Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 61 62 740 (5D, 7F) def2TZVPP 87 C1[X(C15H13BNO)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 220.97759999999994 0 2 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNBHH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;/rC:-.5836,-1.714,-.3546;-1.1155,-.5255,-.034;1.1268,-.4141,.0806;.7671,-1.6848,-.2648;-1.0432,-2.6402,-.6851;2.5052,-.0611,.0394;3.4657,-1.1029,-.0736;2.9811,1.2737,.0576;4.8196,-.817,-.1407;3.1258,-2.1386,-.1022;4.3422,1.5405,-.0151;2.2798,2.1042,.1041;5.2745,.5054,-.1066;5.5357,-1.6383,-.2197;4.68,2.5793,-.0068;6.3427,.7251,-.1574;-2.5356,-.1381,-.0414;-2.9737,.9945,-.7422;-3.4791,-.9411,.6101;-4.3263,1.3142,-.787;-2.2461,1.624,-1.2586;-4.8355,-.6233,.5572;-3.1415,-1.8141,1.1731;-5.2614,.5057,-.1385;-4.6553,2.1986,-1.3366;-5.5609,-1.2572,1.0715;-6.323,.7592,-.1749;-.0293,.3291,.3364;-.1731,1.5592,1.0412;.7959,2.1022,1.4901;-1.2822,1.9921,1.1941; /usr/local/CompChem/Gaussian/g16/g16 Output=36_NBO.log chk=36_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 12 12 12 16 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 11 1 1 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 3 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 843 A 740 A 1139 843 1144.8470508561 31 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 -0.0203680829 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 0 220.97759999999994 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNBHH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;/rC:-.5836,-1.714,-.3546;-1.1155,-.5255,-.034;1.1268,-.4141,.0806;.767,-1.6848,-.2648;-1.0432,-2.6403,-.6851;2.5052,-.0611,.0394;3.4657,-1.1029,-.0736;2.9811,1.2737,.0576;4.8196,-.817,-.1407;3.1258,-2.1386,-.1022;4.3422,1.5405,-.0151;2.2798,2.1042,.104;5.2745,.5054,-.1066;5.5357,-1.6383,-.2197;4.68,2.5793,-.0068;6.3427,.7251,-.1574;-2.5356,-.138,-.0414;-2.9737,.9945,-.7422;-3.4791,-.9411,.6101;-4.3263,1.3142,-.787;-2.2461,1.624,-1.2586;-4.8355,-.6233,.5572;-3.1415,-1.8142,1.1731;-5.2614,.5057,-.1385;-4.6553,2.1986,-1.3366;-5.5609,-1.2572,1.0715;-6.323,.7592,-.1749;-.0293,.3291,.3364;-.1731,1.5592,1.0411;.7959,2.1022,1.4901;-1.2822,1.9921,1.1941; 0.000000 1.341062 0.000000 2.191956 2.248026 0.000000 1.353916 2.222920 1.365067 0.000000 1.085542 2.213924 3.201751 2.089659 0.000000 3.525338 3.651127 1.423478 2.397940 4.446168 0.000000 4.104748 4.617623 2.443055 2.767278 4.802898 1.421467 0.000000 4.669382 4.475200 2.507485 3.709243 5.662654 1.417208 2.429029 0.000000 5.481339 5.943271 3.721324 4.146316 6.163918 2.441387 1.385431 2.791172 0.000000 3.742124 4.538254 2.646363 2.407521 4.239392 2.172805 1.090412 3.419080 2.148743 0.000000 5.913559 5.835675 3.764069 4.821436 6.850553 2.437727 2.785481 1.388934 2.408579 3.875878 0.000000 4.794608 4.296804 2.769805 4.096452 5.845959 2.177956 3.423902 1.087939 3.878637 4.331201 2.141353 0.000000 6.269373 6.473092 4.252563 5.013941 7.081263 2.830459 2.420690 2.424297 1.398900 3.407031 1.396023 3.401279 0.000000 6.121221 6.746228 4.585533 4.769087 6.671043 3.426155 2.143123 3.883657 1.092493 2.464061 3.401585 4.971093 2.162552 0.000000 6.801401 6.574832 4.646871 5.793135 7.775567 3.421073 3.877848 2.143635 3.401834 4.968225 1.092451 2.449248 2.159748 4.308837 0.000000 7.345819 7.563309 5.344116 6.075086 8.133612 3.922107 3.409637 3.412836 2.167491 4.307197 2.164905 4.298459 1.091658 2.498181 2.495041 0.000000 2.528287 1.471984 3.674820 3.653732 2.983713 5.042037 6.078425 5.695291 7.387163 6.004777 7.079695 5.313853 7.836867 8.211470 7.710378 8.920865 0.000000 3.633060 2.502908 4.413078 4.625966 4.116001 5.634127 6.805245 6.014686 8.023645 6.886916 7.372144 5.435682 8.287098 8.922667 7.850523 9.338539 1.402071 0.000000 3.148344 2.484791 4.666100 4.398664 3.240054 6.075530 6.980229 6.851604 8.333553 6.750268 8.229334 6.534166 8.901263 9.079709 8.907580 9.991618 1.399845 2.414741 0.000000 4.833802 3.776327 5.785901 5.933740 5.140730 7.017434 8.189430 7.356146 9.413200 8.241678 8.705755 6.712608 9.658859 10.310127 9.128123 10.703758 2.423177 1.390651 2.785017 0.000000 3.837152 2.719916 4.162241 4.584197 4.467611 5.205747 6.439331 5.401747 7.558652 6.659733 6.705182 4.750983 7.690178 8.501694 7.102882 8.705629 2.161057 1.091861 3.404706 2.155346 0.000000 4.483345 3.767985 5.985030 5.761211 4.471361 7.380437 8.338965 8.059008 9.682311 8.131063 9.446715 7.633678 10.194536 10.449713 10.055859 11.281896 2.425601 2.787902 1.394193 2.412497 3.879738 0.000000 2.981132 2.687513 4.623030 4.166707 2.922047 6.020311 6.761328 6.947332 8.130235 6.404012 8.286835 6.774030 8.823185 8.790063 9.048270 9.907987 2.156741 3.403736 1.092305 3.877194 4.305327 2.160376 0.000000 5.182256 4.273448 6.457800 6.415304 5.290407 7.789290 8.874318 8.280491 10.167426 8.794236 9.659973 7.712598 10.535983 11.008193 10.156207 11.606142 2.802461 2.416031 2.414568 1.395968 3.405449 1.392776 3.405240 0.000000 5.731684 4.652669 6.501377 6.755108 6.073391 7.633672 8.856955 7.817524 10.014921 8.993381 9.117827 7.083829 10.147989 10.946508 9.437222 11.158717 3.410395 2.151990 3.876994 1.091981 2.477982 3.403241 4.969161 2.160768 0.000000 5.197686 4.638836 6.813054 6.481599 5.040585 8.219336 9.100206 8.966501 10.460313 8.809818 10.347875 8.585540 11.040881 11.177934 10.988949 12.129876 3.412232 3.879884 2.155591 3.404469 4.971725 1.091996 2.484696 2.159032 4.308322 0.000000 6.252212 5.365435 7.545958 7.499988 6.300196 8.868817 9.964724 9.321166 11.253603 9.883437 10.694954 8.711781 11.600502 12.098695 11.153763 12.665699 3.894517 3.405169 3.405157 2.160870 4.306145 2.158647 4.308256 1.092059 2.490487 2.490039 0.000000 2.226923 1.430867 1.398010 2.247555 3.299803 2.581527 3.799178 3.167381 5.005350 4.029490 4.549836 2.921803 5.325243 5.928691 5.230555 6.403333 2.577280 3.205503 3.686397 4.549351 3.022399 4.904666 3.870368 5.256548 5.262476 5.801294 6.329032 0.000000 3.582033 2.527894 2.550745 3.621194 4.623083 3.286647 4.644343 3.316225 5.654219 5.085627 4.637200 2.681745 5.666054 6.663621 5.068613 6.677334 3.103906 3.367889 4.167449 4.544413 3.096903 5.170735 4.495446 5.328490 5.114025 6.079627 6.319848 1.424968 0.000000 4.457492 3.588998 2.903050 4.173921 5.532129 3.115441 4.454804 2.741049 5.231787 5.093910 3.893272 2.030558 5.015716 6.275379 4.189824 5.947874 4.296826 4.518791 5.320871 5.660635 4.127700 6.325465 5.562496 6.472384 6.141262 7.202017 7.433305 2.270615 1.197983 0.000000 4.077065 2.806158 3.582373 4.455100 5.004771 4.460261 5.807670 4.470302 6.848787 6.178529 5.770674 3.726815 6.847891 7.852597 6.110254 7.846721 2.763167 2.757821 3.710988 3.694696 2.660947 4.457824 4.236184 4.451877 4.221968 5.374012 5.366889 2.251925 1.200458 2.101971 0.000000 C15H13BNO(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 0 220.97759999999994 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNBHH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;/rC:-.5836,-1.714,-.3546;-1.1155,-.5255,-.034;1.1268,-.4141,.0806;.767,-1.6848,-.2648;-1.0432,-2.6403,-.6851;2.5052,-.0611,.0394;3.4657,-1.1029,-.0736;2.9811,1.2737,.0576;4.8196,-.817,-.1407;3.1258,-2.1386,-.1022;4.3422,1.5405,-.0151;2.2798,2.1042,.104;5.2745,.5054,-.1066;5.5357,-1.6383,-.2197;4.68,2.5793,-.0068;6.3427,.7251,-.1574;-2.5356,-.138,-.0414;-2.9737,.9945,-.7422;-3.4791,-.9411,.6101;-4.3263,1.3142,-.787;-2.2461,1.624,-1.2586;-4.8355,-.6233,.5572;-3.1415,-1.8142,1.1731;-5.2614,.5057,-.1385;-4.6553,2.1986,-1.3366;-5.5609,-1.2572,1.0715;-6.323,.7592,-.1749;-.0293,.3291,.3364;-.1731,1.5592,1.0411;.7959,2.1022,1.4901;-1.2822,1.9921,1.1941; 1.5038057 0.1911010 0.1753696 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= 833 833 833 833 833 MxSgAt= 31 MxSgA2= 31. 1 open 1 0 1 -733.875751793248 -733.875888272240 -0.000136478991 -734.029207244523 -0.153318972283 -734.092495662825 -0.063288418302 -734.224800016689 -0.132304353864 -734.227414262293 -0.002614245604 -734.228279002315 -0.000864740022 -734.228523829120 -0.000244826805 -734.228646294805 -0.000122465686 -734.228684620721 -0.000038325916 -734.228697561317 -0.000012940596 -734.228704881526 -0.000007320209 -734.228707794416 -0.000002912890 -734.228708339046 -0.000000544630 -734.228708446575 -0.000000107528 -734.228708458454 -0.000000011879 -734.228708461941 -0.000000003487 -734.228708462994 -0.000000001053 -734.228708463339 -0.000000000345 -734.228708463471 -0.000000000133 -734.228708463508 -0.000000000037 -734.228708464 21 0.7855 7.301922076240e+02 -3.995339302696e+03 1.386091703835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571424734 LenY= 1570713242 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. 0.7855 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 C C C O H C C C C H C H C H H H C C C C H C H C H H H N B H H 13 13 13 17 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 11 1 1 -0.00551 0.00626 0.04102 0.01961 0.00040 -0.03162 0.01445 0.01386 -0.01468 -0.00277 -0.01504 -0.00291 0.01411 0.00129 0.00141 -0.00302 -0.00222 0.00065 0.00106 -0.00038 -0.00003 -0.00030 -0.00010 0.00043 0.00006 0.00003 -0.00006 -0.02782 0.01218 -0.00346 -0.00372 -6.19987 7.03882 46.11803 -11.88801 1.76871 -35.54308 16.24394 15.58690 -16.50293 -12.38812 -16.91127 -13.00378 15.86666 5.77935 6.28424 -13.51166 -2.49370 0.73253 1.19665 -0.43096 -0.14587 -0.33716 -0.44856 0.47968 0.26391 0.13313 -0.28321 -8.98955 17.46920 -15.48130 -16.60996 -2.21227 2.51162 16.45606 -4.24194 0.63112 -12.68266 5.79624 5.56179 -5.88866 -4.42039 -6.03436 -4.64007 5.66162 2.06222 2.24237 -4.82130 -0.88981 0.26138 0.42700 -0.15378 -0.05205 -0.12031 -0.16006 0.17116 0.09417 0.04750 -0.10106 -3.20769 6.23344 -5.52411 -5.92685 -2.06805 2.34790 15.38332 -3.96541 0.58998 -11.85590 5.41840 5.19923 -5.50478 -4.13223 -5.64099 -4.33759 5.29255 1.92778 2.09620 -4.50700 -0.83181 0.24434 0.39916 -0.14375 -0.04866 -0.11246 -0.14962 0.16001 0.08803 0.04441 -0.09447 -2.99859 5.82710 -5.16401 -5.54049 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 0.036432 -0.020104 -0.359204 -0.226592 0.004285 0.067201 -0.098909 -0.102982 0.052142 -0.006876 0.056183 0.000290 -0.106820 0.003484 0.006336 0.014106 0.005263 -0.000167 0.000174 0.002368 0.002232 0.002376 0.001186 -0.001566 0.000936 0.000772 0.000963 -0.006638 -0.062932 0.000547 0.006555 0.019315 -0.029755 -0.292681 -0.196385 -0.000895 0.051929 -0.102956 -0.102520 0.047689 0.009953 0.046317 0.003754 -0.116948 0.000031 -0.002744 -0.014656 -0.000704 0.002617 -0.000981 -0.000867 -0.001621 -0.000542 0.000027 -0.001201 -0.000436 -0.000326 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2.36120 2.36984 2.37534 2.39393 2.40511 2.42662 2.43582 2.43968 2.44646 2.45581 2.47403 2.48192 2.48515 2.51113 2.52511 2.52927 2.55626 2.56818 2.59520 2.60019 2.63707 2.64038 2.65816 2.68055 2.69514 2.70165 2.72276 2.73276 2.75475 2.75932 2.77569 2.77748 2.78042 2.78956 2.79420 2.80769 2.81617 2.82210 2.83810 2.84761 2.85141 2.86001 2.87153 2.87293 2.88316 2.88979 2.89136 2.90111 2.91082 2.91671 2.92267 2.92386 2.93298 2.93867 2.97642 2.98043 2.99625 3.00034 3.00435 3.01375 3.02994 3.03696 3.04267 3.04834 3.05891 3.06984 3.08020 3.08200 3.08736 3.09401 3.09751 3.10084 3.10779 3.11227 3.11644 3.11989 3.12949 3.13102 3.13701 3.14233 3.15853 3.16303 3.16595 3.17252 3.17547 3.19116 3.19374 3.20174 3.21221 3.21374 3.22701 3.23466 3.23821 3.24266 3.24662 3.24963 3.26543 3.27754 3.27955 3.28155 3.28829 3.29660 3.30365 3.31352 3.31590 3.33215 3.33960 3.34098 3.35419 3.35829 3.36948 3.37545 3.38584 3.38921 3.40058 3.40436 3.41043 3.41531 3.42347 3.43529 3.44122 3.44509 3.45361 3.46120 3.46416 3.47454 3.48108 3.48853 3.49285 3.49570 3.50388 3.50827 3.51505 3.52662 3.53031 3.53896 3.54306 3.55627 3.56864 3.57671 3.58459 3.58677 3.60057 3.60552 3.60854 3.61562 3.61885 3.63704 3.64654 3.65527 3.66378 3.67587 3.68642 3.70926 3.71451 3.72742 3.73611 3.74096 3.76055 3.76547 3.77696 3.77958 3.78469 3.79408 3.80642 3.81109 3.82003 3.82961 3.84297 3.85223 3.85416 3.85830 3.86172 3.86491 3.87192 3.88429 3.88967 3.89303 3.90040 3.90879 3.91462 3.92296 3.92566 3.93170 3.93599 3.94041 3.95396 3.96545 3.98824 3.99632 3.99907 4.01623 4.02330 4.02733 4.04038 4.04485 4.05470 4.06368 4.07702 4.08392 4.08858 4.10327 4.12311 4.13740 4.15384 4.16313 4.17241 4.18402 4.18635 4.20387 4.21135 4.22049 4.22724 4.24396 4.25247 4.25706 4.27047 4.27574 4.28124 4.28969 4.30464 4.30895 4.31759 4.32295 4.32856 4.33323 4.33686 4.34282 4.34858 4.35713 4.35924 4.37243 4.37878 4.38680 4.39799 4.40659 4.41221 4.43287 4.44581 4.44897 4.46833 4.47956 4.49236 4.49818 4.51736 4.53536 4.54566 4.55329 4.56670 4.58763 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-09-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-734.2287085 S2=0.785491 S2-1=0. S2A=0.750998 RMSD=7.497e-09 Dipole=-0.8938532,-0.3840207,-0.2595757 Quadrupole=5.2871243,1.7769822,-7.0641064,1.0898944,-0.2325287,-2.8423838 PG=C01 [X(C15H13B1N1O1)] 0 -0.58357 -1.714038 -0.3546 0 -1.115523 -0.525459 -0.03405 0 1.126812 -0.414107 0.08065 0 0.767049 -1.684787 -0.264821 0 -1.043232 -2.640253 -0.685111 0 2.50521 -0.061106 0.039436 0 3.465685 -1.102875 -0.073587 0 2.981065 1.273701 0.057616 0 4.819635 -0.816985 -0.14071 0 3.125817 -2.138573 -0.102193 0 4.342199 1.540458 -0.015137 0 2.279824 2.104193 0.104046 0 5.274539 0.505445 -0.106628 0 5.535696 -1.6383 -0.219699 0 4.679982 2.579343 -0.006821 0 6.342655 0.72514 -0.157423 0 -2.535592 -0.138049 -0.041388 0 -2.973662 0.994529 -0.742219 0 -3.479101 -0.941139 0.610074 0 -4.326321 1.314245 -0.786987 0 -2.246142 1.623975 -1.258622 0 -4.835549 -0.623294 0.557175 0 -3.141534 -1.814152 1.173126 0 -5.261396 0.505651 -0.138499 0 -4.655316 2.198595 -1.336633 0 -5.560873 -1.257211 1.071481 0 -6.322986 0.759213 -0.174919 0 -0.029317 0.329136 0.336362 0 -0.173057 1.559238 1.041146 0 0.79588 2.102182 1.490073 0 -1.282242 1.992139 1.19413