Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 41 42 498 (5D, 7F) def2TZVPP 57 C1[X(C8H9BN3)] UwB97XD def2TZVPP SP #pwB97xD/def2TZVPP pop=nboread 148.9167 0 2 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:3.5646,0,-.0004;2.8294,1.2029,-.0001;1.4603,1.1924,.0002;1.4603,-1.1924,.0002;2.8294,-1.2029,-.0001;4.6545,0,-.0008;3.3376,2.1689,0;.8491,2.0933,.0004;.8491,-2.0933,.0005;3.3376,-2.1689,0;.7362,0,.0001;-2.6714,-1.2567,0;-2.6714,1.2567,.0001;-3.5021,0,-.0005;-3.2379,-2.206,.0001;-3.2378,2.206,.0004;-4.1825,.0001,-.8731;-4.1835,0,.8713;-.7082,0,.0001;-1.3995,-1.2862,.0002;-1.3995,1.2862,.0002; /usr/local/CompChem/Gaussian/g16/g16 Output=30_NBO.log chk=30_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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 1 1 1 1 11 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 0 0 0 0 0 1 1 1 1 1 2 0 0 0 1 1 1 1 3 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 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 567 A 498 A 765 567 616.4402595121 21 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 -0.0108497538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:3.5646,0,-.0004;2.8294,1.2029,-.0001;1.4603,1.1924,.0002;1.4603,-1.1924,.0002;2.8294,-1.2029,-.0001;4.6545,0,-.0008;3.3376,2.1689,0;.8491,2.0933,.0004;.8491,-2.0933,.0005;3.3376,-2.1689,0;.7362,0,.0001;-2.6714,-1.2567,0;-2.6714,1.2567,.0001;-3.5021,0,-.0005;-3.2379,-2.206,.0001;-3.2378,2.206,.0004;-4.1825,.0001,-.8731;-4.1835,0,.8713;-.7082,0,.0001;-1.3995,-1.2862,.0002;-1.3995,1.2862,.0002; 0.000000 1.409769 0.000000 2.418574 1.369060 0.000000 2.418573 2.758886 2.384742 0.000000 1.409768 2.405764 2.758886 1.369060 0.000000 1.089895 2.185842 3.409419 3.409418 2.185842 0.000000 2.180700 1.091522 2.116045 3.849932 3.409829 2.537330 0.000000 3.428670 2.171259 1.088726 3.342053 3.845305 4.343136 2.489671 0.000000 3.428669 3.845305 3.342053 1.088726 2.171258 4.343135 4.935463 4.186615 0.000000 2.180699 3.409830 3.849932 2.116045 1.091522 2.537330 4.337714 4.935464 2.489670 0.000000 2.828390 2.414200 1.395052 1.395051 2.414200 3.918285 3.386944 2.096351 2.096350 3.386944 0.000000 6.361302 6.025567 4.803001 4.132223 5.501006 7.432839 6.916792 4.859615 3.618518 6.077833 3.631885 0.000000 6.361274 5.500975 4.132192 4.802979 6.025542 7.432810 6.077802 3.618485 4.859599 6.916769 3.631859 2.513302 0.000000 7.066629 6.444677 5.103646 5.103652 6.444682 8.156524 7.175304 4.828495 4.828507 7.175312 4.238239 1.506396 1.506399 0.000000 7.151186 6.959279 5.798437 4.806312 6.149600 8.194830 7.897845 5.931853 4.088516 6.575592 4.545253 1.105485 3.508645 2.221725 0.000000 7.151142 6.149551 4.806265 5.798406 6.959242 8.194785 6.575540 4.088463 5.931831 7.897812 4.545216 3.508641 1.105483 2.221724 4.411917 0.000000 7.796043 7.167619 5.833147 5.833174 7.167642 8.879884 7.875125 5.519172 5.519223 7.875162 4.995561 2.150561 2.150555 1.106514 2.553649 2.553698 0.000000 7.796917 7.168415 5.833806 5.833798 7.168409 8.880857 7.875903 5.519699 5.519685 7.875892 4.996186 2.150530 2.150535 1.106489 2.553299 2.553239 1.744367 0.000000 4.272793 3.736506 2.474762 2.474762 3.736506 5.362688 4.590504 2.609053 2.609053 4.590504 1.444403 2.330907 2.330886 2.793836 3.356389 3.356362 3.582295 3.582781 0.000000 5.127994 4.907032 3.784465 2.861381 4.229682 6.189088 5.863260 4.059239 2.389036 4.818630 2.493090 1.272226 2.843218 2.464795 2.055608 3.946508 3.187817 3.188048 1.460223 0.000000 5.127991 4.229679 2.861378 3.784463 4.907030 6.189085 4.818627 2.389032 4.059238 5.863258 2.493088 2.843226 1.272198 2.464784 3.946518 2.055572 3.187757 3.188076 1.460222 2.572468 0.000000 C8H9BN3(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 0 148.9167 AuxInfo=1/0/N:1,2,5,14,12,13,3,4,19,20,21,11/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21nC3C3C3C3C3HHHHHNC3C3CHHHHBN2N2/rB:s1;s2;;s1s4;s1;s2;s3;s4;s5;s3s4;;;s12s13;s12;s13;s14;s14;s11;s12s19;s13s19;/rC:3.5646,0,.0004;2.8294,-1.2029,.0001;1.4603,-1.1924,-.0002;1.4603,1.1924,-.0002;2.8294,1.2029,.0001;4.6545,0,.0008;3.3376,-2.1689,0;.8491,-2.0933,-.0004;.8491,2.0933,-.0005;3.3376,2.1689,0;.7362,0,-.0001;-2.6714,1.2567,0;-2.6714,-1.2567,-.0001;-3.5021,0,.0005;-3.2379,2.206,-.0001;-3.2378,-2.206,-.0004;-4.1825,-.0001,.8731;-4.1835,0,-.8713;-.7082,0,-.0001;-1.3995,1.2862,-.0002;-1.3995,-1.2862,-.0002; 2.7656004 0.5704987 0.4743002 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= 562 562 562 562 562 MxSgAt= 21 MxSgA2= 21. 1 open 1 0 1 -499.244872296533 -499.315715082360 -0.070842785828 -499.353360566026 -0.037645483666 -499.392856612120 -0.039496046094 -499.397317423142 -0.004460811022 -499.397793001535 -0.000475578393 -499.398024287054 -0.000231285519 -499.398211003188 -0.000186716135 -499.398239320573 -0.000028317385 -499.398301099374 -0.000061778801 -499.398307061767 -0.000005962394 -499.398307536278 -0.000000474510 -499.398307765658 -0.000000229380 -499.398308143584 -0.000000377926 -499.398308233352 -0.000000089768 -499.398308256457 -0.000000023105 -499.398308259418 -0.000000002961 -499.398308260468 -0.000000001050 -499.398308260685 -0.000000000217 -499.398308260727 -0.000000000042 -499.398308260752 -0.000000000025 -499.398308261 21 0.7899 4.967171082843e+02 -2.394177315141e+03 7.816324888376e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572208832 LenY= 1571886776 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. 0.7899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C H H H H H N C C C H H H H B N N 13 13 13 13 13 1 1 1 1 1 14 13 13 13 1 1 1 1 11 14 14 0.02972 -0.02645 0.01867 0.01867 -0.02645 -0.00678 0.00181 -0.00485 -0.00485 0.00181 -0.02245 0.00674 0.00674 -0.00634 -0.00152 -0.00152 0.00602 0.00601 0.00791 -0.01187 -0.01187 33.40987 -29.73265 20.98417 20.98421 -29.73266 -30.29166 8.10651 -21.67107 -21.67111 8.10650 -7.25510 7.57770 7.57631 -7.13075 -6.80706 -6.80616 26.91260 26.88272 11.34192 -3.83574 -3.83544 11.92147 -10.60935 7.48768 7.48769 -10.60935 -10.80882 2.89260 -7.73278 -7.73279 2.89260 -2.58880 2.70391 2.70341 -2.54443 -2.42893 -2.42861 9.60309 9.59242 4.04708 -1.36869 -1.36858 11.14433 -9.91775 6.99957 6.99958 -9.91775 -10.10421 2.70404 -7.22869 -7.22870 2.70404 -2.42004 2.52765 2.52718 -2.37856 -2.27059 -2.27029 8.97708 8.96711 3.78326 -1.27947 -1.27936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.246788 0.079327 -0.181298 -0.181298 0.079327 0.032896 0.006847 -0.007920 -0.007920 0.006847 -0.065025 -0.055770 -0.055761 -0.000302 -0.002462 -0.002462 0.002109 0.002112 -0.057202 0.049496 0.049488 -0.262437 0.067966 -0.176705 -0.176706 0.067966 -0.035183 -0.000762 0.010129 0.010129 -0.000762 -0.057982 -0.052531 -0.052524 -0.001396 0.003533 0.003533 -0.000823 -0.000822 -0.076276 0.035314 0.035306 0.509225 -0.147293 0.358003 0.358004 -0.147293 0.002288 -0.006085 -0.002208 -0.002208 -0.006085 0.123007 0.108301 0.108285 0.001698 -0.001071 -0.001071 -0.001286 -0.001290 0.133478 -0.084810 -0.084794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000000 0.008014 0.003787 -0.003787 -0.008014 -0.000000 0.004245 0.020553 -0.020553 -0.004245 0.000000 -0.002588 0.002587 0.000000 -0.006900 0.006899 0.000000 0.000000 0.000000 -0.000300 0.000300 -0.000290 0.000038 -0.000085 -0.000087 0.000038 0.000012 0.000004 0.000001 0.000001 0.000004 0.000007 0.000035 0.000013 0.000002 0.000001 0.000002 -0.001889 0.001886 0.000019 -0.000024 -0.000012 0.000011 0.000035 -0.000066 0.000072 -0.000041 0.000000 0.000001 0.000005 -0.000006 -0.000001 0.000000 0.000021 -0.000052 -0.000001 0.000000 0.000002 0.000000 0.000000 0.000015 -0.000029 0.000020 -0.0 1.0 -0.0 1.0 0.0 4.0E-4 -4.0E-4 0.0 1.0 -0.2624 -0.2468 0.5092 -35.217 -33.117 68.333 -12.566 -11.817 24.383 -11.747 -11.047 22.793 1 C 13 -2.0E-4 -2.0E-4 1.0 -0.4592 0.8883 1.0E-4 0.8883 0.4592 2.0E-4 -0.1473 0.0638 0.0835 -19.765 8.564 11.201 -7.053 3.056 3.997 -6.593 2.857 3.736 2 C 13 0.8713 -0.4907 1.0E-4 0.4907 0.8713 2.0E-4 -2.0E-4 -1.0E-4 1.0 -0.1834 -0.1746 0.358 -24.615 -23.426 48.041 -8.783 -8.359 17.142 -8.211 -7.814 16.025 3 C 13 0.8713 0.4907 1.0E-4 -0.4907 0.8713 -2.0E-4 -2.0E-4 1.0E-4 1.0 -0.1834 -0.1746 0.358 -24.615 -23.426 48.041 -8.783 -8.359 17.142 -8.211 -7.814 16.025 4 C 13 -2.0E-4 2.0E-4 1.0 0.4592 0.8883 -1.0E-4 0.8883 -0.4592 2.0E-4 -0.1473 0.0638 0.0835 -19.765 8.564 11.201 -7.053 3.056 3.997 -6.593 2.857 3.736 5 C 13 0.0 1.0 -0.0 -4.0E-4 0.0 1.0 1.0 -0.0 4.0E-4 -0.0352 0.0023 0.0329 -18.772 1.221 17.552 -6.698 0.436 6.263 -6.262 0.407 5.855 6 H 1 -4.0E-4 1.0E-4 1.0 -0.4078 0.9131 -3.0E-4 0.9131 0.4078 3.0E-4 -0.0061 -0.0027 0.0087 -3.247 -1.418 4.665 -1.158 -0.506 1.665 -1.083 -0.473 1.556 7 H 1 0.8373 -0.5468 1.0E-4 -2.0E-4 -1.0E-4 1.0 0.5468 0.8373 2.0E-4 -0.0213 -0.0022 0.0236 -11.388 -1.178 12.566 -4.063 -0.42 4.484 -3.799 -0.393 4.192 8 H 1 0.8373 0.5468 1.0E-4 -2.0E-4 1.0E-4 1.0 -0.5468 0.8373 -2.0E-4 -0.0213 -0.0022 0.0236 -11.388 -1.178 12.566 -4.063 -0.42 4.484 -3.799 -0.393 4.192 9 H 1 -3.0E-4 -1.0E-4 1.0 0.4078 0.9131 2.0E-4 0.9131 -0.4078 3.0E-4 -0.0061 -0.0027 0.0087 -3.247 -1.418 4.665 -1.158 -0.506 1.665 -1.083 -0.473 1.556 10 H 1 1.0 -0.0 -0.0 0.0 1.0 -0.0 0.0 0.0 1.0 -0.065 -0.058 0.123 -2.508 -2.236 4.744 -0.895 -0.798 1.693 -0.837 -0.746 1.582 11 N 14 0.8748 0.4845 -2.0E-4 -0.4845 0.8748 -0.0 2.0E-4 1.0E-4 1.0 -0.0572 -0.0511 0.1083 -7.676 -6.857 14.533 -2.739 -2.447 5.186 -2.56 -2.287 4.848 12 C 13 0.8748 -0.4846 -2.0E-4 0.4846 0.8748 2.0E-4 1.0E-4 -3.0E-4 1.0 -0.0572 -0.0511 0.1083 -7.675 -6.856 14.531 -2.739 -2.446 5.185 -2.56 -2.287 4.847 13 C 13 -1.0E-4 1.0 4.0E-4 1.0 1.0E-4 -0.0012 0.0012 -4.0E-4 1.0 -0.0014 -3.0E-4 0.0017 -0.187 -0.041 0.228 -0.067 -0.014 0.081 -0.062 -0.014 0.076 14 C 13 0.8362 0.5484 -2.0E-4 1.0E-4 2.0E-4 1.0 -0.5484 0.8362 -1.0E-4 -0.007 -0.0011 0.0081 -3.728 -0.572 4.3 -1.33 -0.204 1.534 -1.244 -0.191 1.434 15 H 1 0.8362 -0.5484 -1.0E-4 -1.0E-4 -3.0E-4 1.0 0.5484 0.8362 3.0E-4 -0.007 -0.0011 0.0081 -3.728 -0.572 4.299 -1.33 -0.204 1.534 -1.243 -0.191 1.434 16 H 1 0.4071 -1.0E-4 0.9134 0.0 1.0 1.0E-4 0.9134 0.0 -0.4071 -0.0021 -8.0E-4 0.003 -1.135 -0.439 1.575 -0.405 -0.157 0.562 -0.379 -0.146 0.525 17 H 1 -0.4064 -1.0E-4 0.9137 -1.0E-4 1.0 1.0E-4 0.9137 1.0E-4 0.4064 -0.0021 -8.0E-4 0.003 -1.136 -0.439 1.574 -0.405 -0.157 0.562 -0.379 -0.146 0.525 18 H 1 -0.0 1.0 -1.0E-4 1.0 0.0 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.0763 -0.0572 0.1335 -13.06 -9.794 22.853 -4.66 -3.495 8.155 -4.356 -3.267 7.623 19 B 11 2.0E-4 2.0E-4 1.0 0.0212 0.9998 -2.0E-4 0.9998 -0.0212 -2.0E-4 -0.0848 0.0353 0.0495 -3.271 1.362 1.909 -1.167 0.486 0.681 -1.091 0.454 0.637 20 N 14 PT2364S Thu Sep 5 12:17:14 2024 -14.47768 -14.40914 -14.40913 -10.34661 -10.34660 -10.31556 -10.31555 -10.31221 -10.28859 -10.28856 -10.28489 -6.85908 -1.06370 -1.02883 -0.97959 -0.90462 -0.86224 -0.85894 -0.74426 -0.73164 -0.70172 -0.68741 -0.63296 -0.57696 -0.57533 -0.56575 -0.55249 -0.54185 -0.53899 -0.51404 -0.51194 -0.49264 -0.48968 -0.44208 -0.43615 -0.43071 -0.41094 -0.38186 -0.36860 -0.35294 -0.30498 -0.19923 0.01059 0.04187 0.06479 0.10357 0.13360 0.14291 0.15176 0.15605 0.16405 0.16544 0.16654 0.18092 0.18347 0.18702 0.18993 0.21652 0.23985 0.24727 0.26134 0.26270 0.27328 0.29328 0.29635 0.30268 0.30381 0.30979 0.31100 0.31273 0.33517 0.34544 0.34733 0.35006 0.35056 0.36199 0.38071 0.38493 0.39437 0.41072 0.41095 0.41331 0.42608 0.43198 0.44711 0.45855 0.46253 0.47085 0.47130 0.47998 0.48988 0.49068 0.49288 0.49810 0.50369 0.50868 0.51285 0.53032 0.53219 0.54817 0.55438 0.56380 0.57556 0.58048 0.59275 0.59720 0.60706 0.60970 0.61188 0.62022 0.63834 0.64001 0.66092 0.68844 0.68912 0.69414 0.70180 0.72122 0.72665 0.74465 0.75169 0.76719 0.76970 0.77249 0.79123 0.80033 0.80572 0.80659 0.82152 0.82754 0.83733 0.84447 0.85193 0.87096 0.89785 0.91511 0.92424 0.94417 0.95300 0.96032 0.97285 1.01185 1.02579 1.02668 1.03649 1.05132 1.05366 1.06314 1.06368 1.07061 1.07152 1.07745 1.10505 1.11881 1.13121 1.14211 1.14654 1.15972 1.17827 1.17837 1.18471 1.20618 1.21477 1.22506 1.22545 1.23770 1.26321 1.27188 1.29298 1.30392 1.30703 1.33255 1.34523 1.36070 1.37634 1.38485 1.38511 1.39837 1.42021 1.42427 1.43412 1.44097 1.45670 1.46388 1.46443 1.46621 1.47979 1.50674 1.50969 1.52641 1.52823 1.54128 1.55165 1.55822 1.56894 1.58338 1.59641 1.60281 1.60658 1.61144 1.62357 1.66597 1.67084 1.68008 1.68188 1.68856 1.68920 1.69345 1.70124 1.73191 1.74058 1.76923 1.77090 1.77704 1.77819 1.79121 1.79664 1.79987 1.83809 1.86386 1.87621 1.89202 1.90526 1.93460 1.93804 1.98250 1.99552 2.02984 2.05732 2.07409 2.08116 2.11339 2.12795 2.14117 2.15829 2.18717 2.19263 2.21404 2.21507 2.22612 2.24233 2.25113 2.28304 2.33224 2.33513 2.40230 2.40639 2.42610 2.43068 2.44839 2.45475 2.48632 2.49718 2.50423 2.51475 2.52236 2.52662 2.53960 2.57004 2.58240 2.59196 2.63482 2.64241 2.65309 2.66902 2.67576 2.68554 2.72064 2.72712 2.74438 2.76811 2.79627 2.80017 2.84457 2.85390 2.86067 2.87308 2.88897 2.89989 2.90686 2.91873 2.92576 2.93184 2.95804 2.97046 2.97824 3.00505 3.00513 3.02466 3.02693 3.04015 3.05640 3.07966 3.08430 3.09400 3.10848 3.10990 3.11246 3.13643 3.14041 3.14343 3.16103 3.16110 3.17066 3.20233 3.20518 3.23056 3.23189 3.23686 3.24448 3.25905 3.27417 3.28275 3.28455 3.30973 3.31164 3.31712 3.31862 3.32453 3.35711 3.36034 3.36814 3.38604 3.39643 3.42572 3.42929 3.45432 3.46512 3.48806 3.49335 3.49443 3.50281 3.50708 3.51763 3.54605 3.54826 3.54942 3.56026 3.57791 3.58156 3.59531 3.59800 3.62197 3.63105 3.65934 3.69125 3.70188 3.70976 3.75393 3.75407 3.77168 3.79056 3.79690 3.80781 3.81468 3.81564 3.81699 3.83902 3.84009 3.88818 3.91095 3.91317 3.92539 3.92812 3.93289 3.93351 3.96954 3.97441 3.97714 3.98761 4.00765 4.00823 4.00902 4.01916 4.04104 4.04644 4.08140 4.08537 4.11683 4.13159 4.13881 4.18864 4.21460 4.21543 4.22763 4.24674 4.25113 4.25550 4.29722 4.30060 4.30720 4.33631 4.35858 4.38187 4.38476 4.39012 4.39634 4.39725 4.41879 4.43381 4.45112 4.45851 4.45902 4.50457 4.53809 4.54312 4.54481 4.60375 4.61657 4.65957 4.68773 4.70395 4.70623 4.71318 4.71999 4.74363 4.75027 4.76179 4.79784 4.81091 4.82992 4.83754 4.85836 4.87874 4.87949 4.89958 4.90886 4.92821 4.93860 4.94138 4.96891 5.01134 5.02793 5.03807 5.05107 5.05865 5.06772 5.08174 5.12775 5.13438 5.13622 5.15338 5.18315 5.19027 5.21291 5.22823 5.24218 5.24625 5.25241 5.26187 5.27228 5.31719 5.31728 5.35743 5.37287 5.40298 5.40487 5.44458 5.46077 5.46590 5.48291 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0.41467 0.41562 0.42806 0.43581 0.44853 0.46301 0.46359 0.47297 0.47708 0.48071 0.49174 0.49316 0.49325 0.49922 0.50486 0.50875 0.51529 0.53081 0.53335 0.54837 0.55578 0.56517 0.57721 0.58091 0.59686 0.59924 0.60781 0.61066 0.61169 0.62142 0.64013 0.64060 0.66247 0.69092 0.69118 0.69775 0.70191 0.72127 0.72687 0.74516 0.75398 0.76763 0.77153 0.77476 0.79705 0.80285 0.80537 0.81294 0.82226 0.82706 0.83684 0.84689 0.85646 0.87123 0.90081 0.91668 0.92465 0.95060 0.95295 0.96196 0.97485 1.01227 1.02638 1.02910 1.03787 1.05392 1.05415 1.06579 1.06815 1.07177 1.07275 1.07809 1.10737 1.12296 1.13406 1.14452 1.14717 1.16540 1.17942 1.17974 1.18587 1.20929 1.21527 1.22715 1.22916 1.24218 1.26509 1.27337 1.29313 1.30707 1.30834 1.33791 1.34928 1.36148 1.37729 1.38619 1.38722 1.40362 1.42169 1.42585 1.43822 1.44222 1.45719 1.46568 1.46750 1.46865 1.48332 1.50789 1.51472 1.52924 1.52929 1.54786 1.55238 1.56258 1.56980 1.58627 1.59975 1.60624 1.60834 1.61481 1.62474 1.66660 1.67287 1.68503 1.68644 1.69021 1.69441 1.70303 1.70786 1.73324 1.74258 1.77420 1.77532 1.78172 1.78197 1.79211 1.79963 1.80095 1.84023 1.86794 1.88065 1.89261 1.90694 1.93591 1.94592 1.98313 1.99782 2.03328 2.05882 2.07664 2.08354 2.12117 2.13116 2.15032 2.16107 2.19688 2.20020 2.21572 2.21708 2.23006 2.24400 2.25325 2.28501 2.33999 2.34116 2.40422 2.41047 2.43057 2.43573 2.45361 2.45702 2.49024 2.49908 2.50728 2.51705 2.52500 2.53033 2.54589 2.57244 2.58634 2.59577 2.63765 2.64542 2.65469 2.67222 2.68117 2.68719 2.72480 2.72909 2.74998 2.77407 2.80304 2.80347 2.84771 2.85710 2.86319 2.87530 2.89191 2.90750 2.90768 2.92119 2.92828 2.93425 2.95977 2.97525 2.98289 3.00769 3.00934 3.03093 3.03143 3.04268 3.06166 3.08582 3.08627 3.09759 3.11191 3.11368 3.11521 3.13967 3.14866 3.15119 3.16372 3.16452 3.17359 3.20726 3.21086 3.23400 3.23562 3.24238 3.24769 3.26497 3.27671 3.28620 3.28982 3.31175 3.31490 3.32158 3.32238 3.32690 3.36054 3.36227 3.36681 3.38831 3.39938 3.43177 3.43202 3.45562 3.47054 3.49181 3.49537 3.49821 3.50657 3.50852 3.51882 3.55127 3.55129 3.55504 3.56320 3.58000 3.58672 3.59641 3.60047 3.62387 3.63472 3.66120 3.69140 3.70482 3.71085 3.75497 3.75517 3.77357 3.79119 3.80101 3.81032 3.81633 3.81728 3.81828 3.84324 3.84642 3.89286 3.91152 3.91774 3.92738 3.92986 3.93480 3.93681 3.97077 3.97610 3.97883 3.98790 4.00844 4.01009 4.01014 4.02103 4.04246 4.04734 4.08340 4.08613 4.11701 4.13299 4.14025 4.19090 4.21475 4.21665 4.22840 4.24785 4.25319 4.25836 4.29990 4.30091 4.30724 4.33660 4.36468 4.38338 4.38720 4.39066 4.39759 4.39809 4.41942 4.43729 4.45154 4.45978 4.46437 4.50562 4.53895 4.54661 4.54672 4.60500 4.61887 4.66123 4.68935 4.70701 4.70713 4.71410 4.72200 4.74618 4.74985 4.76194 4.79991 4.81442 4.83089 4.83772 4.85959 4.88059 4.88359 4.89948 4.90914 4.92919 4.93993 4.94262 4.97415 5.01199 5.02923 5.03671 5.05120 5.06083 5.07223 5.08394 5.13041 5.13567 5.13862 5.15258 5.18372 5.19135 5.21317 5.23008 5.24087 5.24650 5.25452 5.26266 5.27369 5.31924 5.32127 5.35863 5.37369 5.40416 5.40555 5.44566 5.46302 5.46791 5.48754 5.51892 5.55955 5.56224 5.56270 5.60504 5.60651 5.61530 5.70377 5.71907 5.72124 5.74780 5.76197 5.76574 5.82478 5.84684 5.87255 5.88163 6.05053 6.10003 6.21819 6.23803 6.26746 6.30155 6.48485 6.85809 16.27254 23.03937 23.17826 23.21807 23.23164 23.44554 23.50456 23.50923 23.84453 32.42255 32.66658 33.09665 2-A. -2.4605 -0.0000 0.0010 2.4605 -50.8493 -69.3992 -72.4840 -0.0001 -0.0014 0.0004 13.3949 -5.1551 -8.2398 -0.0001 -0.0014 0.0004 -45.2870 -0.0002 0.0021 6.3790 0.0006 0.0122 -12.6420 -0.0001 -0.0017 -0.0015 -2182.2495 -562.6861 -86.0658 -0.0030 0.0315 -0.0005 0.0021 -0.0148 0.0002 -458.4143 -451.5800 -121.3288 0.0029 -0.0030 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-09-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-499.3983083 S2=0.78991 S2-1=0. S2A=0.751172 RMSD=5.883e-09 Dipole=-0.9680506,0.0000088,-0.0003765 Quadrupole=9.9587687,-3.8326745,-6.1260943,0.0000561,0.0010738,0.0002776 PG=C01 [X(C8H9B1N3)] 0 3.56456 0. -0.000363 0 2.829357 1.202882 -0.000103 0 1.460337 1.19237 0.000186 0 1.460339 -1.192372 0.000215 0 2.829359 -1.202882 -0.000073 0 4.654455 0.000001 -0.000786 0 3.337601 2.168857 -0.000015 0 0.849077 2.093306 0.000404 0 0.849081 -2.093309 0.000457 0 3.337604 -2.168857 0.00004 0 0.73617 -0.000002 0.000141 0 -2.671384 -1.256651 -0.000018 0 -2.671355 1.256651 0.000061 0 -3.502069 0.000008 -0.000468 0 -3.237883 -2.205954 0.000099 0 -3.237834 2.205963 0.00042 0 -4.182484 0.00005 -0.873055 0 -4.183478 -0.000014 0.871312 0 -0.708233 -0.000003 0.000112 0 -1.399502 -1.286237 0.000244 0 -1.399501 1.286231 0.000178