Gaussian 16 28-Mar-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 463.8910999999996 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;67,76,68,73;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);;/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:79nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCCHHHHCHHCHHH/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;s1;s67;s67;s68;s68;s67;s68;s73;s73;s73;s76;s76;s76;/rC:2.891,-.8837,4.2569;4.2741,1.0661,5.9484;5.0186,-.8839,6.4041;3.3377,-2.5112,8.0998;3.4955,-1.4333,8.1518;4.1291,-.2415,5.6037;5.2305,1.2353,6.9388;5.4791,2.203,7.3367;5.7022,.0006,7.2279;6.4469,-.3308,7.9295;5.2182,-2.3083,6.3838;4.4311,-3.1054,7.2259;3.3693,-3.0435,9.5375;2.6265,-2.5221,10.1461;4.3491,-2.8938,9.9974;3.1364,-4.1096,9.5832;4.6351,-4.4848,7.1778;4.0405,-5.1356,7.8058;5.5777,-5.0369,6.3211;5.7183,-6.111,6.2955;6.331,-4.2226,5.4865;7.0455,-4.6712,4.8083;6.1656,-2.8372,5.497;6.9303,-1.9565,4.5212;6.8086,-.9192,4.8352;6.3236,-2.0827,3.1146;6.4306,-3.1022,2.7352;6.826,-1.4073,2.4177;5.2589,-1.8377,3.1204;8.4352,-2.2512,4.5082;8.6521,-3.2514,4.1271;8.8658,-2.1723,5.5092;8.9507,-1.5376,3.8608;3.5127,2.1239,5.3368;4.0139,2.7215,4.1724;3.2443,3.7244,3.5825;3.5931,4.2009,2.6753;2.0259,4.1032,4.1283;1.439,4.8785,3.6504;1.5464,3.4803,5.2718;.5824,3.7685,5.6709;2.2774,2.4716,5.9;1.6987,1.7337,7.097;2.4811,1.1006,7.5165;1.2391,2.6851,8.2088;2.0484,3.3465,8.5274;.9064,2.1137,9.0789;.4019,3.3096,7.8889;.5569,.8098,6.6441;-.2699,1.3878,6.2239;.1719,.2337,7.4892;.8978,.1089,5.8788;5.302,2.2534,3.5139;5.8051,1.571,4.1995;6.2699,3.4089,3.2297;5.8636,4.1075,2.4949;7.2099,3.0221,2.8283;6.4961,3.972,4.1383;4.9833,1.463,2.2348;4.3241,.6186,2.4483;5.9009,1.076,1.7849;4.4865,2.0977,1.4969;1.9639,-2.742,7.4497;1.9315,-2.3313,6.4378;1.1758,-2.2651,8.0376;1.7398,-3.8099,7.3849;1.5579,-1.2486,2.8559;.9073,.0606,2.3781;.7691,-1.9291,3.2127;1.6813,.7468,2.0113;.45,.5795,3.2303;2.0061,-1.7609,1.9904;-.1555,-.0973,1.2828;.2965,-.6006,.42;-.9428,-.7679,1.6465;-.7742,1.2287,.8383;-1.2573,1.7377,1.6782;-.0103,1.9055,.4428;-1.5281,1.0883,.0581;/R:/0/N:76,13,63,26,30,45,49,55,59,73,68,19,38,17,21,40,36,67,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2/E:(2,3,4,5,6,7,8,9)(12,13)(14,15,16,17)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3 g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2362730.1.iqtc09.q/Gau-24742.inp" -scrdir="/scratch/2362730.1.iqtc09.q/" mem=13000MB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empir 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=2,38=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 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 12 12 1 1 1 1 12 1 1 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 0 0 1 1 1 1 0 1 1 0 1 1 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 (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= 2053 RedAO= T EigKep= 1.12D-06 NBF= 2053 NBsUse= 2027 1.00D-06 EigRej= 9.01D-07 NBFU= 2027 (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 69 70 71 72 74 75 77 78 79 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 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 67 68 73 76 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 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 79 79 79 1.00e+00 60 T Grimme-D3 -0.1156600026 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 0 463.8910999999996 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;67,76,68,73;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);;/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:79nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCCHHHHCHHCHHH/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;s1;s67;s67;s68;s68;s67;s68;s73;s73;s73;s76;s76;s76;/rC:2.891,-.8837,4.2569;4.2741,1.0661,5.9484;5.0186,-.8839,6.4041;3.3377,-2.5112,8.0998;3.4955,-1.4333,8.1518;4.1291,-.2415,5.6037;5.2305,1.2353,6.9388;5.4791,2.203,7.3367;5.7022,.0006,7.2279;6.4469,-.3308,7.9295;5.2182,-2.3083,6.3838;4.4311,-3.1054,7.2259;3.3693,-3.0435,9.5375;2.6265,-2.5221,10.1461;4.3491,-2.8938,9.9974;3.1363,-4.1096,9.5832;4.6351,-4.4849,7.1778;4.0405,-5.1356,7.8058;5.5777,-5.0368,6.3211;5.7183,-6.111,6.2955;6.331,-4.2226,5.4865;7.0455,-4.6712,4.8083;6.1656,-2.8372,5.497;6.9303,-1.9565,4.5212;6.8086,-.9192,4.8352;6.3236,-2.0827,3.1146;6.4306,-3.1022,2.7352;6.826,-1.4073,2.4178;5.2589,-1.8376,3.1204;8.4351,-2.2512,4.5082;8.6521,-3.2514,4.1271;8.8658,-2.1723,5.5092;8.9507,-1.5376,3.8608;3.5127,2.1239,5.3367;4.0139,2.7215,4.1724;3.2443,3.7244,3.5825;3.5931,4.2009,2.6752;2.0259,4.1032,4.1283;1.439,4.8785,3.6504;1.5464,3.4803,5.2719;.5824,3.7685,5.6709;2.2774,2.4716,5.9;1.6987,1.7337,7.097;2.4811,1.1006,7.5165;1.2391,2.6851,8.2088;2.0484,3.3465,8.5274;.9064,2.1137,9.0789;.402,3.3096,7.8889;.5569,.8098,6.6441;-.2699,1.3878,6.2239;.172,.2337,7.4892;.8978,.1089,5.8788;5.302,2.2534,3.5139;5.8051,1.571,4.1995;6.2699,3.4089,3.2297;5.8636,4.1075,2.4949;7.2099,3.0221,2.8283;6.4961,3.972,4.1383;4.9833,1.4631,2.2348;4.3241,.6186,2.4483;5.9009,1.076,1.7849;4.4865,2.0977,1.4969;1.9639,-2.742,7.4497;1.9315,-2.3313,6.4378;1.1758,-2.2651,8.0376;1.7398,-3.8099,7.385;1.5579,-1.2486,2.856;.9073,.0606,2.3781;.7691,-1.9291,3.2127;1.6813,.7468,2.0113;.4499,.5795,3.2303;2.0061,-1.7609,1.9904;-.1555,-.0973,1.2828;.2965,-.6006,.42;-.9428,-.7679,1.6465;-.7742,1.2287,.8383;-1.2573,1.7377,1.6782;-.0103,1.9055,.4428;-1.5281,1.0883,.0581;/R:/0/N:76,13,63,26,30,45,49,55,59,73,68,19,38,17,21,40,36,67,9,7,4,24,43,53,12,23,42,35,11,34,6,1,3,2/E:(2,3,4,5,6,7,8,9)(12,13)(14,15,16,17)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(33,34)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3 0.1455298 0.0908379 0.0858619 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= 2221 2219 2220 2221 2221 MxSgAt= 79 MxSgA2= 79. 1 Closed 1 1 1 -2957.05669231689 -2957.63322135119 -0.576529034300 -2959.01611979026 -1.382898439075 -2959.11244291523 -0.096323124971 -2959.12811500399 -0.015672088757 -2959.13398876309 -0.005873759101 -2959.13426698167 -0.000278218575 -2959.13429932121 -0.000032339539 -2959.13430270626 -0.000003385051 -2959.13430282947 -0.000000123217 -2959.13430290021 -0.000000070737 -2959.13430290595 -0.000000005743 -2959.13430290617 -0.000000000213 -2959.13430289887 0.000000007292 -2959.13430291063 -0.000000011758 -2959.13430290466 0.000000005969 -2959.13430291171 -0.000000007052 -2959.13430292914 -0.000000017423 -2959.13430292212 0.000000007017 -2959.13430292023 0.000000001894 -2959.13430291715 0.000000003073 -2959.13430291469 0.000000002468 -2959.13430291336 0.000000001328 -2959.13430291312 0.000000000241 -2959.13430291014 0.000000002976 -2959.13430291296 -0.000000002820 -2959.13430291170 0.000000001260 -2959.13430291296 -0.000000001261 -2959.13430291339 -0.000000000427 -2959.13430291427 -0.000000000879 -2959.13430291566 -0.000000001387 -2959.13430291467 0.000000000990 -2959.13430291473 -0.000000000059 -2959.13430291682 -0.000000002093 -2959.13430290825 0.000000008574 -2959.13430291130 -0.000000003056 -2959.13430291115 0.000000000155 -2959.13430291437 -0.000000003220 -2959.13430291309 0.000000001281 -2959.13430291322 -0.000000000132 -2959.13430291805 -0.000000004830 -2959.13430291696 0.000000001090 -2959.13430291915 -0.000000002189 -2959.13430291896 0.000000000188 -2959.13430291885 0.000000000110 -2959.13430291833 0.000000000520 -2959.13430292 46 2.949046716003e+03 -1.605604849414e+04 5.610112264313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1693217265 LenY= 1687869609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT430985S Tue Mar 29 06:36:18 2022 -14.38409 -14.38345 -10.22134 -10.21901 -10.21890 -10.21839 -10.21811 -10.18890 -10.18889 -10.18773 -10.18769 -10.18047 -10.18044 -10.17970 -10.17960 -10.17759 -10.17606 -10.17366 -10.17361 -10.17228 -10.17223 -10.15957 -10.15954 -10.15913 -10.15912 -10.15300 -10.15300 -10.15227 -10.15218 -10.13715 -10.13351 -10.12549 -10.08993 -4.24335 -2.73933 -2.73453 -2.73248 -1.05035 -0.94836 -0.87569 -0.85812 -0.81851 -0.81757 -0.79382 -0.78894 -0.78417 -0.75716 -0.75285 -0.73381 -0.72890 -0.72759 -0.68339 -0.68322 -0.68138 -0.68109 -0.67719 -0.66148 -0.63811 -0.63740 -0.63526 -0.60154 -0.59598 -0.58474 -0.58142 -0.57611 -0.55171 -0.54445 -0.54270 -0.53560 -0.51684 -0.51036 -0.49540 -0.49028 -0.46759 -0.46246 -0.45667 -0.45067 -0.44555 -0.44289 -0.43905 -0.43807 -0.43686 -0.43577 -0.43372 -0.42842 -0.42614 -0.41828 -0.41625 -0.40907 -0.40647 -0.39645 -0.38943 -0.38922 -0.38680 -0.38625 -0.38460 -0.37945 -0.37876 -0.37818 -0.37438 -0.36577 -0.36298 -0.36098 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1.85425 1.85557 1.85665 1.86031 1.86267 1.86373 1.86897 1.87027 1.87221 1.87431 1.88235 1.88436 1.88553 1.89332 1.89508 1.89747 1.90202 1.90381 1.90658 1.90719 1.91672 1.92091 1.92552 1.93016 1.93574 1.94072 1.94400 1.94501 1.95705 1.96582 1.96932 1.97111 1.97631 1.98024 1.98205 1.98686 1.99085 1.99380 1.99643 2.00522 2.01426 2.01978 2.02995 2.03173 2.03241 2.03592 2.03772 2.04241 2.04616 2.04997 2.05878 2.06230 2.07725 2.08130 2.08491 2.08981 2.10408 2.10692 2.10857 2.11210 2.11941 2.12332 2.12711 2.12962 2.13646 2.13806 2.14389 2.14831 2.15007 2.15430 2.15599 2.15818 2.16805 2.16861 2.17482 2.18655 2.18987 2.19214 2.20140 2.20620 2.20815 2.21596 2.21640 2.22046 2.22121 2.22214 2.23865 2.24114 2.24987 2.26467 2.26683 2.27120 2.27609 2.27627 2.28012 2.28806 2.29332 2.29498 2.30090 2.30428 2.30640 2.30892 2.31383 2.32439 2.33169 2.33229 2.33586 2.34404 2.34594 2.35653 2.36126 2.36358 2.36772 2.37117 2.37170 2.37264 2.38181 2.39289 2.40022 2.40723 2.41460 2.41587 2.43051 2.43223 2.43759 2.44244 2.44842 2.45380 2.46173 2.46348 2.47357 2.47439 2.48758 2.49008 2.49060 2.49893 2.50115 2.51085 2.52833 2.54291 2.56542 2.57293 2.57891 2.58585 2.59488 2.59937 2.61060 2.61222 2.61486 2.61850 2.62187 2.63120 2.64144 2.64680 2.64821 2.66152 2.66645 2.66891 2.67623 2.67775 2.68617 2.68739 2.69255 2.70166 2.70754 2.70945 2.71791 2.73008 2.73100 2.73785 2.74328 2.75216 2.75772 2.77629 2.78410 2.78745 2.78886 2.79448 2.80795 2.80943 2.81327 2.81887 2.82658 2.82882 2.82925 2.83413 2.83545 2.83802 2.84150 2.84674 2.85160 2.85332 2.85859 2.86033 2.86599 2.86686 2.86989 2.87118 2.87277 2.87877 2.88690 2.88853 2.89140 2.89564 2.89831 2.90296 2.90366 2.90377 2.90482 2.90878 2.91407 2.91682 2.92340 2.92589 2.93662 2.93759 2.93952 2.94012 2.94738 2.94902 2.95045 2.95453 2.95717 2.96073 2.96521 2.96612 2.97768 2.97820 2.98312 2.98598 2.99237 2.99690 2.99816 3.00422 3.00899 3.00965 3.01021 3.01642 3.01777 3.02320 3.02731 3.03039 3.03633 3.03725 3.03918 3.04243 3.04433 3.04699 3.04794 3.05617 3.05716 3.06414 3.06589 3.07549 3.07845 3.07898 3.08433 3.08972 3.09030 3.09309 3.09429 3.09957 3.10393 3.10598 3.11177 3.11456 3.12047 3.12356 3.12540 3.12934 3.13165 3.13466 3.14382 3.14691 3.14697 3.14903 3.15185 3.15388 3.15578 3.15952 3.16010 3.16687 3.16895 3.17172 3.17685 3.17803 3.17935 3.18356 3.19026 3.19174 3.19271 3.19624 3.19657 3.20113 3.20394 3.20601 3.21116 3.21348 3.21454 3.21707 3.21951 3.22018 3.22545 3.22742 3.22918 3.23141 3.23223 3.23918 3.24188 3.24426 3.24820 3.25050 3.25092 3.25394 3.25487 3.25874 3.25997 3.26528 3.27134 3.27428 3.27650 3.27787 3.28109 3.28415 3.28708 3.28944 3.29953 3.30023 3.30225 3.30820 3.30974 3.31208 3.31537 3.31570 3.31784 3.32670 3.33029 3.33109 3.33346 3.33697 3.34002 3.34439 3.35063 3.35276 3.35363 3.35451 3.35693 3.36007 3.36463 3.36584 3.36808 3.37156 3.37181 3.37416 3.37875 3.38142 3.38251 3.38654 3.38811 3.39136 3.39301 3.39456 3.39866 3.40057 3.40642 3.40984 3.41148 3.41669 3.41733 3.41913 3.42020 3.42155 3.42898 3.43101 3.43884 3.44421 3.44638 3.44871 3.45023 3.45443 3.45589 3.45788 3.46213 3.46435 3.46914 3.46974 3.47070 3.47547 3.47810 3.48046 3.48102 3.49065 3.49121 3.49835 3.49915 3.50134 3.50497 3.50622 3.50929 3.51010 3.51555 3.51996 3.52138 3.52551 3.52738 3.53185 3.53374 3.53421 3.53717 3.53760 3.54229 3.54510 3.54702 3.55065 3.55167 3.55628 3.55908 3.56036 3.56227 3.56686 3.56945 3.57290 3.57471 3.57814 3.58163 3.58336 3.58561 3.58819 3.58924 3.59537 3.59673 3.59978 3.60032 3.60389 3.60714 3.61225 3.61812 3.62180 3.62364 3.62732 3.62937 3.63003 3.63152 3.63482 3.63693 3.63712 3.63986 3.64233 3.64716 3.65052 3.65462 3.66018 3.66211 3.66242 3.66695 3.66895 3.66993 3.67627 3.68000 3.68391 3.68632 3.68763 3.68916 3.69271 3.69363 3.69512 3.69800 3.70637 3.70863 3.71613 3.71929 3.72107 3.72371 3.72870 3.73450 3.73479 3.73547 3.74256 3.74991 3.75188 3.76029 3.76065 3.76589 3.76975 3.77259 3.77312 3.77617 3.78091 3.78252 3.79155 3.79586 3.79909 3.80664 3.80719 3.81383 3.81811 3.82006 3.82187 3.82341 3.82971 3.83000 3.83579 3.84186 3.84576 3.84782 3.84839 3.85108 3.85294 3.85688 3.85840 3.86266 3.86758 3.86860 3.87123 3.87257 3.88225 3.88532 3.88800 3.89384 3.90251 3.90412 3.90601 3.90710 3.91372 3.92091 3.92641 3.93005 3.93313 3.93438 3.94177 3.94362 3.94721 3.95070 3.95643 3.96045 3.96739 3.97246 3.97391 3.97990 3.98006 3.98767 3.99080 3.99224 4.00050 4.00174 4.00367 4.01172 4.01307 4.02417 4.02582 4.03155 4.03327 4.03810 4.03859 4.05073 4.05533 4.05744 4.05929 4.06434 4.06952 4.06960 4.07152 4.07839 4.08039 4.08543 4.08688 4.09447 4.09518 4.09674 4.10304 4.10441 4.10588 4.11506 4.12004 4.12098 4.12199 4.12460 4.12557 4.12861 4.12920 4.12989 4.13748 4.13864 4.14149 4.15026 4.15280 4.15530 4.15594 4.15868 4.16182 4.16465 4.17253 4.17545 4.17742 4.18109 4.18514 4.18561 4.19380 4.19685 4.19753 4.20006 4.20091 4.20826 4.21168 4.21567 4.21705 4.22107 4.22200 4.23130 4.23695 4.23739 4.23931 4.23984 4.24617 4.24776 4.24921 4.25200 4.25285 4.25535 4.26526 4.26575 4.26665 4.26733 4.27472 4.27627 4.27654 4.27781 4.28308 4.28349 4.28717 4.28929 4.29360 4.29484 4.29746 4.29835 4.29863 4.30054 4.30262 4.30470 4.30768 4.31251 4.31337 4.31424 4.31930 4.31963 4.32247 4.32690 4.32892 4.33167 4.33326 4.33647 4.34071 4.34294 4.34961 4.35186 4.35430 4.36232 4.36293 4.36443 4.36580 4.36866 4.37436 4.37441 4.37490 4.38044 4.38442 4.39246 4.39466 4.39796 4.40030 4.40112 4.40611 4.40983 4.41124 4.41776 4.41819 4.42000 4.42172 4.43073 4.43221 4.43235 4.44073 4.44317 4.44756 4.44775 4.45052 4.45764 4.45826 4.46032 4.46805 4.46850 4.47543 4.47799 4.48262 4.48384 4.48871 4.49025 4.49319 4.50055 4.50549 4.51348 4.51893 4.52056 4.52280 4.52336 4.52523 4.53276 4.53470 4.53705 4.53798 4.54168 4.55059 4.55604 4.56606 4.56682 4.57686 4.58402 4.58614 4.59160 4.59805 4.59943 4.60645 4.60732 4.61831 4.61986 4.63391 4.64025 4.64836 4.64875 4.65300 4.66013 4.66234 4.66441 4.66709 4.66794 4.67590 4.67775 4.68183 4.68800 4.69254 4.69979 4.70097 4.70816 4.71309 4.72086 4.72497 4.72614 4.73146 4.73613 4.74065 4.74104 4.74595 4.74614 4.75034 4.75171 4.75319 4.75844 4.76121 4.76840 4.76988 4.77213 4.77805 4.78564 4.78700 4.79405 4.80037 4.80593 4.80692 4.81286 4.81433 4.81846 4.82164 4.82863 4.83307 4.83721 4.83800 4.84193 4.84297 4.84800 4.85583 4.86340 4.87621 4.88569 4.88848 4.89951 4.90283 4.90851 4.91012 4.91138 4.91686 4.92136 4.92183 4.92566 4.93470 4.93745 4.93811 4.94542 4.95037 4.95278 4.95667 4.96219 4.96808 4.97444 4.97679 4.97886 4.98371 4.99209 4.99276 5.00014 5.00480 5.00646 5.01524 5.01925 5.02451 5.02827 5.02863 5.03685 5.03902 5.04267 5.04616 5.05836 5.05888 5.07176 5.07926 5.09196 5.09311 5.09391 5.10901 5.11007 5.12396 5.13331 5.13683 5.13949 5.14704 5.14777 5.15142 5.15232 5.16114 5.16244 5.16859 5.16888 5.18242 5.19560 5.20504 5.20768 5.22254 5.22954 5.23820 5.23924 5.24681 5.25475 5.25540 5.25942 5.26014 5.26207 5.27009 5.27609 5.28933 5.30230 5.31181 5.31762 5.32033 5.33016 5.33156 5.34217 5.34370 5.35435 5.35541 5.36766 5.37208 5.38738 5.39077 5.39185 5.39343 5.39584 5.39835 5.40296 5.40489 5.40774 5.41030 5.41323 5.41967 5.42079 5.42148 5.42966 5.43324 5.43663 5.43909 5.44130 5.44321 5.44729 5.45201 5.45270 5.45681 5.45712 5.46260 5.46516 5.46631 5.47493 5.48223 5.48259 5.48877 5.50302 5.50871 5.51259 5.51747 5.53405 5.53447 5.54671 5.54787 5.55313 5.55549 5.56441 5.56523 5.56993 5.57290 5.57721 5.58334 5.58600 5.58909 5.59428 5.59638 5.60499 5.61167 5.62262 5.62538 5.63594 5.63951 5.64749 5.64851 5.65649 5.66227 5.66417 5.66654 5.67434 5.69352 5.69988 5.70208 5.70791 5.71266 5.72488 5.73205 5.73239 5.73899 5.73975 5.74230 5.74419 5.74593 5.74839 5.75108 5.76276 5.76814 5.77124 5.77241 5.77423 5.78030 5.79169 5.79376 5.79601 5.79913 5.80990 5.82026 5.82992 5.83187 5.83418 5.84244 5.85261 5.85642 5.86260 5.87229 5.87377 5.87626 5.87925 5.91529 5.91834 5.93587 5.94467 5.95904 5.96653 5.97631 5.98384 5.98875 5.99997 6.00598 6.01203 6.03634 6.04748 6.04869 6.06064 6.07687 6.08425 6.14526 6.25516 6.35874 6.39850 6.55465 6.55594 6.55697 6.60570 6.86033 13.01839 13.01918 13.02046 13.02085 13.02120 13.02148 13.02677 13.03488 13.06954 13.20893 13.23697 13.23972 13.24693 13.28931 13.36295 13.53991 23.22615 23.26264 23.29199 23.31474 23.33434 23.35277 23.36113 23.38564 23.39184 23.44006 23.45923 23.51414 23.53461 23.54214 23.56072 23.59965 23.63016 23.67922 23.71834 23.80219 23.86996 23.88504 23.89601 23.89737 23.95325 23.96499 23.97140 23.98648 24.00887 24.11915 24.12824 33.44613 33.64678 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 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 C C H H H H C H H C H H H -0.908515 0.600414 0.372562 1.414498 0.059155 1.264907 -0.085846 -0.071495 -0.126583 -0.021747 -0.718210 0.100737 -1.304435 0.212622 0.220006 0.191487 -0.289256 -0.001162 -0.130209 0.095184 -0.287684 -0.001060 0.106921 1.422356 0.061145 -0.865617 0.240940 0.156088 -0.077901 -1.309668 0.192932 0.219195 0.211732 -0.474853 0.213523 -0.254909 -0.025313 -0.189751 0.070689 -0.254295 -0.025533 0.210619 1.420371 0.137981 -1.308089 0.217808 0.209040 0.200676 -1.072290 0.218254 0.208621 -0.027057 1.423565 0.148841 -1.314572 0.203213 0.208084 0.217356 -1.062394 -0.036645 0.207944 0.219305 -0.861612 -0.080156 0.155893 0.240069 -0.758588 0.476020 0.259609 -0.070058 -0.070085 0.257848 -0.092216 0.160604 0.160992 -0.886207 0.142596 0.142363 0.189247 -0.00000 5.3586 2.0438 5.7209 8.1007 -181.6786 -210.2664 -164.1284 0.3063 36.0498 3.2886 3.6792 -24.9086 21.2294 0.3063 36.0498 3.2886 -2173.9032 75.7258 -2934.7645 -757.9753 27.2901 -907.8750 -544.7396 34.8606 -1072.1381 -5.9584 -23400.3751 -8275.0379 -37798.7296 1625.0947 -11521.0916 1380.6177 1309.8368 -10890.8237 1613.9145 -5310.0572 -9567.1831 -7959.6321 604.2258 -4060.3776 605.0841 GINC-G1NODER3 ROOT 29-Mar-2022 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-2959.1343029 RMSD=4.390e-10 Dipole=2.1082499,0.8041044,2.2507903 Quadrupole=2.735391,-18.5189158,15.7835248,0.2276925,26.8021058,2.4450297 PG=C01 [X(C31H45Cu1N2)] 0 2.891045 -0.88368 4.256933 0 4.274086 1.066144 5.94844 0 5.018554 -0.883907 6.404098 0 3.337654 -2.511162 8.099816 0 3.495538 -1.433288 8.151773 0 4.129067 -0.241539 5.603738 0 5.230487 1.235273 6.938779 0 5.479109 2.203029 7.336723 0 5.702221 0.000613 7.227895 0 6.446893 -0.3308 7.929524 0 5.218191 -2.308337 6.383791 0 4.431117 -3.105388 7.225854 0 3.369345 -3.043538 9.537524 0 2.626467 -2.522103 10.146077 0 4.349062 -2.893798 9.99737 0 3.136349 -4.109631 9.583156 0 4.635114 -4.484852 7.17777 0 4.0405 -5.13561 7.805841 0 5.577728 -5.036848 6.321137 0 5.718299 -6.110976 6.295476 0 6.330966 -4.222637 5.486493 0 7.045503 -4.671202 4.808344 0 6.165615 -2.837183 5.496983 0 6.930315 -1.956469 4.521243 0 6.808586 -0.919205 4.835175 0 6.323575 -2.082717 3.114566 0 6.430595 -3.102195 2.73517 0 6.825979 -1.407314 2.417751 0 5.258865 -1.837649 3.120415 0 8.435146 -2.251194 4.50819 0 8.652113 -3.251441 4.127118 0 8.865791 -2.172301 5.509226 0 8.950696 -1.537556 3.860844 0 3.5127 2.123862 5.336747 0 4.013908 2.721462 4.172367 0 3.244264 3.724425 3.582531 0 3.593108 4.200867 2.675249 0 2.025938 4.103164 4.128254 0 1.439019 4.87848 3.650374 0 1.546437 3.480282 5.271852 0 0.582379 3.768512 5.670922 0 2.277378 2.471638 5.899985 0 1.698743 1.733714 7.09696 0 2.481148 1.100605 7.516465 0 1.239111 2.685133 8.208774 0 2.048356 3.346492 8.527408 0 0.906385 2.113723 9.078879 0 0.401954 3.309578 7.888881 0 0.556909 0.8098 6.644123 0 -0.269865 1.387788 6.223917 0 0.171952 0.233701 7.489204 0 0.897815 0.108873 5.878759 0 5.302018 2.253369 3.513883 0 5.805124 1.570957 4.199531 0 6.269885 3.408859 3.229691 0 5.863622 4.107538 2.494912 0 7.209867 3.022056 2.828259 0 6.496115 3.971954 4.138314 0 4.98335 1.463051 2.234798 0 4.324117 0.618588 2.448306 0 5.900922 1.075993 1.784885 0 4.486455 2.097669 1.496871 0 1.96387 -2.742034 7.449668 0 1.931483 -2.331317 6.437819 0 1.175787 -2.26513 8.037604 0 1.739755 -3.809904 7.384952 0 1.557914 -1.248552 2.855954 0 0.90731 0.060615 2.378125 0 0.769122 -1.929103 3.212734 0 1.681329 0.746834 2.011268 0 0.449948 0.579479 3.230342 0 2.006086 -1.760903 1.990375 0 -0.155484 -0.097294 1.282758 0 0.29651 -0.600555 0.419985 0 -0.942826 -0.767896 1.646526 0 -0.77417 1.22865 0.838302 0 -1.257326 1.737737 1.678174 0 -0.010306 1.905481 0.442826 0 -1.528118 1.088267 0.058097