Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 67 68 760 (5D, 7F) def2TZVPP 84 C1[X(C14H10BN4O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 250.98699999999994 0 2 AuxInfo=1/0/N:9,14,8,15,10,13,18,19,1,5,6,2,4,16,3,11,12,17,20,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:30nC3C3BC3C3C3O1C3C3C3N2N2C3C3C3C3NC3C3NHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s8;s9;s2s10;s4;s12;s13;s5s14;s3;s16;s17;s18;s16s19;s8;s9;s10;s13;s14;s15;s17;s18;s19;s20;/rC:-1.6429,1.2833,-.0001;-.2262,1.3196,-.0001;.5518,-.0002,-.0001;-.227,-1.3196,-.0001;-1.6437,-1.2824,-.0001;-2.4028,.0007,-.0002;-3.6267,.0011,.0001;-2.3539,2.4893,.0001;-1.6531,3.6847,.0002;-.2501,3.6339,.0002;.4453,2.5097,.0001;.4437,-2.5101,-.0001;-.2525,-3.6338,0;-1.6555,-3.6837,0;-2.3555,-2.4879,0;2.0884,-.0006,-.0001;2.8962,1.0762,-.0004;4.2124,.6819,-.0003;4.2121,-.6842,.0002;2.8956,-1.0779,.0003;-3.4457,2.4532,.0001;-2.1662,4.6476,.0003;.3264,4.5663,.0004;.3234,-4.5666,0;-2.1693,-4.6463,.0001;-3.4472,-2.4511,0;2.4461,2.0033,-.0007;5.0393,1.3848,-.0005;5.0386,-1.3875,.0004;2.4451,-2.0048,.0007; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=18_nbo.log chk=18_nbo.chk Mem=4000MB NProc=4 #p wB97xD/def2TZVPP pop=nboread 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 titulo 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 12 12 11 12 12 12 16 12 12 12 14 14 12 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 0 0 0 0 2 2 0 0 0 0 2 0 0 2 1 1 1 1 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) 0.10000e-02 0.10000e-05 F 870 A 760 A 1190 870 1396.6864984180 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0200049401 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 0 250.98699999999994 AuxInfo=1/0/N:9,14,8,15,10,13,18,19,1,5,6,2,4,16,3,11,12,17,20,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:30nC3C3BC3C3C3O1C3C3C3N2N2C3C3C3C3NC3C3NHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s8;s9;s2s10;s4;s12;s13;s5s14;s3;s16;s17;s18;s16s19;s8;s9;s10;s13;s14;s15;s17;s18;s19;s20;/rC:-1.6429,1.2833,-.0001;-.2262,1.3196,-.0001;.5518,-.0002,-.0001;-.227,-1.3196,-.0001;-1.6437,-1.2824,-.0001;-2.4028,.0007,-.0002;-3.6267,.0011,.0001;-2.3539,2.4893,.0001;-1.6531,3.6847,.0002;-.2501,3.6339,.0002;.4453,2.5096,.0001;.4437,-2.5101,-.0001;-.2525,-3.6338,0;-1.6555,-3.6837,0;-2.3555,-2.4879,0;2.0884,-.0006,-.0001;2.8962,1.0762,-.0004;4.2124,.6819,-.0003;4.2121,-.6842,.0002;2.8956,-1.0779,.0003;-3.4457,2.4532,0;-2.1662,4.6476,.0003;.3264,4.5663,.0004;.3234,-4.5666,0;-2.1693,-4.6463,.0001;-3.4473,-2.4511,0;2.4461,2.0033,-.0007;5.0393,1.3848,-.0005;5.0386,-1.3875,.0004;2.4451,-2.0048,.0007; 0.000000 1.417188 0.000000 2.542492 1.532057 0.000000 2.963080 2.639176 1.532079 0.000000 2.565717 2.963069 2.542502 1.417194 0.000000 1.490828 2.545035 2.954624 2.545045 1.490828 0.000000 2.362074 3.647149 4.178465 3.647151 2.362065 1.223841 0.000000 1.399984 2.428073 3.826368 4.362498 3.837986 2.489082 2.794831 0.000000 2.401351 2.762154 4.294159 5.203457 4.967056 3.759466 4.178960 1.385661 0.000000 2.732166 2.314379 3.721513 4.953485 5.109941 4.222994 4.959608 2.394960 1.403829 0.000000 2.421656 1.366407 2.512118 3.887786 4.329373 3.795582 4.782634 2.799298 2.404952 1.321938 0.000000 4.329389 3.887807 2.512174 1.366412 2.421648 3.795583 4.782617 5.728902 6.539945 6.182974 5.019704 0.000000 5.109955 4.953504 3.721570 2.314399 2.732166 4.222994 4.959584 6.473704 7.451297 7.267689 6.182975 1.321941 0.000000 4.967060 5.203463 4.294204 2.762176 2.401356 3.759461 4.178926 6.212419 7.368374 7.451292 6.539940 2.404951 1.403827 0.000000 3.837979 4.362487 3.826389 2.428085 1.399985 2.489071 2.794796 4.977224 6.212412 6.473688 5.728887 2.799288 2.394955 1.385660 0.000000 3.946079 2.664679 1.536638 2.664768 3.946137 4.491262 5.715103 5.092595 5.251692 4.321870 3.000233 3.000429 4.322070 5.251854 5.092695 0.000000 4.543820 3.131845 2.579700 3.936274 5.116039 5.407050 6.610858 5.436968 5.244018 4.054755 2.839295 4.344688 5.665595 6.585933 6.346940 1.346125 0.000000 5.886154 4.484199 3.723643 4.869772 6.176818 6.650236 7.868605 6.810579 6.589444 5.350594 4.187127 4.938856 6.209783 7.313745 7.292873 2.230963 1.374045 0.000000 6.176747 4.869654 3.723643 4.484349 5.886289 6.650273 7.868648 7.292728 7.313487 6.209457 4.938565 4.187458 5.350987 6.589784 6.810806 2.230953 2.197883 1.366104 0.000000 5.116032 3.936210 2.579718 3.132007 4.543978 5.407134 6.610950 6.346885 6.585787 5.665383 4.344483 2.839611 4.055105 5.244330 5.437199 1.346122 2.154097 2.197897 1.374045 0.000000 2.149082 3.413228 4.690319 4.959191 4.147490 2.665009 2.458786 1.092331 2.174826 3.406638 3.891367 6.305629 6.873734 6.392704 5.059944 6.053734 6.489625 7.860287 8.275542 7.258156 0.000000 3.404750 3.852218 5.384262 6.274394 5.952981 4.652920 4.870617 2.166444 1.091171 2.167756 3.375081 7.618668 8.499693 8.346975 7.138034 6.301487 6.195428 7.510978 8.313348 7.642267 2.540134 0.000000 3.828319 3.293372 4.572060 5.911818 6.171581 5.319131 6.038855 3.390881 2.166941 1.096294 2.060075 7.077318 8.220526 8.484711 7.546821 4.895040 4.334082 5.494506 6.531927 6.201410 4.323621 2.494011 0.000000 6.171595 5.911840 4.572119 3.293387 3.828318 5.319130 6.038828 7.546836 8.484716 8.220526 7.077320 2.060078 1.096292 2.166939 3.390876 4.895263 6.201675 6.532330 5.494978 4.334469 7.967708 9.544685 9.132914 0.000000 5.952983 6.274399 5.384307 3.852241 3.404756 4.652912 4.870577 7.138039 8.346973 8.499686 7.618663 3.375081 2.167754 1.091172 2.166447 6.301658 7.642428 8.313636 7.511357 6.195763 7.213368 9.293952 9.544679 2.494010 0.000000 4.147467 4.959167 4.690328 3.413238 2.149080 2.664984 2.458732 5.059929 6.392685 6.873710 6.305605 3.891358 3.406635 2.174827 1.092332 6.053811 7.258173 8.275651 7.860492 6.489841 4.904293 7.213352 7.967684 4.323619 2.540140 0.000000 4.151915 2.758368 2.757278 4.264657 5.246204 5.246189 6.394323 4.824570 4.430580 3.150940 2.063874 4.937665 6.249818 7.011803 6.574725 2.035631 1.030596 2.205936 3.215837 3.113836 5.908916 5.316590 3.325920 6.904356 8.094440 7.387382 0.000000 6.683016 5.265925 4.696397 5.920137 7.195630 7.569763 8.775766 7.475322 7.076566 5.747797 4.729754 6.024118 7.293161 8.397021 8.347566 3.259926 2.165246 1.085264 2.228232 3.264976 8.552008 7.909921 5.686264 7.593344 9.398862 9.313214 2.665990 0.000000 7.195581 5.920029 4.696404 5.266098 6.683193 7.569836 8.775853 8.347441 8.396768 7.292831 6.023828 4.730115 5.748256 7.076982 7.475613 3.259916 3.264962 2.228226 1.085264 2.165244 9.313133 9.398575 7.592923 5.686825 7.910393 8.552283 4.268372 2.772268 0.000000 5.246245 4.264622 2.757288 2.758535 4.152111 5.246322 6.394473 6.574734 7.011723 6.249666 4.937505 2.064202 3.151320 4.430935 4.824851 2.035620 3.113839 3.215866 2.205962 1.030607 7.387438 8.094353 6.904155 3.326320 5.316966 5.909191 4.008104 4.268403 2.666022 0.000000 C14H10BN4O(2) C1 1 C1 1 C1 1 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 0 250.98699999999994 AuxInfo=1/0/N:9,14,8,15,10,13,18,19,1,5,6,2,4,16,3,11,12,17,20,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:30nC3C3BC3C3C3O1C3C3C3N2N2C3C3C3C3NC3C3NHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s8;s9;s2s10;s4;s12;s13;s5s14;s3;s16;s17;s18;s16s19;s8;s9;s10;s13;s14;s15;s17;s18;s19;s20;/rC:-1.6429,1.2833,-.0001;-.2262,1.3196,-.0001;.5518,-.0002,-.0001;-.227,-1.3196,-.0001;-1.6437,-1.2824,-.0001;-2.4028,.0007,-.0002;-3.6267,.0011,.0001;-2.3539,2.4893,.0001;-1.6531,3.6847,.0002;-.2501,3.6339,.0002;.4453,2.5096,.0001;.4437,-2.5101,-.0001;-.2525,-3.6338,0;-1.6555,-3.6837,0;-2.3555,-2.4879,0;2.0884,-.0006,-.0001;2.8962,1.0762,-.0004;4.2124,.6819,-.0003;4.2121,-.6842,.0002;2.8956,-1.0779,.0003;-3.4457,2.4532,0;-2.1662,4.6476,.0003;.3264,4.5663,.0004;.3234,-4.5666,0;-2.1693,-4.6463,.0001;-3.4473,-2.4511,0;2.4461,2.0033,-.0007;5.0393,1.3848,-.0005;5.0386,-1.3875,.0004;2.4451,-2.0048,.0007; 0.4203255 0.3703199 0.1968707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 862 862 862 862 862 MxSgAt= 30 MxSgA2= 30. 1 open 1 0 1 -858.353612385280 -858.491687095405 -0.138074710125 -858.564787882124 -0.073100786719 -858.639487575630 -0.074699693505 -858.646057178915 -0.006569603286 -858.646428234569 -0.000371055653 -858.646561361943 -0.000133127374 -858.646613035610 -0.000051673667 -858.646637703508 -0.000024667898 -858.646640739610 -0.000003036102 -858.646646494744 -0.000005755134 -858.646660682305 -0.000014187561 -858.646664595094 -0.000003912789 -858.646682452661 -0.000017857567 -858.646693459680 -0.000011007019 -858.646693396289 0.000000063391 -858.646708234116 -0.000014837827 -858.646630095518 0.000078138597 -858.646683272107 -0.000053176589 -858.646683425642 -0.000000153535 -858.646683433317 -0.000000007675 -858.646683440512 -0.000000007195 -858.646683443236 -0.000000002723 -858.646683445847 -0.000000002612 -858.646683447289 -0.000000001442 -858.646683447548 -0.000000000259 -858.646683447600 -0.000000000052 -858.646683447613 -0.000000000013 -858.646683448 28 0.7792 8.542557558465e+02 -4.793298827430e+03 1.683729894657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 524288000 LenX= 522760994 LenY= 522003224 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7792 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 C C B C C C O C C C N N C C C C N C C N H H H H H H H H H H 13 13 11 13 13 13 17 13 13 13 14 14 13 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 1 1 0.00585 -0.02284 0.00705 -0.02284 0.00585 -0.01225 0.01738 -0.00882 0.00760 -0.00849 0.00930 0.00930 -0.00849 0.00760 -0.00882 -0.02407 0.01091 -0.00232 -0.00232 0.01091 0.00079 -0.00159 0.00079 0.00079 -0.00159 0.00079 -0.00136 -0.00036 -0.00036 -0.00136 6.57875 -25.67233 10.10786 -25.67328 6.57837 -13.77620 -10.53642 -9.91336 8.54033 -9.54391 3.00443 3.00436 -9.54327 8.53966 -9.91263 -27.05383 3.52556 -2.60296 -2.60281 3.52573 3.55108 -7.09368 3.51058 3.51040 -7.09310 3.55089 -6.10077 -1.62179 -1.62191 -6.10090 2.34746 -9.16053 3.60674 -9.16086 2.34732 -4.91569 -3.75966 -3.53733 3.04740 -3.40550 1.07205 1.07203 -3.40528 3.04716 -3.53707 -9.65348 1.25801 -0.92880 -0.92875 1.25807 1.26711 -2.53120 1.25266 1.25260 -2.53100 1.26704 -2.17691 -0.57869 -0.57874 -2.17695 2.19443 -8.56337 3.37162 -8.56368 2.19431 -4.59525 -3.51457 -3.30674 2.84875 -3.18351 1.00217 1.00215 -3.18329 2.84852 -3.30650 -9.02419 1.17600 -0.86825 -0.86820 1.17606 1.18451 -2.36620 1.17100 1.17094 -2.36600 1.18445 -2.03500 -0.54097 -0.54101 -2.03504 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 -0.063379 0.013693 -0.129352 0.013694 -0.063373 0.012627 -0.289554 0.028404 -0.060795 0.033019 -0.092638 -0.092631 0.033023 -0.060786 0.028403 0.013520 -0.097217 -0.007739 -0.007740 -0.097219 -0.003037 -0.005062 0.001204 0.001209 -0.005053 -0.003035 -0.002208 0.001711 0.001708 -0.002204 -0.063576 0.015939 -0.131628 0.015947 -0.063573 -0.007400 -0.287993 0.036257 -0.056822 0.034127 -0.085690 -0.085687 0.034120 -0.056820 0.036255 0.005514 -0.102545 -0.011715 -0.011715 -0.102540 0.006212 0.005049 0.001211 0.001207 0.005040 0.006211 0.006662 -0.000295 -0.000292 0.006657 0.126956 -0.029632 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2.72179 2.73037 2.73848 2.76398 2.77009 2.77951 2.78037 2.78396 2.78451 2.79620 2.80027 2.80697 2.82703 2.84285 2.84925 2.85490 2.86993 2.87006 2.87022 2.87150 2.88274 2.92287 2.92527 2.92812 2.94591 2.94943 2.95118 2.96565 2.97376 2.98023 2.99091 2.99128 2.99667 2.99794 3.02323 3.03916 3.04290 3.04664 3.04880 3.05777 3.06299 3.07040 3.07209 3.08935 3.09007 3.09780 3.10406 3.10518 3.10904 3.12575 3.13455 3.14680 3.15203 3.15580 3.16180 3.16198 3.18960 3.19250 3.19331 3.19677 3.19915 3.20309 3.20551 3.20903 3.21298 3.22355 3.23417 3.23604 3.24252 3.25087 3.25928 3.26367 3.27843 3.28677 3.28680 3.28984 3.29522 3.30220 3.30665 3.32303 3.33245 3.33565 3.34660 3.36038 3.36470 3.37329 3.38459 3.40004 3.41070 3.41376 3.41899 3.42087 3.42281 3.43406 3.44938 3.45565 3.45717 3.47369 3.47572 3.48209 3.48237 3.48904 3.50584 3.50593 3.51622 3.51699 3.51729 3.52561 3.54320 3.55620 3.56526 3.56846 3.57118 3.57535 3.59096 3.59959 3.60301 3.60315 3.61806 3.61835 3.62542 3.64011 3.65622 3.66013 3.66531 3.66942 3.67111 3.68027 3.69477 3.70374 3.70983 3.71644 3.71896 3.74729 3.75120 3.75795 3.76869 3.78881 3.79802 3.81250 3.81409 3.82600 3.83760 3.84956 3.85998 3.86218 3.86276 3.87610 3.87981 3.89487 3.89668 3.90598 3.90660 3.92818 3.93299 3.93471 3.93624 3.94127 3.95219 3.96916 3.97384 3.98415 3.98558 3.99201 4.00830 4.02049 4.02117 4.02373 4.03242 4.03342 4.04204 4.05685 4.06734 4.08919 4.12078 4.12262 4.13424 4.15042 4.15966 4.16218 4.17860 4.19554 4.20011 4.20729 4.22061 4.23550 4.24020 4.24404 4.25700 4.26306 4.27756 4.28653 4.29210 4.29714 4.31052 4.33899 4.35710 4.36928 4.36999 4.37907 4.38539 4.39876 4.40295 4.40883 4.40925 4.42989 4.44642 4.44832 4.45330 4.47203 4.47453 4.48393 4.50555 4.51440 4.52608 4.54681 4.55209 4.55663 4.56821 4.57683 4.58437 4.59949 4.61444 4.62143 4.63060 4.64765 4.65588 4.67042 4.67116 4.71280 4.74809 4.75122 4.76746 4.78413 4.79025 4.79538 4.80846 4.83196 4.85157 4.85221 4.86380 4.86461 4.89188 4.90445 4.91025 4.91782 4.92428 4.95038 4.96548 4.97626 5.00056 5.01357 5.02161 5.02704 5.05907 5.06319 5.07998 5.08604 5.08873 5.11056 5.12487 5.14055 5.17479 5.17811 5.18484 5.18996 5.22070 5.22493 5.22854 5.23664 5.25740 5.26293 5.27793 5.32059 5.33065 5.34397 5.34513 5.35459 5.35738 5.37502 5.38029 5.39948 5.40945 5.41217 5.42682 5.42743 5.43886 5.45184 5.45510 5.47182 5.49617 5.53349 5.54143 5.56030 5.56860 5.57652 5.59677 5.63971 5.67883 5.69456 5.71966 5.74434 5.74923 5.76094 5.77868 5.80032 5.81565 5.82710 5.91166 5.91771 5.93160 5.93240 5.98729 6.01379 6.02554 6.05618 6.06782 6.09375 6.14912 6.18957 6.20271 6.22700 6.28015 6.35073 6.51368 6.52349 6.53721 6.57471 6.70575 6.81312 6.81612 6.94423 6.94548 7.02751 7.14945 7.24802 7.35268 16.05336 22.96756 23.01078 23.03881 23.14129 23.23704 23.26545 23.29431 23.33739 23.41127 23.51681 23.64971 23.70261 23.74450 23.95164 32.84322 32.89228 33.05765 33.06095 44.18501 2-A. 6.5636 -0.0016 -0.0001 6.5636 -100.5386 -92.6132 -118.4008 0.0033 0.0013 -0.0038 3.3123 11.2376 -14.5499 0.0033 0.0013 -0.0038 162.8456 0.0087 0.0009 -5.4326 -0.0525 -0.0038 -2.6689 0.0011 0.0078 -0.0155 -3272.2365 -2877.0536 -129.8554 0.0655 0.0285 -0.0270 -0.0135 0.0182 -0.0174 -970.0503 -666.6543 -628.3507 -0.0547 -0.0001 -0.0088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON208 GRUFOR 2024-09-25T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-858.6466834 S2=0.779155 S2-1=0. S2A=0.750719 RMSD=4.931e-09 Dipole=2.5823284,-0.0006401,-0.0000542 Quadrupole=2.4626054,8.3549154,-10.8175208,0.0024557,0.0009352,-0.0028455 PG=C01 [X(C14H10B1N4O1)] 0 -1.642901 1.283344 -0.00006 0 -0.226177 1.319613 -0.000054 0 0.551809 -0.000211 -0.000114 0 -0.227021 -1.319563 -0.000078 0 -1.643727 -1.282373 -0.000087 0 -2.402815 0.00073 -0.00023 0 -3.626656 0.001115 0.000118 0 -2.353921 2.489332 0.000067 0 -1.653055 3.684674 0.000203 0 -0.250146 3.633868 0.000227 0 0.445303 2.509648 0.000113 0 0.443657 -2.510056 -0.000057 0 -0.252532 -3.633821 0.000001 0 -1.655473 -3.6837 0.000031 0 -2.355543 -2.487892 -0.000018 0 2.088447 -0.000626 -0.000103 0 2.896196 1.076219 -0.000387 0 4.212444 0.681894 -0.000256 0 4.212091 -0.68421 0.000194 0 2.895647 -1.077878 0.000311 0 -3.445655 2.45323 0.000046 0 -2.166248 4.647632 0.000302 0 0.326436 4.566291 0.000357 0 0.323434 -4.566623 0.000034 0 -2.169302 -4.646319 0.000076 0 -3.447254 -2.451063 -0.000028 0 2.446109 2.003338 -0.000673 0 5.039345 1.384768 -0.000488 0 5.038639 -1.3875 0.000436 0 2.445059 -2.004766 0.000698