Gaussian 16 16-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 91 92 1117 (5D, 7F) def2TZVPP 135 C1[X(C24H20BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 327.08119999999985 0 2 AuxInfo=1/0/N:44,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,40,39/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNBHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s41;s40;s44;s44;s44;/rC:-1.3121,-.3967,.7401;.0073,-.0386,.6605;.4132,1.1544,-.0029;-.5927,1.9865,-.5739;-1.9537,1.5883,-.4885;-2.3088,.4245,.1522;-1.6132,-1.3086,1.256;.7653,-.6741,1.1213;1.787,1.5455,-.1089;-.2151,3.1912,-1.2266;-2.7209,2.2124,-.9526;1.1055,3.5541,-1.3046;2.1067,2.727,-.7444;-.9924,3.8217,-1.665;1.3926,4.4804,-1.8066;3.1563,3.0186,-.825;2.8718,.6982,.4675;3.2431,-.5416,-.1505;3.5363,1.1178,1.5998;2.6149,-1.0223,-1.3338;4.2825,-1.3231,.4354;4.5721,.3435,2.1741;3.2466,2.0627,2.0654;2.9887,-2.2186,-1.895;1.8244,-.4279,-1.7954;4.6463,-2.5568,-.1715;4.9341,-.8517,1.6078;5.0759,.7026,3.0739;4.0142,-2.9975,-1.3073;2.4917,-2.5723,-2.8007;5.4423,-3.1504,.2852;5.7293,-1.458,2.0488;4.3014,-3.948,-1.7621;-4.6579,.9428,.7065;-4.2294,-1.1734,-.0224;-5.827,.2591,.7218;-4.4296,1.9601,1.0085;-6.8203,.5813,1.021;-3.6734,.0714,.2711;-5.5695,-1.0236,.2937;-3.5796,-2.392,-.6231;-4.256,-3.3783,-.8118;-2.4097,-2.3757,-.9212;-6.5526,-2.0643,.1264;-6.2733,-2.9546,.7082;-7.5258,-1.6966,.4749;-6.6332,-2.3586,-.931; /usr/local/CompChem/Gaussian/g16/g16 Output=e11_NBO.log chk=e11_NBO.chk Mem=12000MB NProc=12 #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 coments 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 12 12 12 12 12 12 1 1 12 12 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 1 1 14 14 11 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 1 1 2 2 3 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1272 A 1117 A 1717 1272 2177.8707562210 47 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 -0.0377559060 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 0 327.08119999999985 AuxInfo=1/0/N:44,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,40,39/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNBHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s41;s40;s44;s44;s44;/rC:-1.3122,-.3967,.7401;.0073,-.0386,.6605;.4132,1.1544,-.0029;-.5927,1.9865,-.5739;-1.9536,1.5884,-.4885;-2.3088,.4245,.1522;-1.6132,-1.3086,1.256;.7653,-.6741,1.1213;1.787,1.5455,-.1089;-.2151,3.1912,-1.2265;-2.7209,2.2124,-.9526;1.1055,3.5541,-1.3046;2.1067,2.727,-.7444;-.9924,3.8217,-1.665;1.3926,4.4804,-1.8066;3.1563,3.0186,-.825;2.8718,.6982,.4675;3.2431,-.5416,-.1505;3.5363,1.1178,1.5997;2.6149,-1.0223,-1.3338;4.2825,-1.3231,.4354;4.5721,.3435,2.1741;3.2466,2.0627,2.0654;2.9887,-2.2186,-1.895;1.8244,-.4279,-1.7954;4.6463,-2.5568,-.1715;4.9341,-.8517,1.6078;5.0759,.7026,3.0739;4.0142,-2.9975,-1.3073;2.4917,-2.5723,-2.8007;5.4423,-3.1504,.2852;5.7293,-1.458,2.0489;4.3014,-3.948,-1.7621;-4.6579,.9428,.7065;-4.2294,-1.1734,-.0224;-5.827,.2591,.7218;-4.4296,1.9601,1.0085;-6.8203,.5813,1.021;-3.6734,.0714,.2711;-5.5695,-1.0236,.2937;-3.5796,-2.3921,-.6231;-4.256,-3.3783,-.8118;-2.4097,-2.3757,-.9212;-6.5526,-2.0643,.1264;-6.2733,-2.9547,.7082;-7.5258,-1.6965,.4749;-6.6332,-2.3586,-.931; 0.000000 1.369455 0.000000 2.436173 1.424185 0.000000 2.814916 2.446391 1.424864 0.000000 2.421046 2.795091 2.454822 1.420544 0.000000 1.418936 2.415986 2.822405 2.431391 1.375144 0.000000 1.090086 2.143180 3.428922 3.904779 3.398743 2.169337 0.000000 2.130237 1.091168 2.175107 3.434564 3.886192 3.405272 2.465323 0.000000 3.754699 2.503805 1.432281 2.464446 3.760072 4.254400 4.644367 2.735684 0.000000 4.236079 3.747305 2.457749 1.421239 2.477187 3.733469 5.325955 4.627491 2.822311 0.000000 3.414240 3.887420 3.441493 2.173399 1.092449 2.141639 4.301388 4.978539 4.634370 2.704142 0.000000 5.063065 4.239747 2.816393 2.423894 3.726733 4.855253 6.131352 4.886502 2.434796 1.371758 4.070087 0.000000 4.863121 3.745701 2.427092 2.804329 4.224739 5.059799 5.841680 4.104584 1.379107 2.416306 4.859420 1.414290 0.000000 4.866407 4.616248 3.442795 2.172186 2.701124 4.071331 5.936131 5.573591 3.915003 1.092720 2.466844 2.145402 3.413247 0.000000 6.130863 5.331743 3.908279 3.417691 4.615038 5.829817 7.206004 5.961087 3.413356 2.140810 4.774324 1.092009 2.170841 2.478319 0.000000 5.837888 4.633556 3.416951 3.896606 5.317008 6.127895 6.767793 4.810477 2.134872 3.399616 5.933645 2.173163 1.092347 4.308434 2.492245 0.000000 4.333399 2.964048 2.544362 3.840119 4.999072 5.197327 4.976329 2.597689 1.492285 4.314285 5.965486 3.796796 2.483927 5.406964 4.654465 2.671207 0.000000 4.643738 3.373605 3.302489 4.613425 5.626449 5.643403 5.113690 2.788253 2.545220 5.201004 6.617916 4.761900 3.511106 6.266702 5.602454 3.624541 1.434209 0.000000 5.151713 3.830608 3.510465 4.746356 5.892502 6.061430 5.702867 3.334437 2.482462 5.134157 6.845795 4.503252 3.182512 6.203118 5.244573 3.104274 1.378299 2.429609 0.000000 4.484907 3.427073 3.370020 4.463077 5.329337 5.342658 4.966485 3.093495 2.963061 5.076795 6.251350 4.818959 3.829224 6.048710 5.656623 4.108626 2.504182 1.423363 3.746328 0.000000 5.679027 4.469700 4.615352 5.978244 6.944033 6.824905 5.952566 3.641780 3.840941 6.585489 7.967029 6.075127 4.746472 7.661914 6.859891 4.659018 2.465132 1.426299 2.805439 2.449782 0.000000 6.101489 4.824342 4.763698 6.076646 7.157089 7.172216 6.467577 4.078678 3.796547 6.526132 8.152063 5.867373 4.502983 7.602622 6.562684 4.260832 2.435036 2.820143 1.415018 4.242789 2.425754 0.000000 5.346727 4.108866 3.623664 4.659617 5.812921 6.099710 5.969795 3.812966 2.669406 4.908526 6.688930 4.262084 3.104167 5.914314 4.926951 3.045667 2.134426 3.419474 1.092530 4.633719 3.897909 2.173587 0.000000 5.362889 4.491324 4.646565 5.679297 6.395150 6.264194 5.651065 4.053014 4.336243 6.322711 7.288427 6.100700 5.153697 7.237907 6.887076 5.347987 3.755390 2.433189 4.862609 1.373226 2.811890 5.062501 5.837922 0.000000 4.033346 3.079786 2.776404 3.628221 4.477424 4.647896 4.680145 3.112714 2.596166 4.192996 5.323695 4.076032 3.337317 5.100110 4.927307 3.820202 2.735967 2.175092 4.104452 1.091385 3.437950 4.888857 4.809521 2.138190 0.000000 6.403194 5.343648 5.632148 6.946294 7.800180 7.574088 6.540472 4.503169 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2.271136 0.000000 3.917316 4.878750 5.012506 4.150501 2.917143 2.754902 4.321811 5.825712 6.329826 4.926819 2.613273 6.207173 6.810618 4.735796 6.940806 7.875832 7.429359 8.153061 8.032120 8.000434 9.327879 9.219688 7.749331 8.995766 7.257963 10.206302 9.795191 9.808234 10.061778 9.108128 11.139859 10.768876 10.900108 1.085526 3.304865 2.219982 0.000000 5.601329 6.865110 7.328058 6.580354 5.193937 4.597094 5.544424 7.689397 8.734504 7.449305 4.833256 8.778635 9.349445 7.188843 9.521025 10.434608 9.708550 10.193358 10.386615 9.855930 11.280148 11.453041 10.228790 10.609352 9.147768 11.947944 11.855992 12.072598 11.645373 10.548154 12.838948 12.755636 12.326838 2.214841 3.298526 1.086298 2.759848 0.000000 2.452495 3.702869 4.236575 3.724544 2.415717 1.414608 2.668154 4.580460 5.668630 4.892453 2.643534 6.119633 6.441521 5.000107 7.029958 7.518813 6.578060 6.956396 7.405427 6.581405 8.078892 8.466616 7.421040 7.370198 5.894573 8.736246 8.759521 9.208921 8.426685 7.377929 9.668363 9.690714 9.158962 1.384945 1.394585 2.208177 2.164017 3.274920 0.000000 4.326351 5.674948 6.373748 5.880629 4.528645 3.570650 4.081625 6.398151 7.802584 6.981809 4.487678 8.250186 8.606324 6.947203 9.120090 9.681462 8.616830 8.836907 9.444948 8.344632 9.857574 10.404628 9.507283 8.914069 7.706429 10.340713 10.586923 11.137018 9.914958 8.772478 11.215315 11.442514 10.498185 2.206405 1.384977 1.376579 3.273115 2.160836 2.189687 0.000000 3.313773 4.477922 5.376301 5.300502 4.301796 3.185773 2.927764 4.987179 6.675997 6.546497 4.695373 7.600715 7.652002 6.811016 8.564672 8.642223 7.235955 7.084927 8.239903 6.383798 8.004734 9.041952 8.583132 6.692536 5.868166 8.239969 8.934950 9.907653 7.648552 6.452525 9.099175 9.729673 8.113437 3.748555 1.506041 3.726647 4.725076 4.695293 2.622406 2.583161 0.000000 4.468155 5.612145 6.557510 6.500496 5.483843 4.379740 3.942593 6.021817 7.826561 7.723887 5.799250 8.777552 8.818287 7.950997 9.729034 9.790898 8.310173 8.044854 9.313964 7.282288 8.870468 10.035013 9.704213 7.416410 6.829572 8.963044 9.833442 10.901178 8.293752 7.080706 9.762805 10.562958 8.628786 4.597633 2.342054 4.248561 5.642907 5.060906 3.662282 2.914051 1.210672 0.000000 2.807322 3.715575 4.612383 4.738232 4.013621 3.000607 2.552141 4.140952 5.800703 5.991676 4.598741 6.904071 6.816660 6.400804 7.889726 7.751667 6.266689 5.992650 7.342666 5.220022 6.908990 8.106776 7.785462 5.487781 4.741948 7.098078 7.915210 9.026100 6.465472 5.253117 7.981846 8.712411 6.943909 4.326209 2.358939 4.617255 5.157856 5.654108 3.001147 3.645291 1.207360 2.103738 0.000000 5.533521 6.886251 7.674599 7.240128 5.905110 4.919861 5.122987 7.514901 9.090369 8.343552 5.842589 9.605233 9.934702 8.292772 10.473559 11.000179 9.826826 9.917188 10.680938 9.341365 10.864843 11.564981 10.808175 9.754297 8.749042 11.213741 11.645190 12.311159 10.704392 9.519760 12.045052 12.446193 11.176935 3.601220 2.492598 2.505810 4.634775 2.805492 3.587733 1.441327 3.083517 2.807384 4.284628 0.000000 5.581859 6.924663 7.880335 7.637255 6.382042 5.238857 4.972559 7.410339 9.267550 8.844029 6.486584 10.042999 10.228183 8.912870 10.971329 11.267119 9.850569 9.855030 10.658708 9.322229 10.684658 11.430163 10.846422 9.648996 8.844525 10.962256 11.438473 12.156292 10.483185 9.449038 11.724895 12.169592 10.904732 4.218948 2.807856 3.244619 5.257801 3.591607 4.013418 2.096663 3.056972 2.561191 4.232899 1.099665 0.000000 6.353705 7.715596 8.448932 7.920384 6.539701 5.640982 5.976612 8.378866 9.878256 8.957217 6.356436 10.258426 10.669570 8.815655 11.085917 11.748619 10.669797 10.848683 11.469799 10.322787 11.814303 12.385795 11.519860 10.790905 9.705180 12.219633 12.539856 13.088663 11.749072 10.575780 13.050759 13.350334 12.245631 3.904431 3.374500 2.602232 4.821051 2.446303 4.243599 2.076738 4.154755 3.895594 5.346469 1.097168 1.790547 0.000000 5.912311 7.211875 7.928097 7.449470 6.137783 5.255450 5.575521 7.860470 9.317588 8.489970 6.016642 9.746108 10.113544 8.399601 10.580708 11.169596 10.081883 10.072323 11.041243 9.352826 11.049551 11.937390 11.231095 9.671084 8.718158 11.306848 11.938187 12.748052 10.673209 9.316956 12.162441 12.748401 11.080725 4.181156 2.829932 3.199047 5.221960 3.533823 4.013754 2.100810 3.069301 2.589456 4.223556 1.100593 1.781022 1.792081 0.000000 C24H20BN2(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.08119999999985 AuxInfo=1/0/N:44,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,40,39/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNBHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s41;s40;s44;s44;s44;/rC:-1.3122,-.3967,.7401;.0073,-.0386,.6605;.4132,1.1544,-.0029;-.5927,1.9865,-.5739;-1.9536,1.5884,-.4885;-2.3088,.4245,.1522;-1.6132,-1.3086,1.256;.7653,-.6741,1.1213;1.787,1.5455,-.1089;-.2151,3.1912,-1.2265;-2.7209,2.2124,-.9526;1.1055,3.5541,-1.3046;2.1067,2.727,-.7444;-.9924,3.8217,-1.665;1.3926,4.4804,-1.8066;3.1563,3.0186,-.825;2.8718,.6982,.4675;3.2431,-.5416,-.1505;3.5363,1.1178,1.5997;2.6149,-1.0223,-1.3338;4.2825,-1.3231,.4354;4.5721,.3435,2.1741;3.2466,2.0627,2.0654;2.9887,-2.2186,-1.895;1.8244,-.4279,-1.7954;4.6463,-2.5568,-.1715;4.9341,-.8517,1.6078;5.0759,.7026,3.0739;4.0142,-2.9975,-1.3073;2.4917,-2.5723,-2.8007;5.4423,-3.1504,.2852;5.7293,-1.458,2.0489;4.3014,-3.948,-1.7621;-4.6579,.9428,.7065;-4.2294,-1.1734,-.0224;-5.827,.2591,.7218;-4.4296,1.9601,1.0085;-6.8203,.5813,1.021;-3.6734,.0714,.2711;-5.5695,-1.0236,.2937;-3.5796,-2.3921,-.6231;-4.256,-3.3783,-.8118;-2.4097,-2.3757,-.9212;-6.5526,-2.0643,.1264;-6.2733,-2.9547,.7082;-7.5258,-1.6965,.4749;-6.6332,-2.3586,-.931; 0.3536285 0.1029500 0.0893257 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= 1237 1237 1237 1237 1237 MxSgAt= 47 MxSgA2= 47. 1 open 1 0 1 -1060.53115612766 -1060.53168456848 -0.000528440822 -1060.72872826474 -0.197043696261 -1060.79948382552 -0.070755560780 -1060.94804324896 -0.148559423446 -1060.95021272450 -0.002169475531 -1060.95062221240 -0.000409487909 -1060.95074179725 -0.000119584850 -1060.95076601317 -0.000024215917 -1060.95077292323 -0.000006910055 -1060.95077442274 -0.000001499513 -1060.95077491932 -0.000000496584 -1060.95077508447 -0.000000165151 -1060.95077517144 -0.000000086969 -1060.95077521100 -0.000000039562 -1060.95077523721 -0.000000026203 -1060.95077524969 -0.000000012484 -1060.95077525412 -0.000000004427 -1060.95077525542 -0.000000001305 -1060.95077525564 -0.000000000216 -1060.95077526 20 0.7579 1.054907664619e+03 -6.816676918370e+03 2.522985478181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569600898 LenY= 1567981642 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. 0.7579 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 C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H H C H H H 13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 1 13 1 1 1 0.00173 -0.00153 0.00148 -0.00179 0.00527 -0.00783 -0.00021 0.00036 -0.00105 0.00099 -0.00055 -0.00086 0.00090 -0.00015 0.00010 -0.00017 0.00026 -0.00021 -0.00032 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00414 -0.02556 -0.00671 -0.00079 -0.00030 0.02580 0.02851 0.01057 -0.00668 -0.00664 -0.00608 0.00274 0.00008 0.00318 1.94105 -1.71725 1.65900 -2.01230 5.92439 -8.80305 -0.93498 1.59574 -1.18256 1.10824 -2.44004 -0.96466 1.01028 -0.68653 0.43143 -0.76646 0.29104 -0.23743 -0.36338 0.01368 0.00437 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0.002171 -0.53 -0.3193 0.7856 0.824 0.0247 0.566 -0.2002 0.9473 0.25 -0.0101 -0.0046 0.0147 -1.359 -0.614 1.972 -0.485 -0.219 0.704 -0.453 -0.205 0.658 1 C 13 -0.1675 0.5519 0.8169 -0.2196 0.7869 -0.5767 0.9611 0.276 0.0106 -0.0117 0.0038 0.0079 -1.567 0.511 1.056 -0.559 0.182 0.377 -0.523 0.17 0.352 2 C 13 -0.4296 0.8186 -0.3813 0.9006 0.4192 -0.1148 -0.0659 0.3927 0.9173 -0.0083 -0.0057 0.014 -1.116 -0.759 1.875 -0.398 -0.271 0.669 -0.372 -0.253 0.625 3 C 13 -0.1221 0.4756 0.8711 -0.5421 0.7032 -0.46 0.8314 0.5284 -0.172 -0.01 0.0031 0.007 -1.346 0.41 0.936 -0.48 0.146 0.334 -0.449 0.137 0.312 4 C 13 0.7449 -0.4564 0.4866 0.667 0.497 -0.5551 0.0115 0.7381 0.6746 -0.0222 -0.0157 0.0379 -2.977 -2.104 5.081 -1.062 -0.751 1.813 -0.993 -0.702 1.695 5 C 13 -0.0529 0.3118 0.9487 -0.5243 0.7999 -0.2921 0.8499 0.5128 -0.1212 -0.0243 0.0065 0.0178 -3.259 0.875 2.384 -1.163 0.312 0.851 -1.087 0.292 0.795 6 C 13 -0.5088 0.451 0.7333 -0.0587 0.8316 -0.5522 0.8589 0.324 0.3966 -0.005 -0.002 0.007 -2.678 -1.076 3.753 -0.955 -0.384 1.339 -0.893 -0.359 1.252 7 H 1 -0.0626 -0.1847 0.9808 -0.3036 0.9397 0.1576 0.9508 0.2879 0.1149 -0.0012 -0.001 0.0022 -0.651 -0.511 1.161 -0.232 -0.182 0.414 -0.217 -0.17 0.387 8 H 1 -0.0983 0.465 0.8798 -0.4291 0.7779 -0.4591 0.8979 0.4227 -0.1231 -0.0092 0.0037 0.0054 -1.228 0.497 0.731 -0.438 0.177 0.261 -0.41 0.166 0.244 9 C 13 0.7736 -0.5236 0.357 0.6214 0.7371 -0.2654 -0.1242 0.4271 0.8956 -0.0063 -0.0045 0.0108 -0.841 -0.608 1.449 -0.3 -0.217 0.517 -0.28 -0.203 0.483 10 C 13 -0.3374 0.282 0.8981 0.9408 0.0688 0.3318 0.0318 0.9569 -0.2885 -0.0025 -9.0E-4 0.0034 -1.316 -0.484 1.8 -0.47 -0.173 0.642 -0.439 -0.161 0.6 11 H 1 -0.0744 0.4883 0.8695 -0.4406 0.7661 -0.468 0.8946 0.4179 -0.1581 -0.0075 0.0032 0.0044 -1.009 0.424 0.585 -0.36 0.151 0.209 -0.337 0.141 0.195 12 C 13 -0.3878 0.7782 -0.494 0.9195 0.3637 -0.149 -0.0637 0.5121 0.8566 -0.0071 -0.0055 0.0126 -0.949 -0.742 1.691 -0.339 -0.265 0.603 -0.317 -0.247 0.564 13 C 13 -0.324 0.4163 0.8495 0.9354 0.0063 0.3536 0.1419 0.9092 -0.3915 -7.0E-4 -2.0E-4 9.0E-4 -0.357 -0.104 0.461 -0.127 -0.037 0.165 -0.119 -0.035 0.154 14 H 1 -0.0895 0.3014 0.9493 -0.2954 0.9022 -0.3143 0.9512 0.3085 -0.0083 -4.0E-4 -1.0E-4 5.0E-4 -0.229 -0.059 0.287 -0.082 -0.021 0.103 -0.076 -0.02 0.096 15 H 1 -0.2986 0.8005 -0.5197 -0.1254 0.5069 0.8529 0.9461 0.3198 -0.051 -0.0011 -1.0E-4 0.0012 -0.577 -0.076 0.653 -0.206 -0.027 0.233 -0.193 -0.025 0.218 16 H 1 -0.1521 0.7313 0.6649 0.2887 -0.6105 0.7375 0.9453 0.3041 -0.1183 -6.0E-4 -3.0E-4 8.0E-4 -0.078 -0.036 0.114 -0.028 -0.013 0.041 -0.026 -0.012 0.038 17 C 13 0.0098 0.9877 -0.1558 -0.0767 0.1561 0.9848 0.997 0.0023 0.0773 -6.0E-4 -2.0E-4 8.0E-4 -0.08 -0.026 0.106 -0.028 -0.009 0.038 -0.027 -0.009 0.035 18 C 13 -0.4599 -0.3496 0.8163 -0.3107 0.9245 0.2208 0.8318 0.1521 0.5338 -2.0E-4 0.0 2.0E-4 -0.032 0.001 0.031 -0.011 0.0 0.011 -0.011 0.0 0.01 19 C 13 0.1623 0.2707 0.9489 -0.1442 0.9578 -0.2486 0.9762 0.0965 -0.1944 -5.0E-4 -4.0E-4 9.0E-4 -0.07 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2.67343 2.67857 2.68148 2.69706 2.70634 2.71456 2.71844 2.72706 2.74141 2.75503 2.75811 2.76437 2.76634 2.77947 2.78004 2.78782 2.79078 2.79808 2.80163 2.80705 2.80948 2.81596 2.82042 2.82747 2.82912 2.83071 2.83476 2.84020 2.84293 2.85192 2.85957 2.86227 2.86934 2.88058 2.88984 2.89757 2.90100 2.90846 2.91442 2.92123 2.93075 2.94288 2.94494 2.95192 2.96075 2.96169 2.96986 2.97434 2.97597 2.98345 2.99078 2.99568 2.99952 3.00768 3.00884 3.01563 3.02019 3.02349 3.02489 3.03500 3.03726 3.04512 3.04717 3.05290 3.05590 3.06021 3.06337 3.06878 3.06985 3.07240 3.07877 3.08347 3.08651 3.08980 3.09598 3.09752 3.10308 3.10750 3.11027 3.11319 3.11566 3.12142 3.12313 3.12703 3.13643 3.14028 3.14655 3.15083 3.15267 3.15336 3.16259 3.16378 3.16932 3.17487 3.18004 3.18227 3.18595 3.19709 3.20278 3.20424 3.21451 3.22177 3.22763 3.23243 3.23616 3.23925 3.24522 3.24927 3.25506 3.26029 3.26152 3.26533 3.26853 3.27157 3.27968 3.28341 3.28462 3.29351 3.29588 3.30463 3.30671 3.30905 3.31072 3.32085 3.32496 3.32580 3.33079 3.34002 3.35046 3.35081 3.35469 3.36114 3.36265 3.36945 3.37399 3.37750 3.38026 3.39032 3.39431 3.39862 3.40411 3.40896 3.41470 3.41922 3.42609 3.43025 3.43321 3.43611 3.43787 3.44627 3.44723 3.45350 3.46221 3.46780 3.47155 3.47571 3.47875 3.48438 3.48948 3.49430 3.50395 3.50487 3.50738 3.51477 3.51920 3.52377 3.52557 3.53390 3.53717 3.54073 3.54641 3.55064 3.55137 3.55550 3.56211 3.56759 3.56902 3.57587 3.58019 3.58362 3.58877 3.59705 3.60047 3.60470 3.60613 3.60909 3.61847 3.62110 3.62673 3.63587 3.63950 3.64370 3.65177 3.65334 3.65652 3.66296 3.66694 3.67453 3.68152 3.69261 3.69455 3.70093 3.70233 3.71176 3.71365 3.72051 3.72359 3.73512 3.74082 3.74523 3.74771 3.75120 3.76909 3.77417 3.78103 3.79180 3.79762 3.79898 3.80267 3.80862 3.81359 3.81637 3.81915 3.82096 3.82605 3.83391 3.83618 3.84041 3.84788 3.85214 3.85682 3.86001 3.86932 3.87456 3.87734 3.88240 3.89047 3.89097 3.90261 3.91137 3.91688 3.92871 3.93206 3.93370 3.94329 3.94717 3.94850 3.95064 3.95996 3.96792 3.97390 3.97461 3.97663 3.98134 3.99121 3.99800 4.00388 4.00877 4.01634 4.02502 4.02899 4.03544 4.04193 4.04474 4.05309 4.06130 4.07057 4.07292 4.07935 4.08238 4.09028 4.09117 4.09926 4.10672 4.10998 4.11600 4.12089 4.12920 4.13465 4.13773 4.14217 4.14834 4.15271 4.16198 4.17192 4.17654 4.18144 4.19100 4.19400 4.19881 4.20231 4.21220 4.21406 4.22139 4.22587 4.23379 4.23647 4.24128 4.24937 4.25164 4.25387 4.25614 4.26149 4.26876 4.27319 4.27988 4.28332 4.28673 4.28860 4.29683 4.30596 4.31298 4.31745 4.32270 4.33001 4.33658 4.34470 4.35212 4.35890 4.36177 4.36527 4.36745 4.36788 4.38062 4.38328 4.39305 4.39433 4.40071 4.40672 4.41342 4.41794 4.42453 4.43201 4.44079 4.44286 4.44966 4.45739 4.46480 4.47081 4.48309 4.49093 4.49762 4.50155 4.50767 4.51065 4.51447 4.52701 4.53360 4.54816 4.55480 4.56219 4.56851 4.57778 4.57918 4.58948 4.59780 4.60541 4.61329 4.63264 4.63787 4.65029 4.66785 4.67590 4.68466 4.69210 4.69666 4.70766 4.72205 4.72423 4.73222 4.73921 4.74456 4.75204 4.75772 4.77031 4.77405 4.77930 4.78889 4.79173 4.79907 4.80918 4.81598 4.82634 4.82851 4.84043 4.84775 4.84973 4.86015 4.86988 4.87543 4.88324 4.90104 4.90779 4.91506 4.92111 4.93130 4.94131 4.94957 4.95827 4.96488 4.96969 4.98285 4.99197 5.00420 5.01867 5.02398 5.03126 5.04834 5.05139 5.05831 5.06723 5.07241 5.07938 5.10409 5.10876 5.11215 5.11909 5.12490 5.14310 5.15339 5.16692 5.17389 5.18087 5.19684 5.20203 5.22379 5.23674 5.25178 5.26134 5.26677 5.27362 5.28401 5.29275 5.29386 5.30281 5.31114 5.32356 5.33104 5.33231 5.35398 5.35657 5.36680 5.38024 5.38448 5.39012 5.39420 5.40819 5.41139 5.42695 5.43072 5.43955 5.44569 5.44904 5.46143 5.47313 5.48492 5.48893 5.49295 5.51062 5.51710 5.52937 5.54463 5.55807 5.57852 5.58205 5.59470 5.60085 5.64875 5.65176 5.66398 5.67913 5.68940 5.70115 5.70923 5.72163 5.74048 5.74659 5.75680 5.76280 5.77442 5.80152 5.82413 5.86504 5.91171 5.94929 5.96126 5.98274 5.98883 6.02934 6.06284 6.07045 6.09765 6.10375 6.13355 6.15127 6.18947 6.19811 6.21450 6.23604 6.26959 6.28812 6.44342 6.47216 6.49473 6.71081 6.84640 6.87618 15.93637 22.74300 22.81955 22.93326 23.13357 23.16088 23.22229 23.23028 23.24527 23.27549 23.28858 23.30588 23.35324 23.36160 23.39903 23.43112 23.43765 23.48531 23.54948 23.69919 23.79355 23.83175 23.86432 24.27728 24.43636 33.23717 33.41861 2-A. -2.0423 2.6254 1.4790 3.6402 -121.7952 -153.1105 -156.8023 -9.5679 -2.5172 -3.0744 22.1075 -9.2078 -12.8997 -9.5679 -2.5172 -3.0744 -239.7532 44.5788 8.1531 30.6047 -19.6273 72.3014 18.3780 5.5446 -12.0356 13.1929 -10512.1691 -3212.9993 -1148.3874 -16.0555 -46.0647 -172.7618 -73.0023 29.8013 21.2514 -2430.6628 -2250.0340 -689.2224 -23.7566 -77.0169 -25.8996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 NSF 2025-07-16T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1060.9507753 S2=0.757896 S2-1=0. S2A=0.75005 RMSD=9.407e-09 Dipole=-0.8034981,1.0329062,0.581896 Quadrupole=16.4363525,-6.8457779,-9.5905745,-7.11353,-1.8714518,-2.2857347 PG=C01 [X(C24H20B1N2)] 0 -1.312151 -0.396706 0.740138 0 0.007267 -0.038644 0.660541 0 0.413217 1.154417 -0.002869 0 -0.592705 1.986467 -0.573878 0 -1.953645 1.588354 -0.488474 0 -2.308767 0.424528 0.152166 0 -1.613187 -1.308579 1.256037 0 0.765278 -0.674106 1.121252 0 1.786976 1.54553 -0.108917 0 -0.215067 3.19118 -1.226547 0 -2.720906 2.212364 -0.952551 0 1.105519 3.554056 -1.304606 0 2.106704 2.726982 -0.744434 0 -0.992393 3.821708 -1.664993 0 1.392593 4.480385 -1.806589 0 3.156332 3.018555 -0.824977 0 2.871762 0.698223 0.467473 0 3.243076 -0.541619 -0.150487 0 3.536299 1.117807 1.599749 0 2.614896 -1.022328 -1.333818 0 4.282518 -1.323067 0.43537 0 4.572077 0.343473 2.174072 0 3.246616 2.062724 2.065408 0 2.988684 -2.218607 -1.895022 0 1.82444 -0.427948 -1.795351 0 4.646349 -2.556815 -0.171508 0 4.934149 -0.851703 1.60781 0 5.075858 0.702585 3.073937 0 4.014202 -2.997477 -1.307344 0 2.491709 -2.572284 -2.800708 0 5.442321 -3.150443 0.285209 0 5.729264 -1.457974 2.048854 0 4.30139 -3.947958 -1.762062 0 -4.657913 0.942788 0.706452 0 -4.2294 -1.173436 -0.022374 0 -5.826953 0.259091 0.72177 0 -4.429622 1.960135 1.008537 0 -6.82029 0.581254 1.020997 0 -3.67342 0.071407 0.271087 0 -5.569489 -1.023646 0.293671 0 -3.579586 -2.392053 -0.623101 0 -4.255974 -3.378259 -0.811846 0 -2.409708 -2.375728 -0.921156 0 -6.552608 -2.064284 0.126423 0 -6.273305 -2.954651 0.70823 0 -7.525814 -1.696548 0.474874 0 -6.633218 -2.358558 -0.931031