Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 45 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 298.2334999999999 0 1 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-.993,-.3804,.4422;-.4729,1.04,.2834;-.1201,1.7573,1.434;.3974,3.0465,1.3761;.5914,3.6985,.1353;.2127,2.9838,-1.026;-.2955,1.6913,-.9464;-.5712,1.2015,-1.8745;.312,3.4343,-2.0058;.6445,3.5452,2.3054;-.2509,1.2962,2.4108;-2.3649,-.6446,-.3333;-2.1623,-.7814,-1.7898;-2.0152,-.8659,-2.9374;.035,-1.4729,.1687;.9074,-1.4336,-.9315;1.8146,-2.4581,-1.1643;1.8813,-3.5582,-.2952;1.027,-3.6112,.8122;.1189,-2.5722,1.0289;-.5409,-2.63,1.8908;1.0569,-4.4422,1.5069;2.4881,-2.4267,-2.015;.8893,-.5888,-1.6108;1.1276,4.9723,.0594;1.1093,5.6788,-1.2127;1.3064,5.7444,1.2795;.0888,5.8259,-1.5996;1.6859,5.1368,-1.9716;.3585,5.9194,1.8121;1.9945,5.2386,1.9671;2.9084,-5.654,.2281;3.1924,-5.3787,1.2521;1.9668,-6.2173,.2526;1.7433,6.7126,1.0299;1.5723,6.6587,-1.0853;-1.2941,-.4824,1.4909;3.6912,-6.2759,-.2091;-2.9225,-1.9265,.1476;-3.3758,-2.9075,.5695;-3.4006,.4784,-.0538;-3.5292,.5825,1.0269;-3.033,1.4223,-.4583;-4.3645,.2379,-.5086;2.8072,-4.5076,-.6109; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-42668.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 12 1 1 1 1 1 1 12 14 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 0 1 1 1 1 1 1 0 2 0 1 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 45 1.00e+00 60 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 654 RedAO= T EigKep= 1.39D-06 NBF= 654 NBsUse= 648 1.00D-06 EigRej= 9.54D-07 NBFU= 648 Grimme-D3 -0.0492089534 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 298.2334999999999 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-.993,-.3804,.4422;-.4729,1.04,.2834;-.1201,1.7574,1.434;.3974,3.0465,1.3761;.5914,3.6985,.1353;.2127,2.9838,-1.026;-.2955,1.6913,-.9464;-.5711,1.2015,-1.8745;.312,3.4343,-2.0058;.6445,3.5452,2.3054;-.2509,1.2962,2.4108;-2.3648,-.6447,-.3333;-2.1623,-.7814,-1.7898;-2.0152,-.8658,-2.9374;.035,-1.4729,.1687;.9074,-1.4336,-.9315;1.8146,-2.4581,-1.1643;1.8813,-3.5582,-.2952;1.027,-3.6112,.8122;.1189,-2.5722,1.0289;-.5409,-2.63,1.8908;1.0569,-4.4422,1.5069;2.4881,-2.4267,-2.015;.8893,-.5888,-1.6108;1.1276,4.9723,.0594;1.1093,5.6788,-1.2127;1.3064,5.7444,1.2795;.0888,5.8259,-1.5996;1.6859,5.1368,-1.9716;.3585,5.9194,1.8121;1.9945,5.2386,1.9672;2.9084,-5.654,.2281;3.1924,-5.3787,1.2521;1.9668,-6.2173,.2526;1.7433,6.7126,1.0299;1.5723,6.6587,-1.0853;-1.2941,-.4824,1.4909;3.6912,-6.2759,-.2091;-2.9225,-1.9265,.1476;-3.3758,-2.9075,.5695;-3.4006,.4784,-.0538;-3.5292,.5825,1.0269;-3.033,1.4223,-.4583;-4.3645,.2379,-.5086;2.8072,-4.5076,-.6109; 0.000000 1.520996 0.000000 2.513079 1.400972 0.000000 3.814343 2.444854 1.390348 0.000000 4.386591 2.867424 2.441494 1.415082 0.000000 3.863613 2.441911 2.768823 2.410034 1.415185 0.000000 2.589803 1.402923 2.387737 2.776819 2.446483 1.391064 0.000000 2.836824 2.166176 3.385001 3.861170 3.409650 2.123917 1.085020 0.000000 4.716819 3.404328 3.851127 3.405200 2.175364 1.083006 2.128240 2.404740 0.000000 4.643649 3.407759 2.130842 1.083182 2.176152 3.405831 3.859346 4.943897 4.325434 0.000000 2.690186 2.154200 1.088092 2.134081 3.414439 3.856739 3.380669 4.298269 4.939125 2.422992 0.000000 1.597905 2.607309 3.732506 4.916974 5.274644 4.504378 3.180419 3.000147 5.157619 5.794287 3.970601 0.000000 2.551447 3.235722 4.583465 5.588174 5.599834 4.516735 3.211037 2.543788 4.892987 6.585433 5.061079 1.476816 0.000000 3.564028 4.047801 5.438850 6.303439 6.088410 4.841151 3.668862 2.736577 4.977455 7.349691 6.032426 2.636763 1.160112 0.000000 1.524810 2.566315 3.472696 4.691957 5.201378 4.617500 3.371246 3.419729 5.374609 5.488045 3.574476 2.587924 3.023585 3.770891 0.000000 2.570549 3.082195 4.102845 5.065225 5.251293 4.472656 3.348471 3.165257 5.020454 5.944325 4.468176 3.418779 3.253503 3.589899 1.404698 0.000000 3.844465 4.423257 5.316391 6.225990 6.410065 5.674461 4.660245 4.425936 6.138954 7.031891 5.580536 4.631090 4.361040 4.510714 2.431945 1.388105 0.000000 4.347811 5.198139 5.937252 6.972644 7.383026 6.790883 5.720164 5.582415 7.367791 7.664953 5.952679 5.149773 5.127905 5.423330 2.823557 2.422283 1.403530 0.000000 3.828131 4.915552 5.524800 6.711118 7.353863 6.894610 5.740929 5.738813 7.621776 7.320506 5.317045 4.649387 4.994942 5.554358 2.443393 2.792288 2.419990 1.399683 0.000000 2.526663 3.735470 4.354984 5.636274 6.351617 5.924535 4.717098 4.811050 6.732363 6.271209 4.124415 3.426340 4.044204 4.816340 1.398313 2.400300 2.774594 2.414889 1.396814 0.000000 2.713520 4.007145 4.431078 5.776486 6.664360 6.371053 5.175319 5.372016 7.258588 6.301601 3.971088 3.494989 4.426382 5.347633 2.153163 3.390381 3.861534 3.392269 2.141107 1.087006 0.000000 4.672562 5.821617 6.310675 7.518796 8.268522 7.891326 6.742951 6.777526 8.656384 8.037789 5.954533 5.432808 5.884912 6.479114 3.413396 3.875543 3.412570 2.169945 1.083518 2.145965 2.446277 0.000000 4.726837 5.105721 6.017029 6.769580 6.763109 5.952247 5.084163 4.747915 6.251984 7.597938 6.399233 5.436456 4.938056 4.854551 3.419936 2.158428 1.085511 2.146177 3.395720 3.859996 4.946872 4.302795 0.000000 2.793035 2.845417 3.974123 4.730634 4.638767 3.682785 2.654038 2.325370 4.083440 5.699661 4.585449 3.496340 3.062902 3.205059 2.162895 1.084168 2.133097 3.395952 3.876189 3.390470 4.298047 4.959503 2.469365 0.000000 5.770156 4.251369 3.712404 2.444511 1.384095 2.443132 3.714977 4.565532 2.700994 2.704521 4.576329 6.625772 6.880925 7.276042 6.538048 6.485747 7.561721 8.571041 8.616974 7.673055 7.995759 9.525325 7.803780 5.811297 0.000000 6.623684 5.124481 4.888182 3.760054 2.450915 2.846391 4.236092 4.827897 2.510502 4.140668 5.846979 7.268406 7.264383 7.454526 7.362746 7.120814 8.167590 9.314535 9.508477 8.607238 9.021717 10.480143 8.261038 6.284080 1.455215 0.000000 6.595622 5.127324 4.237415 2.848595 2.450769 3.759314 4.893686 5.840465 4.137473 2.515378 4.846828 7.543185 8.002421 8.515321 7.412181 7.521384 8.573886 9.452460 9.371423 8.404679 8.597502 10.192184 8.889178 6.974017 1.454966 2.500803 0.000000 6.622505 5.173547 5.079252 4.083479 2.790683 2.902015 4.203410 4.679328 2.436058 4.556165 6.059382 7.035040 6.982832 7.141137 7.510134 7.335922 8.473019 9.642363 9.785422 8.799810 9.169557 10.771241 8.604322 6.464391 2.135313 1.101214 3.126977 0.000000 6.591100 5.150621 5.126420 4.151742 2.775899 2.774840 4.104622 4.537639 2.187942 4.680838 6.140572 7.246903 7.061633 7.117735 7.141040 6.697539 7.638745 8.857254 9.203816 8.419391 8.955413 10.210363 7.606031 5.791934 2.112735 1.096480 3.329090 1.778744 0.000000 6.587139 5.180333 4.206464 2.905998 2.792503 4.085754 5.090482 6.059141 4.555653 2.441655 4.701408 7.423297 8.014216 8.615719 7.579653 7.867284 9.008928 9.827712 9.606123 8.530926 8.596878 10.389519 9.425436 7.372475 2.135537 3.125827 1.101315 3.423546 4.085445 0.000000 6.544050 5.152802 4.107971 2.775912 2.774272 4.149462 5.129939 6.135095 4.676642 2.191960 4.558679 7.675244 8.224023 8.797553 7.219355 7.355421 8.311299 9.083793 8.977136 8.087448 8.267367 9.736984 8.652083 6.926884 2.112413 3.329971 1.096461 4.086310 3.952143 1.778823 0.000000 6.563332 7.499765 8.096588 9.128132 9.635731 9.135199 8.099330 7.970358 9.712373 9.698799 7.940498 7.294957 7.316211 7.562340 5.073627 4.812605 3.653648 2.391932 2.838007 4.233271 4.879261 2.555788 3.952703 5.754618 10.775816 11.564889 11.558399 11.961555 11.080380 11.956362 11.068397 0.000000 6.569269 7.454657 7.869473 8.877565 9.508286 9.165091 8.184355 8.199882 9.827476 9.340078 7.599553 7.470424 7.685096 8.064483 5.137859 5.054999 4.033187 2.725271 2.829596 4.168058 4.679829 2.345738 4.459114 6.036851 10.622045 11.518787 11.281874 11.971027 11.101164 11.661478 10.708548 1.097691 0.000000 6.547144 7.656486 8.327431 9.462764 10.011450 9.453692 8.312793 8.124312 10.049536 10.063276 8.125834 7.082433 7.125315 7.393943 5.123287 5.040716 4.020257 2.716315 2.826374 4.159859 4.673443 2.356319 4.447764 6.026117 11.222679 12.016694 12.023887 12.328659 11.573310 12.341700 11.583571 1.097536 1.790085 0.000000 7.625197 6.135690 5.309425 3.920657 3.348429 4.524739 5.768482 6.645630 4.691624 3.586977 5.934712 8.536060 8.908662 9.343357 8.406094 8.420539 9.429779 10.356824 10.350856 9.425769 9.656203 11.186015 9.661924 7.811031 2.085626 2.549473 1.091094 3.230740 3.390516 1.777313 1.764662 12.447219 12.179782 12.955165 0.000000 7.646098 6.133940 5.764885 4.526243 3.348815 3.918729 5.308672 5.915882 3.582160 4.695873 6.656028 8.330956 8.354505 8.539203 8.370089 8.120939 9.120320 10.252023 10.457884 9.580724 9.980069 11.411111 9.178619 7.298468 2.086147 1.091140 2.549285 1.777217 1.764806 3.227211 3.393002 12.454432 12.368723 12.951318 2.122841 0.000000 1.095778 2.109548 2.529454 3.915063 4.782566 4.540915 3.415089 3.831942 5.490670 4.543533 2.257912 2.121382 3.406686 4.502914 2.120318 3.408726 4.540611 4.768006 3.954371 2.564568 2.310690 4.605095 5.511489 3.794564 6.137383 7.144710 6.751394 7.159467 7.241871 6.619455 6.616100 6.782426 6.645227 6.712348 7.823476 8.114687 0.000000 7.557927 8.432379 9.042092 10.013498 10.450678 9.925197 8.939493 8.766565 10.437234 10.585845 8.929821 8.270567 8.182418 8.323156 6.048079 5.632022 4.359995 3.266353 3.904121 5.292627 5.967691 3.639653 4.418699 6.493016 11.539758 12.271485 12.344706 12.702900 11.720789 12.803017 11.840591 1.091191 1.785774 1.786147 13.192056 13.136241 7.829939 0.000000 2.490052 3.849631 4.804075 6.104267 6.632397 5.942935 4.602955 4.404802 6.621046 6.878931 4.758740 1.478335 2.375406 3.386069 2.992173 4.009478 4.944067 5.092654 4.344882 3.231657 3.034082 4.900136 5.848221 4.405813 8.000272 8.714803 8.832259 8.498280 8.695914 8.665649 8.878505 6.921002 7.108379 6.505905 9.858140 9.768766 2.557617 7.923723 0.000000 3.475621 4.908308 5.753886 7.094873 7.717896 7.080268 5.738938 5.542805 7.775002 7.798280 5.552130 2.637688 3.399825 4.279935 3.721847 4.771949 5.490737 5.367351 4.465245 3.540664 3.139976 4.783552 6.426205 5.321735 9.090141 9.849727 9.863192 9.642608 9.838086 9.664451 9.856617 6.866688 7.050806 6.292734 10.907004 10.896451 3.326112 7.867344 1.160042 0.000000 2.603922 3.000154 3.822427 4.802585 5.132362 4.503178 3.451072 3.441457 5.131442 5.597711 4.082131 1.553087 2.476648 3.470058 3.957342 4.794274 6.087242 6.652140 6.089151 4.781726 4.649877 6.820297 6.852938 4.686791 6.380626 6.980508 7.187868 6.569748 7.159016 6.871448 7.473441 8.802820 8.915041 8.586903 8.154767 7.999359 2.783242 9.794808 2.460227 3.442818 0.000000 2.775211 3.178606 3.628775 4.648821 5.242531 4.897262 3.947257 4.189478 5.664444 5.275625 3.629294 2.170688 3.415017 4.483967 4.202985 5.252046 6.527112 6.940277 6.196109 4.822923 4.471721 6.819798 7.383566 5.277556 6.472417 7.246034 7.077650 6.890734 7.545242 6.649284 7.285322 8.998639 8.987005 8.777408 8.085674 8.210180 2.518917 10.034947 2.727006 3.523142 1.093360 0.000000 2.867517 2.692706 3.489664 4.215518 4.320841 3.646295 2.793706 2.848733 4.199101 5.066417 3.998432 2.175872 2.717955 3.523883 4.264775 4.889494 6.249451 6.998777 6.590414 5.301135 5.305648 7.414918 6.908064 4.555996 5.493684 5.987171 6.366419 5.517247 6.193207 6.072901 6.761908 9.265339 9.377335 9.157910 7.281155 7.001522 3.232778 10.224480 3.405012 4.463273 1.090753 1.776902 0.000000 3.557187 4.051604 4.908861 5.840876 6.078753 5.362728 4.342946 4.145339 5.859088 6.629236 5.154048 2.192759 2.744073 3.554825 4.768776 5.546697 6.773457 7.312047 6.754815 5.510072 5.348036 7.440157 7.505177 5.431421 7.273218 7.750007 8.104235 7.228300 7.921314 7.744097 8.460152 9.388964 9.578732 9.073808 9.032958 8.763811 3.734123 10.364048 2.682277 3.468858 1.092560 1.781624 1.782763 0.000000 5.708192 6.506501 7.211113 8.174356 8.532689 7.938809 6.940175 6.753035 8.440732 8.833452 7.222664 6.461360 6.322204 6.475335 4.183528 3.627888 2.343469 1.363159 2.449057 3.696161 4.581867 2.748224 2.530498 4.476105 9.650819 10.344489 10.532324 10.730686 9.804221 10.981280 10.114133 1.424254 2.092304 2.091661 11.389311 11.244355 6.118817 2.017386 6.329791 6.494821 7.981649 8.291042 8.324363 8.600167 0.000000 0.3474562 0.1341503 0.1128513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 660 663 664 665 665 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1013.95343823007 -1014.17215484617 -0.218716616101 -1014.37851225146 -0.206357405289 -1013.60569769044 0.772814561016 -1014.43473578285 -0.829038092409 -1014.51439101070 -0.079655227850 -1014.51694842599 -0.002557415292 -1014.51703483465 -0.000086408661 -1014.51703983282 -0.000004998167 -1014.51704029067 -0.000000457852 -1014.51704033064 -0.000000039965 -1014.51704033633 -0.000000005690 -1014.51704033654 -0.000000000213 -1014.51704033652 0.000000000024 -1014.51704033645 0.000000000065 -1014.51704034 15 1.009797529013e+03 -6.207469592243e+03 2.258290418940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1665712 IEndB= 1665712 NGot= 5502926848 MDV= 5501984667 LenX= 5501984667 LenY= 5501524305 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT4197.200S 2024-07-12T09:45:54.000 -10.24275 -10.23920 -10.23839 -10.22566 -10.22377 -10.22299 -10.20397 -10.20371 -10.19874 -10.18939 -10.18604 -10.18521 -10.18310 -10.18226 -10.18205 -10.18047 -10.17738 -10.17598 -10.17554 -1.07594 -0.95708 -0.94558 -0.92985 -0.88426 -0.85886 -0.84964 -0.78960 -0.76364 -0.75936 -0.75470 -0.72753 -0.72439 -0.69945 -0.68760 -0.64996 -0.62775 -0.61345 -0.59587 -0.59429 -0.57833 -0.54382 -0.53397 -0.51008 -0.50111 -0.49615 -0.48140 -0.47430 -0.47068 -0.46344 -0.46204 -0.45151 -0.44659 -0.43328 -0.43052 -0.42784 -0.42517 -0.42133 -0.41264 -0.41050 -0.40141 -0.39866 -0.39371 -0.38784 -0.38617 -0.38389 -0.38016 -0.37051 -0.36727 -0.36406 -0.35548 -0.35478 -0.34552 -0.33999 -0.33632 -0.32644 -0.29457 -0.26490 -0.26314 -0.23270 -0.20343 -0.03575 -0.02510 -0.01959 -0.01540 -0.00966 -0.00401 -0.00013 0.00430 0.01033 0.01141 0.01494 0.02172 0.02384 0.02569 0.02904 0.03479 0.03838 0.03986 0.04151 0.04392 0.04773 0.05179 0.05438 0.05870 0.06278 0.06679 0.06910 0.07291 0.07504 0.08004 0.08553 0.08735 0.08898 0.09350 0.09829 0.09923 0.10207 0.10405 0.10980 0.11268 0.11683 0.11885 0.12233 0.12331 0.13021 0.13067 0.13434 0.13957 0.14234 0.14324 0.14791 0.14897 0.15080 0.15416 0.15515 0.15980 0.16140 0.16350 0.16701 0.17279 0.17543 0.17761 0.17922 0.18321 0.18635 0.18776 0.18984 0.19364 0.19480 0.19743 0.19886 0.20124 0.20472 0.20878 0.21107 0.21206 0.21340 0.21520 0.21966 0.22372 0.22577 0.22704 0.22999 0.23311 0.23800 0.23952 0.23985 0.24324 0.24435 0.24673 0.24814 0.25183 0.25516 0.25702 0.26018 0.26177 0.26518 0.26820 0.27112 0.27620 0.27654 0.27749 0.28161 0.28280 0.28401 0.28511 0.28893 0.29202 0.29452 0.29854 0.30238 0.30363 0.30553 0.30828 0.31462 0.32242 0.32510 0.32532 0.32759 0.33244 0.33787 0.33843 0.34484 0.34789 0.35674 0.36023 0.36405 0.36586 0.36988 0.37100 0.37539 0.38156 0.38746 0.39793 0.40283 0.41482 0.41734 0.43027 0.43705 0.44295 0.44589 0.45711 0.46485 0.47404 0.48216 0.49128 0.49984 0.50342 0.51453 0.51996 0.52459 0.52774 0.53727 0.53972 0.55031 0.55408 0.55760 0.55945 0.57243 0.57996 0.58521 0.58647 0.59585 0.60398 0.60909 0.61113 0.61504 0.62349 0.62562 0.62996 0.63412 0.63778 0.64601 0.65108 0.65339 0.65456 0.65774 0.66177 0.66670 0.67072 0.67622 0.67928 0.68572 0.68651 0.69231 0.69324 0.69895 0.70484 0.70738 0.71135 0.71436 0.71585 0.72596 0.72984 0.73173 0.73562 0.73711 0.74146 0.74317 0.74866 0.75368 0.76046 0.76430 0.76677 0.76879 0.77233 0.77858 0.78235 0.79113 0.79565 0.81105 0.81841 0.82110 0.82401 0.83308 0.85322 0.85623 0.86404 0.86982 0.87986 0.88086 0.88567 0.89283 0.90134 0.90373 0.90965 0.91457 0.92690 0.92966 0.93389 0.94087 0.94438 0.95341 0.95881 0.96170 0.96823 0.97203 0.98776 0.99026 0.99699 1.00901 1.01563 1.02395 1.02509 1.03486 1.04147 1.04420 1.05108 1.05344 1.06281 1.06774 1.07815 1.08007 1.08619 1.09983 1.10627 1.11145 1.11583 1.13316 1.14908 1.15520 1.16778 1.18005 1.18911 1.20975 1.21855 1.22741 1.25112 1.26842 1.27977 1.28828 1.29606 1.30239 1.30926 1.32132 1.34342 1.36347 1.37351 1.38293 1.39339 1.39951 1.40595 1.42343 1.43425 1.43671 1.44752 1.45636 1.46380 1.47218 1.48369 1.48789 1.49317 1.50366 1.51489 1.51943 1.52222 1.53552 1.54067 1.54259 1.55229 1.55344 1.55493 1.56431 1.57039 1.57239 1.57568 1.57962 1.58637 1.59209 1.59732 1.60108 1.61924 1.62416 1.63354 1.64201 1.65220 1.65900 1.66554 1.66857 1.67180 1.68324 1.68863 1.69116 1.69471 1.69909 1.70745 1.70994 1.72487 1.73002 1.73445 1.75326 1.75523 1.76253 1.76488 1.77529 1.78835 1.79132 1.79889 1.80325 1.81846 1.82681 1.83363 1.84676 1.86192 1.86793 1.88176 1.88633 1.89568 1.90528 1.90839 1.91846 1.92935 1.93428 1.94681 1.95630 1.97293 1.98113 1.98394 1.99078 1.99760 2.00232 2.01709 2.02085 2.02685 2.03446 2.05334 2.05819 2.06405 2.07282 2.07776 2.08585 2.08845 2.09532 2.10023 2.10468 2.11307 2.11510 2.12606 2.12878 2.13828 2.16168 2.16354 2.17712 2.19132 2.19607 2.21578 2.22761 2.23655 2.24143 2.28465 2.29264 2.30131 2.32386 2.32669 2.34441 2.35378 2.37501 2.40061 2.40587 2.41624 2.42424 2.43079 2.43631 2.44643 2.45874 2.46868 2.48031 2.48641 2.49280 2.49909 2.50655 2.51268 2.51896 2.53273 2.54612 2.55036 2.56260 2.57163 2.59204 2.60912 2.62305 2.62662 2.63464 2.64340 2.65195 2.65539 2.66831 2.67701 2.68258 2.69895 2.70592 2.71093 2.72204 2.73044 2.73666 2.74275 2.75580 2.75854 2.77224 2.78276 2.79345 2.79762 2.80783 2.81353 2.81821 2.82182 2.82848 2.83902 2.84265 2.84531 2.85007 2.86456 2.87482 2.89421 2.89644 2.90534 2.92904 2.93466 2.94494 2.94976 2.95933 2.96416 2.96783 2.97517 2.99670 3.00531 3.01182 3.02275 3.03429 3.04664 3.07586 3.08562 3.09547 3.10847 3.11259 3.11891 3.13563 3.14320 3.16135 3.17557 3.20601 3.21663 3.23640 3.24122 3.26132 3.27651 3.35386 3.37004 3.37893 3.39967 3.41582 3.47246 3.50738 3.52621 3.54078 3.55178 3.58797 3.60298 3.63439 3.64369 3.67404 3.70007 3.72895 3.74974 3.76784 3.78121 3.78292 3.79976 3.80247 3.82981 3.83646 3.92626 3.94737 3.98149 4.00814 4.01066 4.02053 4.02803 4.04002 4.05652 4.08370 4.09888 4.15652 4.16583 4.17825 4.18247 4.21905 4.22657 4.35117 4.39879 4.61075 4.67584 4.84975 4.85323 4.90984 5.02051 5.06321 5.39157 5.77957 23.63865 23.67436 23.68371 23.84832 23.90104 23.90440 23.93383 23.94268 23.95569 23.95759 23.96798 23.98008 24.04928 24.06311 24.10487 24.11324 24.17591 24.18173 24.31345 24.34156 35.60802 35.85492 35.88810 49.95568 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 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H C H H H H H H C N C H H H O 0.256424 0.492574 -0.146789 -0.007892 -0.067096 -0.370545 -0.701905 0.148336 0.131620 0.130393 0.123777 1.410084 -0.616904 -0.248898 0.832294 -0.748748 -0.470437 -0.430181 -0.094087 0.000342 0.133628 0.140149 0.135750 0.148954 -0.028700 -0.314651 -0.301927 0.153749 0.149975 0.152734 0.148126 -0.249834 0.155323 0.159116 0.149019 0.149293 0.157501 0.166325 -0.353818 -0.297785 -0.538749 0.177967 0.193339 0.188957 -0.196801 0.00000 2.5982 6.1717 3.9807 7.7901 -149.9962 -111.5443 -148.6380 -13.6527 -2.5443 -8.6805 -13.2700 25.1819 -11.9119 -13.6527 -2.5443 -8.6805 36.7777 101.8501 104.2209 152.5563 40.3741 22.1925 39.6188 30.9973 46.6384 -14.5950 -3106.8343 -7460.7078 -1378.0820 -149.6697 -37.4170 -120.5326 -232.7695 -192.7982 -136.1516 -2063.2396 -766.3697 -1693.4810 -32.5556 87.2386 24.0621 GINC-KIMIK2211 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1014.5170403 RMSD=6.330e-09 Dipole=1.0221945,2.4281347,1.5661204 Quadrupole=-9.8659516,18.7221261,-8.8561744,-10.1504761,-1.8916493,-6.453705 PG=C01 [X(C20H21N3O1)] 0 -0.992963 -0.380443 0.44222 0 -0.472868 1.04002 0.283429 0 -0.120131 1.757353 1.433965 0 0.397356 3.046512 1.376138 0 0.591376 3.698508 0.135286 0 0.212724 2.983806 -1.025995 0 -0.295484 1.691347 -0.946409 0 -0.571145 1.201493 -1.874484 0 0.312016 3.434327 -2.005829 0 0.64448 3.545226 2.305383 0 -0.250932 1.296223 2.410794 0 -2.364847 -0.644653 -0.333297 0 -2.162324 -0.781391 -1.789756 0 -2.015165 -0.865845 -2.937393 0 0.03501 -1.472921 0.168707 0 0.907431 -1.433558 -0.931524 0 1.814618 -2.458099 -1.164251 0 1.881324 -3.558198 -0.295212 0 1.026969 -3.611166 0.81221 0 0.118893 -2.572159 1.028893 0 -0.540906 -2.62998 1.890812 0 1.05686 -4.442163 1.506877 0 2.488114 -2.426715 -2.014987 0 0.889271 -0.588757 -1.610789 0 1.127556 4.972268 0.059359 0 1.109325 5.678838 -1.212678 0 1.306425 5.744427 1.279483 0 0.088846 5.825878 -1.599554 0 1.685918 5.13677 -1.971606 0 0.358461 5.919362 1.812078 0 1.994544 5.23863 1.967151 0 2.908415 -5.654033 0.228141 0 3.192402 -5.378658 1.252077 0 1.966771 -6.21732 0.252637 0 1.743335 6.712576 1.029916 0 1.572272 6.658659 -1.085334 0 -1.294131 -0.48243 1.49085 0 3.691202 -6.275916 -0.209127 0 -2.922503 -1.926543 0.14759 0 -3.375793 -2.90747 0.569501 0 -3.400618 0.478359 -0.053829 0 -3.529237 0.582478 1.026936 0 -3.033025 1.422311 -0.458269 0 -4.364501 0.237876 -0.508566 0 2.807166 -4.507605 -0.610877