Gaussian 16 30-Jul-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 567.9261063999996 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;67,71,74,77,81;84,85,78,88,89,69;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)(4,5);/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;3.3,6.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3HHNHHCCHHFFHH/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;s67;s71;s71;s71;s74;s74;s74;s69;s77;s77;s77;s81;s81;s78;s78;s84;s85;s84;s85;s84;s85;/rC:2.0533,-1.3056,4.37;3.279,.6065,6.2667;4.4061,-1.2098,6.1608;3.2714,-3.4917,7.5503;3.1941,-2.4348,7.8095;3.2978,-.609,5.6636;4.3599,.7635,7.1224;4.5156,1.6649,7.6879;5.0697,-.3869,7.058;5.972,-.6945,7.5558;4.8335,-2.5288,5.766;4.2989,-3.6349,6.4388;3.6835,-4.2424,8.8236;2.9619,-4.0545,9.6224;4.6675,-3.9229,9.1751;3.7195,-5.3219,8.663;4.7035,-4.8993,6.0101;4.3,-5.7803,6.4918;5.5947,-5.0449,4.9573;5.886,-6.0363,4.6325;6.098,-3.929,4.3027;6.7736,-4.0621,3.4678;5.7243,-2.6424,4.6894;6.2061,-1.4284,3.909;5.965,-.5344,4.4856;5.4529,-1.3269,2.5731;5.6611,-2.1926,1.9402;5.752,-.428,2.0286;4.3731,-1.2866,2.7321;7.7241,-1.4262,3.6907;8.0453,-2.2516,3.0519;8.2625,-1.5065,4.6377;8.0324,-.4983,3.2029;2.2655,1.599,6.0175;2.4103,2.4357,4.903;1.4011,3.3717,4.6691;1.4724,4.0311,3.8138;.3066,3.4674,5.5152;-.4662,4.1994,5.3141;.1852,2.6157,6.6065;-.6835,2.6952,7.2466;1.1603,1.6566,6.8803;.9864,.6621,8.0184;1.9698,.2628,8.2704;.4193,1.2931,9.2952;1.0051,2.1594,9.6103;.4337,.5625,10.107;-.6169,1.6143,9.1703;.1168,-.5191,7.5553;-.8887,-.1822,7.2915;.0283,-1.2648,8.3487;.5461,-1.0092,6.6798;3.5873,2.3247,3.9462;4.304,1.6173,4.3645;4.3176,3.6633,3.7745;3.6817,4.4146,3.3014;5.199,3.5323,3.1425;4.6476,4.0618,4.7365;3.1275,1.7624,2.593;2.6721,.7772,2.7136;3.9733,1.66,1.9099;2.3912,2.4175,2.1222;1.8886,-3.9468,7.0595;1.582,-3.3947,6.1691;1.1354,-3.7924,7.8359;1.8908,-5.0056,6.7931;.6489,-1.9225,2.8851;.4001,-2.29,3.8866;.9987,-4.5783,2.9518;1.6623,-2.089,2.5112;-.1006,-.69,2.4001;.5887,.0267,1.9421;-.8018,-.9659,1.6006;-.8947,.0137,3.505;-1.5882,-.7022,3.9623;-.2094,.3278,4.3019;-1.6799,1.2353,3.0255;.244,-3.8155,2.2914;-2.3384,.9523,2.1989;-.9826,1.9769,2.623;-2.4995,1.8944,4.0492;-3.2139,1.2568,4.3866;-1.9219,2.1313,4.849;-1.2447,-3.7904,2.6385;.5515,-3.5957,.8096;-1.3589,-3.7842,3.7237;1.6271,-3.4598,.6852;-1.8887,-4.9633,2.1714;.1975,-4.7351,.0443;-1.7771,-2.9499,2.1889;.0047,-2.7546,.379;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,77,9,7,4,24,43,53,12,23,42,35,11,34,6,1,81,3,2;84,85,78,88,89,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(34,35);(1,2)(4,5)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;3.3,6.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3220485.1.iqtc04.q/Gau-6605.inp" -scrdir="/scratch/3220485.1.iqtc04.q/" mem=3GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empi 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=7,38=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 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 1 16 1 12 1 1 12 1 1 12 12 1 1 14 1 1 12 12 1 1 19 19 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 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 18.9984033 18.9984033 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 1 0 1 0 1 1 0 1 1 0 0 1 1 2 1 1 0 0 1 1 1 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 -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_iqtc04/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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 2406 RedAO= T EigKep= 1.09D-06 NBF= 2406 NBsUse= 2373 1.00D-06 EigRej= 9.68D-07 NBFU= 2373 (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 68 70 72 73 75 76 79 80 82 83 86 87 90 91 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 71 74 77 78 84 85 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 81 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 69 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 88 89 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 91 91 91 1.00e+00 60 T Grimme-D3 -0.1417678148 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 0 567.9261063999996 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;67,71,74,77,81;84,85,78,88,89,69;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)(4,5);/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;3.3,6.1;/rA:91nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3HHNHHCCHHFFHH/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;s67;s71;s71;s71;s74;s74;s74;s69;s77;s77;s77;s81;s81;s78;s78;s84;s85;s84;s85;s84;s85;/rC:2.0533,-1.3056,4.37;3.2789,.6065,6.2667;4.4061,-1.2098,6.1608;3.2714,-3.4917,7.5503;3.1941,-2.4348,7.8095;3.2978,-.609,5.6636;4.3599,.7635,7.1224;4.5156,1.6649,7.6879;5.0697,-.3869,7.058;5.972,-.6945,7.5558;4.8335,-2.5288,5.766;4.2989,-3.6349,6.4388;3.6835,-4.2424,8.8236;2.9619,-4.0545,9.6224;4.6675,-3.9229,9.1751;3.7195,-5.3219,8.663;4.7035,-4.8993,6.0101;4.3,-5.7803,6.4918;5.5947,-5.0449,4.9573;5.886,-6.0363,4.6325;6.098,-3.929,4.3027;6.7736,-4.0621,3.4678;5.7243,-2.6424,4.6894;6.2061,-1.4284,3.909;5.965,-.5344,4.4856;5.4529,-1.3269,2.5731;5.6611,-2.1926,1.9402;5.752,-.428,2.0286;4.3731,-1.2866,2.7321;7.7241,-1.4262,3.6906;8.0453,-2.2516,3.0519;8.2625,-1.5065,4.6377;8.0324,-.4983,3.2029;2.2655,1.599,6.0175;2.4103,2.4357,4.903;1.4011,3.3717,4.6691;1.4724,4.0311,3.8138;.3066,3.4674,5.5152;-.4662,4.1994,5.3141;.1852,2.6157,6.6065;-.6835,2.6952,7.2466;1.1603,1.6566,6.8803;.9864,.6621,8.0184;1.9698,.2628,8.2704;.4193,1.2931,9.2952;1.0051,2.1594,9.6103;.4337,.5625,10.107;-.6169,1.6143,9.1703;.1168,-.5191,7.5553;-.8887,-.1822,7.2914;.0283,-1.2648,8.3487;.5461,-1.0092,6.6798;3.5873,2.3247,3.9462;4.304,1.6173,4.3645;4.3176,3.6633,3.7745;3.6817,4.4146,3.3014;5.199,3.5323,3.1425;4.6476,4.0618,4.7365;3.1275,1.7624,2.593;2.6721,.7772,2.7136;3.9733,1.66,1.9099;2.3912,2.4176,2.1222;1.8886,-3.9468,7.0595;1.582,-3.3947,6.1691;1.1354,-3.7924,7.8359;1.8908,-5.0056,6.7931;.6489,-1.9225,2.8851;.4001,-2.2901,3.8865;.9987,-4.5783,2.9518;1.6622,-2.089,2.5112;-.1006,-.69,2.4001;.5887,.0267,1.9421;-.8018,-.9659,1.6006;-.8947,.0137,3.505;-1.5882,-.7022,3.9623;-.2094,.3278,4.3019;-1.6799,1.2353,3.0255;.244,-3.8155,2.2914;-2.3384,.9523,2.1989;-.9826,1.9769,2.623;-2.4995,1.8944,4.0492;-3.2139,1.2568,4.3866;-1.9219,2.1313,4.849;-1.2447,-3.7904,2.6384;.5515,-3.5957,.8096;-1.3589,-3.7842,3.7237;1.6271,-3.4598,.6852;-1.8887,-4.9633,2.1714;.1975,-4.7351,.0443;-1.7771,-2.9499,2.1889;.0048,-2.7545,.379;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,77,9,7,4,24,43,53,12,23,42,35,11,34,6,1,81,3,2;84,85,78,88,89,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(34,35);(1,2)(4,5)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;3.3,6.1 0.0814795 0.0771695 0.0582320 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= 2505 2467 2484 2500 2505 MxSgAt= 91 MxSgA2= 91. 1 Closed 1 1 1 -3403.91651158157 -3403.65434374002 0.262167841549 -3405.44772470001 -1.793380959987 -3406.19839880386 -0.750674103849 -3406.26464854903 -0.066249745176 -3406.28041737745 -0.015768828418 -3406.28292294135 -0.002505563894 -3406.28325474612 -0.000331804777 -3406.28326855391 -0.000013807787 -3406.28327305352 -0.000004499612 -3406.28327349644 -0.000000442920 -3406.28327365311 -0.000000156668 -3406.28327367315 -0.000000020040 -3406.28327361148 0.000000061669 -3406.28327360129 0.000000010190 -3406.28327360728 -0.000000005994 -3406.28327360361 0.000000003676 -3406.28327360327 0.000000000342 -3406.28327360248 0.000000000784 -3406.28327360412 -0.000000001637 -3406.28327360869 -0.000000004571 -3406.28327360874 -0.000000000051 -3406.28327361061 -0.000000001870 -3406.28327361107 -0.000000000458 -3406.28327361040 0.000000000669 -3406.28327361416 -0.000000003760 -3406.28327360948 0.000000004678 -3406.28327361043 -0.000000000948 -3406.28327361628 -0.000000005848 -3406.28327362257 -0.000000006297 -3406.28327362129 0.000000001281 -3406.28327361870 0.000000002596 -3406.28327361740 0.000000001302 -3406.28327361844 -0.000000001046 -3406.28327361559 0.000000002852 -3406.28327361354 0.000000002048 -3406.28327363700 -0.000000023454 -3406.28327361199 0.000000025009 -3406.28327362105 -0.000000009066 -3406.28327361437 0.000000006681 -3406.28327360642 0.000000007949 -3406.28327360845 -0.000000002025 -3406.28327360741 0.000000001035 -3406.28327360464 0.000000002772 -3406.28327360340 0.000000001241 -3406.28327361009 -0.000000006696 -3406.28327360659 0.000000003500 -3406.28327360582 0.000000000771 -3406.28327360879 -0.000000002969 -3406.28327360592 0.000000002872 -3406.28327360620 -0.000000000278 -3406.28327361 51 3.394160394613e+03 -2.034571542571e+04 7.388513238913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 387883357 LenY= 380525701 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2034287.800S Thu Aug 1 17:11:44 2024 -24.63337 -24.63277 -19.02554 -14.40066 -14.39896 -14.29147 -10.24296 -10.23313 -10.23164 -10.23067 -10.22514 -10.21220 -10.21151 -10.21089 -10.20223 -10.20216 -10.19376 -10.19274 -10.19235 -10.19221 -10.18892 -10.18802 -10.18587 -10.18537 -10.18474 -10.18438 -10.17894 -10.17632 -10.17525 -10.16835 -10.16771 -10.16730 -10.16658 -10.16458 -10.16320 -10.16252 -10.16199 -10.15875 -10.15584 -10.15175 -4.28481 -2.78151 -2.77681 -2.77489 -1.15513 -1.15120 -1.06616 -0.96232 -0.95058 -0.88596 -0.87758 -0.86684 -0.83041 -0.82339 -0.80473 -0.79801 -0.79316 -0.78208 -0.76546 -0.74320 -0.74097 -0.73258 -0.72383 -0.69461 -0.69388 -0.68990 -0.68799 -0.68507 -0.67220 -0.66679 -0.65196 -0.64799 -0.64094 -0.61528 -0.61271 -0.60477 -0.59442 -0.58739 -0.58138 -0.56234 -0.55620 -0.54883 -0.52744 -0.52550 -0.52131 -0.50376 -0.50143 -0.49696 -0.47888 -0.47438 -0.47307 -0.47297 -0.46563 -0.46491 -0.46184 -0.45713 -0.45597 -0.45170 -0.45048 -0.44641 -0.44505 -0.44231 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0.87526 0.87742 0.87860 0.88071 0.88403 0.88624 0.88770 0.88952 0.89132 0.89299 0.89472 0.89503 0.89814 0.90089 0.90280 0.90605 0.90769 0.90853 0.90911 0.91115 0.91226 0.91375 0.91797 0.91997 0.92159 0.92482 0.92574 0.92781 0.93171 0.93322 0.93557 0.93774 0.94008 0.94087 0.94253 0.94440 0.94681 0.94923 0.95193 0.95360 0.95470 0.95778 0.96142 0.96258 0.96607 0.96667 0.96866 0.97032 0.97228 0.97374 0.97645 0.98103 0.98247 0.98326 0.98390 0.98827 0.98893 0.99153 0.99429 0.99528 0.99784 1.00193 1.00376 1.00662 1.01039 1.01220 1.01242 1.01537 1.01618 1.01754 1.01958 1.02170 1.02365 1.02666 1.02775 1.03124 1.03269 1.03714 1.03767 1.04068 1.04448 1.04554 1.04703 1.04801 1.04987 1.05183 1.05602 1.05817 1.05958 1.06368 1.06482 1.06620 1.06740 1.07178 1.07302 1.07615 1.07745 1.07777 1.08030 1.08196 1.08721 1.08907 1.09009 1.09484 1.09621 1.10016 1.10154 1.10566 1.10801 1.11180 1.11251 1.11437 1.11862 1.12095 1.12243 1.12571 1.12851 1.13170 1.13508 1.13785 1.13872 1.14406 1.14578 1.14678 1.14944 1.15263 1.15585 1.15796 1.15982 1.16168 1.16359 1.16606 1.16780 1.17253 1.17367 1.17941 1.18233 1.18296 1.18664 1.18851 1.19064 1.19286 1.19786 1.19947 1.20320 1.20350 1.20656 1.20953 1.21161 1.21488 1.21690 1.22028 1.22101 1.22491 1.22693 1.22813 1.23311 1.23439 1.23644 1.23908 1.24043 1.24277 1.24506 1.24625 1.25159 1.25267 1.25488 1.25749 1.26225 1.26383 1.26491 1.26625 1.26745 1.26886 1.27123 1.27501 1.27649 1.27804 1.28176 1.28330 1.28505 1.28653 1.29065 1.29302 1.29431 1.29575 1.29923 1.30292 1.30392 1.30830 1.31064 1.31130 1.31295 1.31416 1.31884 1.32125 1.32270 1.32501 1.32838 1.33257 1.33288 1.33577 1.33594 1.34028 1.34099 1.34355 1.34649 1.34738 1.34913 1.35151 1.35565 1.35847 1.36074 1.36279 1.36582 1.36679 1.37019 1.37267 1.37376 1.37655 1.37988 1.38078 1.38273 1.38417 1.38623 1.38849 1.39120 1.39487 1.39744 1.39779 1.40022 1.40213 1.40285 1.40466 1.40881 1.41087 1.41360 1.41528 1.41600 1.42015 1.42342 1.42561 1.42739 1.42902 1.43011 1.43162 1.43438 1.43636 1.43752 1.44279 1.44395 1.44725 1.44984 1.45190 1.45294 1.45518 1.45535 1.45846 1.46165 1.46253 1.46490 1.46608 1.46921 1.47109 1.47468 1.47757 1.47929 1.48160 1.48257 1.48628 1.49191 1.49264 1.49370 1.49485 1.49722 1.50060 1.50327 1.50485 1.50836 1.50906 1.51133 1.51361 1.51748 1.51886 1.52056 1.52178 1.52593 1.52634 1.52862 1.53174 1.53338 1.53584 1.53988 1.54152 1.54295 1.54560 1.54783 1.54964 1.55619 1.55740 1.55776 1.56254 1.56373 1.56542 1.56812 1.56946 1.57351 1.57682 1.58171 1.58328 1.58617 1.58803 1.59193 1.59451 1.59727 1.60046 1.60206 1.60555 1.60917 1.61204 1.61350 1.61736 1.61908 1.62020 1.62516 1.62742 1.62949 1.63191 1.63512 1.63794 1.63988 1.64120 1.64344 1.64581 1.65034 1.65328 1.65515 1.66118 1.66199 1.66445 1.66826 1.67130 1.67184 1.67683 1.68014 1.68137 1.68190 1.68425 1.68614 1.68701 1.69045 1.69348 1.69442 1.69848 1.70283 1.70466 1.70533 1.71072 1.71208 1.71301 1.71793 1.72297 1.72457 1.72626 1.73186 1.73432 1.73555 1.73654 1.73924 1.74138 1.74311 1.74556 1.74955 1.75302 1.75369 1.75654 1.76047 1.76414 1.76795 1.76950 1.77252 1.77509 1.77833 1.78020 1.78485 1.78718 1.78823 1.79021 1.79540 1.79761 1.79846 1.80094 1.80229 1.80720 1.81021 1.81064 1.81736 1.82274 1.82518 1.82566 1.82654 1.83208 1.83392 1.83885 1.84284 1.84316 1.84604 1.84833 1.85043 1.85213 1.85512 1.85612 1.86108 1.86432 1.86688 1.86830 1.87583 1.87725 1.87914 1.88273 1.88428 1.88669 1.89001 1.89323 1.89559 1.89932 1.90336 1.91045 1.91073 1.91362 1.91646 1.91934 1.92298 1.92642 1.93050 1.93141 1.93574 1.93909 1.94065 1.94264 1.94955 1.95302 1.95470 1.96069 1.96390 1.96638 1.96994 1.97484 1.97878 1.98628 1.98717 1.98923 1.99396 2.00639 2.00707 2.00879 2.01513 2.02541 2.02597 2.02669 2.03408 2.03520 2.04241 2.04504 2.04890 2.05319 2.05886 2.06140 2.06655 2.07056 2.07395 2.07810 2.08097 2.08497 2.08777 2.09465 2.10011 2.10462 2.10535 2.10763 2.11510 2.11912 2.12044 2.12241 2.12805 2.13347 2.13710 2.14054 2.14861 2.15087 2.15223 2.16081 2.16549 2.16577 2.17574 2.17835 2.18606 2.19015 2.19129 2.19578 2.19678 2.20194 2.20735 2.21053 2.21584 2.21950 2.22574 2.23077 2.23242 2.23942 2.24628 2.25020 2.25414 2.25879 2.26273 2.26736 2.27052 2.27422 2.28166 2.28777 2.29090 2.29508 2.30189 2.30901 2.31397 2.31776 2.32023 2.32590 2.32879 2.33018 2.33432 2.33841 2.34237 2.34331 2.34489 2.34986 2.36223 2.36451 2.37038 2.37243 2.37716 2.38260 2.38569 2.38675 2.39156 2.40002 2.40132 2.40583 2.40732 2.40935 2.41568 2.42007 2.42962 2.43249 2.43533 2.43605 2.44485 2.45101 2.45668 2.45885 2.45941 2.46318 2.46439 2.47367 2.47676 2.48106 2.48436 2.48890 2.49572 2.49787 2.50061 2.50467 2.50558 2.51257 2.52204 2.52680 2.53949 2.54611 2.55148 2.55393 2.56487 2.57317 2.58152 2.58990 2.59335 2.60830 2.61152 2.61441 2.62307 2.62720 2.63156 2.63597 2.64517 2.64971 2.65231 2.65795 2.66555 2.66888 2.67437 2.68057 2.68290 2.68392 2.68619 2.68921 2.69276 2.69955 2.70377 2.71446 2.71896 2.72391 2.73329 2.73557 2.73897 2.74240 2.74504 2.74839 2.75366 2.76243 2.76834 2.77450 2.77754 2.78546 2.78849 2.79048 2.79639 2.80223 2.80918 2.81008 2.81733 2.82111 2.82864 2.82935 2.83078 2.83238 2.83708 2.84148 2.84645 2.85104 2.85189 2.85365 2.85697 2.85993 2.86194 2.86667 2.86758 2.86984 2.87391 2.88239 2.88490 2.88647 2.89325 2.89480 2.89836 2.90079 2.90243 2.90542 2.90986 2.91185 2.91517 2.91882 2.92197 2.92495 2.92776 2.93345 2.93625 2.93880 2.94265 2.94592 2.94811 2.95033 2.95229 2.95824 2.96371 2.96711 2.97274 2.97519 2.97852 2.98296 2.98915 2.99049 2.99233 2.99337 2.99933 3.00160 3.00549 3.01009 3.01331 3.01722 3.01840 3.02613 3.02863 3.03209 3.03466 3.03737 3.03917 3.04282 3.04567 3.04891 3.05106 3.05432 3.05505 3.05930 3.06437 3.06744 3.07112 3.07433 3.07970 3.08255 3.08770 3.08919 3.09229 3.09662 3.09750 3.10075 3.10746 3.10993 3.11057 3.11586 3.11776 3.12109 3.12450 3.12732 3.12877 3.13156 3.13500 3.13594 3.14180 3.14449 3.14787 3.14845 3.15247 3.15470 3.15653 3.15757 3.15858 3.16188 3.16390 3.16563 3.16929 3.17137 3.17250 3.17747 3.18089 3.18155 3.18304 3.18713 3.19082 3.19142 3.19412 3.19688 3.19857 3.20249 3.20431 3.20647 3.20860 3.21154 3.21481 3.21623 3.21823 3.22026 3.22252 3.22320 3.22521 3.22970 3.23200 3.23437 3.23622 3.23651 3.24229 3.24720 3.24769 3.25026 3.25259 3.25674 3.26075 3.26183 3.26539 3.26763 3.27049 3.27251 3.27440 3.27701 3.28081 3.28303 3.28741 3.28920 3.29287 3.29335 3.29718 3.30081 3.30256 3.30843 3.31101 3.31214 3.31312 3.31526 3.31925 3.32483 3.32581 3.33018 3.33115 3.33390 3.33610 3.34147 3.34334 3.34591 3.34678 3.34938 3.35161 3.35420 3.36062 3.36170 3.36543 3.36563 3.36823 3.37026 3.37135 3.37548 3.37769 3.37967 3.38134 3.38563 3.38770 3.38879 3.39251 3.39416 3.39735 3.39895 3.40501 3.40548 3.40670 3.41244 3.41423 3.41820 3.41893 3.42291 3.42419 3.42477 3.42869 3.43237 3.43507 3.43674 3.43899 3.44274 3.44462 3.44571 3.44803 3.45194 3.45487 3.45712 3.46009 3.46119 3.46520 3.46735 3.47139 3.47600 3.47661 3.48001 3.48054 3.48487 3.48691 3.48908 3.49054 3.49392 3.49492 3.49571 3.49772 3.50085 3.50532 3.51057 3.51283 3.51353 3.51588 3.51884 3.51970 3.52283 3.52528 3.52661 3.53130 3.53352 3.53748 3.53886 3.53905 3.54099 3.54204 3.54472 3.55094 3.55290 3.55611 3.55890 3.56118 3.56191 3.56556 3.56777 3.57028 3.57191 3.57281 3.57627 3.57867 3.58021 3.58169 3.58391 3.58575 3.58945 3.59071 3.59390 3.59906 3.60031 3.60214 3.60417 3.60646 3.60868 3.61052 3.61475 3.61641 3.61880 3.62298 3.62559 3.63020 3.63166 3.63486 3.63892 3.64190 3.64356 3.64570 3.64747 3.64819 3.65234 3.65682 3.65947 3.66008 3.66239 3.66323 3.66761 3.66919 3.67290 3.67444 3.67579 3.67880 3.68294 3.68380 3.68572 3.68967 3.69011 3.69248 3.69689 3.69901 3.70172 3.70507 3.70954 3.71032 3.71386 3.71800 3.71905 3.72105 3.72662 3.72863 3.73207 3.73707 3.73957 3.74066 3.74367 3.75166 3.75499 3.75677 3.75925 3.76145 3.76789 3.77023 3.77543 3.77779 3.78259 3.78411 3.78679 3.79118 3.79312 3.79720 3.79861 3.80532 3.80636 3.80784 3.81054 3.81476 3.81939 3.82160 3.82261 3.82530 3.82941 3.83465 3.83936 3.84308 3.84734 3.84843 3.85041 3.85184 3.85740 3.85904 3.86355 3.86884 3.87149 3.87203 3.87401 3.87968 3.88101 3.88341 3.88434 3.88994 3.89359 3.89634 3.89872 3.90089 3.90199 3.90448 3.90824 3.91129 3.91631 3.92201 3.92626 3.92974 3.93267 3.93404 3.93611 3.94121 3.94394 3.94465 3.95139 3.95454 3.95645 3.96020 3.96749 3.97332 3.97576 3.97945 3.98153 3.98410 3.98611 3.99179 3.99776 4.00198 4.00339 4.00866 4.01216 4.01852 4.01999 4.02391 4.02600 4.02927 4.03217 4.03389 4.04022 4.04388 4.04668 4.05071 4.05872 4.05964 4.06384 4.06717 4.07392 4.08027 4.08280 4.08570 4.08706 4.08810 4.08946 4.09461 4.09779 4.10071 4.10634 4.10947 4.11141 4.11361 4.11587 4.11783 4.11974 4.12302 4.12441 4.12732 4.13156 4.13442 4.13580 4.13952 4.14417 4.14873 4.15006 4.15188 4.15377 4.15971 4.16120 4.16236 4.17046 4.17261 4.17447 4.17499 4.17793 4.18309 4.18590 4.18875 4.19212 4.20099 4.20186 4.20284 4.20478 4.20767 4.20977 4.21731 4.21827 4.21892 4.22513 4.22849 4.23114 4.23352 4.23391 4.23657 4.24043 4.24405 4.24428 4.24688 4.25363 4.25379 4.25571 4.25748 4.26120 4.26238 4.26802 4.27039 4.27172 4.27309 4.27545 4.27745 4.27834 4.28168 4.28276 4.28451 4.28796 4.29019 4.29212 4.29312 4.29398 4.30015 4.30253 4.30332 4.30538 4.30720 4.30864 4.31370 4.31569 4.31651 4.31778 4.31899 4.32191 4.32294 4.32678 4.33019 4.33272 4.33649 4.33953 4.34225 4.34484 4.34668 4.34889 4.34984 4.35245 4.35783 4.35926 4.36356 4.36475 4.36593 4.37179 4.37279 4.37751 4.38317 4.38591 4.38660 4.38827 4.39005 4.39216 4.39723 4.40255 4.40553 4.40707 4.40719 4.41236 4.41482 4.41875 4.42046 4.42339 4.42693 4.43366 4.43410 4.43628 4.44276 4.44353 4.44896 4.44991 4.45434 4.45760 4.45926 4.46366 4.46425 4.46911 4.47063 4.47383 4.47615 4.48266 4.48557 4.48697 4.48921 4.49221 4.49421 4.49436 4.50393 4.50593 4.50933 4.51594 4.51654 4.51950 4.52194 4.52480 4.52928 4.53117 4.53456 4.53999 4.54223 4.54698 4.55019 4.55307 4.55904 4.56253 4.56562 4.56935 4.57058 4.57614 4.58215 4.58544 4.58759 4.59206 4.59855 4.60807 4.61717 4.62188 4.62470 4.62650 4.62678 4.63107 4.63304 4.64031 4.64066 4.64951 4.65209 4.65633 4.66017 4.66443 4.66794 4.67084 4.67345 4.68343 4.68386 4.68744 4.68942 4.69564 4.69679 4.70199 4.70745 4.70990 4.71445 4.72180 4.72713 4.73047 4.73342 4.73493 4.73701 4.74366 4.74431 4.74773 4.75016 4.75252 4.75666 4.76057 4.76278 4.76493 4.76837 4.77105 4.77882 4.78026 4.78916 4.79025 4.79341 4.79649 4.80010 4.80607 4.80921 4.81321 4.81760 4.81958 4.82585 4.82724 4.82831 4.83612 4.83780 4.84033 4.84095 4.84494 4.85588 4.85993 4.86203 4.87781 4.88051 4.88331 4.88755 4.89218 4.90017 4.90254 4.90424 4.90737 4.90961 4.91538 4.91999 4.92526 4.93002 4.93154 4.93494 4.94011 4.94219 4.94601 4.95091 4.95271 4.95596 4.96215 4.96579 4.96832 4.96902 4.97890 4.97929 4.98704 4.98930 4.99341 4.99596 4.99995 5.00741 5.00787 5.01749 5.02041 5.02179 5.02588 5.02957 5.03104 5.03541 5.03937 5.04316 5.04411 5.04914 5.05408 5.06488 5.06848 5.07667 5.08206 5.08953 5.09504 5.10012 5.10323 5.10932 5.11074 5.11706 5.12150 5.12414 5.13326 5.13900 5.14275 5.14553 5.14781 5.15445 5.15576 5.15912 5.16034 5.16398 5.17007 5.17472 5.19050 5.19297 5.19678 5.19898 5.20641 5.21316 5.22002 5.22270 5.23612 5.23704 5.24402 5.24669 5.25509 5.25981 5.26311 5.26804 5.27180 5.27630 5.29092 5.29839 5.30967 5.31484 5.31685 5.32234 5.32382 5.32507 5.32843 5.33787 5.34232 5.35041 5.35470 5.36016 5.36905 5.37000 5.37571 5.38483 5.38593 5.38826 5.39087 5.39596 5.39837 5.40179 5.40491 5.40883 5.41124 5.41725 5.41811 5.42244 5.42528 5.42764 5.42968 5.43346 5.43846 5.44097 5.44137 5.44684 5.44919 5.45245 5.45620 5.45801 5.46155 5.46250 5.46589 5.46779 5.47638 5.47934 5.48667 5.48838 5.50205 5.50492 5.51058 5.52024 5.52095 5.52468 5.52703 5.53174 5.54054 5.54262 5.54597 5.55231 5.55390 5.56101 5.57129 5.57371 5.57929 5.58583 5.58815 5.59118 5.59312 5.59913 5.60231 5.61112 5.61673 5.61936 5.62766 5.63426 5.64256 5.64723 5.65204 5.65677 5.66460 5.66623 5.67414 5.68035 5.68785 5.69113 5.69516 5.70253 5.70789 5.71226 5.71722 5.71890 5.72482 5.72628 5.72844 5.73352 5.73873 5.73966 5.74405 5.74434 5.74795 5.75455 5.75914 5.76125 5.76687 5.77045 5.77207 5.77256 5.77789 5.78460 5.78718 5.79168 5.79588 5.79874 5.80277 5.80830 5.81882 5.82170 5.82563 5.83284 5.84329 5.84778 5.85342 5.85999 5.86282 5.86947 5.88031 5.88586 5.89364 5.91381 5.91783 5.93500 5.93601 5.94897 5.95954 5.96890 5.97263 5.99063 5.99498 6.00280 6.01257 6.01581 6.02773 6.03250 6.03916 6.04209 6.04956 6.05310 6.07494 6.09008 6.09495 6.13099 6.14688 6.22228 6.23506 6.24606 6.35485 6.39045 6.46932 6.49315 6.54078 6.54903 6.55383 6.59832 6.71674 6.78656 6.82543 6.84462 6.85677 6.93664 6.93931 6.94214 6.94840 7.07987 7.08220 7.10484 7.11153 7.17274 7.19918 7.34788 7.35283 7.35986 7.36675 7.38476 7.49357 7.49844 8.63817 8.66151 8.68462 8.71334 8.93284 8.93393 8.94459 8.96360 9.37100 9.42013 12.97447 12.97497 12.97658 12.97733 12.97792 12.97937 12.98381 12.98864 13.01760 13.17252 13.19907 13.21476 13.21743 13.26806 13.30946 13.49321 23.25701 23.26581 23.30160 23.32526 23.34699 23.36106 23.37836 23.38883 23.41964 23.44801 23.45236 23.46124 23.49416 23.54601 23.55136 23.56748 23.58174 23.58951 23.59336 23.66479 23.71192 23.75796 23.86913 23.87745 23.88366 23.89461 23.90129 23.96146 23.97148 23.98245 23.99302 23.99661 24.11659 24.12153 33.09616 33.45739 33.64680 44.70873 57.74013 57.82022 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 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 H O H C H H C H H C C H H N H H C C H H F F H H 0.138929 0.394841 0.387233 1.446350 0.044147 1.047850 -0.087561 -0.010270 -0.123245 -0.003459 -0.625575 0.253326 -1.310192 0.213219 0.215470 0.207800 -0.227765 -0.011799 -0.263730 0.088645 -0.259830 0.000736 0.214228 1.428693 0.006143 -0.874986 0.247929 0.169791 -0.129834 -1.315346 0.195230 0.225818 0.213954 -0.488196 0.269347 -0.303882 -0.025495 -0.131188 0.014983 -0.354382 0.000786 0.185578 1.338640 0.023127 -1.295146 0.234707 0.234037 0.172750 -0.895342 0.188554 0.205311 -0.145432 1.421562 0.091966 -1.338042 0.207823 0.208447 0.227237 -0.884695 -0.210630 0.188220 0.214934 -0.885126 -0.139490 0.158522 0.245415 -0.607819 -0.260984 -0.877164 0.231564 0.140180 0.089524 0.171304 0.169698 0.194965 -0.143721 -0.346026 1.315539 0.194681 0.146917 -0.642690 0.128024 0.210040 0.001549 -0.067852 0.029315 0.043936 -0.438877 -0.433404 0.037924 0.081736 -0.00000 9.4306 12.5035 10.3583 18.7768 -220.8108 -326.6236 -169.3934 -3.2894 46.5184 17.3722 18.1318 -87.6810 69.5492 -3.2894 46.5184 17.3722 -1557.7533 1111.7725 -3044.5500 -507.5695 212.7713 -1036.0903 -313.1633 274.4881 -1326.5049 -11.4416 -17525.1931 -14311.2432 -38572.2213 2360.9637 -8327.2131 2182.7961 3343.6450 -7443.3308 2889.2234 -5060.8123 -9014.2436 -9362.6181 919.2500 -2826.0797 794.4696 GINC-G1NODEN3 G1JESUS 01-Aug-2024 0 Title Card Required 0 1 Version=EM64L-G16RevB.01 HF=-3406.2832736 RMSD=3.317e-08 Dipole=3.7102793,4.9192548,4.075268 Quadrupole=13.4805793,-65.1886939,51.7081147,-2.445591,34.5853249,12.9158342 PG=C01 [X(C34H50Cu1F2N3O1)] 0 2.053302 -1.305566 4.369967 0 3.278949 0.606452 6.266688 0 4.406102 -1.209765 6.160753 0 3.271355 -3.491666 7.550305 0 3.194129 -2.434835 7.809534 0 3.29782 -0.609031 5.663619 0 4.359881 0.763498 7.122432 0 4.515562 1.664895 7.687927 0 5.069705 -0.386919 7.057968 0 5.97202 -0.69452 7.555757 0 4.833495 -2.528824 5.765992 0 4.298937 -3.63486 6.438839 0 3.68353 -4.242392 8.823642 0 2.961865 -4.054506 9.622434 0 4.667458 -3.922887 9.175087 0 3.71955 -5.321922 8.662984 0 4.70354 -4.899336 6.010098 0 4.300012 -5.780303 6.491799 0 5.594693 -5.044852 4.957284 0 5.886016 -6.036301 4.632539 0 6.098016 -3.929 4.30266 0 6.773626 -4.062129 3.467809 0 5.724297 -2.642411 4.68942 0 6.206113 -1.428402 3.909034 0 5.964957 -0.534366 4.485592 0 5.452915 -1.326891 2.573121 0 5.661107 -2.192593 1.940225 0 5.752013 -0.428049 2.02858 0 4.373147 -1.286614 2.732068 0 7.7241 -1.426218 3.690645 0 8.045286 -2.251573 3.051861 0 8.262502 -1.506473 4.6377 0 8.032399 -0.498265 3.202892 0 2.265479 1.598983 6.017496 0 2.410263 2.435701 4.90301 0 1.401087 3.371689 4.669131 0 1.47237 4.031099 3.813828 0 0.3066 3.467402 5.51525 0 -0.466204 4.199376 5.314131 0 0.185201 2.615697 6.606501 0 -0.683527 2.695237 7.246613 0 1.160336 1.656582 6.880262 0 0.986357 0.66207 8.018401 0 1.969828 0.262822 8.270419 0 0.419333 1.293132 9.29523 0 1.005112 2.159409 9.61033 0 0.433702 0.562505 10.107034 0 -0.616853 1.614318 9.170303 0 0.116848 -0.519144 7.555289 0 -0.888659 -0.182199 7.291449 0 0.028296 -1.264758 8.348702 0 0.546114 -1.009242 6.679766 0 3.587313 2.32469 3.946203 0 4.304044 1.617304 4.364502 0 4.317571 3.663287 3.774508 0 3.681736 4.414635 3.301373 0 5.199048 3.532283 3.14253 0 4.647621 4.061799 4.736512 0 3.127538 1.762352 2.592968 0 2.67211 0.77715 2.713632 0 3.973342 1.660023 1.909927 0 2.391175 2.417551 2.122214 0 1.888629 -3.946811 7.059506 0 1.581964 -3.394734 6.169074 0 1.135423 -3.792382 7.835857 0 1.890781 -5.005558 6.793123 0 0.648918 -1.922539 2.885098 0 0.400123 -2.290051 3.886545 0 0.99866 -4.578315 2.951752 0 1.662247 -2.088986 2.511202 0 -0.100566 -0.689961 2.400115 0 0.588685 0.026672 1.942134 0 -0.801819 -0.965913 1.600619 0 -0.894689 0.013666 3.504953 0 -1.588185 -0.702153 3.962327 0 -0.20942 0.327781 4.301865 0 -1.679856 1.235316 3.025461 0 0.244031 -3.81546 2.291389 0 -2.338449 0.952257 2.198873 0 -0.982572 1.976862 2.622986 0 -2.499516 1.894388 4.049204 0 -3.213937 1.25684 4.386627 0 -1.921863 2.131284 4.849034 0 -1.244728 -3.790376 2.638447 0 0.551459 -3.595724 0.809596 0 -1.358903 -3.784185 3.72372 0 1.627071 -3.45984 0.685151 0 -1.888686 -4.963316 2.171429 0 0.197534 -4.73507 0.044312 0 -1.77705 -2.949901 2.188876 0 0.004751 -2.754547 0.37895