91145 23.93792 23.98821 24.00323 24.01108 24.03270 24.04705 24.05419 24.12832 24.13878 33.50510 33.67329 44.45297 58.30653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H F B C C C H C C C H C H H H C C H H H H H H H H H H H C H H C H H C H H O H 0.128880 0.499009 0.450169 1.498222 0.137493 0.147389 -0.085405 -0.074047 -0.091119 -0.073961 -0.559025 0.255438 -1.347771 0.220161 0.225775 0.210009 -0.311312 -0.070999 -0.109144 0.058118 -0.301317 -0.033492 0.124140 1.378025 -0.010682 -0.977468 0.219776 0.197407 -0.153904 -1.317239 0.189718 0.232646 0.220377 -0.455342 0.271458 -0.299161 -0.028669 -0.146905 0.040314 -0.272447 -0.054263 0.167157 1.550760 0.070772 -1.373703 0.238736 0.214292 0.199943 -0.898427 0.141770 0.156303 -0.116932 1.389792 0.007401 -1.315412 0.193621 0.217941 0.237917 -0.982553 -0.058693 0.192675 0.197592 -0.913018 -0.101599 0.195529 0.194127 -0.451405 0.414624 0.482387 0.689194 -0.489548 0.049395 -0.469138 -0.452223 -0.715541 0.044485 -0.693883 0.198575 0.075226 0.096547 -0.314278 -0.337294 0.212709 0.105560 0.232607 0.164499 0.096632 0.189060 0.179151 0.072743 0.159851 0.115881 0.372632 0.458657 -0.039225 0.062852 0.090561 0.075202 -0.002483 -0.307616 0.029485 0.194011 -0.463196 0.136460 -0.00000 6.8653 2.2725 6.2958 9.5882 -231.4796 -282.5615 -213.8820 -0.0358 55.6258 17.9079 11.1614 -39.9204 28.7590 -0.0358 55.6258 17.9079 -2697.9234 342.3350 -4666.8265 -975.8473 144.9306 -1395.1801 -536.6594 227.6216 -1732.1173 -0.5951 -29566.7266 -14399.4923 -68487.7090 1892.4442 -17601.5744 1511.9630 1881.1837 -15813.8680 2633.8814 -7405.0394 -14709.7204 -14526.1620 933.4597 -6499.8070 688.9238 GINC-G1NODER29 G1FRANK 05-Jun-2023 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-3472.6428137 RMSD=6.123e-07 Dipole=2.7010349,0.8940736,2.4769606 Quadrupole=8.2982142,-29.6798614,21.3816472,-0.0266033,41.3564547,13.3141063 PG=C01 [X(C39H59B1Cu1F1N2O1)] 0 3.383104 -0.27686 5.717712 0 4.879274 1.352452 7.639348 0 5.624944 -0.647215 7.742742 0 4.138111 -2.436269 9.474774 0 4.21071 -1.349356 9.512424 0 4.700169 0.114631 7.10293 0 5.888999 1.360659 8.589616 0 6.168007 2.252944 9.121301 0 6.362073 0.094779 8.654584 0 7.138523 -0.345386 9.254548 0 5.755848 -2.062479 7.52295 0 5.013157 -2.932041 8.333087 0 4.635028 -2.974695 10.824476 0 4.037067 -2.562088 11.640987 0 5.679976 -2.708342 11.00118 0 4.555805 -4.06344 10.87203 0 5.091102 -4.295096 8.046558 0 4.519249 -4.997388 8.639496 0 5.868743 -4.760039 6.995865 0 5.898634 -5.82061 6.776706 0 6.604247 -3.874403 6.219925 0 7.203852 -4.253509 5.402446 0 6.571942 -2.502942 6.47247 0 7.365477 -1.533163 5.609617 0 7.367289 -0.564228 6.110312 0 6.694642 -1.339976 4.242483 0 6.651003 -2.281464 3.690761 0 7.252253 -0.618055 3.640817 0 5.674177 -0.971182 4.355314 0 8.830111 -1.961927 5.450562 0 8.922725 -2.888418 4.879813 0 9.30898 -2.115512 6.420397 0 9.38938 -1.191251 4.914477 0 4.061163 2.479865 7.273429 0 4.476756 3.293926 6.210763 0 3.615855 4.316974 5.812789 0 3.890223 4.953374 4.981384 0 2.403827 4.521449 6.457823 0 1.743162 5.312001 6.12276 0 2.030949 3.713519 7.522647 0 1.079811 3.880533 8.01175 0 2.851063 2.670612 7.954911 0 2.404535 1.758671 9.087743 0 3.239166 1.106402 9.346429 0 2.040964 2.549349 10.351787 0 2.864648 3.191669 10.672577 0 1.807834 1.862885 11.169484 0 1.16407 3.181655 10.195579 0 1.244788 0.857228 8.640546 0 0.368055 1.450202 8.369296 0 0.955943 0.18073 9.448556 0 1.515622 0.250213 7.777323 0 5.789572 3.058566 5.478812 0 6.382967 2.358743 6.068178 0 6.614169 4.345077 5.340192 0 6.12498 5.073044 4.689509 0 7.589673 4.119623 4.902402 0 6.779377 4.819866 6.310175 0 5.543322 2.407677 4.10996 0 5.025807 1.454212 4.218012 0 6.490934 2.226169 3.59664 0 4.930459 3.050812 3.473767 0 2.659732 -2.779768 9.24875 0 2.290269 -2.36693 8.310788 0 2.052051 -2.371855 10.060491 0 2.501632 -3.860523 9.230035 0 1.066436 -1.687005 6.396942 0 1.621153 -2.048723 5.16733 0 2.8303 -3.086339 5.185649 0 0.556893 -2.470542 4.06102 0 2.075801 0.208887 4.283746 0 3.628561 -2.84457 5.892909 0 2.193321 -4.410686 5.70969 0 3.461869 -3.189908 3.784148 0 -0.093591 -3.743782 4.67824 0 -0.240126 -1.726628 3.949035 0 1.172925 -2.728528 2.668445 0 1.751296 -0.334838 3.403233 0 1.966666 -4.260593 6.768641 0 2.938176 -5.214403 5.668474 0 0.905243 -4.873531 4.996355 0 2.482328 -3.543971 2.65365 0 4.280061 -3.919882 3.792155 0 3.917504 -2.220375 3.559683 0 -0.868124 -4.13026 4.004924 0 -0.6044 -3.449312 5.600351 0 1.369061 -1.761981 2.196591 0 0.437445 -3.22575 2.023785 0 0.407324 -5.620767 5.62376 0 1.162441 -5.394377 4.074111 0 2.981591 -3.390279 1.690932 0 2.256659 -4.609873 2.695144 0 2.842868 0.896261 3.883307 0 0.926453 1.052224 4.845387 0 0.128485 0.393088 5.200246 0 1.266799 1.600202 5.72853 0 0.350632 2.063955 3.84819 0 -0.001394 1.546542 2.949866 0 1.139429 2.754246 3.531747 0 -0.791044 2.87008 4.434933 0 -0.456946 3.367721 5.355625 0 -1.621619 2.202067 4.699565 0 -1.220633 3.845901 3.47021 0 -1.988742 4.304943 3.827878