Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 104 105 457 (5D, 7F) def2SVP 117 117 C1[X(C14H13BF6N3O4)] C1[X(C14H13BF6N3O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 398.96891919999985 0 2 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:1.4024,1.0453,1.7041;2.7391,1.2587,1.9863;3.457,2.1704,1.2152;2.8175,2.843,.1744;1.4835,2.5834,-.0691;.7755,.3306,2.2383;3.2072,.7022,2.7977;4.5141,2.3518,1.4195;3.3498,3.5532,-.4577;.9074,3.0377,-.8768;-2.5466,.4786,.4239;-2.4544,1.386,-.7419;-.6386,1.4045,.3565;.7994,1.7106,.6987;-1.4321,.4835,1.12;-1.2806,1.969,-.7983;.2896,-1.6179,-1.1777;.0321,-2.4591,-1.8354;-.3704,-.773,-1.4233;1.7259,-1.1998,-1.3624;.0463,-2.0212,.2644;2.5097,-2.2447,-1.6112;-1.1541,-2.5506,.4131;2.1334,-.0687,-1.2781;.8482,-1.8701,1.1533;3.8998,-1.9822,-1.7182;4.2844,-1.5572,-.78;4.3791,-2.9457,-1.9215;4.1022,-1.2759,-2.536;-1.5725,-2.8288,1.7468;-1.5665,-1.8972,2.3298;-2.5927,-3.2173,1.6671;-.9059,-3.5677,2.2132;-3.6576,-.3161,.7367;-3.4859,1.5899,-1.6684;-4.7379,.4726,.9195;-3.4104,-1.0099,1.8681;-3.8949,-1.1766,-.276;-4.5793,2.057,-1.029;-3.784,.421,-2.2744;-3.088,2.4882,-2.5943; /usr/local/CompChem/Gaussian/g16/g16 Output=11_adduct_2COOMe.log chk=11_adduct_2COOMe.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 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 1 1 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 -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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 17 17 17 17 20 20 21 21 22 23 26 26 26 30 30 30 31 34 34 34 35 35 35 2 6 14 3 7 4 8 5 9 10 14 12 15 34 16 35 14 15 16 18 19 20 21 22 24 23 25 26 30 27 28 29 31 32 33 37 36 37 38 39 40 41 1.3828 1.0904 1.348 1.3933 1.0896 1.3945 1.0918 1.3807 1.0896 1.0912 1.3488 1.4802 1.314 1.4014 1.3119 1.4014 1.5095 1.4356 1.4368 1.0983 1.0999 1.5073 1.5171 1.3297 1.2051 1.3203 1.2067 1.4187 1.4253 1.0995 1.0952 1.0993 1.099 1.0946 1.099 2.0977 1.35 1.35 1.35 1.35 1.35 1.35 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 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 15 1 1 5 11 12 18 18 18 19 19 20 17 17 22 17 17 23 20 21 22 22 22 27 27 28 23 23 23 31 31 32 30 11 11 11 36 36 37 12 12 12 39 39 40 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 17 17 17 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 31 34 34 34 34 34 34 35 35 35 35 35 35 37 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 34 34 16 35 35 15 16 16 5 13 13 13 13 19 20 21 20 21 21 22 24 24 23 25 25 26 30 27 28 29 28 29 29 31 32 33 32 33 33 37 36 37 38 37 38 38 39 40 41 40 41 41 34 123.8394 120.564 115.5768 119.0865 119.2437 121.6661 119.4998 120.266 120.2327 118.9458 121.5526 119.4938 124.2161 120.7561 115.024 111.2308 124.948 123.7999 111.2254 124.3395 124.4344 122.4205 121.8819 115.628 121.1334 119.6783 119.0369 100.924 100.9885 108.2979 111.2547 109.1464 109.347 108.6743 110.0641 111.5034 125.0296 123.4575 111.064 124.0803 124.8552 116.5003 116.7761 110.4849 106.2619 110.8235 110.1997 108.7839 110.2766 109.2299 105.9442 110.5019 110.1548 109.97 110.9585 103.7097 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 124.2496 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|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 34 34 12 34 12 12 12 15 15 15 11 35 11 11 11 16 16 16 15 15 16 16 14 16 14 15 18 18 19 19 21 21 18 18 19 19 20 20 17 24 17 25 20 20 20 21 21 21 23 32 33 30 11 36 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 20 20 21 21 22 22 22 23 23 23 30 30 30 31 34 34 34 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 34 34 34 34 34 34 16 16 35 35 35 35 35 35 14 14 14 14 15 15 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 26 26 26 30 30 30 31 31 31 37 37 37 37 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 35 16 35 13 13 36 37 38 36 37 38 13 13 39 40 41 39 40 41 1 5 1 5 11 11 12 12 22 24 22 24 22 24 23 25 23 25 23 25 26 26 30 30 27 28 29 31 32 33 37 37 37 34 31 31 31 178.2021 -1.1053 -0.1089 -179.4163 0.9982 176.4823 -177.4465 -1.9625 -0.2656 -179.8394 179.0243 -0.5495 -0.2168 -179.2027 179.3572 0.3712 -178.1579 1.0962 0.8493 -179.8965 -1.5034 -177.0158 177.816 2.3035 0.2629 179.9695 -178.1096 1.597 -0.4891 177.9055 -59.4629 -179.4629 60.5371 122.3628 2.3628 -117.6372 0.1181 -179.5881 59.1351 -60.8649 179.1351 -121.1965 118.8035 -1.1965 4.1411 179.7201 -172.6915 2.8875 -176.41 0.6072 176.5791 -0.4557 -35.203 145.8888 -154.7811 26.3107 85.91 -92.9982 -49.6543 130.5855 68.2602 -111.5 -172.0215 8.2184 -176.0927 2.8357 -172.8335 6.9244 60.4625 179.9963 -60.191 59.051 177.6825 -62.0536 83.2052 -32.7674 -155.3674 -79.72 -40.1696 -160.1695 79.8304 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|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 485 A 457 A 791 485 2987.0483770427 41 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 54 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00118 0.00253 0.00364 0.00405 0.00669 0.00710 0.00883 0.01340 0.01780 0.01863 0.01976 0.02114 0.02172 0.02206 0.02240 0.02261 0.02293 0.02389 0.02410 0.02429 0.02609 0.02765 0.03419 0.03818 0.04439 0.05040 0.05637 0.06546 0.06940 0.08210 0.09560 0.09681 0.09948 0.10257 0.10568 0.11033 0.11701 0.11933 0.12071 0.13551 0.13686 0.14452 0.15906 0.15995 0.16002 0.16009 0.16024 0.16043 0.16094 0.16281 0.17812 0.19872 0.21876 0.22004 0.22303 0.22663 0.23198 0.23549 0.24480 0.24718 0.24845 0.25077 0.25119 0.25181 0.25420 0.25939 0.26328 0.26694 0.27159 0.28141 0.29079 0.30717 0.31246 0.31482 0.31833 0.33217 0.33727 0.33751 0.33791 0.33815 0.34073 0.34230 0.34327 0.34406 0.34606 0.34743 0.34859 0.34879 0.34942 0.36945 0.39052 0.40478 0.42664 0.43115 0.43936 0.44030 0.45195 0.46820 0.47955 0.49391 0.53037 0.54062 0.54768 0.54907 0.55061 0.55416 0.55914 0.58579 0.59796 0.60545 0.63700 0.66948 1.01496 1.02473 1.05458 3.74335 -2.62525725e-08 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.61127 2.05985 2.54838 2.63551 2.05907 2.63429 2.06328 2.61148 2.05903 2.06096 2.54888 2.78661 2.47469 2.85185 2.47107 2.85023 2.84993 2.71637 2.71279 2.07455 2.07828 2.84877 2.86384 2.51792 2.27485 2.49859 2.28081 2.68021 2.69144 2.07785 2.06988 2.07764 2.07580 2.06815 2.07646 4.87328 2.52684 2.51749 2.52963 2.52560 2.54130 2.50808 2.16557 2.10628 2.01125 2.07730 2.08415 2.12168 2.08510 2.09859 2.09947 2.07764 2.12185 2.08360 2.17082 2.10596 2.00631 1.94257 2.20396 2.13586 1.94486 2.21762 2.11360 2.14284 2.12540 2.01376 2.11379 2.09198 2.07588 1.76127 1.76220 1.88800 1.94281 1.90547 1.91002 1.89795 1.91881 1.94480 2.18641 2.15177 1.94153 2.17016 2.17149 2.03069 2.03200 1.92993 1.85496 1.93419 1.92377 1.89696 1.92411 1.90575 1.84923 1.92873 1.92068 1.92539 1.93257 1.86307 1.94399 1.95151 1.94171 1.87178 1.87491 1.87609 1.95777 1.92447 1.95133 1.86952 1.88229 1.87456 2.05527 3.11875 -0.01138 -0.00791 -3.13804 0.02428 3.10548 -3.10364 -0.02245 -0.00462 -3.13863 3.12525 -0.00875 0.00132 -3.12555 3.13532 0.00845 -3.11172 0.01466 0.01548 -3.14133 -0.02772 -3.10946 3.10002 0.01828 0.00572 3.01937 3.10491 -0.16464 -0.01189 -3.11300 -1.18623 3.00298 0.90508 1.90858 -0.18540 -2.28330 0.00384 -3.01855 0.70058 -1.38142 2.81761 -2.58018 1.62101 -0.46315 0.02827 3.11078 -3.05827 0.02424 -3.07443 0.01536 3.07829 -0.01206 -0.51376 2.64880 -2.59977 0.56279 1.59993 -1.52069 -0.82873 2.31026 1.22767 -1.91653 -2.96468 0.17431 -3.08562 0.03549 -3.04320 0.10101 1.05322 3.14107 -1.05151 1.12602 -3.08913 -0.99480 1.31328 -0.70956 -2.84706 -1.52737 -0.46374 -2.59956 1.67213 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 0.00001 0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 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 0.00001 0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00001 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 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0.00009 0.00009 0.00016 0.00015 0.00014 0.00018 0.00015 -0.00001 -0.00004 -0.00008 0.00010 0.00001 -0.00016 0.00000 -0.00003 -0.00001 -0.00005 0.00005 0.00002 0.00032 0.00032 0.00031 0.00031 0.00026 0.00025 -0.00005 -0.00002 0.00017 0.00017 -0.00004 -0.00003 -0.00003 -0.00017 -0.00020 -0.00018 -0.00010 -0.00006 -0.00008 -0.00014 0.00006 0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00021 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00002 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2.05985 2.54837 2.63550 2.05907 2.63430 2.06328 2.61148 2.05903 2.06096 2.54888 2.78662 2.47471 2.85186 2.47106 2.85024 2.84994 2.71637 2.71280 2.07454 2.07829 2.84877 2.86383 2.51791 2.27485 2.49860 2.28081 2.68022 2.69145 2.07784 2.06988 2.07764 2.07578 2.06815 2.07646 4.87306 2.52682 2.51749 2.52964 2.52562 2.54127 2.50809 2.16556 2.10628 2.01126 2.07730 2.08414 2.12169 2.08510 2.09859 2.09947 2.07764 2.12184 2.08361 2.17082 2.10597 2.00630 1.94256 2.20399 2.13584 1.94487 2.21757 2.11364 2.14286 2.12538 2.01375 2.11378 2.09200 2.07586 1.76127 1.76220 1.88800 1.94285 1.90549 1.91000 1.89792 1.91881 1.94481 2.18640 2.15177 1.94152 2.17016 2.17150 2.03069 2.03200 1.92994 1.85496 1.93418 1.92378 1.89695 1.92412 1.90570 1.84923 1.92876 1.92068 1.92539 1.93258 1.86302 1.94401 1.95150 1.94169 1.87180 1.87491 1.87608 1.95776 1.92449 1.95133 1.86952 1.88228 1.87456 2.05563 3.11870 -0.01142 -0.00790 -3.13802 0.02429 3.10545 -3.10357 -0.02241 -0.00464 -3.13864 3.12523 -0.00877 0.00133 -3.12554 3.13532 0.00845 -3.11169 0.01468 0.01550 -3.14131 -0.02774 -3.10945 3.09999 0.01828 0.00563 3.01934 3.10480 -0.16468 -0.01190 -3.11300 -1.18613 3.00305 0.90518 1.90866 -0.18535 -2.28322 0.00399 -3.01846 0.70075 -1.38126 2.81776 -2.57994 1.62124 -0.46293 0.02836 3.11084 -3.05835 0.02412 -3.07450 0.01547 3.07830 -0.01223 -0.51377 2.64878 -2.59980 0.56275 1.59997 -1.52068 -0.82848 2.31049 1.22791 -1.91630 -2.96449 0.17448 -3.08566 0.03548 -3.04302 0.10119 1.05320 3.14106 -1.05151 1.12587 -3.08931 -0.99495 1.31299 -0.70982 -2.84734 -1.52765 -0.46356 -2.59942 1.67227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001405 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.308352e-08 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 17 17 17 17 20 20 21 21 22 23 26 26 26 30 30 30 31 34 34 34 35 35 35 2 6 14 3 7 4 8 5 9 10 14 12 15 34 16 35 14 15 16 18 19 20 21 22 24 23 25 26 30 27 28 29 31 32 33 37 36 37 38 39 40 41 1.3818 1.09 1.3485 1.3947 1.0896 1.394 1.0918 1.3819 1.0896 1.0906 1.3488 1.4746 1.3095 1.5091 1.3076 1.5083 1.5081 1.4374 1.4355 1.0978 1.0998 1.5075 1.5155 1.3324 1.2038 1.3222 1.207 1.4183 1.4243 1.0995 1.0953 1.0994 1.0985 1.0944 1.0988 2.5788 1.3371 1.3322 1.3386 1.3365 1.3448 1.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 15 1 1 5 11 12 18 18 18 19 19 20 17 17 22 17 17 23 20 21 22 22 22 27 27 28 23 23 23 31 31 32 30 11 11 11 36 36 37 12 12 12 39 39 40 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 17 17 17 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 31 34 34 34 34 34 34 35 35 35 35 35 35 37 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 34 34 16 35 35 15 16 16 5 13 13 13 13 19 20 21 20 21 21 22 24 24 23 25 25 26 30 27 28 29 28 29 29 31 32 33 32 33 33 37 36 37 38 37 38 38 39 40 41 40 41 41 34 124.0779 120.6812 115.2359 119.0203 119.4129 121.5635 119.4676 120.2403 120.2906 119.0403 121.5728 119.3816 124.3789 120.6627 114.9533 111.301 126.2775 122.3756 111.4324 127.0601 121.1003 122.7754 121.7762 115.3797 121.111 119.8614 118.9389 100.9132 100.9668 108.1743 111.3147 109.1756 109.436 108.7448 109.9399 111.429 125.2722 123.2874 111.2417 124.341 124.4172 116.3499 116.4251 110.577 106.2814 110.8209 110.2239 108.6876 110.2436 109.1915 105.9533 110.5081 110.0466 110.3165 110.7283 106.7461 111.3823 111.8132 111.2516 107.2454 107.4245 107.4919 112.1722 110.2641 111.803 107.1153 107.8472 107.4046 117.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 34 34 12 34 12 12 12 15 15 15 11 35 11 11 11 16 16 16 15 15 16 16 14 16 14 15 18 18 19 19 21 21 18 18 19 19 20 20 17 24 17 25 20 20 20 21 21 21 23 32 33 30 11 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 20 20 21 21 22 22 22 23 23 23 30 30 30 31 34 34 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 34 34 34 34 34 34 16 16 35 35 35 35 35 35 14 14 14 14 15 15 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 26 26 26 30 30 30 31 31 31 37 37 37 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 35 16 35 13 13 36 37 38 36 37 38 13 13 39 40 41 39 40 41 1 5 1 5 11 11 12 12 22 24 22 24 22 24 23 25 23 25 23 25 26 26 30 30 27 28 29 31 32 33 37 37 37 34 31 31 178.6913 -0.652 -0.4533 -179.7966 1.3911 177.9306 -177.8256 -1.2861 -0.2647 -179.8301 179.0639 -0.5015 0.0757 -179.0808 179.6408 0.4844 -178.2883 0.8398 0.8869 -179.985 -1.588 -178.1588 177.6183 1.0475 0.3279 172.997 177.898 -9.4329 -0.6812 -178.3619 -67.9658 172.0579 51.8572 109.3535 -10.6228 -130.8235 0.2201 -172.9503 40.14 -79.1494 161.437 -147.8334 92.8771 -26.5364 1.6197 178.2343 -175.2257 1.3888 -176.152 0.88 176.3733 -0.6913 -29.4364 151.7651 -148.9561 32.2454 91.6693 -87.1292 -47.4825 132.3681 70.3406 -109.8089 -169.8635 9.9871 -176.7932 2.0333 -174.3623 5.7873 60.3449 179.9698 -60.2469 64.5164 -176.9943 -56.9976 75.2452 -40.6551 -163.1247 -87.5116 -26.5705 -148.9439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360155629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.96891919999985 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5.367308 6.683390 7.725504 7.643641 6.497803 4.536670 7.023337 8.748010 8.605398 6.639029 2.355064 3.759059 4.101051 5.276566 2.717176 4.637789 5.004905 5.376039 4.571476 6.294008 4.255608 7.257656 3.398569 6.642794 4.798745 8.512426 8.543032 9.214918 8.941922 3.080485 2.578828 2.866460 4.119722 1.332196 4.566643 2.149165 0.000000 6.311945 7.670548 8.456757 8.051145 6.757594 5.749418 8.228325 9.526813 8.857550 6.573371 2.352416 3.058847 4.379672 5.800614 3.442352 4.256502 4.542039 4.653705 3.862042 5.931668 4.445065 6.874978 3.635964 6.367999 5.379099 8.200479 8.487850 8.877647 8.455296 4.082100 4.005635 3.815189 5.169376 1.338624 3.168673 2.156817 2.153760 0.000000 6.878900 8.192777 8.604163 7.805087 6.424175 6.692923 9.007084 9.685116 8.364947 5.840202 3.017864 2.362749 4.441318 5.902415 4.262559 3.515326 5.513987 5.819987 4.460712 6.485896 5.967487 7.624209 5.708463 6.502501 6.800005 8.726465 9.045531 9.566559 8.623198 6.432433 6.138735 6.464350 7.476024 3.048650 1.336490 2.858370 4.375250 2.871464 0.000000 6.524509 7.742022 8.028278 7.171364 5.852683 6.475595 8.596441 9.070157 7.654812 5.221309 3.257689 2.342732 4.191586 5.494481 4.298298 3.163356 3.944630 4.063149 2.934222 4.853286 4.826104 5.841481 4.766978 5.050537 5.805434 6.952854 7.442911 7.710144 6.813195 5.874715 5.874783 6.036439 6.792235 3.698522 1.344800 4.239831 4.872716 3.130933 2.156983 0.000000 6.514494 7.651780 7.717146 6.662807 5.350769 6.676247 8.620438 8.736657 6.989922 4.502677 3.742201 2.350194 4.107173 5.282229 4.629890 2.732755 5.215329 5.661798 4.130468 5.720305 6.030030 6.883964 6.229465 5.446745 6.734612 7.733987 8.057923 8.648610 7.396786 7.193194 6.903683 7.507628 8.100701 4.520384 1.327220 4.608220 5.801085 4.488554 2.152904 2.153544 0.000000 C14H13BF6N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:2.0677,-.1129,2.3344;3.3859,-.0465,2.7437;4.1475,1.0683,2.3943;3.5674,2.0854,1.6378;2.2458,1.9644,1.2524;1.4049,-.9527,2.5431;3.8089,-.8681,3.3211;5.1918,1.14,2.7048;4.1348,2.9643,1.3332;1.7141,2.6927,.639;-1.8227,-.0531,.7668;-1.6748,1.2368,.0677;.0931,.7749,1.1382;1.5193,.8875,1.6153;-.7431,-.3535,1.4443;-.4997,1.7669,.2865;.8251,-.8526,-1.8343;.5442,-1.358,-2.7675;.0456,-.1143,-1.596;2.154,-.1535,-1.9683;.8882,-1.8726,-.7153;2.9427,-.7713,-2.8467;-.1825,-2.6483,-.7132;2.4896,.8255,-1.3533;1.7998,-1.966,.0703;4.2487,-.2404,-3.0024;4.7975,-.279,-2.0504;4.7466,-.8648,-3.7521;4.2079,.804,-3.3434;-.2976,-3.5669,.3692;-.4063,-3.007,1.3079;-1.2026,-4.1504,.1735;.5844,-4.2206,.4147;-3.0544,-.925,.7811;-2.6334,1.8489,-.923;-4.0544,-.3452,1.4534;-2.8207,-2.1025,1.3586;-3.4929,-1.1657,-.4606;-3.909,1.6735,-.565;-2.4798,1.2803,-2.132;-2.427,3.1519,-1.068; 0.2396150 0.1311643 0.1283436 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= 484 484 484 484 484 MxSgAt= 41 MxSgA2= 41. 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= 480 480 480 480 480 MxSgAt= 41 MxSgA2= 41. 1 0.7583 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 C C C C C H H H H H C C B N N N C H H C C O O O O C H H H C H H H C C F F F F F F 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.01387 -0.01021 0.01343 -0.01018 0.01365 -0.00102 0.00049 -0.00106 0.00048 -0.00102 0.03360 0.02863 0.03975 -0.03672 -0.01030 -0.00767 0.00190 0.00029 0.00019 0.00002 0.00039 0.00018 -0.00010 0.00082 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.01650 -0.01539 0.02378 -0.00069 0.02521 0.02258 0.02292 -0.00068 15.58776 -11.47848 15.09697 -11.44392 15.34773 -4.57866 2.17152 -4.74013 2.15191 -4.53778 37.77307 32.18560 57.01379 -11.86434 -3.32704 -2.47808 2.13201 1.31570 0.84476 0.02312 0.43928 -0.10904 0.06259 -0.49495 -0.48361 -0.00065 0.00422 0.00310 0.00341 0.05058 -0.00327 0.00059 0.00856 -18.55140 -17.30352 100.06982 -2.90210 106.08477 94.99498 96.44542 -2.87761 5.56210 -4.09581 5.38697 -4.08348 5.47645 -1.63378 0.77485 -1.69139 0.76785 -1.61919 13.47837 11.48462 20.34394 -4.23349 -1.18717 -0.88424 0.76076 0.46947 0.30143 0.00825 0.15675 -0.03891 0.02233 -0.17661 -0.17256 -0.00023 0.00150 0.00111 0.00122 0.01805 -0.00117 0.00021 0.00306 -6.61960 -6.17433 35.70740 -1.03554 37.85368 33.89657 34.41412 -1.02680 5.19952 -3.82881 5.03581 -3.81728 5.11945 -1.52728 0.72434 -1.58114 0.71780 -1.51364 12.59974 10.73596 19.01775 -3.95752 -1.10978 -0.82660 0.71116 0.43887 0.28178 0.00771 0.14653 -0.03637 0.02088 -0.16510 -0.16131 -0.00022 0.00141 0.00103 0.00114 0.01687 -0.00109 0.00020 0.00286 -6.18808 -5.77183 33.37970 -0.96804 35.38607 31.68691 32.17073 -0.95987 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 -0.025616 0.016110 -0.025817 0.015937 -0.023113 0.000369 0.001979 0.005522 0.002161 0.000405 -0.084414 -0.081131 -0.062633 0.027986 -0.032634 -0.037613 0.000168 -0.000518 -0.001161 0.001150 -0.000310 0.000487 -0.000730 0.003274 0.001881 0.000527 0.000710 0.000307 0.000476 -0.001207 -0.001668 -0.001169 -0.000660 -0.001997 -0.001074 0.081070 -0.004687 0.033328 0.081416 0.039279 -0.004719 -0.004511 -0.000407 -0.002599 -0.001297 -0.000571 0.000016 -0.000698 -0.003371 -0.001172 0.000854 0.006327 0.008783 0.011187 0.002178 -0.005411 0.005325 0.000806 0.000453 -0.000307 -0.000671 0.002547 -0.000164 0.002465 -0.002185 0.003258 -0.000293 -0.000300 -0.000146 -0.000417 0.002675 0.002707 0.002354 0.001476 0.004247 -0.002788 -0.032472 0.002866 0.009433 -0.045850 -0.044191 0.000860 0.030127 -0.015703 0.028416 -0.014640 0.023684 -0.000386 -0.001281 -0.002151 -0.000989 -0.001259 0.078088 0.072349 0.051446 -0.030165 0.038045 0.032288 -0.000974 0.000065 0.001468 -0.000478 -0.002237 -0.000323 -0.001735 -0.001089 -0.005140 -0.000234 -0.000410 -0.000162 -0.000059 -0.001468 -0.001039 -0.001186 -0.000816 -0.002250 0.003862 -0.048598 0.001822 -0.042761 -0.035566 0.004912 0.003860 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 0.016188 -0.009882 0.017195 -0.009543 0.017774 -0.000458 -0.001411 -0.001698 -0.000290 -0.001392 0.117044 0.110641 0.067222 -0.021250 0.053129 0.044441 0.003813 0.001102 0.003011 0.001484 0.002652 0.000782 0.001132 0.001681 0.007094 0.000419 0.000477 0.000340 0.000247 0.000647 0.000701 -0.000103 0.000568 -0.004657 0.006237 -0.049474 0.003810 -0.070784 0.008660 -0.019702 0.003333 0.021679 -0.012222 0.023874 -0.013007 0.025143 -0.001477 -0.000347 -0.001058 -0.001236 -0.000940 0.145411 0.125265 0.078216 -0.029108 0.052220 0.068170 0.002823 0.000916 0.003489 0.001714 0.000122 0.000803 -0.000608 0.002834 0.001656 0.000506 0.000394 0.000332 0.000591 -0.000234 -0.000537 -0.000039 -0.000174 0.006129 -0.004055 0.004042 0.004258 -0.028978 -0.040582 -0.066484 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0.2161 0.7267 -0.652 0.9266 -0.3632 -0.0978 0.3079 0.583 0.7518 -0.0392 -0.0327 0.0719 -5.261 -4.393 9.653 -1.877 -1.567 3.445 -1.755 -1.465 3.22 5 C 13 0.3296 0.6196 0.7124 0.9029 -0.4275 -0.0459 -0.2761 -0.6583 0.7003 -0.0037 7.0E-4 0.003 -1.966 0.353 1.614 -0.702 0.126 0.576 -0.656 0.118 0.538 6 H 1 0.3251 0.6324 0.7031 -0.2278 -0.6692 0.7073 0.9178 -0.3901 -0.0735 -0.0015 -0.0011 0.0026 -0.809 -0.581 1.39 -0.289 -0.207 0.496 -0.27 -0.194 0.464 7 H 1 0.0634 0.7924 -0.6067 0.2922 0.5665 0.7705 0.9542 -0.2261 -0.1957 -0.0056 -6.0E-4 0.0061 -2.979 -0.298 3.277 -1.063 -0.106 1.169 -0.994 -0.099 1.093 8 H 1 0.3127 0.484 0.8173 -0.1036 0.8727 -0.4772 0.9442 -0.0645 -0.323 -0.0015 -0.0011 0.0026 -0.81 -0.579 1.389 -0.289 -0.207 0.496 -0.27 -0.193 0.463 9 H 1 0.3558 0.5572 0.7503 0.8928 0.0346 -0.449 -0.2761 0.8297 -0.4852 -0.0038 8.0E-4 0.0029 -2.005 0.44 1.565 -0.715 0.157 0.559 -0.669 0.147 0.522 10 H 1 0.8218 0.0975 -0.5614 -0.3959 0.8062 -0.4396 0.4097 0.5836 0.7011 -0.1699 -0.1613 0.3311 -22.793 -21.642 44.435 -8.133 -7.722 15.856 -7.603 -7.219 14.822 11 C 13 0.7999 -0.5979 0.0523 -0.4487 -0.5378 0.7137 0.3986 0.5943 0.6985 -0.1556 -0.1477 0.3034 -20.886 -19.826 40.711 -7.453 -7.074 14.527 -6.967 -6.613 13.58 12 C 13 0.931 -0.2764 -0.2385 0.0508 0.7451 -0.6651 0.3615 0.6071 0.7077 -0.1026 -0.1007 0.2034 -17.571 -17.247 34.818 -6.27 -6.154 12.424 -5.861 -5.753 11.614 13 B 11 0.3063 0.5714 0.7614 0.947 -0.2644 -0.1826 0.097 0.7769 -0.6221 -0.084 0.0395 0.0445 -3.239 1.525 1.715 -1.156 0.544 0.612 -1.081 0.509 0.572 14 N 14 -0.6891 0.7064 -0.1618 -0.5944 -0.4233 0.6838 0.4145 0.5674 0.7115 -0.0748 -0.0549 0.1297 -2.886 -2.117 5.003 -1.03 -0.755 1.785 -0.963 -0.706 1.669 15 N 14 0.7287 0.2583 -0.6342 -0.5486 0.7746 -0.3149 0.4099 0.5774 0.7061 -0.0812 -0.0612 0.1424 -3.131 -2.362 5.493 -1.117 -0.843 1.96 -1.044 -0.788 1.832 16 N 14 0.1467 -0.68 0.7184 0.8024 -0.3429 -0.4885 0.5785 0.6481 0.4953 -0.0037 -0.0032 0.0069 -0.494 -0.427 0.92 -0.176 -0.152 0.328 -0.165 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0.001970895 -0.000397782 0.000282425 0.000589410 -0.001106420 -0.001097985 -0.039439955 -0.031453840 0.019857240 -0.032456845 0.021426898 -0.045793031 -0.001360519 -0.021273617 0.004459717 -0.028104669 0.007203948 -0.012064239 -0.010830138 -0.001919810 0.017547289 0.000233387 -0.001080666 -0.020503996 -0.008781544 0.015462061 -0.006236226 -0.019543682 -0.012097722 0.002946032 0.069086843 0.014289450 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7579 0.7600 0.7580 0.7590 0.7584 0.7586 0.7584 0.7586 0.7584 0.7584 0.7584 0.7582 0.7582 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7582 0.7580 0.7580 0.7579 0.7579 0.7580 0.7580 0.7580 0.7580 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7580 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 open 1 1 1 -1628.74734702644 -1628.74735067528 -0.000003648840 -1628.74735090250 -0.000000227220 -1628.74735091753 -0.000000015035 -1628.74735092585 -0.000000008315 -1628.74735092631 -0.000000000468 -1628.74735092652 -0.000000000205 -1628.74735092654 -0.000000000024 -1628.74735093 8 0.7581 1.616124964185e+03 -9.759128703728e+03 3.549259989451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572381776 LenY= 1572146066 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. 0.7581 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C H H H H H C C B N N N C H H C C O O O O C H H H C H H H C C F F F F F F 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.01369 -0.01020 0.01344 -0.01026 0.01387 -0.00103 0.00048 -0.00106 0.00048 -0.00103 0.03608 0.03218 0.03987 -0.03687 -0.00908 -0.00636 0.00036 0.00026 0.00022 0.00034 0.00068 0.00003 -0.00011 0.00162 0.00229 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00000 -0.00000 -0.01762 -0.01687 0.01805 -0.00068 0.01295 0.00678 0.01820 0.00062 15.39425 -11.47159 15.10717 -11.52965 15.58912 -4.61964 2.16418 -4.75457 2.16745 -4.60011 40.56291 36.17346 57.18652 -11.91301 -2.93511 -2.05532 0.40474 1.15270 0.99536 0.38317 0.76411 -0.01840 0.06569 -0.98092 -1.38711 0.01073 0.00277 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1628.7473509 0.758072 0. 0.750054 9.528E-9 5.281E-6 4.7822658,-1.7339369,-3.0483289,8.6525507,1.4870204,5.0482924 C01[X(C14H13B1F6N3O4)] 3.7933988 -0.0411354 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AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:1.2867,1.113,2.0584;2.5939,1.3191,2.4561;3.4416,2.0623,1.635;2.9563,2.5747,.4329;1.6411,2.3341,.0834;.5609,.5293,2.6247;2.9415,.89,3.3954;4.479,2.235,1.9285;3.5925,3.1473,-.2414;1.1797,2.6696,-.8461;-2.5433,.5402,.4461;-2.2852,1.2828,-.8015;-.5856,1.3532,.46;.8307,1.6287,.8988;-1.5073,.5796,1.2462;-1.0826,1.796,-.812;.1156,-1.5969,-1.2209;-.1731,-2.4951,-1.7824;-.6167,-.8059,-1.439;1.4935,-1.1262,-1.6111;.0748,-1.9028,.2628;2.2619,-2.1415,-2.0036;-1.0473,-2.5186,.5943;1.8792,.0131,-1.5605;.9546,-1.6229,1.0401;3.6058,-1.8252,-2.3282;4.123,-1.3965,-1.4577;4.0801,-2.7671,-2.6244;3.6483,-1.1015,-3.1548;-1.2577,-2.7481,1.9841;-1.3537,-1.7825,2.499;-2.1954,-3.3076,2.058;-.4254,-3.326,2.4091;-3.8331,-.1445,.8272;-3.1696,1.3451,-2.0217;-4.8087,.7424,1.0492;-3.6993,-.8703,1.9363;-4.2514,-.9661,-.1433;-4.4642,1.4359,-1.7023;-3.0216,.2319,-2.7615;-2.8683,2.3797,-2.7965; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 117 C1[X(C14H13BF6N3O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 0 0 0 0 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:1.2867,1.113,2.0584;2.5939,1.3191,2.4561;3.4416,2.0623,1.635;2.9563,2.5747,.4329;1.6411,2.3341,.0834;.5609,.5293,2.6247;2.9415,.89,3.3954;4.479,2.235,1.9285;3.5925,3.1473,-.2414;1.1797,2.6696,-.8461;-2.5433,.5402,.4461;-2.2852,1.2828,-.8015;-.5856,1.3532,.46;.8307,1.6287,.8988;-1.5073,.5796,1.2462;-1.0826,1.796,-.812;.1156,-1.5969,-1.2209;-.1731,-2.4951,-1.7824;-.6167,-.8059,-1.439;1.4935,-1.1262,-1.6111;.0748,-1.9028,.2628;2.2619,-2.1415,-2.0036;-1.0473,-2.5186,.5943;1.8792,.0131,-1.5605;.9546,-1.6229,1.0401;3.6058,-1.8252,-2.3282;4.123,-1.3965,-1.4577;4.0801,-2.7671,-2.6244;3.6483,-1.1015,-3.1548;-1.2577,-2.7481,1.9841;-1.3537,-1.7825,2.499;-2.1954,-3.3076,2.058;-.4254,-3.326,2.4091;-3.8331,-.1445,.8272;-3.1696,1.3451,-2.0217;-4.8087,.7424,1.0492;-3.6993,-.8703,1.9363;-4.2514,-.9661,-.1433;-4.4642,1.4359,-1.7023;-3.0216,.2319,-2.7615;-2.8683,2.3797,-2.7965; 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 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_adduct_2COOMe.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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 17 17 17 17 20 20 21 21 22 23 26 26 26 30 30 30 31 34 34 34 35 35 35 2 6 14 3 7 4 8 5 9 10 14 12 15 34 16 35 14 15 16 18 19 20 21 22 24 23 25 26 30 27 28 29 31 32 33 37 36 37 38 39 40 41 1.3818 1.09 1.3485 1.3947 1.0896 1.394 1.0918 1.3819 1.0896 1.0906 1.3488 1.4746 1.3095 1.5091 1.3076 1.5083 1.5081 1.4374 1.4355 1.0978 1.0998 1.5075 1.5155 1.3324 1.2038 1.3222 1.207 1.4183 1.4243 1.0995 1.0953 1.0994 1.0985 1.0944 1.0988 2.5788 1.3371 1.3322 1.3386 1.3365 1.3448 1.3272 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 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 15 1 1 5 11 12 18 18 18 19 19 20 17 17 22 17 17 23 20 21 22 22 22 27 27 28 23 23 23 31 31 32 30 11 11 11 36 36 37 12 12 12 39 39 40 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 17 17 17 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 31 34 34 34 34 34 34 35 35 35 35 35 35 37 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 34 34 16 35 35 15 16 16 5 13 13 13 13 19 20 21 20 21 21 22 24 24 23 25 25 26 30 27 28 29 28 29 29 31 32 33 32 33 33 37 36 37 38 37 38 38 39 40 41 40 41 41 34 124.0779 120.6812 115.2359 119.0203 119.4129 121.5635 119.4676 120.2403 120.2906 119.0403 121.5728 119.3816 124.3789 120.6627 114.9533 111.301 126.2775 122.3756 111.4324 127.0601 121.1003 122.7754 121.7762 115.3797 121.111 119.8614 118.9389 100.9132 100.9668 108.1743 111.3147 109.1756 109.436 108.7448 109.9399 111.429 125.2722 123.2874 111.2417 124.341 124.4172 116.3499 116.4251 110.577 106.2814 110.8209 110.2239 108.6876 110.2436 109.1915 105.9533 110.5081 110.0466 110.3165 110.7283 106.7461 111.3823 111.8132 111.2516 107.2454 107.4245 107.4919 112.1722 110.2641 111.803 107.1153 107.8472 107.4046 117.7583 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|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 34 34 12 34 12 12 12 15 15 15 11 35 11 11 11 16 16 16 15 15 16 16 14 16 14 15 18 18 19 19 21 21 18 18 19 19 20 20 17 24 17 25 20 20 20 21 21 21 23 32 33 30 11 36 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 20 20 21 21 22 22 22 23 23 23 30 30 30 31 34 34 34 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 34 34 34 34 34 34 16 16 35 35 35 35 35 35 14 14 14 14 15 15 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 26 26 26 30 30 30 31 31 31 37 37 37 37 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 35 16 35 13 13 36 37 38 36 37 38 13 13 39 40 41 39 40 41 1 5 1 5 11 11 12 12 22 24 22 24 22 24 23 25 23 25 23 25 26 26 30 30 27 28 29 31 32 33 37 37 37 34 31 31 31 178.6913 -0.652 -0.4533 -179.7966 1.3911 177.9306 -177.8256 -1.2861 -0.2647 -179.8301 179.0639 -0.5015 0.0757 -179.0808 179.6408 0.4844 -178.2883 0.8398 0.8869 -179.985 -1.588 -178.1588 177.6183 1.0475 0.3279 172.997 177.898 -9.4329 -0.6812 -178.3619 -67.9658 172.0579 51.8572 109.3535 -10.6228 -130.8235 0.2201 -172.9503 40.14 -79.1494 161.437 -147.8334 92.8771 -26.5364 1.6197 178.2343 -175.2257 1.3888 -176.152 0.88 176.3733 -0.6913 -29.4364 151.7651 -148.9561 32.2454 91.6693 -87.1292 -47.4825 132.3681 70.3406 -109.8089 -169.8635 9.9871 -176.7932 2.0333 -174.3623 5.7873 60.3449 179.9698 -60.2469 64.5164 -176.9943 -56.9976 75.2452 -40.6551 -163.1247 -87.5116 -26.5705 -148.9439 95.8058 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|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. 0.00058 0.00114 0.00200 0.00270 0.00293 0.00362 0.00444 0.00725 0.00858 0.01082 0.01493 0.01567 0.01749 0.01772 0.01904 0.01964 0.02253 0.02320 0.02466 0.02577 0.02742 0.03073 0.03103 0.03138 0.03844 0.03904 0.04600 0.04784 0.05081 0.05897 0.06775 0.06972 0.07745 0.08226 0.08442 0.08601 0.09824 0.10575 0.10781 0.11224 0.11607 0.11906 0.12230 0.12804 0.12850 0.13133 0.13378 0.13969 0.14515 0.14640 0.16030 0.17424 0.18210 0.18834 0.18978 0.19033 0.19126 0.19671 0.19882 0.20838 0.21066 0.21194 0.21655 0.22076 0.22288 0.23214 0.23812 0.24036 0.25060 0.25277 0.25857 0.27380 0.27579 0.28168 0.29765 0.30049 0.31295 0.33806 0.34327 0.34591 0.34641 0.34864 0.35067 0.35188 0.35294 0.35693 0.36015 0.36613 0.36688 0.37172 0.37243 0.37339 0.37487 0.37550 0.37613 0.37853 0.38444 0.38868 0.39375 0.40014 0.40233 0.42021 0.45132 0.45251 0.50149 0.50367 0.51320 0.52211 0.52362 0.55007 0.56016 0.56327 0.64459 0.79895 0.91820 0.94039 3.51284 Angle between quadratic step and forces= 71.08 degrees. 1 2 3 0.00094943 0.00000290 0.00000000 0.00000044 0.00000000 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.61127 2.05985 2.54838 2.63551 2.05907 2.63429 2.06328 2.61148 2.05903 2.06096 2.54888 2.78661 2.47469 2.85185 2.47107 2.85023 2.84993 2.71637 2.71279 2.07455 2.07828 2.84877 2.86384 2.51792 2.27485 2.49859 2.28081 2.68021 2.69144 2.07785 2.06988 2.07764 2.07580 2.06815 2.07646 4.87328 2.52684 2.51749 2.52963 2.52560 2.54130 2.50808 2.16557 2.10628 2.01125 2.07730 2.08415 2.12168 2.08510 2.09859 2.09947 2.07764 2.12185 2.08360 2.17082 2.10596 2.00631 1.94257 2.20396 2.13586 1.94486 2.21762 2.11360 2.14284 2.12540 2.01376 2.11379 2.09198 2.07588 1.76127 1.76220 1.88800 1.94281 1.90547 1.91002 1.89795 1.91881 1.94480 2.18641 2.15177 1.94153 2.17016 2.17149 2.03069 2.03200 1.92993 1.85496 1.93419 1.92377 1.89696 1.92411 1.90575 1.84923 1.92873 1.92068 1.92539 1.93257 1.86307 1.94399 1.95151 1.94171 1.87178 1.87491 1.87609 1.95777 1.92447 1.95133 1.86952 1.88229 1.87456 2.05527 3.11875 -0.01138 -0.00791 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4.998931 7.216019 6.229865 9.423615 9.520278 10.238300 9.622603 5.066322 4.518263 4.924436 6.133144 1.337145 3.532774 0.000000 5.367308 6.683390 7.725504 7.643641 6.497803 4.536670 7.023337 8.748010 8.605398 6.639029 2.355064 3.759059 4.101051 5.276566 2.717176 4.637789 5.004905 5.376039 4.571476 6.294008 4.255608 7.257656 3.398569 6.642794 4.798745 8.512426 8.543032 9.214918 8.941922 3.080485 2.578828 2.866460 4.119722 1.332196 4.566643 2.149165 0.000000 6.311945 7.670548 8.456757 8.051145 6.757594 5.749418 8.228325 9.526813 8.857550 6.573371 2.352416 3.058847 4.379672 5.800614 3.442352 4.256502 4.542039 4.653705 3.862042 5.931668 4.445065 6.874978 3.635964 6.367999 5.379099 8.200479 8.487850 8.877647 8.455296 4.082100 4.005635 3.815189 5.169376 1.338624 3.168673 2.156817 2.153760 0.000000 6.878900 8.192777 8.604163 7.805087 6.424175 6.692923 9.007084 9.685116 8.364947 5.840202 3.017864 2.362749 4.441318 5.902415 4.262559 3.515326 5.513987 5.819987 4.460712 6.485896 5.967487 7.624209 5.708463 6.502501 6.800005 8.726465 9.045531 9.566559 8.623198 6.432433 6.138735 6.464350 7.476024 3.048650 1.336490 2.858370 4.375250 2.871464 0.000000 6.524509 7.742022 8.028278 7.171364 5.852683 6.475595 8.596441 9.070157 7.654812 5.221309 3.257689 2.342732 4.191586 5.494481 4.298298 3.163356 3.944630 4.063149 2.934222 4.853286 4.826104 5.841481 4.766978 5.050537 5.805434 6.952854 7.442911 7.710144 6.813195 5.874715 5.874783 6.036439 6.792235 3.698522 1.344800 4.239831 4.872716 3.130933 2.156983 0.000000 6.514494 7.651780 7.717146 6.662807 5.350769 6.676247 8.620438 8.736657 6.989922 4.502677 3.742201 2.350194 4.107173 5.282229 4.629890 2.732755 5.215329 5.661798 4.130468 5.720305 6.030030 6.883964 6.229465 5.446745 6.734612 7.733987 8.057923 8.648610 7.396786 7.193194 6.903683 7.507628 8.100701 4.520384 1.327220 4.608220 5.801085 4.488554 2.152904 2.153544 0.000000 C14H13BF6N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:2.0677,-.1129,2.3344;3.3859,-.0465,2.7437;4.1475,1.0683,2.3943;3.5674,2.0854,1.6378;2.2458,1.9644,1.2524;1.4049,-.9527,2.5431;3.8089,-.8681,3.3211;5.1918,1.14,2.7048;4.1348,2.9643,1.3332;1.7141,2.6927,.639;-1.8227,-.0531,.7668;-1.6748,1.2368,.0677;.0931,.7749,1.1382;1.5193,.8875,1.6153;-.7431,-.3535,1.4443;-.4997,1.7669,.2865;.8251,-.8526,-1.8343;.5442,-1.358,-2.7675;.0456,-.1143,-1.596;2.154,-.1535,-1.9683;.8882,-1.8726,-.7153;2.9427,-.7713,-2.8467;-.1825,-2.6483,-.7132;2.4896,.8255,-1.3533;1.7998,-1.966,.0703;4.2487,-.2404,-3.0024;4.7975,-.279,-2.0504;4.7466,-.8648,-3.7521;4.2079,.804,-3.3434;-.2976,-3.5669,.3692;-.4063,-3.007,1.3079;-1.2026,-4.1504,.1735;.5844,-4.2206,.4147;-3.0544,-.925,.7811;-2.6334,1.8489,-.923;-4.0544,-.3452,1.4534;-2.8207,-2.1025,1.3586;-3.4929,-1.1657,-.4606;-3.909,1.6735,-.565;-2.4798,1.2803,-2.132;-2.427,3.1519,-1.068; 0.2396150 0.1311643 0.1283436 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= 480 480 480 480 480 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1628.74735092660 -1628.74735093 1 0.7581 1.616124967730e+03 -9.759128697642e+03 3.549259979819e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572381776 LenY= 1572146066 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. 0.7581 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12429 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.37D-14 1.00D-09 XBig12= 2.36D+02 8.07D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.37D-14 1.00D-09 XBig12= 3.16D+01 1.39D+00. 123 vectors produced by pass 2 Test12= 7.37D-14 1.00D-09 XBig12= 1.28D+00 2.04D-01. 123 vectors produced by pass 3 Test12= 7.37D-14 1.00D-09 XBig12= 3.61D-02 4.82D-02. 123 vectors produced by pass 4 Test12= 7.37D-14 1.00D-09 XBig12= 6.45D-04 5.55D-03. 123 vectors produced by pass 5 Test12= 7.37D-14 1.00D-09 XBig12= 7.47D-06 3.40D-04. 123 vectors produced by pass 6 Test12= 7.37D-14 1.00D-09 XBig12= 7.71D-08 2.43D-05. 95 vectors produced by pass 7 Test12= 7.37D-14 1.00D-09 XBig12= 7.51D-10 2.17D-06. 21 vectors produced by pass 8 Test12= 7.37D-14 1.00D-09 XBig12= 6.20D-12 2.29D-07. 3 vectors produced by pass 9 Test12= 7.37D-14 1.00D-09 XBig12= 5.22D-14 1.57D-08. 1 vectors produced by pass 10 Test12= 7.37D-14 1.00D-09 XBig12= 5.77D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 981 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.588 18.773 169.563 28.759 -13.296 152.626 247.809 15.699 203.379 30.319 -18.127 175.835 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 C C C C C H H H H H C C B N N N C H H C C O O O O C H H H C H H H C C F F F F F F 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.01369 -0.01020 0.01344 -0.01026 0.01387 -0.00103 0.00048 -0.00106 0.00048 -0.00103 0.03608 0.03218 0.03987 -0.03687 -0.00908 -0.00636 0.00036 0.00026 0.00022 0.00034 0.00068 0.00003 -0.00011 0.00162 0.00229 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00000 -0.00000 -0.01762 -0.01687 0.01805 -0.00068 0.01295 0.00678 0.01820 0.00062 15.39436 -11.47164 15.10721 -11.52968 15.58911 -4.61967 2.16420 -4.75458 2.16746 -4.60010 40.56373 36.17243 57.18653 -11.91303 -2.93530 -2.05511 0.40474 1.15270 0.99536 0.38315 0.76414 -0.01839 0.06567 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2544 18.9939 30.8538 33.8045 39.5865 50.8763 52.7722 58.2457 75.8437 84.3959 93.1971 110.5834 113.4022 115.4353 118.5111 148.4428 150.7750 158.1391 198.6500 202.5929 210.3937 213.0742 239.7535 257.3149 272.0047 291.0823 300.6837 320.7184 330.8168 384.7596 414.8772 425.2609 437.0104 450.9210 481.1659 490.3046 502.8680 549.4377 581.9859 590.6085 620.0508 632.0874 661.6492 663.5809 670.5215 686.5846 707.1071 708.0040 750.9306 780.7994 791.6268 798.8778 820.1386 871.2338 896.6151 904.5678 950.1114 977.8743 1001.3614 1001.9078 1032.6068 1046.8624 1053.0432 1070.8389 1074.0144 1101.2688 1107.1464 1110.6512 1173.8189 1176.8252 1181.4703 1185.0666 1188.1872 1201.8351 1211.9110 1213.5611 1215.3429 1220.2052 1227.3111 1240.5416 1270.4281 1279.1319 1292.8541 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1628.7473509 0.758072 0. 0.750054 5.517E-9 5.296E-6 0.2864925 0.3135109 -1628.43384 -1628.4328958 -1628.5236861 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248.1566752|27.2558129|150.8135223|19.2717161|-12.8214845|170.8071709 -0.000003726 0.000001150 -0.000001250 0.000003858 -0.000000078 -0.000002290 0.000000226 -0.000003581 0.000002460 -0.000001441 0.000000477 -0.000002686 0.000002065 -0.000002252 0.000006443 0.000001570 -0.000005114 -0.000001126 -0.000000295 -0.000002371 0.000000186 0.000000684 -0.000001926 0.000000795 0.000001680 -0.000001379 0.000001318 0.000001226 -0.000001226 0.000000130 -0.000005755 -0.000001156 -0.000009737 0.000015425 0.000004463 0.000000349 0.000009913 -0.000015439 0.000004493 0.000001504 0.000004559 0.000004168 0.000001875 0.000004012 0.000000411 -0.000007366 0.000011555 0.000001512 0.000001842 -0.000007555 0.000000416 -0.000002743 0.000001922 0.000001120 -0.000000082 0.000003975 0.000001256 -0.000003985 -0.000006588 -0.000005789 0.000008176 0.000014715 0.000000121 -0.000003696 0.000002938 0.000001984 -0.000008340 -0.000010634 -0.000002734 0.000002970 0.000002015 0.000000937 -0.000003135 0.000001204 -0.000001573 0.000003660 -0.000000605 -0.000001031 -0.000000104 -0.000001546 -0.000000811 -0.000001500 -0.000000921 -0.000000621 -0.000001513 0.000000003 0.000000202 0.000013530 0.000001201 0.000010369 -0.000014440 -0.000008722 -0.000010631 -0.000003094 0.000001726 -0.000000805 -0.000003357 -0.000000872 0.000000649 -0.000016574 0.000007309 0.000002484 -0.000003181 -0.000012939 -0.000001169 0.000000700 -0.000002977 0.000000055 0.000011085 0.000002044 0.000001135 0.000002799 0.000005497 0.000003627 -0.000000296 0.000005150 -0.000003113 0.000000033 0.000009597 0.000000507 -0.000000198 0.000002369 -0.000001758 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:1.2867,1.113,2.0584;2.5939,1.3191,2.4561;3.4416,2.0623,1.635;2.9563,2.5747,.4329;1.6411,2.3341,.0834;.5609,.5293,2.6247;2.9415,.89,3.3954;4.479,2.235,1.9285;3.5925,3.1473,-.2414;1.1797,2.6696,-.8461;-2.5433,.5402,.4461;-2.2852,1.2828,-.8015;-.5856,1.3532,.46;.8307,1.6287,.8988;-1.5073,.5796,1.2462;-1.0826,1.796,-.812;.1156,-1.5969,-1.2209;-.1731,-2.4951,-1.7824;-.6167,-.8059,-1.439;1.4935,-1.1262,-1.6111;.0748,-1.9028,.2628;2.2619,-2.1415,-2.0036;-1.0473,-2.5186,.5943;1.8792,.0131,-1.5605;.9546,-1.6229,1.0401;3.6058,-1.8252,-2.3282;4.123,-1.3965,-1.4577;4.0801,-2.7671,-2.6244;3.6483,-1.1015,-3.1548;-1.2577,-2.7481,1.9841;-1.3537,-1.7825,2.499;-2.1954,-3.3076,2.058;-.4254,-3.326,2.4091;-3.8331,-.1445,.8272;-3.1696,1.3451,-2.0217;-4.8087,.7424,1.0492;-3.6993,-.8703,1.9363;-4.2514,-.9661,-.1433;-4.4642,1.4359,-1.7023;-3.0216,.2319,-2.7615;-2.8683,2.3797,-2.7965; Gaussian 16 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C14H13BF6N3O4)] UwB97XD def2TZVPP SP #p wB97xD/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 0 0 0 0 0 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:1.2867,1.113,2.0584;2.5939,1.3191,2.4561;3.4416,2.0623,1.635;2.9563,2.5747,.4329;1.6411,2.3341,.0834;.5609,.5293,2.6247;2.9415,.89,3.3954;4.479,2.235,1.9285;3.5925,3.1473,-.2414;1.1797,2.6696,-.8461;-2.5433,.5402,.4461;-2.2852,1.2828,-.8015;-.5856,1.3532,.46;.8307,1.6287,.8988;-1.5073,.5796,1.2462;-1.0826,1.796,-.812;.1156,-1.5969,-1.2209;-.1731,-2.4951,-1.7824;-.6167,-.8059,-1.439;1.4935,-1.1262,-1.6111;.0748,-1.9028,.2628;2.2619,-2.1415,-2.0036;-1.0473,-2.5186,.5943;1.8792,.0131,-1.5605;.9546,-1.6229,1.0401;3.6058,-1.8252,-2.3282;4.123,-1.3965,-1.4577;4.0801,-2.7671,-2.6244;3.6483,-1.1015,-3.1548;-1.2577,-2.7481,1.9841;-1.3537,-1.7825,2.499;-2.1954,-3.3076,2.058;-.4254,-3.326,2.4091;-3.8331,-.1445,.8272;-3.1696,1.3451,-2.0217;-4.8087,.7424,1.0492;-3.6993,-.8703,1.9363;-4.2514,-.9661,-.1433;-4.4642,1.4359,-1.7023;-3.0216,.2319,-2.7615;-2.8683,2.3797,-2.7965; chk=11_adduct_2COOMe.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 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_adduct_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1050 A 1050 1649 1203 105 104 2965.0321554954 41 41 41 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 -0.0357563297 0.000000 1.381823 0.000000 2.392551 1.394653 0.000000 2.750768 2.408546 1.394006 0.000000 2.348944 2.750913 2.392337 1.381938 0.000000 1.090028 2.187586 3.410045 3.837441 3.298865 0.000000 2.139050 1.089611 2.173289 3.408040 3.839991 2.528141 0.000000 3.386292 2.161241 1.091841 2.161193 3.386404 4.329705 2.514941 0.000000 3.839831 3.408180 2.172784 1.089590 2.138801 4.925349 4.329577 2.515259 0.000000 3.297074 3.837712 3.411929 2.191178 1.090613 4.124329 4.925536 4.332749 2.532866 0.000000 4.194823 5.571147 6.288885 5.863920 4.567212 3.792382 6.237278 7.374500 6.702061 4.479389 0.000000 4.578905 5.866753 6.272263 5.537754 4.159894 4.517346 6.714638 7.356263 6.191735 3.732418 1.474613 0.000000 2.473506 3.754305 4.254669 3.746727 2.462169 2.584423 4.612110 5.346450 4.600744 2.560233 2.119887 2.117765 0.000000 1.348545 2.372699 2.747171 2.372811 1.348810 2.064013 3.351692 3.839012 3.351644 2.061533 3.574063 3.566478 1.508117 0.000000 2.958169 4.339453 5.180921 4.956427 3.787249 2.486003 4.950498 6.248402 5.900338 3.995713 1.309549 2.300521 1.437444 2.586071 0.000000 3.784033 4.942041 5.150448 4.297522 2.917157 4.014450 5.891980 6.215626 4.899750 2.425310 2.300777 1.307636 1.435545 2.572035 2.428155 0.000000 4.412379 5.307127 5.710417 5.311072 4.413819 4.416743 5.956595 6.606220 5.962841 4.413214 3.796843 3.772650 3.467090 3.925494 3.668479 3.621405 0.000000 5.468113 6.337849 6.746413 6.356350 5.485759 5.395095 6.925924 7.601720 6.956275 5.420406 4.449332 4.437972 4.472995 5.020138 4.517254 4.492400 1.097802 0.000000 4.420056 5.476798 5.843505 5.263028 4.156398 4.436514 6.237647 6.823044 5.897408 3.957059 3.012842 2.748312 2.875599 3.672586 3.150052 2.716623 1.099779 1.779844 0.000000 4.303705 4.871555 4.949611 4.473726 3.855755 4.642425 5.588074 5.721831 4.954167 3.884852 4.827524 4.553894 3.841843 3.785292 4.480945 3.976657 1.507505 2.163528 2.141365 0.000000 3.713219 4.640828 5.379663 5.327342 4.520781 3.424889 5.082437 6.268463 6.175091 4.833000 3.585585 4.104964 3.328235 3.667121 3.103648 4.021906 1.515476 2.143541 2.139480 2.475376 0.000000 5.295532 5.654632 5.683614 5.353674 4.977203 5.607797 6.229067 6.287386 5.731246 5.065437 6.023484 5.817868 5.137204 4.968603 5.672069 5.301808 2.348538 2.470419 3.223198 1.332426 3.158588 0.000000 4.558431 5.608261 6.497548 6.480490 5.571122 3.999752 5.947722 7.410625 7.370737 5.826795 3.408173 4.234468 3.901552 4.562853 3.199222 4.538040 2.344525 2.532432 2.693053 3.641222 1.322195 4.223967 0.000000 3.828491 4.283615 4.105113 3.419930 2.854198 4.418145 5.143771 4.885616 3.807697 2.838518 4.884944 4.419366 3.457389 3.123752 4.434721 3.537074 2.411965 3.248338 2.629657 1.203798 3.201685 2.232741 4.429064 0.000000 2.938007 3.653395 4.485465 4.689904 4.128487 2.701375 3.976111 5.300367 5.599529 4.694041 4.155370 4.725573 3.400902 3.256999 3.309748 4.389619 2.411861 3.162106 3.046716 2.750675 1.206955 3.352937 2.238059 3.208481 0.000000 5.766577 5.813751 5.553963 5.234953 5.193830 6.272635 6.369704 5.947024 5.392605 5.318521 7.148663 6.833391 5.953520 5.481266 6.686049 6.114951 3.668742 3.876433 4.433902 2.337634 4.380310 1.418308 5.538345 2.636261 4.291305 0.000000 5.167695 5.003018 4.689599 4.550395 4.738388 5.750043 5.493327 4.978044 4.733561 5.056774 7.198245 6.976738 5.780095 5.054128 6.551055 6.140570 4.019375 4.446179 4.776410 2.647754 4.427660 2.077697 5.674664 2.651827 4.040905 1.099548 0.000000 6.692239 6.687031 6.470912 6.256554 6.269194 7.127616 7.135005 6.775589 6.394968 6.413481 8.014650 7.761548 6.946845 6.503388 7.576283 7.124518 4.365287 4.344213 5.225994 3.226347 5.012436 2.020503 6.059001 3.702015 4.950363 1.095335 1.800400 0.000000 6.136620 6.201003 5.744069 5.183121 5.130103 6.752273 6.882606 6.136932 5.151965 5.064162 7.348251 6.813916 6.084219 5.641292 6.983861 6.022013 4.057674 4.292797 4.606667 2.650706 5.009115 2.080601 6.173476 2.629372 5.012444 1.099441 1.786744 1.800528 0.000000 4.624582 5.621325 6.733852 6.963898 6.151769 3.802402 5.732401 7.598951 7.951833 6.580413 3.851050 5.006277 4.426656 4.969431 3.417601 5.338224 3.671939 3.927644 3.987467 4.808858 2.335119 5.353189 1.424250 5.479753 2.655444 6.565122 6.528712 7.051916 7.292940 0.000000 3.943311 5.020527 6.206807 6.467679 5.634818 3.004292 5.137580 7.105433 7.501846 6.117962 3.320321 4.599684 3.818486 4.355333 2.678211 4.882806 4.003930 4.497976 4.123673 5.042902 2.656299 5.785749 2.064871 5.491399 2.735374 6.921029 6.767487 7.532879 7.579494 1.098466 0.000000 5.627220 6.670944 7.796782 7.986365 7.102565 4.758048 6.767227 8.676662 8.969461 7.453289 4.186211 5.408889 5.183458 5.904881 4.030183 5.959963 4.361013 4.415690 4.580304 5.641723 3.217112 6.141928 2.020663 6.381390 3.714390 7.422251 7.478898 7.848420 8.135578 1.094417 1.796817 0.000000 4.770589 5.540336 6.677318 7.082356 6.458825 3.985246 5.484835 7.430295 8.066696 7.008572 4.825582 5.916738 5.071506 5.329905 4.216232 6.086191 4.057041 4.280479 4.603806 4.968265 2.623412 5.300583 2.081452 5.676101 2.584411 6.398814 6.273973 6.778433 7.245652 1.098816 1.803382 1.804551 0.000000 5.413772 6.789789 7.644857 7.324304 6.055056 4.794935 7.318486 8.715839 8.192464 5.987215 1.509132 2.661855 3.595016 4.990014 2.471613 3.744012 4.679354 5.072501 3.989715 5.939844 4.322235 7.010690 3.667502 6.193191 5.015253 8.253367 8.371798 9.022670 8.528891 3.840486 3.409578 3.768533 4.923061 0.000000 6.046435 7.298532 7.589077 6.712936 5.343450 6.014180 8.179045 8.654294 7.220977 4.695992 2.670229 1.508275 3.582679 4.961054 3.745392 2.454040 4.482115 4.876813 3.388762 5.293454 5.127781 6.454298 5.125931 5.241854 5.932347 7.486721 7.811293 8.356480 7.331631 6.037849 5.789334 6.264239 6.998712 3.282591 0.000000 6.189514 7.557181 8.375804 8.002086 6.713209 5.600019 8.098908 9.447946 8.833435 6.570178 2.353055 3.175688 4.307578 5.710656 3.311294 4.296324 5.905550 6.323653 5.114841 7.091400 5.609379 8.223791 4.998931 7.216019 6.229865 9.423615 9.520278 10.238300 9.622603 5.066322 4.518263 4.924436 6.133144 1.337145 3.532774 0.000000 5.367308 6.683390 7.725504 7.643641 6.497803 4.536670 7.023337 8.748010 8.605398 6.639029 2.355064 3.759059 4.101051 5.276566 2.717176 4.637789 5.004905 5.376039 4.571476 6.294008 4.255608 7.257656 3.398569 6.642794 4.798745 8.512426 8.543032 9.214918 8.941922 3.080485 2.578828 2.866460 4.119722 1.332196 4.566643 2.149165 0.000000 6.311945 7.670548 8.456757 8.051145 6.757594 5.749418 8.228325 9.526813 8.857550 6.573371 2.352416 3.058847 4.379672 5.800614 3.442352 4.256502 4.542039 4.653705 3.862042 5.931668 4.445065 6.874978 3.635964 6.367999 5.379099 8.200479 8.487850 8.877647 8.455296 4.082100 4.005635 3.815189 5.169376 1.338624 3.168673 2.156817 2.153760 0.000000 6.878900 8.192777 8.604163 7.805087 6.424175 6.692923 9.007084 9.685116 8.364947 5.840202 3.017864 2.362749 4.441318 5.902415 4.262559 3.515326 5.513987 5.819987 4.460712 6.485896 5.967487 7.624209 5.708463 6.502501 6.800005 8.726465 9.045531 9.566559 8.623198 6.432433 6.138735 6.464350 7.476024 3.048650 1.336490 2.858370 4.375250 2.871464 0.000000 6.524509 7.742022 8.028278 7.171364 5.852683 6.475595 8.596441 9.070157 7.654812 5.221309 3.257689 2.342732 4.191586 5.494481 4.298298 3.163356 3.944630 4.063149 2.934222 4.853286 4.826104 5.841481 4.766978 5.050537 5.805434 6.952854 7.442911 7.710144 6.813195 5.874715 5.874783 6.036439 6.792235 3.698522 1.344800 4.239831 4.872716 3.130933 2.156983 0.000000 6.514494 7.651780 7.717146 6.662807 5.350769 6.676247 8.620438 8.736657 6.989922 4.502677 3.742201 2.350194 4.107173 5.282229 4.629890 2.732755 5.215329 5.661798 4.130468 5.720305 6.030030 6.883964 6.229465 5.446745 6.734612 7.733987 8.057923 8.648610 7.396786 7.193194 6.903683 7.507628 8.100701 4.520384 1.327220 4.608220 5.801085 4.488554 2.152904 2.153544 0.000000 C14H13BF6N3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.96891919999985 AuxInfo=1/0/N:3,2,4,1,5,11,12,34,35,13,36,37,38,39,40,41,15,16,14;26,30,17,20,21,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:41nC3C3C3C3C3HHHHHC3C3BNN2N2CHHC3C3OOO1O1CHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;;s17;s17;s17;s17;s20;s21;s20;s21;s22;s26;s26;s26;s23;s30;s30;s30;s11;s12;s34;s34;s34;s35;s35;s35;/rC:2.0677,-.1129,2.3344;3.3859,-.0465,2.7437;4.1475,1.0683,2.3943;3.5674,2.0854,1.6378;2.2458,1.9644,1.2524;1.4049,-.9527,2.5431;3.8089,-.8681,3.3211;5.1918,1.14,2.7048;4.1348,2.9643,1.3332;1.7141,2.6927,.639;-1.8227,-.0531,.7668;-1.6748,1.2368,.0677;.0931,.7749,1.1382;1.5193,.8875,1.6153;-.7431,-.3535,1.4443;-.4997,1.7669,.2865;.8251,-.8526,-1.8343;.5442,-1.358,-2.7675;.0456,-.1143,-1.596;2.154,-.1535,-1.9683;.8882,-1.8726,-.7153;2.9427,-.7713,-2.8467;-.1825,-2.6483,-.7132;2.4896,.8255,-1.3533;1.7998,-1.966,.0703;4.2487,-.2404,-3.0024;4.7975,-.279,-2.0504;4.7466,-.8648,-3.7521;4.2079,.804,-3.3434;-.2976,-3.5669,.3692;-.4063,-3.007,1.3079;-1.2026,-4.1504,.1735;.5844,-4.2206,.4147;-3.0544,-.925,.7811;-2.6334,1.8489,-.923;-4.0544,-.3452,1.4534;-2.8207,-2.1025,1.3586;-3.4929,-1.1657,-.4606;-3.909,1.6735,-.565;-2.4798,1.2803,-2.132;-2.427,3.1519,-1.068; 0.2396150 0.1311643 0.1283436 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= 1178 1178 1178 1178 1178 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1629.79402747102 -1629.99398471752 -0.199957246497 -1630.60851809674 -0.614533379217 -1630.61030990638 -0.001791809642 -1630.61034506912 -0.000035162740 -1630.61036978044 -0.000024711325 -1630.61037156323 -0.000001782782 -1630.61037244109 -0.000000877860 -1630.61037280324 -0.000000362154 -1630.61037305569 -0.000000252448 -1630.61037311582 -0.000000060128 -1630.61037314546 -0.000000029643 -1630.61037315816 -0.000000012699 -1630.61037316185 -0.000000003694 -1630.61037316261 -0.000000000753 -1630.61037316266 -0.000000000055 -1630.61037316 16 0.7578 1.623905097254e+03 -9.769992361782e+03 3.550480492200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569944112 LenY= 1568495700 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. 0.7578 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 C C C C C H H H H H C C B N N N C H H C C O O O O C H H H C H H H C C F F F F F F 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.00477 -0.00486 0.00466 -0.00490 0.00478 -0.00094 0.00043 -0.00099 0.00043 -0.00095 0.00610 0.00481 0.00901 -0.02132 -0.00851 -0.00756 0.00006 0.00024 0.00014 0.00026 0.00059 0.00004 -0.00009 0.00105 0.00101 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00000 -0.01388 -0.01333 0.01300 -0.00070 0.00947 0.00470 0.01344 0.00011 5.36487 -5.46807 5.23326 -5.50463 5.37760 -4.21558 1.92860 -4.40894 1.93888 -4.22951 6.86083 5.40373 12.91874 -6.88718 -2.75071 -2.44176 0.07127 1.09027 0.62107 0.28837 0.65790 -0.02331 0.05591 -0.63407 -0.61224 0.01075 0.00460 0.01006 0.00393 0.08172 -0.02693 0.00766 -0.01261 -15.60440 -14.98117 54.71586 -2.95268 39.84538 19.78405 56.54589 0.46637 1.91432 -1.95115 1.86736 -1.96419 1.91886 -1.50422 0.68817 -1.57322 0.69184 -1.50919 2.44812 1.92819 4.60973 -2.45752 -0.98152 -0.87128 0.02543 0.38904 0.22161 0.10290 0.23476 -0.00832 0.01995 -0.22625 -0.21846 0.00384 0.00164 0.00359 0.00140 0.02916 -0.00961 0.00273 -0.00450 -5.56804 -5.34565 19.52398 -1.05359 14.21782 7.05944 20.17698 0.16641 1.78953 -1.82395 1.74563 -1.83615 1.79377 -1.40616 0.64331 -1.47067 0.64674 -1.41081 2.28853 1.80249 4.30923 -2.29732 -0.91754 -0.81448 0.02377 0.36368 0.20717 0.09619 0.21945 -0.00778 0.01865 -0.21150 -0.20422 0.00359 0.00154 0.00335 0.00131 0.02726 -0.00898 0.00256 -0.00421 -5.20507 -4.99718 18.25125 -0.98491 13.29099 6.59925 18.86168 0.15556 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 -0.024087 0.015364 -0.025331 0.015370 -0.023543 0.000406 0.002052 0.005127 0.001963 0.000990 -0.103240 -0.075070 -0.071635 0.029366 -0.051652 -0.040934 -0.000779 -0.000775 -0.001056 0.000809 -0.000245 0.000312 -0.000435 0.004908 0.000854 0.000393 0.000637 0.000220 0.000336 -0.001196 -0.001777 -0.001044 -0.000669 -0.001709 -0.003012 0.068246 -0.003987 0.051921 0.010209 -0.021458 -0.008717 -0.016103 0.005212 -0.015307 0.004598 -0.013344 0.000957 -0.000855 -0.004266 -0.001047 0.001338 -0.052120 -0.044347 -0.034110 0.016394 -0.025799 -0.018800 -0.001742 -0.000629 -0.004401 -0.001553 0.001426 -0.000543 0.001875 -0.004726 0.003793 -0.000527 -0.000560 -0.000322 -0.000540 0.002977 0.003984 0.002201 0.001682 0.002800 0.001165 -0.027721 -0.002276 -0.022973 -0.021209 -0.035483 -0.000493 0.040190 -0.020576 0.040638 -0.019968 0.036887 -0.001363 -0.001197 -0.000862 -0.000916 -0.002328 0.155360 0.119417 0.105745 -0.045760 0.077452 0.059734 0.002521 0.001404 0.005457 0.000745 -0.001181 0.000232 -0.001440 -0.000182 -0.004647 0.000135 -0.000077 0.000102 0.000204 -0.001781 -0.002206 -0.001157 -0.001014 -0.001091 0.001848 -0.040525 0.006263 -0.028948 0.011000 0.056941 0.009210 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 -0.014013 0.007120 -0.014057 0.006818 -0.013178 0.000047 0.000870 0.000076 -0.000198 0.001637 -0.080378 -0.099080 -0.047652 0.016283 -0.046620 -0.045673 -0.001555 -0.000689 -0.001308 -0.000727 -0.002199 -0.000450 -0.000729 -0.000198 -0.013211 -0.000178 -0.000233 -0.000166 0.000020 -0.000612 -0.000702 0.000047 -0.000676 0.004227 -0.005146 0.041817 -0.000568 0.028925 0.004477 -0.014216 0.002551 -0.023114 0.013196 -0.024934 0.013537 -0.024586 0.001482 0.000798 0.001815 0.001352 0.000916 -0.145225 -0.149476 -0.083914 0.029394 -0.064378 -0.087015 -0.002919 -0.001163 -0.003835 -0.002459 -0.000612 -0.001100 0.001103 -0.005369 -0.008503 -0.000733 -0.000679 -0.000490 -0.000735 0.000064 0.000298 0.000062 -0.000012 -0.003311 0.000266 -0.015063 -0.005086 0.017778 0.031516 0.049130 -0.004613 0.040139 -0.019585 0.043253 -0.020141 0.043086 -0.002653 -0.000092 0.002201 -0.000329 -0.002063 0.189753 0.172104 0.118125 -0.049130 0.083552 0.097823 0.002692 0.001793 0.003906 0.000958 0.001981 0.000564 0.000737 0.000381 0.010356 0.000177 0.000165 0.000158 -0.000017 0.000293 -0.001048 0.000324 0.000195 0.001877 -0.001718 -0.005847 -0.001837 0.006948 0.005854 -0.030584 -0.010186 0.2802 0.8843 -0.3735 0.9186 -0.134 0.3717 -0.2787 0.4473 0.8499 -0.0375 -0.0314 0.0689 -5.032 -4.213 9.245 -1.796 -1.503 3.299 -1.678 -1.405 3.084 1 C 13 -0.2825 0.4551 0.8444 -0.0018 0.88 -0.4749 0.9593 0.1357 0.2478 -0.0355 0.0158 0.0198 -4.77 2.116 2.654 -1.702 0.755 0.947 -1.591 0.706 0.885 2 C 13 0.0764 0.8857 -0.4579 0.9568 0.0642 0.2837 -0.2807 0.4597 0.8425 -0.0389 -0.0337 0.0725 -5.217 -4.518 9.735 -1.862 -1.612 3.474 -1.74 -1.507 3.247 3 C 13 -0.284 0.4661 0.8379 0.1518 0.8847 -0.4407 0.9467 -0.002 0.322 -0.0358 0.0158 0.02 -4.799 2.12 2.678 -1.712 0.757 0.956 -1.601 0.707 0.893 4 C 13 -0.1188 0.8439 -0.5232 0.9509 0.2483 0.1847 -0.2858 0.4755 0.832 -0.0382 -0.0318 0.07 -5.126 -4.262 9.388 -1.829 -1.521 3.35 -1.71 -1.422 3.131 5 C 13 -0.3138 0.4867 0.8153 0.894 0.4406 0.0811 -0.3198 0.7543 -0.5734 -0.0035 6.0E-4 0.003 -1.877 0.301 1.576 -0.67 0.107 0.562 -0.626 0.1 0.526 6 H 1 -0.2999 0.488 0.8197 -0.1019 0.8379 -0.5362 0.9485 0.2444 0.2016 -0.0015 -9.0E-4 0.0024 -0.823 -0.481 1.305 -0.294 -0.172 0.466 -0.275 -0.161 0.435 7 H 1 0.0727 0.8856 -0.4587 -0.2884 0.4589 0.8404 0.9548 0.0711 0.2888 -0.0054 -3.0E-4 0.0057 -2.881 -0.151 3.031 -1.028 -0.054 1.082 -0.961 -0.05 1.011 8 H 1 -0.3026 0.4279 0.8517 0.2318 0.8998 -0.3697 0.9245 -0.0855 0.3715 -0.0016 -0.001 0.0025 -0.834 -0.514 1.347 -0.297 -0.183 0.481 -0.278 -0.171 0.449 9 H 1 -0.3145 0.4415 0.8404 0.7718 -0.3966 0.4971 0.5527 0.8049 -0.216 -0.0038 7.0E-4 0.003 -2.003 0.394 1.609 -0.715 0.141 0.574 -0.668 0.132 0.537 10 H 1 0.7265 -0.4014 0.5578 0.5873 0.7841 -0.2007 -0.3568 0.4734 0.8053 -0.1703 -0.1609 0.3312 -22.857 -21.592 44.449 -8.156 -7.705 15.861 -7.624 -7.202 14.827 11 C 13 0.8089 0.5833 0.0735 -0.4104 0.6498 -0.6398 -0.4209 0.4874 0.765 -0.1601 -0.1512 0.3113 -21.482 -20.295 41.777 -7.665 -7.242 14.907 -7.166 -6.77 13.935 12 C 13 0.9439 0.1257 0.3053 0.0396 0.8749 -0.4827 -0.3277 0.4678 0.8208 -0.1051 -0.1014 0.2066 -17.997 -17.369 35.367 -6.422 -6.198 12.62 -6.003 -5.794 11.797 13 B 11 -0.2868 0.4623 0.8391 0.9578 0.1209 0.2608 0.0191 0.8784 -0.4775 -0.0829 0.0394 0.0435 -3.196 1.521 1.676 -1.141 0.543 0.598 -1.066 0.507 0.559 14 N 14 0.8047 0.5935 0.0135 -0.4733 0.6551 -0.5889 -0.3584 0.4675 0.8081 -0.0871 -0.0672 0.1543 -3.36 -2.593 5.953 -1.199 -0.925 2.124 -1.121 -0.865 1.986 15 N 14 0.6621 -0.408 0.6286 0.6212 0.768 -0.1558 -0.4192 0.4936 0.7619 -0.0954 -0.0756 0.171 -3.68 -2.915 6.595 -1.313 -1.04 2.353 -1.227 -0.972 2.2 16 N 14 0.1799 0.9197 -0.349 0.8679 0.0186 0.4964 -0.463 0.3922 0.7948 -0.0031 -0.0025 0.0055 -0.412 -0.333 0.745 -0.147 -0.119 0.266 -0.137 -0.111 0.248 17 C 13 0.0217 0.8674 -0.4971 0.9394 0.1524 0.307 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1.30193 1.30755 1.31149 1.32188 1.33054 1.34178 1.34609 1.35289 1.36163 1.36354 1.36622 1.37333 1.38123 1.38976 1.39072 1.39753 1.40762 1.40811 1.41318 1.41581 1.42891 1.43278 1.44176 1.44648 1.45205 1.46387 1.47113 1.47545 1.48778 1.49027 1.50100 1.50217 1.50727 1.51239 1.52646 1.53876 1.53974 1.54991 1.55856 1.56140 1.56606 1.56900 1.57225 1.57343 1.58555 1.59180 1.59878 1.60795 1.61342 1.62598 1.62725 1.63565 1.64102 1.64898 1.65132 1.66609 1.67511 1.67731 1.68813 1.69811 1.70604 1.70791 1.71368 1.71858 1.72232 1.72295 1.73565 1.74400 1.75874 1.76024 1.76297 1.77505 1.78489 1.79338 1.80293 1.80870 1.81930 1.82966 1.83685 1.83855 1.84612 1.85549 1.86540 1.87034 1.87967 1.88581 1.89965 1.91156 1.92109 1.92740 1.94135 1.95358 1.96343 1.97136 1.98231 1.99379 1.99473 2.00146 2.00838 2.00930 2.01921 2.02884 2.03482 2.04098 2.05328 2.06340 2.06552 2.07580 2.07857 2.09018 2.09383 2.10589 2.11868 2.12770 2.13378 2.14249 2.14406 2.15465 2.16248 2.16473 2.17768 2.19114 2.19491 2.21478 2.21899 2.22438 2.22758 2.23036 2.23432 2.24266 2.25750 2.26915 2.27691 2.28754 2.29675 2.31580 2.32908 2.33010 2.33616 2.33982 2.34392 2.36039 2.36526 2.37709 2.38200 2.39847 2.40485 2.41326 2.41436 2.41596 2.42475 2.43584 2.44349 2.45136 2.45790 2.46267 2.47154 2.47483 2.48000 2.49061 2.49735 2.50677 2.52065 2.53447 2.54327 2.54627 2.55014 2.55749 2.57084 2.58273 2.59001 2.60122 2.61090 2.61943 2.62928 2.63397 2.63946 2.65080 2.66182 2.67259 2.67539 2.67705 2.68143 2.69531 2.70325 2.70588 2.71449 2.72321 2.73646 2.74466 2.75300 2.75784 2.76537 2.77203 2.78503 2.79018 2.79884 2.80602 2.81886 2.82951 2.83163 2.84059 2.84544 2.84780 2.85613 2.86039 2.86236 2.87087 2.88318 2.88727 2.89179 2.90113 2.91271 2.91399 2.91724 2.92037 2.94458 2.95235 2.96037 2.96661 2.97497 2.97766 2.98907 2.99321 2.99533 3.00393 3.01209 3.01891 3.02269 3.02533 3.03420 3.04276 3.04695 3.05319 3.05758 3.06560 3.06984 3.07255 3.07726 3.08886 3.09267 3.09517 3.09943 3.10205 3.10516 3.11499 3.11807 3.12224 3.13489 3.14302 3.15097 3.15336 3.15739 3.16575 3.17067 3.17637 3.18102 3.18356 3.20044 3.20408 3.21121 3.21308 3.21754 3.22637 3.22680 3.23724 3.24669 3.24869 3.25274 3.26035 3.26348 3.27294 3.27778 3.28141 3.28585 3.29026 3.29599 3.30282 3.30952 3.31607 3.31850 3.32592 3.33592 3.33863 3.33887 3.34746 3.35697 3.35912 3.36929 3.37034 3.37475 3.37575 3.38256 3.38304 3.39158 3.39335 3.40582 3.40933 3.42170 3.42438 3.42913 3.43230 3.44170 3.44654 3.45025 3.46147 3.46916 3.47368 3.48430 3.48700 3.49269 3.49495 3.49945 3.50717 3.51137 3.51375 3.52542 3.52956 3.53296 3.53771 3.54287 3.54726 3.55575 3.56125 3.56865 3.56930 3.57620 3.58277 3.58761 3.59310 3.59987 3.61467 3.62525 3.64135 3.64723 3.65138 3.65322 3.65944 3.67633 3.68280 3.68892 3.70615 3.72312 3.72720 3.72877 3.73295 3.73623 3.75255 3.75963 3.76594 3.77495 3.77595 3.78544 3.79901 3.80002 3.80721 3.81460 3.82227 3.82992 3.85454 3.85558 3.86282 3.87305 3.87604 3.87845 3.88199 3.88772 3.89223 3.89345 3.90158 3.90609 3.90682 3.92463 3.92617 3.94619 3.95161 3.96277 3.97299 3.97715 3.98294 3.99047 3.99220 4.00538 4.00989 4.01483 4.01946 4.02895 4.03338 4.04831 4.05268 4.05641 4.06354 4.06545 4.06869 4.07413 4.07929 4.08412 4.09404 4.10963 4.11579 4.12721 4.13209 4.13674 4.14283 4.14664 4.15280 4.16191 4.16687 4.17408 4.17508 4.18286 4.18895 4.19973 4.20450 4.21915 4.22078 4.23315 4.23858 4.25207 4.25775 4.26656 4.27808 4.28773 4.30392 4.30960 4.31651 4.31898 4.33319 4.33368 4.34927 4.35734 4.36191 4.38372 4.39661 4.40865 4.41444 4.41619 4.41907 4.42825 4.45786 4.46347 4.47827 4.48601 4.49017 4.50587 4.51720 4.53242 4.56545 4.56692 4.58477 4.58859 4.60011 4.60826 4.61780 4.62143 4.64904 4.65967 4.66138 4.66953 4.68072 4.69056 4.70562 4.70962 4.72549 4.73629 4.75435 4.75690 4.76086 4.76544 4.77396 4.79282 4.80873 4.81434 4.82338 4.84842 4.89517 4.90661 4.91669 4.93223 4.93756 4.96551 4.97366 4.99010 4.99878 5.00964 5.01384 5.02149 5.02629 5.03900 5.04662 5.07189 5.07604 5.08212 5.09044 5.10076 5.10775 5.12002 5.13902 5.14897 5.15220 5.16122 5.16811 5.17491 5.19441 5.19800 5.20734 5.21441 5.22112 5.22743 5.23578 5.24718 5.25845 5.27018 5.27610 5.29079 5.29461 5.29904 5.31130 5.31942 5.32728 5.33274 5.33539 5.34113 5.35339 5.36397 5.37072 5.38739 5.38811 5.41714 5.42165 5.42837 5.43750 5.44826 5.48235 5.48599 5.50940 5.51296 5.51732 5.52641 5.53452 5.55938 5.56612 5.58785 5.59517 5.60236 5.61526 5.62083 5.62919 5.63758 5.65448 5.66234 5.67229 5.68281 5.70572 5.72304 5.72678 5.74427 5.75637 5.76954 5.77984 5.79558 5.81861 5.86050 5.91229 5.92398 5.95817 6.01059 6.04096 6.04786 6.08954 6.10759 6.14532 6.15953 6.18767 6.24381 6.26187 6.26604 6.28809 6.32784 6.34055 6.37888 6.39174 6.42301 6.50276 6.52770 6.55036 6.58722 6.66357 6.68499 6.78201 6.80811 6.82356 6.85719 6.88237 6.90212 6.90251 6.92134 6.94040 6.94303 6.94386 6.94574 6.94754 6.94964 6.95123 6.95572 6.95654 6.95960 6.96130 6.96284 6.96600 6.97166 6.97316 6.98312 7.00050 7.00976 7.02522 7.04210 7.07346 7.07639 7.08118 7.09185 7.09969 7.10121 7.11470 7.16058 7.16566 7.16993 7.17604 7.17770 7.18919 7.24050 7.24609 7.28717 7.31565 7.45841 7.46457 7.47223 7.47844 7.47882 7.48622 7.49857 7.53525 7.55406 7.59126 7.61268 7.62085 7.70166 7.70834 7.72115 7.74119 8.39137 8.40491 8.41624 8.42233 8.42777 8.43575 8.57197 8.57910 8.58798 8.59691 8.67108 8.68583 8.79592 8.80833 8.87274 8.88583 8.89049 8.90116 8.99013 8.99575 9.05293 9.06607 9.10090 9.11042 9.12108 9.13470 9.22250 9.24839 9.26395 9.27916 16.31594 22.93026 23.03294 23.05995 23.19904 23.24168 23.27371 23.37273 23.41648 23.50316 23.50947 23.57737 23.68579 23.71858 23.87126 32.57617 32.60477 33.08256 44.10810 44.19420 44.35508 44.44641 57.32223 57.33185 57.37586 57.44758 57.53619 57.59163 2-A. 9.8013 -0.8682 1.8820 10.0181 -140.0614 -153.4258 -143.3880 10.2997 7.7022 4.7513 5.5636 -7.8007 2.2370 10.2997 7.7022 4.7513 103.3016 -35.9730 -36.8587 -6.5553 27.9358 14.8337 40.5994 -7.1896 6.0319 3.3918 -5736.2073 -2435.8912 -2449.5226 96.1530 68.5427 71.8580 -56.0305 -36.8948 -82.8210 -1433.8117 -1217.9043 -852.5578 45.5264 10.3865 -33.5674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1630.6103732 S2=0.75781 S2-1=0. S2A=0.75005 RMSD=4.051e-09 Dipole=3.799791,-0.0904143,1.043175 Quadrupole=4.8142792,-1.5936913,-3.2205879,8.9330896,1.7231173,5.4635663 PG=C01 [X(C14H13B1F6N3O4)] 0 1.2866853228 1.1129546872 2.0584132432 0 2.593900957 1.3191068383 2.4560618683 0 3.4416431206 2.0622698602 1.6350272155 0 2.9563212775 2.5747118467 0.432896206 0 1.6411294832 2.3341260504 0.0834080469 0 0.5608626728 0.5292570333 2.6246639145 0 2.9414770638 0.8900288624 3.3953884447 0 4.4790269252 2.2350253738 1.9284681905 0 3.5924836299 3.1472534871 -0.2414187221 0 1.1796613197 2.669644431 -0.846059653 0 -2.5433117871 0.5401549534 0.4460985424 0 -2.2852470821 1.282789667 -0.8014506542 0 -0.5856052369 1.3532433464 0.4599702459 0 0.8307113608 1.628704358 0.8988171454 0 -1.5073308315 0.5795755344 1.246166212 0 -1.0825581518 1.79595641 -0.8119698546 0 0.1156056536 -1.5969361597 -1.2209393413 0 -0.1730857705 -2.4950651687 -1.7823583028 0 -0.6167294797 -0.8059490759 -1.4389742533 0 1.4935477913 -1.1261757599 -1.6111068161 0 0.074809505 -1.9028458103 0.2627800498 0 2.2618790001 -2.1415492319 -2.0035886669 0 -1.0473359074 -2.5185616856 0.594266551 0 1.8791771856 0.0130606243 -1.5604997645 0 0.9546245023 -1.6228674955 1.0401326412 0 3.6058170039 -1.8252138215 -2.3281808109 0 4.1229930286 -1.3965165749 -1.4576900651 0 4.0800561297 -2.7670903868 -2.6243629389 0 3.6482553224 -1.1015191432 -3.1547619808 0 -1.2576806653 -2.7480603496 1.9840772089 0 -1.3537126148 -1.7825360198 2.4990216474 0 -2.195354184 -3.3075662219 2.058030845 0 -0.4253792185 -3.3260054741 2.4091072978 0 -3.8330604623 -0.144525361 0.8272038207 0 -3.1695804285 1.3451237849 -2.0216808584 0 -4.8087482274 0.7424368045 1.0492129324 0 -3.6992554292 -0.8703442847 1.9362704364 0 -4.2514164946 -0.9661137785 -0.1433035632 0 -4.4641617451 1.4359012173 -1.7022682108 0 -3.0215977974 0.2319140227 -2.7615125195 0 -2.8682736019 2.3797082504 -2.7965104497