Gaussian 16 16-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 75 76 945 (5D, 7F) def2TZVPP 120 C1[X(C16H21BN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 261.00169999999986 0 2 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.4904,1.1473,-.6018;.575,2.0433,-1.1349;.1349,2.8253,-1.7647;-2.2363,.0842,-.0925;-1.7096,.9643,-.9897;-1.4049,-1.231,2.0612;-.3972,-1.3841,2.7167;-2.4088,-1.8298,2.3532;-1.332,-.288,.8851;-.2067,.442,.5222;1.2987,1.4685,-1.7453;1.1946,2.6651,-.0356;2.0379,-.5662,.3959;3.2481,.0279,.0408;4.2256,-.717,-.6168;3.9694,-2.0557,-.9139;2.7526,-2.645,-.5573;1.7748,-1.9024,.1034;1.1235,.4256,1.0829;1.8377,1.8141,.8875;3.2871,1.4709,.4696;5.1762,-.2596,-.9018;4.7254,-2.6489,-1.4331;2.5668,-3.6937,-.7981;.8193,-2.3512,.3858;3.9756,1.606,1.3196;1.0284,.1961,2.154;-3.6363,-.3731,-.2495;-3.6444,-1.8927,-.4623;-3.214,-2.423,.3963;-4.678,-2.2419,-.6025;-3.066,-2.1541,-1.3611;-4.245,.3103,-1.4763;-5.2838,-.0345,-1.5823;-4.246,1.4032,-1.3712;-3.6957,.06,-2.3933;-4.4356,.025,.998;-5.4823,-.2934,.8843;-4.0292,-.4407,1.9044;-4.4182,1.1173,1.1286;3.6213,2.1567,-.3236;1.8196,2.3757,1.83; /usr/local/CompChem/Gaussian/g16/g16 Output=e9_NBO.log chk=e9_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 12 12 1 14 14 11 1 1 12 14 1 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 2 3 1 1 0 2 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1071 A 945 A 1428 1071 1719.5910373679 42 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 -0.0383901567 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 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.4904,1.1473,-.6018;.5751,2.0433,-1.1349;.1349,2.8253,-1.7647;-2.2363,.0842,-.0925;-1.7096,.9643,-.9897;-1.4049,-1.231,2.0612;-.3972,-1.3841,2.7167;-2.4088,-1.8298,2.3532;-1.332,-.288,.8851;-.2066,.442,.5222;1.2987,1.4684,-1.7453;1.1946,2.6651,-.0356;2.0379,-.5662,.3959;3.2481,.0279,.0408;4.2256,-.7171,-.6168;3.9694,-2.0557,-.9139;2.7526,-2.645,-.5573;1.7748,-1.9024,.1034;1.1235,.4256,1.0829;1.8376,1.8141,.8875;3.2871,1.4709,.4696;5.1762,-.2596,-.9018;4.7254,-2.6489,-1.4331;2.5668,-3.6937,-.798;.8193,-2.3512,.3858;3.9755,1.606,1.3196;1.0284,.1961,2.154;-3.6363,-.3731,-.2495;-3.6445,-1.8927,-.4624;-3.214,-2.423,.3963;-4.678,-2.2419,-.6025;-3.066,-2.1541,-1.3611;-4.245,.3103,-1.4762;-5.2838,-.0345,-1.5823;-4.246,1.4032,-1.3712;-3.6957,.06,-2.3933;-4.4356,.025,.998;-5.4823,-.2934,.8843;-4.0292,-.4407,1.9044;-4.4182,1.1173,1.1286;3.6213,2.1567,-.3236;1.8196,2.3757,1.83; 0.000000 1.490690 0.000000 2.135240 1.096337 0.000000 2.106624 3.581680 3.991606 0.000000 1.292478 2.530821 2.732498 1.362675 0.000000 3.685625 4.985553 5.784636 2.656956 3.770915 0.000000 4.174789 5.246607 6.171328 3.664678 4.579791 1.211820 0.000000 4.612510 6.005905 6.715494 3.110379 4.412526 1.204908 2.092239 0.000000 2.231347 3.626518 4.343458 1.382741 2.285898 1.509265 2.330282 2.385843 0.000000 1.356942 2.433350 3.320690 2.150679 2.194869 2.569621 2.861233 3.655544 1.389538 0.000000 2.147420 1.107550 1.787679 4.140550 3.142454 5.393077 5.560789 6.435943 4.113877 2.908800 0.000000 2.337430 1.406718 2.034251 4.293681 3.498220 5.131626 5.148337 6.236639 3.994006 2.686483 2.089434 0.000000 3.213018 3.360444 4.448800 4.350940 4.278562 3.881739 3.461950 5.020074 3.416547 2.463815 3.044796 3.367326 0.000000 3.955006 3.548124 4.558198 5.486349 5.149538 5.226557 4.737362 6.387412 4.667938 3.512620 3.010898 3.343293 1.394141 0.000000 5.071161 4.605943 5.531727 6.532542 6.180075 6.256069 5.738306 7.353577 5.772934 4.720788 3.823218 4.578658 2.415461 1.393920 0.000000 5.499618 5.326527 6.265069 6.615522 6.432520 6.197922 5.718394 7.169845 5.870747 5.073459 4.499259 5.545878 2.768522 2.402718 1.394913 0.000000 4.990000 5.201467 6.183393 5.705638 5.755472 5.112792 4.714938 5.981289 4.931509 4.410416 4.521673 5.558485 2.395960 2.783443 2.426968 1.398224 0.000000 3.863733 4.305919 5.341352 4.480379 4.642575 3.793907 3.437382 4.750686 3.587346 3.097948 3.873857 4.606308 1.392894 2.429142 2.816122 2.423828 1.394345 0.000000 2.442050 2.799340 3.852896 3.575833 3.551384 3.177087 2.873464 4.379243 2.564698 1.443598 3.019424 2.504333 1.513900 2.399613 3.717269 4.271218 3.843551 2.608287 0.000000 2.842941 2.395138 3.309973 4.533230 4.102318 4.600422 4.309166 5.784361 3.803313 2.489050 2.709519 1.410652 2.438786 2.428325 3.791075 4.771225 4.775772 3.798820 1.573564 0.000000 3.939779 3.202676 4.094217 5.722513 5.230036 5.643395 5.174427 6.847353 4.960050 3.642500 2.976464 2.461721 2.390733 1.505805 2.616870 3.849140 4.275537 3.714848 2.479924 1.547080 0.000000 5.846252 5.150501 5.972864 7.464458 6.994247 7.282350 6.739473 8.401916 6.749019 5.611988 4.328090 5.015658 3.409766 2.165292 1.092688 2.163857 3.417931 3.908798 4.564271 4.318255 2.905762 0.000000 6.504348 6.271462 7.151905 7.598251 7.393357 7.197315 6.712872 8.118156 6.902178 6.140204 5.365876 6.531358 3.860784 3.394164 2.155972 1.092286 2.158481 3.409501 5.362566 5.800266 4.760406 2.488851 0.000000 5.728893 6.082272 7.024716 6.151509 6.326286 5.478581 5.145276 6.177493 5.443590 5.151618 5.399403 6.549766 3.389200 3.875378 3.412504 2.159628 1.091972 2.156144 4.752929 5.805956 5.366451 4.314260 2.480842 0.000000 3.863865 4.656532 5.647031 3.936554 4.390823 3.001430 2.801508 3.816136 3.022223 2.978701 4.400083 5.047946 2.161325 3.417366 3.908836 3.420530 2.171093 1.092764 2.879082 4.317217 4.550311 5.001515 4.319175 2.501588 0.000000 4.883311 4.216544 5.074461 6.549607 6.169747 6.127566 5.478441 7.323468 5.652054 4.413804 4.071640 3.269891 3.053889 2.157522 3.034619 4.289110 4.805111 4.316411 3.095727 2.191046 1.102202 3.139507 5.122912 5.878461 5.147178 0.000000 3.287189 3.799252 4.802839 3.964513 4.239011 2.822343 2.201304 3.994765 2.723169 2.061178 4.110501 3.304299 2.165900 3.069358 4.328224 4.809557 4.288991 3.027433 1.099496 2.208384 3.092628 5.171974 5.884669 5.119745 3.107828 3.371927 0.000000 3.511752 4.935393 5.171818 1.481112 2.459350 3.324887 4.506948 3.225352 2.569923 3.608652 5.475623 5.710877 5.714062 6.902186 7.878030 7.817887 6.787833 5.634083 5.006900 6.003392 7.200756 8.837286 8.746356 7.057361 4.916142 8.019931 5.278256 0.000000 4.382820 5.809350 6.183827 2.455164 3.490565 3.438318 4.572736 3.075369 3.120620 4.270656 6.113739 6.661265 5.897917 7.172823 7.958924 7.628990 6.441868 5.448674 5.522305 6.753959 7.760716 8.981278 8.459858 6.475830 4.566644 8.572097 5.748340 1.534476 0.000000 4.600121 6.053852 6.590158 2.735108 3.956984 2.732362 3.794483 2.197600 2.887773 4.155476 6.331985 6.746215 5.570488 6.920428 7.699684 7.311176 6.046448 5.024409 5.234496 6.611614 7.578398 8.761297 8.150625 6.038164 4.033924 8.293070 5.286452 2.190333 1.097170 0.000000 5.387241 6.800031 7.084598 3.410634 4.386409 4.339394 5.484327 3.748941 4.150448 5.334848 7.126919 7.673804 6.993402 8.269739 9.033259 8.655003 7.441672 6.500099 6.604024 7.818204 8.853043 10.055994 9.448794 7.391431 5.586422 9.663544 6.789983 2.168423 1.099872 1.781438 0.000000 4.255546 5.561183 5.933288 2.703333 3.420866 3.914574 4.933992 3.785888 3.396278 4.296792 5.685161 6.567719 5.626576 6.826026 7.469081 7.050296 5.894359 5.063702 5.493659 6.696932 7.540157 8.469553 7.807446 5.866514 4.264460 8.420709 5.885838 2.175550 1.100337 1.784026 1.783748 0.000000 3.944893 5.133448 5.058855 2.449607 2.663162 4.791181 5.937786 4.755638 3.797276 4.507676 5.669715 6.099953 6.614206 7.650324 8.575867 8.566813 7.651456 6.605190 5.948370 6.696780 7.865449 9.455813 9.446004 7.930512 6.016405 8.779103 6.403103 1.530467 2.498392 3.469920 2.732176 2.734383 0.000000 5.033346 6.232413 6.129763 3.394197 3.758092 5.454619 6.646934 5.193910 4.665719 5.516620 6.753801 7.186748 7.602821 8.685118 9.582638 9.494907 8.511701 7.493563 6.954728 7.760911 8.940703 10.484447 10.346080 8.696950 6.818165 9.841106 7.338677 2.145952 2.719320 3.728789 2.489937 3.075779 1.099648 0.000000 3.842204 4.869135 4.622800 2.722811 2.602229 5.176141 6.268440 5.262940 4.054932 4.563501 5.557703 5.742546 6.818283 7.749020 8.765493 8.925600 8.125968 7.025038 5.984167 6.502444 7.755082 9.579289 9.844307 8.527724 6.545174 8.653103 6.457817 2.187459 3.471418 4.339201 3.750199 3.747947 1.097885 1.785577 0.000000 3.829628 4.874085 4.766159 2.724743 2.594728 5.172750 6.251242 5.268443 4.056613 4.562866 5.229521 6.021688 6.406743 7.358190 8.155251 8.088219 7.229757 6.325414 5.953391 6.667750 7.677677 9.002073 8.898103 7.473625 5.824280 8.661678 6.558464 2.187867 2.746677 3.765527 3.077427 2.522778 1.097858 1.785604 1.775280 0.000000 4.402733 5.807732 6.030305 2.455544 3.502048 3.448693 4.609592 3.063464 3.121460 4.276055 6.518565 6.303835 6.528324 7.743146 8.841735 8.867344 7.824273 6.563866 5.574199 6.524349 7.874688 9.801884 9.848132 8.129555 5.799580 8.564519 5.587565 1.534246 2.537012 2.801284 2.785534 3.491466 2.497973 2.716835 2.747465 3.471289 0.000000 5.403982 6.799138 6.949578 3.410685 4.396176 4.346183 5.514073 3.736860 4.150295 5.338911 7.483316 7.360691 7.540952 8.776906 9.832409 9.781276 8.684561 7.474153 6.647741 7.617256 8.954697 10.807085 10.729208 8.898337 6.647711 9.656466 6.651311 2.167849 2.783673 3.149318 2.579527 3.787174 2.732700 2.488137 3.081233 3.749573 1.099882 0.000000 4.618009 6.050340 6.439659 2.734483 3.966095 2.745275 3.839473 2.181025 2.887487 4.159528 6.734344 6.379524 6.253128 7.526768 8.635727 8.633033 7.544029 6.250310 5.289232 6.366984 7.696871 9.625307 9.625969 7.835394 5.428069 8.282965 5.103650 2.190493 2.803159 2.620734 3.154240 3.811436 3.469733 3.727710 3.765119 4.339552 1.097021 1.781411 0.000000 4.292223 5.559992 5.658589 2.705354 3.441926 3.932523 4.994781 3.771343 3.399881 4.308281 6.408228 5.937603 6.712147 7.819391 9.007104 9.197401 8.271536 6.965826 5.584924 6.299183 7.741561 9.903055 10.215348 8.697652 6.325620 8.410172 5.618344 2.175287 3.491412 3.810517 3.787885 4.327755 2.732446 3.069964 2.521937 3.747448 1.100195 1.783790 1.783415 0.000000 4.242920 3.154507 3.831307 6.217770 5.503136 6.513505 6.158634 7.708414 5.654395 4.278895 2.808851 2.496082 3.230916 2.191718 2.951178 4.267710 4.885181 4.479731 3.348717 2.183014 1.100471 2.930877 5.054076 5.963585 5.354939 1.768841 4.087248 7.686239 8.319153 8.259137 9.396994 8.023705 8.161884 9.256687 7.972501 7.887926 8.438323 9.504586 8.380999 8.235507 0.000000 3.571937 3.232661 3.995279 5.039586 4.732656 4.843408 4.453794 5.986613 4.233257 3.091193 3.725238 1.988748 3.280162 3.279373 4.619691 5.638108 5.637141 4.613618 2.201279 1.097327 2.196224 5.066985 6.658770 6.656099 5.042823 2.345474 2.341342 6.453456 7.302747 7.100712 8.334111 7.387276 7.209442 8.240791 6.927147 7.322418 6.733917 7.831686 6.492020 6.402024 2.816441 0.000000 C16H21BN3O(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 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:.4904,-1.1473,-.6018;-.5751,-2.0433,-1.1349;-.1349,-2.8253,-1.7647;2.2363,-.0842,-.0925;1.7096,-.9643,-.9897;1.4049,1.231,2.0612;.3972,1.3841,2.7167;2.4088,1.8298,2.3532;1.332,.288,.8851;.2066,-.442,.5222;-1.2987,-1.4684,-1.7453;-1.1946,-2.6651,-.0356;-2.0379,.5662,.3959;-3.2481,-.0279,.0408;-4.2256,.7171,-.6168;-3.9694,2.0557,-.9139;-2.7526,2.645,-.5573;-1.7748,1.9024,.1034;-1.1235,-.4256,1.0829;-1.8376,-1.8141,.8875;-3.2871,-1.4709,.4696;-5.1762,.2596,-.9018;-4.7254,2.6489,-1.4331;-2.5668,3.6937,-.798;-.8193,2.3512,.3858;-3.9755,-1.606,1.3196;-1.0284,-.1961,2.154;3.6363,.3731,-.2495;3.6445,1.8927,-.4624;3.214,2.423,.3963;4.678,2.2419,-.6025;3.066,2.1541,-1.3611;4.245,-.3103,-1.4762;5.2838,.0345,-1.5823;4.246,-1.4032,-1.3712;3.6957,-.06,-2.3933;4.4356,-.025,.998;5.4823,.2934,.8843;4.0292,.4407,1.9044;4.4182,-1.1173,1.1286;-3.6213,-2.1567,-.3236;-1.8196,-2.3757,1.83; 0.6154035 0.2153218 0.1869765 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= 1054 1054 1054 1054 1054 MxSgAt= 42 MxSgA2= 42. 1 open 1 0 1 -886.207954950106 -886.427227261792 -0.219272311686 -886.565795339842 -0.138568078050 -886.675472645733 -0.109677305891 -886.680843232353 -0.005370586620 -886.681287823223 -0.000444590870 -886.681411623366 -0.000123800142 -886.681413629957 -0.000002006591 -886.681419547618 -0.000005917661 -886.681428210235 -0.000008662617 -886.681439823609 -0.000011613374 -886.681489629817 -0.000049806209 -886.681544773650 -0.000055143832 -886.681495261308 0.000049512341 -886.681475825707 0.000019435602 -886.681236552213 0.000239273494 -886.681305158184 -0.000068605972 -886.681305389948 -0.000000231763 -886.681305404940 -0.000000014993 -886.681305412246 -0.000000007306 -886.681305415695 -0.000000003449 -886.681305417122 -0.000000001427 -886.681305417384 -0.000000000262 -886.681305417465 -0.000000000081 -886.681305417 24 0.7582 8.817868991288e+02 -5.499009699375e+03 2.010988847617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570546904 LenY= 1569398792 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. 0.7582 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 C C H N N B H H C N H O C C C C C C C C C H H H H H H C C H H H C H H H C H H H H H 13 13 1 14 14 11 1 1 13 14 1 17 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.00642 -0.00008 -0.00027 0.03789 0.00508 0.01120 -0.00721 -0.00725 -0.02764 0.02204 -0.00034 -0.00140 0.00669 0.00019 -0.00008 0.00025 0.00094 0.00556 -0.00428 0.00128 -0.00020 0.00005 -0.00000 0.00001 0.00007 0.00000 0.00091 -0.00648 0.00236 -0.00020 -0.00025 -0.00021 0.00002 -0.00015 0.00001 0.00000 0.00244 -0.00024 -0.00020 -0.00020 0.00006 -0.00005 -7.21876 -0.08642 -1.20273 12.24149 1.64156 16.06250 -32.24996 -32.38590 -31.07479 7.12254 -1.53321 0.84987 7.51936 0.21899 -0.08496 0.28252 1.06201 6.25497 -4.80832 1.44267 -0.22081 0.22728 -0.00480 0.03832 0.32766 0.02148 4.08720 -7.28806 2.65590 -0.91266 -1.13969 -0.93937 0.01709 -0.65648 0.05406 0.00488 2.73868 -1.07148 -0.90344 -0.88405 0.25674 -0.21526 -2.57583 -0.03084 -0.42916 4.36807 0.58575 5.73150 -11.50759 -11.55609 -11.08826 2.54150 -0.54709 0.30326 2.68309 0.07814 -0.03032 0.10081 0.37895 2.23193 -1.71573 0.51478 -0.07879 0.08110 -0.00171 0.01367 0.11692 0.00766 1.45841 -2.60056 0.94769 -0.32566 -0.40667 -0.33519 0.00610 -0.23425 0.01929 0.00174 0.97723 -0.38233 -0.32237 -0.31545 0.09161 -0.07681 -2.40792 -0.02883 -0.40119 4.08332 0.54757 5.35787 -10.75743 -10.80277 -10.36543 2.37582 -0.51142 0.28349 2.50819 0.07305 -0.02834 0.09424 0.35425 2.08643 -1.60388 0.48122 -0.07366 0.07581 -0.00160 0.01278 0.10929 0.00716 1.36334 -2.43104 0.88591 -0.30443 -0.38016 -0.31334 0.00570 -0.21898 0.01803 0.00163 0.91353 -0.35741 -0.30136 -0.29489 0.08564 -0.07180 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 0.012018 -0.000221 -0.000415 -0.212640 -0.053429 -0.108876 0.004930 0.006387 -0.059788 -0.138095 0.000556 -0.004657 0.007074 0.000403 0.001549 0.001208 0.002514 0.004447 0.006928 0.002175 0.001531 0.000698 0.000555 0.000533 0.006956 0.001115 0.005930 0.005336 -0.006964 0.002765 0.002488 -0.001568 0.002453 0.001606 0.001525 -0.000063 -0.000849 0.004184 0.008883 0.002807 0.000806 0.000817 -0.016172 0.000334 0.000692 0.225849 0.059367 0.098593 -0.008120 0.004451 0.055631 0.137100 -0.000984 0.001851 -0.002932 -0.001409 -0.000008 -0.001822 -0.000142 -0.004554 -0.002332 0.001265 -0.000512 -0.000366 -0.000388 -0.000000 -0.002783 -0.000390 -0.003537 -0.003244 0.014916 -0.001077 -0.000576 0.000218 -0.002682 -0.001402 -0.001131 -0.002208 -0.012035 -0.002627 -0.005884 -0.000534 -0.000227 0.000399 0.004154 -0.000114 -0.000277 -0.013209 -0.005939 0.010283 0.003190 -0.010838 0.004157 0.000995 0.000428 0.002806 -0.004142 0.001006 -0.001541 0.000614 -0.002373 0.000107 -0.004596 -0.003440 -0.001019 -0.000332 -0.000167 -0.000532 -0.004173 -0.000725 -0.002393 -0.002092 -0.007952 -0.001688 -0.001912 0.001350 0.000230 -0.000204 -0.000393 0.002271 0.012884 -0.001558 -0.003000 -0.002273 -0.000579 -0.001216 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 0.012979 0.001918 0.001453 -0.211952 -0.051780 -0.090034 -0.012535 0.015107 -0.048684 -0.109948 0.001221 -0.000976 -0.004017 0.000882 -0.000016 -0.000681 -0.001943 0.001369 0.001693 0.004975 0.000899 0.000026 -0.000444 -0.001088 -0.003635 0.000717 0.003061 0.001232 -0.000359 0.005243 0.002281 0.001678 -0.000707 -0.000223 -0.002177 -0.000044 -0.000874 0.000446 -0.001606 -0.003374 0.000799 0.002279 -0.007389 0.001016 0.001028 0.150964 0.034674 0.071156 -0.019196 0.017006 0.030907 0.088119 0.001643 0.001501 0.007283 0.001283 0.001397 -0.001188 0.002318 0.007012 -0.001122 -0.000127 0.000415 0.000384 0.000474 0.000850 0.005359 -0.000094 -0.003338 -0.003462 -0.005118 -0.006245 -0.002031 -0.002029 -0.003964 -0.001932 -0.002590 -0.003294 0.005873 -0.000181 -0.000132 0.001030 0.000423 -0.000556 0.022347 0.002338 0.001680 -0.381751 -0.099220 -0.181593 -0.006583 -0.003139 -0.087352 -0.238506 0.001439 -0.001332 -0.003203 0.002579 -0.000675 0.000228 -0.001423 0.002813 0.001174 -0.000297 0.000011 -0.000025 -0.000228 -0.000613 -0.001684 -0.000046 -0.000547 -0.000269 0.006560 -0.001271 -0.000461 -0.003180 0.000974 0.000179 0.001705 0.000383 0.002006 0.000121 0.001433 -0.000580 0.000242 -0.000647 -0.3009 0.8043 -0.5124 0.8944 0.0516 -0.4442 0.3309 0.592 0.7349 -0.0353 0.0164 0.0188 -4.732 2.206 2.526 -1.689 0.787 0.901 -1.578 0.736 0.843 1 C 13 -0.3693 0.7329 -0.5714 0.7932 -0.0718 -0.6047 0.4842 0.6766 0.5548 -0.0025 -0.0012 0.0036 -0.329 -0.157 0.486 -0.118 -0.056 0.174 -0.11 -0.052 0.162 2 C 13 0.2161 -0.6709 0.7094 0.8547 -0.2213 -0.4696 0.472 0.7078 0.5256 -0.0016 -0.0014 0.0029 -0.828 -0.724 1.552 -0.296 -0.258 0.554 -0.276 -0.241 0.518 3 H 1 0.7967 0.5311 0.2883 -0.5198 0.3591 0.7751 -0.3082 0.7674 -0.5622 -0.2993 -0.2913 0.5906 -11.544 -11.236 22.779 -4.119 -4.009 8.128 -3.851 -3.748 7.598 4 N 14 0.3235 0.6297 0.7063 0.8999 0.026 -0.4353 -0.2925 0.7764 -0.5583 -0.0785 -0.0717 0.1502 -3.028 -2.765 5.793 -1.081 -0.987 2.067 -1.01 -0.922 1.932 5 N 14 0.9579 0.2078 -0.1983 0.0263 0.6241 0.7809 -0.286 0.7532 -0.5923 -0.1431 -0.1324 0.2756 -24.507 -22.675 47.183 -8.745 -8.091 16.836 -8.175 -7.564 15.738 6 B 11 0.5841 0.6157 0.529 -0.3091 0.7713 -0.5564 0.7505 -0.1615 -0.6408 -0.0257 0.0017 0.024 -13.695 0.882 12.813 -4.887 0.315 4.572 -4.568 0.294 4.274 7 H 1 -0.5673 0.3642 0.7386 -0.2806 0.7577 -0.5892 0.7742 0.5415 0.3277 -0.0254 0.0013 0.0242 -13.578 0.692 12.886 -4.845 0.247 4.598 -4.529 0.231 4.298 8 H 1 0.9302 0.365 0.0383 -0.2376 0.5196 0.8207 -0.2797 0.7726 -0.57 -0.0776 -0.0601 0.1377 -10.415 -8.063 18.479 -3.716 -2.877 6.594 -3.474 -2.69 6.164 9 C 13 -0.6442 0.3026 0.7025 0.7143 0.5665 0.411 -0.2736 0.7665 -0.581 -0.1825 -0.1746 0.3571 -7.04 -6.733 13.774 -2.512 -2.403 4.915 -2.348 -2.246 4.594 10 N 14 -0.1404 0.8837 -0.4465 0.7566 -0.1951 -0.624 0.6386 0.4254 0.6413 -0.0019 -0.0011 0.003 -1.016 -0.595 1.611 -0.363 -0.212 0.575 -0.339 -0.198 0.537 11 H 1 0.9798 0.1062 -0.1698 0.0098 0.8213 0.5704 0.2 -0.5605 0.8036 -0.005 9.0E-4 0.0041 0.363 -0.066 -0.297 0.13 -0.024 -0.106 0.121 -0.022 -0.099 12 O 17 -0.3554 0.2794 0.892 0.4013 0.9075 -0.1244 0.8442 -0.3137 0.4346 -0.008 -0.0043 0.0123 -1.08 -0.573 1.653 -0.385 -0.204 0.59 -0.36 -0.191 0.551 13 C 13 -0.0184 0.8463 -0.5323 0.8899 -0.2288 -0.3945 0.4557 0.481 0.749 -0.0031 -4.0E-4 0.0034 -0.409 -0.053 0.462 -0.146 -0.019 0.165 -0.137 -0.018 0.154 14 C 13 -0.3312 0.2694 0.9043 0.2143 0.9548 -0.206 0.9189 -0.1255 0.374 -0.0023 1.0E-4 0.0021 -0.302 0.018 0.284 -0.108 0.006 0.101 -0.101 0.006 0.095 15 C 13 0.2141 0.9767 0.0124 0.5788 -0.1371 0.8039 0.7869 -0.165 -0.5947 -0.002 -3.0E-4 0.0022 -0.264 -0.038 0.302 -0.094 -0.013 0.108 -0.088 -0.013 0.101 16 C 13 -0.2859 0.2325 0.9296 0.4978 0.865 -0.0632 0.8188 -0.4447 0.363 -0.0034 -0.0012 0.0046 -0.462 -0.155 0.617 -0.165 -0.055 0.22 -0.154 -0.052 0.206 17 C 13 0.3224 0.698 -0.6394 -0.5364 0.6913 0.4841 0.78 0.1869 0.5973 -0.0065 -0.0036 0.0101 -0.872 -0.489 1.361 -0.311 -0.175 0.486 -0.291 -0.163 0.454 18 C 13 0.1408 -0.4282 0.8927 -0.1132 0.8888 0.4442 0.9836 0.1636 -0.0766 -0.0053 -0.002 0.0073 -0.716 -0.263 0.979 -0.256 -0.094 0.349 -0.239 -0.088 0.327 19 C 13 -0.3036 0.37 0.878 -0.6026 0.6392 -0.4778 0.738 0.6741 -0.0289 -0.0035 -0.0032 0.0067 -0.473 -0.43 0.902 -0.169 -0.153 0.322 -0.158 -0.143 0.301 20 C 13 -0.261 0.3609 0.8953 -0.2601 0.8669 -0.4252 0.9296 0.3439 0.1324 -0.0011 -8.0E-4 0.0019 -0.152 -0.106 0.258 -0.054 -0.038 0.092 -0.051 -0.035 0.086 21 C 13 -0.3043 0.2967 0.9052 0.0809 0.9549 -0.2858 0.9491 0.0137 0.3146 -5.0E-4 -4.0E-4 8.0E-4 -0.251 -0.19 0.441 -0.089 -0.068 0.157 -0.084 -0.063 0.147 22 H 1 0.2907 0.9382 0.188 -0.4576 -0.0363 0.8884 0.8403 -0.3443 0.4187 -6.0E-4 -4.0E-4 0.001 -0.305 -0.214 0.519 -0.109 -0.076 0.185 -0.102 -0.072 0.173 23 H 1 -0.4612 0.0412 0.8863 0.513 0.8274 0.2285 0.724 -0.5601 0.4027 -0.001 -8.0E-4 0.0018 -0.535 -0.451 0.986 -0.191 -0.161 0.352 -0.178 -0.15 0.329 24 H 1 -0.3536 0.0795 0.932 0.3006 0.9532 0.0328 0.8858 -0.2917 0.361 -0.0063 -0.004 0.0103 -3.388 -2.128 5.515 -1.209 -0.759 1.968 -1.13 -0.71 1.84 25 H 1 -0.0097 0.1545 0.988 -0.3742 0.9156 -0.1468 0.9273 0.3711 -0.0489 -7.0E-4 -7.0E-4 0.0014 -0.39 -0.36 0.751 -0.139 -0.129 0.268 -0.13 -0.12 0.25 26 H 1 -0.3584 0.8743 -0.3273 0.186 0.4104 0.8927 0.9149 0.2591 -0.3097 -0.0046 -0.0033 0.0079 -2.448 -1.782 4.229 -0.873 -0.636 1.509 -0.816 -0.594 1.411 27 H 1 0.35 -0.6493 0.6752 0.152 0.7506 0.643 0.9243 0.1224 -0.3614 -0.0036 -0.0032 0.0069 -0.487 -0.433 0.92 -0.174 -0.154 0.328 -0.162 -0.144 0.307 28 C 13 0.6067 -0.172 0.7761 0.7916 0.22 -0.5701 -0.0726 0.9602 0.2697 -0.0134 -0.0034 0.0168 -1.799 -0.453 2.252 -0.642 -0.162 0.804 -0.6 -0.151 0.751 29 C 13 0.6372 -0.4236 0.6439 -0.0785 0.7954 0.601 0.7667 0.4335 -0.4736 -0.007 -0.0026 0.0096 -3.751 -1.363 5.114 -1.339 -0.486 1.825 -1.251 -0.455 1.706 30 H 1 0.4447 -0.2769 0.8518 -0.2753 0.8627 0.4242 0.8523 0.4232 -0.3074 -0.0028 -0.0015 0.0044 -1.506 -0.817 2.322 -0.537 -0.291 0.829 -0.502 -0.272 0.775 31 H 1 0.9256 -0.1662 0.3402 -0.0844 0.7855 0.6131 -0.3691 -0.5962 0.713 -0.0026 -0.0024 0.0051 -1.395 -1.304 2.7 -0.498 -0.465 0.963 -0.465 -0.435 0.901 32 H 1 -0.3281 0.7336 -0.5951 0.5243 0.6655 0.5313 0.7858 -0.1377 -0.603 -0.0032 -0.0025 0.0056 -0.424 -0.33 0.754 -0.151 -0.118 0.269 -0.141 -0.11 0.251 33 C 13 0.3757 -0.6406 0.6697 0.3879 0.765 0.5142 0.8417 -0.0666 -0.5359 -0.0015 -0.0014 0.0029 -0.778 -0.744 1.522 -0.278 -0.266 0.543 -0.26 -0.248 0.508 34 H 1 0.0889 0.8264 -0.556 0.6724 0.3621 0.6456 0.7348 -0.4313 -0.5235 -0.0025 -0.0021 0.0046 -1.341 -1.139 2.48 -0.478 -0.406 0.885 -0.447 -0.38 0.827 35 H 1 0.6707 -0.5427 0.5056 0.4681 0.8385 0.279 -0.5753 0.0496 0.8164 -0.0025 -0.0021 0.0046 -1.339 -1.124 2.463 -0.478 -0.401 0.879 -0.447 -0.375 0.822 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4.88041 4.89065 4.89744 4.90303 4.91097 4.91771 4.92926 4.94257 4.95028 4.97166 4.98416 4.98979 4.99301 5.00260 5.02298 5.02420 5.03964 5.04458 5.05687 5.06499 5.08178 5.09124 5.09574 5.09739 5.10861 5.13584 5.15280 5.16071 5.17753 5.18377 5.19269 5.20369 5.21973 5.22621 5.23484 5.24729 5.25724 5.27132 5.28902 5.29391 5.29638 5.30354 5.31586 5.31981 5.33688 5.34185 5.34474 5.35638 5.36696 5.38098 5.38681 5.39465 5.40009 5.40424 5.41389 5.41683 5.41929 5.42705 5.43201 5.43868 5.46212 5.47089 5.47334 5.47742 5.47944 5.48921 5.50592 5.52019 5.52448 5.55082 5.56835 5.57253 5.57783 5.59255 5.60715 5.61726 5.63511 5.64653 5.65582 5.66045 5.66148 5.67814 5.68753 5.71055 5.72169 5.72497 5.74448 5.77020 5.77487 5.78116 5.78808 5.79798 5.81052 5.81749 5.81944 5.83116 5.83715 5.87473 5.89697 5.92538 5.96276 5.98143 5.99085 6.01023 6.05174 6.06564 6.10634 6.14790 6.15062 6.17444 6.18780 6.24397 6.28485 6.43962 6.45405 6.56498 6.60550 6.66272 6.88346 6.97198 7.19477 7.20872 7.39558 7.54062 15.99274 22.70742 23.01749 23.12300 23.20379 23.22468 23.27563 23.27748 23.42235 23.43737 23.52117 23.60464 23.67580 23.70847 23.76705 23.90292 24.18144 32.55097 33.28982 33.46385 44.58852 2-A. -2.0235 -0.8242 -1.9285 2.9142 -112.4916 -127.5739 -131.2060 1.7485 -1.8541 -6.0139 11.2656 -3.8167 -7.4488 1.7485 -1.8541 -6.0139 -5.5944 -2.9469 -27.7294 -11.7338 -6.7025 -20.6214 -19.1273 -27.7869 -21.4333 2.5781 -5638.5175 -1734.4383 -934.5604 56.2069 31.9280 -59.3720 -42.7167 -62.0185 -47.0169 -1269.9476 -1173.8652 -434.0720 -72.4919 7.8404 8.3344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2025-07-16T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-886.6813054 S2=0.758181 S2-1=0. 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