Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 57 58 622 (5D, 7F) def2TZVPP 69 C1[X(C10H9BF3N2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 215.92660959999995 0 2 AuxInfo=1/0/N:1,3,6,4,18,19,2,5,17,13,11,14,15,16,22,23/E:(1,2)(3,4)(5,6)(12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25nC3C3C3C3C3C3HHHHBHCFFFC3C3C3HHNNHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;s2;s13;s13;s13;s11;;s18;s18;s19;s17s18;s17s19;s22;s23;/rC:-1.7729,1.368,-.3041;-2.158,.0625,.0209;-1.1955,-.8492,.4515;.1388,-.4606,.5363;.5688,.8397,.1945;-.4404,1.7431,-.2097;-2.5238,2.0895,-.6341;-1.4927,-1.8622,.7284;.8581,-1.1866,.9277;-.1588,2.7676,-.4655;2.0579,1.3116,.2469;2.3311,2.4883,.3746;-3.6103,-.3181,-.0551;-4.3249,.246,.9294;-4.1676,.0813,-1.2064;-3.7946,-1.6403,.0372;3.2304,.3673,.0764;5.3692,-.3926,-.1012;4.546,-1.4346,-.3789;6.4529,-.3405,-.0733;4.7755,-2.4616,-.6446;4.5622,.6907,.1739;3.2532,-.9665,-.2586;4.8741,1.6211,.414;2.4141,-1.4783,-.495; /usr/local/CompChem/Gaussian/g16/g16 Output=33_NBO.log chk=33_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 12 12 12 12 12 12 1 1 1 1 11 1 12 19 19 19 12 12 12 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 1 0 1 1 1 0 0 0 1 1 2 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 711 A 622 A 969 711 1010.4677645836 25 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 -0.0150027485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.92660959999995 AuxInfo=1/0/N:1,3,6,4,18,19,2,5,17,13,11,14,15,16,22,23/E:(1,2)(3,4)(5,6)(12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25nC3C3C3C3C3C3HHHHBHCFFFC3C3C3HHNNHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;s2;s13;s13;s13;s11;;s18;s18;s19;s17s18;s17s19;s22;s23;/rC:-1.7729,1.368,-.3041;-2.158,.0625,.0209;-1.1955,-.8493,.4515;.1388,-.4606,.5363;.5688,.8397,.1944;-.4404,1.7431,-.2097;-2.5238,2.0895,-.6341;-1.4927,-1.8622,.7283;.8581,-1.1866,.9277;-.1588,2.7676,-.4655;2.0579,1.3116,.2469;2.3311,2.4883,.3746;-3.6103,-.3181,-.0551;-4.3249,.246,.9294;-4.1676,.0813,-1.2063;-3.7946,-1.6403,.0372;3.2304,.3673,.0764;5.3692,-.3927,-.1012;4.546,-1.4346,-.3789;6.4529,-.3405,-.0733;4.7755,-2.4616,-.6446;4.5622,.6907,.1739;3.2532,-.9665,-.2586;4.874,1.6211,.414;2.4141,-1.4783,-.495; 0.000000 1.399430 0.000000 2.412596 1.393920 0.000000 2.775694 2.411294 1.392339 0.000000 2.451789 2.840708 2.455895 1.411531 0.000000 1.387509 2.414086 2.779848 2.397479 1.413467 0.000000 1.092352 2.161385 3.402786 3.868044 3.436952 2.154238 0.000000 3.402787 2.155818 1.091355 2.159442 3.440214 3.871097 4.305269 0.000000 3.868586 3.388151 2.134962 1.094473 2.174252 3.400441 4.960802 2.454069 0.000000 2.142498 3.398724 3.872668 3.393136 2.163773 1.092912 2.466085 4.963879 4.314096 0.000000 3.870597 4.402824 3.910962 2.628153 1.562930 2.576018 4.729995 4.786574 2.853781 2.746109 0.000000 4.307909 5.114815 4.856112 3.678040 2.419894 2.928752 4.974550 5.802848 3.997565 2.642568 1.214734 0.000000 2.506233 1.503268 2.523854 3.798094 4.343696 3.784294 2.704139 2.735362 4.656922 4.647940 5.905528 6.584857 0.000000 3.048437 2.356809 3.349758 4.536294 4.984034 4.316001 3.014430 3.536443 5.377346 5.065616 6.506961 7.045337 1.340954 0.000000 2.864299 2.354757 3.528116 4.677083 4.997073 4.200817 2.657474 3.830862 5.605332 4.882167 6.510120 7.108113 1.339999 2.147901 0.000000 3.640583 2.361817 2.748216 4.136714 5.021402 4.770647 3.997102 2.413671 4.758866 5.736009 6.558137 7.394790 1.338122 2.152997 2.156285 0.000000 5.116526 5.397248 4.605328 3.233371 2.705731 3.930520 6.048222 5.263349 2.960906 4.188276 1.515099 2.323013 6.876162 7.604194 7.513766 7.306312 0.000000 7.358709 7.541914 6.603738 5.269550 4.964850 6.190657 8.291206 7.066334 4.694554 6.377981 3.740372 4.213833 8.979915 9.769582 9.612291 9.249393 2.276753 0.000000 6.912962 6.880741 5.830719 4.605425 4.617290 5.915282 7.903572 6.154228 3.920366 6.308853 3.758208 4.567615 8.238726 9.122972 8.883094 8.353531 2.277076 1.356662 0.000000 8.404507 8.620801 7.683236 6.344586 6.007232 7.202566 9.316646 8.129581 5.746238 7.316318 4.706169 5.019179 10.063210 10.840162 10.689053 10.330189 3.302723 1.085292 2.219605 0.000000 7.593594 7.408525 6.281211 5.186256 5.412777 6.713653 8.601802 6.444680 4.409458 7.191887 4.734618 5.613808 8.675409 9.624168 9.314494 8.636307 3.302941 2.219960 1.085268 2.763851 0.000000 6.389143 6.751259 5.966591 4.585158 3.996260 5.126479 7.267820 6.594453 4.220555 5.197167 2.581215 2.872242 8.237742 8.930230 8.859239 8.676935 1.374047 1.378573 2.196107 2.167725 3.263752 0.000000 5.541996 5.515237 4.506561 3.253818 3.267019 4.581119 6.546262 4.929488 2.681827 5.062415 2.621791 3.631330 6.897062 7.765865 7.554098 7.086149 1.375333 2.198046 1.380209 3.265571 2.168315 2.155623 0.000000 6.690419 7.213433 6.553155 5.174089 4.381097 5.352296 7.486391 7.264144 4.926975 5.236176 2.838070 2.687068 8.715787 9.315389 9.313850 9.269558 2.094729 2.136791 3.173968 2.564809 4.218853 1.010249 3.126516 0.000000 5.066457 4.852214 3.784287 2.697468 3.041963 4.313562 6.093530 4.111788 2.128448 4.964740 2.908748 4.061659 6.150832 7.100412 6.801242 6.233586 2.097371 3.172764 2.135519 4.217132 2.562270 3.125150 1.010958 4.060089 0.000000 C10H9BF3N2(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 0 215.92660959999995 AuxInfo=1/0/N:1,3,6,4,18,19,2,5,17,13,11,14,15,16,22,23/E:(1,2)(3,4)(5,6)(12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25nC3C3C3C3C3C3HHHHBHCFFFC3C3C3HHNNHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;s2;s13;s13;s13;s11;;s18;s18;s19;s17s18;s17s19;s22;s23;/rC:1.7729,1.368,.3041;2.158,.0625,-.0209;1.1955,-.8493,-.4515;-.1388,-.4606,-.5363;-.5688,.8397,-.1944;.4404,1.7431,.2097;2.5238,2.0895,.6341;1.4927,-1.8622,-.7283;-.8581,-1.1866,-.9277;.1588,2.7676,.4655;-2.0579,1.3116,-.2469;-2.3311,2.4883,-.3746;3.6103,-.3181,.0551;4.3249,.246,-.9294;4.1676,.0813,1.2063;3.7946,-1.6403,-.0372;-3.2304,.3673,-.0764;-5.3692,-.3927,.1012;-4.546,-1.4346,.3789;-6.4529,-.3405,.0733;-4.7755,-2.4616,.6446;-4.5622,.6907,-.1739;-3.2532,-.9665,.2586;-4.874,1.6211,-.414;-2.4141,-1.4783,.495; 1.7283326 0.1941233 0.1819427 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= 697 697 697 697 697 MxSgAt= 25 MxSgA2= 25. 1 open 1 0 1 -819.939381471525 -820.180551470793 -0.241169999268 -820.376449947780 -0.195898476986 -820.424804308491 -0.048354360712 -820.429786098167 -0.004981789675 -820.430161963547 -0.000375865381 -820.430281984275 -0.000120020728 -820.430312357034 -0.000030372759 -820.430322031426 -0.000009674392 -820.430329616906 -0.000007585479 -820.430333950780 -0.000004333874 -820.430339166769 -0.000005215990 -820.430343468688 -0.000004301919 -820.430344310137 -0.000000841449 -820.430382139082 -0.000037828944 -820.430406907318 -0.000024768237 -820.430406987044 -0.000000079726 -820.430406989909 -0.000000002865 -820.430406992449 -0.000000002540 -820.430406992758 -0.000000000309 -820.430406992811 -0.000000000053 -820.430406992842 -0.000000000030 -820.430406993 22 0.7629 8.166635495543e+02 -3.945825890923e+03 1.298279172541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571837792 LenY= 1571331560 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. 0.7629 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 C C C C C C H H H H B H C F F F C C C H H N N H H 13 13 13 13 13 13 1 1 1 1 11 1 13 19 19 19 13 13 13 1 1 14 14 1 1 -0.00645 0.00661 -0.00693 0.00955 -0.02272 0.01124 0.00060 0.00067 -0.00129 -0.00125 0.00908 -0.00712 -0.00427 0.00421 0.00212 0.00022 -0.02619 -0.00506 -0.00395 -0.00046 -0.00060 0.02393 0.02221 -0.00288 -0.00259 -7.25457 7.42631 -7.79355 10.73641 -25.54351 12.63895 2.68514 3.00505 -5.76054 -5.60806 13.02274 -31.84087 -4.80007 17.71290 8.91950 0.92313 -29.44434 -5.69363 -4.44310 -2.05139 -2.68707 7.73107 7.17627 -12.87269 -11.58039 -2.58861 2.64989 -2.78093 3.83102 -9.11456 4.50989 0.95813 1.07228 -2.05550 -2.00109 4.64684 -11.36161 -1.71279 6.32040 3.18270 0.32940 -10.50647 -2.03163 -1.58541 -0.73199 -0.95881 2.75864 2.56067 -4.59330 -4.13217 -2.41986 2.47715 -2.59965 3.58128 -8.52040 4.21590 0.89567 1.00238 -1.92151 -1.87065 4.34392 -10.62097 -1.60113 5.90839 2.97522 0.30792 -9.82158 -1.89919 -1.48206 -0.68427 -0.89631 2.57881 2.39375 -4.29387 -3.86280 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 0.023040 -0.048444 0.027071 -0.044258 0.033983 -0.031616 0.002179 0.003593 0.001568 -0.001478 -0.136597 -0.023432 0.000640 0.023885 0.012774 -0.000875 -0.067519 -0.007534 -0.015731 0.005559 -0.002893 -0.203809 -0.203122 -0.009639 0.007320 0.016290 -0.043372 0.015001 -0.027584 0.025240 -0.034676 -0.000224 -0.001616 0.001838 0.004982 -0.130016 0.022251 -0.001922 -0.012721 -0.006001 -0.002006 -0.057437 -0.011324 -0.013519 -0.003152 0.004617 -0.175715 -0.136590 0.014966 -0.002102 -0.039330 0.091815 -0.042072 0.071842 -0.059223 0.066292 -0.001955 -0.001977 -0.003406 -0.003504 0.266613 0.001182 0.001282 -0.011164 -0.006773 0.002881 0.124955 0.018858 0.029249 -0.002407 -0.001724 0.379524 0.339712 -0.005327 -0.005219 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 -0.005427 0.004659 -0.003321 0.003500 0.000224 0.012575 -0.001719 -0.000085 0.001769 0.001022 0.006858 -0.004809 -0.000344 0.003766 0.007493 -0.001586 0.004587 0.003289 0.003377 0.000563 0.002843 -0.006347 -0.009382 -0.013773 -0.016828 0.011580 -0.020416 0.009623 -0.014032 0.006115 -0.033371 -0.000004 0.000765 -0.000340 -0.000352 0.007710 0.000830 -0.000346 -0.006955 0.005142 -0.003814 -0.004268 -0.002318 -0.003367 -0.000026 -0.000838 -0.026492 -0.033293 0.002706 0.006482 0.016832 -0.044601 0.020440 -0.054409 0.024113 -0.039294 0.000204 0.000216 0.001668 0.000593 0.047444 -0.002519 -0.001152 -0.000343 0.001322 0.001666 0.045813 0.002514 0.011042 -0.000105 -0.002076 0.148188 0.184022 -0.004516 -0.002043 -0.1791 -0.2699 0.9461 0.3658 0.8745 0.3187 0.9133 -0.4031 0.0579 -0.0463 0.0202 0.0262 -6.216 2.704 3.512 -2.218 0.965 1.253 -2.073 0.902 1.171 1 C 13 0.2298 0.9232 0.308 0.9642 -0.259 0.057 -0.1324 -0.2839 0.9497 -0.0571 -0.0509 0.108 -7.661 -6.831 14.492 -2.734 -2.437 5.171 -2.556 -2.278 4.834 2 C 13 -0.131 -0.3035 0.9438 0.0313 0.9502 0.31 0.9909 -0.0702 0.1149 -0.05 0.0216 0.0284 -6.707 2.893 3.814 -2.393 1.032 1.361 -2.237 0.965 1.272 3 C 13 0.3386 0.8473 0.4091 0.9356 -0.3495 -0.0505 -0.1002 -0.3999 0.9111 -0.0525 -0.0448 0.0973 -7.039 -6.013 13.052 -2.512 -2.146 4.657 -2.348 -2.006 4.354 4 C 13 -0.0585 -0.255 0.9652 -0.4452 0.872 0.2034 0.8935 0.4178 0.1645 -0.066 0.0308 0.0352 -8.852 4.127 4.725 -3.159 1.472 1.686 -2.953 1.376 1.576 5 C 13 -0.1537 0.9476 0.2801 0.9474 0.0608 0.3143 -0.2808 -0.3137 0.9071 -0.0483 -0.0419 0.0902 -6.486 -5.62 12.106 -2.314 -2.005 4.32 -2.163 -1.875 4.038 6 C 13 -0.0761 -0.1868 0.9794 0.4569 0.8666 0.2008 0.8863 -0.4628 -0.0194 -0.002 -0.0011 0.0031 -1.064 -0.578 1.641 -0.38 -0.206 0.586 -0.355 -0.193 0.548 7 H 1 -0.1274 -0.376 0.9178 -0.0405 0.9266 0.3739 0.991 -0.0105 0.1332 -0.0022 -0.0015 0.0037 -1.159 -0.814 1.973 -0.413 -0.29 0.704 -0.386 -0.272 0.658 8 H 1 0.1563 -0.3137 0.9366 0.761 -0.5662 -0.3166 0.6297 0.7622 0.1502 -0.004 4.0E-4 0.0036 -2.146 0.21 1.936 -0.766 0.075 0.691 -0.716 0.07 0.646 9 H 1 0.2023 -0.0911 0.9751 0.968 -0.1322 -0.2132 0.1484 0.987 0.0614 -0.0036 -0.0015 0.0052 -1.938 -0.822 2.76 -0.692 -0.293 0.985 -0.647 -0.274 0.921 10 H 1 0.7407 -0.6688 0.0637 0.6715 0.7341 -0.1008 0.0207 0.1174 0.9929 -0.1421 -0.1303 0.2724 -24.334 -22.302 46.636 -8.683 -7.958 16.641 -8.117 -7.439 15.556 11 B 11 0.9945 0.1023 -0.0226 0.0103 0.1194 0.9928 -0.1042 0.9876 -0.1177 -0.0239 9.0E-4 0.0231 -12.776 0.474 12.303 -4.559 0.169 4.39 -4.262 0.158 4.104 12 H 1 0.1439 0.9394 0.3111 0.966 -0.2016 0.162 -0.2149 -0.2772 0.9365 -0.0024 7.0E-4 0.0017 -0.316 0.088 0.228 -0.113 0.031 0.082 -0.105 0.029 0.076 13 C 13 -0.1671 0.8985 -0.4059 0.1274 0.4279 0.8948 0.9777 0.0978 -0.1859 -0.0133 -0.0123 0.0256 -6.663 -6.186 12.849 -2.377 -2.207 4.585 -2.222 -2.064 4.286 14 F 19 -0.3856 0.8118 0.4385 -0.0396 -0.4894 0.8712 0.9218 0.3186 0.2208 -0.0088 -0.0077 0.0166 -4.443 -3.892 8.335 -1.585 -1.389 2.974 -1.482 -1.298 2.78 15 F 19 0.8111 0.4559 0.3664 -0.2681 0.8465 -0.4598 -0.5198 0.2747 0.8089 -0.0035 -0.0024 0.0059 -1.752 -1.21 2.962 -0.625 -0.432 1.057 -0.584 -0.404 0.988 16 F 19 -0.6829 0.7084 -0.1783 0.7303 0.6672 -0.1465 -0.0152 0.2302 0.973 -0.0734 -0.0625 0.1359 -9.848 -8.383 18.232 -3.514 -2.991 6.505 -3.285 -2.796 6.081 17 C 13 -0.5061 0.8564 -0.1026 0.859 0.5111 0.0288 -0.0771 0.0735 0.9943 -0.0136 -0.0057 0.0192 -1.821 -0.759 2.58 -0.65 -0.271 0.92 -0.607 -0.253 0.86 18 C 13 -0.6913 0.6937 -0.2024 0.7207 0.6821 -0.1239 -0.0521 0.2315 0.9714 -0.0201 -0.012 0.0321 -2.698 -1.604 4.302 -0.963 -0.572 1.535 -0.9 -0.535 1.435 19 C 13 -0.0632 0.9896 0.1292 0.0124 -0.1287 0.9916 0.9979 0.0643 -0.0041 -0.0032 -0.0024 0.0056 -1.708 -1.277 2.985 -0.61 -0.456 1.065 -0.57 -0.426 0.996 20 H 1 0.9508 -0.2987 0.0826 0.0058 0.2836 0.9589 0.3099 0.9112 -0.2714 -0.0039 -0.0023 0.0062 -2.059 -1.25 3.309 -0.735 -0.446 1.181 -0.687 -0.417 1.104 21 H 1 -0.0349 0.9691 -0.244 0.9984 0.0445 0.034 -0.0438 0.2425 0.9692 -0.2128 -0.205 0.4178 -8.207 -7.906 16.113 -2.929 -2.821 5.75 -2.738 -2.637 5.375 22 N 14 0.9563 -0.2544 0.1442 0.2869 0.9118 -0.2938 -0.0568 0.3224 0.9449 -0.2056 -0.1988 0.4045 -7.931 -7.669 15.6 -2.83 -2.736 5.567 -2.646 -2.558 5.204 23 N 14 0.9145 0.3995 -0.0638 -0.0176 0.1969 0.9803 -0.4042 0.8953 -0.1871 -0.0158 -0.0063 0.0221 -8.454 -3.352 11.806 -3.017 -1.196 4.213 -2.82 -1.118 3.938 24 H 1 PT3688.500S 2024-09-26T08:59:02.000 -24.82907 -24.82549 -24.82357 -14.50684 -14.50649 -10.52173 -10.35545 -10.34846 -10.34760 -10.30172 -10.29431 -10.29191 -10.28900 -10.28371 -10.27469 -6.80130 -1.40975 -1.31943 -1.31500 -1.15457 -1.02669 -0.96047 -0.88832 -0.86952 -0.84503 -0.78726 -0.77368 -0.73412 -0.71491 -0.70567 -0.68506 -0.67403 -0.66693 -0.64881 -0.59783 -0.59336 -0.56638 -0.55876 -0.55368 -0.55156 -0.54821 -0.53829 -0.53224 -0.53040 -0.51183 -0.51024 -0.49623 -0.48841 -0.46143 -0.45772 -0.43342 -0.42806 -0.41253 -0.39240 -0.37139 -0.33394 -0.33377 -0.20943 0.03794 0.05521 0.07362 0.08940 0.10927 0.12141 0.12807 0.14315 0.14931 0.15058 0.16266 0.17309 0.18049 0.18833 0.19808 0.20621 0.22142 0.22822 0.23437 0.24074 0.24184 0.24930 0.25248 0.25959 0.26254 0.27931 0.29841 0.30284 0.30513 0.31346 0.31963 0.32634 0.32849 0.33565 0.34478 0.34869 0.35154 0.35574 0.36084 0.36907 0.37450 0.39071 0.39665 0.40701 0.40922 0.41561 0.42004 0.42701 0.43544 0.44370 0.44580 0.45092 0.45959 0.46147 0.46398 0.47674 0.47922 0.48265 0.49323 0.49997 0.50463 0.51614 0.52165 0.52228 0.52856 0.53906 0.55043 0.55714 0.56198 0.57010 0.57856 0.58153 0.58857 0.59994 0.62238 0.62737 0.63714 0.64483 0.64881 0.65098 0.66469 0.66626 0.68586 0.69022 0.69546 0.71208 0.71639 0.71985 0.72913 0.73403 0.74512 0.75161 0.76179 0.76687 0.77382 0.78367 0.79168 0.80330 0.80471 0.81411 0.82040 0.82622 0.84580 0.85195 0.85834 0.86750 0.88042 0.89138 0.89825 0.90876 0.91321 0.92222 0.93217 0.94011 0.95096 0.95554 0.96765 0.97090 0.98553 1.00298 1.00690 1.01429 1.01841 1.02605 1.03502 1.04910 1.05542 1.06368 1.06950 1.07940 1.08903 1.09782 1.10238 1.10971 1.11642 1.12042 1.12276 1.15348 1.15748 1.17802 1.18997 1.19585 1.21728 1.22056 1.22497 1.22963 1.24706 1.25120 1.26341 1.26822 1.27995 1.28768 1.30176 1.30525 1.31875 1.32505 1.33488 1.35562 1.36194 1.36764 1.37186 1.38200 1.38759 1.40216 1.41553 1.42131 1.43762 1.44437 1.45464 1.46583 1.47577 1.48042 1.48644 1.50156 1.51533 1.54052 1.55224 1.56361 1.56421 1.57356 1.57753 1.58898 1.59869 1.61511 1.62235 1.63688 1.64953 1.66747 1.68041 1.69321 1.70577 1.70923 1.71847 1.73249 1.73868 1.75755 1.76415 1.78512 1.79598 1.80321 1.81703 1.82935 1.83499 1.83809 1.85028 1.87088 1.88573 1.90007 1.92750 1.94165 1.94823 1.95074 1.96884 1.97960 1.99244 2.00354 2.01500 2.04122 2.05169 2.05509 2.05776 2.06931 2.08476 2.09718 2.12587 2.15688 2.16984 2.18233 2.18637 2.19169 2.21180 2.22838 2.24068 2.25445 2.26558 2.27481 2.29172 2.30068 2.31272 2.33304 2.35048 2.35832 2.37466 2.38511 2.39386 2.41964 2.42319 2.43969 2.45923 2.46645 2.47451 2.48331 2.49734 2.50013 2.52118 2.54951 2.58730 2.60176 2.60767 2.61596 2.62918 2.64830 2.65554 2.66072 2.66986 2.70502 2.72631 2.74859 2.75888 2.76612 2.78493 2.80426 2.82244 2.83365 2.83943 2.85735 2.87192 2.89033 2.89672 2.91319 2.91981 2.92900 2.93043 2.93310 2.94030 2.95594 2.96694 2.97745 2.99328 3.00319 3.00900 3.01585 3.02765 3.04158 3.04972 3.06219 3.06785 3.07794 3.08649 3.09208 3.09458 3.10707 3.10982 3.12327 3.12768 3.13193 3.13867 3.14518 3.15972 3.18626 3.19330 3.19442 3.20720 3.21012 3.21507 3.22933 3.23214 3.23999 3.25923 3.26713 3.27750 3.28255 3.29158 3.29706 3.30728 3.31258 3.32525 3.32565 3.33615 3.35332 3.35921 3.37523 3.37943 3.38645 3.39408 3.41325 3.41809 3.43314 3.44082 3.45382 3.46222 3.47102 3.48040 3.48789 3.50003 3.50727 3.51288 3.52839 3.53834 3.56214 3.56879 3.56914 3.58295 3.59330 3.60595 3.62001 3.62213 3.63223 3.64052 3.65747 3.67006 3.67607 3.68715 3.71175 3.72214 3.73168 3.74753 3.76294 3.76555 3.77456 3.78302 3.78707 3.80378 3.81372 3.82713 3.84607 3.84693 3.85567 3.86836 3.87752 3.88935 3.89755 3.90632 3.92296 3.92848 3.94389 3.96144 3.96291 3.97263 3.97796 3.99248 3.99320 4.00708 4.01220 4.02307 4.03746 4.04392 4.06633 4.07290 4.08023 4.08604 4.10771 4.11497 4.12517 4.13531 4.14958 4.16463 4.17819 4.18462 4.20164 4.22486 4.23734 4.25623 4.26766 4.28254 4.29037 4.30608 4.31031 4.32070 4.32920 4.34213 4.34890 4.35756 4.37433 4.38893 4.39281 4.41063 4.42084 4.44106 4.45343 4.45721 4.46279 4.46573 4.48217 4.52686 4.54968 4.55568 4.58575 4.61389 4.63884 4.66114 4.67061 4.68280 4.69330 4.74250 4.74380 4.75533 4.77824 4.78116 4.80133 4.81196 4.81909 4.82491 4.84245 4.84704 4.85968 4.86285 4.88286 4.89552 4.94665 4.99000 5.01724 5.02118 5.02856 5.04165 5.05065 5.06896 5.08417 5.09150 5.10609 5.12516 5.14462 5.17468 5.19832 5.22578 5.25263 5.28051 5.31298 5.32124 5.38716 5.40392 5.41821 5.42737 5.43777 5.44772 5.46389 5.48662 5.52263 5.54016 5.59236 5.59760 5.64042 5.69353 5.71467 5.72890 5.75625 5.78617 5.79035 5.79748 5.82677 5.87742 5.91831 5.94900 5.99573 6.23860 6.26381 6.36991 6.46853 6.52468 6.79083 6.86927 6.89998 6.93984 6.94433 6.94992 6.95668 6.95826 6.96272 6.97024 6.97633 6.97729 7.07666 7.08312 7.10600 7.16032 7.18938 7.23913 7.46478 7.46991 7.53755 7.59900 7.70087 7.72640 8.38473 8.41484 8.42153 8.56719 8.58313 8.67133 8.78785 8.86630 8.88328 8.99298 9.04794 9.09684 9.11111 9.19742 9.25953 15.95347 22.69822 22.93165 22.99259 23.14137 23.26739 23.28009 23.37125 23.39893 23.64712 24.01835 33.02427 33.02865 57.27399 57.35722 57.45803 -24.82905 -24.82542 -24.82345 -14.50364 -14.50340 -10.52181 -10.35471 -10.34832 -10.34740 -10.30057 -10.29489 -10.29245 -10.28790 -10.28266 -10.27578 -6.79813 -1.40960 -1.31933 -1.31476 -1.14959 -1.01934 -0.95926 -0.88475 -0.86779 -0.84397 -0.78696 -0.76848 -0.73257 -0.71231 -0.70468 -0.67955 -0.67357 -0.66663 -0.64788 -0.59503 -0.58647 -0.55720 -0.55333 -0.55285 -0.55111 -0.54681 -0.53661 -0.52979 -0.52729 -0.51145 -0.50997 -0.49594 -0.48826 -0.45898 -0.45491 -0.42581 -0.41279 -0.40811 -0.38977 -0.35106 -0.33005 -0.32614 -0.00465 0.05459 0.05921 0.07948 0.09004 0.11052 0.12737 0.13325 0.14360 0.14911 0.15062 0.16504 0.17452 0.18027 0.19401 0.19893 0.20689 0.22210 0.22860 0.23491 0.24288 0.24774 0.25184 0.25413 0.26086 0.26440 0.28530 0.29947 0.30344 0.30605 0.31525 0.32050 0.32644 0.33012 0.33623 0.34589 0.35014 0.35299 0.35775 0.36413 0.36933 0.37555 0.39139 0.39815 0.40950 0.41093 0.41782 0.42189 0.42890 0.43724 0.44507 0.44664 0.45270 0.46101 0.46417 0.46506 0.47829 0.47980 0.48354 0.49554 0.50111 0.50614 0.51719 0.52326 0.52445 0.53041 0.54012 0.55077 0.55952 0.56338 0.57082 0.58042 0.58285 0.58932 0.60222 0.62283 0.62870 0.63793 0.64557 0.65063 0.65283 0.66530 0.66988 0.68763 0.69156 0.69860 0.71362 0.71679 0.72134 0.72951 0.73482 0.74743 0.75166 0.76318 0.76764 0.77474 0.78448 0.79290 0.80328 0.80583 0.81469 0.82190 0.82753 0.84645 0.85411 0.85927 0.86854 0.88156 0.89239 0.89903 0.90978 0.91412 0.92482 0.93289 0.94169 0.95282 0.95719 0.96851 0.97148 0.98690 1.00418 1.00761 1.01540 1.01896 1.02643 1.03623 1.04942 1.05628 1.06398 1.07005 1.08034 1.09033 1.09967 1.10344 1.11156 1.11753 1.12334 1.12434 1.15438 1.15880 1.17950 1.19134 1.19820 1.21876 1.22299 1.22577 1.23102 1.24902 1.25240 1.26459 1.27097 1.28078 1.28934 1.30354 1.30626 1.31939 1.32613 1.33763 1.35720 1.36286 1.36953 1.37352 1.38311 1.38839 1.40307 1.41727 1.42288 1.43920 1.44581 1.45593 1.46710 1.47678 1.48122 1.48707 1.50314 1.51781 1.54204 1.55377 1.56503 1.56604 1.57445 1.57844 1.59051 1.60125 1.61653 1.62504 1.63888 1.65149 1.67033 1.68227 1.69448 1.70842 1.71308 1.72159 1.73553 1.74321 1.75914 1.76891 1.78779 1.79827 1.80435 1.81881 1.83133 1.83711 1.84262 1.85230 1.87313 1.88811 1.90369 1.93073 1.94391 1.95102 1.95436 1.97361 1.98247 2.00071 2.00573 2.01706 2.04347 2.05467 2.05884 2.06306 2.07055 2.08977 2.10622 2.12779 2.16301 2.17128 2.18564 2.19224 2.20486 2.21695 2.22872 2.24599 2.25815 2.26804 2.28016 2.29996 2.30532 2.31759 2.34023 2.35620 2.36263 2.37844 2.39064 2.39759 2.42505 2.43073 2.44231 2.46374 2.46839 2.47676 2.48679 2.49880 2.50653 2.52804 2.55461 2.59103 2.60430 2.61117 2.61783 2.63651 2.65120 2.65740 2.66202 2.67326 2.70963 2.72844 2.74981 2.76138 2.76825 2.78694 2.80697 2.82560 2.83487 2.84084 2.85973 2.87412 2.89202 2.89915 2.91423 2.92073 2.92996 2.93169 2.93474 2.94232 2.95795 2.96929 2.97941 2.99521 3.00566 3.01036 3.01767 3.03032 3.04298 3.05118 3.06441 3.07022 3.07966 3.08935 3.09317 3.09616 3.10839 3.11147 3.12503 3.12918 3.13331 3.13988 3.14668 3.16073 3.18709 3.19533 3.19632 3.20882 3.21151 3.21663 3.23133 3.23231 3.24187 3.26012 3.26855 3.27784 3.28392 3.29286 3.29863 3.30899 3.31353 3.32646 3.32801 3.33796 3.35426 3.36014 3.37647 3.38043 3.38796 3.39480 3.41548 3.42006 3.43418 3.44279 3.45541 3.46445 3.47170 3.48173 3.48887 3.50012 3.50848 3.51478 3.53013 3.54015 3.56322 3.56976 3.57047 3.58370 3.59432 3.60712 3.62155 3.62386 3.63312 3.64179 3.65984 3.67125 3.67829 3.68875 3.71244 3.72306 3.73316 3.74939 3.76419 3.76739 3.77583 3.78453 3.78834 3.80638 3.81507 3.82789 3.84734 3.84828 3.85739 3.86954 3.87840 3.89107 3.89838 3.90817 3.92472 3.93012 3.94462 3.96221 3.96398 3.97319 3.97956 3.99320 3.99431 4.00794 4.01319 4.02392 4.03902 4.04538 4.06743 4.07361 4.08089 4.08658 4.10897 4.11543 4.12580 4.13652 4.15016 4.16560 4.17886 4.18535 4.20271 4.22557 4.23841 4.25783 4.26829 4.28313 4.29191 4.30713 4.31156 4.32155 4.33070 4.34349 4.35014 4.35832 4.37562 4.39000 4.39419 4.41254 4.42178 4.44150 4.45465 4.45922 4.46353 4.46833 4.48602 4.52932 4.55112 4.55780 4.58680 4.61451 4.64018 4.66333 4.67153 4.68400 4.69502 4.74430 4.74536 4.75694 4.78075 4.78660 4.80470 4.81352 4.82044 4.82917 4.84597 4.85143 4.86249 4.86685 4.88394 4.89824 4.94806 4.99186 5.01986 5.02317 5.03022 5.04699 5.05615 5.07154 5.08502 5.09452 5.11039 5.12580 5.14844 5.17995 5.20295 5.22625 5.25296 5.28170 5.31460 5.32283 5.39243 5.40469 5.42290 5.43121 5.43822 5.44873 5.46437 5.48742 5.52522 5.54370 5.59364 5.60048 5.64184 5.69538 5.71607 5.73098 5.75866 5.78733 5.79605 5.80244 5.82742 5.87983 5.91936 5.95020 5.99666 6.24056 6.26422 6.37165 6.47013 6.52551 6.79304 6.87209 6.90004 6.93988 6.94442 6.95002 6.95678 6.95839 6.96279 6.97068 6.97642 6.97927 7.07674 7.08321 7.10612 7.16045 7.18947 7.23925 7.46501 7.47006 7.53762 7.59918 7.70101 7.72652 8.38489 8.41498 8.42164 8.56732 8.58330 8.67148 8.78800 8.86649 8.88342 8.99318 9.04808 9.09706 9.11119 9.19757 9.25966 15.96052 22.69873 22.93225 22.99253 23.14049 23.26896 23.28110 23.37104 23.39979 23.64738 24.01850 33.02771 33.03208 57.27406 57.35725 57.45810 2-A. -7.6130 -1.6938 0.5168 7.8163 -71.5886 -83.7979 -95.9715 5.0831 -0.3061 -0.1742 12.1974 -0.0119 -12.1855 5.0831 -0.3061 -0.1742 -174.7902 -26.4160 3.6039 4.5017 5.9712 0.0455 30.6709 -9.3878 6.9479 13.3080 -4819.6332 -666.1398 -218.4226 -62.4856 28.5726 31.3611 1.5628 5.0790 0.6512 -961.7610 -1066.5686 -155.8327 -43.1092 -7.3396 -10.1308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-820.430407 S2=0.762932 S2-1=0. S2A=0.750143 RMSD=5.534e-09 Dipole=2.9951833,-0.6664117,-0.2033346 Quadrupole=9.0684448,-0.0088309,-9.0596139,-3.7791846,-0.2276089,0.1295469 PG=C01 [X(C10H9B1F3N2)] 0 -1.772902 1.368031 -0.304088 0 -2.157994 0.06246 0.020864 0 -1.195524 -0.849252 0.451497 0 0.138774 -0.460572 0.536259 0 0.568802 0.839682 0.194447 0 -0.440384 1.74308 -0.209663 0 -2.523794 2.089473 -0.634112 0 -1.49269 -1.86222 0.728345 0 0.858115 -1.186635 0.927734 0 -0.158789 2.767631 -0.465505 0 2.057867 1.31158 0.246863 0 2.331058 2.488282 0.374608 0 -3.610301 -0.318135 -0.055064 0 -4.324864 0.246045 0.929445 0 -4.16759 0.081328 -1.206348 0 -3.794631 -1.640282 0.037246 0 3.230354 0.367267 0.076361 0 5.369186 -0.392654 -0.101182 0 4.545993 -1.434648 -0.37891 0 6.452868 -0.340534 -0.073316 0 4.775453 -2.461557 -0.644639 0 4.56223 0.690685 0.173885 0 3.253205 -0.96647 -0.25855 0 4.874049 1.621116 0.414031 0 2.414079 -1.478323 -0.495004