Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 50 50 271 (5D, 7F) def2SVP 81 81 C1[X(C11H15BN2)] C1[X(C11H15BN2)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 170.94209999999998 0 1 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.4524,.7205,.4012;-3.6569,-.6312,.1163;-2.5844,-1.4027,-.3297;-1.3214,-.8297,-.4707;-1.0749,.5279,-.1698;-2.1887,1.285,.2528;-4.2884,1.3385,.7386;-2.7363,-2.4557,-.5813;-.5144,-1.4506,-.8741;-2.0489,2.3464,.476;.3316,1.2058,-.285;1.6268,.4461,-.1036;3.1845,-1.1417,.3932;3.8538,-.0099,.0594;3.557,-2.1159,.6934;4.9199,.1867,.0083;1.838,-.8599,.2812;2.9034,.9431,-.2411;.3793,1.6987,-1.3561;-4.6482,-1.0761,.2293;3.1639,2.331,-.6493;2.7028,2.5166,-1.5969;2.759,2.9997,.0813;4.2194,2.4871,-.7296;.7336,-1.7466,.675;.0115,-1.1898,1.2348;.2712,-2.1511,-.2011;1.1143,-2.5443,1.278;.3455,2.0848,.5021; /usr/local/CompChem/Gaussian/g16/g16 Output=48_HAT_p.log chk=48_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 0 1 1 1 0 1 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 -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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3964 1.392 1.0931 1.3944 1.0925 1.3941 1.0932 1.4122 1.0952 1.4116 1.5656 1.0936 1.5125 1.18 1.18 1.3779 1.3769 1.3565 1.0853 1.3802 1.0853 1.379 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.2503 119.886 119.8634 119.2222 120.4005 120.3726 120.1123 119.9775 119.9057 122.125 118.1489 119.6599 116.2124 123.8766 119.9108 122.0533 119.2063 118.7391 122.8876 106.5013 106.5013 106.5013 106.5013 107.0894 129.8588 126.923 103.1725 130.3601 106.9203 122.7186 130.3385 106.8692 122.7914 111.4512 122.0976 126.021 111.5793 122.1961 126.2223 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 24 -0.609 -179.829 179.1795 -0.0405 -0.7098 179.7031 179.5016 -0.0854 0.8356 -178.3968 -179.9441 0.8235 0.2431 -176.7864 179.476 2.4466 -1.4774 178.6972 175.5085 -4.3169 1.7094 -178.7017 -178.4578 1.1311 -28.8813 94.0976 -151.8602 151.2994 -85.7217 28.3205 -5.8186 177.0655 -128.7975 54.0866 117.1603 -59.9556 -176.752 -3.8585 0.8803 173.7738 177.1008 -2.3843 -0.6258 179.8891 0.393 -179.9574 -179.2542 0.3954 -0.8243 -173.379 179.4952 6.9405 0.1536 179.6135 179.8359 -0.7042 -38.1845 81.8156 -158.1844 133.6309 -106.3691 13.6309 -57.7233 62.2767 -177.7233 122.8702 -117.1298 2.8702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 285 A 271 A 455 285 841.7433993137 29 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 Berny optimization. local minimum Step number 49 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00142 0.00201 0.00300 0.01105 0.01187 0.01326 0.01572 0.01857 0.01991 0.02116 0.02131 0.02153 0.02162 0.02179 0.02190 0.02224 0.02361 0.03518 0.04145 0.04714 0.05271 0.06735 0.07091 0.07350 0.07703 0.08798 0.12548 0.15177 0.15403 0.15625 0.15920 0.15964 0.15981 0.16004 0.16022 0.16024 0.16080 0.16381 0.16474 0.16964 0.17653 0.18754 0.21471 0.21990 0.22327 0.23029 0.23248 0.23822 0.24981 0.26251 0.26755 0.27847 0.30370 0.34402 0.34447 0.34464 0.34526 0.34795 0.35359 0.35367 0.35573 0.36472 0.37109 0.37184 0.37207 0.37319 0.37578 0.38959 0.40241 0.41219 0.41597 0.44205 0.45706 0.46214 0.46695 0.46889 0.49197 0.52135 0.56258 0.58851 -1.28579205e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.63560 2.63748 2.06647 2.63594 2.06507 2.63683 2.06659 2.65739 2.07253 2.65386 3.06786 2.06793 3.04483 2.32246 2.33621 2.55216 2.55162 2.56406 2.05190 2.60522 2.05177 2.61020 2.74367 2.74547 2.07136 2.07381 2.07258 2.07265 2.07592 2.07272 2.09822 2.09234 2.09262 2.07862 2.10260 2.10196 2.09396 2.09411 2.09511 2.13464 2.06740 2.08115 2.02996 2.12732 2.12587 2.13094 2.07998 2.07226 1.90847 1.95726 1.94062 1.89483 1.84637 1.91245 2.19587 2.24834 1.83897 2.28358 1.86155 2.13806 2.28369 1.86146 2.13803 1.93246 2.16071 2.18972 1.93032 2.17387 2.17892 1.91897 1.92817 1.89586 1.89349 1.91477 1.91262 1.90260 1.92573 1.90209 1.88981 1.91875 1.92477 -0.00600 3.13705 3.13996 -0.00017 0.00724 -3.13236 -3.13872 0.00487 0.00078 -3.13791 3.14092 0.00223 0.00351 -3.13813 -3.14099 0.00056 -0.00240 3.12965 3.13923 -0.01191 -0.00296 3.13664 -3.13502 0.00459 -0.77975 1.32298 -2.81218 2.35177 -1.82869 0.31934 -1.00655 2.13396 3.13619 -0.00648 1.08484 -2.05783 3.14083 0.02411 0.00011 -3.11661 3.13903 0.01002 -0.00347 -3.13248 -0.00402 3.13749 3.13649 -0.00519 0.00327 3.11948 -3.13930 -0.02309 0.00553 3.13450 -3.13614 -0.00717 -0.72122 1.35191 -2.81549 2.44894 -1.76112 0.35466 -0.91122 1.17815 -3.00667 2.24471 -1.94910 0.14926 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00003 0.00004 0.00005 0.00005 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00002 -0.00006 -0.00001 -0.00005 -0.00009 -0.00004 -0.00008 0.00006 0.00019 0.00001 0.00014 0.00007 0.00020 0.00010 0.00008 0.00000 -0.00002 -0.00010 -0.00010 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00008 -0.00005 -0.00006 -0.00010 -0.00008 -0.00009 -0.00003 0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00002 0.00003 -0.00004 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00011 -0.00005 -0.00009 -0.00015 -0.00008 -0.00012 0.00007 0.00020 0.00001 0.00014 0.00008 0.00020 0.00010 0.00010 0.00000 -0.00001 -0.00010 -0.00009 0.00000 0.00002 -0.00004 0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 -0.00004 0.00002 -0.00000 2.63560 2.63748 2.06647 2.63594 2.06507 2.63684 2.06659 2.65739 2.07252 2.65386 3.06785 2.06793 3.04483 2.32245 2.33622 2.55216 2.55162 2.56406 2.05190 2.60522 2.05177 2.61020 2.74368 2.74547 2.07135 2.07381 2.07258 2.07265 2.07591 2.07272 2.09823 2.09234 2.09261 2.07862 2.10260 2.10196 2.09395 2.09411 2.09511 2.13464 2.06739 2.08116 2.02996 2.12730 2.12589 2.13094 2.07997 2.07227 1.90850 1.95728 1.94064 1.89486 1.84633 1.91240 2.19587 2.24834 1.83897 2.28358 1.86154 2.13806 2.28369 1.86146 2.13804 1.93246 2.16073 2.18970 1.93032 2.17389 2.17890 1.91900 1.92818 1.89585 1.89352 1.91474 1.91260 1.90261 1.92573 1.90208 1.88982 1.91874 1.92477 -0.00600 3.13705 3.13996 -0.00017 0.00724 -3.13235 -3.13872 0.00487 0.00078 -3.13791 3.14092 0.00223 0.00351 -3.13813 -3.14099 0.00055 -0.00240 3.12961 3.13924 -0.01194 -0.00296 3.13664 -3.13498 0.00462 -0.77987 1.32293 -2.81227 2.35162 -1.82877 0.31922 -1.00648 2.13416 3.13620 -0.00634 1.08491 -2.05763 3.14094 0.02421 0.00011 -3.11661 3.13893 0.00993 -0.00346 -3.13247 -0.00406 3.13749 3.13645 -0.00519 0.00326 3.11948 -3.13930 -0.02308 0.00552 3.13448 -3.13611 -0.00715 -0.72126 1.35189 -2.81552 2.44889 -1.76115 0.35463 -0.91128 1.17816 -3.00669 2.24467 -1.94908 0.14926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000497 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.336821e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3947 1.3957 1.0935 1.3949 1.0928 1.3954 1.0936 1.4062 1.0967 1.4044 1.6234 1.0943 1.6113 1.229 1.2363 1.3505 1.3503 1.3568 1.0858 1.3786 1.0857 1.3813 1.4519 1.4528 1.0961 1.0974 1.0968 1.0968 1.0985 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.2193 119.8821 119.8981 119.0963 120.4701 120.4335 119.9749 119.9838 120.0412 122.3057 118.4531 119.2411 116.3083 121.8862 121.8032 122.0941 119.1738 118.732 109.3475 112.1428 111.1895 108.5656 105.7891 109.5753 125.8139 128.8206 105.3654 130.8395 106.6587 122.5018 130.8456 106.654 122.5004 110.7216 123.7998 125.4616 110.5993 124.5535 124.843 109.9489 110.4758 108.625 108.4888 109.7084 109.5851 109.011 110.3362 108.9815 108.278 109.9362 110.2811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 -0.3436 179.7399 179.9065 -0.01 0.4147 -179.471 -179.8354 0.2788 0.0447 -179.7889 179.9612 0.1277 0.2009 -179.8013 -179.9657 0.0321 -0.1375 179.3155 179.8647 -0.6823 -0.1698 179.7164 -179.6234 0.2629 -44.6766 75.8009 -161.1263 134.7465 -104.776 18.2968 -57.6711 122.2672 179.6903 -0.3714 62.1567 -117.9051 179.9565 1.3817 0.0064 -178.5684 179.8533 0.574 -0.1986 -179.478 -0.2302 179.7649 179.7075 -0.2974 0.1872 178.7331 -179.8687 -1.3228 0.3167 179.5935 -179.6877 -0.4109 -41.3229 77.4585 -161.3159 140.3138 -100.9048 20.3208 -52.2093 67.5029 -172.2698 128.6126 -111.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0209551440 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.4524,.7205,.4012;-3.6569,-.6312,.1163;-2.5844,-1.4027,-.3297;-1.3214,-.8297,-.4707;-1.0749,.5279,-.1698;-2.1887,1.285,.2528;-4.2884,1.3385,.7386;-2.7363,-2.4557,-.5813;-.5144,-1.4506,-.8741;-2.0489,2.3464,.476;.3316,1.2058,-.285;1.6268,.4461,-.1036;3.1845,-1.1417,.3932;3.8538,-.0099,.0594;3.557,-2.1159,.6934;4.9199,.1866,.0083;1.838,-.86,.2812;2.9034,.9431,-.2411;.3793,1.6987,-1.3561;-4.6482,-1.0761,.2293;3.1639,2.331,-.6493;2.7028,2.5166,-1.5969;2.759,2.9997,.0813;4.2194,2.4871,-.7296;.7336,-1.7466,.675;.0115,-1.1898,1.2348;.2712,-2.1511,-.2011;1.1143,-2.5443,1.278;.3455,2.0848,.5021; 0.000000 1.396403 0.000000 2.407418 1.394444 0.000000 2.775644 2.416277 1.394056 0.000000 2.452658 2.844614 2.455877 1.412168 0.000000 1.391955 2.417830 2.778473 2.397425 1.411558 0.000000 1.093056 2.160045 3.399924 3.868666 3.436420 2.155808 0.000000 3.400888 2.159381 1.093199 2.158266 3.439652 3.871495 4.306640 0.000000 3.869332 3.395234 2.140925 1.095244 2.173595 3.399551 4.962181 2.456200 0.000000 2.149196 3.403095 3.871964 3.393094 2.161688 1.093591 2.469859 4.964944 4.312176 0.000000 3.876176 4.409453 3.912704 2.628680 1.565580 2.578270 4.733886 4.786039 2.849393 2.747159 0.000000 5.111541 5.396831 4.604693 3.233290 2.703719 3.922856 6.041108 5.261676 2.962382 4.178241 1.512468 0.000000 6.893197 6.865995 5.819879 4.598593 4.609445 5.897483 7.881325 6.142702 3.922156 6.289867 3.756309 2.279130 0.000000 7.350526 7.536513 6.598579 5.266453 4.963221 6.182723 8.280985 7.058453 4.693370 6.369263 3.741981 2.279048 1.356549 0.000000 7.567184 7.387678 6.266763 5.177703 5.402705 6.691331 8.572390 6.430154 4.413156 7.168397 4.732255 3.305264 1.085316 2.219236 0.000000 8.398521 8.616392 7.678234 6.341672 6.007187 7.197179 9.308804 8.120836 5.743782 7.310830 4.709333 3.305273 2.219061 1.085334 2.761933 0.000000 5.522724 5.502113 4.497261 3.247793 3.257988 4.562494 6.524996 4.920855 2.686485 5.042519 2.618634 1.377852 1.380216 2.198880 2.168469 3.266207 0.000000 6.392060 6.756004 5.968817 4.587439 4.000573 5.127468 7.269025 6.593490 4.220394 5.197042 2.585605 1.376863 2.197179 1.379008 3.264602 2.168126 2.158441 0.000000 4.327456 4.887457 4.410887 3.173174 2.211989 3.058532 5.128863 5.250358 3.308935 3.110047 1.180000 2.166521 4.358523 4.122451 5.371112 4.976447 3.369720 2.860961 0.000000 2.165062 1.092498 2.163003 3.408589 3.937109 3.409523 2.493901 2.493103 4.294920 4.304812 5.501843 6.465584 7.834749 8.570295 8.283904 9.653679 6.490061 7.831104 5.957301 0.000000 6.890013 7.475527 6.861900 5.489966 4.631261 5.527960 7.645124 7.597996 5.280227 5.332883 3.069331 2.492688 3.625890 2.541323 4.661802 2.848647 3.578581 1.470000 2.941594 8.567955 0.000000 6.716041 7.299979 6.702372 5.353550 4.501455 5.372688 7.464591 7.439047 5.158649 5.187006 3.010351 2.770372 4.192331 3.232849 5.237828 3.594599 3.959338 2.086720 2.475007 8.383380 1.070000 0.000000 6.624035 7.372058 6.935524 5.622992 4.568523 5.239187 7.270273 7.771623 5.606466 4.868070 3.040463 2.799412 4.174813 3.202600 5.213459 3.547998 3.973012 2.086720 3.069420 8.455815 1.070000 1.747303 0.000000 7.953337 8.513209 7.847430 6.462857 5.672871 6.593480 8.709607 8.534349 6.159144 6.384714 4.117579 3.358461 3.936979 2.644117 4.863230 2.515467 4.230313 2.086720 3.969897 9.604733 1.070000 1.747303 1.747303 0.000000 4.866634 4.564285 3.483791 2.525174 3.026154 4.231910 5.894303 3.757887 2.011153 4.953277 3.130476 2.492361 2.540125 3.623591 2.847523 4.659090 1.470000 3.575153 4.015068 5.441750 4.928196 5.216734 5.194374 5.661077 0.000000 4.042541 3.875499 3.038290 2.194251 2.470469 3.453928 5.012712 3.528592 2.188987 4.162402 2.854986 2.660170 3.283115 4.187719 3.704308 5.243271 2.086720 3.884692 3.897561 4.768300 5.087606 5.385094 5.141080 5.923251 1.070000 0.000000 4.740617 4.223796 2.954801 2.086894 2.998258 4.250155 5.818084 3.046734 1.249282 5.105743 3.358438 2.931272 3.139982 4.181773 3.405592 5.207639 2.086720 4.062503 4.020728 5.053853 5.353287 5.445026 5.727014 6.113938 1.070000 1.747303 0.000000 5.681799 5.270108 4.191465 3.454091 4.040695 5.159959 6.675122 4.276974 2.912084 5.879535 4.137523 3.333767 2.652521 3.925903 2.547959 4.853119 2.086720 4.203634 5.047935 6.038441 5.628887 6.033356 5.905315 6.243968 1.070000 1.747303 1.747303 0.000000 4.036728 4.852214 4.630195 3.495550 2.211989 2.669066 4.699535 5.593481 3.890004 2.408773 1.180000 2.166521 4.299069 4.109975 5.291130 4.977201 3.308767 2.898108 1.898197 5.916333 3.054491 3.185862 2.615160 4.084868 3.854861 3.372092 4.294440 4.756234 0.000000 C11H15BN2 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:3.676,.9947,-.4625;4.0163,-.2685,.0259;3.0213,-1.0774,.5737;1.7011,-.6315,.6143;1.3188,.6304,.1088;2.3558,1.4332,-.4133;4.4496,1.643,-.882;3.2783,-2.0577,.9835;.9549,-1.2696,1.0996;2.1092,2.4274,-.7962;-.1546,1.1598,.1067;-1.3561,.2443,.0304;-2.7219,-1.561,-.2344;-3.5166,-.4722,-.0823;-2.9803,-2.604,-.3868;-4.5987,-.3882,-.0716;-1.4165,-1.1199,-.1538;-2.6817,.6134,.0791;-.2824,1.7993,1.0901;5.0522,-.6141,-.009;-3.0994,2.0098,.2696;-2.6854,2.3845,1.1824;-2.7495,2.6018,-.5502;-4.1672,2.0596,.3154;-.2139,-1.9291,-.3982;.4588,-1.3867,-1.0292;.2663,-2.1447,.5333;-.4915,-2.845,-.8768;-.242,1.9041,-.8047; 1.6229817 0.4062642 0.3365588 -14.52700 -14.52645 -10.36906 -10.35662 -10.35488 -10.34734 -10.33327 -10.27323 -10.27078 -10.26977 -10.26391 -10.26268 -10.24966 -6.74528 -1.15095 -1.03633 -0.91523 -0.89683 -0.85368 -0.81934 -0.80142 -0.79465 -0.72330 -0.70450 -0.67411 -0.65507 -0.64343 -0.60397 -0.58933 -0.57469 -0.56487 -0.55152 -0.54841 -0.54131 -0.51541 -0.50634 -0.50434 -0.49487 -0.48756 -0.46247 -0.44606 -0.42375 -0.39946 -0.39525 -0.38546 -0.36989 -0.34373 -0.32047 -0.29752 -0.27124 0.06930 0.08482 0.09124 0.09378 0.13226 0.14414 0.15275 0.17211 0.18331 0.18495 0.19419 0.19977 0.20958 0.21311 0.22023 0.22862 0.24178 0.25889 0.26245 0.26396 0.28660 0.29136 0.30773 0.32681 0.33066 0.35236 0.36234 0.38854 0.39838 0.40362 0.41397 0.42020 0.42731 0.43188 0.44577 0.46307 0.47251 0.48286 0.48948 0.49934 0.51571 0.53981 0.54840 0.54897 0.55322 0.56520 0.58395 0.59140 0.60097 0.60711 0.62743 0.64029 0.65183 0.65932 0.66612 0.67618 0.69116 0.69842 0.70390 0.72414 0.72836 0.73595 0.74895 0.75131 0.75561 0.76136 0.77256 0.77597 0.77775 0.78566 0.79125 0.79773 0.81300 0.81746 0.82503 0.83049 0.83784 0.84739 0.85402 0.87500 0.88387 0.88455 0.90307 0.92382 0.93807 0.95114 0.96970 0.98614 0.99561 0.99820 1.03035 1.03517 1.05759 1.06663 1.11726 1.16814 1.18344 1.19593 1.22437 1.23157 1.25134 1.26394 1.29320 1.30579 1.31631 1.32931 1.34139 1.36736 1.37140 1.38478 1.39435 1.42032 1.43572 1.44583 1.54719 1.57530 1.58248 1.60220 1.60982 1.61900 1.64237 1.66323 1.67553 1.68694 1.69587 1.71785 1.73097 1.74888 1.76550 1.78051 1.80166 1.81127 1.82811 1.83211 1.84103 1.84614 1.86005 1.86683 1.87718 1.88484 1.89318 1.90824 1.91679 1.92302 1.92975 1.93575 1.94659 1.95612 1.97517 1.99125 2.01585 2.05038 2.05353 2.06603 2.06949 2.09065 2.11399 2.12285 2.12782 2.15374 2.16184 2.17678 2.19024 2.20786 2.23094 2.25495 2.26131 2.26698 2.28391 2.29826 2.31217 2.32721 2.35608 2.38565 2.40143 2.42197 2.43514 2.44648 2.44938 2.46791 2.48816 2.50299 2.50871 2.54692 2.55817 2.58821 2.59741 2.66485 2.67895 2.70245 2.73124 2.73699 2.74172 2.75571 2.77864 2.79982 2.82140 2.83960 2.84387 2.85760 2.87198 2.89898 2.90686 2.92813 2.96688 2.99007 3.00509 3.01563 3.03562 3.04128 3.08576 3.09866 3.16423 3.20092 3.21055 3.30470 3.35292 3.41206 3.45489 3.58714 3.73750 1-A. -6.2779 -2.9695 -0.5693 6.9680 -69.9523 -76.9811 -88.5225 -3.1269 -1.5454 -0.3890 8.5330 1.5042 -10.0372 -3.1269 -1.5454 -0.3890 -90.4668 -22.5795 -1.2542 -23.6176 8.3470 -4.4749 -9.0452 -4.0721 -3.4216 -9.9219 -3015.5793 -869.1589 -189.0538 -47.1772 -30.9636 -5.2722 1.7743 -6.5712 2.0992 -640.6065 -636.6788 -183.0104 -8.1247 0.4059 -9.9392 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3524,.0396,.4689;-3.3737,-.8345,-.6177;-2.234,-.9563,-1.4127;-1.0934,-.2096,-1.1152;-1.0383,.676,-.0243;-2.2013,.7746,.7567;-4.2391,.1462,1.0998;-2.2359,-1.6348,-2.2704;-.2125,-.3223,-1.7588;-2.2006,1.4489,1.6186;.2997,1.5276,.3222;1.5871,.5642,.2196;2.9861,-1.1533,.5872;3.5619,-.3471,-.3399;3.3317,-2.08,1.0352;4.5116,-.4283,-.8599;1.7789,-.5756,.9182;2.6853,.6986,-.5544;.4576,2.4748,-.4449;-4.2713,-1.4152,-.8443;2.9168,1.8008,-1.4722;2.0543,1.9205,-2.138;3.0617,2.7372,-.9187;3.8134,1.5811,-2.0643;.8157,-1.1177,1.8596;.3915,-.2961,2.4497;-.0037,-1.6155,1.3234;1.3248,-1.8292,2.5211;.2787,1.938,1.4882; 0.000000 1.394701 0.000000 2.404775 1.394881 0.000000 2.770260 2.416107 1.395352 0.000000 2.450106 2.843876 2.453939 1.406228 0.000000 1.395696 2.419221 2.775513 2.387516 1.404364 0.000000 1.093528 2.158865 3.398359 3.863748 3.433586 2.159931 0.000000 3.399066 2.160166 1.093591 2.161202 3.437859 3.869057 4.306173 0.000000 3.866783 3.399581 2.146638 1.096734 2.164959 3.389128 4.960304 2.465418 0.000000 2.152782 3.404552 3.869729 3.383805 2.155748 1.094301 2.474220 4.963299 4.300716 0.000000 3.946281 4.467277 3.949608 2.650449 1.623440 2.647796 4.807685 4.811599 2.831108 2.817472 0.000000 4.973501 5.221769 4.424644 3.092843 2.639110 3.832098 5.907172 5.064691 2.817557 4.133578 1.611257 0.000000 6.450813 6.480758 5.593594 4.520067 4.462773 5.536690 7.359049 5.972197 4.052816 5.893798 3.804523 2.245475 0.000000 6.972130 6.958216 5.925756 4.721409 4.723187 5.972906 7.948106 6.244932 4.032363 6.345686 3.820365 2.245756 1.356842 0.000000 7.034942 7.017539 6.183264 5.263488 5.274060 6.232272 7.891664 6.490283 4.843289 6.587879 4.766220 3.271233 1.085819 2.224165 0.000000 7.989102 7.899393 6.788744 5.615018 5.720049 7.008797 8.985839 6.998076 4.809988 7.397285 4.791972 3.271527 2.224157 1.085750 2.777012 0.000000 5.187464 5.382801 4.656300 3.538122 3.223568 4.206088 6.063871 5.235163 3.345983 4.519449 2.639470 1.350545 1.378625 2.194107 2.165248 3.263558 0.000000 6.159108 6.250216 5.260671 3.926539 3.761235 5.060029 7.140683 5.710248 3.299985 5.399717 2.673398 1.350257 2.196160 1.381256 3.265775 2.167559 2.147922 0.000000 4.613082 5.065502 4.466904 3.171863 2.376976 3.376977 5.465090 5.241688 3.162114 3.517974 1.228990 2.316794 4.541078 4.196532 5.585472 5.003474 3.592837 2.851262 0.000000 2.164510 1.092790 2.164284 3.409628 3.936665 3.412169 2.493664 2.494954 4.301627 4.307684 5.560059 6.274587 7.401841 7.921715 7.860031 8.838107 6.357291 7.276365 6.136186 0.000000 6.794953 6.873440 5.842535 4.500053 4.359377 5.675893 7.782008 6.244178 3.792364 5.988665 3.184909 2.481773 3.601716 2.512298 4.638939 2.808358 3.557483 1.452840 2.749052 7.899631 0.000000 6.290090 6.274040 5.214499 3.935892 3.947218 5.272794 7.296465 5.573388 3.211273 5.695457 3.047220 2.759685 4.212228 3.263100 5.263537 3.631550 3.955519 2.097347 2.392354 7.267226 1.096115 0.000000 7.095273 7.366262 6.475386 5.097789 4.675339 5.861598 8.005631 7.000422 4.559291 5.982433 3.260643 2.862171 4.172452 3.177770 5.205412 3.482214 3.999306 2.104880 2.659887 8.427359 1.097415 1.780086 0.000000 7.755131 7.718955 6.590486 5.308917 5.340459 6.692232 8.770099 6.854099 4.463717 7.053362 4.247933 3.347680 3.897706 2.599029 4.821111 2.444511 4.205481 2.081206 3.831846 8.707961 1.096761 1.793092 1.792795 0.000000 4.543750 4.875223 4.476026 3.649450 3.194326 3.728187 5.265522 5.161043 3.844783 3.967763 3.102818 2.472560 2.516165 3.601879 2.817155 4.640135 1.451888 3.552720 4.283050 5.768564 4.902333 5.171578 5.255843 5.627385 0.000000 4.248873 4.886254 4.716725 3.862744 3.018303 3.276529 4.843657 5.565466 4.251650 3.233421 2.803694 2.672608 3.306840 4.223226 3.718555 5.286354 2.085284 3.908378 4.007588 5.817565 5.114185 5.359543 5.260894 5.967391 1.096798 0.000000 3.831828 3.966673 3.591001 3.018393 2.852703 3.295968 4.592655 4.230652 3.348989 3.782068 3.312689 2.915559 3.113637 4.133908 3.379951 5.154056 2.103168 4.013983 4.479965 4.790713 5.292985 5.359088 5.776701 6.022127 1.098528 1.779181 0.000000 5.438738 5.737364 5.376077 4.657596 4.282468 4.725112 6.072899 5.972836 4.790723 4.897859 4.141764 3.330763 2.637503 3.922528 2.509638 4.852719 2.084941 4.207021 5.298402 6.543191 5.626453 6.024843 5.975010 6.232913 1.096836 1.796219 1.801420 0.000000 4.222269 5.045932 4.806869 3.643165 2.369556 2.835332 4.875683 5.763238 3.986625 2.530446 1.236268 2.282217 4.206884 4.398093 5.066635 5.387963 2.982252 3.391209 2.014171 6.114441 3.967635 4.037598 3.765235 5.024156 3.124664 2.434885 3.568557 4.043902 0.000000 C11H15BN2 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:3.6462,-.1531,-.5303;3.7365,.0524,.8462;2.6075,.4828,1.5432;1.409,.7007,.8627;1.2842,.4979,-.5232;2.4383,.0635,-1.1952;4.5237,-.4889,-1.0898;2.6629,.6518,2.6223;.5379,1.0421,1.4348;2.3845,-.1114,-2.2741;-.1196,.739,-1.3022;-1.3211,.0826,-.4526;-2.5675,-1.4362,.6346;-3.214,-.2457,.7103;-2.831,-2.4136,1.0272;-4.1558,.0222,1.1794;-1.4121,-1.2134,-.0838;-2.4304,.6737,.0406;-.361,1.9333,-1.4629;4.6791,-.12,1.3716;-2.759,2.079,-.1266;-1.9129,2.7008,.188;-2.9803,2.2989,-1.1787;-3.6366,2.3092,.4896;-.4018,-2.2117,-.3851;-.0462,-2.0616,-1.4117;.4543,-2.1059,.2951;-.8456,-3.2098,-.2852;-.128,.1638,-2.3964; 1.3840019 0.4226111 0.3918055 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= 285 285 285 285 285 MxSgAt= 29 MxSgA2= 29. 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 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= 285 285 285 285 285 MxSgAt= 29 MxSgA2= 29. 1 -2.46990221e+00 -1.16828916e+00 -2.23966291e-01 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 6 6 6 6 6 6 1 1 1 1 5 6 6 6 1 1 7 7 1 1 6 1 1 1 6 1 1 1 1 -0.002304406 -0.002333929 -0.001933068 -0.000355735 0.000738203 0.002113530 -0.000462124 0.000831349 -0.001391561 -0.027514447 0.017734978 -0.026180941 -0.019117711 -0.019636582 0.002919349 0.006103748 -0.005259417 0.000128228 -0.000260982 0.000060262 -0.000061545 -0.000593765 -0.000672376 -0.000475307 -0.031604649 0.023168361 -0.017893209 0.000662223 -0.000066120 0.000903535 -0.022816794 0.014830401 -0.004426101 0.059741389 -0.045087682 0.012392850 -0.001880720 0.000691095 -0.001913374 -0.003454524 0.000125876 -0.000817385 -0.000663889 -0.000509223 0.000317909 0.000123542 0.000969294 -0.000192255 -0.015132684 0.014137596 0.004089104 -0.017680949 0.010614564 -0.005146085 0.005443797 0.013484989 -0.022541108 -0.000157736 -0.000131953 0.000306558 -0.002926118 -0.028608771 0.008613322 -0.009959750 0.003664290 -0.016631187 -0.008968800 0.012481846 0.012758792 0.019327105 0.000788712 -0.000816918 0.049316840 -0.003964348 0.011361279 -0.007914227 0.004868675 0.008629125 0.013860576 -0.020969095 0.008064359 0.012183576 -0.013217900 0.013138638 0.007007216 0.021266904 0.014683468 0.059741389 0.014905312 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -561.978615261637 -561.978615859541 -0.000000597904 -561.978615907541 -0.000000048000 -561.978615909220 -0.000000001679 -561.978615909908 -0.000000000688 -561.978615909920 -0.000000000012 -561.978615909924 -0.000000000004 -561.978615910 7 5.554923920946e+02 -2.985423227229e+03 1.025223080179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694288 LenY= 1572612622 Requested convergence on RMS density matrix=1.00D-08 within 32 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT15517.300S Tue Oct 1 19:46:00 2024 Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H H -0.010189 -0.036478 -0.009354 -0.122058 0.081912 -0.073311 0.003604 -0.006767 -0.005117 0.002637 -0.301624 0.367678 0.050420 0.051665 0.056745 0.057556 -0.320337 -0.321225 -0.066474 0.003234 0.151983 0.073062 0.074442 0.039213 0.159909 0.101850 0.048902 0.030209 -0.082085 -0.00000 -14.53104 -14.52841 -10.36581 -10.35843 -10.35775 -10.35580 -10.34814 -10.27565 -10.27374 -10.27333 -10.26929 -10.26467 -10.25180 -6.76557 -1.16250 -1.04551 -0.91490 -0.89854 -0.85745 -0.80442 -0.80326 -0.79980 -0.73013 -0.69936 -0.65926 -0.65782 -0.64539 -0.59866 -0.58626 -0.57343 -0.55465 -0.55269 -0.54960 -0.54425 -0.50602 -0.50262 -0.50134 -0.49666 -0.48749 -0.47271 -0.44312 -0.43109 -0.39362 -0.38802 -0.38469 -0.36667 -0.34759 -0.32048 -0.30215 -0.28326 0.06837 0.08040 0.08817 0.09436 0.12846 0.14226 0.15296 0.16956 0.17945 0.18732 0.19535 0.20029 0.20164 0.20885 0.22346 0.22652 0.23389 0.25089 0.25493 0.26218 0.27360 0.29626 0.30823 0.31210 0.32507 0.33610 0.35065 0.38929 0.39388 0.39609 0.40545 0.41849 0.41917 0.44049 0.45967 0.46459 0.47909 0.48388 0.48516 0.50364 0.51576 0.52904 0.53393 0.54120 0.54708 0.56516 0.57535 0.58385 0.59005 0.60024 0.60625 0.61742 0.64040 0.64763 0.67101 0.67655 0.67937 0.68657 0.69734 0.70487 0.71408 0.73025 0.73537 0.73747 0.74586 0.75097 0.76031 0.76687 0.76794 0.77455 0.78342 0.78751 0.79563 0.80440 0.81102 0.81844 0.82737 0.83569 0.84425 0.84982 0.86169 0.87811 0.89196 0.89560 0.92359 0.92502 0.94552 0.96125 0.98719 1.00459 1.03841 1.05408 1.08189 1.08339 1.12153 1.15359 1.17719 1.19105 1.20491 1.23626 1.25331 1.25795 1.27927 1.29324 1.31267 1.32267 1.32942 1.36288 1.37371 1.38472 1.39969 1.41142 1.41547 1.43214 1.46033 1.53256 1.56590 1.57996 1.59003 1.61106 1.61966 1.63015 1.64870 1.65599 1.69225 1.70582 1.71173 1.74225 1.75523 1.78544 1.79386 1.79708 1.80143 1.80801 1.84193 1.85204 1.85973 1.86294 1.86640 1.87277 1.88029 1.88369 1.89333 1.89802 1.91205 1.93063 1.93521 1.94751 1.96193 1.97968 1.99863 2.02678 2.05518 2.05631 2.05906 2.08963 2.09123 2.10078 2.10618 2.11748 2.12891 2.14397 2.16030 2.16635 2.19492 2.20474 2.21169 2.22874 2.25776 2.26770 2.30092 2.32519 2.34889 2.36920 2.39457 2.40279 2.41123 2.42566 2.43502 2.43894 2.45903 2.46465 2.48435 2.49495 2.50594 2.54297 2.54751 2.59749 2.64587 2.64826 2.65825 2.71086 2.72411 2.74311 2.74905 2.77188 2.79044 2.79718 2.82734 2.83101 2.84015 2.84791 2.86674 2.88529 2.93931 2.96530 2.98527 2.99633 3.00372 3.01402 3.02760 3.04216 3.10351 3.16753 3.21832 3.23094 3.34505 3.43375 3.45427 3.58345 3.72672 1-A. Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H H -0.008225 -0.040244 -0.005600 -0.089670 0.040406 -0.084071 0.004665 0.001136 -0.012892 0.003087 -0.144013 0.247859 0.050091 0.043865 0.058594 0.058376 -0.276868 -0.276604 -0.116022 0.005501 0.083762 0.093038 0.085940 0.048593 0.106180 0.090019 0.087666 0.049461 -0.104029 -0.00000 -2.32023044e+00 -9.84306272e-01 1.11010932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8974 -2.5019 2.8216 7.0000 -72.1364 -77.6697 -88.2104 -4.7310 -3.6212 2.8999 7.2024 1.6692 -8.8716 -4.7310 -3.6212 2.8999 -63.1243 -23.0301 20.1072 -35.7370 2.7125 16.3483 -1.0590 -6.4709 7.3508 5.7520 -2726.3828 -687.8168 -540.0977 -88.1028 -60.0958 -10.9960 7.0524 0.3799 22.3635 -593.1180 -549.3585 -216.7705 -5.0206 -12.1395 -3.3495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -561.9786159 3.452E-9 1.699E-6 5.1695363,-4.9756377,-0.1938986,1.2784879,-4.1016335,-4.1122721 C01 [X(C11H15B1N2)] 2.4376014 -1.2809215 -0.044834 0.000000761 0.000000098 -0.000000483 0.000000182 -0.000000466 -0.000001355 -0.000000990 -0.000001402 -0.000001270 0.000002833 0.000002627 0.000002186 0.000001042 0.000000603 -0.000000636 -0.000002174 -0.000000538 0.000000450 0.000000106 0.000000218 -0.000000501 0.000000430 0.000000168 -0.000000278 -0.000001309 -0.000000767 -0.000000490 -0.000000294 -0.000000221 -0.000000330 0.000000354 -0.000000430 -0.000004250 -0.000001344 -0.000004161 0.000000636 -0.000001560 -0.000000946 0.000003078 0.000000769 0.000000724 -0.000002507 0.000000087 -0.000000235 0.000000075 0.000000463 0.000000409 0.000001689 0.000001767 0.000003475 -0.000002176 -0.000002349 -0.000001220 0.000003911 -0.000002014 0.000000333 0.000003503 0.000000038 0.000000037 -0.000000387 -0.000004486 0.000001843 0.000000237 0.000005020 -0.000001025 -0.000001479 0.000003128 0.000000189 -0.000000763 -0.000000539 0.000000121 0.000000801 -0.000002904 -0.000002796 -0.000001903 0.000000181 0.000000757 0.000001370 0.000001870 0.000000868 -0.000000415 0.000000001 0.000000667 0.000000634 0.000000929 0.000001068 0.000000650 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3524,.0396,.4689;-3.3737,-.8345,-.6177;-2.234,-.9563,-1.4127;-1.0934,-.2096,-1.1152;-1.0383,.676,-.0243;-2.2013,.7746,.7567;-4.2391,.1462,1.0998;-2.2359,-1.6348,-2.2704;-.2125,-.3223,-1.7588;-2.2006,1.4489,1.6186;.2997,1.5276,.3222;1.5871,.5642,.2196;2.9861,-1.1533,.5872;3.5619,-.3471,-.3399;3.3317,-2.08,1.0352;4.5116,-.4283,-.8599;1.7789,-.5756,.9182;2.6853,.6986,-.5544;.4576,2.4748,-.4449;-4.2713,-1.4152,-.8443;2.9168,1.8008,-1.4722;2.0543,1.9205,-2.138;3.0617,2.7372,-.9187;3.8134,1.5811,-2.0643;.8157,-1.1177,1.8596;.3915,-.2961,2.4497;-.0037,-1.6155,1.3234;1.3248,-1.8292,2.5211;.2787,1.938,1.4882; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 81 C1[X(C11H15BN2)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3524,.0396,.4689;-3.3737,-.8345,-.6177;-2.234,-.9563,-1.4127;-1.0934,-.2096,-1.1152;-1.0383,.676,-.0243;-2.2013,.7746,.7567;-4.2391,.1462,1.0998;-2.2359,-1.6348,-2.2704;-.2125,-.3223,-1.7588;-2.2006,1.4489,1.6186;.2997,1.5276,.3222;1.5871,.5642,.2196;2.9861,-1.1533,.5872;3.5619,-.3471,-.3399;3.3317,-2.08,1.0352;4.5116,-.4283,-.8599;1.7789,-.5756,.9182;2.6853,.6986,-.5544;.4576,2.4748,-.4449;-4.2713,-1.4152,-.8443;2.9168,1.8008,-1.4722;2.0543,1.9205,-2.138;3.0617,2.7372,-.9187;3.8134,1.5811,-2.0643;.8157,-1.1177,1.8596;.3915,-.2961,2.4497;-.0037,-1.6155,1.3234;1.3248,-1.8292,2.5211;.2787,1.938,1.4882; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_HAT_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3947 1.3957 1.0935 1.3949 1.0928 1.3954 1.0936 1.4062 1.0967 1.4044 1.6234 1.0943 1.6113 1.229 1.2363 1.3505 1.3503 1.3568 1.0858 1.3786 1.0857 1.3813 1.4519 1.4528 1.0961 1.0974 1.0968 1.0968 1.0985 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.2193 119.8821 119.8981 119.0963 120.4701 120.4335 119.9749 119.9838 120.0412 122.3057 118.4531 119.2411 116.3083 121.8862 121.8032 122.0941 119.1738 118.732 109.3475 112.1428 111.1895 108.5656 105.7891 109.5753 125.8139 128.8206 105.3654 130.8395 106.6587 122.5018 130.8456 106.654 122.5004 110.7216 123.7998 125.4616 110.5993 124.5535 124.843 109.9489 110.4758 108.625 108.4888 109.7084 109.5851 109.011 110.3362 108.9815 108.278 109.9362 110.2811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 24 -0.3436 179.7399 179.9065 -0.01 0.4147 -179.471 -179.8354 0.2788 0.0447 -179.7889 179.9612 0.1277 0.2009 -179.8013 -179.9657 0.0321 -0.1375 179.3155 179.8647 -0.6823 -0.1698 179.7164 -179.6234 0.2629 -44.6766 75.8009 -161.1263 134.7465 -104.776 18.2968 -57.6711 122.2672 179.6903 -0.3714 62.1567 -117.9051 179.9565 1.3817 0.0064 -178.5684 179.8533 0.574 -0.1986 -179.478 -0.2302 179.7649 179.7075 -0.2974 0.1872 178.7331 -179.8687 -1.3228 0.3167 179.5935 -179.6877 -0.4109 -41.3229 77.4585 -161.3159 140.3138 -100.9048 20.3208 -52.2093 67.5029 -172.2698 128.6126 -111.6752 8.5521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00071 0.00126 0.00185 0.00290 0.00856 0.01025 0.01214 0.01252 0.01381 0.01788 0.01832 0.01880 0.02202 0.02534 0.02549 0.02668 0.02904 0.03095 0.03821 0.04001 0.04294 0.04975 0.05899 0.05963 0.05988 0.06141 0.06837 0.09806 0.10188 0.10569 0.10929 0.11450 0.11953 0.12152 0.12667 0.13433 0.13553 0.14562 0.15185 0.15853 0.17753 0.17936 0.18176 0.18512 0.18690 0.19342 0.19539 0.20134 0.20435 0.20885 0.22350 0.22590 0.24488 0.27406 0.28807 0.30956 0.34597 0.35002 0.35169 0.35264 0.35388 0.35428 0.35494 0.35866 0.36017 0.36073 0.36335 0.36716 0.38244 0.38354 0.38526 0.42198 0.42615 0.43020 0.44644 0.47594 0.48438 0.48721 0.49189 0.52206 0.59821 Angle between quadratic step and forces= 75.37 degrees. 1 2 0.00018907 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.63560 2.63748 2.06647 2.63594 2.06507 2.63683 2.06659 2.65739 2.07253 2.65386 3.06786 2.06793 3.04483 2.32246 2.33621 2.55216 2.55162 2.56406 2.05190 2.60522 2.05177 2.61020 2.74367 2.74547 2.07136 2.07381 2.07258 2.07265 2.07592 2.07272 2.09822 2.09234 2.09262 2.07862 2.10260 2.10196 2.09396 2.09411 2.09511 2.13464 2.06740 2.08115 2.02996 2.12732 2.12587 2.13094 2.07998 2.07226 1.90847 1.95726 1.94062 1.89483 1.84637 1.91245 2.19587 2.24834 1.83897 2.28358 1.86155 2.13806 2.28369 1.86146 2.13803 1.93246 2.16071 2.18972 1.93032 2.17387 2.17892 1.91897 1.92817 1.89586 1.89349 1.91477 1.91262 1.90260 1.92573 1.90209 1.88981 1.91875 1.92477 -0.00600 3.13705 3.13996 -0.00017 0.00724 -3.13236 -3.13872 0.00487 0.00078 -3.13791 3.14092 0.00223 0.00351 -3.13813 -3.14099 0.00056 -0.00240 3.12965 3.13923 -0.01191 -0.00296 3.13664 -3.13502 0.00459 -0.77975 1.32298 -2.81218 2.35177 -1.82869 0.31934 -1.00655 2.13396 3.13619 -0.00648 1.08484 -2.05783 3.14083 0.02411 0.00011 -3.11661 3.13903 0.01002 -0.00347 -3.13248 -0.00402 3.13749 3.13649 -0.00519 0.00327 3.11948 -3.13930 -0.02309 0.00553 3.13450 -3.13614 -0.00717 -0.72122 1.35191 -2.81549 2.44894 -1.76112 0.35466 -0.91122 1.17815 -3.00667 2.24471 -1.94910 0.14926 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00000 0.00004 0.00004 -0.00016 -0.00010 -0.00012 -0.00020 -0.00014 -0.00016 0.00011 0.00023 0.00006 0.00018 0.00010 0.00023 0.00010 0.00008 0.00000 -0.00002 -0.00011 -0.00011 -0.00000 -0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00000 0.00004 0.00004 -0.00016 -0.00010 -0.00012 -0.00020 -0.00014 -0.00016 0.00011 0.00023 0.00006 0.00018 0.00010 0.00023 0.00010 0.00008 0.00000 -0.00002 -0.00011 -0.00011 -0.00000 -0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00005 0.00001 -0.00002 2.63560 2.63748 2.06647 2.63594 2.06507 2.63684 2.06659 2.65738 2.07252 2.65387 3.06785 2.06793 3.04484 2.32245 2.33622 2.55216 2.55162 2.56406 2.05190 2.60522 2.05177 2.61020 2.74367 2.74547 2.07135 2.07381 2.07258 2.07265 2.07591 2.07272 2.09823 2.09234 2.09261 2.07862 2.10260 2.10197 2.09396 2.09411 2.09511 2.13464 2.06738 2.08116 2.02996 2.12730 2.12589 2.13094 2.07997 2.07226 1.90849 1.95728 1.94063 1.89485 1.84632 1.91242 2.19587 2.24835 1.83897 2.28358 1.86154 2.13806 2.28369 1.86146 2.13804 1.93246 2.16072 2.18970 1.93032 2.17389 2.17890 1.91899 1.92818 1.89585 1.89351 1.91474 1.91260 1.90260 1.92573 1.90208 1.88982 1.91874 1.92478 -0.00600 3.13705 3.13996 -0.00018 0.00724 -3.13236 -3.13872 0.00487 0.00078 -3.13790 3.14092 0.00223 0.00351 -3.13812 -3.14099 0.00056 -0.00241 3.12960 3.13922 -0.01195 -0.00296 3.13664 -3.13498 0.00462 -0.77992 1.32287 -2.81231 2.35157 -1.82883 0.31918 -1.00644 2.13420 3.13624 -0.00630 1.08494 -2.05760 3.14094 0.02420 0.00011 -3.11662 3.13893 0.00991 -0.00347 -3.13249 -0.00406 3.13748 3.13646 -0.00519 0.00326 3.11950 -3.13930 -0.02306 0.00553 3.13450 -3.13611 -0.00714 -0.72123 1.35191 -2.81549 2.44890 -1.76114 0.35465 -0.91127 1.17816 -3.00669 2.24466 -1.94909 0.14924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000583 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.364342e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 14 14 17 18 21 21 21 25 25 25 2 6 7 3 20 4 8 5 9 6 11 10 12 19 29 17 18 14 15 17 16 18 25 21 22 23 24 26 27 28 1.3947 1.3957 1.0935 1.3949 1.0928 1.3954 1.0936 1.4062 1.0967 1.4044 1.6234 1.0943 1.6113 1.229 1.2363 1.3505 1.3503 1.3568 1.0858 1.3786 1.0857 1.3813 1.4519 1.4528 1.0961 1.0974 1.0968 1.0968 1.0985 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 19 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 18 18 18 22 22 23 17 17 17 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 20 20 4 8 8 5 9 9 6 11 11 5 10 10 12 19 29 19 29 29 17 18 18 15 17 17 16 18 18 13 25 25 14 21 21 22 23 24 23 24 24 26 27 28 27 28 28 120.2193 119.8821 119.8981 119.0963 120.4701 120.4335 119.9749 119.9838 120.0412 122.3057 118.4531 119.2411 116.3083 121.8862 121.8032 122.0941 119.1738 118.732 109.3475 112.1428 111.1895 108.5656 105.7891 109.5753 125.8139 128.8206 105.3654 130.8395 106.6587 122.5018 130.8456 106.654 122.5004 110.7216 123.7998 125.4616 110.5993 124.5535 124.843 109.9489 110.4758 108.625 108.4888 109.7084 109.5851 109.011 110.3362 108.9815 108.278 109.9362 110.2811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 20 20 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 19 19 29 29 11 11 18 18 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 12 12 12 13 13 13 12 12 12 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 25 25 25 25 25 25 21 21 21 21 21 3 20 3 20 5 10 5 10 4 8 4 8 5 9 5 9 6 11 6 11 1 10 1 10 12 19 29 12 19 29 17 18 17 18 17 18 13 25 13 25 14 21 14 21 16 18 16 18 12 25 12 25 12 21 12 21 26 27 28 26 27 28 22 23 24 22 23 -0.3436 179.7399 179.9065 -0.01 0.4147 -179.471 -179.8354 0.2788 0.0447 -179.7889 179.9612 0.1277 0.2009 -179.8013 -179.9657 0.0321 -0.1375 179.3155 179.8647 -0.6823 -0.1698 179.7164 -179.6234 0.2629 -44.6766 75.8009 -161.1263 134.7465 -104.776 18.2968 -57.6711 122.2672 179.6903 -0.3714 62.1567 -117.9051 179.9565 1.3817 0.0064 -178.5684 179.8533 0.574 -0.1986 -179.478 -0.2302 179.7649 179.7075 -0.2974 0.1872 178.7331 -179.8687 -1.3228 0.3167 179.5935 -179.6877 -0.4109 -41.3229 77.4585 -161.3159 140.3138 -100.9048 20.3208 -52.2093 67.5029 -172.2698 128.6126 -111.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 271 A 271 455 285 50 50 842.7505027564 29 29 29 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 Grimme-D2 -0.0213637102 0.000000 1.394701 0.000000 2.404775 1.394881 0.000000 2.770260 2.416107 1.395352 0.000000 2.450106 2.843876 2.453939 1.406228 0.000000 1.395696 2.419221 2.775513 2.387516 1.404364 0.000000 1.093528 2.158865 3.398359 3.863748 3.433586 2.159931 0.000000 3.399066 2.160166 1.093591 2.161202 3.437859 3.869057 4.306173 0.000000 3.866783 3.399581 2.146638 1.096734 2.164959 3.389128 4.960304 2.465418 0.000000 2.152782 3.404552 3.869729 3.383805 2.155748 1.094301 2.474220 4.963299 4.300716 0.000000 3.946281 4.467277 3.949608 2.650449 1.623440 2.647796 4.807685 4.811599 2.831108 2.817472 0.000000 4.973501 5.221769 4.424644 3.092843 2.639110 3.832098 5.907172 5.064691 2.817557 4.133578 1.611257 0.000000 6.450813 6.480758 5.593594 4.520067 4.462773 5.536690 7.359049 5.972197 4.052816 5.893798 3.804523 2.245475 0.000000 6.972130 6.958216 5.925756 4.721409 4.723187 5.972906 7.948106 6.244932 4.032363 6.345686 3.820365 2.245756 1.356842 0.000000 7.034942 7.017539 6.183264 5.263488 5.274060 6.232272 7.891664 6.490283 4.843289 6.587879 4.766220 3.271233 1.085819 2.224165 0.000000 7.989102 7.899393 6.788744 5.615018 5.720049 7.008797 8.985839 6.998076 4.809988 7.397285 4.791972 3.271527 2.224157 1.085750 2.777012 0.000000 5.187464 5.382801 4.656300 3.538122 3.223568 4.206088 6.063871 5.235163 3.345983 4.519449 2.639470 1.350545 1.378625 2.194107 2.165248 3.263558 0.000000 6.159108 6.250216 5.260671 3.926539 3.761235 5.060029 7.140683 5.710248 3.299985 5.399717 2.673398 1.350257 2.196160 1.381256 3.265775 2.167559 2.147922 0.000000 4.613082 5.065502 4.466904 3.171863 2.376976 3.376977 5.465090 5.241688 3.162114 3.517974 1.228990 2.316794 4.541078 4.196532 5.585472 5.003474 3.592837 2.851262 0.000000 2.164510 1.092790 2.164284 3.409628 3.936665 3.412169 2.493664 2.494954 4.301627 4.307684 5.560059 6.274587 7.401841 7.921715 7.860031 8.838107 6.357291 7.276365 6.136186 0.000000 6.794953 6.873440 5.842535 4.500053 4.359377 5.675893 7.782008 6.244178 3.792364 5.988665 3.184909 2.481773 3.601716 2.512298 4.638939 2.808358 3.557483 1.452840 2.749052 7.899631 0.000000 6.290090 6.274040 5.214499 3.935892 3.947218 5.272794 7.296465 5.573388 3.211273 5.695457 3.047220 2.759685 4.212228 3.263100 5.263537 3.631550 3.955519 2.097347 2.392354 7.267226 1.096115 0.000000 7.095273 7.366262 6.475386 5.097789 4.675339 5.861598 8.005631 7.000422 4.559291 5.982433 3.260643 2.862171 4.172452 3.177770 5.205412 3.482214 3.999306 2.104880 2.659887 8.427359 1.097415 1.780086 0.000000 7.755131 7.718955 6.590486 5.308917 5.340459 6.692232 8.770099 6.854099 4.463717 7.053362 4.247933 3.347680 3.897706 2.599029 4.821111 2.444511 4.205481 2.081206 3.831846 8.707961 1.096761 1.793092 1.792795 0.000000 4.543750 4.875223 4.476026 3.649450 3.194326 3.728187 5.265522 5.161043 3.844783 3.967763 3.102818 2.472560 2.516165 3.601879 2.817155 4.640135 1.451888 3.552720 4.283050 5.768564 4.902333 5.171578 5.255843 5.627385 0.000000 4.248873 4.886254 4.716725 3.862744 3.018303 3.276529 4.843657 5.565466 4.251650 3.233421 2.803694 2.672608 3.306840 4.223226 3.718555 5.286354 2.085284 3.908378 4.007588 5.817565 5.114185 5.359543 5.260894 5.967391 1.096798 0.000000 3.831828 3.966673 3.591001 3.018393 2.852703 3.295968 4.592655 4.230652 3.348989 3.782068 3.312689 2.915559 3.113637 4.133908 3.379951 5.154056 2.103168 4.013983 4.479965 4.790713 5.292985 5.359088 5.776701 6.022127 1.098528 1.779181 0.000000 5.438738 5.737364 5.376077 4.657596 4.282468 4.725112 6.072899 5.972836 4.790723 4.897859 4.141764 3.330763 2.637503 3.922528 2.509638 4.852719 2.084941 4.207021 5.298402 6.543191 5.626453 6.024843 5.975010 6.232913 1.096836 1.796219 1.801420 0.000000 4.222269 5.045932 4.806869 3.643165 2.369556 2.835332 4.875683 5.763238 3.986625 2.530446 1.236268 2.282217 4.206884 4.398093 5.066635 5.387963 2.982252 3.391209 2.014171 6.114441 3.967635 4.037598 3.765235 5.024156 3.124664 2.434885 3.568557 4.043902 0.000000 C11H15BN2 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:3.6462,-.1531,-.5303;3.7365,.0524,.8462;2.6075,.4828,1.5432;1.409,.7007,.8627;1.2842,.4979,-.5232;2.4383,.0635,-1.1952;4.5237,-.4889,-1.0898;2.6629,.6518,2.6223;.5379,1.0421,1.4348;2.3845,-.1114,-2.2741;-.1196,.739,-1.3022;-1.3211,.0826,-.4526;-2.5675,-1.4362,.6346;-3.214,-.2457,.7103;-2.831,-2.4136,1.0272;-4.1558,.0222,1.1794;-1.4121,-1.2134,-.0838;-2.4304,.6737,.0406;-.361,1.9333,-1.4629;4.6791,-.12,1.3716;-2.759,2.079,-.1266;-1.9129,2.7008,.188;-2.9803,2.2989,-1.1787;-3.6366,2.3092,.4896;-.4018,-2.2117,-.3851;-.0462,-2.0616,-1.4117;.4543,-2.1059,.2951;-.8456,-3.2098,-.2852;-.128,.1638,-2.3964; 1.3840019 0.4226111 0.3918055 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 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= 285 285 285 285 285 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -561.978615909933 -561.978615910 1 5.554923922971e+02 -2.985423230521e+03 1.025223083268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694288 LenY= 1572612622 Requested convergence on RMS density matrix=1.00D-08 within 32 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. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8713 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1381877698. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.23D-14 1.11D-09 XBig12= 7.75D+01 3.51D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.23D-14 1.11D-09 XBig12= 6.54D+00 4.32D-01. 87 vectors produced by pass 2 Test12= 1.23D-14 1.11D-09 XBig12= 1.14D-01 3.69D-02. 87 vectors produced by pass 3 Test12= 1.23D-14 1.11D-09 XBig12= 1.15D-03 4.22D-03. 87 vectors produced by pass 4 Test12= 1.23D-14 1.11D-09 XBig12= 7.73D-06 2.93D-04. 87 vectors produced by pass 5 Test12= 1.23D-14 1.11D-09 XBig12= 3.41D-08 1.87D-05. 74 vectors produced by pass 6 Test12= 1.23D-14 1.11D-09 XBig12= 1.65D-10 1.19D-06. 20 vectors produced by pass 7 Test12= 1.23D-14 1.11D-09 XBig12= 6.92D-13 8.22D-08. 3 vectors produced by pass 8 Test12= 1.23D-14 1.11D-09 XBig12= 3.18D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.71D-15 Solved reduced A of dimension 619 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.470 -14.190 116.489 -6.149 0.257 126.875 173.838 -18.289 134.804 -8.843 2.278 156.161 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1884.500S Tue Oct 1 19:48:41 2024 -14.53104 -14.52841 -10.36581 -10.35843 -10.35775 -10.35580 -10.34814 -10.27565 -10.27374 -10.27333 -10.26929 -10.26467 -10.25180 -6.76557 -1.16250 -1.04551 -0.91490 -0.89854 -0.85745 -0.80442 -0.80326 -0.79980 -0.73013 -0.69936 -0.65926 -0.65782 -0.64539 -0.59866 -0.58626 -0.57343 -0.55465 -0.55269 -0.54960 -0.54425 -0.50602 -0.50262 -0.50134 -0.49666 -0.48749 -0.47271 -0.44312 -0.43109 -0.39362 -0.38802 -0.38469 -0.36667 -0.34759 -0.32048 -0.30215 -0.28326 0.06837 0.08040 0.08817 0.09436 0.12846 0.14226 0.15296 0.16956 0.17945 0.18732 0.19535 0.20029 0.20164 0.20885 0.22346 0.22652 0.23389 0.25089 0.25493 0.26218 0.27360 0.29626 0.30823 0.31210 0.32507 0.33610 0.35065 0.38929 0.39388 0.39609 0.40545 0.41849 0.41917 0.44049 0.45967 0.46459 0.47909 0.48388 0.48516 0.50364 0.51576 0.52904 0.53393 0.54120 0.54708 0.56516 0.57535 0.58385 0.59005 0.60024 0.60625 0.61742 0.64040 0.64763 0.67101 0.67655 0.67937 0.68657 0.69734 0.70487 0.71408 0.73025 0.73537 0.73747 0.74586 0.75097 0.76031 0.76687 0.76794 0.77455 0.78342 0.78751 0.79563 0.80440 0.81102 0.81844 0.82737 0.83569 0.84425 0.84982 0.86169 0.87811 0.89196 0.89560 0.92359 0.92502 0.94552 0.96125 0.98719 1.00459 1.03841 1.05408 1.08189 1.08339 1.12153 1.15359 1.17719 1.19105 1.20491 1.23626 1.25331 1.25795 1.27927 1.29324 1.31267 1.32267 1.32942 1.36288 1.37371 1.38472 1.39969 1.41142 1.41547 1.43214 1.46033 1.53256 1.56590 1.57996 1.59003 1.61106 1.61966 1.63015 1.64870 1.65599 1.69225 1.70582 1.71173 1.74225 1.75523 1.78544 1.79386 1.79708 1.80143 1.80801 1.84193 1.85204 1.85973 1.86294 1.86640 1.87277 1.88029 1.88369 1.89333 1.89802 1.91205 1.93063 1.93521 1.94751 1.96193 1.97968 1.99863 2.02678 2.05518 2.05631 2.05906 2.08963 2.09123 2.10078 2.10618 2.11748 2.12891 2.14397 2.16030 2.16635 2.19492 2.20474 2.21169 2.22874 2.25776 2.26770 2.30092 2.32519 2.34889 2.36920 2.39457 2.40279 2.41123 2.42566 2.43502 2.43894 2.45903 2.46465 2.48435 2.49495 2.50594 2.54297 2.54751 2.59749 2.64587 2.64826 2.65825 2.71086 2.72411 2.74311 2.74905 2.77188 2.79044 2.79718 2.82734 2.83101 2.84015 2.84791 2.86674 2.88529 2.93931 2.96530 2.98527 2.99633 3.00372 3.01402 3.02760 3.04216 3.10351 3.16753 3.21832 3.23094 3.34505 3.43375 3.45427 3.58345 3.72672 1-A. Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H H -0.008225 -0.040244 -0.005600 -0.089670 0.040406 -0.084071 0.004665 0.001136 -0.012892 0.003087 -0.144013 0.247859 0.050092 0.043864 0.058594 0.058376 -0.276868 -0.276604 -0.116022 0.005501 0.083762 0.093038 0.085940 0.048593 0.106180 0.090019 0.087666 0.049461 -0.104029 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 17 18 21 25 C C C C C C B C C C N N C C -0.003560 -0.034742 -0.004464 -0.102562 0.040406 -0.080985 -0.364065 0.247859 0.108686 0.102240 -0.276868 -0.276604 0.311332 0.333326 -0.00000 -2.32023017e+00 -9.84307084e-01 1.11010803e+00 1.74469697e+02 -1.41895003e+01 1.16488817e+02 -6.14857682e+00 2.57065840e-01 1.26874686e+02 -3.3194 -2.4812 -0.0010 0.0002 0.0006 4.4477 29.7851 31.9667 58.3191 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7490 31.9267 58.3153 99.5998 139.2279 175.3279 210.2122 229.4274 264.3763 285.6447 297.5950 350.7449 417.5203 464.4219 479.5270 554.5102 596.3625 638.0152 639.0100 671.8463 707.5766 728.9290 732.0223 760.9055 765.9941 800.4886 833.1433 863.3060 882.9283 939.7682 980.2312 1014.1693 1018.2762 1031.2517 1049.0641 1061.6607 1068.9795 1085.2936 1099.9575 1105.7732 1141.7934 1148.8537 1151.0352 1168.4495 1172.5591 1188.0152 1203.1087 1228.7761 1260.6880 1322.0317 1359.5652 1406.6185 1432.2443 1448.6380 1458.7746 1466.0732 1467.2547 1476.1040 1476.9232 1500.1542 1530.2040 1545.2428 1558.3745 1649.2349 1656.5456 1683.6033 2392.9557 2459.1759 3077.8598 3085.5025 3152.3360 3180.7668 3185.8356 3191.5506 3193.0224 3199.5144 3201.3030 3206.1998 3215.2580 3296.1159 3316.7344 3.7075 3.6153 4.6144 1.0692 2.7026 1.4635 2.2660 3.1978 4.3729 2.5594 2.2321 2.5189 2.8197 3.0075 2.8748 4.4549 3.8577 4.7171 3.9316 3.4782 2.3199 1.3018 1.4210 2.9865 3.7650 3.6774 2.3614 1.3867 1.2528 1.3484 1.3576 1.3852 5.3376 1.3358 2.0147 2.1917 1.8144 1.3909 1.1537 1.4747 2.0760 1.3379 1.3441 1.1744 1.0987 2.7477 1.1564 3.1065 1.5046 1.8029 2.8236 3.7881 7.2218 1.2537 1.2088 1.0424 1.0787 1.4389 1.9774 1.1385 2.3774 3.1998 4.5873 5.1863 5.9176 6.1846 1.0732 1.0986 1.0338 1.0342 1.0887 1.0866 1.1074 1.0908 1.1078 1.0957 1.1080 1.1075 1.1002 1.0924 1.1128 0.0019 0.0022 0.0092 0.0062 0.0309 0.0265 0.0590 0.0992 0.1801 0.1230 0.1165 0.1826 0.2896 0.3822 0.3895 0.8071 0.8084 1.1313 0.9459 0.9250 0.6843 0.4075 0.4486 1.0188 1.3016 1.3883 0.9657 0.6089 0.5754 0.7016 0.7685 0.8394 3.2608 0.8370 1.3064 1.4555 1.2215 0.9653 0.8224 1.0624 1.5946 1.0404 1.0492 0.9447 0.8900 2.2849 0.9862 2.7636 1.4090 1.8566 3.0750 4.4160 8.7282 1.5502 1.5156 1.3201 1.3683 1.8472 2.5413 1.5096 3.2799 4.5015 6.5637 8.3114 9.5675 10.3286 3.6208 3.9144 5.7703 5.8010 6.3740 6.4771 6.6223 6.5463 6.6545 6.6084 6.6902 6.7080 6.7012 6.9924 7.2126 0.9975 1.0259 1.8576 0.1789 4.7378 0.7416 0.8798 1.9551 6.1689 2.9666 5.8318 1.8533 0.0284 3.8280 0.7305 0.6754 1.7038 0.1970 0.0422 9.0368 27.0714 37.7611 37.8164 12.0602 14.5092 0.4195 1.6213 0.0084 0.0607 1.8323 6.3667 0.0388 2.9004 0.7228 41.2665 7.0091 1.7410 26.5843 15.7217 4.9786 13.3156 1.0086 1.9444 13.6485 1.7362 10.6514 0.4597 10.0110 20.7650 4.7188 1.3517 0.0546 0.6835 8.4913 4.9032 5.9064 16.1026 9.0505 5.3373 5.1703 6.7280 62.4422 76.5456 4.1193 0.1577 5.1538 154.2035 186.2991 19.1446 22.1561 22.0190 4.8604 2.7961 2.3705 3.6428 40.4411 3.6273 3.0446 26.0221 4.4297 1.3113 0.02 0.02 -0.09 0.06 -0.10 -0.07 0.08 -0.15 -0.00 0.07 -0.09 0.05 0.02 0.03 0.04 -0.00 0.08 -0.03 -0.00 0.06 -0.14 0.12 -0.25 0.01 0.09 -0.13 0.11 -0.03 0.17 -0.05 0.00 0.09 0.10 -0.01 0.05 0.06 -0.02 0.01 -0.01 -0.09 -0.03 -0.10 0.00 0.00 -0.00 -0.15 -0.06 -0.19 0.03 0.05 0.09 -0.08 -0.00 -0.06 0.01 0.10 0.17 0.07 -0.16 -0.12 -0.16 -0.03 -0.14 -0.22 0.04 -0.12 -0.11 -0.09 -0.17 -0.21 -0.06 -0.21 0.09 0.08 0.18 0.19 0.10 0.22 0.02 0.10 0.27 0.11 0.07 0.13 -0.03 0.16 0.06 0.08 0.24 -0.03 0.02 0.09 -0.00 -0.05 -0.14 0.02 -0.06 -0.21 0.01 -0.00 -0.06 -0.02 0.07 0.16 -0.03 0.14 0.41 -0.04 -0.10 -0.26 0.04 -0.12 -0.38 0.03 0.12 0.27 -0.06 0.01 -0.11 -0.05 -0.01 -0.04 -0.02 -0.05 0.04 0.06 0.01 0.07 0.03 -0.08 0.07 0.09 0.03 0.13 0.05 -0.05 -0.03 0.02 0.03 0.02 -0.01 0.02 -0.12 -0.14 0.03 0.15 0.00 0.09 0.03 -0.04 0.12 0.00 -0.06 0.09 0.02 -0.04 0.11 0.09 -0.03 -0.09 -0.07 0.04 -0.09 -0.11 0.04 -0.08 -0.07 0.03 -0.12 -0.05 0.08 0.02 -0.19 -0.01 -0.07 -0.04 0.04 -0.16 -0.15 0.06 -0.19 -0.14 0.01 -0.13 -0.03 -0.06 -0.05 0.06 -0.08 -0.02 0.06 -0.03 -0.05 -0.04 0.08 -0.26 -0.22 0.03 -0.16 -0.04 -0.09 0.05 0.13 -0.04 -0.03 0.06 -0.12 0.02 0.03 -0.07 0.20 0.04 0.14 0.15 0.01 0.13 0.28 0.05 0.23 0.18 -0.00 0.21 0.11 0.05 0.01 0.04 0.01 -0.01 -0.05 0.05 -0.12 -0.21 -0.24 0.12 -0.04 -0.02 -0.06 -0.06 0.04 -0.12 -0.09 -0.08 -0.06 -0.03 -0.03 -0.04 0.13 0.07 -0.00 0.16 0.12 0.01 0.12 0.05 0.03 0.14 0.06 -0.06 0.00 0.05 -0.11 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.02 -0.03 0.01 0.05 -0.01 -0.01 -0.01 0.05 0.01 0.01 -0.14 -0.01 0.55 0.61 0.14 -0.07 -0.29 -0.11 -0.42 0.01 -0.01 0.02 0.02 -0.01 0.02 -0.00 -0.01 0.03 0.01 -0.01 0.01 -0.00 0.04 -0.01 -0.02 -0.00 -0.01 -0.06 -0.03 0.00 -0.06 -0.00 -0.03 -0.04 0.03 -0.06 -0.00 0.03 -0.06 0.01 0.03 -0.04 -0.01 -0.02 0.02 -0.09 -0.02 -0.02 -0.05 0.04 -0.08 0.03 0.04 -0.04 -0.01 -0.02 -0.05 0.02 -0.01 0.00 -0.05 -0.03 -0.09 -0.05 -0.02 -0.10 -0.08 -0.04 -0.14 -0.07 -0.03 -0.15 -0.00 -0.02 -0.01 0.01 -0.01 -0.02 -0.04 -0.04 -0.12 -0.08 -0.07 0.03 0.12 0.04 0.17 0.24 -0.09 0.12 -0.01 0.18 0.23 0.25 0.07 0.34 0.10 0.02 0.21 0.32 0.03 0.29 -0.05 0.06 0.40 0.12 0.00 0.11 -0.04 -0.09 -0.01 -0.01 -0.00 -0.00 -0.02 -0.08 0.01 -0.01 -0.02 0.00 0.02 0.08 -0.01 0.02 0.09 -0.01 0.02 0.09 -0.02 -0.01 -0.03 0.00 -0.01 -0.06 0.01 0.03 0.10 -0.01 0.02 0.12 -0.02 -0.00 -0.01 0.00 0.03 -0.01 0.04 -0.02 -0.01 -0.01 -0.02 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 -0.00 -0.06 0.01 -0.01 0.04 0.01 -0.01 0.01 -0.07 -0.04 -0.09 -0.05 -0.18 0.03 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.03 0.01 -0.01 -0.03 -0.04 -0.01 -0.42 -0.38 -0.19 0.21 0.24 -0.36 0.08 -0.03 0.51 0.01 -0.10 0.04 -0.04 0.00 -0.03 -0.01 -0.10 -0.01 0.05 0.01 0.01 0.05 0.13 0.04 -0.00 0.13 0.05 -0.03 0.13 0.01 -0.07 -0.04 -0.06 0.08 -0.03 0.02 0.08 0.17 0.07 -0.06 0.18 0.00 -0.00 -0.01 0.01 0.00 -0.06 -0.02 -0.03 -0.01 0.02 0.03 0.02 0.04 -0.06 0.00 0.03 0.05 0.06 0.07 -0.05 -0.06 -0.03 0.04 -0.02 0.01 -0.11 -0.05 -0.08 -0.03 -0.23 -0.03 0.06 -0.03 -0.08 0.08 -0.01 -0.17 0.02 -0.11 -0.09 0.09 0.03 -0.07 -0.06 -0.09 0.00 0.26 0.18 0.16 -0.25 -0.35 0.29 -0.19 -0.08 -0.42 0.11 -0.07 0.04 0.11 -0.00 0.06 -0.01 -0.04 0.07 -0.06 0.01 -0.04 0.02 0.04 -0.15 0.10 0.00 -0.15 0.17 0.02 -0.06 0.16 -0.01 0.14 -0.16 0.02 -0.03 -0.02 0.07 -0.24 0.28 0.02 -0.07 0.01 -0.02 -0.01 0.04 0.04 0.15 -0.06 -0.02 -0.02 -0.06 -0.02 -0.00 -0.10 -0.04 -0.11 -0.09 -0.04 -0.06 -0.00 0.02 0.09 0.01 0.02 0.12 0.00 -0.02 -0.02 -0.07 -0.09 0.16 -0.11 -0.02 0.00 -0.22 0.09 0.09 0.01 -0.11 -0.04 -0.22 -0.08 -0.13 -0.06 0.00 -0.04 0.07 0.25 0.04 -0.13 -0.25 0.08 -0.17 0.02 -0.37 -0.18 -0.07 0.01 -0.11 0.01 -0.05 -0.08 0.08 -0.06 -0.08 0.01 -0.01 -0.10 -0.05 0.03 -0.08 -0.02 0.03 -0.13 -0.05 -0.02 -0.11 0.02 -0.06 -0.04 0.01 -0.01 -0.11 -0.09 0.03 -0.18 -0.07 -0.01 -0.03 0.03 0.09 0.14 0.02 0.21 -0.02 -0.03 -0.10 -0.00 -0.01 -0.08 -0.12 -0.06 -0.24 -0.07 -0.04 -0.21 0.11 0.01 0.12 0.14 0.03 0.14 0.01 0.03 0.09 -0.05 0.16 -0.10 0.16 0.00 -0.15 0.18 0.05 -0.28 0.19 -0.23 -0.20 0.16 0.16 -0.21 0.05 -0.01 -0.06 0.01 0.12 -0.05 0.09 -0.16 -0.09 -0.00 0.00 -0.18 -0.15 0.01 0.10 -0.01 -0.00 -0.01 0.01 -0.03 -0.00 0.03 -0.00 0.01 0.01 0.02 0.03 -0.01 0.01 0.03 -0.02 0.02 0.02 -0.03 -0.01 -0.03 0.04 -0.01 0.01 0.02 0.01 0.05 -0.03 0.02 0.02 -0.01 -0.13 -0.03 -0.02 0.01 0.03 0.05 0.02 0.10 -0.08 -0.03 -0.10 0.09 0.03 0.17 -0.13 -0.06 -0.18 0.07 0.05 0.15 -0.10 -0.03 -0.12 -0.03 -0.17 -0.35 0.01 -0.06 -0.01 0.04 0.03 0.05 0.13 -0.12 0.10 0.04 0.19 0.08 0.10 0.06 0.11 0.01 0.07 -0.12 -0.05 0.34 -0.11 0.06 -0.14 -0.16 -0.03 0.06 -0.37 0.03 -0.40 0.11 0.01 0.00 0.01 -0.02 0.02 0.00 -0.03 0.01 -0.01 -0.01 -0.00 -0.03 0.01 0.00 -0.04 0.02 -0.01 -0.02 0.02 0.01 0.03 -0.05 0.02 -0.01 -0.03 0.01 -0.06 0.04 0.01 -0.03 0.01 0.16 0.06 0.03 -0.02 -0.02 0.05 0.02 0.08 -0.01 -0.00 -0.07 0.07 0.05 0.16 -0.04 0.01 -0.13 0.06 -0.01 0.09 -0.02 -0.04 -0.12 0.01 0.21 0.45 -0.02 0.04 0.02 0.04 -0.01 0.03 0.11 -0.09 -0.02 -0.09 0.11 0.08 0.13 -0.01 0.17 -0.09 -0.14 0.01 -0.09 -0.14 0.01 -0.06 -0.33 -0.00 -0.26 -0.07 -0.05 -0.06 0.51 -0.12 0.04 0.01 0.02 0.01 -0.02 0.03 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 -0.03 -0.04 0.05 0.01 -0.02 0.06 0.02 0.04 -0.04 0.03 -0.01 0.01 0.04 -0.07 0.10 0.02 -0.02 -0.05 0.04 0.08 -0.09 -0.06 0.00 -0.06 -0.04 0.07 -0.06 -0.02 0.07 -0.05 -0.03 0.11 -0.03 0.00 0.11 -0.09 -0.05 -0.00 -0.07 -0.05 -0.00 -0.00 0.08 0.34 -0.01 -0.04 0.06 0.16 -0.01 -0.09 0.31 -0.16 -0.20 0.16 -0.06 -0.10 0.24 0.23 -0.06 0.07 0.14 -0.05 -0.00 0.25 -0.06 0.08 0.30 -0.09 0.30 0.04 -0.06 -0.12 0.30 -0.05 0.05 0.19 -0.04 -0.00 0.00 -0.01 -0.06 -0.19 0.03 0.05 0.20 -0.03 0.00 0.00 0.00 -0.06 -0.19 0.03 0.12 0.43 -0.08 -0.11 -0.43 0.07 0.12 0.44 -0.07 -0.13 -0.43 0.08 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.01 0.01 -0.08 0.05 0.10 0.13 0.01 0.02 -0.10 0.01 0.02 -0.05 -0.01 0.02 0.20 -0.06 0.01 -0.04 0.04 -0.05 -0.24 0.05 -0.07 -0.25 0.03 0.00 -0.21 0.05 0.01 -0.21 0.07 -0.05 0.12 -0.10 -0.05 0.07 0.01 0.05 -0.04 -0.01 -0.05 -0.10 0.05 0.15 -0.09 -0.05 -0.06 -0.19 0.08 0.01 0.06 -0.02 -0.09 -0.03 0.05 -0.14 0.06 -0.40 0.13 0.25 -0.00 0.08 -0.00 -0.04 0.18 -0.12 -0.09 0.16 -0.06 -0.07 0.10 0.21 -0.09 -0.07 -0.03 0.04 -0.02 -0.12 0.04 -0.09 -0.09 0.07 -0.19 0.03 0.07 -0.02 -0.14 0.04 -0.02 -0.08 0.01 0.04 0.12 -0.02 -0.02 -0.08 0.01 -0.01 -0.03 0.00 0.05 0.18 -0.03 -0.01 -0.03 0.01 -0.06 -0.24 0.04 -0.07 -0.24 0.04 -0.05 -0.19 0.04 -0.05 -0.18 0.03 0.01 0.01 -0.02 0.06 -0.12 -0.01 -0.12 0.03 0.06 0.02 0.11 -0.04 -0.26 0.09 0.11 0.03 0.26 -0.10 -0.06 -0.10 0.06 0.10 -0.01 -0.05 -0.25 -0.03 0.04 0.07 0.23 -0.04 -0.06 -0.05 0.04 -0.16 0.08 0.08 -0.15 0.01 0.08 -0.07 -0.25 0.10 0.06 0.04 -0.05 -0.01 0.24 -0.05 0.09 0.14 -0.09 0.26 -0.05 -0.14 0.11 0.07 -0.05 -0.00 -0.07 -0.11 -0.18 0.10 -0.11 -0.12 -0.00 0.05 -0.07 0.04 0.06 0.20 0.06 0.06 0.06 -0.02 -0.13 0.06 -0.21 0.06 -0.02 -0.16 0.07 -0.20 -0.06 -0.09 -0.12 -0.07 -0.11 0.28 -0.05 0.20 0.03 0.05 0.04 0.03 -0.02 0.03 -0.01 -0.04 0.05 0.13 -0.03 0.07 0.02 -0.05 0.12 -0.06 0.03 -0.08 -0.07 -0.04 -0.05 0.35 -0.06 -0.05 -0.18 0.12 -0.10 0.00 -0.03 -0.00 0.06 -0.11 0.02 0.04 0.02 -0.00 0.02 0.03 -0.01 -0.06 0.04 0.01 -0.00 -0.01 0.03 -0.10 0.08 0.05 -0.06 0.05 0.04 0.33 -0.24 0.29 -0.03 -0.02 0.03 0.02 0.04 0.03 -0.00 -0.03 0.02 0.05 -0.00 -0.05 0.01 0.04 -0.05 0.01 0.01 -0.05 -0.04 -0.12 0.07 -0.09 -0.11 0.04 0.01 -0.08 -0.06 0.04 -0.08 -0.03 -0.16 -0.10 0.23 -0.03 -0.01 0.10 0.06 0.01 -0.02 0.06 0.02 0.01 0.03 0.06 0.07 0.09 -0.07 0.15 0.03 -0.09 -0.10 -0.08 0.09 -0.08 -0.24 -0.14 0.07 0.02 0.03 0.01 -0.06 0.22 -0.03 -0.03 0.17 -0.01 -0.07 0.28 -0.02 -0.04 0.20 0.00 0.13 -0.15 -0.04 0.19 -0.20 -0.03 0.08 -0.12 0.01 0.11 -0.14 -0.01 -0.35 -0.25 0.30 0.22 -0.08 -0.07 0.03 -0.02 -0.09 -0.08 -0.02 -0.22 -0.20 0.07 0.05 -0.03 0.03 0.09 0.08 0.02 0.20 0.15 -0.09 -0.16 0.04 -0.07 -0.22 -0.15 0.05 0.14 -0.04 0.04 0.20 0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.09 -0.05 -0.14 0.07 0.03 0.15 -0.24 -0.10 -0.36 0.17 0.04 0.36 0.08 0.00 0.12 -0.09 -0.00 -0.09 0.01 0.01 0.07 -0.09 0.05 0.16 -0.02 0.07 -0.02 0.03 -0.01 0.00 -0.02 0.14 -0.00 0.00 0.09 0.01 0.05 -0.04 -0.00 -0.02 0.01 -0.02 0.10 -0.13 -0.05 0.00 -0.03 -0.03 0.06 0.07 -0.04 -0.14 0.05 0.04 -0.03 0.01 0.05 0.05 0.01 0.15 0.13 -0.04 -0.03 0.03 -0.02 -0.05 -0.05 -0.01 -0.13 -0.10 0.06 0.10 -0.02 0.04 0.15 0.09 -0.03 -0.09 0.02 -0.03 -0.13 0.01 0.01 -0.02 0.01 0.01 -0.00 -0.11 -0.04 -0.18 0.11 0.05 0.18 -0.25 -0.11 -0.45 0.27 0.14 0.45 0.07 0.05 0.14 -0.07 -0.06 -0.15 0.02 0.01 -0.05 0.06 -0.03 -0.11 0.00 -0.05 -0.01 0.05 -0.13 0.04 -0.02 0.08 0.03 0.03 -0.07 0.04 -0.02 0.03 0.02 -0.09 0.08 -0.00 0.04 -0.08 -0.04 -0.08 0.05 -0.02 0.01 -0.01 -0.01 -0.03 -0.01 -0.03 -0.06 0.03 -0.02 0.00 0.00 0.10 0.03 0.02 0.05 0.06 -0.01 0.02 0.01 -0.00 -0.07 0.01 -0.05 0.05 0.05 -0.05 0.11 -0.01 0.00 -0.01 -0.03 0.00 -0.07 0.11 -0.00 -0.16 -0.11 -0.05 -0.11 -0.04 -0.06 0.03 -0.08 -0.05 0.02 -0.18 -0.08 -0.11 -0.20 -0.20 -0.13 0.04 -0.06 0.10 -0.04 0.08 0.13 0.16 0.06 0.09 -0.02 0.01 -0.09 -0.05 0.20 -0.01 -0.02 0.20 -0.06 0.02 0.07 -0.05 -0.06 0.31 -0.07 0.11 -0.12 -0.02 0.04 -0.03 -0.04 0.16 -0.14 -0.07 0.14 -0.14 -0.07 0.36 0.29 -0.30 0.03 0.05 -0.02 -0.04 -0.09 0.01 0.01 0.05 0.00 -0.02 -0.08 0.02 0.02 0.03 -0.00 -0.01 -0.09 0.00 0.13 0.35 -0.05 0.11 0.36 -0.05 0.01 0.06 -0.02 0.02 0.05 -0.02 0.04 0.19 -0.04 0.04 0.03 0.08 -0.07 0.03 0.02 -0.07 0.04 0.01 -0.03 0.11 0.27 0.06 0.13 0.22 -0.02 -0.06 -0.03 -0.04 -0.02 -0.02 0.00 0.12 -0.50 0.01 0.09 -0.02 -0.01 -0.02 0.00 0.01 -0.05 0.02 0.01 0.02 0.01 -0.00 0.01 -0.00 0.09 -0.09 -0.03 0.10 -0.05 -0.03 0.08 -0.03 -0.02 0.16 -0.12 -0.05 0.08 -0.24 0.17 -0.02 -0.03 0.01 0.01 0.03 -0.00 -0.00 -0.03 0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 -0.00 0.03 0.00 -0.03 -0.05 -0.00 -0.01 -0.05 0.01 0.02 0.06 -0.00 0.01 0.07 -0.00 0.02 -0.03 -0.04 0.01 0.00 0.02 -0.04 -0.03 -0.07 -0.04 -0.03 -0.08 0.33 0.12 0.56 0.33 0.12 0.60 0.01 0.00 0.02 0.01 0.01 0.02 0.07 -0.00 0.11 0.03 0.06 -0.02 -0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.09 -0.10 -0.03 -0.11 0.02 0.01 0.03 -0.01 -0.03 -0.11 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.01 0.01 0.04 -0.01 0.06 0.23 -0.04 0.07 0.24 -0.04 0.12 0.45 -0.08 0.12 0.43 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 -0.06 -0.02 -0.10 -0.06 -0.02 -0.11 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.04 0.16 0.58 -0.10 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 -0.04 0.03 -0.12 0.02 0.08 0.12 0.05 0.04 0.00 -0.04 -0.12 0.02 0.04 -0.11 -0.08 -0.08 -0.02 -0.07 0.10 0.06 -0.29 -0.25 -0.03 -0.23 -0.27 -0.07 0.05 -0.03 -0.03 -0.02 0.00 0.08 0.19 0.00 -0.01 0.05 0.05 0.08 -0.03 0.05 0.04 -0.06 0.04 0.06 -0.13 0.04 -0.06 -0.14 0.03 -0.07 -0.01 -0.02 -0.05 -0.06 -0.02 -0.01 0.58 0.09 0.03 0.05 -0.21 0.07 -0.01 -0.04 0.01 0.03 -0.10 0.02 0.03 -0.01 0.01 0.00 0.02 -0.00 0.08 -0.07 -0.03 0.10 -0.08 -0.02 0.05 -0.03 -0.00 0.10 -0.08 -0.02 0.18 -0.02 0.01 -0.08 0.05 0.05 0.05 -0.09 0.05 0.01 0.00 -0.10 -0.01 -0.08 -0.07 -0.01 0.11 -0.04 -0.08 -0.03 0.06 -0.07 0.34 -0.11 -0.03 0.35 -0.15 0.05 0.00 -0.04 -0.01 0.01 0.05 0.14 -0.02 0.01 0.08 -0.04 0.07 0.02 -0.18 0.05 0.11 -0.12 -0.02 0.04 -0.22 -0.01 0.08 -0.19 -0.04 -0.08 -0.05 0.02 0.03 0.03 -0.06 0.00 -0.03 0.10 0.13 0.20 -0.01 -0.04 0.19 -0.03 -0.04 0.19 -0.01 -0.06 0.24 -0.02 -0.03 0.13 0.00 -0.12 0.10 0.03 -0.13 0.15 0.04 -0.12 0.16 0.03 -0.01 0.05 0.01 0.32 0.06 -0.02 -0.05 0.03 0.04 0.03 -0.06 0.05 -0.02 -0.01 -0.11 0.01 -0.06 -0.10 0.01 0.10 -0.03 -0.04 -0.02 0.01 -0.03 0.23 -0.04 -0.11 0.25 -0.15 0.01 -0.06 -0.10 0.01 -0.05 0.01 0.04 -0.04 0.25 -0.16 -0.04 -0.23 -0.00 0.07 -0.07 -0.06 0.03 -0.03 0.09 0.10 0.05 0.02 0.06 0.12 0.08 0.06 0.07 0.03 0.01 0.11 -0.05 -0.10 -0.03 0.08 0.21 0.04 0.02 -0.06 0.02 -0.01 0.00 -0.03 0.04 -0.19 -0.01 -0.01 -0.03 -0.04 0.03 -0.02 0.00 -0.02 -0.01 -0.01 0.09 -0.13 -0.05 -0.08 0.02 -0.02 0.55 -0.15 0.30 0.02 -0.01 0.00 0.02 0.09 -0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.03 -0.04 -0.16 0.03 0.02 0.03 -0.02 -0.04 -0.25 0.06 -0.11 -0.26 0.03 0.04 0.13 -0.06 0.06 0.15 -0.04 -0.03 0.20 0.08 -0.03 -0.03 -0.08 -0.03 -0.09 0.02 0.07 -0.04 -0.04 -0.03 -0.07 0.08 0.09 0.00 -0.02 -0.02 -0.04 0.06 0.06 0.02 -0.00 -0.05 0.10 -0.50 -0.10 -0.30 0.09 -0.00 0.06 -0.01 -0.05 0.13 -0.00 -0.04 0.04 -0.00 -0.02 -0.02 -0.00 -0.04 0.03 0.02 -0.10 0.11 0.01 0.00 0.04 -0.03 0.03 -0.00 -0.02 0.18 -0.31 0.32 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.03 -0.11 0.06 0.03 0.11 0.35 0.15 0.61 -0.32 -0.14 -0.57 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.02 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.08 0.01 -0.00 -0.01 0.00 0.02 0.07 -0.01 0.02 0.07 -0.01 -0.00 -0.00 0.00 -0.02 -0.06 0.01 0.14 0.50 -0.08 -0.13 -0.47 0.08 -0.13 -0.48 0.09 0.11 0.42 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.05 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.09 0.01 -0.00 -0.01 0.01 0.02 0.08 -0.01 -0.01 -0.04 0.00 0.02 0.08 -0.01 -0.01 -0.04 0.01 0.03 0.07 -0.01 -0.12 -0.44 0.10 -0.12 -0.45 0.08 -0.01 0.04 0.00 -0.02 0.01 -0.03 -0.02 -0.03 0.02 0.03 -0.01 -0.02 -0.05 -0.02 0.03 0.04 0.04 -0.02 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.33 0.09 -0.09 0.14 0.51 -0.09 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.02 0.02 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.27 -0.09 0.06 0.02 -0.00 -0.01 -0.03 -0.03 0.00 -0.01 -0.00 0.00 0.04 0.04 -0.03 -0.04 -0.08 0.02 0.02 0.04 -0.01 0.02 -0.10 0.03 -0.04 -0.01 0.01 -0.03 -0.22 0.02 -0.05 -0.17 0.03 -0.03 0.02 -0.01 0.05 -0.02 0.07 0.02 0.04 -0.02 -0.04 0.01 0.02 0.08 0.02 -0.04 -0.05 -0.06 0.03 0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.52 -0.08 0.01 0.02 0.23 -0.01 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.04 0.00 0.02 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.04 0.03 0.03 -0.01 0.02 0.03 0.71 0.11 -0.05 0.02 0.06 -0.01 -0.00 0.03 -0.01 -0.03 -0.10 0.02 0.04 0.09 -0.02 0.00 0.00 0.00 -0.02 -0.08 0.03 -0.08 -0.30 0.05 0.15 0.55 -0.10 -0.12 -0.50 0.09 0.12 0.45 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.16 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.06 -0.06 -0.06 -0.27 0.07 -0.16 -0.01 0.02 0.11 0.27 -0.13 -0.20 -0.04 0.03 -0.03 -0.00 0.07 0.36 0.05 0.15 -0.18 -0.10 0.06 0.09 0.24 -0.04 -0.31 -0.10 0.00 0.38 -0.02 -0.01 0.00 -0.03 0.01 -0.00 -0.01 -0.02 0.01 0.03 0.00 -0.02 -0.06 0.00 0.03 0.04 0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.27 0.05 0.04 -0.31 -0.07 -0.15 -0.00 -0.01 0.01 0.01 -0.03 -0.01 0.02 -0.03 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.03 -0.03 0.02 -0.02 -0.10 0.02 0.04 0.08 -0.00 -0.02 -0.06 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.02 0.06 -0.04 0.17 0.57 -0.09 0.10 0.37 -0.06 -0.05 -0.16 0.05 -0.11 -0.39 0.04 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.12 -0.48 0.10 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.08 0.01 -0.00 0.06 -0.01 -0.04 0.04 -0.01 0.04 -0.01 0.01 0.05 -0.02 -0.00 -0.00 -0.05 0.04 -0.02 -0.02 -0.02 -0.05 0.05 -0.07 -0.04 -0.10 0.02 0.06 -0.02 0.04 -0.01 -0.07 0.10 -0.07 -0.08 -0.03 -0.00 -0.06 0.06 0.06 -0.01 -0.06 0.02 0.16 0.03 -0.10 -0.35 0.09 0.18 0.19 0.15 -0.16 -0.01 0.00 0.00 -0.05 0.04 0.01 0.33 0.06 0.05 0.03 0.03 0.09 -0.04 -0.06 0.04 0.15 -0.27 -0.06 0.18 -0.15 -0.03 -0.01 0.24 -0.04 0.02 -0.01 -0.02 0.08 -0.11 -0.01 -0.03 -0.03 0.04 -0.06 0.04 0.05 0.50 0.06 -0.04 0.11 -0.05 -0.13 0.12 -0.02 0.07 -0.04 0.04 0.16 -0.04 0.00 -0.04 -0.05 0.02 -0.03 -0.06 0.01 -0.01 -0.07 -0.07 -0.42 -0.38 0.14 0.18 -0.19 0.00 -0.26 -0.33 0.12 -0.02 -0.00 0.00 0.01 0.02 -0.04 -0.00 0.03 0.05 -0.03 -0.06 -0.01 0.04 0.18 -0.01 -0.10 -0.09 -0.15 0.09 0.00 -0.02 0.01 0.02 -0.01 -0.01 0.24 0.05 0.04 0.14 -0.02 0.08 0.02 0.02 -0.02 -0.08 0.13 0.04 -0.09 0.07 0.02 0.00 -0.15 0.03 -0.03 -0.00 0.02 -0.08 0.14 0.02 0.01 0.08 -0.04 0.10 -0.07 -0.06 0.02 -0.08 0.05 0.02 -0.01 -0.03 0.03 -0.01 0.02 -0.02 0.01 0.03 -0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.03 -0.01 -0.12 -0.13 0.04 0.03 -0.04 -0.01 -0.08 -0.12 0.01 0.01 0.03 -0.02 0.01 0.02 0.05 -0.03 -0.11 -0.13 0.10 -0.05 -0.02 0.03 0.09 -0.23 0.01 0.01 0.50 -0.13 0.01 0.09 -0.03 0.03 -0.01 -0.01 -0.29 -0.08 0.04 0.03 -0.00 0.03 0.02 0.01 -0.02 -0.05 0.09 0.02 -0.06 0.06 0.01 0.01 -0.08 0.01 0.08 0.02 -0.05 0.21 -0.40 -0.07 0.00 -0.24 0.09 -0.28 0.20 0.13 -0.08 0.01 0.01 0.03 -0.00 0.02 -0.04 0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 0.02 -0.05 0.05 -0.02 0.00 -0.02 -0.04 0.16 -0.01 0.23 0.12 -0.04 -0.03 0.15 0.03 0.20 0.08 0.02 -0.06 -0.10 -0.02 -0.01 -0.00 0.00 0.02 -0.00 -0.02 0.01 -0.06 -0.01 0.03 0.27 -0.15 -0.12 -0.05 0.16 -0.02 -0.01 0.01 0.00 0.04 -0.00 -0.02 0.53 0.13 0.14 -0.10 0.04 0.11 0.04 0.02 -0.03 -0.11 0.18 0.08 -0.16 0.12 0.03 0.02 -0.29 0.05 0.00 -0.01 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.35 -0.11 0.05 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.01 -0.03 0.00 -0.03 0.03 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.04 -0.02 -0.02 -0.01 0.05 -0.01 0.49 -0.23 -0.23 0.06 0.55 -0.16 -0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.03 -0.01 -0.04 0.02 -0.01 -0.04 -0.05 0.01 0.03 0.10 -0.15 -0.07 0.14 -0.08 -0.03 -0.03 0.30 -0.05 -0.02 -0.05 0.02 -0.09 0.19 0.04 0.03 0.11 -0.06 0.21 -0.16 -0.09 -0.02 0.03 -0.01 -0.06 0.02 0.02 0.03 -0.02 -0.06 0.03 0.00 0.08 -0.10 0.03 -0.01 -0.00 -0.01 -0.06 0.07 -0.01 0.07 -0.17 0.02 -0.15 0.30 -0.06 0.08 -0.29 0.02 -0.27 0.48 -0.11 0.07 -0.04 0.01 0.02 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 0.04 0.05 0.23 -0.15 -0.47 0.01 0.00 -0.01 -0.03 0.05 0.02 -0.04 0.02 0.01 0.01 -0.09 0.02 0.01 0.01 -0.01 0.04 -0.06 -0.01 -0.02 -0.01 0.03 -0.05 0.04 0.03 0.24 -0.06 0.05 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 -0.01 0.02 0.01 -0.00 0.01 -0.06 0.00 -0.07 -0.07 0.01 -0.01 -0.04 -0.00 -0.07 -0.01 0.01 0.01 0.01 -0.04 0.02 -0.09 0.16 0.03 0.00 -0.05 0.01 0.05 -0.02 -0.02 0.06 -0.09 -0.02 0.05 -0.06 -0.01 -0.08 0.04 0.02 -0.00 0.09 -0.01 -0.23 -0.10 -0.19 0.02 -0.01 -0.02 0.09 -0.07 -0.06 -0.09 0.06 0.15 -0.18 0.13 0.04 0.09 -0.49 0.11 0.02 -0.11 0.04 -0.12 0.23 0.04 0.13 0.06 -0.13 0.31 -0.27 -0.17 0.05 0.30 -0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.02 -0.00 0.00 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.03 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.05 0.03 0.00 0.05 0.03 0.01 0.04 0.00 -0.00 -0.00 -0.07 -0.02 -0.09 0.10 -0.41 0.23 0.04 0.51 -0.00 0.16 0.07 0.21 0.04 0.03 0.08 -0.32 0.08 -0.04 0.28 -0.29 -0.17 -0.21 0.12 -0.17 0.01 -0.04 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.06 0.02 0.01 0.05 0.05 -0.00 -0.10 -0.00 0.00 0.01 -0.05 -0.02 -0.08 0.07 -0.31 0.20 0.01 0.44 0.01 0.14 -0.00 0.18 -0.05 -0.02 -0.10 0.39 -0.12 0.04 -0.35 0.33 0.23 0.19 -0.09 0.24 -0.06 0.06 -0.02 0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.09 -0.00 0.13 -0.13 0.04 0.00 0.03 0.00 0.04 -0.04 -0.00 0.00 0.01 0.03 -0.06 0.02 0.06 -0.04 -0.02 -0.01 0.01 0.01 -0.02 -0.00 -0.06 0.01 0.03 0.01 -0.06 0.01 -0.01 0.03 0.01 0.00 0.01 0.00 -0.20 0.07 0.64 0.08 -0.05 -0.16 -0.00 -0.02 -0.01 0.02 -0.06 0.01 0.02 0.02 -0.00 0.04 0.05 0.02 -0.01 -0.04 -0.00 0.03 0.07 0.03 -0.01 0.10 -0.03 0.17 -0.13 -0.04 0.02 -0.56 0.25 -0.02 0.00 -0.04 -0.02 0.02 0.05 0.04 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.26 0.00 -0.40 0.45 -0.12 -0.00 -0.08 -0.00 -0.13 0.15 -0.05 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.06 0.02 0.18 -0.28 0.17 0.57 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.02 -0.01 0.04 -0.03 -0.01 0.00 -0.15 0.07 -0.10 0.03 -0.00 0.02 -0.00 0.01 -0.05 -0.00 -0.09 0.04 -0.01 0.02 0.24 -0.03 0.14 0.05 -0.01 0.02 -0.33 0.03 -0.36 -0.49 0.13 -0.09 -0.04 -0.01 -0.13 -0.09 0.03 0.03 -0.12 0.04 -0.10 -0.08 -0.07 0.07 0.05 0.01 -0.03 0.02 0.04 -0.02 0.12 -0.03 -0.07 0.04 0.17 -0.07 0.01 -0.05 -0.00 -0.03 0.00 0.01 0.15 0.15 0.19 0.02 -0.01 -0.01 0.03 0.00 -0.01 -0.05 0.07 0.04 -0.08 0.01 0.01 0.01 -0.14 0.02 0.01 0.04 -0.00 -0.03 -0.08 -0.03 -0.00 -0.09 0.03 -0.18 0.13 0.04 0.11 -0.22 0.02 -0.01 -0.00 -0.04 -0.01 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 0.05 -0.04 0.01 -0.02 0.04 -0.01 -0.01 -0.21 -0.00 -0.35 -0.42 0.11 0.02 0.30 0.01 0.47 0.54 -0.15 -0.02 0.00 -0.01 0.02 0.03 0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.04 0.01 0.02 -0.01 -0.04 0.02 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.03 -0.01 -0.00 -0.01 0.05 -0.01 -0.00 -0.01 0.00 0.01 0.02 0.01 0.00 0.02 -0.01 0.04 -0.03 -0.01 0.00 0.04 -0.00 0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.04 -0.01 0.01 0.01 -0.11 -0.00 -0.08 -0.02 0.01 -0.01 0.06 -0.02 0.01 0.08 -0.02 0.05 0.15 -0.01 0.28 0.17 -0.07 -0.01 0.21 0.06 -0.04 -0.19 -0.10 0.10 0.09 0.01 -0.05 0.07 0.08 -0.06 0.27 -0.07 -0.14 0.09 0.21 -0.10 -0.02 -0.09 0.04 -0.09 0.06 0.05 -0.27 -0.00 0.16 -0.03 0.02 0.04 0.06 -0.03 -0.03 -0.08 0.08 0.12 -0.17 0.02 0.03 0.04 -0.32 0.05 0.02 0.05 -0.02 0.02 -0.15 -0.05 -0.06 -0.11 0.11 -0.22 0.17 0.11 -0.20 -0.21 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 -0.01 -0.03 -0.02 -0.06 0.03 -0.51 0.25 0.23 0.06 0.61 -0.18 0.09 -0.01 -0.05 -0.04 -0.09 0.04 -0.04 -0.02 0.01 -0.00 0.00 0.00 0.03 0.05 -0.03 -0.09 0.16 0.08 -0.15 0.10 0.02 0.01 -0.10 0.01 -0.06 0.00 0.03 -0.06 0.19 0.06 -0.02 0.15 -0.05 0.08 -0.06 -0.03 -0.00 0.02 -0.01 -0.03 -0.01 -0.09 -0.01 0.01 0.02 0.09 -0.03 -0.02 0.01 -0.01 -0.05 -0.10 0.06 0.19 0.02 -0.01 -0.03 0.24 -0.01 0.32 -0.35 0.10 -0.02 -0.26 -0.01 -0.47 0.54 -0.16 -0.04 0.03 -0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.04 0.03 0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.13 0.02 -0.02 -0.06 0.00 -0.09 -0.09 0.05 0.18 0.11 -0.03 0.00 -0.11 0.00 -0.17 -0.06 0.03 0.10 0.20 -0.06 -0.00 -0.10 0.00 -0.16 0.17 -0.05 0.00 0.29 0.01 0.45 -0.49 0.12 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.20 -0.12 -0.41 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.10 0.18 0.01 0.16 0.03 -0.10 -0.12 -0.12 0.10 -0.20 0.20 0.07 -0.08 0.28 -0.02 -0.12 -0.16 0.11 0.19 0.05 -0.12 -0.08 -0.00 0.05 0.00 -0.00 -0.01 -0.07 -0.01 0.04 0.13 -0.11 -0.28 0.43 -0.02 -0.07 0.01 -0.00 0.13 0.04 0.06 -0.04 -0.10 -0.19 -0.12 -0.16 -0.29 0.26 0.02 0.07 0.15 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 -0.20 0.07 -0.17 0.08 0.08 -0.07 -0.24 0.10 -0.22 0.03 0.12 0.33 -0.21 -0.13 -0.03 0.39 -0.08 -0.02 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.19 0.05 0.03 -0.07 -0.24 0.26 0.01 0.04 0.02 -0.01 -0.00 -0.19 0.10 0.07 0.22 0.07 0.20 0.11 0.15 -0.30 0.06 -0.01 -0.07 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.02 -0.01 0.03 -0.00 -0.01 0.01 -0.01 -0.00 0.04 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.07 0.01 -0.13 0.18 -0.07 -0.02 0.21 0.07 0.02 0.23 -0.09 0.07 -0.08 -0.03 -0.30 0.54 -0.07 -0.19 0.21 0.25 -0.38 0.16 0.33 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 0.02 -0.02 0.01 -0.02 -0.00 0.00 0.03 -0.01 0.02 0.03 -0.02 -0.03 -0.01 0.03 -0.01 0.00 0.01 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.04 -0.11 0.01 -0.26 0.35 -0.07 -0.17 0.44 0.16 0.01 0.49 -0.24 -0.01 0.04 0.01 0.03 -0.36 -0.03 0.02 -0.09 -0.01 0.18 -0.08 -0.24 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.03 -0.02 -0.03 -0.34 0.31 0.22 0.37 -0.25 -0.15 0.40 0.18 0.50 0.01 -0.01 0.01 -0.03 -0.10 -0.02 -0.01 0.16 0.00 -0.06 0.01 -0.16 -0.00 0.01 -0.01 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.00 -0.05 0.06 -0.02 -0.01 0.01 -0.00 -0.02 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 0.03 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.03 -0.02 -0.07 0.00 -0.01 -0.01 -0.15 0.13 0.12 0.01 -0.04 -0.01 0.12 0.16 0.09 -0.04 0.02 -0.03 0.26 0.33 0.12 0.16 -0.54 -0.16 0.21 -0.03 0.54 -0.00 0.01 -0.01 -0.05 0.01 -0.03 0.02 -0.01 -0.03 0.05 -0.01 0.03 -0.04 0.01 0.00 0.02 -0.01 -0.04 0.02 -0.00 0.03 0.05 0.01 0.14 -0.14 0.04 0.03 -0.00 0.01 0.07 -0.06 0.03 0.04 -0.02 -0.01 0.02 0.07 0.05 -0.05 0.01 -0.02 -0.00 -0.01 0.03 0.00 0.00 -0.02 0.01 -0.02 -0.00 0.01 0.00 -0.06 0.01 -0.04 0.03 0.01 0.01 -0.01 0.00 -0.09 0.05 0.18 0.03 0.01 -0.03 -0.04 -0.17 0.49 -0.36 -0.35 -0.01 0.05 0.15 -0.03 0.01 0.04 -0.01 -0.30 -0.07 -0.13 -0.21 -0.20 0.29 0.17 -0.04 0.05 0.03 0.00 0.01 -0.12 0.02 -0.07 0.04 -0.02 -0.08 0.12 -0.02 0.06 -0.09 0.03 0.00 0.05 -0.03 -0.10 0.06 -0.00 0.08 0.12 0.02 0.33 -0.35 0.11 0.08 -0.00 0.03 0.17 -0.16 0.06 0.10 0.00 0.01 0.01 -0.04 -0.03 0.03 -0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.02 -0.00 0.02 0.01 -0.01 -0.01 0.04 -0.01 0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.22 0.13 0.42 -0.02 -0.01 0.01 0.01 0.10 -0.26 0.20 0.19 0.01 -0.02 -0.06 0.02 -0.02 -0.01 0.00 0.25 0.10 0.11 0.17 -0.07 -0.22 -0.00 -0.00 0.12 0.05 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 -0.02 -0.03 0.02 -0.02 0.03 0.00 -0.02 0.03 -0.00 -0.04 -0.02 0.03 0.05 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.15 0.36 -0.33 -0.21 0.03 -0.00 0.28 -0.13 -0.00 -0.03 0.01 0.40 0.03 0.15 0.24 0.29 -0.34 -0.36 0.14 -0.05 -0.00 0.01 -0.00 0.05 0.01 0.15 -0.10 0.02 -0.05 0.14 -0.05 -0.05 0.03 0.02 0.14 -0.13 0.02 -0.07 0.12 -0.04 -0.06 -0.29 0.02 -0.36 -0.43 0.11 -0.06 -0.31 0.02 -0.37 -0.43 0.10 -0.07 0.03 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.11 0.02 -0.08 0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 0.01 -0.00 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.02 -0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 -0.02 -0.01 0.00 -0.00 0.04 0.02 -0.02 -0.18 -0.17 0.14 -0.06 0.04 0.02 -0.01 -0.13 0.04 -0.05 0.05 0.02 0.02 0.08 -0.03 0.08 0.17 -0.08 0.15 0.07 -0.10 0.01 0.03 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.21 0.29 -0.24 -0.23 0.02 -0.02 0.35 -0.13 -0.01 -0.01 0.01 -0.30 0.02 -0.08 -0.14 -0.20 0.20 0.42 -0.21 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.03 0.02 0.01 0.21 -0.24 -0.06 0.16 -0.03 -0.08 -0.04 -0.11 0.05 -0.32 0.19 0.13 0.01 0.39 -0.10 -0.18 0.16 0.06 -0.14 0.23 0.02 0.13 0.03 -0.07 0.01 -0.01 -0.02 0.01 -0.03 0.01 0.10 -0.12 -0.06 0.15 -0.16 -0.05 0.01 -0.35 0.12 0.03 -0.02 -0.01 0.14 -0.15 0.01 0.13 -0.20 -0.10 0.14 -0.07 -0.03 -0.05 -0.02 0.02 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.06 -0.05 0.04 0.23 -0.32 -0.05 -0.15 0.37 -0.01 -0.44 -0.08 0.27 -0.30 -0.34 0.25 -0.06 0.15 -0.01 0.09 -0.11 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.02 -0.02 0.01 0.00 -0.03 0.01 0.04 -0.06 0.04 0.02 -0.01 0.16 -0.05 0.00 -0.02 0.01 -0.04 -0.02 -0.00 0.02 -0.10 -0.00 0.15 -0.09 -0.03 -0.01 -0.01 0.01 0.02 -0.05 -0.24 -0.17 0.11 0.35 0.15 -0.07 -0.16 0.03 0.03 0.22 0.12 -0.07 -0.24 -0.17 0.06 0.11 0.25 -0.06 0.06 -0.15 0.01 -0.19 -0.24 0.03 -0.18 0.25 -0.05 0.12 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.22 -0.13 -0.43 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.07 -0.01 0.02 0.22 -0.02 0.22 -0.14 0.03 -0.06 0.31 -0.07 0.07 -0.23 0.03 -0.21 0.18 -0.03 0.08 -0.31 0.07 -0.07 -0.11 -0.03 -0.34 -0.34 0.11 0.08 0.10 0.03 0.33 0.31 -0.10 -0.09 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.15 0.03 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.27 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.44 0.85 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.09 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.19 0.93 -0.13 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 0.24 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.03 -0.00 -0.17 -0.07 0.50 -0.48 -0.07 -0.39 0.23 0.52 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.05 -0.01 -0.40 -0.29 -0.15 0.12 -0.11 0.59 0.47 -0.12 -0.33 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.07 0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.02 0.01 0.04 0.23 0.77 -0.30 -0.50 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.45 -0.17 -0.29 0.01 0.03 0.17 -0.05 0.02 0.03 0.04 0.12 0.74 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.23 0.04 -0.13 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.03 0.00 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 0.02 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.05 -0.03 -0.07 -0.16 -0.07 0.43 0.60 0.08 0.48 0.17 0.39 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.04 -0.01 0.02 -0.01 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.04 0.08 -0.03 -0.05 0.04 0.11 0.69 -0.15 0.06 0.10 -0.02 -0.07 -0.43 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.44 0.08 -0.25 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.09 0.22 0.16 0.07 0.16 -0.15 0.74 -0.45 0.11 0.31 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.03 0.02 -0.00 0.01 0.00 0.01 0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 0.54 -0.21 -0.34 -0.03 -0.08 -0.51 0.07 -0.03 -0.04 -0.03 -0.07 -0.45 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.04 -0.10 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.06 0.01 0.00 0.01 0.03 0.06 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.02 -0.03 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.04 0.06 -0.06 -0.22 -0.09 0.67 -0.02 0.01 -0.03 -0.29 -0.63 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.09 -0.03 -0.00 0.62 0.45 0.24 0.01 -0.03 0.12 0.46 -0.12 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 -0.06 0.01 -0.03 0.00 -0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.36 -0.14 -0.23 0.02 0.06 0.38 -0.06 0.02 0.04 -0.01 -0.03 -0.16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.67 -0.12 0.38 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.05 -0.02 -0.06 0.01 0.03 -0.17 -0.62 0.25 0.62 -0.18 -0.31 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.02 -0.06 0.02 0.03 0.17 0.65 -0.26 0.60 -0.18 -0.30 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 6 6 6 6 1 1 1 1 5 6 6 6 1 1 7 7 1 1 6 1 1 1 6 1 1 1 1 298.150 1.00000 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 6 6 6 6 6 6 1 1 1 1 5 6 6 6 1 1 7 7 1 1 6 1 1 1 6 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 11.00931 12.00000 12.00000 12.00000 1.00783 1.00783 14.00307 14.00307 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 186.13283 1304.00197 4270.45390 4606.21698 0.99987 -0.01573 -0.0018 0.01576 0.99978 0.01356 0.00159 -0.01359 0.99991 asymmetric 1 0.06642 0.02028 0.01880 1.38400 0.42261 0.39181 643699.0 42.80 45.94 83.90 143.30 200.32 252.26 302.45 330.09 380.38 410.98 428.17 504.64 600.72 668.20 689.93 797.82 858.03 917.96 919.39 966.64 1018.04 1048.77 1053.22 1094.77 1102.09 1151.72 1198.71 1242.10 1270.34 1352.12 1410.33 1459.16 1465.07 1483.74 1509.37 1527.49 1538.02 1561.50 1582.59 1590.96 1642.79 1652.94 1656.08 1681.14 1687.05 1709.29 1731.01 1767.93 1813.85 1902.11 1956.11 2023.81 2060.68 2084.27 2098.85 2109.35 2111.05 2123.78 2124.96 2158.39 2201.62 2223.26 2242.15 2372.88 2383.40 2422.33 3442.93 3538.21 4428.35 4439.35 4535.51 4576.41 4583.71 4591.93 4594.05 4603.39 4605.96 4613.01 4626.04 4742.38 4772.04 0.245172 0.258222 0.259166 0.204260 -561.733444 -561.720394 -561.719450 -561.774356 162.036 50.089 115.559 0.000 0.000 0.000 0.889 2.981 41.570 0.889 2.981 31.617 160.259 44.127 42.372 1 0.594 1.984 5.846 2 0.594 1.983 5.706 3 0.596 1.974 4.513 4 0.604 1.949 3.462 5 0.615 1.914 2.814 6 0.627 1.873 2.378 7 0.642 1.825 2.042 8 0.652 1.796 1.883 9 0.671 1.738 1.633 10 0.683 1.700 1.500 11 0.691 1.678 1.430 12 0.728 1.574 1.163 13 0.781 1.432 0.900 14 0.822 1.329 0.753 15 0.836 1.295 0.711 16 0.910 1.130 0.535 17 0.954 1.040 0.456 0.111448e-93 -93.952926 -216.334607 0.658072e+19 18.818273 43.330676 0.363656e+05 4.560691 10.501380 0.100000e+01 0.000000 0.000000 0.998133e+08 7.999188 18.418812 0.181298e+07 6.258394 14.410485 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8974 -2.5019 2.8216 7.0000 -72.1364 -77.6697 -88.2104 -4.7310 -3.6212 2.8999 7.2024 1.6692 -8.8716 -4.7310 -3.6212 2.8999 -63.1243 -23.0301 20.1072 -35.7370 2.7125 16.3482 -1.0590 -6.4709 7.3508 5.7520 -2726.3828 -687.8168 -540.0977 -88.1028 -60.0958 -10.9960 7.0524 0.3799 22.3635 -593.1180 -549.3585 -216.7705 -5.0206 -12.1395 -3.3495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -561.9786159 1.706E-9 1.704E-6 0.245172 0.2582215 -561.7203944 -561.7194502 -561.7743561 5.1695331,-4.9756359,-0.1938973,1.2784837,-4.1016315,-4.1122728 C01 [X(C11H15B1N2)] 2.4376011 -1.2809212 -0.0448325 0.0560716 0.0230997 -0.0811052 0.0043359 -0.0561865 0.0663975 -0.0772782 0.0564132 0.0060584 -0.054772 0.0836916 0.0228857 0.0529283 -0.096628 0.0258879 0.019139 0.0245958 -0.1287214 0.0056349 0.0055795 -0.0423205 0.0509432 -0.0368061 0.0976912 -0.0124371 0.1132899 0.0304931 -0.1045328 -0.0118714 -0.1117301 -0.0689354 -0.1351056 0.0362187 -0.1697183 0.0167287 -0.030685 -0.0054208 0.1140032 0.0507223 0.1955436 -0.1174347 -0.0204098 0.000271 -0.0365168 -0.1725476 -0.1972835 -0.0572734 -0.0543314 -0.0440161 -0.0310285 0.1060848 -0.0793251 0.1245558 0.0195386 -0.0800109 0.0025018 0.093228 -0.0060085 0.0883154 -0.0315403 0.1081802 -0.0289171 0.0188189 0.0579507 -0.009391 0.0097188 -0.0309837 0.0123846 -0.1177295 -0.008167 -0.1154045 -0.0425929 -0.0754461 0.0084841 0.1193484 0.0091134 0.068061 -0.0163304 0.122931 -0.027078 0.0091572 0.086447 -0.0198254 -0.009728 0.0066888 0.0162639 -0.0962519 0.0208159 -0.0966275 -0.0379366 0.2787231 0.0641239 0.0397348 -0.0064883 0.2576645 -0.0433448 0.1920631 -0.0511364 0.3287191 0.5225143 -0.0618983 -0.1319785 -0.1498935 0.2800897 -0.1276982 -0.2056969 -0.1460084 0.2592981 0.1459169 0.0275752 -0.1865049 -0.102954 -0.110668 0.0689586 -0.0838151 -0.0244901 -0.0369403 -0.133006 -0.1880073 0.1085208 0.0214238 0.1612417 -0.1802619 0.0016281 -0.0737536 -0.0430194 0.1008353 0.013759 0.027389 0.0363445 0.0771608 0.0441067 0.0161113 0.0540823 0.1159122 0.0713338 0.0242771 0.0411223 0.0115802 0.1131135 0.0403404 0.0572039 0.0293473 0.1166298 -0.3544697 -0.0784246 0.1705473 0.1102691 -0.3727448 0.1372569 0.0816806 0.2681828 -0.3598726 -0.3781636 0.025992 0.0842878 -0.1013796 -0.3827718 0.2575287 0.2377327 0.2035441 -0.3699893 -0.2451687 -0.0849654 0.0095825 -0.0681589 -0.3015662 0.1091316 0.0232275 0.1964035 -0.1890059 -0.0670907 -0.0936871 -0.0242573 -0.1026255 0.0417118 -0.0449074 -0.0231204 -0.0433297 0.0762161 0.1907691 0.0788444 -0.0897619 0.1282356 0.3742383 -0.1944121 -0.1340185 -0.2055232 0.3223431 0.0391438 0.001695 -0.0727785 -0.0518597 0.0254401 0.0297362 -0.032561 0.0358439 0.0350773 0.0962927 -0.0134224 0.0082908 -0.0516614 -0.0411739 0.0308942 0.0016852 -0.0349373 -0.0051704 -0.0493543 -0.0009816 0.1016403 0.0832328 0.0426439 -0.0231998 0.0551334 0.0305633 0.037914 0.2434418 0.1242086 -0.124913 0.1056463 0.1625863 -0.1275264 -0.1236197 -0.1926956 0.3100603 0.0644882 -0.0267567 0.0669433 0.0021005 0.0404311 -0.0603589 0.0631687 0.0058713 0.0676794 0.0241618 -0.074701 0.0413302 -0.0947153 0.052926 -0.0050055 0.0074509 -0.0233523 -0.0041637 -0.0278521 0.0799214 -0.0737722 0.0240692 0.0140978 0.0942083 0.0013876 0.0693463 0.0211522 -0.2111538 0.0434491 0.0078892 0.0372243 -0.1462563 -0.0554647 -0.0600528 -0.1289979 -0.3544227 173.0760923|9.5398058|123.0651491|-15.2196749|3.8949585|121.6919593 0.000000773 0.000000124 -0.000000456 0.000000168 -0.000000471 -0.000001351 -0.000000994 -0.000001406 -0.000001272 0.000002850 0.000002660 0.000002214 0.000001037 0.000000604 -0.000000631 -0.000002171 -0.000000531 0.000000454 0.000000110 0.000000217 -0.000000510 0.000000430 0.000000150 -0.000000297 -0.000001300 -0.000000773 -0.000000499 -0.000000296 -0.000000235 -0.000000349 0.000000350 -0.000000435 -0.000004239 -0.000001399 -0.000004235 0.000000729 -0.000001633 -0.000000928 0.000003109 0.000000811 0.000000663 -0.000002492 0.000000084 -0.000000216 0.000000064 0.000000492 0.000000410 0.000001673 0.000001781 0.000003489 -0.000002198 -0.000002357 -0.000001196 0.000003897 -0.000002017 0.000000334 0.000003504 0.000000027 0.000000029 -0.000000393 -0.000004476 0.000001874 0.000000219 0.000005000 -0.000001024 -0.000001494 0.000003129 0.000000203 -0.000000754 -0.000000516 0.000000116 0.000000787 -0.000002880 -0.000002778 -0.000001918 0.000000190 0.000000733 0.000001353 0.000001887 0.000000874 -0.000000404 -0.000000012 0.000000687 0.000000619 0.000000931 0.000001063 0.000000635 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3524,.0396,.4689;-3.3737,-.8345,-.6177;-2.234,-.9563,-1.4127;-1.0934,-.2096,-1.1152;-1.0383,.676,-.0243;-2.2013,.7746,.7567;-4.2391,.1462,1.0998;-2.2359,-1.6348,-2.2704;-.2125,-.3223,-1.7588;-2.2006,1.4489,1.6186;.2997,1.5276,.3222;1.5871,.5642,.2196;2.9861,-1.1533,.5872;3.5619,-.3471,-.3399;3.3317,-2.08,1.0352;4.5116,-.4283,-.8599;1.7789,-.5756,.9182;2.6853,.6986,-.5544;.4576,2.4748,-.4449;-4.2713,-1.4152,-.8443;2.9168,1.8008,-1.4722;2.0543,1.9205,-2.138;3.0617,2.7372,-.9187;3.8134,1.5811,-2.0643;.8157,-1.1177,1.8596;.3915,-.2961,2.4497;-.0037,-1.6155,1.3234;1.3248,-1.8292,2.5211;.2787,1.938,1.4882; Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C11H15BN2)] RwB97XD def2TZVPP SP #pwB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:-3.3524,.0396,.4689;-3.3737,-.8345,-.6177;-2.234,-.9563,-1.4127;-1.0934,-.2096,-1.1152;-1.0383,.676,-.0243;-2.2013,.7746,.7567;-4.2391,.1462,1.0998;-2.2359,-1.6348,-2.2704;-.2125,-.3223,-1.7588;-2.2006,1.4489,1.6186;.2997,1.5276,.3222;1.5871,.5642,.2196;2.9861,-1.1533,.5872;3.5619,-.3471,-.3399;3.3317,-2.08,1.0352;4.5116,-.4283,-.8599;1.7789,-.5756,.9182;2.6853,.6986,-.5544;.4576,2.4748,-.4449;-4.2713,-1.4152,-.8443;2.9168,1.8008,-1.4722;2.0543,1.9205,-2.138;3.0617,2.7372,-.9187;3.8134,1.5811,-2.0643;.8157,-1.1177,1.8596;.3915,-.2961,2.4497;-.0037,-1.6155,1.3234;1.3248,-1.8292,2.5211;.2787,1.938,1.4882; chk=48_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 11 12 12 12 1 1 14 14 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 0 0 1 1 2 2 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 644 A 644 969 729 50 50 842.7505027564 29 29 29 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 Grimme-D2 -0.0213637102 0.000000 1.394701 0.000000 2.404775 1.394881 0.000000 2.770260 2.416107 1.395352 0.000000 2.450106 2.843876 2.453939 1.406228 0.000000 1.395696 2.419221 2.775513 2.387516 1.404364 0.000000 1.093528 2.158865 3.398359 3.863748 3.433586 2.159931 0.000000 3.399066 2.160166 1.093591 2.161202 3.437859 3.869057 4.306173 0.000000 3.866783 3.399581 2.146638 1.096734 2.164959 3.389128 4.960304 2.465418 0.000000 2.152782 3.404552 3.869729 3.383805 2.155748 1.094301 2.474220 4.963299 4.300716 0.000000 3.946281 4.467277 3.949608 2.650449 1.623440 2.647796 4.807685 4.811599 2.831108 2.817472 0.000000 4.973501 5.221769 4.424644 3.092843 2.639110 3.832098 5.907172 5.064691 2.817557 4.133578 1.611257 0.000000 6.450813 6.480758 5.593594 4.520067 4.462773 5.536690 7.359049 5.972197 4.052816 5.893798 3.804523 2.245475 0.000000 6.972130 6.958216 5.925756 4.721409 4.723187 5.972906 7.948106 6.244932 4.032363 6.345686 3.820365 2.245756 1.356842 0.000000 7.034942 7.017539 6.183264 5.263488 5.274060 6.232272 7.891664 6.490283 4.843289 6.587879 4.766220 3.271233 1.085819 2.224165 0.000000 7.989102 7.899393 6.788744 5.615018 5.720049 7.008797 8.985839 6.998076 4.809988 7.397285 4.791972 3.271527 2.224157 1.085750 2.777012 0.000000 5.187464 5.382801 4.656300 3.538122 3.223568 4.206088 6.063871 5.235163 3.345983 4.519449 2.639470 1.350545 1.378625 2.194107 2.165248 3.263558 0.000000 6.159108 6.250216 5.260671 3.926539 3.761235 5.060029 7.140683 5.710248 3.299985 5.399717 2.673398 1.350257 2.196160 1.381256 3.265775 2.167559 2.147922 0.000000 4.613082 5.065502 4.466904 3.171863 2.376976 3.376977 5.465090 5.241688 3.162114 3.517974 1.228990 2.316794 4.541078 4.196532 5.585472 5.003474 3.592837 2.851262 0.000000 2.164510 1.092790 2.164284 3.409628 3.936665 3.412169 2.493664 2.494954 4.301627 4.307684 5.560059 6.274587 7.401841 7.921715 7.860031 8.838107 6.357291 7.276365 6.136186 0.000000 6.794953 6.873440 5.842535 4.500053 4.359377 5.675893 7.782008 6.244178 3.792364 5.988665 3.184909 2.481773 3.601716 2.512298 4.638939 2.808358 3.557483 1.452840 2.749052 7.899631 0.000000 6.290090 6.274040 5.214499 3.935892 3.947218 5.272794 7.296465 5.573388 3.211273 5.695457 3.047220 2.759685 4.212228 3.263100 5.263537 3.631550 3.955519 2.097347 2.392354 7.267226 1.096115 0.000000 7.095273 7.366262 6.475386 5.097789 4.675339 5.861598 8.005631 7.000422 4.559291 5.982433 3.260643 2.862171 4.172452 3.177770 5.205412 3.482214 3.999306 2.104880 2.659887 8.427359 1.097415 1.780086 0.000000 7.755131 7.718955 6.590486 5.308917 5.340459 6.692232 8.770099 6.854099 4.463717 7.053362 4.247933 3.347680 3.897706 2.599029 4.821111 2.444511 4.205481 2.081206 3.831846 8.707961 1.096761 1.793092 1.792795 0.000000 4.543750 4.875223 4.476026 3.649450 3.194326 3.728187 5.265522 5.161043 3.844783 3.967763 3.102818 2.472560 2.516165 3.601879 2.817155 4.640135 1.451888 3.552720 4.283050 5.768564 4.902333 5.171578 5.255843 5.627385 0.000000 4.248873 4.886254 4.716725 3.862744 3.018303 3.276529 4.843657 5.565466 4.251650 3.233421 2.803694 2.672608 3.306840 4.223226 3.718555 5.286354 2.085284 3.908378 4.007588 5.817565 5.114185 5.359543 5.260894 5.967391 1.096798 0.000000 3.831828 3.966673 3.591001 3.018393 2.852703 3.295968 4.592655 4.230652 3.348989 3.782068 3.312689 2.915559 3.113637 4.133908 3.379951 5.154056 2.103168 4.013983 4.479965 4.790713 5.292985 5.359088 5.776701 6.022127 1.098528 1.779181 0.000000 5.438738 5.737364 5.376077 4.657596 4.282468 4.725112 6.072899 5.972836 4.790723 4.897859 4.141764 3.330763 2.637503 3.922528 2.509638 4.852719 2.084941 4.207021 5.298402 6.543191 5.626453 6.024843 5.975010 6.232913 1.096836 1.796219 1.801420 0.000000 4.222269 5.045932 4.806869 3.643165 2.369556 2.835332 4.875683 5.763238 3.986625 2.530446 1.236268 2.282217 4.206884 4.398093 5.066635 5.387963 2.982252 3.391209 2.014171 6.114441 3.967635 4.037598 3.765235 5.024156 3.124664 2.434885 3.568557 4.043902 0.000000 C11H15BN2 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 0 170.94209999999998 AuxInfo=1/0/N:21,25,2,1,3,6,4,14,13,5,12,11,18,17/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:29nC3C3C3C3C3C3HHHHB4C3C3C3HHNNHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s11;;s13;s13;s14;s12s13;s12s14;s11;s2;s18;s21;s21;s21;s17;s25;s25;s25;s11;/rC:3.6462,-.1531,-.5303;3.7365,.0524,.8462;2.6075,.4828,1.5432;1.409,.7007,.8627;1.2842,.4979,-.5232;2.4383,.0635,-1.1952;4.5237,-.4889,-1.0898;2.6629,.6518,2.6223;.5379,1.0421,1.4348;2.3845,-.1114,-2.2741;-.1196,.739,-1.3022;-1.3211,.0826,-.4526;-2.5675,-1.4362,.6346;-3.214,-.2457,.7103;-2.831,-2.4136,1.0272;-4.1558,.0222,1.1794;-1.4121,-1.2134,-.0838;-2.4304,.6737,.0406;-.361,1.9333,-1.4629;4.6791,-.12,1.3716;-2.759,2.079,-.1266;-1.9129,2.7008,.188;-2.9803,2.2989,-1.1787;-3.6366,2.3092,.4896;-.4018,-2.2117,-.3851;-.0462,-2.0616,-1.4117;.4543,-2.1059,.2951;-.8456,-3.2098,-.2852;-.128,.1638,-2.3964; 1.3840019 0.4226111 0.3918055 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 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= 724 724 724 724 724 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -562.291983941055 -562.431682228100 -0.139698287045 -562.576055480458 -0.144373252358 -562.576245959490 -0.000190479033 -562.576286598851 -0.000040639360 -562.576291712482 -0.000005113631 -562.576291937979 -0.000000225497 -562.576291966297 -0.000000028317 -562.576291971219 -0.000000004923 -562.576291971910 -0.000000000691 -562.576291972009 -0.000000000098 -562.576291972 11 5.593007689693e+02 -2.990418824174e+03 1.025812624186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571785376 LenY= 1571253206 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT2973.200S Tue Oct 1 19:52:56 2024 -14.52078 -14.51811 -10.35521 -10.34525 -10.34448 -10.34103 -10.33345 -10.26498 -10.26323 -10.26261 -10.25877 -10.25452 -10.24406 -6.75555 -1.16833 -1.05327 -0.92360 -0.90372 -0.86191 -0.81384 -0.81198 -0.80638 -0.73187 -0.70313 -0.66546 -0.66420 -0.64746 -0.59844 -0.58892 -0.57370 -0.55364 -0.55106 -0.54936 -0.54772 -0.50696 -0.50570 -0.50183 -0.49619 -0.48827 -0.47424 -0.44477 -0.43330 -0.39612 -0.38742 -0.38700 -0.36837 -0.35116 -0.32223 -0.30409 -0.28587 0.06361 0.07145 0.07978 0.08632 0.10630 0.11682 0.12225 0.14644 0.15073 0.15331 0.15953 0.16451 0.17227 0.17904 0.18460 0.18800 0.19341 0.19554 0.20558 0.20771 0.22152 0.23229 0.24347 0.24767 0.25787 0.26572 0.26667 0.27331 0.27864 0.28527 0.29361 0.30780 0.31304 0.31850 0.32365 0.33110 0.33671 0.34018 0.34108 0.34756 0.35096 0.35639 0.36167 0.36621 0.38398 0.39161 0.39670 0.40813 0.40997 0.42054 0.42436 0.43702 0.44282 0.44499 0.44901 0.45331 0.45823 0.46599 0.47783 0.47916 0.48358 0.48558 0.49064 0.50013 0.50268 0.51327 0.51949 0.52394 0.52458 0.53240 0.53659 0.54753 0.55003 0.56367 0.56705 0.57188 0.57393 0.58281 0.58515 0.59170 0.60276 0.60570 0.61074 0.61534 0.61998 0.63258 0.63804 0.65177 0.65993 0.66279 0.66717 0.68584 0.69624 0.70716 0.70975 0.71960 0.72897 0.73214 0.74861 0.75573 0.76001 0.76737 0.76993 0.77628 0.78998 0.79260 0.79887 0.81661 0.82695 0.83789 0.85168 0.86311 0.87975 0.88097 0.89033 0.89545 0.90662 0.91665 0.92485 0.93258 0.93498 0.94237 0.95304 0.96155 0.97521 0.97987 0.98525 0.99704 1.00344 1.01568 1.02580 1.03889 1.04022 1.05569 1.05675 1.06207 1.07153 1.07799 1.08686 1.09497 1.10227 1.11064 1.12527 1.13137 1.14431 1.14878 1.15962 1.16961 1.17124 1.17767 1.18999 1.19276 1.20319 1.21724 1.21913 1.23318 1.23987 1.25275 1.25868 1.26437 1.27764 1.28645 1.29338 1.30742 1.31313 1.32350 1.33124 1.34068 1.34355 1.35323 1.36217 1.36616 1.37875 1.38868 1.40358 1.40586 1.41465 1.42131 1.43226 1.43313 1.44041 1.44784 1.45283 1.46270 1.47448 1.47863 1.48984 1.50245 1.51257 1.51695 1.52280 1.52688 1.53575 1.54675 1.55373 1.56444 1.57062 1.58236 1.58921 1.59648 1.60318 1.60969 1.62096 1.62451 1.64614 1.65142 1.66075 1.66588 1.68739 1.69006 1.70240 1.71065 1.71756 1.72697 1.75601 1.76328 1.77019 1.77939 1.79708 1.80516 1.81272 1.81986 1.83384 1.84499 1.85372 1.86172 1.87086 1.88782 1.89344 1.90849 1.91491 1.94290 1.95055 1.96065 1.96377 1.99489 2.00648 2.01702 2.04302 2.06476 2.06502 2.08659 2.09420 2.10893 2.11599 2.11971 2.15794 2.16135 2.16428 2.17778 2.19188 2.19917 2.23455 2.24366 2.25488 2.29450 2.29897 2.32297 2.35687 2.37722 2.39203 2.39575 2.43220 2.43710 2.44758 2.45532 2.47326 2.47564 2.48886 2.49350 2.51079 2.52692 2.53511 2.54539 2.55586 2.57943 2.59947 2.61127 2.63537 2.65235 2.65532 2.66741 2.68141 2.68654 2.69041 2.71162 2.74762 2.75063 2.76628 2.77311 2.79700 2.79943 2.81066 2.82566 2.83447 2.84377 2.85229 2.86102 2.86443 2.87820 2.88270 2.89312 2.89948 2.92047 2.92445 2.92797 2.93857 2.94257 2.95370 2.97369 2.97999 2.98659 2.99810 3.00252 3.01184 3.02107 3.03541 3.04094 3.05947 3.06695 3.07418 3.08897 3.09129 3.09973 3.10700 3.12082 3.12733 3.12885 3.13913 3.14874 3.15789 3.16172 3.17592 3.17836 3.18821 3.19297 3.19804 3.21075 3.21949 3.22771 3.23843 3.24137 3.24674 3.25950 3.27127 3.27361 3.28612 3.29089 3.29903 3.30429 3.32007 3.32658 3.32708 3.33876 3.35037 3.36040 3.36813 3.38094 3.38217 3.39496 3.40208 3.41013 3.41864 3.43261 3.44378 3.44752 3.45481 3.46156 3.47644 3.48095 3.48513 3.49880 3.50998 3.51775 3.52447 3.54358 3.54919 3.55578 3.56691 3.57240 3.58565 3.59243 3.61116 3.62048 3.63014 3.63775 3.63806 3.64486 3.66446 3.66571 3.67373 3.68130 3.69122 3.70171 3.71390 3.72614 3.73230 3.73855 3.74801 3.75659 3.75974 3.78086 3.78605 3.79056 3.80084 3.82138 3.82873 3.85458 3.86305 3.86538 3.87380 3.88173 3.88910 3.89894 3.90492 3.92757 3.93618 3.93966 3.94333 3.95509 3.95912 3.96530 3.96710 3.99374 3.99631 4.00757 4.01649 4.01937 4.03590 4.03659 4.03932 4.05684 4.06377 4.07951 4.08775 4.09250 4.09961 4.11929 4.12644 4.13474 4.14005 4.14299 4.15724 4.17681 4.18009 4.19454 4.20584 4.20904 4.21511 4.24113 4.24353 4.24611 4.25360 4.28730 4.29033 4.29983 4.30355 4.31427 4.31936 4.32783 4.33483 4.34796 4.36004 4.36408 4.38084 4.38360 4.39665 4.40315 4.41433 4.42231 4.42984 4.43697 4.44579 4.45924 4.47574 4.48627 4.50500 4.54690 4.55577 4.56542 4.58127 4.59306 4.59451 4.61599 4.62570 4.64014 4.65878 4.67106 4.70088 4.71712 4.73194 4.73885 4.74462 4.75515 4.77652 4.78680 4.79550 4.81857 4.84091 4.84789 4.85498 4.88150 4.88440 4.89238 4.90474 4.91290 4.92830 4.93180 4.94935 4.96090 4.96827 4.98438 4.99813 5.02949 5.03536 5.04068 5.05443 5.06047 5.06804 5.08730 5.09452 5.10165 5.12378 5.12914 5.16289 5.17020 5.19383 5.20617 5.22057 5.24794 5.26822 5.28755 5.29372 5.31057 5.31649 5.34719 5.37040 5.38345 5.39471 5.40341 5.41488 5.42614 5.42869 5.43191 5.43856 5.45231 5.45977 5.47513 5.48184 5.52489 5.53331 5.53718 5.54055 5.55393 5.56424 5.60887 5.61848 5.64278 5.68190 5.69179 5.70510 5.71490 5.72421 5.79526 5.80577 5.81927 5.85434 5.90953 5.92607 6.04311 6.04648 6.04856 6.10730 6.13336 6.21536 6.24186 6.27559 6.29291 6.68320 6.69075 16.09411 22.85914 22.99861 23.21917 23.27902 23.30990 23.38597 23.53961 23.67475 23.73400 23.80857 24.05961 33.17676 33.30443 1-A. Mulliken charges: 1 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 C C C C C C H H H H B C C C H H N N H H C H H H C H H H H -0.157708 -0.101162 -0.168044 -0.125103 -0.135447 -0.107264 0.107519 0.105765 0.083007 0.104702 -0.156815 0.033369 -0.084140 -0.085614 0.150271 0.149737 -0.040421 -0.048947 -0.021104 0.110151 -0.143239 0.121698 0.125222 0.090332 -0.147246 0.124753 0.128000 0.095767 -0.008038 -0.00000 -5.7792 -2.4079 2.7504 6.8383 -72.7166 -78.5231 -88.5896 -4.6330 -3.7134 2.9036 7.2265 1.4200 -8.6465 -4.6330 -3.7134 2.9036 -61.8855 -23.8878 20.4256 -36.4500 2.3479 16.6854 -0.6780 -6.1406 7.6181 5.8616 -2742.9180 -702.2180 -550.3849 -90.6604 -62.5818 -7.5747 6.8487 0.7433 23.3499 -602.5826 -552.4118 -221.7257 -4.3151 -13.4003 -3.2296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-10-01T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-562.576292 RMSD=8.093e-09 Dipole=2.3873271,-1.2393781,-0.0526386 Quadrupole=5.2041399,-4.9908707,-0.2132691,1.1823657,-4.1100615,-3.9358724 PG=C01[X(C11H15B1N2)] 0 -3.3523563526 0.0395866409 0.4688942671 0 -3.3736641331 -0.8344925806 -0.6177162729 0 -2.2340070992 -0.9562696875 -1.4127295485 0 -1.0933905265 -0.2096311576 -1.1151847882 0 -1.0383272737 0.6760286643 -0.0242892435 0 -2.2013305574 0.7746218166 0.7566988145 0 -4.2391461665 0.1462154823 1.0997971488 0 -2.2358840882 -1.6347597767 -2.270394214 0 -0.2125118678 -0.3223300734 -1.7587510108 0 -2.200605828 1.4488968704 1.6185841941 0 0.2996729342 1.52764056 0.3222222759 0 1.5871082162 0.5642431703 0.2196281026 0 2.9861054215 -1.153261096 0.5872491502 0 3.5618993408 -0.347105288 -0.3398935359 0 3.3317288595 -2.0800036509 1.0352402258 0 4.5115582802 -0.4282716784 -0.859905869 0 1.7788696375 -0.5756041396 0.9181598 0 2.6852924382 0.6985568144 -0.5544157735 0 0.4575596046 2.4747611904 -0.444883883 0 -4.2712623821 -1.4151617649 -0.8442787286 0 2.9167624703 1.8007680656 -1.47218287 0 2.0542876296 1.9204547209 -2.1379755454 0 3.061716926 2.7372176229 -0.9186760899 0 3.8134373696 1.5811244782 -2.06431008 0 0.8156525266 -1.117661498 1.8596298066 0 0.3915271517 -0.2961313991 2.4496899416 0 -0.0037278607 -1.6155186675 1.3234236745 0 1.3248316875 -1.8291832619 2.5210847265 0 0.2786896819 1.9380273431 1.4881988751