Gaussian 16 11-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 49 50 535 (5D, 7F) def2TZVPP 54 C1[X(C9H5BN5)] UwB97XD def2TZVPP SP #pwB97xD/def2TZVPP pop=nboread 188.94079999999997 0 2 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.1,12.1,13.2,14.2/rA:20nC3C3C3C3C3HHHHHC3C3BNN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;/rC:-2.2755,-.0002,1.1679;-3.6604,-.0002,1.2033;-4.3633,0,-.0001;-3.6603,.0002,-1.2034;-2.2754,.0002,-1.1678;-1.6609,-.0003,2.0695;-4.1744,-.0004,2.1644;-5.455,0,-.0001;-4.1742,.0004,-2.1645;-1.6608,.0003,-2.0694;1.9046,.7422,-.0001;1.9046,-.7422,.0001;-.0679,0,0;-1.6136,0,0;.679,1.2184,.0003;.679,-1.2184,-.0002;3.0882,-1.5553,0;3.0882,1.5553,0;4.0535,-2.1959,-.0002;4.0535,2.1959,.0001; /usr/local/CompChem/Gaussian/g16/g16 Output=2_nbo.log chk=2_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 titulo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 -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 615 A 535 A 850 615 791.5713180129 20 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 -0.0107550834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.1,12.1,13.2,14.2/rA:20nC3C3C3C3C3HHHHHC3C3BNN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;/rC:-2.2755,-.0002,1.1679;-3.6604,-.0002,1.2033;-4.3633,0,-.0001;-3.6603,.0002,-1.2034;-2.2754,.0002,-1.1678;-1.6609,-.0003,2.0695;-4.1744,-.0004,2.1644;-5.455,0,-.0001;-4.1742,.0004,-2.1645;-1.6608,.0003,-2.0694;1.9046,.7422,-.0001;1.9046,-.7422,.0002;-.0679,0,0;-1.6136,0,0;.679,1.2184,.0003;.679,-1.2184,-.0002;3.0882,-1.5553,0;3.0882,1.5553,0;4.0535,-2.1959,-.0002;4.0535,2.1959,.0001; 0.000000 1.385340 0.000000 2.392280 1.393641 0.000000 2.746016 2.406693 1.393587 0.000000 2.335686 2.745986 2.392264 1.385396 0.000000 1.091139 2.179022 3.403808 3.835257 3.295076 0.000000 2.144490 1.089882 2.172677 3.406759 3.835319 2.515289 0.000000 3.387236 2.160745 1.091707 2.160729 3.387254 4.321828 2.514919 0.000000 3.835347 3.406794 2.172673 1.089882 2.144508 4.923739 4.328880 2.514984 0.000000 3.295113 3.835233 3.403765 2.179030 1.091143 4.138853 4.923721 4.321818 2.515226 0.000000 4.403248 5.741822 6.311697 5.741701 4.403027 4.188945 6.495431 7.396944 6.495168 4.188616 0.000000 4.403121 5.741721 6.311697 5.741802 4.403155 4.188708 6.495271 7.396944 6.495329 4.188853 1.484436 0.000000 2.497467 3.788643 4.295387 3.788627 2.497365 2.611553 4.641950 5.387094 4.641867 2.611463 2.107538 2.107538 0.000000 1.342375 2.374288 2.749701 2.374309 1.342327 2.069968 3.352923 3.841408 3.352910 2.069964 3.595643 3.595643 1.545686 0.000000 3.402485 4.664974 5.187345 4.664974 3.402416 3.352861 5.451933 6.253772 5.451869 3.352817 1.314906 2.312172 1.429052 2.596175 0.000000 3.402520 4.664999 5.187345 4.664948 3.402382 3.352924 5.451972 6.253772 5.451830 3.352754 2.312172 1.314906 1.429052 2.596175 2.436724 0.000000 5.705341 7.029145 7.612013 7.029188 5.705328 5.408700 7.736073 8.683554 7.736070 5.408754 2.584469 1.435923 3.518469 4.952297 3.673907 2.432637 0.000000 5.705434 7.029222 7.612013 7.029110 5.705236 5.408872 7.736200 8.683554 7.735943 5.408581 1.435923 2.584469 3.518469 4.952297 2.432637 3.673907 3.110680 0.000000 6.800065 8.110028 8.698470 8.110045 6.800024 6.462007 8.786523 9.758710 8.786476 6.462004 3.640043 2.594344 4.669843 6.077599 4.800451 3.513233 1.158505 3.873436 0.000000 6.800136 8.110090 8.698470 8.109983 6.799952 6.462138 8.786625 9.758710 8.786373 6.461872 2.594344 3.640043 4.669843 6.077599 3.513233 4.800451 3.873436 1.158505 4.391764 0.000000 C9H5BN5(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 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.1,12.1,13.2,14.2/rA:20nC3C3C3C3C3HHHHHC3C3BNN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;/rC:-2.2755,.0002,-1.1679;-3.6604,.0002,-1.2033;-4.3633,0,.0001;-3.6603,-.0002,1.2034;-2.2754,-.0002,1.1678;-1.6609,.0003,-2.0695;-4.1744,.0004,-2.1644;-5.455,0,.0001;-4.1742,-.0004,2.1645;-1.6608,-.0003,2.0694;1.9046,-.7422,.0001;1.9046,.7422,-.0002;-.0679,0,0;-1.6136,0,0;.679,-1.2184,-.0003;.679,1.2184,.0002;3.0882,1.5553,0;3.0882,-1.5553,0;4.0535,2.1959,.0002;4.0535,-2.1959,-.0001; 1.5155831 0.3054489 0.2781577 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= 605 605 605 605 605 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -644.339484577213 -644.434611993969 -0.095127416757 -644.490872513992 -0.056260520023 -644.536628596085 -0.045756082093 -644.540767272433 -0.004138676348 -644.541079323115 -0.000312050682 -644.541129394112 -0.000050070996 -644.541141866426 -0.000012472314 -644.541146483100 -0.000004616674 -644.541146023970 0.000000459130 -644.541141886496 0.000004137474 -644.541164240598 -0.000022354102 -644.541182109714 -0.000017869116 -644.541182272010 -0.000000162296 -644.541182322082 -0.000000050072 -644.541182358270 -0.000000036188 -644.541182386773 -0.000000028503 -644.541182395640 -0.000000008867 -644.541182396374 -0.000000000734 -644.541182396516 -0.000000000142 -644.541182396552 -0.000000000036 -644.541182397 21 0.7602 6.413233331083e+02 -3.082147760212e+03 1.004722681778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572094544 LenY= 1571715704 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. 0.7602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C H H H H H C C B N N N C C N N 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 13 14 14 0.01679 0.00252 0.00004 0.00252 0.01679 0.00018 0.00002 -0.00000 0.00002 0.00019 0.00613 0.00613 0.01009 -0.01557 -0.00995 -0.00995 -0.02315 -0.02315 0.00721 0.00721 18.87329 2.83423 0.04613 2.83525 18.87705 0.82608 0.07299 -0.01257 0.07288 0.82741 6.88790 6.88792 14.47092 -5.03115 -3.21468 -3.21468 -26.02333 -26.02333 2.33095 2.33095 6.73446 1.01132 0.01646 1.01169 6.73580 0.29477 0.02604 -0.00448 0.02601 0.29524 2.45778 2.45778 5.16358 -1.79524 -1.14708 -1.14708 -9.28577 -9.28577 0.83174 0.83174 6.29545 0.94540 0.01539 0.94574 6.29671 0.27555 0.02435 -0.00419 0.02431 0.27599 2.29756 2.29756 4.82698 -1.67821 -1.07230 -1.07230 -8.68045 -8.68045 0.77752 0.77752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.009851 0.005168 0.001560 0.005169 0.009852 0.002810 0.001345 0.001121 0.001345 0.002810 -0.164324 -0.164324 -0.105135 -0.004275 -0.058957 -0.058957 0.036464 0.036464 -0.131416 -0.131416 -0.005486 -0.003563 -0.000521 -0.003563 -0.005486 -0.004919 -0.000969 -0.000578 -0.000969 -0.004920 -0.160912 -0.160912 -0.104660 -0.004895 -0.053666 -0.053666 0.023785 0.023785 -0.115983 -0.115983 -0.004366 -0.001605 -0.001039 -0.001606 -0.004366 0.002109 -0.000376 -0.000543 -0.000376 0.002110 0.325236 0.325236 0.209795 0.009170 0.112622 0.112622 -0.060249 -0.060249 0.247399 0.247399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000005 -0.000000 0.000000 0.000000 -0.000005 -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.003939 0.003939 0.000000 -0.000000 0.009321 -0.009321 0.028997 -0.028997 -0.014675 0.014675 0.004920 0.001052 0.000000 -0.001052 -0.004920 0.004565 0.000940 -0.000000 -0.000940 -0.004566 -0.000045 0.000056 -0.000005 -0.000000 -0.000046 0.000070 0.000003 -0.000001 -0.000064 0.000058 0.000001 -0.000000 0.000001 -0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000068 0.000036 -0.000117 -0.000001 -0.000010 -0.000032 0.000007 0.000000 -0.000076 -0.000043 -0.2981 2.0E-4 0.9545 -2.0E-4 1.0 -3.0E-4 0.9545 3.0E-4 0.2981 -0.0059 -0.0055 0.0114 -0.792 -0.736 1.528 -0.283 -0.263 0.545 -0.264 -0.246 0.51 1 C 13 0.0 1.0 1.0E-4 -0.15 -1.0E-4 0.9887 0.9887 -1.0E-4 0.15 -0.0036 -0.0018 0.0053 -0.478 -0.237 0.715 -0.171 -0.084 0.255 -0.159 -0.079 0.238 2 C 13 -0.0 -0.0018 1.0 -0.0 1.0 0.0018 1.0 0.0 0.0 -0.001 -5.0E-4 0.0016 -0.139 -0.07 0.209 -0.05 -0.025 0.075 -0.046 -0.023 0.07 3 C 13 -0.0 1.0 1.0E-4 0.15 -1.0E-4 0.9887 0.9887 1.0E-4 -0.15 -0.0036 -0.0018 0.0053 -0.478 -0.237 0.715 -0.171 -0.085 0.255 -0.159 -0.079 0.239 4 C 13 0.2981 2.0E-4 0.9545 2.0E-4 1.0 -3.0E-4 0.9545 -3.0E-4 -0.2981 -0.0059 -0.0055 0.0114 -0.792 -0.736 1.528 -0.283 -0.263 0.545 -0.264 -0.246 0.51 5 C 13 1.0E-4 1.0 -0.0 -0.6795 1.0E-4 0.7337 0.7337 -1.0E-4 0.6795 -0.0049 -0.0021 0.007 -2.625 -1.131 3.755 -0.936 -0.403 1.34 -0.875 -0.377 1.253 6 H 1 -1.0E-4 1.0 3.0E-4 -0.4028 -3.0E-4 0.9153 0.9153 -1.0E-4 0.4028 -0.001 -8.0E-4 0.0018 -0.517 -0.421 0.938 -0.184 -0.15 0.335 -0.172 -0.141 0.313 7 H 1 -0.0 1.0 -0.0016 0.0 0.0016 1.0 1.0 -0.0 -0.0 -6.0E-4 -5.0E-4 0.0011 -0.308 -0.29 0.598 -0.11 -0.103 0.213 -0.103 -0.097 0.2 8 H 1 1.0E-4 1.0 3.0E-4 0.4029 -3.0E-4 0.9152 0.9152 1.0E-4 -0.4029 -0.001 -8.0E-4 0.0018 -0.517 -0.421 0.938 -0.184 -0.15 0.335 -0.172 -0.141 0.313 9 H 1 -1.0E-4 1.0 -0.0 0.6795 1.0E-4 0.7336 0.7336 1.0E-4 -0.6795 -0.0049 -0.0021 0.007 -2.625 -1.131 3.756 -0.937 -0.403 1.34 -0.876 -0.377 1.253 10 H 1 0.8359 0.5489 0.0 -0.5489 0.8359 -2.0E-4 -1.0E-4 1.0E-4 1.0 -0.1669 -0.1583 0.3252 -22.398 -21.246 43.643 -7.992 -7.581 15.573 -7.471 -7.087 14.558 11 C 13 0.8359 -0.5489 -1.0E-4 0.5489 0.8359 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.1669 -0.1583 0.3252 -22.398 -21.246 43.643 -7.992 -7.581 15.573 -7.471 -7.087 14.558 12 C 13 1.0 -0.0 0.0 0.0 1.0 4.0E-4 -0.0 -4.0E-4 1.0 -0.1051 -0.1047 0.2098 -18.001 -17.919 35.92 -6.423 -6.394 12.817 -6.004 -5.977 11.982 13 B 11 0.0 1.0 0.0 1.0 -0.0 0.0 -0.0 -0.0 1.0 -0.0049 -0.0043 0.0092 -0.189 -0.165 0.354 -0.067 -0.059 0.126 -0.063 -0.055 0.118 14 N 14 0.7978 -0.6029 2.0E-4 0.6029 0.7978 2.0E-4 -3.0E-4 -1.0E-4 1.0 -0.066 -0.0466 0.1126 -2.545 -1.798 4.344 -0.908 -0.642 1.55 -0.849 -0.6 1.449 15 N 14 0.7978 0.6029 -2.0E-4 -0.6029 0.7978 4.0E-4 4.0E-4 -2.0E-4 1.0 -0.066 -0.0466 0.1126 -2.545 -1.798 4.344 -0.908 -0.642 1.55 -0.849 -0.6 1.449 16 N 14 -0.0 -1.0E-4 1.0 -0.6271 0.779 1.0E-4 0.779 0.6271 1.0E-4 -0.0602 4.0E-4 0.0598 -8.085 0.059 8.025 -2.885 0.021 2.864 -2.697 0.02 2.677 17 C 13 0.0 0.0 1.0 0.6271 0.779 -0.0 0.779 -0.6271 -0.0 -0.0602 4.0E-4 0.0598 -8.085 0.059 8.025 -2.885 0.021 2.864 -2.697 0.02 2.677 18 C 13 0.856 0.517 2.0E-4 -0.517 0.856 1.0E-4 -2.0E-4 -2.0E-4 1.0 -0.1403 -0.1071 0.2474 -5.41 -4.131 9.542 -1.931 -1.474 3.405 -1.805 -1.378 3.183 19 N 14 PT2557.200S 2024-09-11T17:03:03.000 -14.57092 -14.43243 -14.43243 -14.41208 -14.41208 -10.41750 -10.41748 -10.39060 -10.37797 -10.37796 -10.36514 -10.36483 -10.31749 -10.31748 -6.88210 -1.16518 -1.07103 -1.00267 -0.99985 -0.99476 -0.95789 -0.95578 -0.83320 -0.82216 -0.81184 -0.73988 -0.73112 -0.66437 -0.64873 -0.64171 -0.63011 -0.60229 -0.60136 -0.55427 -0.53399 -0.53219 -0.53147 -0.50310 -0.45777 -0.45472 -0.45075 -0.44882 -0.42627 -0.42577 -0.42426 -0.42026 -0.37553 -0.36315 -0.35141 -0.28191 -0.05812 -0.02868 0.02618 0.06760 0.09593 0.09870 0.10661 0.11019 0.11265 0.12521 0.12609 0.12800 0.15163 0.15426 0.16465 0.16594 0.17371 0.20172 0.20648 0.21918 0.23215 0.24040 0.24360 0.24520 0.24815 0.25850 0.26650 0.26787 0.28980 0.30651 0.32656 0.33292 0.33567 0.33756 0.33951 0.34279 0.35490 0.35685 0.35786 0.35942 0.37808 0.38518 0.38698 0.39325 0.39482 0.41065 0.41272 0.41734 0.43566 0.44629 0.45535 0.45674 0.46132 0.46696 0.46936 0.47256 0.48032 0.48372 0.49682 0.50175 0.50871 0.51401 0.52295 0.52989 0.53327 0.55437 0.56388 0.57755 0.59365 0.59569 0.61696 0.61844 0.62469 0.62994 0.63142 0.63627 0.63767 0.64711 0.65666 0.66611 0.67330 0.67394 0.67405 0.68196 0.70750 0.71477 0.72529 0.72806 0.73429 0.74486 0.75780 0.75981 0.76699 0.77133 0.77647 0.79839 0.80402 0.81065 0.82797 0.83207 0.83883 0.85589 0.86614 0.87249 0.87731 0.90933 0.91972 0.92258 0.94811 0.95182 0.97531 0.98296 0.99183 1.00134 1.01244 1.01786 1.03336 1.03525 1.04699 1.05511 1.05760 1.10035 1.10773 1.11227 1.12110 1.12224 1.15632 1.16716 1.18306 1.20616 1.20631 1.21696 1.22050 1.23064 1.23207 1.26571 1.27382 1.28626 1.31053 1.31162 1.31370 1.31696 1.32748 1.33039 1.33539 1.33744 1.34704 1.36998 1.37321 1.37872 1.38122 1.38430 1.40078 1.42110 1.42472 1.43040 1.44277 1.44687 1.45775 1.47585 1.49511 1.50663 1.51201 1.51851 1.52318 1.53297 1.54021 1.56639 1.58412 1.59005 1.59732 1.63221 1.63300 1.63427 1.63636 1.66182 1.67244 1.67760 1.68223 1.69436 1.71133 1.71603 1.71783 1.74571 1.76329 1.77107 1.77663 1.79009 1.79854 1.81774 1.82402 1.85151 1.86883 1.87497 1.88380 1.92975 1.93654 1.95019 1.99556 2.00253 2.01424 2.01548 2.01778 2.04258 2.06087 2.08215 2.08525 2.10935 2.11410 2.12425 2.13714 2.14440 2.19068 2.23736 2.24817 2.25190 2.27398 2.27687 2.28449 2.32656 2.33301 2.34764 2.36518 2.38570 2.39072 2.41252 2.42918 2.44125 2.44283 2.45579 2.45618 2.46855 2.50437 2.51697 2.52574 2.56418 2.56789 2.56924 2.58385 2.62047 2.62962 2.65598 2.66614 2.68828 2.68979 2.69452 2.70978 2.72468 2.73008 2.74739 2.75063 2.76113 2.78067 2.78260 2.78856 2.81729 2.81957 2.82908 2.84098 2.84756 2.85861 2.86988 2.88496 2.89916 2.91990 2.93282 2.93896 2.93970 2.96131 2.97601 2.99284 3.00701 3.01929 3.02554 3.03851 3.04781 3.05612 3.05887 3.06436 3.06615 3.08317 3.08320 3.10813 3.11421 3.12136 3.14753 3.15193 3.15677 3.17674 3.18535 3.19165 3.20167 3.20290 3.21712 3.23135 3.25111 3.25201 3.25962 3.27175 3.27458 3.27531 3.28032 3.32365 3.33743 3.33966 3.34108 3.34519 3.34713 3.35552 3.38578 3.38820 3.41062 3.41549 3.43278 3.44610 3.45321 3.45525 3.45575 3.48789 3.50179 3.50439 3.51179 3.52610 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0.29271 0.30793 0.33049 0.33323 0.33502 0.34210 0.34257 0.34280 0.35694 0.35707 0.35976 0.36212 0.38076 0.38772 0.38827 0.39453 0.39542 0.41139 0.41390 0.41762 0.43617 0.44787 0.45608 0.45963 0.46293 0.46868 0.47024 0.47323 0.48019 0.48477 0.49861 0.50184 0.51098 0.51420 0.52431 0.53143 0.53309 0.55671 0.56647 0.57727 0.59464 0.59527 0.61903 0.61980 0.62674 0.63147 0.63254 0.63645 0.63857 0.64805 0.65762 0.66735 0.67467 0.67473 0.67663 0.68281 0.70991 0.72060 0.72750 0.72888 0.73478 0.74545 0.75834 0.76165 0.76680 0.77140 0.77692 0.80022 0.80358 0.81300 0.82967 0.83146 0.83954 0.85714 0.86642 0.87269 0.87713 0.91827 0.91990 0.92268 0.94819 0.95406 0.97789 0.98291 0.99167 1.00192 1.01476 1.02304 1.03491 1.03664 1.05096 1.05874 1.05939 1.10096 1.10965 1.11292 1.12362 1.12575 1.15617 1.16850 1.18878 1.20705 1.20881 1.21751 1.22373 1.23236 1.23309 1.26727 1.27476 1.28813 1.31132 1.31590 1.31643 1.31894 1.32804 1.33209 1.33863 1.34117 1.34849 1.37198 1.37324 1.38014 1.38677 1.38715 1.40278 1.42189 1.42644 1.43059 1.44919 1.44951 1.45869 1.47795 1.49657 1.50725 1.51301 1.51862 1.52373 1.53243 1.54152 1.56770 1.58490 1.59089 1.59757 1.63392 1.63661 1.63693 1.63843 1.66310 1.67805 1.67810 1.69230 1.69545 1.71399 1.71844 1.71861 1.75099 1.76437 1.77386 1.78661 1.79103 1.80001 1.81862 1.82879 1.85169 1.87235 1.87612 1.88709 1.93363 1.94015 1.95418 1.99741 2.00601 2.01688 2.01850 2.02096 2.05348 2.06857 2.08310 2.09071 2.11178 2.11666 2.13917 2.14270 2.15092 2.19307 2.24738 2.25568 2.25572 2.27767 2.28376 2.29062 2.32785 2.33505 2.35019 2.36768 2.38941 2.39125 2.41509 2.43171 2.44399 2.44448 2.46007 2.46012 2.47474 2.50577 2.52570 2.53243 2.56549 2.57039 2.57292 2.59115 2.62892 2.63380 2.65924 2.66653 2.69481 2.69538 2.69596 2.70989 2.72820 2.73082 2.74766 2.74932 2.76298 2.78155 2.78754 2.79549 2.81748 2.82053 2.83206 2.84507 2.84935 2.86000 2.87204 2.88650 2.90066 2.92028 2.93487 2.94084 2.94094 2.96415 2.97936 2.99421 3.00976 3.01966 3.02352 3.03883 3.04859 3.05683 3.06102 3.06577 3.06654 3.08475 3.08486 3.10950 3.11517 3.12167 3.14875 3.15242 3.16056 3.17894 3.18376 3.19785 3.20343 3.20461 3.21786 3.23728 3.25377 3.25785 3.26448 3.27310 3.27549 3.27588 3.28315 3.32874 3.33956 3.34032 3.34207 3.34778 3.34899 3.35955 3.38782 3.38906 3.41176 3.42196 3.43368 3.44759 3.45535 3.45647 3.45703 3.48921 3.50453 3.50454 3.51985 3.52982 3.56979 3.57796 3.61366 3.62284 3.62697 3.63441 3.64993 3.65929 3.67080 3.68285 3.70340 3.72705 3.74142 3.76780 3.78009 3.81431 3.82713 3.83312 3.83455 3.83931 3.84171 3.84829 3.88570 3.90609 3.91776 3.92411 3.94179 3.97342 3.98226 4.01327 4.03097 4.03195 4.06164 4.06368 4.07237 4.07496 4.07576 4.08198 4.08892 4.11698 4.11959 4.16305 4.17289 4.17411 4.18521 4.18930 4.24486 4.25310 4.27928 4.31128 4.32629 4.35616 4.36688 4.37834 4.38529 4.41508 4.42292 4.42599 4.44939 4.49746 4.52237 4.57403 4.58104 4.58646 4.60891 4.61602 4.62356 4.65349 4.66252 4.67058 4.67082 4.68000 4.69326 4.69528 4.71566 4.72061 4.73621 4.73703 4.73769 4.76304 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-0.0447 -0.0026 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2024-09-11T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-644.5411824 S2=0.760151 S2-1=0. S2A=0.750088 RMSD=9.632e-09 Dipole=-6.3689669,0.,-0.0000012 Quadrupole=2.1075511,-13.7605471,11.652996,-0.0000005,0.0004993,-0.0038698 PG=C01 [X(C9H5B1N5)] 0 -2.275463 -0.000192 1.167877 0 -3.66035 -0.000199 1.203321 0 -4.363262 0. -0.00007 0 -3.660304 0.000199 -1.203372 0 -2.275365 0.000192 -1.167809 0 -1.660865 -0.000339 2.069461 0 -4.174362 -0.000357 2.16438 0 -5.454969 0. -0.000074 0 -4.174186 0.000357 -2.1645 0 -1.660759 0.000339 -2.069392 0 1.904643 0.742218 -0.000085 0 1.904643 -0.742218 0.000151 0 -0.067875 0. 0.000018 0 -1.613561 0. 0.000034 0 0.678974 1.218362 0.000258 0 0.678974 -1.218362 -0.000243 0 3.088158 -1.55534 -0.000028 0 3.088158 1.55534 0.000031 0 4.053476 -2.195882 -0.000183 0 4.053476 2.195882 0.000125