Gaussian 16 18-Mar-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 168.94609999999997 0 1 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36/E:(3,4)(5,6,7,8)(11,12)/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s36;/rC:.8727,.619,.1103;1.3456,-.3465,.3177;1.0408,.8231,-.9549;-.6306,.5286,.3738;-1.0945,1.5007,.1723;-.7965,.3343,1.4395;-1.3343,-.5509,-.4533;-1.1676,-.3719,-1.5279;-.853,-1.5276,-.2875;-2.8763,-.7593,-.2665;-3.6697,-1.8843,-1.0319;-3.8267,.0511,.6915;-3.0318,-2.457,-1.7154;-4.2017,-2.8764,.0408;-4.7739,-1.2058,-1.8863;-4.3495,-.9544,1.7577;-3.3117,.8526,1.2306;-4.9376,.7134,-.1686;-3.3377,-3.4031,.464;-4.8163,-3.6465,-.44;-4.9942,-2.2329,1.1931;-5.6894,-.2354,-1.1193;-5.3854,-1.9708,-2.3792;-4.2774,-.6529,-2.6933;-5.0609,-.4489,2.4212;-3.5006,-1.2412,2.3903;-4.4668,1.5035,-.7661;-5.6576,1.2202,.4847;-5.0987,-2.9632,2.0019;-6.0097,-2.0157,.8639;-6.2559,.3625,-1.8404;-6.4349,-.8002,-.5604;1.5683,1.6931,.9397;1.0803,2.6625,.7513;1.4289,1.473,2.0027;3.0127,1.7114,.6717;3.1855,1.9654,-.296;3.4739,2.4112,1.2432; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2354926.1.iqtc09bis.q/Gau-30558.inp" -scrdir="/scratch/2354926.1.iqtc09bis.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 12 1 1 12 1 1 12 1 1 11 12 12 1 12 12 12 1 12 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 14 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 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 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 3 0 0 1 0 0 0 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 2 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 (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= 926 RedAO= T EigKep= 1.48D-06 NBF= 926 NBsUse= 924 1.00D-06 EigRej= 8.73D-07 NBFU= 924 (5D, 7F) 2 3 5 6 8 9 13 17 19 20 23 24 25 26 27 28 29 30 31 32 34 35 37 38 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 10 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 1 4 7 11 12 14 15 16 18 21 22 33 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 36 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 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 38 38 38 1.00e+00 60 F Grimme-D3 -0.0369419696 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 0 168.94609999999997 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36/E:(3,4)(5,6,7,8)(11,12)/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s36;/rC:.8727,.619,.1103;1.3456,-.3465,.3177;1.0408,.8231,-.9549;-.6306,.5286,.3738;-1.0945,1.5007,.1723;-.7965,.3343,1.4395;-1.3343,-.5509,-.4533;-1.1676,-.3719,-1.528;-.853,-1.5276,-.2875;-2.8763,-.7593,-.2665;-3.6697,-1.8843,-1.0319;-3.8267,.0511,.6915;-3.0318,-2.457,-1.7154;-4.2017,-2.8764,.0408;-4.7739,-1.2058,-1.8863;-4.3495,-.9544,1.7577;-3.3117,.8525,1.2306;-4.9376,.7134,-.1686;-3.3377,-3.4031,.464;-4.8163,-3.6465,-.44;-4.9942,-2.2329,1.1931;-5.6894,-.2354,-1.1193;-5.3854,-1.9708,-2.3792;-4.2774,-.6529,-2.6933;-5.0609,-.4489,2.4212;-3.5006,-1.2412,2.3903;-4.4668,1.5035,-.7661;-5.6576,1.2202,.4847;-5.0986,-2.9632,2.0019;-6.0097,-2.0157,.8639;-6.2559,.3625,-1.8404;-6.4349,-.8001,-.5604;1.5683,1.6931,.9397;1.0803,2.6625,.7513;1.4289,1.473,2.0027;3.0127,1.7114,.6717;3.1855,1.9654,-.296;3.4739,2.4112,1.2432; 0.000000 1.094860 0.000000 1.097534 1.755119 0.000000 1.528885 2.161986 2.155382 0.000000 2.156659 3.063850 2.507848 1.095786 0.000000 2.152717 2.512078 3.057449 1.095968 1.747850 0.000000 2.560661 2.796068 2.789375 1.531158 2.158206 2.157666 0.000000 2.797980 3.118255 2.575602 2.171600 2.530416 3.072865 1.102154 0.000000 2.782844 2.568123 3.091608 2.171370 3.072556 2.540229 1.101449 1.724371 0.000000 4.012052 4.282057 4.280372 2.666792 2.911180 2.903807 1.567185 2.158886 2.164364 0.000000 5.310762 5.416585 5.433650 4.127234 4.420403 4.391544 2.750789 2.965367 2.935145 1.575109 0.000000 4.769131 5.200981 5.196081 3.247153 3.136209 3.133961 2.808012 3.489343 3.506228 1.574104 2.596289 0.000000 5.295254 5.267752 5.284269 4.363963 4.793764 4.768824 2.847415 2.803173 2.765801 2.237357 1.096390 3.565933 0.000000 6.162155 6.103249 6.493210 4.945499 5.369490 4.884771 3.724813 4.235432 3.624998 2.516628 1.555044 3.022367 2.151428 0.000000 6.261056 6.560860 6.228580 5.028270 5.010152 5.408647 3.783348 3.718748 4.246595 2.534625 1.552310 3.020359 2.151729 2.613866 0.000000 5.697434 5.905679 6.290711 4.236124 4.374449 3.792855 3.760662 4.610734 4.091067 2.511122 3.018115 1.555952 4.007083 2.581503 3.677285 0.000000 4.338148 4.895096 4.870551 2.833344 2.540941 2.576574 2.952182 3.702181 3.743706 2.242531 3.568948 1.094548 4.439651 4.014107 4.011244 2.149326 0.000000 5.817771 6.390486 6.030897 4.344962 3.937731 4.458536 3.829248 4.151887 4.660485 2.535209 3.016724 1.553255 4.009495 3.670443 2.580803 2.614928 2.149547 0.000000 5.833472 5.594392 6.248619 4.774386 5.400397 4.623605 3.604176 4.226697 3.202436 2.781417 2.157549 3.496072 2.395487 1.096830 3.523522 2.948535 4.324228 4.461544 0.000000 7.131746 7.030869 7.385683 5.967737 6.381270 5.961418 4.659124 5.021880 4.496719 3.482781 2.184185 3.991496 2.495207 1.096293 2.837408 3.506477 5.029509 4.369995 1.750079 0.000000 6.612638 6.672221 7.097550 5.228664 5.494555 4.926739 4.351439 5.050768 4.454140 2.964410 2.612815 2.613732 3.515777 1.539517 3.253675 1.539241 3.514589 3.246240 2.155263 2.167197 0.000000 6.730761 7.181123 6.814928 5.329587 5.078936 5.550915 4.417025 4.542243 5.074698 2.985857 2.608777 2.613596 3.514839 3.245652 1.538894 3.254118 3.515498 1.539182 4.251118 3.586028 3.133759 0.000000 7.215848 7.430900 7.150574 6.036070 6.080593 6.399578 4.704994 4.590266 5.011433 3.496714 2.183201 3.993395 2.493351 2.842158 1.096365 4.384106 5.030107 3.505973 3.785354 2.625407 3.603211 2.165970 0.000000 6.000126 6.385789 5.786552 4.909388 4.793841 5.492867 3.700006 3.332817 4.275460 2.804231 2.155342 3.486505 2.400563 3.524865 1.096947 4.461739 4.312273 2.945574 4.291271 3.785398 4.256043 2.155332 1.750123 0.000000 6.456654 6.743750 7.088511 4.977468 4.958913 4.445471 4.707492 5.546087 5.119269 3.477432 3.989984 2.182897 5.026053 3.506805 4.382943 1.096266 2.484101 2.841346 3.940490 4.297771 2.166902 3.602169 5.046334 5.178146 0.000000 5.271140 5.346224 6.006388 3.928853 4.269308 3.270876 3.640823 4.642347 3.776597 2.771418 3.486285 2.159214 4.307556 2.947214 4.462345 1.096839 2.400896 3.526092 2.900221 3.940464 2.155896 4.256727 5.180099 5.176138 1.750154 0.000000 5.482800 6.195266 5.552710 4.119033 3.500473 4.438813 3.759143 3.870690 4.740960 2.810649 3.490454 2.155002 4.318164 4.461565 2.947835 3.524847 2.396825 1.096812 5.182983 5.172182 4.251793 2.154829 3.939126 2.898300 3.784688 4.293019 0.000000 6.568588 7.178215 6.862832 5.075555 4.582361 5.032555 4.765214 5.171556 5.588456 3.495464 3.986190 2.182159 5.025662 4.370290 3.505441 2.839101 2.488864 1.096383 5.172784 5.024728 3.586943 2.166207 4.296321 3.938623 2.625303 3.787143 1.750025 0.000000 7.215777 7.156260 7.795640 5.899772 6.269553 5.449657 5.100741 5.884503 5.032651 3.865456 3.522815 3.524360 4.283253 2.158254 4.279284 2.157876 4.283451 4.272503 2.379004 2.551321 1.094707 4.187089 4.501255 5.296812 2.549324 2.381184 5.292718 4.485042 0.000000 7.407920 7.562095 7.815166 5.970664 6.083001 5.747335 5.073477 5.645217 5.306178 3.560150 3.014490 3.011156 3.964273 2.165045 3.121972 2.163743 3.954785 3.108568 3.037230 2.404959 1.089396 2.684197 3.302932 4.184621 2.404256 3.037366 4.174001 3.277038 1.738670 0.000000 7.395179 7.933694 7.364697 6.047708 5.655732 6.369020 5.194327 5.150504 5.930930 3.893290 3.519988 3.522660 4.284935 4.271967 2.158245 4.279626 4.282471 2.157792 5.292131 4.483983 4.186927 1.094757 2.547988 2.381788 4.499785 5.297440 2.378460 2.549473 5.211827 3.609656 0.000000 7.474253 7.842990 7.660053 6.027268 5.860938 6.089174 5.107785 5.372445 5.635679 3.570928 3.007307 3.015734 3.957308 3.107975 2.163652 3.121881 3.961428 2.164727 4.173424 3.276588 2.683824 1.089509 2.404123 3.037323 3.301687 4.184621 3.036863 2.403812 3.609651 1.920093 1.738476 0.000000 1.524982 2.143920 2.150512 2.551753 2.777812 2.772787 3.924392 4.223621 4.212118 5.217615 6.642397 5.644778 6.740452 7.414955 7.524227 6.534406 4.960458 6.671953 7.089864 8.436708 7.651473 7.786700 8.531898 7.271504 7.122448 6.033942 6.274412 7.255608 8.201096 8.437266 8.409410 8.515710 0.000000 2.151798 3.051650 2.509229 2.761060 2.532757 3.068659 4.196119 4.410924 4.730167 5.329131 6.812930 5.558946 7.014543 7.686667 7.496231 6.601346 4.774546 6.392261 7.509546 8.717420 7.814175 7.597782 8.548301 7.180726 7.084089 6.237843 5.866564 6.895699 8.449443 8.495144 8.113440 8.377887 1.101545 0.000000 2.149404 2.481262 3.052925 2.790485 3.117426 2.562453 4.214631 4.755122 4.410898 5.354165 6.817332 5.600187 7.011915 7.380419 7.795878 6.272331 4.843035 6.769339 6.990313 8.436754 7.459662 7.958365 8.803164 7.689845 6.781334 5.640709 6.513562 7.251645 7.892371 8.294662 8.663683 8.577624 1.094429 1.761349 0.000000 2.467457 2.672006 2.706198 3.842077 4.142817 4.122629 5.027940 5.162785 5.133762 6.454857 7.777279 7.038075 7.720761 8.572881 8.699762 7.904935 6.406962 8.056674 8.156530 9.551798 8.940995 9.095319 9.664135 8.370162 8.538795 7.354952 7.619323 8.686215 9.456012 9.763862 9.697347 9.853080 1.469191 2.155254 2.082485 0.000000 2.706858 3.017761 2.517699 4.132267 4.330548 4.639927 5.175439 5.092234 5.339593 6.646081 7.896547 7.335576 7.760627 8.838990 8.714273 8.337813 6.766358 8.220028 8.482367 9.774633 9.314079 9.180715 9.658890 8.264267 9.011959 7.886904 7.680655 8.908699 9.909556 10.086974 9.700284 10.013495 2.053408 2.452467 2.934622 1.015314 0.000000 3.355876 3.604322 3.643330 4.598583 4.779739 4.752702 5.896675 6.080227 6.048121 7.256460 8.640504 7.692388 8.647361 9.397857 9.534339 8.532123 6.962379 8.696509 8.989485 10.404635 9.658160 9.826088 10.526693 9.217807 9.078022 7.956119 8.241127 9.239997 10.146367 10.472848 10.410366 10.571167 2.058910 2.456487 2.374636 1.014403 1.628233 0.000000 1.3699923 0.2676714 0.2664847 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= 1025 1025 1025 1025 1025 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -551.037250089480 -551.245376237031 -0.208126147551 -551.586858203645 -0.341481966614 -551.600255677724 -0.013397474079 -551.602354975450 -0.002099297726 -551.602550391180 -0.000195415730 -551.602553404349 -0.000003013169 -551.602553802920 -0.000000398571 -551.602553826733 -0.000000023812 -551.602553828103 -0.000000001371 -551.602553828307 -0.000000000203 -551.602553828357 -0.000000000050 -551.602553828 12 5.483398194356e+02 -3.099858308233e+03 1.088922874708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1701784970 LenY= 1700714780 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. PT11175.200S Fri Mar 18 10:49:28 2022 -10.15914 -10.15719 -10.15523 -10.15502 -10.15487 -10.13880 -10.13817 -10.13734 -6.71229 -0.87587 -0.82087 -0.77963 -0.76412 -0.74929 -0.70467 -0.67295 -0.66491 -0.61275 -0.57793 -0.57269 -0.55859 -0.53475 -0.48673 -0.48425 -0.46619 -0.46178 -0.44155 -0.42962 -0.41887 -0.41326 -0.41112 -0.40211 -0.39938 -0.38292 -0.37386 -0.35497 -0.35278 -0.35013 -0.33735 -0.33279 -0.33064 -0.32125 -0.31977 -0.31830 -0.31207 -0.28653 -0.26205 -0.25055 -0.24099 -0.01170 -0.00317 0.01039 0.01695 0.02160 0.02610 0.03382 0.04213 0.04365 0.04852 0.04888 0.05597 0.06714 0.07020 0.07630 0.08430 0.08764 0.09202 0.09467 0.09963 0.10336 0.10783 0.11003 0.11509 0.12260 0.12797 0.12967 0.13751 0.14458 0.14567 0.14649 0.15453 0.15864 0.16063 0.16375 0.17223 0.17388 0.17616 0.17767 0.17989 0.18388 0.18945 0.19207 0.19828 0.20008 0.20254 0.20584 0.20727 0.21219 0.21433 0.21744 0.22015 0.22277 0.22516 0.22668 0.22944 0.23620 0.23723 0.24093 0.24266 0.24452 0.24924 0.25621 0.25832 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0.66277 0.66739 0.66965 0.67361 0.67447 0.67776 0.67894 0.68066 0.68628 0.69073 0.69222 0.69397 0.69993 0.70116 0.70457 0.70691 0.71011 0.71109 0.71501 0.71988 0.72152 0.72690 0.73156 0.73257 0.73618 0.73956 0.74225 0.74564 0.75263 0.75465 0.75639 0.76336 0.76430 0.76892 0.77390 0.77718 0.77828 0.78675 0.78962 0.79932 0.80149 0.80795 0.80885 0.81355 0.81928 0.81975 0.82211 0.82749 0.83079 0.83759 0.84161 0.85104 0.85648 0.86129 0.86670 0.87295 0.87751 0.88322 0.88660 0.89460 0.89741 0.90499 0.90887 0.91151 0.91808 0.92047 0.92377 0.92681 0.93711 0.94081 0.94457 0.95082 0.96133 0.96874 0.97301 0.97551 0.98182 0.99179 0.99532 1.00105 1.00455 1.00644 1.02042 1.02686 1.03344 1.04142 1.04418 1.04642 1.05725 1.05806 1.06930 1.07829 1.08028 1.08477 1.09731 1.10116 1.11121 1.11899 1.12883 1.13220 1.13665 1.15041 1.15636 1.16461 1.16733 1.18032 1.19824 1.20143 1.21259 1.21527 1.22900 1.23511 1.24338 1.24732 1.25191 1.25848 1.26858 1.27150 1.28017 1.28367 1.28790 1.28927 1.29606 1.30128 1.30799 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2.26407 2.27584 2.28140 2.28805 2.30614 2.31022 2.33334 2.33639 2.34809 2.35937 2.39009 2.39797 2.41266 2.41620 2.44694 2.45190 2.46546 2.47272 2.48999 2.49544 2.53683 2.54471 2.57209 2.57426 2.58368 2.59113 2.60123 2.61960 2.62626 2.63916 2.67226 2.69193 2.69744 2.70948 2.71163 2.71709 2.71971 2.73315 2.75268 2.75596 2.76825 2.77104 2.78993 2.80311 2.80709 2.81711 2.83028 2.84856 2.84945 2.86147 2.86696 2.87372 2.87673 2.89926 2.90355 2.91528 2.91914 2.93005 2.94619 2.96556 2.97966 2.98135 2.98533 2.99047 3.00292 3.00505 3.00852 3.01022 3.01336 3.01803 3.02278 3.03204 3.04209 3.04819 3.06198 3.06603 3.07555 3.08146 3.08620 3.09132 3.09895 3.11041 3.11668 3.12959 3.13418 3.14107 3.14811 3.15007 3.17125 3.17478 3.18995 3.20178 3.21103 3.21627 3.22873 3.23965 3.24605 3.25465 3.25571 3.26143 3.26556 3.26795 3.27247 3.27556 3.27818 3.28752 3.29528 3.30755 3.31337 3.31828 3.33050 3.33322 3.34167 3.34617 3.35353 3.35620 3.36087 3.36323 3.37287 3.37594 3.38083 3.39021 3.39734 3.40068 3.40786 3.41645 3.42862 3.43692 3.44017 3.44919 3.45923 3.46603 3.46900 3.47288 3.49103 3.49894 3.50214 3.50614 3.51928 3.52960 3.53614 3.53987 3.55800 3.56231 3.57703 3.58530 3.60048 3.60261 3.60995 3.61505 3.62568 3.62929 3.63452 3.64017 3.65037 3.65669 3.66454 3.67417 3.67674 3.68005 3.69265 3.69569 3.70499 3.71245 3.72787 3.73003 3.73635 3.74021 3.75742 3.76385 3.77404 3.77683 3.78211 3.79427 3.79610 3.80129 3.80708 3.81168 3.82349 3.83534 3.83755 3.84904 3.85249 3.85889 3.87080 3.87281 3.88088 3.88844 3.89350 3.89544 3.91976 3.92283 3.93143 3.93852 3.95576 3.95848 3.97112 3.97908 3.98779 4.00050 4.00259 4.01644 4.02305 4.02884 4.05263 4.05888 4.06660 4.06805 4.07432 4.07675 4.08075 4.08419 4.09261 4.09847 4.10009 4.11474 4.11804 4.12552 4.13936 4.14389 4.15047 4.15539 4.16026 4.16843 4.19222 4.19991 4.20924 4.21437 4.21601 4.22531 4.22966 4.23789 4.24294 4.24738 4.25609 4.26367 4.27345 4.27886 4.28430 4.28569 4.30110 4.30767 4.30902 4.31187 4.31997 4.32387 4.32688 4.33105 4.33599 4.34109 4.34943 4.35248 4.35548 4.36894 4.37604 4.37931 4.39038 4.39674 4.40615 4.41535 4.42759 4.43752 4.44588 4.45094 4.45725 4.46827 4.47828 4.48531 4.48698 4.49609 4.51205 4.51600 4.51811 4.53140 4.53623 4.54468 4.54963 4.56426 4.58349 4.59610 4.60163 4.60537 4.60944 4.61799 4.62023 4.63420 4.63965 4.64257 4.64673 4.65299 4.65703 4.66112 4.66186 4.67884 4.68565 4.69217 4.69650 4.70864 4.71520 4.72078 4.74454 4.74500 4.75967 4.76724 4.78007 4.79322 4.79494 4.81326 4.82832 4.83773 4.85512 4.86115 4.88018 4.88060 4.89699 4.90328 4.91231 4.92163 4.93826 4.94502 4.95503 4.96917 4.97225 4.98127 4.99506 5.00443 5.01347 5.01809 5.02381 5.03799 5.04328 5.05210 5.06339 5.07066 5.09049 5.09456 5.10750 5.11087 5.12702 5.13697 5.13923 5.15472 5.18309 5.18983 5.19350 5.19654 5.20031 5.20741 5.21476 5.23837 5.26273 5.26656 5.27628 5.29693 5.30835 5.32085 5.32666 5.34265 5.36012 5.36898 5.40681 5.41513 5.42400 5.43577 5.45292 5.45801 5.45921 5.46835 5.48801 5.50045 5.50537 5.53154 5.55852 5.56052 5.56946 5.57832 5.59132 5.59232 5.59551 5.59931 5.60880 5.61488 5.62460 5.64031 5.64618 5.65322 5.66286 5.66482 5.67986 5.68621 5.69408 5.70394 5.71894 5.72315 5.74187 5.74393 5.75905 5.76151 5.76892 5.81247 5.82430 5.85277 5.86293 5.87095 5.88925 5.89028 5.92263 5.93440 5.96323 5.96817 5.97717 6.00682 6.03545 6.03959 6.23898 6.64618 6.71680 15.67659 23.46853 23.48831 23.50406 23.59338 23.62649 23.67216 23.67725 23.69268 23.70239 23.76735 23.82338 23.86523 32.99941 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 C H H C H H C H H B C C H C C C H C H H C C H H H H H H H H H H C H H N H H -0.046909 0.044029 0.128343 0.096946 0.068700 0.067329 -0.405623 0.149447 0.132084 -0.137052 0.654367 0.599542 -0.143665 -0.576399 -0.551567 -0.568276 -0.132213 -0.560953 0.179724 0.185066 -0.264281 -0.256036 0.184078 0.174439 0.179866 0.184273 0.174271 0.176037 0.168254 0.086788 0.172197 0.082392 -0.283330 0.144033 0.160614 -0.506470 0.114049 0.125906 -0.00000 -0.6280 1.1906 -0.2860 1.3761 -95.6375 -87.8910 -90.4332 3.9940 -1.3268 -0.7516 -4.3170 3.4296 0.8874 3.9940 -1.3268 -0.7516 688.1298 110.7051 -17.0652 248.7140 47.5601 -10.5559 236.4409 37.8155 -2.1131 4.8768 -7887.7593 -1316.7126 -741.7061 -912.2621 -189.0278 -937.5026 -66.1687 -156.5542 -71.9678 -1482.6298 -1429.4410 -335.3707 -18.6462 -42.3290 -317.3855 GINC-G1NODER28 G1FRANK 18-Mar-2022 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-551.6025538 RMSD=3.463e-09 Dipole=-0.2470926,0.4684095,-0.1125145 Quadrupole=-3.2095565,2.5498113,0.6597452,2.9694551,-0.986468,-0.5588132 PG=C01 [X(C12H24B1N1)] 0 0.872725 0.618953 0.110271 0 1.345602 -0.346487 0.317711 0 1.040819 0.823102 -0.954928 0 -0.630573 0.5286 0.373751 0 -1.094468 1.5007 0.17233 0 -0.796484 0.334341 1.439529 0 -1.334288 -0.550877 -0.453268 0 -1.167642 -0.371916 -1.527952 0 -0.853003 -1.527643 -0.287487 0 -2.876283 -0.759287 -0.266493 0 -3.669681 -1.88426 -1.031949 0 -3.826667 0.051109 0.691542 0 -3.031769 -2.457025 -1.715381 0 -4.201674 -2.876443 0.040766 0 -4.773928 -1.205789 -1.886339 0 -4.349481 -0.954352 1.757704 0 -3.311747 0.852546 1.230608 0 -4.937591 0.713368 -0.16861 0 -3.337654 -3.403108 0.464004 0 -4.81629 -3.646507 -0.43997 0 -4.99424 -2.232927 1.193085 0 -5.689401 -0.235374 -1.119268 0 -5.385415 -1.970751 -2.379222 0 -4.277428 -0.652921 -2.693258 0 -5.060876 -0.448905 2.42121 0 -3.50062 -1.241173 2.390337 0 -4.466806 1.503539 -0.766094 0 -5.65756 1.220235 0.484678 0 -5.098646 -2.963222 2.001881 0 -6.009721 -2.015686 0.86386 0 -6.255929 0.362518 -1.840422 0 -6.434862 -0.800149 -0.560388 0 1.568311 1.693107 0.939682 0 1.080344 2.662537 0.751281 0 1.428919 1.473039 2.002657 0 3.01274 1.711414 0.671706 0 3.185524 1.965418 -0.296018 0 3.47391 2.411207 1.243218