Gaussian 16 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 17 17 28 29 374 (5D, 7F) def2TZVPP 45 C1[X(C6H9BN)] UwB97XD def2TZVPP SP #pwB97xD/def2TZVPP pop=nboread 96.8819 0 2 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4/rA:17nC3C3C3C3C3C3HHHHHN4HBHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;/rC:.1699,-1.2113,-.1707;-.5054,-.0001,-.3033;.1697,1.2112,-.1709;1.5377,1.2063,.0891;2.2253,.0001,.2195;1.5379,-1.2062,.0892;-.3755,-2.1542,-.2554;-.3758,2.154,-.2557;2.0686,2.1546,.193;3.2973,.0002,.4252;2.069,-2.1544,.1933;-1.9402,-.0002,-.5251;-2.2095,.8175,-1.0732;-2.8175,.0002,.84;-2.703,-1.0694,1.4026;-2.7032,1.0703,1.4017;-2.2095,-.8183,-1.0727; /usr/local/CompChem/Gaussian/g16/g16 Output=NH2Ph_BH2_nbo.log chk=NH2Ph_BH2_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 12 12 12 12 12 12 1 1 1 1 1 14 1 11 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 2 1 3 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 423 A 374 A 561 423 332.2961369572 17 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 -0.0087217362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4/rA:17nC3C3C3C3C3C3HHHHHN4HBHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;/rC:.1699,-1.2113,-.1707;-.5054,-.0001,-.3033;.1697,1.2112,-.1709;1.5377,1.2063,.0891;2.2253,.0001,.2195;1.5379,-1.2062,.0892;-.3755,-2.1542,-.2554;-.3758,2.154,-.2557;2.0686,2.1546,.193;3.2973,.0002,.4252;2.069,-2.1544,.1933;-1.9402,-.0002,-.5251;-2.2095,.8175,-1.0732;-2.8175,.0002,.84;-2.703,-1.0694,1.4026;-2.7032,1.0703,1.4017;-2.2095,-.8183,-1.0727; 0.000000 1.393039 0.000000 2.422524 1.393046 0.000000 2.789904 2.404961 1.392533 0.000000 2.417614 2.780335 2.417613 1.394545 0.000000 1.392541 2.404961 2.789903 2.412526 1.394538 0.000000 1.092520 2.158538 3.410331 3.882293 3.410409 2.162991 0.000000 3.410325 2.158537 1.092519 2.162988 3.410411 3.882291 4.308209 0.000000 3.881645 3.393350 2.151377 1.091751 2.160360 3.404051 4.974004 2.485256 0.000000 3.406420 3.871832 3.406418 2.159563 1.091498 2.159557 4.312061 4.312063 2.490985 0.000000 2.151380 3.393346 3.881644 3.404054 2.160356 1.091751 2.485252 4.974001 4.309033 2.490982 0.000000 2.458576 1.451822 2.458568 3.732133 4.231547 3.732144 2.675949 2.675923 4.607552 5.322975 4.607563 0.000000 3.254527 2.040900 2.574851 3.942595 4.691185 4.414728 3.586565 2.411891 4.657668 5.765244 5.361100 1.020576 0.000000 3.378461 2.579370 3.378148 4.581136 5.080903 4.581379 3.435887 3.435318 5.379073 6.128873 5.379435 1.622784 2.167505 0.000000 3.278558 2.980418 3.991157 4.988789 5.179987 4.441751 3.056697 4.307670 5.884362 6.172771 5.040966 2.332616 3.151715 1.213930 0.000000 3.991589 2.980467 3.278169 4.441486 5.180080 4.989181 4.308350 3.055855 5.040511 6.172870 5.884908 2.332607 2.536350 1.213934 2.139665 0.000000 2.574725 2.040893 3.254617 4.414788 4.691177 3.942514 2.411666 3.586702 5.361195 5.765236 4.657544 1.020577 1.635776 2.167524 2.536435 3.151713 0.000000 C6H9BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:5,4,6,3,1,2,14,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.4/rA:17nC3C3C3C3C3C3HHHHHN4HBHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s14;s14;s12;/rC:.1699,-1.2113,-.1707;-.5054,-.0001,-.3033;.1697,1.2112,-.1709;1.5377,1.2063,.0891;2.2253,.0001,.2195;1.5379,-1.2062,.0892;-.3755,-2.1542,-.2554;-.3758,2.154,-.2557;2.0686,2.1546,.193;3.2973,.0002,.4252;2.069,-2.1544,.1933;-1.9402,-.0002,-.5251;-2.2095,.8175,-1.0732;-2.8175,.0002,.84;-2.703,-1.0694,1.4026;-2.7032,1.0703,1.4017;-2.2095,-.8183,-1.0727; 4.4581518 1.5532940 1.2730097 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= 422 422 422 422 422 MxSgAt= 17 MxSgA2= 17. 1 open 1 0 1 -313.468540539434 -313.530840613909 -0.062300074475 -313.576657093038 -0.045816479130 -313.595933202737 -0.019276109699 -313.596519344314 -0.000586141577 -313.596592672344 -0.000073328030 -313.596609206650 -0.000016534306 -313.596612493303 -0.000003286654 -313.596583116425 0.000029376878 -313.596584233164 -0.000001116739 -313.596584272471 -0.000000039307 -313.596584285848 -0.000000013378 -313.596584297998 -0.000000012150 -313.596584305270 -0.000000007272 -313.596584307629 -0.000000002359 -313.596584308481 -0.000000000852 -313.596584308641 -0.000000000161 -313.596584308669 -0.000000000028 -313.596584308674 -0.000000000005 -313.596584308676 -0.000000000002 -313.596584309 20 0.7533 3.117542816436e+02 -1.390597841429e+03 4.329595602561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572496928 LenY= 1572317558 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. 0.7533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H H H N H B H H H 13 13 13 13 13 13 1 1 1 1 1 14 1 11 1 1 1 0.00077 0.04608 0.00078 -0.00092 0.00184 -0.00092 -0.00030 -0.00030 0.00021 -0.00035 0.00021 0.00376 0.00266 0.11754 -0.00529 -0.00529 0.00266 0.87105 51.80226 0.87183 -1.03067 2.06708 -1.03012 -1.32564 -1.32549 0.95318 -1.55502 0.95344 1.21410 11.88185 168.59759 -23.63420 -23.63633 11.88628 0.31081 18.48433 0.31109 -0.36777 0.73759 -0.36757 -0.47302 -0.47297 0.34012 -0.55487 0.34021 0.43322 4.23974 60.15981 -8.43327 -8.43403 4.24132 0.29055 17.27937 0.29081 -0.34379 0.68950 -0.34361 -0.44219 -0.44214 0.31795 -0.51870 0.31803 0.40498 3.96336 56.23810 -7.88352 -7.88423 3.96484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.008243 0.047429 -0.008235 0.008756 -0.009093 0.008757 0.000737 0.000738 0.001656 0.002619 0.001655 0.013820 -0.001334 0.315439 -0.001424 -0.001423 -0.001333 -0.012933 -0.015524 -0.012930 0.004080 -0.014153 0.004082 0.001436 0.001434 -0.000549 -0.002299 -0.000549 -0.000471 -0.005658 -0.212665 0.018614 0.018658 -0.005646 0.021177 -0.031906 0.021165 -0.012836 0.023246 -0.012838 -0.002172 -0.002173 -0.001107 -0.000320 -0.001107 -0.013349 0.006992 -0.102774 -0.017190 -0.017235 0.006980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.001851 0.000002 0.001850 0.000468 -0.000000 -0.000467 -0.002227 0.002228 0.000487 0.000000 -0.000487 0.000002 0.005113 0.000136 0.000537 -0.000526 -0.005119 -0.008460 0.022636 -0.008466 0.001588 -0.006155 0.001592 -0.001433 -0.001434 -0.000033 0.000324 -0.000033 0.006135 -0.009953 0.252478 0.017274 0.017271 -0.009950 -0.005016 0.000000 0.005018 -0.000195 0.000001 0.000193 0.001830 -0.001832 -0.000149 0.000000 0.000149 -0.000003 -0.008695 0.000061 -0.028546 0.028521 0.008703 0.4898 0.8413 0.2288 0.8364 -0.5274 0.1489 -0.2459 -0.1185 0.962 -0.0154 -0.0086 0.024 -2.063 -1.152 3.215 -0.736 -0.411 1.147 -0.688 -0.384 1.072 1 C 13 -0.2564 0.0 0.9666 -0.0 1.0 -0.0 0.9666 0.0 0.2564 -0.0379 -0.0155 0.0534 -5.087 -2.083 7.17 -1.815 -0.743 2.559 -1.697 -0.695 2.392 2 C 13 -0.4897 0.8413 -0.229 0.8364 0.5274 0.1491 -0.2462 0.1185 0.9619 -0.0154 -0.0086 0.024 -2.063 -1.151 3.214 -0.736 -0.411 1.147 -0.688 -0.384 1.072 3 C 13 -0.0733 0.0134 0.9972 -0.0919 0.9956 -0.0202 0.9931 0.0932 0.0717 -0.013 0.004 0.0089 -1.738 0.542 1.196 -0.62 0.193 0.427 -0.58 0.181 0.399 4 C 13 -0.0 1.0 -0.0 0.9835 0.0 0.1809 -0.1809 0.0 0.9835 -0.0142 -0.0102 0.0244 -1.899 -1.372 3.271 -0.678 -0.49 1.167 -0.633 -0.458 1.091 5 C 13 -0.0734 -0.0133 0.9972 0.0918 0.9956 0.0201 0.9931 -0.093 0.0718 -0.013 0.004 0.0089 -1.739 0.542 1.196 -0.62 0.194 0.427 -0.58 0.181 0.399 6 C 13 0.1837 -0.2933 0.9382 0.7743 0.6312 0.0457 -0.6056 0.718 0.343 -0.003 -0.0012 0.0042 -1.614 -0.621 2.235 -0.576 -0.221 0.797 -0.538 -0.207 0.745 7 H 1 0.1834 0.2937 0.9381 0.7742 -0.6312 0.0463 0.6058 0.7178 -0.3432 -0.003 -0.0012 0.0042 -1.615 -0.621 2.236 -0.576 -0.222 0.798 -0.539 -0.207 0.746 8 H 1 -0.0351 0.2682 0.9627 -0.206 0.9407 -0.2696 0.9779 0.2078 -0.0222 -0.0011 -6.0E-4 0.0018 -0.612 -0.327 0.939 -0.218 -0.117 0.335 -0.204 -0.109 0.313 9 H 1 -1.0E-4 1.0 -1.0E-4 -0.1082 0.0 0.9941 0.9941 1.0E-4 0.1082 -0.0023 -4.0E-4 0.0027 -1.227 -0.189 1.416 -0.438 -0.068 0.505 -0.409 -0.063 0.472 10 H 1 -0.0352 -0.2682 0.9627 0.2058 0.9407 0.2696 0.978 -0.2076 -0.0221 -0.0011 -6.0E-4 0.0018 -0.612 -0.327 0.939 -0.218 -0.117 0.335 -0.204 -0.109 0.313 11 H 1 -0.2105 2.0E-4 0.9776 -0.0 1.0 -2.0E-4 0.9776 1.0E-4 0.2105 -0.0147 -5.0E-4 0.0151 -0.566 -0.018 0.584 -0.202 -0.006 0.208 -0.189 -0.006 0.195 12 N 14 -0.0139 0.8943 0.4472 0.8645 -0.214 0.4548 -0.5024 -0.393 0.7702 -0.0101 -0.0078 0.0179 -5.381 -4.181 9.562 -1.92 -1.492 3.412 -1.795 -1.395 3.19 13 H 1 -0.4255 3.0E-4 0.9049 -1.0E-4 1.0 -4.0E-4 0.9049 2.0E-4 0.4255 -0.2215 -0.2127 0.4342 -37.923 -36.411 74.335 -13.532 -12.992 26.524 -12.65 -12.146 24.795 14 B 11 -0.3826 0.411 0.8275 0.8962 0.3826 0.2244 -0.2244 0.8275 -0.5148 -0.0394 0.0031 0.0362 -20.999 1.67 19.329 -7.493 0.596 6.897 -7.005 0.557 6.447 15 H 1 -0.3826 -0.4104 0.8278 0.8963 -0.3823 0.2247 0.2243 0.8279 0.5141 -0.0394 0.0031 0.0362 -20.999 1.67 19.329 -7.493 0.596 6.897 -7.005 0.557 6.447 16 H 1 PT1237.600S 2025-06-18T18:53:25.000 -14.52612 -10.35704 -10.31420 -10.31418 -10.31209 -10.31206 -10.30731 -6.80146 -1.08456 -0.97226 -0.87103 -0.85882 -0.73580 -0.72286 -0.64692 -0.64446 -0.62454 -0.59194 -0.54920 -0.54272 -0.52902 -0.48347 -0.46516 -0.44996 -0.44170 -0.38037 -0.35360 -0.34849 -0.19812 0.03321 0.03682 0.08390 0.11460 0.11945 0.15529 0.15767 0.16980 0.17779 0.17902 0.18987 0.19838 0.21423 0.21933 0.23757 0.24664 0.25735 0.26117 0.27944 0.27986 0.29201 0.30227 0.30448 0.30871 0.32415 0.32678 0.35209 0.35860 0.37669 0.38809 0.39648 0.41466 0.41550 0.41589 0.44339 0.45126 0.46122 0.47101 0.48361 0.48789 0.49999 0.50086 0.50988 0.51788 0.53316 0.54489 0.55623 0.56307 0.56526 0.58414 0.59691 0.60605 0.62559 0.62575 0.66805 0.70112 0.70521 0.70540 0.71984 0.72266 0.73000 0.74427 0.76091 0.77562 0.80084 0.81187 0.81422 0.81910 0.82098 0.84994 0.86595 0.88611 0.90414 0.92269 0.93258 0.94829 0.96307 0.98909 0.99050 1.01409 1.03573 1.04316 1.05090 1.06442 1.08907 1.10094 1.10913 1.12640 1.15437 1.16322 1.16604 1.18315 1.19330 1.22823 1.23074 1.25552 1.26129 1.27746 1.28277 1.28421 1.31375 1.31822 1.33759 1.34166 1.36446 1.37141 1.38690 1.39099 1.40910 1.41096 1.41955 1.43154 1.45069 1.49415 1.50316 1.50939 1.52645 1.53699 1.55056 1.58052 1.58479 1.60380 1.60842 1.62965 1.66655 1.67808 1.68082 1.72141 1.72300 1.75432 1.76284 1.76993 1.77679 1.78768 1.82680 1.84766 1.91399 1.91844 1.97666 1.99197 2.00873 2.01463 2.02679 2.04789 2.05972 2.06965 2.10220 2.11978 2.14439 2.16238 2.16530 2.20563 2.24745 2.25499 2.29841 2.30020 2.34581 2.35666 2.36905 2.38304 2.41353 2.42403 2.43677 2.44979 2.46764 2.51382 2.55233 2.55579 2.60936 2.65401 2.71223 2.74171 2.74532 2.76591 2.77664 2.81714 2.81976 2.82655 2.86293 2.86320 2.87832 2.88727 2.92399 2.95609 2.98836 2.99818 3.00826 3.02931 3.05171 3.06798 3.07534 3.10068 3.10712 3.10778 3.12454 3.12927 3.15079 3.17579 3.19300 3.21342 3.21423 3.22774 3.23207 3.23840 3.25280 3.29932 3.30074 3.34328 3.34715 3.36058 3.37212 3.37453 3.38488 3.39765 3.41179 3.43573 3.44011 3.46513 3.46963 3.49525 3.50583 3.52802 3.54137 3.54545 3.55022 3.57643 3.59290 3.61777 3.62335 3.63210 3.64816 3.67117 3.73859 3.74877 3.75568 3.80531 3.81007 3.82273 3.83355 3.83613 3.84093 3.85868 3.87336 3.88352 3.89144 3.89991 3.91980 3.92372 3.95604 3.95948 3.97732 4.00348 4.00359 4.03555 4.04986 4.05602 4.11056 4.12231 4.12436 4.16764 4.17783 4.17858 4.20709 4.22360 4.23555 4.25971 4.26659 4.26924 4.30572 4.30654 4.31582 4.31593 4.33332 4.34238 4.36129 4.37403 4.38708 4.40503 4.41533 4.42292 4.53958 4.55183 4.56515 4.59664 4.60044 4.63246 4.64683 4.65715 4.66790 4.68611 4.71720 4.75336 4.76454 4.77968 4.78642 4.80302 4.80303 4.81761 4.86366 4.89085 4.89267 4.94503 4.97145 5.01103 5.02343 5.03246 5.07679 5.09729 5.13118 5.15868 5.21265 5.23421 5.29522 5.31880 5.34774 5.40213 5.41951 5.42380 5.46382 5.47822 5.48497 5.66212 5.66711 5.68058 5.72198 5.79919 5.85533 5.90833 5.91392 6.06305 6.18442 6.19638 6.25304 6.26930 6.59034 6.59361 6.81651 15.25293 22.76532 23.13796 23.25932 23.26738 23.33897 24.07508 32.89871 -14.52640 -10.35646 -10.31395 -10.31393 -10.31221 -10.31218 -10.30704 -6.79477 -1.08303 -0.97175 -0.87059 -0.85788 -0.73552 -0.72109 -0.64557 -0.64379 -0.61246 -0.58873 -0.54872 -0.54169 -0.52886 -0.47913 -0.46422 -0.44968 -0.43202 -0.37318 -0.35198 -0.34576 0.03282 0.03355 0.06268 0.08629 0.11598 0.11971 0.15604 0.15779 0.16923 0.17873 0.18461 0.19040 0.20625 0.21956 0.22129 0.23983 0.26323 0.26562 0.28021 0.28047 0.28331 0.29327 0.30271 0.30789 0.31539 0.32443 0.33192 0.35956 0.36332 0.37970 0.38844 0.39682 0.41509 0.41567 0.41701 0.44600 0.45341 0.46435 0.47212 0.48435 0.48865 0.50027 0.50188 0.51064 0.52002 0.53723 0.54867 0.55856 0.56575 0.56579 0.59758 0.60404 0.60639 0.62568 0.62824 0.67501 0.70173 0.70745 0.70748 0.71953 0.72397 0.73021 0.74728 0.76154 0.77833 0.80510 0.81222 0.81421 0.82231 0.82296 0.85312 0.86912 0.88811 0.90422 0.93253 0.93283 0.95418 0.96423 0.98956 0.99971 1.01514 1.03627 1.04454 1.05400 1.06441 1.09231 1.10142 1.10989 1.12648 1.16160 1.16372 1.17052 1.18306 1.19783 1.22923 1.23099 1.25536 1.26196 1.27926 1.28376 1.28641 1.31602 1.31861 1.33774 1.34225 1.36480 1.37201 1.38800 1.39119 1.40965 1.41371 1.42015 1.43198 1.45205 1.49505 1.51064 1.51377 1.52816 1.53735 1.55558 1.58512 1.59002 1.60701 1.61091 1.63022 1.66808 1.67916 1.68173 1.72564 1.72593 1.75580 1.76685 1.77116 1.77769 1.79226 1.83250 1.84855 1.91425 1.91981 1.99319 1.99361 2.01589 2.02958 2.03704 2.05016 2.07546 2.08231 2.11358 2.14156 2.15961 2.17152 2.17445 2.21268 2.26453 2.26641 2.30848 2.31347 2.34694 2.36300 2.37649 2.40187 2.42761 2.42989 2.43851 2.45078 2.47342 2.52967 2.55646 2.55673 2.61398 2.65423 2.71404 2.74285 2.74617 2.76641 2.77757 2.81734 2.82068 2.82773 2.86344 2.86392 2.87844 2.88735 2.92469 2.95763 2.98938 2.99860 3.00889 3.02949 3.05269 3.06923 3.07566 3.10076 3.10769 3.10815 3.12503 3.13007 3.15108 3.17648 3.19419 3.21436 3.21482 3.22799 3.23347 3.23972 3.25330 3.29975 3.30167 3.34360 3.34818 3.36161 3.37249 3.37607 3.38599 3.39825 3.41284 3.43652 3.44049 3.46555 3.47035 3.49680 3.50656 3.52837 3.54165 3.54662 3.55206 3.57681 3.59387 3.62146 3.62387 3.63240 3.64889 3.67313 3.73898 3.75264 3.75727 3.80561 3.81294 3.82317 3.83379 3.83647 3.84125 3.86067 3.87362 3.88401 3.89194 3.90023 3.92065 3.92417 3.95697 3.95957 3.97847 4.00437 4.00451 4.03628 4.05229 4.05613 4.11243 4.12308 4.12465 4.16799 4.17905 4.17908 4.20756 4.22414 4.23626 4.26036 4.26716 4.26949 4.30609 4.30686 4.31626 4.31668 4.33365 4.34352 4.36167 4.37435 4.38898 4.40546 4.41545 4.42384 4.54109 4.56016 4.56679 4.59728 4.60089 4.63312 4.64863 4.65786 4.67063 4.68661 4.71745 4.75551 4.76576 4.78260 4.78740 4.80366 4.80378 4.81774 4.86478 4.89171 4.89338 4.94564 4.97592 5.01143 5.02397 5.03267 5.07717 5.10253 5.13308 5.15969 5.21272 5.23432 5.29549 5.31915 5.34814 5.40248 5.42007 5.42414 5.46415 5.47837 5.48532 5.66269 5.66775 5.68078 5.72215 5.79955 5.85565 5.90835 5.91422 6.06404 6.18461 6.19681 6.25302 6.26961 6.59057 6.59422 6.81670 15.26730 22.76564 23.13842 23.25923 23.26779 23.33927 24.07529 32.89839 2-A. 3.6614 -0.0012 -3.8855 5.3388 -60.9224 -43.8167 -53.3959 0.0032 12.3806 -0.0004 -8.2107 8.8950 -0.6843 0.0032 12.3806 -0.0004 98.6570 -0.0065 -16.6722 10.5592 -0.0084 -28.7674 3.3065 -0.0005 -7.1065 -0.0006 -1264.0002 -298.4788 -144.1214 0.0277 121.6005 0.0188 -0.0024 43.6874 -0.0016 -217.8355 -205.4330 -83.9587 0.0003 23.6109 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2025-06-18T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-313.5965843 S2=0.753287 S2-1=0. S2A=0.750008 RMSD=4.221e-09 Dipole=1.4404878,-0.0004567,-1.5286851 Quadrupole=-6.1044848,6.6132101,-0.5087253,0.0023996,9.2046774,-0.0003179 PG=C01 [X(C6H9B1N1)] 0 0.169866 -1.211317 -0.170739 0 -0.505404 -0.000122 -0.303308 0 0.169672 1.211207 -0.170905 0 1.537711 1.206338 0.089085 0 2.225335 0.000137 0.219497 0 1.537916 -1.206188 0.089228 0 -0.375455 -2.154213 -0.255432 0 -0.375814 2.153996 -0.255709 0 2.068595 2.154641 0.193026 0 3.297282 0.000239 0.42516 0 2.068952 -2.154392 0.193291 0 -1.940178 -0.00024 -0.525142 0 -2.209535 0.817454 -1.073229 0 -2.817534 0.000212 0.840022 0 -2.703023 -1.06939 1.402573 0 -2.703188 1.070275 1.401738 0 -2.209476 -0.818322 -1.07268