Gaussian 16 GINC-GASCONES PAULAPLA Optimization benomyl CONF57 octanol EM64L-G16RevC.01 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266872/Gau-2802.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266872/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Optimization benomyl CONF57 octanol 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2164 1.3289 1.4226 1.2207 1.4049 1.3832 1.4244 1.4495 1.3291 1.0179 1.3768 1.3411 1.011 1.3043 1.3579 1.5241 1.5233 1.0944 1.0943 1.0899 1.091 1.3935 1.3872 1.5208 1.0947 1.0941 1.3813 1.3903 1.0766 1.3868 1.0815 1.091 1.0919 1.0918 1.3921 1.0817 1.0816 1.0906 1.0871 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1929 108.7015 123.367 127.881 121.8198 119.5388 117.6151 110.8305 127.1393 122.0302 119.4308 113.5834 107.6806 109.4323 109.5494 110.0657 106.2437 113.291 109.3931 106.8102 110.3362 109.974 106.7768 106.2146 133.7323 120.051 112.6981 109.2583 109.889 109.5065 109.0965 106.1826 107.1373 130.0051 122.8575 107.116 122.8693 130.0147 118.506 125.5794 115.9091 117.3727 122.5874 120.0399 116.9676 121.2148 121.8176 111.3741 111.3408 111.5084 107.432 107.4759 107.4935 122.0331 118.5643 119.4026 120.7174 119.5026 119.78 122.5099 109.6882 127.8018 111.9222 105.8729 111.8617 108.9661 109.1635 108.9381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.4771 179.628 61.3472 179.9453 -61.5232 -0.0018 179.4674 177.5961 -2.9346 0.0643 -179.9697 -177.3939 2.5721 -3.7068 175.491 173.4102 -7.392 -83.2395 40.3101 155.5251 84.8947 -151.5558 -36.3408 -7.6645 173.2022 -176.0168 4.85 0.104 -179.7874 -179.8482 0.2605 -0.1045 179.9328 179.8505 -0.1122 -179.5427 0.4149 179.8189 -0.0689 -60.9783 175.991 58.4592 177.5301 54.4995 -63.0323 62.4564 -60.5742 -178.106 179.7024 -58.3235 57.8023 -59.8552 62.1189 178.2447 56.6144 178.5884 -65.2858 -0.0598 179.8411 -179.6167 0.2842 -179.6323 0.3759 -0.2211 179.7871 179.819 -60.2938 59.7625 57.9852 177.8724 -62.0713 -57.834 62.0531 -177.8906 179.7707 -0.1557 -0.1056 179.968 -0.0018 -179.9899 179.9902 0.0021 -0.1224 179.9196 179.8035 -0.1545 0.1787 -179.8634 -179.8333 0.1247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 591 A 570 A 900 591 1700.2779380994 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 570 RedAO= T EigKep= 1.32D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.15D-07 NBFU= 568 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00427 0.00460 0.00490 0.00837 0.01338 0.01581 0.01640 0.01964 0.02003 0.02073 0.02153 0.02199 0.02208 0.02220 0.02231 0.02244 0.02258 0.02278 0.02302 0.02417 0.02619 0.02871 0.02899 0.03511 0.03610 0.04246 0.04724 0.04890 0.04899 0.05305 0.05550 0.05594 0.08396 0.08551 0.09637 0.10242 0.10740 0.12132 0.12239 0.12326 0.12929 0.13662 0.15811 0.15946 0.15995 0.16000 0.16000 0.16001 0.16006 0.16013 0.16077 0.16151 0.16360 0.21785 0.21892 0.21953 0.22004 0.22173 0.22662 0.23393 0.24099 0.24672 0.24786 0.24991 0.25077 0.25578 0.25786 0.29181 0.30006 0.30188 0.30723 0.33925 0.34280 0.34318 0.34338 0.34393 0.34602 0.34621 0.34695 0.34718 0.34763 0.34822 0.35122 0.35751 0.35794 0.35820 0.35849 0.36488 0.38216 0.39212 0.39412 0.42815 0.43505 0.44485 0.44956 0.45791 0.46277 0.47081 0.47845 0.48078 0.49646 0.50291 0.54486 0.56071 0.59223 0.61301 0.80214 0.82875 0.94280 0.96162 -2.21178651e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31735 2.55045 2.72638 2.32799 2.67786 2.63698 2.72480 2.76536 2.52570 1.93008 2.62347 2.55610 1.91607 2.48445 2.57602 2.89489 2.89412 2.07248 2.07144 2.06160 2.06508 2.64924 2.63053 2.89107 2.07359 2.07120 2.62193 2.64009 2.03699 2.63500 2.04686 2.06825 2.06999 2.07004 2.64519 2.04836 2.04819 2.06286 2.05714 2.06288 2.03001 1.89251 2.15859 2.23124 2.12246 2.09516 2.04268 1.93426 2.23549 2.11343 2.08444 1.98433 1.88107 1.90061 1.91304 1.91784 1.86273 1.97165 1.89163 1.86253 1.92799 1.92540 1.88130 1.85879 2.32259 2.10173 1.96612 1.90448 1.91158 1.91391 1.90817 1.85635 1.86848 2.27647 2.13822 1.87072 2.14890 2.26356 2.07174 2.19352 2.01779 2.04768 2.11896 2.11655 2.04233 2.11138 2.12946 1.94415 1.93817 1.94056 1.87976 1.88018 1.87812 2.12660 2.07174 2.08484 2.10979 2.08428 2.08911 2.13002 1.91573 2.23744 1.93021 1.83757 1.93038 1.92353 1.91702 1.92396 -0.00139 3.13929 1.06557 -3.14015 -1.06210 -0.00093 3.12735 3.09976 -0.05515 0.00258 -3.13937 -3.09591 0.04533 -0.08905 3.03616 3.00339 -0.15458 -1.46025 0.68218 2.70409 1.44634 -2.69441 -0.67250 -0.12694 3.03233 -3.04027 0.11900 0.00273 -3.13305 -3.13820 0.00920 -0.00330 3.13867 3.13768 -0.00353 -3.13321 0.00795 -3.14099 -0.00038 -1.08625 3.07489 0.99665 3.07274 0.95070 -1.12754 1.05832 -1.06372 3.14122 -3.13804 -1.00809 1.01747 -1.03171 1.09823 3.12380 1.01005 3.14000 -1.11762 -0.00103 3.13532 -3.13134 0.00501 -3.13119 0.01139 -0.00440 3.13818 3.13992 -1.04810 1.04260 1.01530 3.11048 -1.08201 -1.01367 1.08151 -3.11098 3.13343 -0.00633 -0.00158 -3.14134 0.00070 -3.14043 3.14131 0.00018 -0.00220 3.14117 3.13755 -0.00227 0.00268 -3.14069 -3.13939 0.00043 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00007 0.00003 -0.00001 -0.00005 -0.00008 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00002 -0.00007 -0.00007 -0.00008 -0.00009 -0.00005 -0.00002 0.00003 0.00009 0.00012 0.00001 0.00004 0.00019 0.00009 0.00028 0.00018 -0.00009 -0.00010 -0.00010 0.00006 0.00005 0.00005 0.00009 0.00019 -0.00005 0.00005 -0.00000 0.00001 -0.00009 -0.00007 -0.00005 -0.00009 0.00002 -0.00001 -0.00005 -0.00001 0.00004 0.00004 0.00003 0.00003 0.00005 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00006 0.00004 0.00002 0.00001 -0.00006 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00008 -0.00009 -0.00010 -0.00007 -0.00003 0.00000 0.00004 0.00007 0.00010 -0.00000 0.00002 0.00018 0.00011 0.00027 0.00020 -0.00010 -0.00010 -0.00011 0.00012 0.00012 0.00011 0.00012 0.00019 -0.00010 -0.00003 0.00001 0.00001 -0.00008 -0.00008 -0.00005 -0.00008 0.00003 0.00001 -0.00004 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00005 0.00003 0.00003 0.00005 0.00004 0.00004 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 2.31736 2.55046 2.72640 2.32799 2.67786 2.63697 2.72479 2.76535 2.52569 1.93008 2.62346 2.55610 1.91607 2.48446 2.57601 2.89487 2.89411 2.07249 2.07144 2.06160 2.06508 2.64924 2.63053 2.89106 2.07359 2.07120 2.62194 2.64008 2.03700 2.63500 2.04686 2.06825 2.06999 2.07005 2.64520 2.04837 2.04819 2.06285 2.05714 2.06288 2.03001 1.89252 2.15858 2.23125 2.12248 2.09517 2.04270 1.93427 2.23548 2.11344 2.08444 1.98434 1.88107 1.90062 1.91304 1.91784 1.86272 1.97164 1.89164 1.86254 1.92799 1.92541 1.88129 1.85879 2.32260 2.10173 1.96613 1.90448 1.91159 1.91391 1.90817 1.85635 1.86848 2.27647 2.13822 1.87072 2.14891 2.26356 2.07174 2.19352 2.01779 2.04768 2.11897 2.11653 2.04234 2.11139 2.12946 1.94415 1.93817 1.94056 1.87975 1.88017 1.87812 2.12661 2.07174 2.08484 2.10979 2.08429 2.08911 2.13002 1.91572 2.23744 1.93021 1.83756 1.93036 1.92353 1.91705 1.92396 -0.00142 3.13926 1.06549 -3.14024 -1.06219 -0.00100 3.12732 3.09976 -0.05511 0.00265 -3.13927 -3.09591 0.04536 -0.08887 3.03628 3.00366 -0.15437 -1.46035 0.68208 2.70398 1.44647 -2.69429 -0.67239 -0.12683 3.03252 -3.04037 0.11897 0.00274 -3.13305 -3.13828 0.00912 -0.00335 3.13860 3.13772 -0.00352 -3.13325 0.00794 -3.14095 -0.00034 -1.08622 3.07492 0.99669 3.07278 0.95073 -1.12750 1.05837 -1.06368 3.14128 -3.13807 -1.00812 1.01744 -1.03174 1.09821 3.12377 1.01001 3.13996 -1.11767 -0.00099 3.13536 -3.13134 0.00501 -3.13123 0.01136 -0.00440 3.13819 3.13993 -1.04809 1.04261 1.01531 3.11048 -1.08200 -1.01365 1.08152 -3.11096 3.13342 -0.00633 -0.00158 -3.14134 0.00070 -3.14043 3.14130 0.00017 -0.00219 3.14117 3.13755 -0.00228 0.00267 -3.14069 -3.13939 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001282 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.561753e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2263 1.3496 1.4427 1.2319 1.4171 1.3954 1.4419 1.4634 1.3365 1.0214 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0967 1.0962 1.091 1.0928 1.4019 1.392 1.5299 1.0973 1.096 1.3875 1.3971 1.0779 1.3944 1.0831 1.0945 1.0954 1.0954 1.3998 1.0839 1.0839 1.0916 1.0886 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3111 108.4331 123.6783 127.8407 121.6079 120.0439 117.0369 110.8252 128.0842 121.0906 119.4294 113.6939 107.7775 108.897 109.609 109.8841 106.7267 112.9674 108.3824 106.7149 110.466 110.3175 107.7906 106.5008 133.0747 120.4203 112.6506 109.1185 109.5256 109.6587 109.3298 106.3612 107.056 130.4322 122.5109 107.1845 123.123 129.6925 118.7022 125.6796 115.6107 117.3235 121.4073 121.2691 117.0172 120.9734 122.0093 111.3918 111.0489 111.1856 107.7023 107.7262 107.6085 121.8455 118.7021 119.4524 120.8819 119.4207 119.6973 122.0409 109.7632 128.1958 110.593 105.2853 110.6024 110.21 109.8374 110.2347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 -0.0798 179.868 61.0528 -179.9175 -60.8536 -0.0532 179.1837 177.603 -3.1601 0.1476 -179.8724 -177.3825 2.5974 -5.1024 173.9593 172.0816 -8.8567 -83.6662 39.0863 154.933 82.8693 -154.3782 -38.5315 -7.2733 173.7398 -174.1947 6.8185 0.1565 -179.5108 -179.8054 0.5273 -0.1891 179.8327 179.7759 -0.2023 -179.5195 0.4556 -179.9655 -0.0218 -62.2378 176.178 57.1037 176.0551 54.4709 -64.6035 60.6374 -60.9469 179.9788 -179.7965 -57.7595 58.2969 -59.1128 62.9242 178.9805 57.8715 179.9085 -64.0351 -0.0591 179.6406 -179.4127 0.287 -179.4037 0.6528 -0.2521 179.8044 179.9039 -60.0515 59.7366 58.1726 178.2171 -61.9948 -58.0788 61.9658 -178.2461 179.5325 -0.3629 -0.0903 -179.9857 0.04 -179.9334 179.9835 0.0102 -0.1259 179.9757 179.7682 -0.1301 0.1533 -179.9486 -179.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0364557076 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.180472 0.000000 6.273932 2.235967 0.000000 2.272074 4.555144 4.135593 0.000000 2.264387 4.265106 4.996880 2.334545 0.000000 4.437619 4.144175 2.686643 2.191785 4.152078 0.000000 4.167051 2.196761 2.316487 2.360686 2.680650 2.397783 0.000000 3.451483 5.669394 6.816661 4.419691 2.484106 6.222298 4.635656 0.000000 2.815439 5.179337 6.271697 3.697027 1.449501 5.591252 3.978577 1.524058 0.000000 2.780538 5.678892 4.777016 1.404901 3.649586 2.228938 3.513707 5.560935 4.913087 0.000000 4.479832 4.886824 6.234317 4.786175 3.040399 6.166238 4.333863 1.523300 2.549679 6.012838 0.000000 4.119446 5.457372 4.051439 2.238102 4.552299 1.376776 3.514273 6.557255 5.933712 1.393548 6.752873 0.000000 3.577696 3.418192 2.752387 1.383227 2.860203 1.341143 1.304305 4.976972 4.296767 2.265668 4.948016 2.237719 0.000000 1.216362 4.969509 5.133234 1.424428 1.329137 3.580796 2.966295 3.231309 2.428835 2.490790 3.936832 3.609714 2.522289 0.000000 2.869968 7.033473 6.151622 2.567608 4.462346 3.542842 4.848459 6.097833 5.504856 1.387212 6.785777 2.408830 3.637200 3.153364 0.000000 5.199239 6.638188 4.955570 3.567116 5.899220 2.499708 4.826725 7.841844 7.253183 2.436934 8.057481 1.381289 3.586065 4.874386 2.837940 0.000000 5.511053 5.984325 7.251174 5.930029 4.442500 7.205972 5.563303 2.533970 3.903369 7.020422 1.520767 7.731319 6.102936 5.139525 7.694493 8.953428 0.000000 4.245657 7.974214 6.766458 3.748000 5.810840 4.080121 5.851797 7.448196 6.891329 2.372954 8.073937 2.724456 4.565213 4.518881 1.390332 2.415211 8.911967 0.000000 5.226251 7.814455 6.274839 4.138790 6.416131 3.691744 5.851698 8.216076 7.650937 2.767007 8.634868 2.359736 4.554627 5.222772 2.433961 1.386752 9.477070 1.392103 0.000000 5.518653 1.328858 1.220690 3.592671 3.962228 2.838169 1.357942 5.717738 5.153777 4.548084 5.140527 4.178682 2.299092 4.322774 5.929453 5.321496 6.254914 6.769206 6.525188 0.000000 7.590910 1.422633 2.645600 5.872601 5.683370 5.111261 3.522504 6.963403 6.542430 6.894558 6.034871 6.479652 4.636422 6.378842 8.272877 7.529137 6.984713 9.110449 8.796337 2.348956 0.000000 4.198716 6.545755 7.837446 5.427922 3.396553 7.289854 5.654889 1.094409 2.129231 6.536114 2.152644 7.591887 6.032048 4.154516 6.965241 8.864593 2.776865 8.322335 9.171591 6.706798 7.793642 0.000000 2.995337 6.186789 7.024963 4.207656 2.761257 6.077940 4.871872 1.094265 2.151708 5.150793 2.159092 6.219322 4.951761 3.048137 5.519165 7.416017 2.759680 6.822984 7.660106 6.029115 7.509804 1.750750 0.000000 2.576508 6.117982 7.059938 4.010706 2.082809 6.075012 4.747506 2.159904 1.089905 5.041944 3.485899 6.210413 4.855944 2.621591 5.386187 7.456802 4.689559 6.768770 7.678493 5.992543 7.496562 2.426977 2.492353 0.000000 3.787150 4.951995 6.350443 4.371837 2.050866 6.065148 4.160953 2.156160 1.091008 5.669222 2.789936 6.574168 4.734502 3.254767 6.368973 7.925760 4.206005 7.743982 8.426447 5.169251 6.230115 2.477484 3.056560 1.750612 0.000000 5.156982 4.642317 6.315157 5.333921 3.376712 6.606108 4.505705 2.149174 2.779145 6.655279 1.094739 7.331149 5.339356 4.503349 7.515388 8.677446 2.150119 8.824622 9.339809 5.157091 5.689920 2.489976 3.058622 3.754820 2.572612 0.000000 4.233623 4.061729 5.223359 4.061489 2.709459 5.204567 3.421950 2.156715 2.784659 5.284435 1.094081 5.874686 4.041890 3.492762 6.192087 7.171097 2.144396 7.420766 7.848146 4.184292 5.238120 3.059176 2.527428 3.795297 3.113540 1.750167 0.000000 3.141033 3.249870 4.139024 2.454564 1.017935 3.778038 1.855305 3.007667 2.142924 3.858651 3.074508 4.473895 2.437569 2.014220 4.906441 5.854517 4.513882 6.174444 6.575258 3.033733 4.666761 3.949714 3.425805 2.965391 2.350261 3.227819 2.514811 0.000000 2.337127 7.493990 6.885318 2.940243 4.331000 4.394903 5.300863 5.702168 5.135692 2.166143 6.595607 3.401166 4.218636 3.018427 1.076607 3.914194 7.475915 2.142604 3.402584 6.504516 8.808783 6.456772 5.064245 4.838925 6.059273 7.349787 6.161877 4.973273 0.000000 6.194008 6.785137 4.856145 4.384032 6.676673 2.829805 5.226013 8.651093 8.074270 3.416069 8.727650 2.150791 4.105351 5.759296 3.919334 1.081477 9.602308 3.405099 2.161955 5.457514 7.497601 9.700942 8.274159 8.357080 8.680546 9.300139 7.776755 6.499868 4.995653 0.000000 6.341769 5.809785 7.140067 6.443990 5.088765 7.437973 5.736672 3.484791 4.713686 7.548550 2.170824 8.096621 6.399219 5.831688 8.338391 9.302228 1.091026 9.505272 9.940259 6.204854 6.630712 3.775316 3.767178 5.598737 4.887951 2.490356 2.482826 4.959762 8.231558 9.851133 0.000000 5.271717 6.453380 7.421375 5.782430 4.625602 7.071381 5.751820 2.805765 4.226350 6.708750 2.171039 7.443950 6.077306 5.049506 7.261411 8.578394 1.091855 8.409044 9.002291 6.519720 7.498683 3.150954 2.585016 4.898980 4.764196 3.067835 2.509590 4.811976 7.027829 9.253278 1.759607 0.000000 6.048616 6.840745 8.235876 6.748616 5.054594 8.169766 6.465299 2.804180 4.229343 7.846139 2.173084 8.651892 7.018467 5.805127 8.430240 9.884724 1.091808 9.682800 10.341174 7.191810 7.827017 2.601651 3.112106 4.874344 4.434602 2.518601 3.064883 5.228939 8.101042 10.578264 1.760063 1.760930 0.000000 4.759285 9.010147 7.846812 4.669330 6.569635 5.160207 6.863246 8.043197 7.524310 3.352569 8.787656 3.806130 5.592921 5.249039 2.131042 3.388405 9.565407 1.081716 2.141645 7.825321 10.170811 8.841049 7.343981 7.276555 8.418826 9.577061 8.213552 7.037029 2.446569 4.293054 10.220696 9.002765 10.274135 0.000000 6.249015 8.756540 7.085615 5.218376 7.497304 4.612489 6.860667 9.268660 8.723688 3.848467 9.681652 3.346754 5.575495 6.296801 3.405158 2.137835 10.478657 2.145594 1.081627 7.447400 9.666968 10.216422 8.678891 8.726262 9.504774 10.401991 8.885124 7.649618 4.281850 2.489689 10.924483 9.962379 11.348718 2.460380 0.000000 7.988224 2.090922 2.674991 6.189172 6.211312 5.216195 3.922624 7.357702 7.109240 7.108898 6.313943 6.576867 4.908997 6.797987 8.486985 7.533137 7.082299 9.240124 8.832869 2.685765 1.090646 8.227762 7.804278 8.096382 6.910165 6.081843 5.441961 5.219275 9.083778 7.411951 6.617390 7.506192 7.988155 10.308022 9.653498 0.000000 8.070109 2.012836 3.701020 6.560421 6.004746 6.050910 4.206926 7.012372 6.653838 7.688882 5.998446 7.399936 5.425202 6.873128 9.046142 8.510040 6.898718 9.968654 9.742220 3.221505 1.087054 7.730674 7.679338 7.636043 6.196047 5.478597 5.350290 5.001980 9.495488 8.532725 6.478259 7.545336 7.641218 11.012176 10.645118 1.772527 0.000000 8.023116 2.090328 2.682264 6.187676 6.193722 5.215704 3.918670 7.729323 7.138124 7.108350 6.928231 6.576675 4.906980 6.809074 8.484910 7.532926 7.967189 9.237979 8.831877 2.686153 1.090817 8.567848 8.270196 8.017133 6.799057 6.576805 6.128580 5.188556 9.080902 7.412143 7.670617 8.465146 8.801916 10.305098 9.652780 1.777768 1.772357 0.000000 5.420183 3.968240 2.074606 3.157038 4.917831 1.010991 2.719687 6.947797 6.348535 3.212284 6.716983 2.144378 2.063733 4.503135 4.478025 2.886173 7.718417 4.851432 4.226579 2.647967 4.688027 8.022509 6.870805 6.914267 6.721756 7.076570 5.700228 4.387151 5.375189 2.830871 7.822096 7.631615 8.719053 5.929924 5.011811 4.686192 5.708354 4.686723 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426232 0.2327882 0.1517440 -19.17085 -19.11205 -19.10361 -14.39510 -14.37823 -14.33530 -14.30966 -10.32590 -10.31879 -10.31399 -10.23039 -10.22832 -10.21621 -10.19830 -10.18520 -10.18358 -10.17904 -10.17651 -10.15785 -10.15583 -10.14824 -1.12773 -1.09265 -1.05745 -1.02921 -0.95351 -0.93686 -0.92634 -0.86475 -0.79515 -0.77013 -0.76410 -0.74008 -0.72844 -0.69858 -0.65764 -0.64452 -0.63094 -0.60381 -0.59475 -0.56946 -0.55952 -0.55084 -0.54366 -0.52765 -0.51368 -0.49308 -0.49066 -0.48391 -0.46741 -0.45977 -0.45673 -0.44939 -0.44743 -0.43720 -0.43464 -0.42140 -0.41916 -0.41295 -0.38528 -0.37990 -0.37385 -0.36872 -0.36572 -0.36088 -0.34836 -0.33834 -0.33532 -0.32463 -0.32203 -0.31505 -0.30685 -0.29608 -0.28049 -0.27019 -0.25276 -0.23101 -0.04286 -0.02014 -0.00089 0.00084 0.01352 0.01614 0.02236 0.02608 0.03044 0.03111 0.04060 0.04356 0.04626 0.05009 0.05115 0.05442 0.05901 0.06403 0.06818 0.07238 0.07533 0.07701 0.08083 0.08323 0.08689 0.08855 0.09452 0.10105 0.10439 0.10768 0.11476 0.11606 0.12046 0.12169 0.13015 0.13388 0.13634 0.13952 0.14282 0.14390 0.14845 0.15098 0.15877 0.15928 0.16192 0.16516 0.16730 0.17041 0.17424 0.17728 0.18002 0.18358 0.18463 0.18557 0.19358 0.19571 0.19717 0.19957 0.20286 0.20434 0.20747 0.21023 0.21163 0.21637 0.21676 0.21875 0.22520 0.22861 0.23065 0.23362 0.23768 0.23878 0.24191 0.24979 0.25100 0.25566 0.25668 0.26045 0.26393 0.26659 0.26939 0.27147 0.27299 0.27575 0.28271 0.28818 0.29094 0.29394 0.29504 0.29755 0.30247 0.30647 0.31216 0.31415 0.31637 0.31858 0.32201 0.32544 0.32827 0.33377 0.33535 0.34230 0.34815 0.35464 0.35996 0.36228 0.36485 0.36791 0.38028 0.38631 0.40272 0.40415 0.41150 0.41780 0.42351 0.43265 0.43663 0.44117 0.44837 0.45266 0.45986 0.46275 0.46856 0.47334 0.48568 0.49576 0.50333 0.51306 0.51804 0.52469 0.52923 0.53652 0.54082 0.54174 0.54409 0.55657 0.56374 0.56855 0.57619 0.57801 0.57875 0.58769 0.59261 0.60011 0.60619 0.61055 0.61692 0.62051 0.63982 0.64154 0.64528 0.65135 0.65811 0.66060 0.66626 0.67348 0.67749 0.68627 0.69514 0.69979 0.70564 0.70894 0.71450 0.71860 0.71933 0.72601 0.73336 0.73759 0.74462 0.74853 0.75637 0.76068 0.76321 0.77387 0.77591 0.77760 0.78565 0.80112 0.80573 0.82384 0.82918 0.83933 0.84645 0.85918 0.86678 0.87192 0.89078 0.89628 0.90557 0.90804 0.92298 0.92867 0.93267 0.93797 0.95410 0.96394 0.97271 0.97905 0.99026 0.99713 1.00333 1.00748 1.01320 1.01952 1.02265 1.03121 1.03989 1.05888 1.06603 1.07390 1.08383 1.08670 1.09004 1.09619 1.10657 1.11596 1.12785 1.13010 1.14607 1.15414 1.15950 1.16534 1.17126 1.17618 1.18161 1.20775 1.21236 1.22758 1.25240 1.26296 1.28468 1.29018 1.29804 1.30802 1.31815 1.33884 1.35420 1.36932 1.38223 1.38446 1.39183 1.40782 1.42157 1.43417 1.45372 1.45804 1.47582 1.47809 1.50394 1.51479 1.52202 1.53422 1.54109 1.55066 1.55671 1.55871 1.56504 1.56816 1.57174 1.57652 1.57916 1.58275 1.59841 1.60089 1.61928 1.62742 1.63263 1.63793 1.64768 1.66403 1.67123 1.67858 1.68614 1.69273 1.69772 1.70207 1.71348 1.71788 1.72401 1.73625 1.74481 1.74946 1.75491 1.76232 1.76948 1.77978 1.79654 1.80941 1.81810 1.82826 1.84523 1.85510 1.87476 1.87969 1.88354 1.88734 1.89369 1.90578 1.90790 1.91096 1.92843 1.93210 1.94348 1.96050 1.96726 1.99283 1.99885 2.01448 2.03146 2.05024 2.05652 2.07141 2.08245 2.09925 2.10939 2.12146 2.12568 2.13508 2.14663 2.16151 2.18571 2.19461 2.20729 2.21313 2.21800 2.23253 2.24395 2.24970 2.27906 2.28687 2.31989 2.32827 2.33936 2.35182 2.37578 2.40356 2.40776 2.41487 2.42779 2.43341 2.44602 2.45466 2.47334 2.47624 2.49783 2.50987 2.52700 2.53388 2.54206 2.54573 2.55003 2.55773 2.56427 2.57371 2.60164 2.60745 2.62158 2.62686 2.63777 2.64563 2.65186 2.66707 2.67946 2.68605 2.70622 2.71672 2.72487 2.73353 2.73860 2.74873 2.75178 2.75724 2.77430 2.77687 2.78860 2.79883 2.80789 2.81769 2.82284 2.83084 2.83702 2.83986 2.86161 2.86630 2.87098 2.88473 2.89142 2.89473 2.90464 2.91851 2.93449 2.94408 2.94700 2.96468 2.96932 3.00200 3.01301 3.01832 3.02408 3.04765 3.06264 3.07173 3.08315 3.08592 3.13621 3.15399 3.22632 3.23744 3.26792 3.28595 3.33205 3.34744 3.36404 3.37321 3.38875 3.42637 3.43379 3.45863 3.48552 3.51220 3.54950 3.57205 3.59167 3.62913 3.66243 3.66257 3.69231 3.73759 3.78024 3.78807 3.80033 3.82685 3.83182 3.84142 3.86184 3.87301 3.88612 3.90375 3.91264 3.93299 3.95311 3.98218 3.98659 4.04410 4.04970 4.08788 4.12140 4.13198 4.14319 4.22569 4.24422 4.37763 4.48655 4.73624 4.81486 4.85369 4.91812 4.97483 4.98120 5.04435 5.08491 5.11734 5.20061 5.27603 5.34895 5.37376 5.46539 5.73971 5.83756 5.91482 23.63007 23.86004 23.88225 23.90338 23.91677 23.93040 23.93446 23.94885 23.97122 23.98804 23.99557 24.09170 24.12288 24.21568 35.54015 35.66338 35.72537 35.75257 49.92811 50.02248 50.06179 1-A. 0.0016 2.6155 0.4823 2.6596 -101.4178 -127.9389 -126.3234 -1.2078 -5.9250 -0.4199 17.1422 -9.3788 -7.7634 -1.2078 -5.9250 -0.4199 -32.9016 68.7562 -10.7509 40.3469 22.8311 7.5282 16.3568 12.4624 -4.7510 1.8084 -5180.6296 -3480.1752 -606.8524 78.7109 -167.7658 223.5766 -40.3095 -9.1616 18.6062 -1284.3313 -1089.7787 -685.5030 52.6163 -39.1533 -3.4478 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.240154 0.000000 6.332295 2.259050 0.000000 2.298093 4.600004 4.171963 0.000000 2.280794 4.311553 5.043777 2.351907 0.000000 4.483576 4.179643 2.704568 2.211822 4.185836 0.000000 4.208359 2.218999 2.335092 2.383421 2.709229 2.414454 0.000000 3.471632 5.692147 6.858134 4.453618 2.497534 6.269603 4.656370 0.000000 2.833344 5.231582 6.329952 3.728362 1.463367 5.639366 4.017379 1.531909 0.000000 2.820326 5.728547 4.811123 1.417065 3.679715 2.243745 3.541686 5.618030 4.958437 0.000000 4.524894 4.892328 6.280416 4.844255 3.067781 6.235350 4.358224 1.531501 2.564726 6.098351 0.000000 4.166446 5.504926 4.080203 2.258751 4.589521 1.388279 3.542083 6.617963 5.986130 1.401917 6.841932 0.000000 3.612964 3.451378 2.776553 1.395432 2.883028 1.352628 1.314715 5.007252 4.333041 2.281624 4.995922 2.256574 0.000000 1.226290 5.021254 5.183376 1.441900 1.336543 3.617567 2.999068 3.249211 2.444980 2.520565 3.978233 3.647852 2.548527 0.000000 2.899170 7.086037 6.191409 2.576844 4.485624 3.564901 4.878766 6.156958 5.542438 1.392016 6.877022 2.424730 3.656328 3.173191 0.000000 5.246619 6.694182 4.992791 3.591315 5.940245 2.520089 4.862350 7.911249 7.309181 2.445666 8.160077 1.387468 3.612668 4.914608 2.852626 0.000000 5.562063 5.977983 7.293599 5.996308 4.476246 7.283154 5.586165 2.547685 3.925496 7.120439 1.529888 7.834352 6.155411 5.187293 7.806983 9.074877 0.000000 4.279634 8.035365 6.813289 3.766689 5.842539 4.109010 5.890602 7.517412 6.936431 2.382196 8.179558 2.743334 4.593330 4.547247 1.397073 2.430493 9.042663 0.000000 5.267699 7.874806 6.318284 4.160929 6.453625 3.717349 5.890345 8.288404 7.702805 2.775001 8.743913 2.372139 4.583183 5.258093 2.444347 1.394384 9.610129 1.399774 0.000000 5.564729 1.349642 1.231918 3.618911 3.997362 2.852163 1.363168 5.742615 5.199529 4.576286 5.164963 4.204454 2.312548 4.360674 5.961677 5.356292 6.274085 6.809636 6.564392 0.000000 7.666936 1.442738 2.654399 5.926673 5.751631 5.142702 3.555184 7.011960 6.621368 6.947385 6.064909 6.523598 4.675038 6.446970 8.330153 7.578491 6.997038 9.172534 8.852759 2.372591 0.000000 4.204707 6.588357 7.891648 5.459092 3.414135 7.338877 5.687644 1.096710 2.139027 6.585653 2.162318 7.648340 6.066623 4.167144 7.011251 8.927313 2.785130 8.377274 9.232754 6.746976 7.865512 0.000000 2.999413 6.172302 7.025799 4.211842 2.749918 6.091234 4.854215 1.096159 2.153137 5.185423 2.165414 6.252437 4.946206 3.040205 5.567303 7.460717 2.779485 6.881576 7.715263 6.013390 7.517007 1.759637 0.000000 2.565253 6.174386 7.110862 4.019107 2.082915 6.104086 4.779749 2.169245 1.090952 5.059993 3.502372 6.237690 4.876425 2.612970 5.392260 7.484303 4.712513 6.780235 7.698222 6.034102 7.580385 2.439096 2.497240 0.000000 3.804231 5.014231 6.413530 4.399816 2.062887 6.110445 4.204009 2.168750 1.092791 5.707204 2.800083 6.620483 4.770258 3.269643 6.396442 7.974529 4.225559 7.778334 8.468723 5.222533 6.323571 2.503651 3.063942 1.764337 0.000000 5.196916 4.673656 6.382532 5.393347 3.404763 6.682679 4.547597 2.156472 2.788090 6.736979 1.097297 7.420926 5.396729 4.543342 7.596334 8.779067 2.161974 8.919866 9.442575 5.205109 5.751747 2.503994 3.065828 3.767108 2.576516 0.000000 4.286068 4.045568 5.259296 4.123635 2.733583 5.275200 3.434630 2.160746 2.798060 5.376341 1.096029 5.969294 4.088708 3.538648 6.291811 7.281014 2.156826 7.536332 7.966471 4.194000 5.244633 3.066376 2.520534 3.807870 3.118090 1.755821 0.000000 3.154907 3.291929 4.175483 2.458738 1.021354 3.796369 1.870932 3.013167 2.163609 3.874782 3.086351 4.496332 2.444606 2.017560 4.919033 5.882635 4.528728 6.196024 6.601229 3.060179 4.731153 3.969904 3.396610 2.980064 2.380960 3.255144 2.512527 0.000000 2.333994 7.522220 6.906912 2.923820 4.322967 4.402627 5.307129 5.735523 5.142542 2.159518 6.658254 3.409839 4.215786 3.004432 1.077931 3.930540 7.562869 2.162660 3.423110 6.514853 8.846115 6.475887 5.096597 4.815997 6.055059 7.397793 6.231962 4.956812 0.000000 6.242954 6.840331 4.891715 4.409773 6.719747 2.848152 5.261255 8.720379 8.132322 3.425962 8.829903 2.155254 4.132329 5.801566 3.935671 1.083150 9.722795 3.422477 2.172243 5.492112 7.542624 9.765519 8.315688 8.387700 8.732585 9.404509 7.885365 6.530468 5.013599 0.000000 6.402335 5.795437 7.186977 6.521041 5.128200 7.527352 5.763543 3.501655 4.739210 7.661240 2.181717 8.214128 6.461394 5.888683 8.464717 9.441506 1.094471 9.653145 10.092233 6.226131 6.631556 3.788900 3.787038 5.624959 4.908562 2.505498 2.499261 4.979830 8.330031 9.990620 0.000000 5.318323 6.429269 7.444108 5.839836 4.651123 7.136717 5.757672 2.813505 4.245016 6.805100 2.178125 7.540493 6.116128 5.089803 7.377425 8.696054 1.095390 8.544749 9.136957 6.518904 7.488448 3.150235 2.598527 4.916919 4.781006 3.078963 2.519359 4.811881 7.123319 9.367838 1.768286 0.000000 6.085758 6.848798 8.285495 6.807023 5.082811 8.243314 6.492827 2.813152 4.243562 7.935758 2.179860 8.746845 7.068638 5.842874 8.528911 9.996499 1.095421 9.798898 10.461585 7.219933 7.858041 2.603948 3.135350 4.890434 4.450013 2.527147 3.076054 5.246110 8.173797 10.690701 1.768579 1.767993 0.000000 4.790398 9.073066 7.895841 4.688899 6.600539 5.191305 6.903767 8.115157 7.567839 3.364703 8.897079 3.827223 5.622708 5.275902 2.140400 3.405329 9.703406 1.083948 2.150908 7.867692 10.235441 8.896288 7.411494 7.285294 8.450254 9.673021 8.333268 7.058832 2.477330 4.312413 10.376209 9.149441 10.396412 0.000000 6.291360 8.819383 7.131062 5.242874 7.536842 4.639962 6.901763 9.345076 8.777429 3.858692 9.796821 3.360286 5.606642 6.333912 3.417474 2.145648 10.620623 2.153450 1.083853 7.489193 9.724113 10.280864 8.739508 8.746754 9.548288 10.510311 9.009945 7.678076 4.308029 2.501056 11.087151 10.107289 11.477736 2.469712 0.000000 8.027619 2.093086 2.659263 6.209365 6.252454 5.216367 3.924347 7.384762 7.164753 7.127246 6.334569 6.588282 4.915278 6.832815 8.510351 7.552563 7.086035 9.269688 8.858736 2.681671 1.091617 8.278236 7.782898 8.150649 6.985806 6.144375 5.439214 5.255253 9.087510 7.430191 6.618914 7.478719 8.012524 10.339957 9.681648 0.000000 8.150952 2.023511 3.711413 6.618560 6.078094 6.085503 4.241159 7.064097 6.738722 7.746888 6.022529 7.448057 5.466425 6.945496 9.108587 8.562962 6.900838 10.035326 9.802551 3.244451 1.088590 7.809783 7.691451 7.730698 6.298792 5.536302 5.346700 5.072634 9.537709 8.580542 6.461631 7.525861 7.666034 11.081700 10.705879 1.788211 0.000000 8.073542 2.093212 2.657718 6.209266 6.233892 5.210645 3.922326 7.757979 7.192931 7.124960 6.941143 6.582784 4.912590 6.849148 8.505737 7.543489 7.968243 9.261857 8.849225 2.680417 1.091632 8.621333 8.257802 8.077747 6.867698 6.618713 6.118084 5.225578 9.084202 7.418910 7.663652 8.444519 8.820728 10.331351 9.670412 1.786634 1.788491 0.000000 5.464460 3.982685 2.071909 3.175453 4.943386 1.013942 2.719668 6.982909 6.387570 3.233043 6.769730 2.166082 2.067397 4.535788 4.509359 2.924954 7.778441 4.894709 4.270382 2.642217 4.694500 8.061817 6.871689 6.938242 6.758024 7.139161 5.752301 4.396200 5.390961 2.871560 7.893550 7.679421 8.777840 5.975740 5.059636 4.665929 5.716740 4.658399 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400658 0.2285679 0.1489057 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 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 NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 6.28794638e-04 1.02902239e+00 1.89753752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006618491 -0.016667029 -0.001661077 0.013800260 -0.004472256 -0.003285978 -0.009951467 0.014624872 0.005441750 -0.000467097 -0.002901895 -0.001182435 0.004492646 0.002976956 -0.001863505 -0.003532710 0.010079406 0.003353652 0.007735590 -0.001522126 -0.001700115 0.000077353 -0.002791855 0.000526567 0.004088084 -0.004319122 -0.004941244 -0.003895242 -0.003048745 -0.000435794 0.000442786 0.002379920 0.000410532 -0.004885342 0.001908083 0.001307185 0.003044913 0.000003157 -0.000468012 0.003937064 0.005054067 0.000014084 0.000153639 -0.005482545 -0.001749067 -0.001892175 0.004459973 0.001500032 0.001358941 -0.000730104 0.002895017 -0.003635954 -0.003528203 -0.000593444 -0.004995111 0.001093502 0.000986495 -0.003853897 -0.009260817 -0.001773447 0.006852877 0.010801493 0.002134650 0.001198038 -0.001195546 -0.000409245 -0.001615593 0.000222254 0.000579925 -0.001914902 -0.000431964 -0.000215447 0.001393060 0.001059662 -0.000375753 0.001224063 0.000736247 -0.001239603 -0.001205922 0.000896299 -0.000109397 -0.000468118 0.002348021 0.001253341 0.002277310 -0.000145399 -0.000313101 0.000218555 0.001309800 0.000378240 0.001221405 0.001597345 0.001455218 -0.002061043 -0.000951912 0.000947816 0.001426385 -0.001888303 -0.000855272 -0.001145741 -0.001224509 -0.000172297 -0.001603755 0.000302664 0.000241998 -0.001959385 -0.001343862 0.001369331 0.001511605 -0.001239101 -0.000511313 -0.002310463 -0.000549665 -0.001282207 0.001557832 0.001841235 0.000341921 0.016667029 0.003896626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.421314853005 -989.421315316212 -0.000000463207 -989.421315318314 -0.000000002102 -989.421315321377 -0.000000003063 -989.421315321573 -0.000000000196 -989.421315321521 0.000000000051 -989.421315321523 -0.000000000002 -989.421315322 7 9.853136963772e+02 -5.683878595179e+03 2.021106202643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29973.800S Thu Mar 17 15:47:58 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450241 -0.121783 -0.405519 -0.193143 -0.252782 -0.273174 -0.637263 -0.063594 -0.305834 1.058737 -0.143012 0.396954 0.389577 0.067146 -0.584664 -0.693334 -0.612984 -0.442839 -0.229034 0.226985 -0.138672 0.148879 0.159475 0.183227 0.175862 0.144523 0.154787 0.417803 0.177080 0.157919 0.144097 0.142821 0.141109 0.162147 0.163258 0.172414 0.177748 0.171713 0.413609 -0.00000 -19.16991 -19.11444 -19.10680 -14.39785 -14.38061 -14.33884 -14.31436 -10.32937 -10.32349 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18618 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11719 -1.08552 -1.05171 -1.02288 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72534 -0.69461 -0.65536 -0.64373 -0.62927 -0.60218 -0.59349 -0.56931 -0.55621 -0.54689 -0.54317 -0.52481 -0.50850 -0.49016 -0.48757 -0.48092 -0.46675 -0.45868 -0.45609 -0.44917 -0.44553 -0.43643 -0.43309 -0.42034 -0.41858 -0.41158 -0.38541 -0.38059 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33773 -0.33528 -0.32499 -0.32282 -0.31423 -0.30626 -0.29729 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00437 0.00071 0.01344 0.01595 0.02229 0.02603 0.02982 0.03084 0.03805 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07456 0.07647 0.07863 0.08148 0.08562 0.08695 0.09419 0.09999 0.10371 0.10719 0.11383 0.11526 0.11957 0.12070 0.12957 0.13155 0.13485 0.13691 0.14180 0.14282 0.14659 0.14870 0.15483 0.15704 0.16022 0.16360 0.16551 0.16825 0.17304 0.17480 0.17652 0.17968 0.18254 0.18392 0.19163 0.19313 0.19603 0.19727 0.20098 0.20250 0.20497 0.20859 0.20892 0.21364 0.21575 0.21732 0.22304 0.22673 0.22797 0.23215 0.23552 0.23712 0.24025 0.24657 0.24825 0.25229 0.25343 0.25869 0.26091 0.26305 0.26634 0.26830 0.26958 0.27382 0.27993 0.28537 0.28806 0.29111 0.29178 0.29505 0.29908 0.30314 0.30715 0.30996 0.31351 0.31685 0.31964 0.32229 0.32612 0.33028 0.33226 0.34103 0.34367 0.35292 0.35505 0.35818 0.35984 0.36339 0.37621 0.38358 0.39991 0.40131 0.40593 0.41542 0.41966 0.42905 0.43146 0.43698 0.44475 0.45027 0.45447 0.45888 0.46462 0.46934 0.48270 0.48846 0.50059 0.50967 0.51516 0.52157 0.52418 0.53158 0.53651 0.53994 0.54084 0.54931 0.56071 0.56540 0.57208 0.57488 0.57738 0.58248 0.59150 0.59758 0.60458 0.60995 0.61244 0.61842 0.63436 0.63662 0.64276 0.64641 0.65580 0.65862 0.66283 0.67055 0.67410 0.68454 0.69252 0.69657 0.70280 0.70730 0.71159 0.71446 0.71595 0.72286 0.72837 0.73193 0.74042 0.74459 0.75160 0.75578 0.75889 0.76883 0.77078 0.77422 0.78270 0.79846 0.80256 0.82106 0.82722 0.83778 0.84462 0.85800 0.86460 0.87018 0.88872 0.89319 0.90233 0.90414 0.92091 0.92387 0.93019 0.93595 0.95228 0.95987 0.97280 0.97885 0.98893 0.99346 1.00239 1.00461 1.01097 1.01755 1.02011 1.02940 1.03786 1.05565 1.06300 1.07323 1.07880 1.08541 1.08925 1.09163 1.10463 1.11830 1.12493 1.12862 1.14328 1.15115 1.15622 1.16236 1.16850 1.17384 1.17976 1.20156 1.21020 1.22707 1.25104 1.26037 1.28236 1.28775 1.29412 1.30588 1.31384 1.33540 1.34816 1.36789 1.37338 1.37924 1.38668 1.40430 1.41837 1.43087 1.44586 1.45279 1.47102 1.47312 1.49681 1.50993 1.51413 1.52590 1.53498 1.54299 1.55137 1.55460 1.55670 1.56275 1.56617 1.57266 1.57538 1.58000 1.59264 1.59384 1.61161 1.61968 1.62854 1.63207 1.64250 1.65629 1.66373 1.67055 1.67683 1.68518 1.68967 1.70407 1.71006 1.71353 1.71686 1.72982 1.73835 1.74509 1.74821 1.75494 1.76361 1.77268 1.78797 1.80298 1.81070 1.82038 1.83761 1.84561 1.86662 1.86911 1.87551 1.88019 1.88829 1.89605 1.90079 1.90129 1.92122 1.92349 1.93321 1.95082 1.95966 1.98371 1.99237 2.01125 2.01942 2.03015 2.04295 2.05888 2.07384 2.09238 2.10349 2.11120 2.11719 2.12665 2.13213 2.15130 2.17600 2.18548 2.19728 2.20559 2.21001 2.22375 2.23305 2.24211 2.27193 2.28032 2.31162 2.32142 2.33220 2.34499 2.36971 2.39574 2.40051 2.40993 2.42246 2.43099 2.44013 2.44931 2.46759 2.47662 2.48849 2.49914 2.51962 2.52866 2.53704 2.53846 2.54307 2.54764 2.55085 2.56848 2.58928 2.59661 2.61396 2.61674 2.62793 2.63779 2.64527 2.66409 2.67338 2.67936 2.70162 2.70543 2.71798 2.72519 2.73131 2.73538 2.74304 2.74808 2.76799 2.77323 2.78002 2.79016 2.80014 2.81050 2.81429 2.81827 2.82777 2.83057 2.84984 2.85772 2.86297 2.87190 2.87970 2.88641 2.89317 2.91206 2.91957 2.93288 2.93519 2.95288 2.95589 2.98801 3.00086 3.00229 3.01217 3.02972 3.04667 3.04927 3.06648 3.07581 3.11836 3.12825 3.20640 3.21633 3.25172 3.26120 3.30956 3.32094 3.34901 3.35153 3.36388 3.40584 3.41669 3.43964 3.46670 3.48998 3.52922 3.54889 3.57131 3.60467 3.63482 3.64402 3.67466 3.71445 3.76048 3.78402 3.79331 3.81750 3.82446 3.83284 3.85394 3.86704 3.87969 3.89551 3.89873 3.92264 3.94595 3.96946 3.97793 4.03622 4.03900 4.06679 4.10219 4.12244 4.12720 4.21788 4.22518 4.35864 4.46699 4.70707 4.78439 4.83884 4.89048 4.95442 4.98091 5.04112 5.08085 5.09752 5.17761 5.26207 5.32881 5.34663 5.43720 5.70773 5.82106 5.88809 23.62069 23.82182 23.85586 23.87674 23.89161 23.90975 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09736 24.18572 35.52323 35.64381 35.70056 35.73062 49.92211 50.00712 50.04633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.448824 -0.143417 -0.405149 -0.178370 -0.241419 -0.280972 -0.617190 -0.053340 -0.307684 1.021881 -0.150881 0.386452 0.358350 0.062833 -0.539924 -0.673010 -0.614740 -0.460840 -0.229726 0.216973 -0.128631 0.149151 0.160356 0.184981 0.176905 0.145150 0.155552 0.414774 0.179174 0.160393 0.145358 0.143623 0.141970 0.164943 0.165811 0.173738 0.179269 0.172877 0.413601 -0.00000 -5.07069699e-02 9.74957098e-01 1.50765533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1289 2.4781 0.3832 2.5109 -100.8654 -127.9909 -126.5372 -1.5197 -5.8565 0.0775 17.5991 -9.5264 -8.0727 -1.5197 -5.8565 0.0775 -37.9230 70.3968 -10.6795 41.1637 21.2159 7.4421 17.1211 11.6399 -5.5966 2.0662 -5279.3753 -3518.9650 -590.5169 77.8020 -170.4823 225.2349 -36.9893 -8.9831 18.2361 -1306.3285 -1112.6334 -688.2840 52.7684 -39.4416 -3.8579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4213153 3.51E-9 3.598E-6 13.1918908,-6.5933721,-6.5985187,-3.2506978,-2.7903997,0.2468825 C01 [X(C14H18N4O3)] 0.0475225 0.961162 0.2230517 -0.000006783 -0.000002160 -0.000001907 -0.000000154 -0.000006911 -0.000005498 0.000003476 0.000001303 -0.000000106 0.000002670 0.000009892 0.000002856 -0.000001097 -0.000005632 0.000005678 0.000000975 -0.000000584 0.000004499 0.000009020 0.000005403 -0.000001167 -0.000003247 0.000007290 -0.000004644 -0.000003197 0.000004310 0.000003839 0.000002769 -0.000001898 -0.000002186 -0.000002408 -0.000005167 0.000000253 0.000004567 0.000006749 0.000000974 -0.000007778 -0.000011689 -0.000003694 0.000002369 0.000002536 0.000005749 -0.000002825 0.000003140 0.000002356 -0.000002192 0.000001129 0.000003454 -0.000001876 -0.000000632 -0.000005564 0.000003572 -0.000003678 0.000001159 -0.000001070 0.000009666 0.000004418 0.000000407 -0.000001683 -0.000001177 0.000002005 0.000007025 0.000001574 -0.000001540 -0.000003334 -0.000000848 -0.000001895 -0.000003017 0.000001199 -0.000002554 -0.000002567 -0.000000397 -0.000001408 -0.000003160 -0.000004170 -0.000000006 -0.000001449 -0.000002408 0.000000465 0.000000288 -0.000001222 0.000000893 -0.000002238 -0.000000644 -0.000003192 -0.000000098 0.000002099 0.000001155 0.000003105 0.000002047 0.000000877 -0.000001152 -0.000001096 -0.000000259 -0.000001301 0.000000389 0.000000079 -0.000002601 -0.000000557 -0.000001479 0.000002783 0.000003662 0.000000198 0.000003560 0.000003546 0.000003601 -0.000002375 -0.000003281 0.000002895 -0.000003190 -0.000003150 0.000003018 -0.000002916 -0.000004545 -0.000000048 0.000001254 -0.000001489 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GASCONES PAULAPLA Optimization benomyl CONF57 octanol EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF57 octanol 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octanol/CONF57/opt-b3lyp-pople.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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2263 1.3496 1.4427 1.2319 1.4171 1.3954 1.4419 1.4634 1.3365 1.0214 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0967 1.0962 1.091 1.0928 1.4019 1.392 1.5299 1.0973 1.096 1.3875 1.3971 1.0779 1.3944 1.0831 1.0945 1.0954 1.0954 1.3998 1.0839 1.0839 1.0916 1.0886 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3111 108.4331 123.6783 127.8407 121.6079 120.0439 117.0369 110.8252 128.0842 121.0906 119.4294 113.6939 107.7775 108.897 109.609 109.8841 106.7267 112.9674 108.3824 106.7149 110.466 110.3175 107.7906 106.5008 133.0747 120.4203 112.6506 109.1185 109.5256 109.6587 109.3298 106.3612 107.056 130.4322 122.5109 107.1845 123.123 129.6925 118.7022 125.6796 115.6107 117.3235 121.4073 121.2691 117.0172 120.9734 122.0093 111.3918 111.0489 111.1856 107.7023 107.7262 107.6085 121.8455 118.7021 119.4524 120.8819 119.4207 119.6973 122.0409 109.7632 128.1958 110.593 105.2853 110.6024 110.21 109.8374 110.2347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.0798 179.868 61.0528 -179.9175 -60.8536 -0.0532 179.1837 177.603 -3.1601 0.1476 -179.8724 -177.3825 2.5974 -5.1024 173.9593 172.0816 -8.8567 -83.6662 39.0863 154.933 82.8693 -154.3782 -38.5315 -7.2733 173.7398 -174.1947 6.8185 0.1565 -179.5108 -179.8054 0.5273 -0.1891 179.8327 179.7759 -0.2023 -179.5195 0.4556 -179.9655 -0.0218 -62.2378 176.178 57.1037 176.0551 54.4709 -64.6035 60.6374 -60.9469 179.9788 -179.7965 -57.7595 58.2969 -59.1128 62.9242 178.9805 57.8715 179.9085 -64.0351 -0.0591 179.6406 -179.4127 0.287 -179.4037 0.6528 -0.2521 179.8044 179.9039 -60.0515 59.7366 58.1726 178.2171 -61.9948 -58.0788 61.9658 -178.2461 179.5325 -0.3629 -0.0903 -179.9857 0.04 -179.9334 179.9835 0.0102 -0.1259 179.9757 179.7682 -0.1301 0.1533 -179.9486 -179.8735 0.0246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00230 0.00284 0.00293 0.00365 0.00431 0.00470 0.00515 0.00998 0.01175 0.01236 0.01566 0.01602 0.01673 0.01708 0.01891 0.01988 0.02400 0.02555 0.02798 0.02974 0.03050 0.03403 0.03433 0.03607 0.03781 0.03794 0.03925 0.04299 0.04514 0.04551 0.04851 0.05620 0.07039 0.07303 0.08269 0.08296 0.08398 0.09515 0.09889 0.10639 0.10798 0.11744 0.11860 0.12039 0.12147 0.12192 0.12375 0.12627 0.13575 0.13757 0.15772 0.16367 0.17530 0.18600 0.18725 0.18759 0.19204 0.19302 0.19455 0.21283 0.22061 0.22130 0.22346 0.23234 0.23724 0.24286 0.24756 0.27063 0.27552 0.28012 0.29069 0.30609 0.31254 0.32100 0.32331 0.32489 0.32725 0.32818 0.32953 0.33196 0.33350 0.33402 0.33659 0.33690 0.33967 0.34466 0.35369 0.35619 0.35715 0.35730 0.36001 0.36773 0.37352 0.37899 0.39585 0.40031 0.41261 0.41719 0.45054 0.45690 0.46448 0.48283 0.49364 0.50284 0.51527 0.53481 0.72281 0.75796 0.77118 0.83067 Angle between quadratic step and forces= 73.51 degrees. 1 2 0.00031292 0.00000009 0.00000002 0.00000001 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 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31735 2.55045 2.72638 2.32799 2.67786 2.63698 2.72480 2.76536 2.52570 1.93008 2.62347 2.55610 1.91607 2.48445 2.57602 2.89489 2.89412 2.07248 2.07144 2.06160 2.06508 2.64924 2.63053 2.89107 2.07359 2.07120 2.62193 2.64009 2.03699 2.63500 2.04686 2.06825 2.06999 2.07004 2.64519 2.04836 2.04819 2.06286 2.05714 2.06288 2.03001 1.89251 2.15859 2.23124 2.12246 2.09516 2.04268 1.93426 2.23549 2.11343 2.08444 1.98433 1.88107 1.90061 1.91304 1.91784 1.86273 1.97165 1.89163 1.86253 1.92799 1.92540 1.88130 1.85879 2.32259 2.10173 1.96612 1.90448 1.91158 1.91391 1.90817 1.85635 1.86848 2.27647 2.13822 1.87072 2.14890 2.26356 2.07174 2.19352 2.01779 2.04768 2.11896 2.11655 2.04233 2.11138 2.12946 1.94415 1.93817 1.94056 1.87976 1.88018 1.87812 2.12660 2.07174 2.08484 2.10979 2.08428 2.08911 2.13002 1.91573 2.23744 1.93021 1.83757 1.93038 1.92353 1.91702 1.92396 -0.00139 3.13929 1.06557 -3.14015 -1.06210 -0.00093 3.12735 3.09976 -0.05515 0.00258 -3.13937 -3.09591 0.04533 -0.08905 3.03616 3.00339 -0.15458 -1.46025 0.68218 2.70409 1.44634 -2.69441 -0.67250 -0.12694 3.03233 -3.04027 0.11900 0.00273 -3.13305 -3.13820 0.00920 -0.00330 3.13867 3.13768 -0.00353 -3.13321 0.00795 -3.14099 -0.00038 -1.08625 3.07489 0.99665 3.07274 0.95070 -1.12754 1.05832 -1.06372 3.14122 -3.13804 -1.00809 1.01747 -1.03171 1.09823 3.12380 1.01005 3.14000 -1.11762 -0.00103 3.13532 -3.13134 0.00501 -3.13119 0.01139 -0.00440 3.13818 3.13992 -1.04810 1.04260 1.01530 3.11048 -1.08201 -1.01367 1.08151 -3.11098 3.13343 -0.00633 -0.00158 -3.14134 0.00070 -3.14043 3.14131 0.00018 -0.00220 3.14117 3.13755 -0.00227 0.00268 -3.14069 -3.13939 0.00043 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00007 0.00002 0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00022 -0.00022 -0.00024 -0.00004 -0.00000 0.00003 0.00007 0.00006 0.00007 -0.00002 -0.00000 0.00027 0.00026 0.00036 0.00035 -0.00066 -0.00068 -0.00069 -0.00004 -0.00006 -0.00007 0.00032 0.00033 -0.00028 -0.00027 0.00003 -0.00001 -0.00018 -0.00022 -0.00006 -0.00007 0.00014 0.00012 -0.00006 -0.00004 0.00004 0.00004 0.00006 0.00007 0.00009 0.00005 0.00007 0.00009 0.00007 0.00009 0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00004 -0.00005 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00007 0.00002 0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00022 -0.00022 -0.00024 -0.00004 -0.00000 0.00003 0.00007 0.00006 0.00007 -0.00002 -0.00000 0.00027 0.00026 0.00036 0.00035 -0.00066 -0.00068 -0.00069 -0.00004 -0.00006 -0.00007 0.00032 0.00033 -0.00028 -0.00027 0.00003 -0.00001 -0.00018 -0.00022 -0.00006 -0.00007 0.00014 0.00012 -0.00006 -0.00004 0.00004 0.00004 0.00006 0.00007 0.00009 0.00005 0.00007 0.00009 0.00007 0.00009 0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00004 -0.00005 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 2.31736 2.55046 2.72640 2.32799 2.67787 2.63696 2.72480 2.76533 2.52568 1.93008 2.62346 2.55610 1.91607 2.48447 2.57601 2.89487 2.89411 2.07249 2.07145 2.06160 2.06509 2.64925 2.63054 2.89106 2.07360 2.07120 2.62194 2.64008 2.03700 2.63500 2.04686 2.06825 2.06999 2.07005 2.64520 2.04837 2.04819 2.06285 2.05714 2.06288 2.03000 1.89252 2.15858 2.23125 2.12253 2.09518 2.04271 1.93426 2.23548 2.11345 2.08445 1.98435 1.88107 1.90062 1.91303 1.91784 1.86272 1.97164 1.89163 1.86256 1.92798 1.92542 1.88128 1.85878 2.32261 2.10173 1.96613 1.90447 1.91159 1.91390 1.90816 1.85634 1.86848 2.27647 2.13822 1.87073 2.14891 2.26355 2.07173 2.19354 2.01778 2.04769 2.11897 2.11653 2.04234 2.11138 2.12946 1.94415 1.93818 1.94057 1.87975 1.88017 1.87812 2.12661 2.07174 2.08483 2.10978 2.08429 2.08911 2.13001 1.91572 2.23745 1.93021 1.83756 1.93035 1.92353 1.91705 1.92396 -0.00140 3.13928 1.06535 -3.14037 -1.06234 -0.00097 3.12734 3.09979 -0.05508 0.00264 -3.13929 -3.09593 0.04533 -0.08878 3.03642 3.00375 -0.15423 -1.46091 0.68150 2.70340 1.44630 -2.69447 -0.67257 -0.12662 3.03267 -3.04055 0.11874 0.00276 -3.13306 -3.13838 0.00898 -0.00336 3.13860 3.13782 -0.00341 -3.13327 0.00791 -3.14095 -0.00034 -1.08620 3.07496 0.99674 3.07280 0.95077 -1.12745 1.05839 -1.06364 3.14133 -3.13805 -1.00810 1.01746 -1.03171 1.09823 3.12379 1.01002 3.13997 -1.11766 -0.00102 3.13536 -3.13137 0.00502 -3.13123 0.01135 -0.00440 3.13818 3.13994 -1.04808 1.04262 1.01533 3.11049 -1.08199 -1.01363 1.08154 -3.11094 3.13346 -0.00630 -0.00159 -3.14135 0.00069 -3.14043 3.14130 0.00018 -0.00218 3.14117 3.13756 -0.00227 0.00267 -3.14069 -3.13939 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001416 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.629671e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2263 1.3496 1.4427 1.2319 1.4171 1.3954 1.4419 1.4634 1.3365 1.0214 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0967 1.0962 1.091 1.0928 1.4019 1.392 1.5299 1.0973 1.096 1.3875 1.3971 1.0779 1.3944 1.0831 1.0945 1.0954 1.0954 1.3998 1.0839 1.0839 1.0916 1.0886 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3111 108.4331 123.6783 127.8407 121.6079 120.0439 117.0369 110.8252 128.0842 121.0906 119.4294 113.6939 107.7775 108.897 109.609 109.8841 106.7267 112.9674 108.3824 106.7149 110.466 110.3175 107.7906 106.5008 133.0747 120.4203 112.6506 109.1185 109.5256 109.6587 109.3298 106.3612 107.056 130.4322 122.5109 107.1845 123.123 129.6925 118.7022 125.6796 115.6107 117.3235 121.4073 121.2691 117.0172 120.9734 122.0093 111.3918 111.0489 111.1856 107.7023 107.7262 107.6085 121.8455 118.7021 119.4524 120.8819 119.4207 119.6973 122.0409 109.7632 128.1958 110.593 105.2853 110.6024 110.21 109.8374 110.2347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 -0.0798 179.868 61.0528 -179.9175 -60.8536 -0.0532 179.1837 177.603 -3.1601 0.1476 -179.8724 -177.3825 2.5974 -5.1024 173.9593 172.0816 -8.8567 -83.6662 39.0863 154.933 82.8693 -154.3782 -38.5315 -7.2733 173.7398 -174.1947 6.8185 0.1565 -179.5108 -179.8054 0.5273 -0.1891 179.8327 179.7759 -0.2023 -179.5195 0.4556 -179.9655 -0.0218 -62.2378 176.178 57.1037 176.0551 54.4709 -64.6035 60.6374 -60.9469 179.9788 -179.7965 -57.7595 58.2969 -59.1128 62.9242 178.9805 57.8715 179.9085 -64.0351 -0.0591 179.6406 -179.4127 0.287 -179.4037 0.6528 -0.2521 179.8044 179.9039 -60.0515 59.7366 58.1726 178.2171 -61.9948 -58.0788 61.9658 -178.2461 179.5325 -0.3629 -0.0903 -179.9857 0.04 -179.9334 179.9835 0.0102 -0.1259 179.9757 179.7682 -0.1301 0.1533 -179.9486 -179.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.0741871352 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363881621 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.240154 0.000000 6.332295 2.259050 0.000000 2.298093 4.600004 4.171963 0.000000 2.280794 4.311553 5.043777 2.351907 0.000000 4.483576 4.179643 2.704568 2.211822 4.185836 0.000000 4.208359 2.218999 2.335092 2.383421 2.709229 2.414454 0.000000 3.471632 5.692147 6.858134 4.453618 2.497534 6.269603 4.656370 0.000000 2.833344 5.231582 6.329952 3.728362 1.463367 5.639366 4.017379 1.531909 0.000000 2.820326 5.728547 4.811123 1.417065 3.679715 2.243745 3.541686 5.618030 4.958437 0.000000 4.524894 4.892328 6.280416 4.844255 3.067781 6.235350 4.358224 1.531501 2.564726 6.098351 0.000000 4.166446 5.504926 4.080203 2.258751 4.589521 1.388279 3.542083 6.617963 5.986130 1.401917 6.841932 0.000000 3.612964 3.451378 2.776553 1.395432 2.883028 1.352628 1.314715 5.007252 4.333041 2.281624 4.995922 2.256574 0.000000 1.226290 5.021254 5.183376 1.441900 1.336543 3.617567 2.999068 3.249211 2.444980 2.520565 3.978233 3.647852 2.548527 0.000000 2.899170 7.086037 6.191409 2.576844 4.485624 3.564901 4.878766 6.156958 5.542438 1.392016 6.877022 2.424730 3.656328 3.173191 0.000000 5.246619 6.694182 4.992791 3.591315 5.940245 2.520089 4.862350 7.911249 7.309181 2.445666 8.160077 1.387468 3.612668 4.914608 2.852626 0.000000 5.562063 5.977983 7.293599 5.996308 4.476246 7.283154 5.586165 2.547685 3.925496 7.120439 1.529888 7.834352 6.155411 5.187293 7.806983 9.074877 0.000000 4.279634 8.035365 6.813289 3.766689 5.842539 4.109010 5.890602 7.517412 6.936431 2.382196 8.179558 2.743334 4.593330 4.547247 1.397073 2.430493 9.042663 0.000000 5.267699 7.874806 6.318284 4.160929 6.453625 3.717349 5.890345 8.288404 7.702805 2.775001 8.743913 2.372139 4.583183 5.258093 2.444347 1.394384 9.610129 1.399774 0.000000 5.564729 1.349642 1.231918 3.618911 3.997362 2.852163 1.363168 5.742615 5.199529 4.576286 5.164963 4.204454 2.312548 4.360674 5.961677 5.356292 6.274085 6.809636 6.564392 0.000000 7.666936 1.442738 2.654399 5.926673 5.751631 5.142702 3.555184 7.011960 6.621368 6.947385 6.064909 6.523598 4.675038 6.446970 8.330153 7.578491 6.997038 9.172534 8.852759 2.372591 0.000000 4.204707 6.588357 7.891648 5.459092 3.414135 7.338877 5.687644 1.096710 2.139027 6.585653 2.162318 7.648340 6.066623 4.167144 7.011251 8.927313 2.785130 8.377274 9.232754 6.746976 7.865512 0.000000 2.999413 6.172302 7.025799 4.211842 2.749918 6.091234 4.854215 1.096159 2.153137 5.185423 2.165414 6.252437 4.946206 3.040205 5.567303 7.460717 2.779485 6.881576 7.715263 6.013390 7.517007 1.759637 0.000000 2.565253 6.174386 7.110862 4.019107 2.082915 6.104086 4.779749 2.169245 1.090952 5.059993 3.502372 6.237690 4.876425 2.612970 5.392260 7.484303 4.712513 6.780235 7.698222 6.034102 7.580385 2.439096 2.497240 0.000000 3.804231 5.014231 6.413530 4.399816 2.062887 6.110445 4.204009 2.168750 1.092791 5.707204 2.800083 6.620483 4.770258 3.269643 6.396442 7.974529 4.225559 7.778334 8.468723 5.222533 6.323571 2.503651 3.063942 1.764337 0.000000 5.196916 4.673656 6.382532 5.393347 3.404763 6.682679 4.547597 2.156472 2.788090 6.736979 1.097297 7.420926 5.396729 4.543342 7.596334 8.779067 2.161974 8.919866 9.442575 5.205109 5.751747 2.503994 3.065828 3.767108 2.576516 0.000000 4.286068 4.045568 5.259296 4.123635 2.733583 5.275200 3.434630 2.160746 2.798060 5.376341 1.096029 5.969294 4.088708 3.538648 6.291811 7.281014 2.156826 7.536332 7.966471 4.194000 5.244633 3.066376 2.520534 3.807870 3.118090 1.755821 0.000000 3.154907 3.291929 4.175483 2.458738 1.021354 3.796369 1.870932 3.013167 2.163609 3.874782 3.086351 4.496332 2.444606 2.017560 4.919033 5.882635 4.528728 6.196024 6.601229 3.060179 4.731153 3.969904 3.396610 2.980064 2.380960 3.255144 2.512527 0.000000 2.333994 7.522220 6.906912 2.923820 4.322967 4.402627 5.307129 5.735523 5.142542 2.159518 6.658254 3.409839 4.215786 3.004432 1.077931 3.930540 7.562869 2.162660 3.423110 6.514853 8.846115 6.475887 5.096597 4.815997 6.055059 7.397793 6.231962 4.956812 0.000000 6.242954 6.840331 4.891715 4.409773 6.719747 2.848152 5.261255 8.720379 8.132322 3.425962 8.829903 2.155254 4.132329 5.801566 3.935671 1.083150 9.722795 3.422477 2.172243 5.492112 7.542624 9.765519 8.315688 8.387700 8.732585 9.404509 7.885365 6.530468 5.013599 0.000000 6.402335 5.795437 7.186977 6.521041 5.128200 7.527352 5.763543 3.501655 4.739210 7.661240 2.181717 8.214128 6.461394 5.888683 8.464717 9.441506 1.094471 9.653145 10.092233 6.226131 6.631556 3.788900 3.787038 5.624959 4.908562 2.505498 2.499261 4.979830 8.330031 9.990620 0.000000 5.318323 6.429269 7.444108 5.839836 4.651123 7.136717 5.757672 2.813505 4.245016 6.805100 2.178125 7.540493 6.116128 5.089803 7.377425 8.696054 1.095390 8.544749 9.136957 6.518904 7.488448 3.150235 2.598527 4.916919 4.781006 3.078963 2.519359 4.811881 7.123319 9.367838 1.768286 0.000000 6.085758 6.848798 8.285495 6.807023 5.082811 8.243314 6.492827 2.813152 4.243562 7.935758 2.179860 8.746845 7.068638 5.842874 8.528911 9.996499 1.095421 9.798898 10.461585 7.219933 7.858041 2.603948 3.135350 4.890434 4.450013 2.527147 3.076054 5.246110 8.173797 10.690701 1.768579 1.767993 0.000000 4.790398 9.073066 7.895841 4.688899 6.600539 5.191305 6.903767 8.115157 7.567839 3.364703 8.897079 3.827223 5.622708 5.275902 2.140400 3.405329 9.703406 1.083948 2.150908 7.867692 10.235441 8.896288 7.411494 7.285294 8.450254 9.673021 8.333268 7.058832 2.477330 4.312413 10.376209 9.149441 10.396412 0.000000 6.291360 8.819383 7.131062 5.242874 7.536842 4.639962 6.901763 9.345076 8.777429 3.858692 9.796821 3.360286 5.606642 6.333912 3.417474 2.145648 10.620623 2.153450 1.083853 7.489193 9.724113 10.280864 8.739508 8.746754 9.548288 10.510311 9.009945 7.678076 4.308029 2.501056 11.087151 10.107289 11.477736 2.469712 0.000000 8.027619 2.093086 2.659263 6.209365 6.252454 5.216367 3.924347 7.384762 7.164753 7.127246 6.334569 6.588282 4.915278 6.832815 8.510351 7.552563 7.086035 9.269688 8.858736 2.681671 1.091617 8.278236 7.782898 8.150649 6.985806 6.144375 5.439214 5.255253 9.087510 7.430191 6.618914 7.478719 8.012524 10.339957 9.681648 0.000000 8.150952 2.023511 3.711413 6.618560 6.078094 6.085503 4.241159 7.064097 6.738722 7.746888 6.022529 7.448057 5.466425 6.945496 9.108587 8.562962 6.900838 10.035326 9.802551 3.244451 1.088590 7.809783 7.691451 7.730698 6.298792 5.536302 5.346700 5.072634 9.537709 8.580542 6.461631 7.525861 7.666034 11.081700 10.705879 1.788211 0.000000 8.073542 2.093212 2.657718 6.209266 6.233892 5.210645 3.922326 7.757979 7.192931 7.124960 6.941143 6.582784 4.912590 6.849148 8.505737 7.543489 7.968243 9.261857 8.849225 2.680417 1.091632 8.621333 8.257802 8.077747 6.867698 6.618713 6.118084 5.225578 9.084202 7.418910 7.663652 8.444519 8.820728 10.331351 9.670412 1.786634 1.788491 0.000000 5.464460 3.982685 2.071909 3.175453 4.943386 1.013942 2.719668 6.982909 6.387570 3.233043 6.769730 2.166082 2.067397 4.535788 4.509359 2.924954 7.778441 4.894709 4.270382 2.642217 4.694500 8.061817 6.871689 6.938242 6.758024 7.139161 5.752301 4.396200 5.390961 2.871560 7.893550 7.679421 8.777840 5.975740 5.059636 4.665929 5.716740 4.658399 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400658 0.2285679 0.1489057 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 NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315321514 -989.421315322 1 9.853136963315e+02 -5.683878600378e+03 2.021106207887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.87D+02 9.02D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 4.16D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.32D-01 7.52D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.48D-03 3.03D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 3.12D-06 1.36D-04. 97 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.86D-09 4.33D-06. 40 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.03D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.69D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 725 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.340 42.060 319.399 -29.451 14.593 184.775 378.185 38.296 348.210 -36.414 17.343 204.836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28573S Thu Mar 17 16:47:41 2022 -19.16991 -19.11444 -19.10680 -14.39785 -14.38061 -14.33884 -14.31436 -10.32937 -10.32349 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18618 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11719 -1.08552 -1.05171 -1.02288 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72534 -0.69461 -0.65536 -0.64373 -0.62927 -0.60218 -0.59349 -0.56931 -0.55621 -0.54689 -0.54317 -0.52481 -0.50850 -0.49016 -0.48757 -0.48092 -0.46675 -0.45868 -0.45609 -0.44917 -0.44553 -0.43643 -0.43309 -0.42034 -0.41858 -0.41158 -0.38541 -0.38060 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33773 -0.33528 -0.32499 -0.32282 -0.31423 -0.30626 -0.29729 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00437 0.00071 0.01344 0.01595 0.02229 0.02603 0.02982 0.03084 0.03805 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07456 0.07647 0.07863 0.08148 0.08562 0.08695 0.09419 0.09999 0.10371 0.10719 0.11383 0.11526 0.11957 0.12070 0.12957 0.13155 0.13485 0.13691 0.14180 0.14282 0.14659 0.14870 0.15483 0.15704 0.16022 0.16360 0.16551 0.16825 0.17304 0.17480 0.17652 0.17968 0.18254 0.18392 0.19163 0.19313 0.19603 0.19727 0.20098 0.20250 0.20497 0.20859 0.20892 0.21364 0.21575 0.21732 0.22304 0.22673 0.22797 0.23215 0.23552 0.23712 0.24025 0.24657 0.24825 0.25229 0.25343 0.25869 0.26091 0.26305 0.26634 0.26830 0.26958 0.27382 0.27993 0.28537 0.28806 0.29111 0.29178 0.29505 0.29908 0.30314 0.30715 0.30996 0.31351 0.31685 0.31964 0.32229 0.32612 0.33028 0.33226 0.34103 0.34367 0.35292 0.35505 0.35818 0.35984 0.36339 0.37621 0.38358 0.39991 0.40131 0.40593 0.41542 0.41966 0.42905 0.43146 0.43698 0.44475 0.45027 0.45447 0.45888 0.46462 0.46934 0.48270 0.48846 0.50059 0.50967 0.51516 0.52157 0.52418 0.53158 0.53651 0.53994 0.54084 0.54931 0.56071 0.56540 0.57208 0.57488 0.57738 0.58248 0.59150 0.59758 0.60458 0.60995 0.61244 0.61842 0.63436 0.63662 0.64276 0.64641 0.65580 0.65862 0.66283 0.67055 0.67410 0.68454 0.69252 0.69657 0.70280 0.70730 0.71159 0.71446 0.71595 0.72286 0.72837 0.73193 0.74042 0.74459 0.75160 0.75578 0.75889 0.76883 0.77078 0.77422 0.78270 0.79846 0.80256 0.82106 0.82722 0.83778 0.84462 0.85800 0.86460 0.87018 0.88872 0.89319 0.90233 0.90414 0.92091 0.92387 0.93019 0.93595 0.95228 0.95987 0.97280 0.97885 0.98893 0.99346 1.00239 1.00461 1.01097 1.01755 1.02011 1.02940 1.03786 1.05565 1.06300 1.07323 1.07880 1.08541 1.08925 1.09163 1.10463 1.11830 1.12493 1.12862 1.14328 1.15115 1.15622 1.16236 1.16850 1.17384 1.17976 1.20156 1.21020 1.22707 1.25104 1.26037 1.28236 1.28775 1.29412 1.30588 1.31384 1.33540 1.34816 1.36789 1.37338 1.37924 1.38668 1.40430 1.41837 1.43087 1.44586 1.45279 1.47102 1.47312 1.49681 1.50993 1.51413 1.52590 1.53498 1.54299 1.55137 1.55460 1.55670 1.56275 1.56617 1.57266 1.57538 1.58000 1.59264 1.59384 1.61161 1.61968 1.62854 1.63207 1.64250 1.65629 1.66373 1.67055 1.67683 1.68518 1.68967 1.70407 1.71006 1.71353 1.71686 1.72982 1.73835 1.74509 1.74821 1.75494 1.76361 1.77268 1.78797 1.80298 1.81070 1.82038 1.83761 1.84561 1.86662 1.86911 1.87551 1.88019 1.88829 1.89605 1.90079 1.90129 1.92122 1.92349 1.93321 1.95082 1.95966 1.98371 1.99237 2.01125 2.01942 2.03015 2.04295 2.05888 2.07384 2.09238 2.10349 2.11120 2.11719 2.12665 2.13213 2.15130 2.17600 2.18548 2.19728 2.20559 2.21001 2.22375 2.23305 2.24211 2.27193 2.28032 2.31162 2.32142 2.33220 2.34499 2.36971 2.39574 2.40051 2.40993 2.42246 2.43099 2.44013 2.44931 2.46759 2.47662 2.48849 2.49914 2.51962 2.52866 2.53704 2.53846 2.54307 2.54764 2.55085 2.56848 2.58928 2.59661 2.61396 2.61674 2.62793 2.63779 2.64527 2.66409 2.67338 2.67936 2.70162 2.70543 2.71798 2.72519 2.73131 2.73538 2.74304 2.74808 2.76799 2.77323 2.78002 2.79016 2.80014 2.81050 2.81429 2.81827 2.82777 2.83057 2.84984 2.85772 2.86297 2.87190 2.87970 2.88641 2.89317 2.91206 2.91957 2.93288 2.93519 2.95288 2.95589 2.98801 3.00086 3.00229 3.01217 3.02972 3.04667 3.04927 3.06648 3.07581 3.11836 3.12825 3.20640 3.21633 3.25172 3.26120 3.30956 3.32094 3.34901 3.35153 3.36388 3.40584 3.41669 3.43964 3.46670 3.48998 3.52922 3.54889 3.57131 3.60467 3.63482 3.64402 3.67466 3.71445 3.76048 3.78402 3.79331 3.81750 3.82446 3.83284 3.85394 3.86704 3.87969 3.89551 3.89873 3.92264 3.94595 3.96946 3.97793 4.03622 4.03900 4.06679 4.10219 4.12244 4.12720 4.21788 4.22518 4.35864 4.46699 4.70707 4.78439 4.83884 4.89048 4.95442 4.98091 5.04112 5.08085 5.09752 5.17761 5.26207 5.32881 5.34663 5.43720 5.70773 5.82106 5.88809 23.62069 23.82182 23.85586 23.87674 23.89161 23.90975 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09736 24.18572 35.52323 35.64381 35.70056 35.73062 49.92211 50.00712 50.04633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.448824 -0.143417 -0.405149 -0.178370 -0.241419 -0.280971 -0.617190 -0.053340 -0.307684 1.021880 -0.150881 0.386452 0.358350 0.062833 -0.539924 -0.673010 -0.614740 -0.460840 -0.229726 0.216973 -0.128631 0.149151 0.160356 0.184981 0.176905 0.145150 0.155552 0.414774 0.179174 0.160393 0.145358 0.143623 0.141970 0.164943 0.165811 0.173738 0.179269 0.172877 0.413601 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.448824 -0.143417 -0.405149 -0.178370 0.173355 0.132630 -0.617190 0.256167 0.054202 1.021880 0.149821 0.386452 0.358350 0.062833 -0.360750 -0.512616 -0.183789 -0.295897 -0.063915 0.216973 0.397253 -0.00000 -5.07068704e-02 9.74957537e-01 1.50765532e-01 3.65340333e+02 4.20604257e+01 3.19398987e+02 -2.94505928e+01 1.45927435e+01 1.84775329e+02 -7.4584 -3.1877 -0.0005 -0.0004 0.0005 7.0259 13.7352 28.2427 47.8815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5267 28.2301 47.8330 56.6673 67.4081 78.3808 87.1704 94.7067 125.6642 136.9644 163.0948 182.0054 215.2085 248.4768 250.9693 262.5218 274.0889 299.6752 307.8276 326.8212 352.6602 392.2261 412.3097 419.1178 433.8190 531.5330 553.1434 575.4241 592.8309 633.0419 650.6614 699.3046 731.0454 735.9527 745.1470 752.4838 758.6860 765.0746 776.9615 798.5910 801.4418 854.0845 866.1466 866.7869 895.2427 938.9480 953.3310 958.8209 984.4677 993.9407 994.8146 1036.0452 1045.4375 1065.8064 1102.1671 1124.1626 1133.9537 1149.5954 1169.4557 1172.5906 1178.6165 1208.9567 1213.1129 1230.8769 1261.5948 1273.6950 1285.0004 1295.8888 1315.3266 1329.3607 1346.6566 1353.9018 1390.6388 1394.0312 1400.6828 1408.2938 1411.9425 1469.5223 1474.5205 1478.2513 1480.2248 1482.4300 1484.9817 1486.8046 1492.8957 1497.9013 1508.3534 1583.6322 1613.1314 1636.6176 1646.9731 1660.4168 1716.2679 3004.0714 3010.4800 3014.2044 3030.8348 3045.9232 3049.8605 3062.7384 3072.6891 3075.6892 3107.4396 3122.4676 3153.6147 3176.0716 3188.9331 3199.9936 3253.5644 3376.3060 3559.9515 3.9692 4.3272 5.1618 6.2483 5.7323 1.9148 3.6206 3.9643 3.3778 3.6074 3.6462 1.3103 3.9517 2.5185 1.9834 2.2193 5.6962 4.3453 4.3386 3.7008 6.5699 5.6645 5.0674 4.0006 3.2462 2.7059 6.3044 2.9450 1.2093 6.5243 6.3402 1.8898 4.1102 3.3768 2.5332 2.4493 1.4708 2.0343 3.6021 8.3364 3.2802 2.0808 1.4114 1.9386 4.0919 2.2876 1.3642 5.0146 1.6824 1.2825 3.0383 2.1346 2.8535 3.5186 3.8846 2.3206 2.0623 2.2900 2.3162 1.2735 1.1269 1.5632 1.8408 2.5815 1.3637 2.4993 3.9455 1.3719 2.8920 1.1170 1.1964 3.1403 3.9944 1.3357 1.4939 1.2489 5.5278 1.0752 1.2017 1.0489 1.0883 1.0695 1.0565 1.0406 2.7479 1.0896 2.8818 1.7617 6.3769 7.2634 8.5506 6.8701 9.8811 1.0600 1.0406 1.0572 1.0968 1.0300 1.0908 1.0750 1.1025 1.1014 1.1053 1.1084 1.1062 1.0878 1.0923 1.0968 1.0935 1.0826 1.0822 0.0004 0.0020 0.0070 0.0118 0.0153 0.0069 0.0162 0.0209 0.0314 0.0399 0.0571 0.0256 0.1078 0.0916 0.0736 0.0901 0.2521 0.2299 0.2422 0.2329 0.4814 0.5134 0.5076 0.4140 0.3600 0.4504 1.1365 0.5745 0.2504 1.5404 1.5815 0.5445 1.2942 1.0776 0.8287 0.8171 0.4988 0.7016 1.2812 3.1324 1.2414 0.8943 0.6239 0.8581 1.9322 1.1883 0.7305 2.7162 0.9607 0.7465 1.7716 1.3499 1.8375 2.3549 2.7803 1.7279 1.5624 1.7831 1.8664 1.0317 0.9223 1.3461 1.5961 2.3044 1.2788 2.3889 3.8385 1.3574 2.9479 1.1631 1.2783 3.3916 4.5513 1.5293 1.7269 1.4593 6.4928 1.3681 1.5394 1.3505 1.4050 1.3848 1.3727 1.3553 3.6083 1.4404 3.8629 2.6031 9.7768 11.4626 13.6653 11.1595 17.1484 5.6361 5.5566 5.6592 5.9360 5.6303 5.9782 5.9410 6.1331 6.1386 6.2886 6.3669 6.4821 6.4654 6.5447 6.6171 6.8199 7.2714 8.0804 0.2138 0.8455 1.7733 9.6259 2.0158 0.3455 0.1961 0.5026 3.3867 7.3693 5.6264 0.0353 3.8249 6.0213 0.4879 9.5210 3.4605 3.9135 15.5246 31.0159 0.8439 22.0698 12.5602 19.8450 4.0236 9.6689 0.6973 31.0683 112.0260 18.4997 18.4205 103.5352 22.1764 24.4846 4.3973 7.2799 130.8410 59.9576 2.5422 54.5298 27.9413 25.3784 0.2809 1.1427 0.6341 2.6303 4.3608 20.1586 13.0873 0.0943 12.8816 32.3703 11.1921 44.3204 20.8130 329.2723 79.2196 489.1670 254.6144 1.0725 6.3523 24.9503 163.5137 451.8516 69.2231 290.0506 575.8757 38.8039 527.7723 3.8600 9.3082 147.8601 356.1510 36.8940 15.7640 4.7191 58.1100 3.7607 130.9210 17.8116 55.6062 4.4828 18.8364 12.1959 162.3906 14.8682 12.9010 884.4379 1481.5114 90.8992 648.1578 140.8611 927.1248 35.2434 24.0262 84.9823 6.8476 45.8686 6.3411 67.5919 156.7794 66.0102 28.7254 27.7831 19.0798 2.7969 12.3681 5.9129 2.8471 578.2192 311.3249 -0.05 -0.04 0.06 0.04 -0.09 0.07 0.04 -0.05 0.04 -0.03 -0.02 0.00 -0.04 -0.06 -0.00 -0.00 -0.01 -0.01 0.00 -0.05 0.02 0.03 0.07 0.03 -0.04 -0.06 0.03 -0.04 -0.00 -0.02 0.06 0.15 -0.11 -0.02 0.01 -0.02 -0.01 -0.03 0.01 -0.04 -0.04 0.03 -0.06 0.01 -0.03 -0.02 0.03 -0.04 0.15 0.27 -0.11 -0.06 0.04 -0.05 -0.04 0.04 -0.06 0.03 -0.06 0.04 0.07 -0.10 0.10 0.03 0.05 0.06 0.08 0.12 0.12 -0.06 -0.12 0.13 -0.09 -0.11 -0.05 0.01 0.10 -0.20 0.06 0.16 -0.14 -0.04 -0.06 -0.01 -0.07 0.01 -0.03 -0.01 0.04 -0.05 0.16 0.33 -0.21 0.20 0.32 -0.03 0.15 0.27 -0.09 -0.07 0.05 -0.07 -0.05 0.06 -0.08 0.06 -0.11 0.10 0.08 -0.13 0.12 0.10 -0.08 0.09 0.01 -0.01 -0.01 -0.00 0.01 0.08 -0.03 0.04 0.05 -0.07 0.04 -0.08 -0.00 0.01 0.09 0.01 0.00 0.13 -0.04 0.03 -0.04 -0.01 0.02 0.07 0.06 -0.06 -0.03 -0.01 0.00 0.03 -0.01 0.01 0.03 0.14 -0.11 -0.04 -0.04 0.02 -0.05 -0.02 0.02 0.04 0.00 0.01 0.10 -0.01 0.01 0.04 -0.06 0.03 -0.13 0.25 -0.19 -0.13 -0.03 0.02 -0.04 -0.05 0.03 -0.12 -0.04 0.03 0.01 -0.06 0.05 -0.01 0.02 -0.07 -0.11 0.09 -0.07 0.00 -0.05 0.03 0.02 -0.05 0.02 0.01 0.09 -0.09 -0.08 0.18 -0.11 0.06 0.02 0.00 0.12 0.01 -0.00 0.11 -0.08 0.04 -0.19 0.31 -0.22 -0.13 0.30 -0.21 -0.09 0.22 -0.19 -0.23 -0.02 0.01 -0.03 -0.06 0.04 -0.18 -0.11 0.11 -0.04 -0.05 0.05 0.03 -0.04 0.00 -0.07 -0.06 0.04 -0.09 -0.02 -0.01 -0.00 -0.05 0.04 -0.19 0.06 -0.06 0.28 0.00 -0.01 0.02 0.00 -0.02 0.04 0.03 -0.02 0.13 0.01 -0.01 0.05 0.01 -0.01 0.04 0.00 -0.02 0.04 -0.01 0.01 -0.02 0.03 -0.01 0.01 0.01 -0.01 0.06 0.02 -0.02 0.09 -0.00 -0.01 0.02 -0.04 0.03 -0.13 0.01 0.00 0.03 0.05 0.00 0.01 -0.04 0.04 -0.17 -0.02 0.03 -0.09 0.01 -0.02 0.07 -0.08 0.06 -0.27 -0.00 -0.02 0.04 0.01 0.01 0.06 -0.01 -0.03 0.05 -0.00 -0.03 0.03 0.02 -0.02 -0.01 0.04 0.00 0.02 0.01 -0.02 0.04 -0.05 0.04 -0.20 0.02 -0.01 0.09 0.07 0.01 -0.01 0.06 0.02 0.03 0.04 -0.00 0.00 -0.07 0.06 -0.27 -0.03 0.04 -0.12 0.13 0.05 -0.23 -0.14 0.12 -0.51 -0.27 0.04 -0.14 0.05 -0.04 0.19 0.13 -0.03 0.35 0.02 0.00 0.03 0.01 0.00 0.01 0.05 -0.02 0.13 -0.04 0.02 -0.16 0.02 -0.00 0.02 0.04 -0.01 0.10 -0.04 0.01 -0.16 -0.02 0.03 -0.16 0.04 -0.02 0.07 -0.13 0.02 -0.09 0.01 -0.00 -0.00 0.03 -0.01 0.08 0.05 -0.01 0.13 0.04 -0.02 0.04 -0.01 0.01 -0.12 -0.22 0.02 -0.04 0.02 -0.01 -0.07 -0.01 0.00 -0.15 0.02 -0.00 0.04 0.00 0.02 -0.05 0.02 0.06 -0.17 -0.03 -0.06 -0.21 -0.01 0.04 -0.19 -0.03 0.06 -0.14 -0.09 0.06 -0.02 -0.17 -0.01 -0.13 -0.05 0.02 -0.20 0.07 -0.03 0.11 -0.04 0.01 -0.18 -0.28 0.03 0.01 -0.27 -0.01 -0.11 -0.18 0.04 0.01 0.02 -0.01 -0.09 -0.03 0.01 -0.24 -0.00 0.07 -0.06 0.00 0.02 -0.05 -0.01 -0.03 -0.08 0.00 0.00 -0.01 0.04 -0.00 0.17 -0.05 0.06 -0.13 0.05 -0.06 0.30 -0.01 0.02 -0.08 0.00 -0.01 -0.02 -0.04 0.04 -0.19 -0.04 0.05 -0.19 -0.02 -0.03 0.02 -0.01 -0.04 0.01 -0.00 0.01 -0.04 0.04 -0.05 -0.02 -0.02 0.02 -0.11 -0.03 0.04 -0.16 0.01 0.00 0.04 0.03 -0.01 0.08 -0.01 0.02 -0.09 0.02 -0.04 -0.01 0.04 -0.02 0.12 0.02 -0.01 0.04 -0.01 0.01 0.01 -0.01 0.02 0.16 -0.07 -0.08 0.04 -0.04 0.02 0.04 -0.02 -0.04 0.03 0.00 -0.06 0.01 0.06 -0.11 -0.04 0.08 0.00 -0.04 -0.00 -0.00 -0.12 0.04 -0.03 0.15 -0.03 0.03 -0.15 0.07 -0.06 -0.04 -0.00 0.02 0.01 -0.03 -0.10 0.01 0.06 -0.04 0.22 0.02 -0.01 0.07 0.18 -0.26 0.27 -0.05 0.08 -0.03 -0.13 0.20 0.43 -0.03 0.03 -0.16 0.00 -0.00 0.04 -0.02 0.04 0.03 -0.04 0.00 -0.05 0.01 0.00 -0.02 0.00 -0.02 -0.03 0.02 -0.01 0.03 0.01 0.01 -0.01 -0.04 -0.03 0.04 -0.02 -0.06 0.01 0.01 0.01 -0.01 0.14 -0.06 -0.11 0.02 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 0.03 -0.00 0.05 -0.06 0.02 0.03 0.00 0.01 -0.04 0.02 0.01 0.01 -0.02 0.02 -0.01 -0.06 0.06 0.04 -0.16 -0.17 0.10 -0.10 0.14 0.10 -0.05 -0.07 0.05 -0.00 -0.11 -0.01 0.28 -0.33 -0.14 0.28 0.14 -0.29 0.02 -0.03 -0.05 -0.01 0.02 -0.09 0.04 -0.01 0.08 0.11 -0.01 -0.10 -0.21 0.34 0.08 -0.24 -0.22 0.23 -0.01 0.02 -0.07 0.02 0.01 0.03 -0.11 0.06 0.03 -0.05 0.08 0.08 -0.05 0.04 0.01 0.03 -0.01 0.04 0.04 -0.01 0.19 -0.01 0.03 -0.01 -0.04 0.01 -0.08 -0.01 0.02 -0.09 -0.01 -0.02 -0.04 0.03 -0.01 0.07 -0.01 0.02 -0.10 -0.03 -0.03 0.04 -0.01 -0.04 0.02 -0.00 0.01 -0.06 -0.11 -0.00 0.08 0.03 -0.01 0.07 0.00 0.01 -0.04 0.01 -0.00 0.03 -0.03 0.04 -0.17 0.04 -0.02 0.14 0.11 -0.04 -0.05 -0.01 0.03 -0.12 0.02 -0.01 0.05 -0.02 0.02 -0.07 -0.01 0.02 0.09 0.02 0.02 0.03 -0.01 -0.08 0.01 -0.00 -0.05 0.03 0.01 -0.06 0.02 -0.24 0.17 0.05 -0.19 -0.13 0.24 -0.01 -0.01 -0.13 -0.05 0.06 -0.29 0.07 -0.04 0.26 0.01 -0.02 0.01 0.26 -0.27 -0.04 0.23 0.13 -0.23 -0.03 0.04 -0.20 0.04 -0.02 0.11 -0.06 -0.05 0.11 -0.00 0.03 0.15 0.02 0.07 0.11 0.04 -0.01 0.09 0.05 0.05 0.08 0.03 -0.10 -0.07 0.07 0.07 -0.01 -0.05 0.04 -0.01 -0.01 0.10 0.04 -0.08 0.01 0.05 -0.09 0.04 -0.03 0.01 0.07 -0.01 0.01 0.13 0.01 -0.04 0.00 -0.01 0.12 -0.00 -0.01 -0.07 -0.02 0.04 -0.08 0.04 0.00 0.00 0.06 0.04 -0.01 -0.02 -0.07 -0.07 -0.08 0.06 -0.01 -0.07 0.04 -0.02 -0.07 -0.07 -0.04 -0.10 0.00 0.00 0.02 -0.03 0.20 -0.16 -0.04 -0.06 0.01 -0.03 -0.02 0.13 0.00 0.03 0.15 -0.04 0.01 0.18 0.04 0.22 -0.13 0.01 0.22 0.11 -0.08 -0.05 0.11 0.01 0.02 0.01 -0.12 -0.10 -0.10 0.10 0.12 -0.13 0.02 -0.11 0.09 0.03 -0.14 -0.21 0.10 0.00 -0.09 -0.11 -0.04 -0.14 0.01 0.26 -0.16 -0.03 0.20 -0.28 -0.06 0.27 -0.07 -0.01 -0.12 0.01 0.06 -0.02 -0.04 -0.03 -0.05 0.02 -0.14 -0.03 -0.03 -0.05 0.00 -0.04 0.06 0.01 -0.03 0.12 0.03 -0.02 0.06 -0.01 -0.02 -0.08 0.18 0.01 -0.12 0.05 0.05 -0.03 -0.01 -0.01 0.06 0.07 0.01 -0.02 0.02 -0.00 0.06 0.01 -0.04 0.01 0.00 -0.05 0.04 -0.05 0.02 0.02 0.02 0.05 0.02 -0.08 0.01 0.06 -0.06 0.07 -0.04 -0.03 0.09 -0.04 -0.03 -0.01 -0.09 -0.02 -0.03 0.15 0.27 0.13 -0.24 0.27 -0.16 -0.13 0.06 0.05 -0.05 -0.04 0.14 -0.06 0.13 0.06 0.08 0.01 -0.02 -0.07 -0.03 -0.01 0.09 -0.08 0.01 0.01 0.05 0.06 0.01 -0.16 0.01 0.14 -0.16 -0.01 -0.04 -0.04 0.02 0.15 -0.09 0.10 -0.09 -0.04 0.12 -0.09 0.09 -0.28 0.24 -0.04 0.02 0.05 -0.07 0.15 0.36 0.05 -0.01 0.01 0.02 -0.03 0.09 0.02 -0.05 0.15 -0.01 -0.05 0.05 -0.04 -0.00 -0.11 0.01 -0.01 0.07 -0.01 0.01 -0.10 0.00 -0.03 0.00 0.16 0.02 -0.10 0.05 0.06 -0.02 -0.05 0.02 -0.10 0.07 0.01 -0.00 -0.02 0.02 -0.07 -0.02 -0.02 -0.07 0.00 -0.03 0.03 -0.07 0.04 -0.08 0.02 0.03 0.06 -0.05 -0.02 0.05 -0.04 0.05 0.04 0.01 0.04 0.13 0.01 -0.05 0.07 -0.07 0.01 -0.12 0.23 0.12 -0.20 0.24 -0.12 -0.11 0.07 0.05 -0.04 -0.02 0.13 -0.04 0.12 0.05 0.08 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.11 0.03 -0.13 0.06 0.03 0.11 -0.11 -0.04 0.13 -0.11 -0.05 -0.04 -0.01 -0.01 0.10 -0.05 0.06 0.08 0.04 0.04 0.25 -0.24 0.27 -0.22 -0.03 0.00 0.03 -0.00 -0.19 -0.37 0.02 -0.00 -0.05 -0.08 0.05 -0.01 0.02 0.04 0.01 0.03 0.09 0.02 0.01 0.06 0.00 0.04 -0.06 0.17 -0.04 0.04 -0.01 -0.01 0.07 0.01 0.09 -0.17 -0.08 -0.07 -0.15 0.02 0.02 0.03 -0.02 -0.06 -0.07 -0.08 -0.02 0.00 -0.01 -0.01 0.07 0.00 -0.01 0.02 0.06 0.06 -0.01 -0.05 -0.03 -0.07 0.02 -0.08 0.11 -0.01 0.06 -0.08 -0.03 0.02 -0.10 0.01 0.01 0.07 0.01 0.07 0.03 -0.02 0.19 -0.03 -0.18 0.21 -0.31 -0.05 -0.22 -0.13 0.10 -0.14 -0.22 -0.10 -0.09 0.00 -0.07 -0.17 -0.15 -0.14 0.10 -0.08 0.12 0.10 0.02 -0.08 -0.07 -0.09 0.04 -0.26 0.22 -0.01 -0.06 0.02 -0.05 0.08 0.22 0.09 0.09 -0.10 -0.05 0.02 -0.15 0.04 0.08 0.06 -0.02 0.07 -0.02 -0.01 0.10 0.04 -0.03 -0.07 0.03 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.06 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.02 0.02 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 -0.00 -0.00 0.00 0.01 -0.01 0.04 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.05 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.02 0.02 -0.10 -0.52 0.17 -0.13 0.13 -0.11 0.55 0.40 -0.06 -0.40 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.06 0.04 -0.23 -0.01 -0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.07 0.07 -0.06 0.27 -0.02 0.01 0.00 -0.00 0.01 -0.00 -0.03 0.02 -0.12 -0.01 0.01 -0.00 -0.03 0.03 -0.13 0.03 -0.02 0.10 0.00 -0.01 0.02 -0.02 0.02 -0.10 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.04 0.03 -0.02 0.12 0.00 -0.01 0.01 0.02 -0.02 0.08 -0.02 0.00 0.01 -0.03 0.02 -0.00 0.01 0.02 -0.02 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.06 -0.03 0.02 -0.12 0.01 -0.01 0.04 0.02 -0.01 -0.02 -0.00 0.02 0.00 -0.02 -0.02 -0.02 0.03 -0.02 0.11 0.06 -0.05 0.27 -0.39 -0.11 0.05 0.13 -0.11 0.54 0.38 0.12 -0.09 0.01 -0.00 0.01 0.11 0.00 -0.04 -0.01 -0.04 0.01 -0.02 -0.04 0.01 0.01 -0.02 0.04 0.06 0.08 0.13 -0.01 0.00 -0.06 -0.01 -0.02 -0.03 -0.08 -0.11 -0.02 0.02 0.08 -0.00 0.01 -0.01 0.02 -0.12 -0.08 -0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.02 0.06 0.02 0.04 -0.02 0.01 -0.02 0.02 0.02 0.03 0.01 0.09 -0.04 -0.02 0.04 -0.03 0.01 0.03 0.03 -0.01 -0.03 -0.01 -0.02 -0.04 -0.00 -0.07 -0.09 -0.02 -0.13 -0.12 -0.08 0.02 0.19 -0.18 0.09 0.17 0.13 -0.20 -0.05 -0.09 -0.16 -0.11 -0.02 0.04 0.08 0.13 -0.04 0.01 -0.04 0.05 0.02 0.05 0.29 0.13 -0.38 0.06 0.44 0.23 -0.20 -0.13 0.01 -0.04 0.05 -0.06 0.01 0.04 0.05 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 -0.03 -0.04 -0.01 -0.00 0.00 -0.07 -0.10 -0.01 0.01 0.06 0.02 -0.00 0.06 -0.02 -0.01 0.00 0.00 0.04 -0.06 -0.03 0.05 0.01 0.02 -0.03 0.03 -0.01 -0.03 0.02 0.08 -0.02 -0.05 0.02 0.01 0.01 0.01 0.02 -0.04 0.08 0.04 0.01 0.01 0.00 0.02 0.01 -0.01 -0.06 -0.03 0.03 0.04 -0.01 -0.02 0.00 -0.03 0.01 -0.02 -0.06 -0.03 0.04 -0.04 -0.04 0.03 -0.05 -0.00 0.06 -0.02 -0.02 -0.04 0.05 0.02 0.10 0.16 -0.06 0.08 -0.02 -0.02 -0.03 -0.01 0.05 -0.10 0.04 -0.04 -0.07 0.16 0.07 -0.06 0.04 0.12 -0.07 -0.02 0.05 0.07 0.01 -0.04 -0.03 -0.05 0.03 0.43 -0.22 -0.21 -0.07 0.32 0.15 -0.39 -0.40 -0.09 0.05 -0.05 -0.06 0.03 -0.08 0.00 -0.08 0.03 0.02 -0.04 0.13 0.03 -0.08 0.01 0.02 0.01 0.02 -0.05 0.02 -0.02 0.01 -0.05 0.03 0.01 -0.05 0.07 0.02 -0.00 -0.00 -0.09 0.02 -0.05 -0.08 0.01 -0.04 0.09 -0.03 0.05 0.04 0.09 -0.03 -0.02 0.04 -0.07 -0.02 -0.01 -0.01 -0.05 -0.03 -0.00 0.05 -0.00 -0.02 -0.01 -0.01 -0.00 0.02 0.02 -0.02 -0.05 -0.03 -0.01 0.03 -0.01 0.02 -0.05 0.03 0.00 0.03 -0.02 0.02 0.06 -0.03 0.04 -0.02 -0.06 0.06 0.03 0.09 -0.02 -0.02 0.18 0.08 -0.07 0.15 -0.17 -0.05 0.05 -0.09 0.02 0.03 -0.09 -0.05 -0.08 0.10 0.08 -0.11 -0.08 0.10 0.04 -0.05 -0.11 -0.05 -0.03 0.06 0.02 0.04 -0.07 0.40 -0.07 -0.23 0.01 0.38 0.24 -0.27 -0.30 0.03 -0.02 0.02 0.13 -0.03 0.06 -0.03 0.15 0.02 -0.02 0.09 -0.14 -0.05 0.15 0.04 -0.02 -0.00 -0.04 0.10 0.01 0.09 0.06 0.06 -0.07 -0.04 0.06 -0.11 -0.06 -0.08 0.09 -0.22 0.02 0.07 0.09 0.06 -0.01 0.30 0.03 -0.08 -0.01 -0.00 -0.05 -0.02 -0.03 0.05 0.03 -0.04 0.07 -0.14 -0.02 -0.04 -0.01 -0.02 0.05 -0.00 -0.01 0.01 0.04 -0.01 0.10 -0.02 0.05 0.01 0.04 -0.06 0.02 -0.14 0.00 0.04 0.00 0.07 -0.06 0.15 -0.01 -0.03 -0.08 0.07 -0.11 -0.04 -0.16 -0.02 0.04 0.00 -0.02 -0.09 0.02 -0.09 -0.03 -0.07 0.09 -0.02 -0.02 0.06 0.04 -0.04 -0.03 -0.03 -0.04 -0.06 -0.03 0.01 0.09 0.02 0.11 0.01 0.11 -0.13 0.01 -0.20 -0.00 0.08 -0.07 0.02 0.08 0.04 0.01 0.03 0.04 0.14 -0.12 0.33 -0.02 -0.05 -0.13 -0.26 -0.09 0.05 -0.15 0.17 0.09 -0.23 -0.08 0.05 0.08 -0.01 0.30 0.04 0.15 -0.01 -0.07 -0.12 -0.02 -0.08 -0.11 -0.00 0.02 0.08 0.06 0.08 0.03 -0.12 -0.05 0.10 -0.08 -0.02 -0.06 0.03 0.10 0.01 -0.00 -0.03 -0.15 -0.00 0.03 0.06 0.08 0.02 0.04 0.04 -0.01 0.06 0.04 -0.05 0.05 0.00 0.06 0.14 -0.03 0.07 0.05 0.01 -0.01 0.02 0.07 -0.00 -0.03 0.03 0.05 0.03 -0.07 0.02 -0.00 -0.01 -0.06 -0.09 0.00 -0.10 -0.14 -0.00 0.18 0.09 -0.04 0.20 -0.09 0.03 -0.19 -0.22 0.26 -0.06 -0.39 -0.21 0.01 0.12 0.08 -0.03 -0.02 0.07 0.19 -0.00 -0.09 0.10 0.07 -0.00 -0.04 0.00 0.09 0.11 -0.10 0.01 -0.04 0.05 0.04 -0.10 -0.13 0.00 0.06 0.02 -0.15 0.01 -0.04 -0.03 -0.11 -0.16 -0.00 -0.09 -0.12 0.01 -0.10 -0.14 -0.00 -0.02 0.09 -0.05 -0.01 0.02 0.00 0.12 0.01 -0.04 0.18 0.05 -0.03 -0.02 0.01 0.04 -0.01 -0.02 -0.18 -0.08 0.03 -0.06 -0.00 -0.01 0.04 0.06 -0.10 -0.03 0.09 0.00 -0.05 -0.04 -0.01 0.07 0.03 -0.12 0.06 -0.07 -0.01 0.04 -0.04 0.03 0.01 -0.00 0.01 -0.05 -0.07 -0.00 0.04 -0.09 -0.04 0.06 0.10 0.07 0.12 -0.10 -0.02 -0.03 -0.11 -0.03 0.02 0.11 -0.01 -0.02 -0.11 0.09 0.05 0.08 -0.06 -0.11 0.06 -0.19 -0.09 0.19 0.01 -0.15 0.13 0.07 0.04 0.01 -0.08 0.06 -0.02 -0.15 0.03 -0.01 -0.02 -0.16 -0.07 -0.00 0.03 -0.10 -0.05 0.08 0.08 0.21 -0.07 0.16 0.18 0.24 0.13 0.08 0.23 -0.10 -0.02 -0.10 -0.11 -0.03 0.00 -0.23 0.01 0.05 -0.10 0.29 0.10 -0.19 0.02 0.05 -0.11 0.02 -0.03 0.18 0.01 -0.05 0.08 0.02 -0.02 0.12 0.06 -0.02 -0.00 -0.03 -0.01 0.11 0.04 0.07 -0.04 -0.05 0.01 -0.01 0.01 0.00 0.01 0.06 0.04 -0.05 -0.12 0.04 -0.03 -0.07 -0.02 -0.03 0.12 -0.04 -0.03 -0.07 -0.01 -0.02 -0.01 0.00 0.09 0.04 0.01 -0.11 -0.04 0.01 -0.02 -0.02 0.00 -0.09 -0.07 -0.10 -0.12 0.02 0.03 -0.08 0.03 0.02 0.06 0.01 -0.01 -0.05 0.06 0.02 0.05 0.06 0.11 0.05 0.09 0.11 -0.26 -0.16 0.29 -0.09 -0.36 -0.16 -0.02 0.13 -0.03 -0.03 0.10 0.00 0.17 0.02 0.06 -0.16 -0.06 0.02 0.04 0.01 -0.00 -0.01 -0.21 0.05 -0.15 -0.11 -0.19 -0.17 -0.13 -0.20 -0.14 0.03 0.04 -0.08 0.08 0.03 -0.10 0.02 0.03 -0.04 0.17 0.05 -0.10 0.02 0.03 -0.09 -0.06 0.01 0.02 -0.01 -0.05 0.01 -0.05 0.06 0.02 0.01 0.02 0.08 -0.04 0.34 0.01 -0.02 -0.09 0.02 0.00 0.17 -0.08 0.05 -0.23 0.01 -0.00 0.00 0.03 -0.04 -0.03 -0.03 0.05 -0.10 0.01 -0.00 0.02 -0.06 0.06 -0.16 0.01 -0.01 0.15 0.04 -0.02 0.06 -0.04 0.07 -0.22 -0.07 0.05 -0.19 0.02 0.00 0.02 0.03 -0.01 0.09 0.02 -0.04 0.17 -0.02 0.01 -0.07 -0.05 -0.03 0.00 0.01 -0.01 0.03 -0.00 0.01 -0.01 0.04 -0.07 -0.01 0.03 -0.06 -0.04 0.01 0.00 0.03 0.01 -0.01 0.02 0.02 -0.03 -0.11 -0.05 0.10 -0.32 -0.10 0.05 -0.25 0.02 0.01 0.01 0.02 0.01 0.03 0.02 -0.00 0.03 0.08 -0.05 0.25 0.08 -0.10 0.43 -0.03 0.01 -0.01 -0.06 0.02 -0.04 -0.10 -0.08 -0.01 -0.05 0.06 -0.14 -0.00 -0.11 -0.01 -0.06 -0.17 -0.03 0.15 0.28 0.02 0.01 -0.01 -0.06 0.01 -0.11 0.04 -0.01 0.04 0.00 -0.11 0.07 0.06 -0.01 0.00 0.04 0.10 -0.01 -0.00 0.04 0.04 -0.01 -0.02 0.04 -0.03 0.02 0.04 0.02 -0.05 0.01 -0.01 0.00 -0.11 -0.01 0.10 0.03 0.01 0.04 0.05 0.02 -0.04 -0.02 -0.06 0.10 0.04 -0.02 0.08 0.03 -0.03 -0.08 0.05 0.03 -0.24 -0.17 0.03 -0.02 -0.05 0.15 -0.07 0.09 0.02 0.23 0.01 -0.14 0.12 0.14 0.12 -0.02 0.01 -0.05 -0.01 0.05 -0.04 -0.03 -0.10 0.01 0.12 0.04 0.03 0.04 0.05 0.04 -0.01 -0.07 -0.00 -0.06 -0.04 -0.10 -0.07 -0.03 -0.12 0.10 0.04 -0.02 0.06 -0.00 -0.07 -0.33 -0.22 0.03 -0.24 0.01 0.07 -0.32 -0.22 0.04 -0.00 0.03 0.03 -0.14 0.16 0.06 -0.02 -0.06 -0.01 0.06 0.10 0.01 0.04 -0.02 0.02 -0.04 0.12 -0.02 0.01 -0.12 -0.02 -0.03 0.03 0.00 -0.02 0.02 -0.05 -0.14 0.05 -0.01 0.06 -0.18 -0.03 0.02 -0.05 0.04 0.10 -0.18 -0.06 0.02 -0.03 0.00 -0.03 0.12 0.02 -0.04 -0.14 -0.04 0.18 -0.00 -0.06 0.05 0.02 0.08 -0.02 0.04 0.01 0.10 0.09 0.01 -0.03 0.02 0.01 -0.08 -0.07 0.01 -0.03 0.06 -0.20 0.04 -0.08 -0.05 -0.28 0.03 0.14 -0.18 -0.10 -0.15 0.03 -0.03 0.07 0.03 -0.05 0.06 -0.01 0.11 0.01 -0.18 -0.19 -0.04 0.33 0.06 -0.11 0.01 0.10 0.00 0.08 0.05 0.13 0.10 0.05 0.15 -0.11 0.11 0.05 0.12 0.18 0.05 -0.12 -0.08 0.01 -0.08 0.00 0.02 -0.12 -0.09 0.01 -0.12 -0.12 -0.02 -0.21 0.17 0.07 0.01 0.00 -0.00 -0.02 -0.05 -0.00 0.06 0.05 0.01 0.13 -0.09 0.02 -0.04 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.06 0.25 -0.01 -0.02 0.03 -0.05 -0.01 -0.04 0.06 -0.05 0.00 -0.07 -0.02 -0.01 0.04 0.01 0.07 0.05 0.02 -0.06 -0.02 0.00 0.00 -0.04 -0.01 -0.06 -0.02 -0.11 -0.06 0.01 0.02 -0.05 0.01 0.02 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.11 0.29 -0.13 0.15 0.02 0.42 0.05 -0.27 0.32 0.20 0.20 -0.04 0.02 -0.08 -0.04 0.06 -0.07 0.14 -0.09 -0.01 -0.13 -0.05 0.01 0.06 -0.01 -0.02 -0.01 -0.11 -0.02 -0.09 -0.05 -0.16 -0.12 -0.05 -0.19 -0.07 0.01 0.02 -0.04 0.05 0.03 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.11 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.06 0.00 -0.00 0.01 -0.01 0.01 -0.06 0.01 -0.01 0.05 0.00 -0.00 0.00 0.01 0.00 0.00 0.05 -0.04 0.21 -0.00 0.00 -0.00 0.05 -0.04 0.22 -0.02 0.01 -0.07 -0.00 -0.00 -0.02 -0.04 0.04 -0.18 -0.04 0.03 -0.18 -0.00 -0.00 -0.01 0.02 -0.02 0.09 0.01 -0.01 0.07 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.04 -0.13 0.12 -0.58 -0.14 0.11 -0.61 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.02 0.07 0.00 -0.01 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.04 -0.02 0.13 0.02 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.03 -0.01 0.03 -0.08 0.06 -0.10 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.09 -0.10 0.11 0.00 0.05 0.23 -0.01 -0.02 0.02 -0.01 -0.00 -0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.02 -0.06 0.03 -0.05 0.01 -0.04 -0.00 0.02 0.03 -0.01 -0.07 -0.00 -0.10 0.02 0.01 -0.02 0.05 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 0.23 0.13 -0.20 0.36 -0.38 0.21 0.16 0.10 0.03 0.13 0.13 0.42 -0.04 -0.05 -0.14 -0.05 -0.01 -0.14 -0.11 0.08 -0.11 0.02 -0.04 -0.00 0.03 0.03 -0.01 -0.06 -0.08 -0.00 -0.13 -0.04 -0.19 -0.10 -0.03 -0.13 -0.01 0.03 -0.03 0.06 0.00 0.03 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.03 -0.00 -0.04 -0.03 0.06 0.02 -0.10 -0.04 0.02 0.01 0.14 0.03 0.03 -0.04 -0.00 0.01 0.06 -0.02 0.28 0.04 -0.05 0.16 0.01 -0.04 0.01 -0.02 0.02 -0.01 0.03 0.05 -0.05 0.08 0.04 -0.00 -0.01 -0.01 0.10 0.14 -0.01 0.20 -0.10 -0.06 0.00 0.05 -0.01 -0.16 0.10 0.07 -0.01 -0.15 -0.04 -0.01 0.00 -0.02 -0.22 -0.16 -0.00 -0.11 -0.15 0.02 -0.06 0.06 0.02 -0.07 -0.12 -0.01 0.04 0.03 -0.06 0.07 -0.08 0.04 -0.03 0.04 0.04 0.02 -0.01 0.06 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.05 0.05 -0.01 -0.05 0.14 0.05 -0.18 -0.22 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.03 -0.02 -0.00 -0.02 -0.14 -0.23 -0.06 -0.08 0.02 0.07 -0.04 -0.09 -0.01 -0.07 -0.15 -0.01 -0.04 -0.09 -0.00 0.52 0.05 -0.07 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.03 -0.01 0.11 -0.01 0.01 -0.02 -0.02 0.03 -0.12 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.03 0.03 -0.15 0.00 -0.00 -0.00 0.03 -0.02 0.11 0.01 0.00 0.01 0.01 0.00 0.03 -0.03 0.02 -0.11 0.03 -0.03 0.11 -0.00 -0.00 -0.01 0.03 -0.04 0.19 -0.04 0.03 -0.19 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.02 0.01 -0.02 0.03 -0.04 0.02 0.01 0.01 0.00 0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.08 0.03 -0.03 0.12 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.09 -0.09 0.43 -0.10 0.09 -0.42 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.15 -0.11 0.61 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 -0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.05 -0.01 0.01 -0.05 0.00 0.00 0.00 -0.01 0.02 -0.07 0.02 -0.01 0.06 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.09 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.13 0.04 -0.03 0.15 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.22 -0.18 0.92 0.03 -0.12 -0.02 0.07 -0.07 -0.03 -0.11 -0.10 0.01 0.18 0.11 -0.04 -0.08 -0.02 -0.00 -0.08 0.06 0.03 0.05 0.13 0.02 -0.02 0.01 0.01 -0.09 0.05 0.07 0.24 0.01 -0.05 0.00 -0.01 -0.00 0.07 -0.15 -0.04 0.05 0.22 0.02 0.00 -0.09 -0.01 -0.01 0.18 0.05 0.04 -0.22 -0.06 -0.00 0.00 -0.00 -0.07 0.10 0.02 -0.23 -0.01 0.06 0.05 0.06 0.00 -0.05 -0.10 -0.01 0.03 0.12 -0.18 0.10 -0.14 0.03 -0.04 0.05 0.04 -0.08 0.07 0.09 0.01 -0.06 -0.03 0.04 0.03 -0.02 -0.14 -0.01 -0.01 -0.18 0.11 0.07 0.24 -0.13 -0.10 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 0.11 -0.04 -0.06 -0.21 0.11 0.09 -0.12 -0.14 -0.00 -0.05 0.07 0.03 -0.12 -0.15 0.01 -0.31 0.03 0.12 0.10 -0.05 -0.04 0.04 -0.02 -0.01 -0.04 -0.06 -0.00 -0.10 0.09 0.02 -0.04 -0.09 0.03 -0.02 0.25 0.05 -0.05 0.04 0.02 0.01 -0.00 -0.01 0.03 -0.05 -0.05 -0.10 -0.03 0.02 0.00 0.02 0.01 0.15 0.07 -0.02 -0.07 0.18 0.05 -0.06 0.02 0.03 -0.16 -0.13 0.02 0.25 -0.05 -0.07 0.01 -0.00 0.01 -0.18 -0.19 -0.00 0.23 -0.02 -0.05 0.03 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 0.10 -0.05 0.07 -0.01 0.14 -0.05 -0.13 0.00 0.09 0.02 0.01 0.03 0.02 -0.00 0.01 0.01 -0.03 -0.08 -0.19 -0.06 -0.10 -0.00 0.17 -0.08 -0.07 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.36 -0.06 0.05 0.28 0.27 -0.00 -0.03 -0.03 0.00 -0.00 0.05 0.01 -0.03 -0.03 0.00 -0.12 0.25 0.08 -0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.03 -0.10 0.01 0.01 0.07 -0.01 -0.00 0.03 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.06 0.04 -0.18 0.04 -0.04 0.12 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.03 0.00 0.01 -0.00 0.02 0.03 -0.03 0.03 -0.05 0.01 -0.02 0.02 0.02 0.04 -0.05 0.00 -0.00 -0.02 -0.01 0.02 0.01 0.01 0.20 -0.12 0.91 0.02 -0.01 0.06 0.02 -0.02 0.06 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.05 0.03 0.00 0.06 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.07 -0.05 -0.02 0.04 -0.08 0.04 0.05 0.11 0.00 -0.00 -0.02 -0.03 -0.09 0.04 0.07 -0.04 -0.05 0.08 -0.05 -0.15 -0.09 -0.05 0.01 0.00 -0.00 0.02 0.03 0.02 0.06 0.04 0.00 0.00 -0.02 -0.01 0.07 0.01 -0.03 -0.06 -0.09 0.26 0.04 -0.06 -0.05 -0.00 0.14 0.05 0.12 -0.12 -0.02 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.00 -0.02 0.01 -0.05 -0.09 -0.09 0.03 0.09 0.01 -0.03 -0.03 -0.01 -0.02 0.04 -0.00 -0.12 0.02 0.16 0.02 -0.14 -0.10 -0.04 0.04 -0.01 -0.03 -0.07 0.04 0.06 0.01 0.60 -0.02 0.19 -0.13 0.12 -0.07 -0.19 -0.03 0.02 -0.03 -0.03 0.03 -0.02 0.00 -0.00 0.03 0.02 -0.02 -0.21 -0.02 0.15 -0.17 0.12 0.15 0.01 0.03 -0.09 -0.03 0.10 0.13 -0.01 0.00 0.08 -0.04 -0.02 -0.02 0.01 0.12 -0.06 -0.02 -0.11 -0.03 0.04 -0.02 0.02 -0.09 0.00 0.03 -0.05 0.01 -0.02 -0.08 0.04 0.14 -0.04 0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.06 -0.02 -0.00 0.00 -0.01 -0.01 -0.05 0.03 0.02 0.11 -0.02 0.21 0.01 -0.03 0.03 -0.00 -0.11 0.01 -0.07 0.09 0.06 -0.00 0.00 -0.01 0.01 -0.04 0.01 0.04 0.00 0.03 0.01 0.11 -0.06 -0.02 -0.06 -0.01 -0.01 -0.03 0.02 -0.01 0.03 0.00 -0.03 0.01 0.04 0.02 -0.06 -0.04 -0.03 0.04 -0.00 -0.02 -0.04 0.04 0.14 -0.07 0.63 -0.04 -0.07 -0.19 -0.19 0.11 -0.16 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.00 -0.01 0.02 -0.13 0.08 -0.23 -0.04 -0.03 -0.25 -0.12 -0.12 -0.00 -0.02 0.17 0.03 -0.12 -0.14 0.01 0.02 -0.02 -0.07 0.03 0.03 -0.07 -0.07 0.03 0.02 0.05 0.02 -0.01 -0.01 0.04 -0.03 -0.03 -0.06 -0.03 -0.01 0.00 -0.03 0.04 -0.05 -0.03 -0.05 0.01 0.00 -0.04 -0.03 -0.02 -0.03 0.02 -0.14 -0.03 0.04 0.03 0.02 -0.04 0.11 0.02 0.00 0.04 0.03 0.03 0.20 0.02 -0.03 0.06 -0.01 0.00 -0.01 0.01 -0.00 0.02 0.00 0.02 -0.03 0.00 -0.01 0.09 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.15 0.23 -0.11 0.09 -0.26 -0.04 0.12 -0.01 -0.19 0.01 0.13 0.14 0.14 -0.28 -0.02 0.18 0.28 -0.14 0.05 -0.08 -0.12 -0.01 -0.02 0.01 -0.07 0.08 -0.37 0.06 -0.03 0.01 0.12 -0.09 0.08 0.01 0.05 -0.14 -0.06 0.07 -0.29 -0.07 0.03 -0.20 0.05 0.03 -0.00 -0.01 -0.11 -0.02 0.05 0.03 -0.01 -0.05 0.01 -0.06 0.02 0.02 -0.01 -0.02 0.01 0.02 0.02 0.01 0.01 -0.01 0.03 -0.06 -0.01 -0.04 -0.00 0.00 -0.00 0.02 0.02 -0.02 -0.02 -0.05 0.01 -0.00 -0.02 -0.03 -0.03 0.04 -0.05 0.20 -0.04 0.03 0.03 -0.05 0.03 -0.19 0.02 0.00 0.04 0.00 0.02 0.04 -0.01 -0.01 -0.07 0.00 -0.00 0.05 0.00 0.00 0.02 0.02 -0.01 0.08 -0.03 0.02 -0.09 -0.01 -0.00 -0.03 -0.00 -0.01 0.00 0.16 0.24 -0.10 0.07 -0.27 -0.07 0.07 0.00 -0.15 0.02 0.08 0.10 0.17 -0.34 -0.01 0.21 0.32 -0.17 0.08 -0.08 0.12 -0.06 0.02 -0.24 0.07 -0.05 0.34 0.07 -0.03 -0.00 0.14 -0.10 0.10 0.01 0.06 -0.17 0.01 -0.01 0.09 -0.00 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.04 -0.01 0.01 0.00 -0.00 0.01 -0.02 0.13 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.00 -0.01 0.01 -0.04 -0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.02 0.11 0.02 -0.02 0.08 0.01 -0.01 -0.00 -0.01 0.00 -0.03 -0.02 0.02 -0.07 -0.00 0.00 0.00 -0.02 0.01 -0.08 -0.00 0.01 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 0.06 0.08 -0.03 0.02 -0.09 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.06 -0.13 -0.00 0.07 0.11 -0.06 0.03 -0.02 0.12 0.09 -0.07 0.39 0.05 -0.05 0.27 0.02 -0.00 -0.01 0.06 -0.04 0.04 0.00 0.03 -0.07 0.11 -0.10 0.52 0.13 -0.11 0.54 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.08 0.03 0.01 -0.06 -0.06 0.02 0.03 0.04 0.01 -0.00 -0.02 0.05 -0.06 -0.06 -0.02 -0.04 -0.01 0.00 -0.01 0.06 -0.04 -0.03 0.04 -0.02 -0.00 -0.02 -0.00 0.01 0.02 -0.03 0.06 0.06 -0.01 -0.04 -0.01 -0.03 -0.03 0.04 0.02 0.05 -0.01 0.02 0.17 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.02 -0.00 -0.03 0.02 -0.03 -0.00 -0.01 -0.03 -0.01 -0.02 -0.00 -0.17 -0.24 0.09 -0.04 0.26 0.12 0.07 0.00 -0.08 -0.03 0.10 0.07 -0.19 0.44 0.00 -0.22 -0.34 0.23 0.00 -0.04 -0.04 -0.02 -0.04 0.02 0.06 -0.02 0.17 -0.07 -0.00 0.07 -0.20 0.12 -0.14 -0.01 -0.09 0.23 0.05 -0.01 0.15 0.01 -0.04 0.16 0.04 0.02 -0.00 -0.01 -0.11 -0.02 0.03 0.01 -0.01 -0.06 -0.01 0.04 -0.07 0.01 -0.08 0.12 -0.05 -0.05 -0.07 -0.02 -0.00 -0.02 -0.07 -0.09 0.02 0.05 -0.05 0.02 -0.04 -0.01 -0.14 0.06 0.04 0.01 0.01 0.01 0.02 0.03 0.03 0.00 0.03 0.06 -0.01 -0.03 0.00 0.02 0.04 -0.03 -0.05 -0.09 -0.01 0.12 -0.05 0.27 -0.01 0.09 0.01 0.04 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 0.03 -0.02 -0.03 -0.00 0.01 0.05 0.03 0.05 0.00 -0.00 0.01 -0.03 0.01 -0.01 -0.01 -0.07 -0.03 0.17 0.00 -0.11 -0.08 0.01 -0.06 0.00 -0.01 -0.01 -0.05 -0.17 0.18 -0.72 0.05 0.13 -0.03 0.02 -0.05 0.09 -0.01 0.02 -0.05 0.03 -0.01 0.02 0.00 0.02 -0.03 0.04 -0.05 0.01 0.05 0.02 0.04 -0.06 -0.02 0.01 0.03 0.22 0.04 -0.05 -0.01 0.02 0.17 -0.04 0.01 -0.05 -0.06 0.00 -0.11 0.06 -0.11 0.00 0.03 -0.19 0.04 0.04 -0.04 0.04 0.04 -0.02 -0.03 0.08 -0.02 0.03 0.01 -0.24 0.01 0.05 -0.00 0.04 0.06 0.05 0.01 -0.04 0.03 -0.03 -0.06 0.00 -0.03 0.01 -0.01 0.04 0.05 0.12 0.06 -0.08 -0.01 -0.01 -0.10 -0.02 -0.04 0.05 0.02 -0.03 -0.00 -0.03 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.16 -0.13 0.61 -0.02 -0.03 -0.01 -0.01 0.05 -0.05 -0.02 0.01 -0.06 -0.12 -0.03 0.32 -0.01 -0.18 -0.17 0.02 -0.13 0.01 0.02 -0.00 -0.05 -0.07 0.08 0.01 -0.07 -0.12 -0.05 -0.06 0.03 0.08 -0.04 0.08 -0.14 0.06 0.00 0.06 0.02 0.05 -0.04 -0.08 0.03 0.04 0.01 -0.04 0.03 0.00 -0.09 0.00 -0.01 -0.16 0.04 0.08 0.10 0.02 -0.06 0.06 0.10 0.08 0.07 0.01 0.07 -0.03 -0.06 -0.06 0.01 -0.04 -0.05 -0.03 0.01 -0.06 -0.06 0.02 0.02 -0.09 -0.04 -0.10 0.04 -0.04 -0.02 -0.07 -0.00 -0.06 -0.09 -0.08 -0.01 0.04 0.00 0.04 0.10 -0.00 0.03 -0.02 -0.01 -0.01 -0.09 0.03 -0.09 0.11 -0.03 0.01 0.12 0.02 0.05 -0.07 -0.02 0.04 0.01 0.05 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.02 -0.02 0.18 0.02 0.04 -0.00 0.02 -0.06 0.07 0.04 -0.03 0.09 0.16 0.05 -0.49 0.03 0.26 0.25 -0.03 0.18 -0.02 -0.01 0.02 0.08 0.17 -0.16 0.31 0.08 0.15 0.02 0.09 -0.05 -0.04 0.07 -0.12 0.22 -0.09 -0.00 -0.09 -0.04 -0.07 0.05 0.10 -0.04 -0.02 -0.00 0.04 0.01 -0.05 -0.04 0.01 0.03 0.16 0.04 -0.03 0.01 0.02 0.08 -0.09 -0.04 0.05 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.08 0.02 0.02 -0.08 -0.02 -0.00 -0.00 -0.06 -0.01 0.03 -0.00 -0.01 0.12 0.04 0.00 0.09 0.01 0.01 -0.02 0.02 0.01 -0.05 -0.09 0.03 0.01 -0.04 -0.01 0.02 -0.00 -0.00 -0.11 0.07 0.04 0.01 0.05 0.01 0.04 -0.05 -0.02 -0.07 -0.00 -0.04 0.02 0.03 -0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.03 -0.18 0.25 -0.12 0.30 -0.07 0.07 -0.13 0.26 -0.10 -0.03 -0.22 0.18 -0.20 0.19 -0.05 -0.00 -0.22 0.00 -0.06 0.13 0.05 0.07 0.01 0.09 -0.03 -0.03 0.01 0.11 -0.31 0.25 -0.09 0.23 0.01 0.14 -0.28 0.07 -0.01 -0.01 -0.00 0.03 0.01 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.00 -0.08 -0.07 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.02 -0.04 0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.05 -0.00 0.02 0.00 0.01 -0.01 0.06 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.02 0.09 -0.02 0.02 -0.11 0.00 0.01 0.02 0.01 -0.01 0.06 -0.01 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.06 -0.02 0.02 0.01 -0.05 0.03 -0.03 -0.00 -0.01 -0.03 0.02 -0.00 0.01 -0.03 0.02 -0.07 -0.03 0.04 -0.01 -0.13 0.10 -0.53 0.14 -0.12 0.62 0.07 -0.06 0.07 0.02 -0.05 0.00 -0.04 0.00 -0.09 -0.08 0.07 -0.35 0.05 -0.04 0.22 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.03 0.04 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.11 0.01 -0.00 -0.02 -0.01 -0.02 -0.00 0.00 -0.07 0.17 -0.03 0.01 -0.00 0.08 -0.01 0.01 -0.02 0.00 -0.10 -0.02 0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 0.03 -0.02 0.00 0.01 0.03 -0.01 0.01 -0.04 -0.01 -0.04 -0.06 -0.01 -0.01 0.02 0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.32 -0.24 0.07 -0.07 -0.05 0.20 -0.12 0.11 0.00 0.06 0.12 -0.10 0.01 -0.05 0.11 -0.10 0.28 0.12 -0.16 0.04 -0.02 0.06 -0.18 0.04 -0.04 0.21 -0.27 0.25 -0.27 -0.09 0.19 -0.00 0.16 -0.01 0.37 -0.03 0.01 -0.12 0.03 -0.01 0.07 -0.01 0.01 0.00 0.01 0.04 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.02 0.02 0.03 -0.00 0.04 -0.06 -0.02 -0.03 0.02 0.01 -0.02 -0.03 0.00 -0.03 -0.03 0.00 0.16 0.21 0.00 -0.11 -0.01 0.02 0.03 0.02 -0.01 -0.00 -0.01 0.01 0.05 -0.11 -0.03 -0.00 -0.02 0.00 0.06 0.05 -0.00 -0.05 -0.02 0.01 -0.02 0.03 0.00 0.07 -0.22 -0.06 -0.03 -0.07 -0.01 -0.02 -0.00 -0.01 0.08 0.12 0.01 -0.22 0.02 0.05 -0.04 -0.03 0.00 0.04 0.08 0.01 -0.02 -0.04 0.04 -0.01 0.09 0.01 0.06 -0.03 -0.01 -0.04 0.06 0.02 0.05 -0.01 0.07 -0.02 -0.02 -0.03 0.01 -0.05 0.04 -0.19 -0.33 -0.03 0.05 -0.04 -0.01 -0.01 0.04 -0.09 0.06 -0.01 0.07 0.01 0.04 -0.05 0.08 0.12 -0.00 -0.24 -0.11 0.03 -0.01 0.04 0.01 0.04 0.13 0.02 -0.01 0.04 0.01 0.58 0.27 -0.10 0.02 0.03 0.00 -0.03 0.00 0.01 0.04 -0.04 -0.02 0.14 0.01 -0.03 -0.01 -0.08 -0.01 0.02 -0.03 -0.01 -0.09 0.05 0.03 0.05 0.01 -0.06 -0.11 0.02 0.07 0.06 -0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.04 0.00 -0.02 -0.02 0.00 0.00 -0.05 0.09 0.03 -0.05 0.00 0.03 -0.07 -0.08 0.00 0.04 -0.01 -0.01 0.01 -0.04 -0.01 -0.00 0.02 0.00 -0.22 -0.23 -0.07 0.04 0.30 0.16 0.06 0.06 -0.13 -0.10 0.21 0.22 0.19 0.12 0.27 -0.15 -0.09 -0.19 0.05 -0.11 0.05 -0.01 0.00 0.00 -0.14 0.06 0.04 0.11 0.01 -0.15 0.24 -0.13 0.24 -0.03 0.12 -0.29 -0.10 -0.05 0.01 0.03 -0.01 -0.01 0.04 0.04 0.00 -0.00 -0.07 -0.01 0.04 0.04 -0.01 0.13 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.10 -0.02 0.02 -0.09 0.00 -0.00 -0.00 0.01 -0.01 0.05 0.02 -0.02 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.13 -0.11 0.57 0.11 -0.09 0.49 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.06 -0.29 -0.11 0.09 -0.49 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.10 0.17 0.06 0.12 -0.18 -0.06 -0.01 -0.03 -0.00 -0.04 0.03 0.02 0.09 -0.06 -0.03 -0.18 0.25 0.09 0.00 0.00 0.06 0.06 -0.04 -0.07 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 0.02 0.01 -0.00 0.01 0.02 0.00 -0.07 0.04 0.02 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.04 0.01 0.01 -0.00 -0.04 -0.00 0.01 0.18 0.01 -0.04 -0.09 -0.17 -0.01 0.20 0.14 0.18 -0.01 -0.14 -0.07 0.01 -0.05 0.00 0.02 -0.06 -0.13 -0.08 -0.11 -0.13 0.13 0.06 0.15 -0.05 0.04 -0.00 0.00 -0.02 -0.03 -0.01 0.00 -0.02 -0.13 0.06 -0.02 -0.13 0.11 -0.12 0.05 -0.05 0.20 0.03 -0.01 0.00 -0.04 -0.03 0.02 0.10 -0.03 -0.02 -0.09 -0.43 -0.06 0.09 -0.02 -0.03 0.35 -0.04 -0.09 0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.08 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 -0.05 -0.00 -0.08 0.08 0.06 0.10 -0.01 0.00 0.00 -0.04 0.01 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 0.05 0.09 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.17 -0.06 -0.25 -0.20 -0.05 -0.28 0.07 -0.12 0.41 -0.06 -0.08 -0.14 -0.16 -0.04 -0.23 -0.12 -0.01 -0.20 0.02 -0.10 0.04 0.02 0.00 -0.00 0.01 0.00 -0.00 0.21 -0.26 0.42 -0.07 -0.10 -0.14 -0.13 -0.09 -0.09 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 0.05 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.06 -0.01 0.00 -0.04 -0.00 -0.00 0.00 -0.02 0.02 -0.10 0.02 -0.02 0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 0.07 -0.37 0.05 -0.05 0.25 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.14 -0.12 0.62 -0.13 0.11 -0.56 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 -0.03 -0.12 -0.02 0.01 0.01 0.00 0.12 0.09 -0.01 -0.09 -0.02 0.02 0.03 -0.04 -0.01 -0.04 -0.02 0.01 0.06 -0.05 0.12 0.03 0.06 -0.10 0.09 0.00 -0.02 -0.01 -0.04 0.07 -0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.05 0.03 0.01 0.01 -0.01 0.00 -0.04 0.10 0.03 0.02 0.03 -0.07 -0.08 -0.10 -0.01 -0.00 0.01 0.01 -0.06 -0.06 0.00 0.04 0.14 0.02 0.23 0.05 0.31 -0.10 -0.16 -0.14 -0.09 -0.03 0.14 -0.20 0.03 -0.36 -0.13 -0.23 -0.20 0.13 0.07 0.12 -0.12 -0.02 0.06 0.04 0.01 -0.03 -0.03 0.11 0.05 -0.08 -0.02 0.11 -0.23 0.10 -0.28 -0.05 -0.09 0.11 -0.07 -0.11 0.05 -0.01 0.04 -0.04 0.02 0.09 0.02 0.04 0.08 0.01 0.02 0.09 0.00 0.07 -0.04 -0.02 0.02 0.02 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.03 -0.03 0.05 -0.02 0.01 -0.03 -0.01 0.03 -0.03 0.07 -0.02 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.10 0.04 0.03 -0.05 -0.09 -0.01 -0.01 0.05 -0.05 0.06 0.15 0.02 0.15 -0.06 -0.05 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.00 -0.05 -0.04 -0.06 -0.03 0.00 0.05 -0.12 0.07 -0.10 0.01 -0.06 0.02 0.04 -0.01 0.06 0.02 -0.07 0.01 -0.52 -0.13 0.09 -0.50 -0.29 0.05 0.01 -0.04 0.06 -0.09 0.01 -0.15 -0.08 -0.01 -0.09 -0.07 0.27 0.07 0.14 -0.23 -0.07 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.06 0.02 -0.01 0.00 0.03 0.00 0.04 0.08 0.01 -0.02 0.01 0.01 -0.03 -0.04 0.00 0.04 -0.08 -0.02 -0.03 0.03 0.01 0.01 -0.03 -0.01 -0.03 -0.06 -0.00 -0.06 0.07 -0.00 -0.03 0.01 0.01 0.12 -0.04 0.20 0.01 0.01 0.00 -0.03 -0.03 0.00 0.04 -0.00 -0.01 0.05 -0.02 -0.01 0.04 0.02 -0.00 -0.06 0.13 -0.14 -0.01 -0.05 -0.01 -0.07 0.03 0.02 0.01 0.02 0.00 -0.02 -0.09 -0.01 -0.17 -0.12 -0.21 -0.11 -0.12 -0.14 -0.04 0.02 0.07 -0.13 0.06 -0.09 0.13 -0.02 0.23 0.12 -0.04 0.21 0.09 -0.11 -0.03 0.28 0.08 -0.05 0.27 0.12 -0.04 0.03 -0.07 0.06 -0.18 0.02 -0.32 -0.22 0.03 -0.32 0.05 -0.11 -0.03 -0.07 0.12 0.04 -0.03 -0.06 -0.02 -0.01 0.02 0.01 -0.02 -0.07 0.01 -0.03 0.03 0.01 0.02 0.07 0.00 0.09 0.16 0.01 -0.04 0.04 0.02 0.03 -0.08 -0.02 -0.02 -0.08 -0.01 -0.05 0.07 0.02 0.01 -0.09 -0.02 0.11 0.04 0.12 -0.09 0.10 -0.05 0.05 -0.03 -0.02 -0.12 -0.04 -0.11 -0.00 0.02 0.00 -0.07 -0.07 0.00 0.06 0.00 -0.02 0.01 0.02 0.00 0.00 0.04 0.01 0.06 -0.05 0.07 -0.02 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.03 0.01 -0.02 -0.16 -0.03 0.22 0.06 0.35 0.07 0.11 0.13 -0.03 0.03 0.00 -0.30 0.24 -0.17 -0.22 -0.19 -0.34 -0.12 -0.01 -0.22 -0.01 -0.10 0.04 0.04 0.03 -0.01 0.05 0.06 0.00 0.00 -0.04 0.10 0.01 -0.01 0.04 0.06 -0.08 0.19 0.01 -0.06 -0.01 -0.01 0.02 0.00 -0.07 -0.12 -0.04 -0.01 0.09 0.02 -0.06 -0.13 0.02 0.05 0.08 0.00 0.02 -0.00 -0.01 0.08 0.12 0.00 -0.03 0.04 0.02 0.05 -0.03 -0.02 -0.12 0.10 0.03 0.01 0.05 0.01 -0.01 -0.10 -0.02 -0.06 -0.04 -0.13 0.14 -0.14 0.06 0.18 -0.07 -0.05 0.03 0.07 0.04 -0.00 -0.04 -0.01 -0.07 -0.02 0.01 -0.08 0.04 0.03 -0.04 0.08 0.02 -0.05 0.12 0.03 -0.01 -0.02 -0.03 -0.04 -0.06 -0.00 0.04 -0.04 -0.02 -0.03 -0.01 0.01 0.00 -0.11 -0.02 -0.06 -0.08 -0.05 -0.18 -0.05 -0.27 0.12 -0.12 0.05 0.19 -0.15 0.12 0.12 0.08 0.14 0.14 0.14 0.15 -0.21 0.14 0.05 -0.33 -0.05 0.07 -0.04 0.13 0.04 -0.07 0.08 -0.10 -0.01 0.07 0.02 0.06 0.02 0.08 0.08 -0.16 -0.05 0.01 -0.21 -0.04 -0.07 -0.09 -0.03 0.01 0.14 0.02 -0.06 -0.10 0.03 0.23 0.08 -0.04 0.00 -0.02 -0.00 0.06 0.08 0.00 -0.00 0.02 0.01 0.05 0.15 0.01 -0.03 0.00 0.00 0.00 -0.07 -0.01 -0.02 -0.03 -0.00 -0.01 -0.04 -0.02 0.03 -0.00 0.02 -0.01 0.07 0.02 0.00 0.05 -0.00 -0.02 0.03 0.01 -0.03 -0.05 -0.00 0.01 -0.02 -0.01 0.07 -0.09 -0.03 -0.01 -0.12 -0.02 -0.00 -0.03 -0.00 -0.04 0.03 0.01 0.01 0.07 0.01 -0.06 -0.06 0.00 0.00 -0.06 -0.01 -0.01 -0.05 0.00 -0.04 -0.03 -0.05 -0.06 0.03 0.04 0.02 -0.05 -0.02 0.04 0.05 0.04 0.05 0.08 0.05 -0.12 0.03 0.03 0.28 -0.01 -0.06 -0.36 -0.28 0.03 -0.06 0.06 -0.09 0.03 0.04 0.07 0.07 0.02 0.08 -0.30 0.22 0.11 0.08 0.55 0.09 -0.02 -0.02 -0.02 0.01 0.09 0.02 -0.01 -0.03 0.02 0.16 -0.07 -0.05 0.00 0.03 0.00 -0.03 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.01 0.01 -0.05 -0.04 -0.02 0.02 0.01 0.01 0.02 0.00 0.04 -0.13 -0.08 -0.03 0.06 0.10 -0.03 -0.00 0.01 -0.05 0.15 0.03 0.00 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.09 -0.03 0.01 0.01 0.00 -0.01 -0.00 0.00 0.03 0.03 -0.00 -0.00 0.03 0.01 0.04 -0.24 0.25 -0.26 0.05 -0.28 -0.12 0.12 0.09 -0.19 0.10 -0.04 0.08 -0.06 0.03 0.22 0.36 0.12 0.04 -0.07 -0.03 0.08 0.03 -0.01 0.04 0.01 -0.01 -0.21 0.17 -0.18 -0.03 0.18 0.08 0.20 -0.02 0.35 0.00 0.02 0.00 -0.01 -0.04 -0.00 0.01 0.01 0.01 -0.01 -0.05 -0.01 0.01 0.02 -0.01 -0.13 0.01 0.03 0.01 -0.02 -0.00 0.04 0.04 -0.00 0.00 0.01 0.00 -0.04 0.16 0.04 0.04 -0.07 -0.02 0.06 -0.06 -0.03 -0.02 0.00 0.00 -0.03 -0.07 0.05 0.00 0.10 -0.02 -0.06 0.03 0.02 0.03 0.07 -0.03 0.00 -0.04 -0.01 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.07 0.01 0.02 0.03 0.03 -0.00 -0.03 -0.05 0.01 0.05 -0.01 -0.01 -0.01 -0.04 -0.00 -0.06 -0.07 0.00 0.00 -0.03 -0.01 -0.02 -0.01 -0.10 0.06 -0.11 0.12 -0.19 0.11 0.11 -0.00 -0.09 -0.16 0.04 0.15 0.04 -0.00 0.02 0.04 -0.01 -0.06 -0.00 -0.35 -0.10 0.06 0.43 0.20 -0.06 -0.04 0.07 -0.16 0.10 0.01 0.17 0.09 0.06 0.04 0.23 -0.14 -0.08 -0.06 -0.38 -0.06 0.00 0.01 -0.01 0.00 0.06 0.01 0.01 0.00 0.01 0.21 -0.05 -0.06 -0.02 -0.04 0.00 0.02 0.02 -0.00 0.01 0.01 0.00 -0.01 0.11 0.02 0.03 0.07 -0.02 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.10 0.08 -0.10 -0.08 -0.09 0.08 -0.05 0.04 0.02 -0.09 -0.07 0.07 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.05 -0.04 -0.02 -0.03 -0.01 0.00 0.02 -0.01 -0.01 0.07 0.05 -0.03 0.03 -0.00 -0.01 -0.01 -0.01 0.00 -0.05 -0.05 0.00 -0.00 -0.02 -0.00 0.04 -0.09 0.25 -0.12 0.29 -0.17 0.12 -0.01 -0.23 -0.07 0.20 0.29 -0.03 -0.33 -0.05 0.07 0.12 -0.06 0.07 0.07 -0.02 -0.17 -0.07 0.03 0.21 0.07 -0.03 -0.03 -0.07 0.23 -0.20 0.07 -0.29 -0.09 -0.14 0.09 0.10 -0.05 -0.03 -0.02 -0.11 -0.02 0.01 0.02 -0.01 0.00 0.03 0.00 0.02 0.01 0.01 0.08 -0.04 -0.03 0.00 0.00 -0.00 -0.01 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.66 -0.07 -0.07 0.06 -0.30 -0.15 -0.59 -0.26 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.02 -0.01 0.05 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.36 -0.15 0.05 -0.29 -0.10 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.49 -0.40 -0.19 0.05 0.53 0.09 0.02 0.01 0.00 -0.01 -0.03 -0.00 0.02 0.01 -0.00 -0.11 -0.02 0.02 -0.00 -0.01 -0.00 -0.07 0.04 0.02 0.04 -0.03 -0.02 0.03 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.04 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.06 0.06 -0.00 0.05 -0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.01 -0.04 -0.02 0.01 0.12 -0.03 -0.03 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.04 -0.01 -0.01 -0.07 -0.06 0.00 -0.06 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.06 -0.15 -0.02 -0.34 -0.18 -0.06 0.12 0.59 0.09 -0.29 -0.22 0.13 -0.47 -0.06 0.10 -0.01 -0.03 0.00 -0.09 -0.01 0.02 0.00 0.00 -0.00 -0.06 0.00 0.01 0.06 -0.01 -0.02 0.02 0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.03 0.03 0.01 0.03 -0.04 -0.01 -0.02 -0.00 0.01 -0.08 -0.11 -0.00 -0.05 0.07 0.02 -0.02 0.01 0.01 0.01 0.05 0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.05 0.02 -0.01 0.07 0.03 -0.01 0.09 0.00 -0.02 -0.01 -0.02 0.00 0.02 0.05 0.04 -0.05 0.06 -0.02 0.02 -0.02 0.02 0.01 -0.04 0.01 0.01 0.03 -0.01 0.14 -0.04 -0.05 0.14 0.11 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.02 -0.02 0.02 -0.02 0.00 -0.02 0.03 0.02 -0.03 -0.01 0.09 0.26 0.03 -0.27 -0.17 -0.03 0.09 0.37 0.05 -0.24 -0.19 0.08 0.64 0.07 -0.14 -0.03 -0.09 0.00 0.08 0.04 -0.01 0.01 0.01 -0.00 -0.06 -0.03 0.01 0.12 0.00 -0.03 0.09 0.01 -0.02 -0.04 -0.00 0.01 0.01 -0.00 -0.00 -0.03 0.07 0.00 0.06 -0.05 -0.02 -0.03 -0.00 0.01 0.06 -0.06 -0.02 0.02 0.10 0.01 -0.13 0.06 0.04 0.01 0.03 0.00 -0.03 0.05 0.02 0.01 -0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.12 -0.09 0.01 -0.04 -0.03 0.00 -0.01 -0.02 -0.01 0.04 0.07 0.08 -0.09 0.10 -0.01 0.10 -0.09 0.02 0.02 -0.05 0.02 0.01 0.04 -0.02 0.53 -0.13 -0.16 0.26 0.14 -0.03 -0.41 -0.11 0.07 -0.02 0.00 0.03 -0.02 0.02 -0.03 0.00 -0.03 0.04 -0.10 0.05 0.03 -0.02 -0.09 -0.01 0.13 0.10 -0.00 -0.03 -0.08 -0.01 0.13 0.11 -0.02 -0.33 -0.03 0.07 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.02 0.03 -0.04 0.01 0.01 -0.00 -0.09 0.01 0.05 0.01 0.03 0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.08 -0.01 -0.05 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.04 0.03 -0.00 -0.00 0.00 0.00 -0.23 -0.11 -0.31 0.27 0.16 0.40 -0.08 0.04 0.03 0.25 -0.22 0.01 0.20 -0.14 0.27 -0.10 0.12 -0.28 -0.10 -0.01 0.04 -0.09 -0.05 0.01 0.01 0.00 -0.00 -0.14 0.02 0.11 -0.14 0.15 -0.16 0.03 -0.13 0.22 -0.03 0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.02 0.01 -0.01 -0.04 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.09 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.12 0.01 0.03 -0.08 -0.02 0.02 0.10 0.02 -0.02 0.02 0.06 0.01 0.00 0.00 0.02 0.02 -0.05 -0.01 -0.00 -0.06 -0.01 -0.01 0.01 0.02 0.06 -0.11 -0.03 -0.02 0.06 0.01 0.17 -0.09 -0.05 -0.05 0.04 0.02 -0.03 0.03 0.01 0.02 -0.01 -0.01 0.02 0.00 -0.00 0.00 0.04 0.01 -0.05 -0.05 0.00 0.01 -0.00 -0.00 -0.12 -0.05 -0.15 0.04 -0.01 0.05 0.05 -0.07 0.00 -0.12 0.10 -0.04 0.03 -0.03 0.04 -0.06 0.01 -0.11 -0.50 0.10 0.15 0.44 0.25 -0.05 -0.36 -0.10 0.06 -0.05 0.02 0.00 -0.03 0.05 -0.03 0.02 -0.03 0.05 0.07 -0.04 -0.02 -0.02 -0.14 -0.02 -0.01 0.03 -0.01 0.02 0.09 0.01 -0.00 0.02 0.03 -0.18 -0.00 0.04 -0.00 -0.01 0.00 0.04 0.02 -0.00 0.04 -0.02 -0.01 0.19 -0.11 -0.06 -0.04 0.04 0.02 -0.04 0.13 0.03 0.05 0.11 0.01 0.00 -0.01 0.03 0.03 -0.01 -0.04 -0.15 0.04 0.04 -0.02 0.03 0.02 -0.09 -0.12 0.00 0.07 -0.02 -0.02 -0.06 0.05 0.02 -0.11 -0.01 0.02 -0.08 -0.08 0.00 0.02 -0.02 -0.02 0.10 -0.00 -0.02 0.07 0.07 -0.00 -0.16 -0.14 0.01 0.00 -0.02 -0.01 -0.17 -0.07 -0.23 0.06 -0.03 0.08 0.18 -0.16 0.08 0.00 0.01 -0.05 0.07 -0.02 0.09 -0.10 0.02 -0.17 0.17 -0.02 -0.02 0.25 0.15 -0.03 0.40 0.11 -0.07 -0.07 0.03 0.00 -0.04 0.07 -0.02 0.04 -0.04 0.09 0.22 -0.09 -0.07 0.10 0.23 0.02 0.04 0.09 -0.03 0.01 0.15 0.02 0.06 0.08 0.04 0.15 0.16 -0.01 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.01 -0.03 -0.05 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 0.00 -0.08 0.03 0.03 0.04 -0.04 -0.01 0.01 -0.01 -0.06 -0.04 0.00 -0.03 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.03 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.05 0.01 0.02 0.01 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.33 0.17 0.42 0.10 0.11 0.15 -0.39 0.30 -0.06 0.26 -0.25 0.09 0.11 0.06 0.18 0.14 -0.00 0.20 -0.21 -0.02 0.02 0.13 0.07 -0.02 -0.02 -0.01 0.00 0.08 -0.06 0.10 0.00 -0.08 -0.07 -0.08 -0.03 -0.06 0.09 -0.05 -0.03 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 0.06 -0.00 0.01 -0.00 -0.00 0.05 -0.03 -0.02 -0.15 -0.06 0.03 -0.02 -0.03 -0.00 -0.03 0.02 0.01 0.09 0.15 0.01 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.14 0.02 -0.03 -0.02 -0.02 -0.02 -0.08 0.04 0.02 0.04 -0.03 -0.02 0.03 -0.05 -0.01 0.11 0.03 -0.02 -0.03 -0.01 0.00 0.01 0.02 0.00 -0.04 -0.04 0.00 0.02 -0.05 -0.01 -0.14 -0.11 0.01 0.01 -0.01 -0.01 0.10 0.06 0.12 0.07 0.03 0.11 -0.13 0.10 -0.00 0.00 -0.02 -0.02 0.09 0.04 0.13 0.05 0.01 0.07 0.01 -0.04 -0.01 -0.46 -0.21 0.06 0.32 0.14 -0.05 0.02 -0.02 0.05 -0.00 -0.02 -0.04 -0.03 -0.03 0.00 -0.38 0.21 0.13 0.07 0.29 0.04 0.02 0.10 -0.03 0.02 0.17 0.03 0.04 0.08 0.05 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.06 -0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.04 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.20 0.18 0.22 -0.14 -0.19 -0.19 0.09 -0.08 0.06 -0.16 0.15 -0.04 0.38 0.21 0.52 -0.26 -0.15 -0.33 0.08 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.07 -0.05 0.05 -0.09 0.02 -0.07 0.13 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.04 0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.06 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.04 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.25 0.06 0.36 0.38 -0.31 0.20 -0.24 0.18 -0.15 0.11 0.04 0.17 0.31 0.16 0.41 0.10 0.02 -0.02 0.04 0.01 -0.01 -0.05 -0.02 0.01 0.06 -0.07 0.12 0.07 -0.08 0.01 -0.06 -0.03 0.02 0.04 -0.03 -0.01 -0.01 -0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.04 0.01 -0.01 -0.02 -0.00 0.00 -0.13 -0.05 0.02 0.10 0.09 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.06 -0.17 -0.02 0.01 0.00 0.01 -0.03 0.12 0.03 -0.02 0.01 0.01 -0.01 0.01 0.00 0.06 0.01 -0.01 0.18 0.07 -0.03 0.00 -0.01 0.00 -0.11 0.12 0.05 -0.04 -0.10 -0.01 -0.08 -0.09 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.02 -0.03 0.00 -0.05 -0.11 0.08 -0.04 0.07 -0.05 0.03 -0.03 -0.02 -0.04 -0.05 -0.02 -0.07 0.04 -0.02 -0.01 0.24 0.09 -0.04 -0.35 -0.16 0.05 -0.01 0.02 -0.02 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.41 -0.28 -0.15 -0.06 -0.22 -0.03 0.03 0.08 -0.02 0.01 0.11 0.02 0.04 0.07 0.03 0.44 0.01 -0.11 -0.00 0.02 0.00 0.02 0.02 -0.00 -0.01 0.02 0.01 0.08 -0.11 -0.04 -0.02 -0.00 0.01 0.18 -0.07 -0.05 -0.05 -0.10 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.13 -0.05 0.02 0.01 0.01 0.02 -0.14 0.05 0.04 -0.04 0.27 0.06 0.04 0.00 -0.01 0.10 0.04 -0.01 0.03 0.02 -0.00 -0.01 -0.00 -0.01 -0.03 0.08 0.02 -0.00 -0.19 -0.04 -0.02 -0.00 0.01 -0.01 -0.01 0.00 0.03 -0.01 0.07 0.03 -0.00 0.03 0.17 -0.16 0.08 0.06 -0.03 0.05 -0.04 -0.01 -0.06 -0.03 -0.01 -0.05 -0.30 0.07 0.09 -0.19 -0.08 0.03 0.27 0.12 -0.04 0.00 -0.01 -0.00 0.01 0.01 0.02 0.02 0.02 0.01 -0.01 0.08 0.02 0.11 0.57 0.08 0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 -0.26 -0.11 0.04 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 0.01 0.00 0.06 -0.01 0.03 -0.11 0.06 -0.07 0.01 0.00 -0.00 -0.01 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.03 -0.04 0.04 -0.22 -0.03 -0.28 0.26 -0.33 0.27 0.55 -0.30 0.38 0.06 0.05 0.08 0.08 0.04 0.11 -0.06 0.01 0.02 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.05 -0.05 0.04 0.06 -0.04 0.04 0.01 -0.00 0.07 -0.01 -0.00 0.00 -0.01 -0.04 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.08 -0.04 -0.11 -0.03 0.05 -0.00 0.01 0.01 -0.00 0.07 0.03 0.10 0.02 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.25 0.08 0.40 0.23 0.06 0.30 0.29 -0.24 0.21 0.08 -0.06 0.03 -0.21 -0.08 -0.28 -0.25 -0.11 -0.37 0.04 0.00 0.01 0.01 -0.00 -0.00 -0.03 -0.02 0.00 -0.04 0.03 -0.07 -0.06 0.11 0.02 0.08 0.07 -0.05 -0.01 0.00 0.00 -0.02 -0.07 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.02 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.04 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.02 -0.00 0.03 0.01 -0.05 0.06 -0.05 -0.03 0.01 -0.02 -0.05 -0.04 -0.07 -0.06 -0.04 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.15 -0.39 0.37 0.44 -0.07 0.35 0.12 0.00 0.55 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 0.02 -0.22 -0.04 -0.02 -0.00 0.00 -0.09 -0.19 -0.02 0.09 -0.01 -0.02 0.01 0.01 0.02 0.02 -0.02 0.00 0.05 0.19 0.02 -0.01 -0.00 -0.01 0.15 0.13 -0.01 -0.15 0.30 0.09 -0.00 0.01 0.00 -0.10 -0.08 0.01 0.01 -0.05 -0.01 0.00 0.01 -0.00 0.11 -0.11 -0.05 -0.06 0.15 0.04 -0.02 -0.09 -0.01 0.00 -0.01 -0.00 -0.05 -0.01 -0.09 -0.03 -0.01 -0.04 -0.07 0.07 -0.07 -0.03 -0.00 -0.03 0.02 0.00 0.03 0.03 0.02 0.05 -0.06 -0.01 0.01 -0.11 -0.09 0.00 -0.10 -0.09 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.20 0.11 0.07 -0.14 -0.37 -0.04 0.02 0.05 -0.02 0.00 0.07 0.01 0.03 0.04 0.02 0.51 -0.14 -0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.31 0.36 -0.32 -0.30 0.50 0.07 0.08 -0.02 -0.05 -0.03 -0.05 -0.06 0.18 -0.31 -0.03 -0.18 -0.22 0.22 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.04 0.04 -0.07 0.13 0.01 0.08 0.10 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.06 0.01 -0.05 -0.08 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.06 0.01 -0.05 -0.02 -0.05 -0.05 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.05 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.29 0.28 -0.05 -0.06 0.68 0.01 0.46 0.34 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.05 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.47 0.28 -0.04 0.16 -0.04 0.69 -0.38 -0.11 0.18 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.03 -0.06 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.04 0.02 0.06 -0.04 0.03 -0.45 -0.08 0.45 0.07 0.50 0.38 0.07 -0.13 -0.02 -0.06 -0.08 0.11 0.06 -0.02 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.08 0.10 -0.07 0.20 0.06 0.12 0.14 -0.10 0.00 0.01 0.00 0.01 0.02 0.00 0.06 0.03 -0.00 0.00 0.07 0.04 0.03 0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.02 0.02 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.18 -0.20 0.18 0.16 -0.28 -0.06 0.15 0.05 -0.18 -0.01 -0.21 -0.14 0.19 -0.24 0.03 -0.12 -0.17 0.22 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.16 -0.20 0.14 -0.19 0.36 0.04 0.30 0.33 -0.14 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.03 -0.05 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.42 0.51 -0.23 -0.00 -0.19 -0.11 -0.14 0.40 0.53 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.00 0.04 0.03 -0.04 -0.01 0.04 -0.00 0.05 0.03 -0.01 0.01 0.03 -0.00 0.05 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.57 -0.11 -0.39 -0.21 -0.30 -0.37 0.28 0.21 0.33 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.03 0.02 0.00 0.00 0.00 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.15 -0.09 -0.05 0.00 -0.00 -0.00 0.03 0.19 0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.17 -0.07 0.02 -0.14 -0.07 0.02 0.00 -0.00 -0.00 0.02 0.09 0.01 0.06 -0.06 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.02 -0.01 0.07 0.02 -0.06 0.00 -0.09 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.53 0.22 -0.08 0.50 0.21 -0.07 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.26 -0.08 -0.07 0.12 0.27 0.02 0.01 0.02 -0.00 -0.00 0.03 0.01 0.01 0.01 0.00 -0.09 -0.07 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.12 -0.12 -0.11 0.17 0.01 0.01 0.01 -0.03 -0.02 -0.01 -0.02 -0.24 0.43 0.09 0.30 0.32 -0.26 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.18 0.17 -0.16 0.37 0.09 0.24 0.28 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.03 0.05 0.00 -0.01 0.00 0.00 -0.06 -0.00 0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.12 -0.00 0.00 0.00 -0.00 0.15 0.01 -0.03 -0.04 -0.04 0.00 -0.00 0.02 0.00 -0.07 0.09 0.03 0.01 0.11 0.02 0.00 0.00 -0.00 0.20 -0.06 -0.06 -0.12 -0.15 -0.00 0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.03 0.01 -0.03 0.01 -0.05 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 -0.01 -0.02 0.13 0.03 -0.11 0.09 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.44 0.46 0.19 -0.04 0.56 0.12 0.02 -0.00 0.00 0.00 0.04 0.01 0.02 0.00 -0.01 0.12 0.02 -0.03 -0.00 0.03 0.00 -0.02 -0.00 0.00 -0.04 0.03 0.02 -0.00 0.00 0.00 -0.16 0.04 0.04 0.03 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.04 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.01 0.09 -0.07 -0.04 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.08 -0.04 -0.03 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.07 0.09 -0.03 0.13 -0.16 -0.03 -0.01 0.01 -0.00 -0.00 0.01 -0.02 0.87 -0.24 -0.23 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 -0.00 0.07 0.01 0.03 0.03 0.01 -0.08 -0.01 0.02 0.01 0.05 0.00 0.06 0.01 -0.01 0.11 -0.12 -0.05 -0.08 -0.00 0.02 -0.07 0.02 0.02 -0.13 -0.02 0.03 -0.17 -0.17 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.04 0.02 -0.01 -0.00 -0.00 0.00 -0.08 -0.01 0.02 0.36 0.15 -0.06 0.07 -0.09 -0.03 -0.09 -0.02 0.02 0.11 0.04 -0.02 0.00 -0.00 -0.00 0.09 -0.02 -0.02 -0.05 -0.02 0.01 -0.22 0.24 0.10 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.26 -0.09 -0.07 0.09 0.06 -0.01 -0.15 -0.07 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.10 0.03 -0.05 0.05 0.02 -0.06 -0.03 0.01 -0.01 -0.17 -0.03 -0.06 -0.03 0.01 0.58 0.02 -0.13 0.03 0.06 -0.00 -0.01 0.00 0.00 -0.05 0.05 0.02 -0.03 -0.06 -0.00 0.07 0.00 -0.02 -0.05 0.03 0.02 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.13 0.40 0.05 0.00 0.00 -0.00 0.03 -0.23 -0.05 0.03 -0.03 -0.01 -0.09 -0.08 0.02 -0.14 -0.22 -0.01 0.10 0.19 0.01 -0.00 -0.00 0.00 -0.05 0.20 0.05 -0.05 -0.32 -0.05 0.08 -0.10 -0.04 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.05 0.09 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.15 0.06 0.03 0.28 -0.07 -0.08 -0.25 0.06 0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.26 -0.02 -0.06 0.05 0.39 0.06 0.02 0.02 -0.01 0.00 0.06 0.01 0.03 0.02 0.01 0.07 0.05 -0.01 0.02 0.06 -0.00 -0.01 0.04 0.01 -0.17 0.20 0.08 -0.06 -0.00 0.01 0.06 0.01 -0.01 -0.16 -0.00 0.04 -0.19 -0.05 0.04 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.10 -0.13 -0.00 0.00 -0.00 0.00 0.11 0.03 -0.02 0.43 0.13 -0.08 -0.05 -0.09 0.01 0.11 0.08 -0.01 -0.10 -0.04 0.02 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 0.04 0.05 0.00 0.24 -0.35 -0.12 -0.00 -0.04 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.02 -0.05 0.02 -0.06 0.09 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.08 0.09 -0.11 -0.01 0.03 0.11 0.06 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 0.03 -0.04 -0.01 0.08 0.09 -0.04 0.00 0.19 0.04 0.10 0.08 0.03 0.28 0.05 -0.06 -0.01 -0.01 0.00 0.02 -0.01 -0.01 0.07 -0.07 -0.03 -0.00 -0.01 -0.00 -0.05 0.00 0.01 -0.10 -0.03 0.02 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.16 0.05 0.05 -0.00 -0.00 -0.00 0.42 -0.10 -0.12 -0.04 0.04 0.02 0.06 0.02 -0.02 0.21 0.01 -0.05 -0.30 0.00 0.07 0.00 -0.00 -0.00 -0.20 0.13 0.07 0.10 -0.08 -0.04 -0.11 0.13 0.05 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.03 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.05 -0.04 -0.18 -0.17 0.01 0.22 0.25 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.19 -0.18 -0.08 0.14 0.13 -0.01 -0.03 -0.02 0.01 -0.00 -0.08 -0.01 -0.03 -0.02 -0.01 0.38 0.01 -0.09 -0.13 -0.34 0.01 0.00 0.01 0.00 -0.03 0.04 0.02 -0.10 -0.05 0.02 -0.15 -0.09 0.03 -0.05 0.01 0.01 -0.04 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.01 0.06 0.10 0.00 0.00 -0.00 0.00 -0.03 -0.04 0.00 0.13 -0.01 -0.03 0.41 0.58 -0.06 -0.02 -0.04 -0.00 0.04 0.03 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.04 -0.00 0.04 -0.09 -0.03 0.00 -0.01 -0.00 0.03 -0.01 0.09 0.02 0.00 -0.01 0.13 0.03 -0.05 0.13 -0.28 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.29 -0.04 0.14 -0.04 -0.05 -0.00 -0.07 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 -0.01 0.00 0.03 0.01 0.02 0.01 0.01 0.06 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.11 -0.11 -0.05 -0.16 -0.10 0.14 0.01 0.02 0.01 -0.00 -0.00 0.00 0.54 0.32 -0.49 -0.32 0.33 0.13 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.14 -0.08 0.04 0.03 -0.04 -0.08 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.17 -0.17 -0.07 -0.13 -0.07 0.11 0.01 0.01 0.01 0.01 0.00 -0.01 -0.17 -0.10 0.15 0.09 -0.09 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.20 -0.34 -0.20 0.38 0.22 -0.36 -0.38 0.38 0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.47 0.49 0.19 0.38 0.23 -0.33 -0.03 -0.06 -0.03 -0.00 -0.00 0.00 0.13 0.08 -0.12 -0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.10 -0.16 -0.10 0.14 0.08 -0.13 -0.16 0.17 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.06 -0.03 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.17 -0.18 -0.06 0.28 0.19 -0.26 0.02 0.03 0.02 -0.08 -0.05 0.07 -0.23 -0.16 0.22 -0.48 0.53 0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.02 0.11 0.07 -0.10 0.12 -0.12 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.09 0.17 0.60 0.42 0.01 -0.10 -0.34 0.37 -0.40 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 0.03 0.02 0.00 -0.03 -0.00 -0.00 -0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.28 -0.31 -0.11 0.34 0.22 -0.30 0.11 0.21 0.12 -0.32 -0.22 0.30 0.15 0.10 -0.14 0.21 -0.23 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 -0.13 -0.08 0.12 -0.15 0.16 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.01 0.05 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.22 -0.23 -0.08 0.23 0.15 -0.21 -0.20 -0.39 -0.23 0.43 0.29 -0.40 0.05 0.03 -0.04 0.04 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.09 0.14 -0.13 0.14 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.13 0.04 -0.12 -0.08 0.11 0.04 0.08 0.04 -0.05 -0.04 0.05 -0.16 -0.11 0.15 -0.20 0.22 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.40 -0.26 0.39 -0.41 0.43 0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.04 0.03 -0.04 -0.06 0.06 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.40 0.64 0.40 0.24 0.13 -0.24 -0.25 0.23 0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.06 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 0.04 -0.06 0.33 0.64 0.39 0.36 0.24 -0.35 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 0.20 0.67 0.00 0.00 -0.02 0.38 -0.41 0.43 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.08 -0.29 0.88 0.02 -0.21 0.14 -0.17 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 0.04 0.04 0.00 -0.06 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.05 0.01 -0.09 0.22 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.41 -0.52 -0.01 0.68 -0.07 -0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.04 -0.05 -0.00 -0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.06 -0.02 -0.18 0.46 0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.43 0.55 0.01 0.46 -0.05 -0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.02 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.01 -0.28 0.74 0.20 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 -0.19 -0.00 -0.50 0.05 0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.08 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.34 0.90 0.25 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 0.07 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.28 0.95 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.98 0.20 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 290.13789 0.99955 -0.02936 0.00682 0.0294 0.99955 -0.00597 -0.00664 0.00617 0.99996 asymmetric 1 0.01632 0.01097 0.00715 0.34007 0.22857 0.14891 832605.9 19.46 40.62 68.82 81.53 96.99 112.77 125.42 136.26 180.80 197.06 234.66 261.87 309.64 357.50 361.09 377.71 394.35 431.17 442.90 470.22 507.40 564.33 593.22 603.02 624.17 764.76 795.85 827.91 852.95 910.81 936.16 1006.14 1051.81 1058.87 1072.10 1082.66 1091.58 1100.77 1117.87 1148.99 1153.10 1228.84 1246.19 1247.11 1288.05 1350.94 1371.63 1379.53 1416.43 1430.06 1431.32 1490.64 1504.15 1533.46 1585.77 1617.42 1631.51 1654.01 1682.59 1687.10 1695.77 1739.42 1745.40 1770.96 1815.15 1832.56 1848.83 1864.49 1892.46 1912.65 1937.54 1947.96 2000.82 2005.70 2015.27 2026.22 2031.47 2114.31 2121.51 2126.87 2129.71 2132.89 2136.56 2139.18 2147.94 2155.15 2170.18 2278.49 2320.94 2354.73 2369.63 2388.97 2469.33 4322.19 4331.41 4336.77 4360.70 4382.40 4388.07 4406.60 4420.91 4425.23 4470.91 4492.53 4537.35 4569.66 4588.16 4604.08 4681.15 4857.75 5121.98 0.317123 0.337144 0.338088 0.265991 -989.104192 -989.084171 -989.083227 -989.155325 211.561 74.655 151.742 0.000 0.000 0.000 0.889 2.981 42.893 0.889 2.981 34.584 209.784 68.693 74.265 1 0.593 1.986 7.411 2 0.593 1.984 5.950 3 0.595 1.978 4.905 4 0.596 1.975 4.570 5 0.598 1.970 4.228 6 0.600 1.964 3.931 7 0.601 1.958 3.723 8 0.603 1.953 3.560 9 0.611 1.927 3.011 10 0.614 1.916 2.846 11 0.623 1.888 2.514 12 0.630 1.864 2.308 13 0.645 1.818 1.999 14 0.662 1.765 1.741 15 0.663 1.761 1.724 16 0.670 1.741 1.645 17 0.676 1.721 1.570 18 0.692 1.674 1.419 19 0.698 1.659 1.374 20 0.710 1.622 1.276 21 0.729 1.570 1.154 22 0.760 1.487 0.992 23 0.776 1.444 0.918 24 0.782 1.429 0.895 25 0.795 1.397 0.846 26 0.887 1.180 0.584 27 0.909 1.133 0.538 28 0.932 1.084 0.494 29 0.950 1.047 0.462 0.330482e+24 23.519147 54.154838 0.210894e+09 8.324064 19.166865 0.100000e+01 0.000000 0.000000 0.194250e+09 8.288361 19.084655 0.806721e+07 6.906723 15.903318 nol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1289 2.4781 0.3832 2.5109 -100.8654 -127.9909 -126.5372 -1.5197 -5.8565 0.0775 17.5991 -9.5264 -8.0727 -1.5197 -5.8565 0.0775 -37.9230 70.3968 -10.6795 41.1637 21.2159 7.4421 17.1211 11.6399 -5.5966 2.0662 -5279.3749 -3518.9651 -590.5169 77.8021 -170.4823 225.2349 -36.9893 -8.9831 18.2361 -1306.3285 -1112.6334 -688.2840 52.7684 -39.4416 -3.8579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4213153 1.855E-9 3.6E-6 0.3171228 0.337144 -989.0841713 -989.0832272 -989.1553247 13.1918973,-6.5933755,-6.5985218,-3.250698,-2.790401,0.2468826 C01 [X(C14H18N4O3)] 0.0475226 0.9611624 0.2230517 -1.1891974 -0.3047959 0.0084005 -0.5079756 -1.7671758 -0.2021156 0.0145578 -0.1888693 -0.5590187 -2.3381605 -0.9752109 -0.0418531 -0.6753044 -1.1572248 -0.1291282 0.0397746 -0.0976711 -0.426641 -1.0070984 0.4527871 0.1858019 -0.1741043 -1.807094 -0.3415475 0.0091489 -0.4361893 -0.6216446 -1.4557845 0.3571641 0.2128297 0.0896936 -2.0005101 -0.4573485 0.1576369 -0.5163908 -0.286389 -1.7557419 0.1768374 0.1099621 0.1006905 -0.993577 -0.0217638 0.3971061 -0.0540839 -0.6163728 -1.8509095 -0.2312503 0.0949042 0.2895621 -0.6564007 -0.1248574 0.2712512 -0.0736311 -0.3337395 -2.7523845 -1.4893136 -0.1471982 -1.6182682 -2.48244 -0.3641117 -0.1974525 -0.4270304 -0.5440596 0.1031784 0.0150995 -0.0405461 0.0651931 0.0978756 0.0149641 -0.0047371 0.0358296 0.009784 0.6470285 -0.2865804 -0.0294727 -0.4414057 0.5284697 -0.0323225 -0.2254189 0.0082879 0.3462435 1.1007061 -0.1475645 -0.1303263 -0.3150602 -0.2177555 -0.0336882 -0.2228079 -0.0358187 0.0669587 0.2074141 -0.0020429 -0.0593988 0.0192684 0.1074747 -0.0067429 -0.0587849 0.011551 0.1240363 0.6737145 0.2782252 0.0101326 0.8535224 0.2683135 -0.0400878 0.1669865 0.0129763 0.078482 3.2326763 1.4240939 0.0653533 0.2821485 1.8289737 0.340212 -0.2436386 0.2224601 0.4740387 2.7137441 -0.3245795 -0.3784092 0.0566067 2.8082697 0.49909 -0.4536818 0.5061019 0.6075267 0.1021756 0.1630551 0.0155425 0.086645 0.0643861 0.0553161 -0.0060407 0.0411599 -0.1486028 0.109692 -0.0075463 -0.0352363 0.0409863 0.0016074 0.0507973 -0.0243278 0.0611997 -0.173151 0.1099664 -0.002044 -0.0607698 -0.0174914 0.1300392 0.0158638 -0.0606071 0.0232551 0.0346226 -0.2690287 -0.1295582 -0.0304214 0.1431799 0.080628 0.0653714 0.0539306 0.0934838 -0.189863 -0.1138967 -0.0095616 -0.0133015 -0.2590658 -0.1205512 0.053549 -0.0841273 0.0195567 -0.1777776 3.0448488 0.7498403 -0.1021819 1.5881475 3.4048121 0.6347168 0.1498113 0.7668865 0.6597553 0.5954082 0.3038431 0.056702 0.4850186 0.8938364 0.0917087 0.1094625 0.116708 0.3675407 -0.0726247 0.1668843 0.0255775 0.1493129 -0.124521 -0.0730014 -0.0259946 -0.0538148 0.0345622 -0.0883925 -0.1073725 0.0832315 -0.0855898 0.0236943 0.0341589 0.0753163 0.0667685 -0.0423354 -0.006551 -0.0418716 -0.1156358 0.053454 -0.0439462 -0.0853468 -0.0507928 -0.0781599 -0.0312563 -0.111196 -0.0010421 0.1124483 -0.0258205 -0.0040069 0.1002367 0.0931014 0.050232 0.0103429 -0.1171039 -0.1119316 0.0888225 -0.0990473 0.0048366 0.0595532 0.1060835 0.0869528 -0.076474 -0.0431852 0.1422147 0.0153368 0.1164462 -0.1282044 -0.0438632 0.0300773 -0.0535548 0.0199519 0.2255433 -0.0103851 0.0052803 -0.0572631 0.7766887 0.1047572 -0.0538773 0.0986616 0.3793109 0.1730564 0.0139104 0.0096665 0.0075936 0.0592532 -0.0425336 0.0047738 -0.0415355 0.18066 0.1068152 0.0201328 0.0151483 0.0348709 -0.0209587 -0.0662902 0.0222629 -0.065211 0.1794253 -0.0033044 -0.0797273 -0.1212577 -0.1029558 -0.0468384 -0.11058 -0.1230909 -0.0718593 -0.0672197 -0.094984 -0.0889412 0.1358921 -0.0559934 0.0356915 0.0879755 0.0773493 0.0734964 -0.0350821 -0.0361547 0.1486794 0.0082562 0.1623398 -0.1013729 -0.001171 0.041943 -0.0575792 0.0283294 -0.0087333 -0.1032466 -0.0086675 -0.10559 0.0098714 -0.040397 -0.007356 -0.0391466 0.1792741 -0.0986869 0.0345944 0.04142 0.033859 0.1065892 -0.0272399 0.0415938 -0.0264511 0.1758237 0.0533053 -0.0287378 0.0673317 -0.1173202 -0.0181616 -0.0123128 -0.0096105 -0.0818623 -0.109079 -0.1344799 -0.0437209 0.0191425 0.0113555 0.0437277 -0.0234798 0.0346893 -0.0172062 0.1095891 0.0242772 0.0430918 -0.0890027 -0.0869242 -0.0929485 0.0440372 -0.0751502 0.0866804 -0.0071808 0.3240481 0.0365713 0.016496 0.0752854 0.508649 0.027622 0.03064 0.0338169 0.3796287 377.7644173|34.5339255|306.8696552|-7.4950106|29.8045452|184.8805763 -0.000006803 -0.000002199 -0.000001910 -0.000000172 -0.000006911 -0.000005492 0.000003449 0.000001326 -0.000000097 0.000002662 0.000009869 0.000002850 -0.000001104 -0.000005637 0.000005683 0.000000974 -0.000000585 0.000004497 0.000009030 0.000005394 -0.000001175 -0.000003243 0.000007291 -0.000004638 -0.000003196 0.000004316 0.000003838 0.000002810 -0.000001923 -0.000002196 -0.000002415 -0.000005168 0.000000246 0.000004605 0.000006803 0.000000983 -0.000007827 -0.000011675 -0.000003678 0.000002402 0.000002603 0.000005755 -0.000002858 0.000003122 0.000002352 -0.000002203 0.000001143 0.000003458 -0.000001879 -0.000000634 -0.000005565 0.000003564 -0.000003680 0.000001159 -0.000001073 0.000009655 0.000004415 0.000000475 -0.000001694 -0.000001187 0.000001995 0.000007009 0.000001568 -0.000001541 -0.000003333 -0.000000848 -0.000001894 -0.000003017 0.000001198 -0.000002555 -0.000002568 -0.000000398 -0.000001411 -0.000003162 -0.000004169 -0.000000006 -0.000001449 -0.000002407 0.000000467 0.000000286 -0.000001222 0.000000888 -0.000002247 -0.000000647 -0.000003188 -0.000000103 0.000002098 0.000001157 0.000003103 0.000002046 0.000000878 -0.000001150 -0.000001094 -0.000000259 -0.000001301 0.000000389 0.000000080 -0.000002602 -0.000000557 -0.000001473 0.000002788 0.000003663 0.000000200 0.000003561 0.000003546 0.000003601 -0.000002372 -0.000003278 0.000002894 -0.000003188 -0.000003149 0.000003019 -0.000002913 -0.000004544 -0.000000050 0.000001242 -0.000001493 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF57 octanol 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.0741871352 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363881621 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240154 0.000000 6.332295 2.259050 0.000000 2.298093 4.600004 4.171963 0.000000 2.280794 4.311553 5.043777 2.351907 0.000000 4.483576 4.179643 2.704568 2.211822 4.185836 0.000000 4.208359 2.218999 2.335092 2.383421 2.709229 2.414454 0.000000 3.471632 5.692147 6.858134 4.453618 2.497534 6.269603 4.656370 0.000000 2.833344 5.231582 6.329952 3.728362 1.463367 5.639366 4.017379 1.531909 0.000000 2.820326 5.728547 4.811123 1.417065 3.679715 2.243745 3.541686 5.618030 4.958437 0.000000 4.524894 4.892328 6.280416 4.844255 3.067781 6.235350 4.358224 1.531501 2.564726 6.098351 0.000000 4.166446 5.504926 4.080203 2.258751 4.589521 1.388279 3.542083 6.617963 5.986130 1.401917 6.841932 0.000000 3.612964 3.451378 2.776553 1.395432 2.883028 1.352628 1.314715 5.007252 4.333041 2.281624 4.995922 2.256574 0.000000 1.226290 5.021254 5.183376 1.441900 1.336543 3.617567 2.999068 3.249211 2.444980 2.520565 3.978233 3.647852 2.548527 0.000000 2.899170 7.086037 6.191409 2.576844 4.485624 3.564901 4.878766 6.156958 5.542438 1.392016 6.877022 2.424730 3.656328 3.173191 0.000000 5.246619 6.694182 4.992791 3.591315 5.940245 2.520089 4.862350 7.911249 7.309181 2.445666 8.160077 1.387468 3.612668 4.914608 2.852626 0.000000 5.562063 5.977983 7.293599 5.996308 4.476246 7.283154 5.586165 2.547685 3.925496 7.120439 1.529888 7.834352 6.155411 5.187293 7.806983 9.074877 0.000000 4.279634 8.035365 6.813289 3.766689 5.842539 4.109010 5.890602 7.517412 6.936431 2.382196 8.179558 2.743334 4.593330 4.547247 1.397073 2.430493 9.042663 0.000000 5.267699 7.874806 6.318284 4.160929 6.453625 3.717349 5.890345 8.288404 7.702805 2.775001 8.743913 2.372139 4.583183 5.258093 2.444347 1.394384 9.610129 1.399774 0.000000 5.564729 1.349642 1.231918 3.618911 3.997362 2.852163 1.363168 5.742615 5.199529 4.576286 5.164963 4.204454 2.312548 4.360674 5.961677 5.356292 6.274085 6.809636 6.564392 0.000000 7.666936 1.442738 2.654399 5.926673 5.751631 5.142702 3.555184 7.011960 6.621368 6.947385 6.064909 6.523598 4.675038 6.446970 8.330153 7.578491 6.997038 9.172534 8.852759 2.372591 0.000000 4.204707 6.588357 7.891648 5.459092 3.414135 7.338877 5.687644 1.096710 2.139027 6.585653 2.162318 7.648340 6.066623 4.167144 7.011251 8.927313 2.785130 8.377274 9.232754 6.746976 7.865512 0.000000 2.999413 6.172302 7.025799 4.211842 2.749918 6.091234 4.854215 1.096159 2.153137 5.185423 2.165414 6.252437 4.946206 3.040205 5.567303 7.460717 2.779485 6.881576 7.715263 6.013390 7.517007 1.759637 0.000000 2.565253 6.174386 7.110862 4.019107 2.082915 6.104086 4.779749 2.169245 1.090952 5.059993 3.502372 6.237690 4.876425 2.612970 5.392260 7.484303 4.712513 6.780235 7.698222 6.034102 7.580385 2.439096 2.497240 0.000000 3.804231 5.014231 6.413530 4.399816 2.062887 6.110445 4.204009 2.168750 1.092791 5.707204 2.800083 6.620483 4.770258 3.269643 6.396442 7.974529 4.225559 7.778334 8.468723 5.222533 6.323571 2.503651 3.063942 1.764337 0.000000 5.196916 4.673656 6.382532 5.393347 3.404763 6.682679 4.547597 2.156472 2.788090 6.736979 1.097297 7.420926 5.396729 4.543342 7.596334 8.779067 2.161974 8.919866 9.442575 5.205109 5.751747 2.503994 3.065828 3.767108 2.576516 0.000000 4.286068 4.045568 5.259296 4.123635 2.733583 5.275200 3.434630 2.160746 2.798060 5.376341 1.096029 5.969294 4.088708 3.538648 6.291811 7.281014 2.156826 7.536332 7.966471 4.194000 5.244633 3.066376 2.520534 3.807870 3.118090 1.755821 0.000000 3.154907 3.291929 4.175483 2.458738 1.021354 3.796369 1.870932 3.013167 2.163609 3.874782 3.086351 4.496332 2.444606 2.017560 4.919033 5.882635 4.528728 6.196024 6.601229 3.060179 4.731153 3.969904 3.396610 2.980064 2.380960 3.255144 2.512527 0.000000 2.333994 7.522220 6.906912 2.923820 4.322967 4.402627 5.307129 5.735523 5.142542 2.159518 6.658254 3.409839 4.215786 3.004432 1.077931 3.930540 7.562869 2.162660 3.423110 6.514853 8.846115 6.475887 5.096597 4.815997 6.055059 7.397793 6.231962 4.956812 0.000000 6.242954 6.840331 4.891715 4.409773 6.719747 2.848152 5.261255 8.720379 8.132322 3.425962 8.829903 2.155254 4.132329 5.801566 3.935671 1.083150 9.722795 3.422477 2.172243 5.492112 7.542624 9.765519 8.315688 8.387700 8.732585 9.404509 7.885365 6.530468 5.013599 0.000000 6.402335 5.795437 7.186977 6.521041 5.128200 7.527352 5.763543 3.501655 4.739210 7.661240 2.181717 8.214128 6.461394 5.888683 8.464717 9.441506 1.094471 9.653145 10.092233 6.226131 6.631556 3.788900 3.787038 5.624959 4.908562 2.505498 2.499261 4.979830 8.330031 9.990620 0.000000 5.318323 6.429269 7.444108 5.839836 4.651123 7.136717 5.757672 2.813505 4.245016 6.805100 2.178125 7.540493 6.116128 5.089803 7.377425 8.696054 1.095390 8.544749 9.136957 6.518904 7.488448 3.150235 2.598527 4.916919 4.781006 3.078963 2.519359 4.811881 7.123319 9.367838 1.768286 0.000000 6.085758 6.848798 8.285495 6.807023 5.082811 8.243314 6.492827 2.813152 4.243562 7.935758 2.179860 8.746845 7.068638 5.842874 8.528911 9.996499 1.095421 9.798898 10.461585 7.219933 7.858041 2.603948 3.135350 4.890434 4.450013 2.527147 3.076054 5.246110 8.173797 10.690701 1.768579 1.767993 0.000000 4.790398 9.073066 7.895841 4.688899 6.600539 5.191305 6.903767 8.115157 7.567839 3.364703 8.897079 3.827223 5.622708 5.275902 2.140400 3.405329 9.703406 1.083948 2.150908 7.867692 10.235441 8.896288 7.411494 7.285294 8.450254 9.673021 8.333268 7.058832 2.477330 4.312413 10.376209 9.149441 10.396412 0.000000 6.291360 8.819383 7.131062 5.242874 7.536842 4.639962 6.901763 9.345076 8.777429 3.858692 9.796821 3.360286 5.606642 6.333912 3.417474 2.145648 10.620623 2.153450 1.083853 7.489193 9.724113 10.280864 8.739508 8.746754 9.548288 10.510311 9.009945 7.678076 4.308029 2.501056 11.087151 10.107289 11.477736 2.469712 0.000000 8.027619 2.093086 2.659263 6.209365 6.252454 5.216367 3.924347 7.384762 7.164753 7.127246 6.334569 6.588282 4.915278 6.832815 8.510351 7.552563 7.086035 9.269688 8.858736 2.681671 1.091617 8.278236 7.782898 8.150649 6.985806 6.144375 5.439214 5.255253 9.087510 7.430191 6.618914 7.478719 8.012524 10.339957 9.681648 0.000000 8.150952 2.023511 3.711413 6.618560 6.078094 6.085503 4.241159 7.064097 6.738722 7.746888 6.022529 7.448057 5.466425 6.945496 9.108587 8.562962 6.900838 10.035326 9.802551 3.244451 1.088590 7.809783 7.691451 7.730698 6.298792 5.536302 5.346700 5.072634 9.537709 8.580542 6.461631 7.525861 7.666034 11.081700 10.705879 1.788211 0.000000 8.073542 2.093212 2.657718 6.209266 6.233892 5.210645 3.922326 7.757979 7.192931 7.124960 6.941143 6.582784 4.912590 6.849148 8.505737 7.543489 7.968243 9.261857 8.849225 2.680417 1.091632 8.621333 8.257802 8.077747 6.867698 6.618713 6.118084 5.225578 9.084202 7.418910 7.663652 8.444519 8.820728 10.331351 9.670412 1.786634 1.788491 0.000000 5.464460 3.982685 2.071909 3.175453 4.943386 1.013942 2.719668 6.982909 6.387570 3.233043 6.769730 2.166082 2.067397 4.535788 4.509359 2.924954 7.778441 4.894709 4.270382 2.642217 4.694500 8.061817 6.871689 6.938242 6.758024 7.139161 5.752301 4.396200 5.390961 2.871560 7.893550 7.679421 8.777840 5.975740 5.059636 4.665929 5.716740 4.658399 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400658 0.2285679 0.1489057 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 NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315321559 -989.421315322 1 9.853136969165e+02 -5.683878602508e+03 2.021106209433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT301.300S Thu Mar 17 16:48:22 2022 -19.16991 -19.11444 -19.10680 -14.39785 -14.38061 -14.33884 -14.31436 -10.32937 -10.32349 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18618 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11719 -1.08552 -1.05171 -1.02288 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72534 -0.69461 -0.65536 -0.64373 -0.62927 -0.60218 -0.59349 -0.56931 -0.55621 -0.54689 -0.54317 -0.52481 -0.50850 -0.49016 -0.48757 -0.48092 -0.46675 -0.45868 -0.45609 -0.44917 -0.44553 -0.43643 -0.43309 -0.42034 -0.41858 -0.41158 -0.38541 -0.38060 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33773 -0.33528 -0.32499 -0.32282 -0.31423 -0.30626 -0.29729 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00437 0.00071 0.01344 0.01595 0.02229 0.02603 0.02982 0.03084 0.03805 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07456 0.07647 0.07863 0.08148 0.08562 0.08695 0.09419 0.09999 0.10371 0.10719 0.11383 0.11526 0.11957 0.12070 0.12957 0.13155 0.13485 0.13691 0.14180 0.14282 0.14659 0.14870 0.15483 0.15704 0.16022 0.16360 0.16551 0.16825 0.17304 0.17480 0.17652 0.17968 0.18254 0.18392 0.19163 0.19313 0.19603 0.19727 0.20098 0.20250 0.20497 0.20859 0.20892 0.21364 0.21575 0.21732 0.22304 0.22673 0.22797 0.23215 0.23552 0.23712 0.24025 0.24657 0.24825 0.25229 0.25343 0.25869 0.26091 0.26305 0.26634 0.26830 0.26958 0.27382 0.27993 0.28537 0.28806 0.29111 0.29178 0.29505 0.29908 0.30314 0.30715 0.30996 0.31351 0.31685 0.31964 0.32229 0.32612 0.33028 0.33226 0.34103 0.34367 0.35292 0.35505 0.35818 0.35984 0.36339 0.37621 0.38358 0.39991 0.40131 0.40593 0.41542 0.41966 0.42905 0.43146 0.43698 0.44475 0.45027 0.45447 0.45888 0.46462 0.46934 0.48270 0.48846 0.50059 0.50967 0.51516 0.52157 0.52418 0.53158 0.53651 0.53994 0.54084 0.54931 0.56071 0.56540 0.57208 0.57488 0.57738 0.58248 0.59150 0.59758 0.60458 0.60995 0.61244 0.61842 0.63436 0.63662 0.64276 0.64641 0.65580 0.65862 0.66283 0.67055 0.67410 0.68454 0.69252 0.69657 0.70280 0.70730 0.71159 0.71446 0.71595 0.72286 0.72837 0.73193 0.74042 0.74459 0.75160 0.75578 0.75889 0.76883 0.77078 0.77422 0.78270 0.79846 0.80256 0.82106 0.82722 0.83778 0.84462 0.85800 0.86460 0.87018 0.88872 0.89319 0.90233 0.90414 0.92091 0.92387 0.93019 0.93595 0.95228 0.95987 0.97280 0.97885 0.98893 0.99346 1.00239 1.00461 1.01097 1.01755 1.02011 1.02940 1.03786 1.05565 1.06300 1.07323 1.07880 1.08541 1.08925 1.09163 1.10463 1.11830 1.12493 1.12862 1.14328 1.15115 1.15622 1.16236 1.16850 1.17384 1.17976 1.20156 1.21020 1.22707 1.25104 1.26037 1.28236 1.28775 1.29412 1.30588 1.31384 1.33540 1.34816 1.36789 1.37338 1.37924 1.38668 1.40430 1.41837 1.43087 1.44586 1.45279 1.47102 1.47312 1.49681 1.50993 1.51413 1.52590 1.53498 1.54299 1.55137 1.55460 1.55670 1.56275 1.56617 1.57266 1.57538 1.58000 1.59264 1.59384 1.61161 1.61968 1.62854 1.63207 1.64250 1.65629 1.66373 1.67055 1.67683 1.68518 1.68967 1.70407 1.71006 1.71353 1.71686 1.72982 1.73835 1.74509 1.74821 1.75494 1.76361 1.77268 1.78797 1.80298 1.81070 1.82038 1.83761 1.84561 1.86662 1.86911 1.87551 1.88019 1.88829 1.89605 1.90079 1.90129 1.92122 1.92349 1.93321 1.95082 1.95966 1.98371 1.99237 2.01125 2.01942 2.03015 2.04295 2.05888 2.07384 2.09238 2.10349 2.11120 2.11719 2.12665 2.13213 2.15130 2.17600 2.18548 2.19728 2.20559 2.21001 2.22375 2.23305 2.24211 2.27193 2.28032 2.31162 2.32142 2.33220 2.34499 2.36971 2.39574 2.40051 2.40993 2.42246 2.43099 2.44013 2.44931 2.46759 2.47662 2.48849 2.49914 2.51962 2.52866 2.53704 2.53846 2.54307 2.54764 2.55085 2.56848 2.58928 2.59661 2.61396 2.61674 2.62793 2.63779 2.64527 2.66409 2.67338 2.67936 2.70162 2.70543 2.71798 2.72519 2.73131 2.73538 2.74304 2.74808 2.76799 2.77323 2.78002 2.79016 2.80014 2.81050 2.81429 2.81827 2.82777 2.83057 2.84984 2.85772 2.86297 2.87190 2.87970 2.88641 2.89317 2.91206 2.91957 2.93288 2.93519 2.95288 2.95589 2.98801 3.00086 3.00229 3.01217 3.02972 3.04667 3.04927 3.06648 3.07581 3.11836 3.12825 3.20640 3.21633 3.25172 3.26120 3.30956 3.32094 3.34901 3.35153 3.36388 3.40584 3.41669 3.43964 3.46670 3.48998 3.52922 3.54889 3.57131 3.60467 3.63482 3.64402 3.67466 3.71445 3.76048 3.78402 3.79331 3.81750 3.82446 3.83284 3.85394 3.86704 3.87969 3.89551 3.89873 3.92264 3.94595 3.96946 3.97793 4.03622 4.03900 4.06679 4.10219 4.12244 4.12720 4.21788 4.22518 4.35864 4.46699 4.70707 4.78439 4.83884 4.89048 4.95442 4.98091 5.04112 5.08085 5.09752 5.17761 5.26207 5.32881 5.34663 5.43720 5.70773 5.82106 5.88809 23.62069 23.82182 23.85586 23.87674 23.89161 23.90975 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09736 24.18572 35.52323 35.64381 35.70056 35.73062 49.92211 50.00712 50.04633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.448824 -0.143417 -0.405149 -0.178370 -0.241419 -0.280972 -0.617190 -0.053340 -0.307684 1.021881 -0.150881 0.386452 0.358350 0.062833 -0.539924 -0.673010 -0.614740 -0.460840 -0.229726 0.216973 -0.128631 0.149151 0.160356 0.184981 0.176905 0.145150 0.155552 0.414774 0.179174 0.160393 0.145358 0.143623 0.141970 0.164943 0.165811 0.173738 0.179269 0.172877 0.413602 -0.00000 -0.1289 2.4781 0.3832 2.5109 -100.8654 -127.9909 -126.5372 -1.5197 -5.8565 0.0775 17.5991 -9.5264 -8.0727 -1.5197 -5.8565 0.0775 -37.9229 70.3968 -10.6795 41.1637 21.2159 7.4420 17.1211 11.6399 -5.5966 2.0662 -5279.3754 -3518.9649 -590.5169 77.8020 -170.4823 225.2349 -36.9893 -8.9831 18.2361 -1306.3285 -1112.6334 -688.2840 52.7684 -39.4416 -3.8579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213153 RMSD=2.504e-09 Dipole=0.0475224,0.9611618,0.2230517 Quadrupole=13.1918861,-6.593368,-6.598518,-3.2506968,-2.7903986,0.2468834 PG=C01 [X(C14H18N4O3)] 0 -0.5787689632 -2.6326326671 -0.8738053678 0 2.5467106715 2.686572886 0.0626504186 0 0.4744789171 3.4494597916 0.5392697869 0 -0.834444838 -0.3962230064 -0.4108442674 0 1.2604019242 -1.2895124905 -0.9983114035 0 -1.4894125719 1.6147280074 0.2366496244 0 0.8664328533 1.2527204237 -0.1487455797 0 2.7482426038 -3.0019816974 0.0464158107 0 2.2178953383 -2.3686089573 -1.2436680751 0 -2.24250222 -0.4402745554 -0.2575271374 0 3.5233545155 -2.0268091569 0.9373337087 0 -2.6387685263 0.8407380711 0.1515588637 0 -0.3967585252 0.8916421129 -0.0992919759 0 -0.0337568212 -1.5384917505 -0.7758039253 0 -3.1882000783 -1.444475516 -0.4444604182 0 -3.964922532 1.1694843939 0.3930314721 0 4.0460025272 -2.6848896709 2.2157411874 0 -4.5252754297 -1.1191365486 -0.2032180407 0 -4.9108970237 0.1616675424 0.2093386671 0 1.2114875732 2.5295493047 0.1812143793 0 3.0671626381 3.9949129865 0.3770861708 0 3.3978313544 -3.8398224549 -0.2343519078 0 1.9067150125 -3.4284977379 0.6045205567 0 1.7349095222 -3.1217990091 -1.8678524645 0 3.0395001359 -1.9349742436 -1.8190976544 0 4.3628287716 -1.6089917349 0.3674455635 0 2.8785985807 -1.1809783925 1.2021744273 0 1.5944053014 -0.3470897448 -0.7898772547 0 -2.9015906365 -2.4340038485 -0.7616720797 0 -4.2432963483 2.1676870046 0.7081712139 0 4.5974193786 -1.9709812484 2.8355319123 0 3.2223982548 -3.0826740551 2.8185046091 0 4.7201509941 -3.5170360923 1.9855187231 0 -5.280290027 -1.8846205323 -0.3408049689 0 -5.9583604111 0.3757706183 0.3874325 0 2.8528024962 4.2539845506 1.4156234379 0 4.1421278546 3.9210001029 0.2221161796 0 2.6406933359 4.7480314184 -0.2881928546 0 -1.4099988937 2.5889638885 0.5061624255 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF57 octanol 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.0741871352 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363881621 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240154 0.000000 6.332295 2.259050 0.000000 2.298093 4.600004 4.171963 0.000000 2.280794 4.311553 5.043777 2.351907 0.000000 4.483576 4.179643 2.704568 2.211822 4.185836 0.000000 4.208359 2.218999 2.335092 2.383421 2.709229 2.414454 0.000000 3.471632 5.692147 6.858134 4.453618 2.497534 6.269603 4.656370 0.000000 2.833344 5.231582 6.329952 3.728362 1.463367 5.639366 4.017379 1.531909 0.000000 2.820326 5.728547 4.811123 1.417065 3.679715 2.243745 3.541686 5.618030 4.958437 0.000000 4.524894 4.892328 6.280416 4.844255 3.067781 6.235350 4.358224 1.531501 2.564726 6.098351 0.000000 4.166446 5.504926 4.080203 2.258751 4.589521 1.388279 3.542083 6.617963 5.986130 1.401917 6.841932 0.000000 3.612964 3.451378 2.776553 1.395432 2.883028 1.352628 1.314715 5.007252 4.333041 2.281624 4.995922 2.256574 0.000000 1.226290 5.021254 5.183376 1.441900 1.336543 3.617567 2.999068 3.249211 2.444980 2.520565 3.978233 3.647852 2.548527 0.000000 2.899170 7.086037 6.191409 2.576844 4.485624 3.564901 4.878766 6.156958 5.542438 1.392016 6.877022 2.424730 3.656328 3.173191 0.000000 5.246619 6.694182 4.992791 3.591315 5.940245 2.520089 4.862350 7.911249 7.309181 2.445666 8.160077 1.387468 3.612668 4.914608 2.852626 0.000000 5.562063 5.977983 7.293599 5.996308 4.476246 7.283154 5.586165 2.547685 3.925496 7.120439 1.529888 7.834352 6.155411 5.187293 7.806983 9.074877 0.000000 4.279634 8.035365 6.813289 3.766689 5.842539 4.109010 5.890602 7.517412 6.936431 2.382196 8.179558 2.743334 4.593330 4.547247 1.397073 2.430493 9.042663 0.000000 5.267699 7.874806 6.318284 4.160929 6.453625 3.717349 5.890345 8.288404 7.702805 2.775001 8.743913 2.372139 4.583183 5.258093 2.444347 1.394384 9.610129 1.399774 0.000000 5.564729 1.349642 1.231918 3.618911 3.997362 2.852163 1.363168 5.742615 5.199529 4.576286 5.164963 4.204454 2.312548 4.360674 5.961677 5.356292 6.274085 6.809636 6.564392 0.000000 7.666936 1.442738 2.654399 5.926673 5.751631 5.142702 3.555184 7.011960 6.621368 6.947385 6.064909 6.523598 4.675038 6.446970 8.330153 7.578491 6.997038 9.172534 8.852759 2.372591 0.000000 4.204707 6.588357 7.891648 5.459092 3.414135 7.338877 5.687644 1.096710 2.139027 6.585653 2.162318 7.648340 6.066623 4.167144 7.011251 8.927313 2.785130 8.377274 9.232754 6.746976 7.865512 0.000000 2.999413 6.172302 7.025799 4.211842 2.749918 6.091234 4.854215 1.096159 2.153137 5.185423 2.165414 6.252437 4.946206 3.040205 5.567303 7.460717 2.779485 6.881576 7.715263 6.013390 7.517007 1.759637 0.000000 2.565253 6.174386 7.110862 4.019107 2.082915 6.104086 4.779749 2.169245 1.090952 5.059993 3.502372 6.237690 4.876425 2.612970 5.392260 7.484303 4.712513 6.780235 7.698222 6.034102 7.580385 2.439096 2.497240 0.000000 3.804231 5.014231 6.413530 4.399816 2.062887 6.110445 4.204009 2.168750 1.092791 5.707204 2.800083 6.620483 4.770258 3.269643 6.396442 7.974529 4.225559 7.778334 8.468723 5.222533 6.323571 2.503651 3.063942 1.764337 0.000000 5.196916 4.673656 6.382532 5.393347 3.404763 6.682679 4.547597 2.156472 2.788090 6.736979 1.097297 7.420926 5.396729 4.543342 7.596334 8.779067 2.161974 8.919866 9.442575 5.205109 5.751747 2.503994 3.065828 3.767108 2.576516 0.000000 4.286068 4.045568 5.259296 4.123635 2.733583 5.275200 3.434630 2.160746 2.798060 5.376341 1.096029 5.969294 4.088708 3.538648 6.291811 7.281014 2.156826 7.536332 7.966471 4.194000 5.244633 3.066376 2.520534 3.807870 3.118090 1.755821 0.000000 3.154907 3.291929 4.175483 2.458738 1.021354 3.796369 1.870932 3.013167 2.163609 3.874782 3.086351 4.496332 2.444606 2.017560 4.919033 5.882635 4.528728 6.196024 6.601229 3.060179 4.731153 3.969904 3.396610 2.980064 2.380960 3.255144 2.512527 0.000000 2.333994 7.522220 6.906912 2.923820 4.322967 4.402627 5.307129 5.735523 5.142542 2.159518 6.658254 3.409839 4.215786 3.004432 1.077931 3.930540 7.562869 2.162660 3.423110 6.514853 8.846115 6.475887 5.096597 4.815997 6.055059 7.397793 6.231962 4.956812 0.000000 6.242954 6.840331 4.891715 4.409773 6.719747 2.848152 5.261255 8.720379 8.132322 3.425962 8.829903 2.155254 4.132329 5.801566 3.935671 1.083150 9.722795 3.422477 2.172243 5.492112 7.542624 9.765519 8.315688 8.387700 8.732585 9.404509 7.885365 6.530468 5.013599 0.000000 6.402335 5.795437 7.186977 6.521041 5.128200 7.527352 5.763543 3.501655 4.739210 7.661240 2.181717 8.214128 6.461394 5.888683 8.464717 9.441506 1.094471 9.653145 10.092233 6.226131 6.631556 3.788900 3.787038 5.624959 4.908562 2.505498 2.499261 4.979830 8.330031 9.990620 0.000000 5.318323 6.429269 7.444108 5.839836 4.651123 7.136717 5.757672 2.813505 4.245016 6.805100 2.178125 7.540493 6.116128 5.089803 7.377425 8.696054 1.095390 8.544749 9.136957 6.518904 7.488448 3.150235 2.598527 4.916919 4.781006 3.078963 2.519359 4.811881 7.123319 9.367838 1.768286 0.000000 6.085758 6.848798 8.285495 6.807023 5.082811 8.243314 6.492827 2.813152 4.243562 7.935758 2.179860 8.746845 7.068638 5.842874 8.528911 9.996499 1.095421 9.798898 10.461585 7.219933 7.858041 2.603948 3.135350 4.890434 4.450013 2.527147 3.076054 5.246110 8.173797 10.690701 1.768579 1.767993 0.000000 4.790398 9.073066 7.895841 4.688899 6.600539 5.191305 6.903767 8.115157 7.567839 3.364703 8.897079 3.827223 5.622708 5.275902 2.140400 3.405329 9.703406 1.083948 2.150908 7.867692 10.235441 8.896288 7.411494 7.285294 8.450254 9.673021 8.333268 7.058832 2.477330 4.312413 10.376209 9.149441 10.396412 0.000000 6.291360 8.819383 7.131062 5.242874 7.536842 4.639962 6.901763 9.345076 8.777429 3.858692 9.796821 3.360286 5.606642 6.333912 3.417474 2.145648 10.620623 2.153450 1.083853 7.489193 9.724113 10.280864 8.739508 8.746754 9.548288 10.510311 9.009945 7.678076 4.308029 2.501056 11.087151 10.107289 11.477736 2.469712 0.000000 8.027619 2.093086 2.659263 6.209365 6.252454 5.216367 3.924347 7.384762 7.164753 7.127246 6.334569 6.588282 4.915278 6.832815 8.510351 7.552563 7.086035 9.269688 8.858736 2.681671 1.091617 8.278236 7.782898 8.150649 6.985806 6.144375 5.439214 5.255253 9.087510 7.430191 6.618914 7.478719 8.012524 10.339957 9.681648 0.000000 8.150952 2.023511 3.711413 6.618560 6.078094 6.085503 4.241159 7.064097 6.738722 7.746888 6.022529 7.448057 5.466425 6.945496 9.108587 8.562962 6.900838 10.035326 9.802551 3.244451 1.088590 7.809783 7.691451 7.730698 6.298792 5.536302 5.346700 5.072634 9.537709 8.580542 6.461631 7.525861 7.666034 11.081700 10.705879 1.788211 0.000000 8.073542 2.093212 2.657718 6.209266 6.233892 5.210645 3.922326 7.757979 7.192931 7.124960 6.941143 6.582784 4.912590 6.849148 8.505737 7.543489 7.968243 9.261857 8.849225 2.680417 1.091632 8.621333 8.257802 8.077747 6.867698 6.618713 6.118084 5.225578 9.084202 7.418910 7.663652 8.444519 8.820728 10.331351 9.670412 1.786634 1.788491 0.000000 5.464460 3.982685 2.071909 3.175453 4.943386 1.013942 2.719668 6.982909 6.387570 3.233043 6.769730 2.166082 2.067397 4.535788 4.509359 2.924954 7.778441 4.894709 4.270382 2.642217 4.694500 8.061817 6.871689 6.938242 6.758024 7.139161 5.752301 4.396200 5.390961 2.871560 7.893550 7.679421 8.777840 5.975740 5.059636 4.665929 5.716740 4.658399 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400658 0.2285679 0.1489057 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 NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315321559 -989.421315322 1 9.853136969165e+02 -5.683878602508e+03 2.021106209433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4453 278.91 0.5285 0.000 77 78 0.69116 -989.257952991 2 Singlet-A 4.8731 254.42 0.0175 0.000 76 78 -0.48234 76 79 -0.10187 77 79 0.48715 3 Singlet-A 5.1072 242.76 0.1687 0.000 74 78 -0.28801 75 78 0.18824 76 78 0.41410 76 80 0.14995 77 79 0.37486 77 80 0.17921 4 Singlet-A 5.1742 239.62 0.0548 0.000 74 78 0.59488 74 80 0.11445 75 78 -0.10068 76 78 0.23017 77 79 0.18752 77 80 0.11814 5 Singlet-A 5.4885 225.90 0.0298 0.000 74 78 0.17446 75 78 0.64735 77 80 -0.16312 6 Singlet-A 5.5481 223.47 0.3186 0.000 76 79 -0.44832 77 79 -0.20780 77 80 0.46909 7 Singlet-A 5.5990 221.44 0.0043 0.000 77 81 0.68258 8 Singlet-A 5.8374 212.40 0.0022 0.000 73 78 0.60341 73 79 0.23889 73 88 -0.11010 75 79 -0.14120 76 79 -0.12985 9 Singlet-A 5.9654 207.84 0.3512 0.000 72 78 -0.16495 73 78 0.18629 75 78 0.12808 75 79 0.12132 76 78 -0.12267 76 79 0.45654 77 80 0.39242 10 Singlet-A 6.0356 205.42 0.0091 0.000 77 82 0.67592 77 84 -0.11169 77 85 -0.10495 PT12150.100S Thu Mar 17 17:13:45 2022 -19.16991 -19.11444 -19.10680 -14.39785 -14.38061 -14.33884 -14.31436 -10.32937 -10.32349 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18618 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11719 -1.08552 -1.05171 -1.02288 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72534 -0.69461 -0.65536 -0.64373 -0.62927 -0.60218 -0.59349 -0.56931 -0.55621 -0.54689 -0.54317 -0.52481 -0.50850 -0.49016 -0.48757 -0.48092 -0.46675 -0.45868 -0.45609 -0.44917 -0.44553 -0.43643 -0.43309 -0.42034 -0.41858 -0.41158 -0.38541 -0.38060 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33773 -0.33528 -0.32499 -0.32282 -0.31423 -0.30626 -0.29729 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00437 0.00071 0.01344 0.01595 0.02229 0.02603 0.02982 0.03084 0.03805 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07456 0.07647 0.07863 0.08148 0.08562 0.08695 0.09419 0.09999 0.10371 0.10719 0.11383 0.11526 0.11957 0.12070 0.12957 0.13155 0.13485 0.13691 0.14180 0.14282 0.14659 0.14870 0.15483 0.15704 0.16022 0.16360 0.16551 0.16825 0.17304 0.17480 0.17652 0.17968 0.18254 0.18392 0.19163 0.19313 0.19603 0.19727 0.20098 0.20250 0.20497 0.20859 0.20892 0.21364 0.21575 0.21732 0.22304 0.22673 0.22797 0.23215 0.23552 0.23712 0.24025 0.24657 0.24825 0.25229 0.25343 0.25869 0.26091 0.26305 0.26634 0.26830 0.26958 0.27382 0.27993 0.28537 0.28806 0.29111 0.29178 0.29505 0.29908 0.30314 0.30715 0.30996 0.31351 0.31685 0.31964 0.32229 0.32612 0.33028 0.33226 0.34103 0.34367 0.35292 0.35505 0.35818 0.35984 0.36339 0.37621 0.38358 0.39991 0.40131 0.40593 0.41542 0.41966 0.42905 0.43146 0.43698 0.44475 0.45027 0.45447 0.45888 0.46462 0.46934 0.48270 0.48846 0.50059 0.50967 0.51516 0.52157 0.52418 0.53158 0.53651 0.53994 0.54084 0.54931 0.56071 0.56540 0.57208 0.57488 0.57738 0.58248 0.59150 0.59758 0.60458 0.60995 0.61244 0.61842 0.63436 0.63662 0.64276 0.64641 0.65580 0.65862 0.66283 0.67055 0.67410 0.68454 0.69252 0.69657 0.70280 0.70730 0.71159 0.71446 0.71595 0.72286 0.72837 0.73193 0.74042 0.74459 0.75160 0.75578 0.75889 0.76883 0.77078 0.77422 0.78270 0.79846 0.80256 0.82106 0.82722 0.83778 0.84462 0.85800 0.86460 0.87018 0.88872 0.89319 0.90233 0.90414 0.92091 0.92387 0.93019 0.93595 0.95228 0.95987 0.97280 0.97885 0.98893 0.99346 1.00239 1.00461 1.01097 1.01755 1.02011 1.02940 1.03786 1.05565 1.06300 1.07323 1.07880 1.08541 1.08925 1.09163 1.10463 1.11830 1.12493 1.12862 1.14328 1.15115 1.15622 1.16236 1.16850 1.17384 1.17976 1.20156 1.21020 1.22707 1.25104 1.26037 1.28236 1.28775 1.29412 1.30588 1.31384 1.33540 1.34816 1.36789 1.37338 1.37924 1.38668 1.40430 1.41837 1.43087 1.44586 1.45279 1.47102 1.47312 1.49681 1.50993 1.51413 1.52590 1.53498 1.54299 1.55137 1.55460 1.55670 1.56275 1.56617 1.57266 1.57538 1.58000 1.59264 1.59384 1.61161 1.61968 1.62854 1.63207 1.64250 1.65629 1.66373 1.67055 1.67683 1.68518 1.68967 1.70407 1.71006 1.71353 1.71686 1.72982 1.73835 1.74509 1.74821 1.75494 1.76361 1.77268 1.78797 1.80298 1.81070 1.82038 1.83761 1.84561 1.86662 1.86911 1.87551 1.88019 1.88829 1.89605 1.90079 1.90129 1.92122 1.92349 1.93321 1.95082 1.95966 1.98371 1.99237 2.01125 2.01942 2.03015 2.04295 2.05888 2.07384 2.09238 2.10349 2.11120 2.11719 2.12665 2.13213 2.15130 2.17600 2.18548 2.19728 2.20559 2.21001 2.22375 2.23305 2.24211 2.27193 2.28032 2.31162 2.32142 2.33220 2.34499 2.36971 2.39574 2.40051 2.40993 2.42246 2.43099 2.44013 2.44931 2.46759 2.47662 2.48849 2.49914 2.51962 2.52866 2.53704 2.53846 2.54307 2.54764 2.55085 2.56848 2.58928 2.59661 2.61396 2.61674 2.62793 2.63779 2.64527 2.66409 2.67338 2.67936 2.70162 2.70543 2.71798 2.72519 2.73131 2.73538 2.74304 2.74808 2.76799 2.77323 2.78002 2.79016 2.80014 2.81050 2.81429 2.81827 2.82777 2.83057 2.84984 2.85772 2.86297 2.87190 2.87970 2.88641 2.89317 2.91206 2.91957 2.93288 2.93519 2.95288 2.95589 2.98801 3.00086 3.00229 3.01217 3.02972 3.04667 3.04927 3.06648 3.07581 3.11836 3.12825 3.20640 3.21633 3.25172 3.26120 3.30956 3.32094 3.34901 3.35153 3.36388 3.40584 3.41669 3.43964 3.46670 3.48998 3.52922 3.54889 3.57131 3.60467 3.63482 3.64402 3.67466 3.71445 3.76048 3.78402 3.79331 3.81750 3.82446 3.83284 3.85394 3.86704 3.87969 3.89551 3.89873 3.92264 3.94595 3.96946 3.97793 4.03622 4.03900 4.06679 4.10219 4.12244 4.12720 4.21788 4.22518 4.35864 4.46699 4.70707 4.78439 4.83884 4.89048 4.95442 4.98091 5.04112 5.08085 5.09752 5.17761 5.26207 5.32881 5.34663 5.43720 5.70773 5.82106 5.88809 23.62069 23.82182 23.85586 23.87674 23.89161 23.90975 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09736 24.18572 35.52323 35.64381 35.70056 35.73062 49.92211 50.00712 50.04633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.448824 -0.143417 -0.405149 -0.178370 -0.241419 -0.280972 -0.617190 -0.053340 -0.307684 1.021881 -0.150881 0.386452 0.358350 0.062833 -0.539924 -0.673010 -0.614740 -0.460840 -0.229726 0.216973 -0.128631 0.149151 0.160356 0.184981 0.176905 0.145150 0.155552 0.414774 0.179174 0.160393 0.145358 0.143623 0.141970 0.164943 0.165811 0.173738 0.179269 0.172877 0.413602 -0.00000 -0.1289 2.4781 0.3832 2.5109 -100.8654 -127.9909 -126.5372 -1.5197 -5.8565 0.0775 17.5991 -9.5264 -8.0727 -1.5197 -5.8565 0.0775 -37.9229 70.3968 -10.6795 41.1637 21.2159 7.4420 17.1211 11.6399 -5.5966 2.0662 -5279.3754 -3518.9649 -590.5169 77.8020 -170.4823 225.2349 -36.9893 -8.9831 18.2361 -1306.3285 -1112.6334 -688.2840 52.7684 -39.4416 -3.8579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213153 RMSD=2.833e-09 PG=C01 [X(C14H18N4O3)] 0 -0.5787689632 -2.6326326671 -0.8738053678 0 2.5467106715 2.686572886 0.0626504186 0 0.4744789171 3.4494597916 0.5392697869 0 -0.834444838 -0.3962230064 -0.4108442674 0 1.2604019242 -1.2895124905 -0.9983114035 0 -1.4894125719 1.6147280074 0.2366496244 0 0.8664328533 1.2527204237 -0.1487455797 0 2.7482426038 -3.0019816974 0.0464158107 0 2.2178953383 -2.3686089573 -1.2436680751 0 -2.24250222 -0.4402745554 -0.2575271374 0 3.5233545155 -2.0268091569 0.9373337087 0 -2.6387685263 0.8407380711 0.1515588637 0 -0.3967585252 0.8916421129 -0.0992919759 0 -0.0337568212 -1.5384917505 -0.7758039253 0 -3.1882000783 -1.444475516 -0.4444604182 0 -3.964922532 1.1694843939 0.3930314721 0 4.0460025272 -2.6848896709 2.2157411874 0 -4.5252754297 -1.1191365486 -0.2032180407 0 -4.9108970237 0.1616675424 0.2093386671 0 1.2114875732 2.5295493047 0.1812143793 0 3.0671626381 3.9949129865 0.3770861708 0 3.3978313544 -3.8398224549 -0.2343519078 0 1.9067150125 -3.4284977379 0.6045205567 0 1.7349095222 -3.1217990091 -1.8678524645 0 3.0395001359 -1.9349742436 -1.8190976544 0 4.3628287716 -1.6089917349 0.3674455635 0 2.8785985807 -1.1809783925 1.2021744273 0 1.5944053014 -0.3470897448 -0.7898772547 0 -2.9015906365 -2.4340038485 -0.7616720797 0 -4.2432963483 2.1676870046 0.7081712139 0 4.5974193786 -1.9709812484 2.8355319123 0 3.2223982548 -3.0826740551 2.8185046091 0 4.7201509941 -3.5170360923 1.9855187231 0 -5.280290027 -1.8846205323 -0.3408049689 0 -5.9583604111 0.3757706183 0.3874325 0 2.8528024962 4.2539845506 1.4156234379 0 4.1421278546 3.9210001029 0.2221161796 0 2.6406933359 4.7480314184 -0.2881928546 0 -1.4099988937 2.5889638885 0.5061624255 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF57 octanol 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1688.0741871352 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363881621 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240154 0.000000 6.332295 2.259050 0.000000 2.298093 4.600004 4.171963 0.000000 2.280794 4.311553 5.043777 2.351907 0.000000 4.483576 4.179643 2.704568 2.211822 4.185836 0.000000 4.208359 2.218999 2.335092 2.383421 2.709229 2.414454 0.000000 3.471632 5.692147 6.858134 4.453618 2.497534 6.269603 4.656370 0.000000 2.833344 5.231582 6.329952 3.728362 1.463367 5.639366 4.017379 1.531909 0.000000 2.820326 5.728547 4.811123 1.417065 3.679715 2.243745 3.541686 5.618030 4.958437 0.000000 4.524894 4.892328 6.280416 4.844255 3.067781 6.235350 4.358224 1.531501 2.564726 6.098351 0.000000 4.166446 5.504926 4.080203 2.258751 4.589521 1.388279 3.542083 6.617963 5.986130 1.401917 6.841932 0.000000 3.612964 3.451378 2.776553 1.395432 2.883028 1.352628 1.314715 5.007252 4.333041 2.281624 4.995922 2.256574 0.000000 1.226290 5.021254 5.183376 1.441900 1.336543 3.617567 2.999068 3.249211 2.444980 2.520565 3.978233 3.647852 2.548527 0.000000 2.899170 7.086037 6.191409 2.576844 4.485624 3.564901 4.878766 6.156958 5.542438 1.392016 6.877022 2.424730 3.656328 3.173191 0.000000 5.246619 6.694182 4.992791 3.591315 5.940245 2.520089 4.862350 7.911249 7.309181 2.445666 8.160077 1.387468 3.612668 4.914608 2.852626 0.000000 5.562063 5.977983 7.293599 5.996308 4.476246 7.283154 5.586165 2.547685 3.925496 7.120439 1.529888 7.834352 6.155411 5.187293 7.806983 9.074877 0.000000 4.279634 8.035365 6.813289 3.766689 5.842539 4.109010 5.890602 7.517412 6.936431 2.382196 8.179558 2.743334 4.593330 4.547247 1.397073 2.430493 9.042663 0.000000 5.267699 7.874806 6.318284 4.160929 6.453625 3.717349 5.890345 8.288404 7.702805 2.775001 8.743913 2.372139 4.583183 5.258093 2.444347 1.394384 9.610129 1.399774 0.000000 5.564729 1.349642 1.231918 3.618911 3.997362 2.852163 1.363168 5.742615 5.199529 4.576286 5.164963 4.204454 2.312548 4.360674 5.961677 5.356292 6.274085 6.809636 6.564392 0.000000 7.666936 1.442738 2.654399 5.926673 5.751631 5.142702 3.555184 7.011960 6.621368 6.947385 6.064909 6.523598 4.675038 6.446970 8.330153 7.578491 6.997038 9.172534 8.852759 2.372591 0.000000 4.204707 6.588357 7.891648 5.459092 3.414135 7.338877 5.687644 1.096710 2.139027 6.585653 2.162318 7.648340 6.066623 4.167144 7.011251 8.927313 2.785130 8.377274 9.232754 6.746976 7.865512 0.000000 2.999413 6.172302 7.025799 4.211842 2.749918 6.091234 4.854215 1.096159 2.153137 5.185423 2.165414 6.252437 4.946206 3.040205 5.567303 7.460717 2.779485 6.881576 7.715263 6.013390 7.517007 1.759637 0.000000 2.565253 6.174386 7.110862 4.019107 2.082915 6.104086 4.779749 2.169245 1.090952 5.059993 3.502372 6.237690 4.876425 2.612970 5.392260 7.484303 4.712513 6.780235 7.698222 6.034102 7.580385 2.439096 2.497240 0.000000 3.804231 5.014231 6.413530 4.399816 2.062887 6.110445 4.204009 2.168750 1.092791 5.707204 2.800083 6.620483 4.770258 3.269643 6.396442 7.974529 4.225559 7.778334 8.468723 5.222533 6.323571 2.503651 3.063942 1.764337 0.000000 5.196916 4.673656 6.382532 5.393347 3.404763 6.682679 4.547597 2.156472 2.788090 6.736979 1.097297 7.420926 5.396729 4.543342 7.596334 8.779067 2.161974 8.919866 9.442575 5.205109 5.751747 2.503994 3.065828 3.767108 2.576516 0.000000 4.286068 4.045568 5.259296 4.123635 2.733583 5.275200 3.434630 2.160746 2.798060 5.376341 1.096029 5.969294 4.088708 3.538648 6.291811 7.281014 2.156826 7.536332 7.966471 4.194000 5.244633 3.066376 2.520534 3.807870 3.118090 1.755821 0.000000 3.154907 3.291929 4.175483 2.458738 1.021354 3.796369 1.870932 3.013167 2.163609 3.874782 3.086351 4.496332 2.444606 2.017560 4.919033 5.882635 4.528728 6.196024 6.601229 3.060179 4.731153 3.969904 3.396610 2.980064 2.380960 3.255144 2.512527 0.000000 2.333994 7.522220 6.906912 2.923820 4.322967 4.402627 5.307129 5.735523 5.142542 2.159518 6.658254 3.409839 4.215786 3.004432 1.077931 3.930540 7.562869 2.162660 3.423110 6.514853 8.846115 6.475887 5.096597 4.815997 6.055059 7.397793 6.231962 4.956812 0.000000 6.242954 6.840331 4.891715 4.409773 6.719747 2.848152 5.261255 8.720379 8.132322 3.425962 8.829903 2.155254 4.132329 5.801566 3.935671 1.083150 9.722795 3.422477 2.172243 5.492112 7.542624 9.765519 8.315688 8.387700 8.732585 9.404509 7.885365 6.530468 5.013599 0.000000 6.402335 5.795437 7.186977 6.521041 5.128200 7.527352 5.763543 3.501655 4.739210 7.661240 2.181717 8.214128 6.461394 5.888683 8.464717 9.441506 1.094471 9.653145 10.092233 6.226131 6.631556 3.788900 3.787038 5.624959 4.908562 2.505498 2.499261 4.979830 8.330031 9.990620 0.000000 5.318323 6.429269 7.444108 5.839836 4.651123 7.136717 5.757672 2.813505 4.245016 6.805100 2.178125 7.540493 6.116128 5.089803 7.377425 8.696054 1.095390 8.544749 9.136957 6.518904 7.488448 3.150235 2.598527 4.916919 4.781006 3.078963 2.519359 4.811881 7.123319 9.367838 1.768286 0.000000 6.085758 6.848798 8.285495 6.807023 5.082811 8.243314 6.492827 2.813152 4.243562 7.935758 2.179860 8.746845 7.068638 5.842874 8.528911 9.996499 1.095421 9.798898 10.461585 7.219933 7.858041 2.603948 3.135350 4.890434 4.450013 2.527147 3.076054 5.246110 8.173797 10.690701 1.768579 1.767993 0.000000 4.790398 9.073066 7.895841 4.688899 6.600539 5.191305 6.903767 8.115157 7.567839 3.364703 8.897079 3.827223 5.622708 5.275902 2.140400 3.405329 9.703406 1.083948 2.150908 7.867692 10.235441 8.896288 7.411494 7.285294 8.450254 9.673021 8.333268 7.058832 2.477330 4.312413 10.376209 9.149441 10.396412 0.000000 6.291360 8.819383 7.131062 5.242874 7.536842 4.639962 6.901763 9.345076 8.777429 3.858692 9.796821 3.360286 5.606642 6.333912 3.417474 2.145648 10.620623 2.153450 1.083853 7.489193 9.724113 10.280864 8.739508 8.746754 9.548288 10.510311 9.009945 7.678076 4.308029 2.501056 11.087151 10.107289 11.477736 2.469712 0.000000 8.027619 2.093086 2.659263 6.209365 6.252454 5.216367 3.924347 7.384762 7.164753 7.127246 6.334569 6.588282 4.915278 6.832815 8.510351 7.552563 7.086035 9.269688 8.858736 2.681671 1.091617 8.278236 7.782898 8.150649 6.985806 6.144375 5.439214 5.255253 9.087510 7.430191 6.618914 7.478719 8.012524 10.339957 9.681648 0.000000 8.150952 2.023511 3.711413 6.618560 6.078094 6.085503 4.241159 7.064097 6.738722 7.746888 6.022529 7.448057 5.466425 6.945496 9.108587 8.562962 6.900838 10.035326 9.802551 3.244451 1.088590 7.809783 7.691451 7.730698 6.298792 5.536302 5.346700 5.072634 9.537709 8.580542 6.461631 7.525861 7.666034 11.081700 10.705879 1.788211 0.000000 8.073542 2.093212 2.657718 6.209266 6.233892 5.210645 3.922326 7.757979 7.192931 7.124960 6.941143 6.582784 4.912590 6.849148 8.505737 7.543489 7.968243 9.261857 8.849225 2.680417 1.091632 8.621333 8.257802 8.077747 6.867698 6.618713 6.118084 5.225578 9.084202 7.418910 7.663652 8.444519 8.820728 10.331351 9.670412 1.786634 1.788491 0.000000 5.464460 3.982685 2.071909 3.175453 4.943386 1.013942 2.719668 6.982909 6.387570 3.233043 6.769730 2.166082 2.067397 4.535788 4.509359 2.924954 7.778441 4.894709 4.270382 2.642217 4.694500 8.061817 6.871689 6.938242 6.758024 7.139161 5.752301 4.396200 5.390961 2.871560 7.893550 7.679421 8.777840 5.975740 5.059636 4.665929 5.716740 4.658399 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400658 0.2285679 0.1489057 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 NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.99D-07 NBFU= 978 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= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.426534338207 -989.489675879456 -0.063141541249 -989.489710862049 -0.000034982593 -989.489982077282 -0.000271215233 -989.490007240240 -0.000025162957 -989.490011551613 -0.000004311373 -989.490011843179 -0.000000291567 -989.490011863683 -0.000000020504 -989.490011867086 -0.000000003403 -989.490011867127 -0.000000000040 -989.490011867290 -0.000000000163 -989.490011867 11 9.850145433795e+02 -5.683963562514e+03 2.021421626429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT10493.700S Thu Mar 17 17:35:40 2022 -19.16917 -19.11214 -19.10533 -14.39577 -14.37829 -14.33740 -14.31205 -10.32523 -10.31996 -10.31528 -10.23132 -10.23000 -10.21532 -10.19988 -10.18654 -10.18435 -10.18059 -10.17826 -10.15923 -10.15716 -10.14939 -1.11297 -1.08154 -1.04764 -1.01871 -0.94693 -0.92984 -0.92014 -0.85968 -0.79171 -0.76460 -0.76040 -0.73458 -0.72333 -0.69220 -0.65306 -0.64172 -0.62736 -0.60063 -0.59125 -0.56841 -0.55380 -0.54433 -0.54076 -0.52236 -0.50749 -0.48840 -0.48611 -0.47979 -0.46485 -0.45718 -0.45448 -0.44757 -0.44461 -0.43510 -0.43153 -0.41948 -0.41784 -0.41057 -0.38473 -0.37926 -0.37147 -0.36873 -0.36556 -0.36180 -0.34695 -0.33707 -0.33377 -0.32482 -0.32262 -0.31341 -0.30561 -0.29608 -0.28058 -0.27070 -0.25276 -0.23119 -0.04537 -0.02267 -0.00420 -0.00056 0.01205 0.01478 0.02110 0.02439 0.02854 0.02940 0.03808 0.04078 0.04445 0.04784 0.04928 0.05245 0.05710 0.06219 0.06642 0.07038 0.07345 0.07460 0.07790 0.08018 0.08405 0.08578 0.09247 0.09796 0.10131 0.10519 0.11142 0.11254 0.11738 0.11937 0.12701 0.13059 0.13223 0.13507 0.13884 0.13969 0.14375 0.14655 0.15160 0.15450 0.15667 0.16004 0.16300 0.16418 0.16954 0.17180 0.17298 0.17675 0.17890 0.17970 0.18662 0.19050 0.19166 0.19278 0.19719 0.19759 0.20011 0.20393 0.20487 0.20612 0.21043 0.21118 0.21672 0.22092 0.22158 0.22502 0.22893 0.23146 0.23350 0.24110 0.24221 0.24496 0.24758 0.25045 0.25146 0.25625 0.25825 0.26180 0.26405 0.26586 0.27145 0.27738 0.27956 0.28089 0.28359 0.28573 0.28741 0.29441 0.29754 0.30105 0.30377 0.30440 0.30669 0.30914 0.31259 0.31470 0.31973 0.32460 0.33171 0.33362 0.33886 0.34230 0.34529 0.34735 0.34769 0.35557 0.35978 0.36087 0.36421 0.37051 0.37337 0.37842 0.38401 0.38882 0.39299 0.39638 0.40012 0.40703 0.41080 0.41272 0.42164 0.42359 0.42500 0.42623 0.42936 0.43456 0.43955 0.44392 0.44690 0.44981 0.45266 0.45558 0.46549 0.46790 0.47129 0.47737 0.47994 0.48563 0.49676 0.50280 0.50583 0.51058 0.51391 0.51690 0.52100 0.52607 0.52729 0.52891 0.53516 0.53967 0.54080 0.54962 0.55055 0.56009 0.56592 0.57045 0.57246 0.57510 0.57811 0.58387 0.58728 0.59141 0.59343 0.59715 0.60026 0.60399 0.60807 0.61533 0.61911 0.62156 0.62351 0.62550 0.63021 0.63332 0.63569 0.64026 0.64256 0.64604 0.65213 0.65545 0.66163 0.66611 0.66800 0.67338 0.67917 0.68195 0.68659 0.69267 0.69399 0.70148 0.70476 0.70620 0.71350 0.71485 0.71964 0.72327 0.72954 0.73179 0.73548 0.73810 0.74322 0.74743 0.74992 0.75597 0.75798 0.76655 0.77051 0.77384 0.78326 0.79187 0.79455 0.79827 0.80795 0.81308 0.81688 0.82102 0.82614 0.83467 0.83857 0.84755 0.85509 0.85753 0.85810 0.86386 0.87164 0.87498 0.88111 0.88543 0.88832 0.90143 0.90529 0.91095 0.91877 0.92343 0.92761 0.93546 0.94640 0.95512 0.96162 0.96954 0.97308 0.97905 0.98605 0.99232 0.99523 1.00262 1.00673 1.00896 1.01491 1.02562 1.02705 1.03245 1.03716 1.04400 1.04630 1.04953 1.05789 1.06534 1.07331 1.07643 1.08091 1.08485 1.09040 1.09880 1.10523 1.10703 1.11122 1.11174 1.11735 1.12180 1.12995 1.13634 1.13666 1.14714 1.15077 1.15442 1.15890 1.16090 1.16757 1.17445 1.17742 1.18187 1.18599 1.18729 1.19908 1.20491 1.20790 1.21309 1.21922 1.22057 1.22924 1.23142 1.23154 1.23453 1.23963 1.24469 1.24898 1.25720 1.26452 1.26582 1.27587 1.27699 1.27956 1.28375 1.28589 1.29447 1.29957 1.30179 1.30994 1.31439 1.32494 1.32993 1.33566 1.33944 1.34653 1.34994 1.35545 1.35906 1.36011 1.36755 1.37666 1.37713 1.38133 1.38412 1.38925 1.39560 1.39953 1.40552 1.40878 1.41590 1.42441 1.43203 1.43625 1.44067 1.44396 1.45023 1.45419 1.46768 1.46980 1.47500 1.47964 1.48472 1.49038 1.49669 1.49859 1.50017 1.51107 1.51602 1.52662 1.52890 1.53296 1.53934 1.55007 1.55980 1.56992 1.57209 1.57962 1.59371 1.59758 1.60074 1.61682 1.62080 1.63578 1.64102 1.65491 1.65982 1.67497 1.68029 1.68286 1.69750 1.70326 1.71898 1.72339 1.72850 1.75026 1.76129 1.76951 1.77771 1.78232 1.79262 1.79720 1.80221 1.81923 1.82719 1.83666 1.84925 1.86606 1.87479 1.88157 1.88375 1.90003 1.90875 1.91255 1.91745 1.93927 1.93961 1.95419 1.95699 1.96043 1.96398 1.97973 1.98430 1.98632 1.99408 2.00005 2.01466 2.01762 2.02020 2.02407 2.03517 2.04575 2.05118 2.05737 2.06187 2.07241 2.08924 2.10233 2.10379 2.11506 2.12675 2.13236 2.13283 2.14933 2.16510 2.17772 2.19298 2.19810 2.21199 2.21943 2.23703 2.26231 2.27730 2.28139 2.30808 2.31083 2.32786 2.33733 2.34149 2.35871 2.37321 2.38183 2.39015 2.40179 2.41856 2.42591 2.43455 2.44091 2.46182 2.47332 2.48534 2.50501 2.52787 2.54325 2.54635 2.56449 2.57839 2.59160 2.60042 2.60746 2.61575 2.62677 2.64519 2.68165 2.70566 2.70774 2.71615 2.72338 2.73097 2.74140 2.75515 2.75909 2.77072 2.77779 2.78669 2.79510 2.80573 2.80920 2.82506 2.82937 2.83696 2.84163 2.85396 2.85859 2.86636 2.87315 2.87925 2.88438 2.89689 2.89953 2.90405 2.90630 2.91097 2.91297 2.92651 2.92748 2.93521 2.94496 2.95271 2.96332 2.96975 2.97244 2.97356 2.98677 3.00363 3.01371 3.01791 3.04020 3.05017 3.05213 3.05514 3.06446 3.08084 3.08402 3.09179 3.09495 3.11253 3.13467 3.14246 3.15535 3.15980 3.17304 3.17895 3.18978 3.19750 3.20852 3.20932 3.21997 3.23316 3.23970 3.24443 3.25225 3.25759 3.26012 3.26747 3.27197 3.28478 3.29679 3.30545 3.31085 3.32167 3.33041 3.33763 3.34545 3.34955 3.35468 3.36165 3.37285 3.37793 3.39181 3.39872 3.41219 3.42292 3.44179 3.44312 3.45974 3.46315 3.46873 3.48370 3.50438 3.50831 3.52118 3.53049 3.53458 3.54536 3.56267 3.57157 3.57877 3.58820 3.59201 3.59999 3.61493 3.61775 3.62765 3.63128 3.63259 3.65223 3.65555 3.66299 3.67641 3.68646 3.68699 3.69855 3.70880 3.71466 3.72603 3.73517 3.75753 3.76947 3.78596 3.79213 3.79516 3.80527 3.80936 3.83196 3.83714 3.84954 3.85796 3.86509 3.87207 3.88566 3.89542 3.89946 3.90363 3.90826 3.91628 3.93151 3.95375 3.97322 3.99527 4.00552 4.01819 4.03361 4.04087 4.05014 4.05996 4.09311 4.10356 4.11827 4.12070 4.13286 4.13926 4.15055 4.15589 4.16477 4.17412 4.19660 4.20845 4.22028 4.22160 4.23126 4.24356 4.25162 4.25522 4.27861 4.28462 4.29565 4.29719 4.30010 4.31377 4.31783 4.32391 4.33157 4.33747 4.34387 4.35031 4.36377 4.37960 4.38336 4.38594 4.39373 4.41175 4.41812 4.42081 4.42876 4.43720 4.45013 4.46155 4.46855 4.47316 4.48233 4.48701 4.49422 4.50466 4.51093 4.51796 4.53298 4.54834 4.56043 4.56340 4.57893 4.58386 4.60569 4.60912 4.62143 4.62872 4.63924 4.65522 4.66705 4.67747 4.68963 4.70959 4.71475 4.72252 4.73629 4.75084 4.77087 4.78300 4.79075 4.79770 4.81245 4.82922 4.84337 4.85929 4.87623 4.88598 4.90841 4.96648 4.98046 4.99202 5.00214 5.02970 5.06674 5.08002 5.08263 5.09744 5.11793 5.14281 5.15105 5.15356 5.16510 5.16999 5.20068 5.21756 5.23089 5.27330 5.28946 5.31234 5.33337 5.35340 5.36771 5.38440 5.39095 5.46360 5.46610 5.47931 5.52244 5.54025 5.56697 5.58622 5.59179 5.59596 5.63362 5.65458 5.66273 5.67896 5.68866 5.72266 5.72753 5.73972 5.75841 5.79010 5.79645 5.79984 5.81797 5.83365 5.85133 5.87460 5.89798 5.93956 5.97175 5.98360 5.99540 6.03313 6.08412 6.11877 6.16138 6.26014 6.30133 6.31147 6.31301 6.36450 6.42804 6.49929 6.57051 6.66989 6.71439 6.80948 6.93337 7.01119 7.07654 7.08938 7.10636 7.12333 7.16120 7.18176 7.20381 7.21915 7.22254 7.24744 7.25743 7.26037 7.28631 7.29952 7.31563 7.31902 7.33935 7.35949 7.36273 7.36807 7.38133 7.38813 7.39024 7.40851 7.42606 7.43235 7.47713 7.48630 7.49930 7.50856 7.52997 7.56397 7.57655 7.59807 7.63360 7.64820 7.66129 7.68887 7.71183 7.76863 7.83666 7.85115 7.90660 7.91361 7.93482 7.94480 7.95167 7.96058 7.97369 8.00067 8.02594 8.04700 8.08236 8.11283 8.11601 8.16753 8.19036 8.22794 8.23516 8.23963 8.27612 8.29964 8.35378 8.37968 8.38847 8.43023 8.51971 8.53545 8.56825 8.65658 8.67427 9.37746 10.38173 10.38649 10.42724 10.47070 10.52913 10.59242 10.62753 10.67986 10.74194 10.78320 10.86643 10.96595 11.06525 11.17146 11.19987 11.34497 11.36628 11.52554 11.54437 11.88036 14.37314 14.40884 14.41390 14.46254 14.52069 14.52168 14.53736 14.65778 14.67824 14.79258 14.89201 14.98561 15.07448 15.11556 15.20576 24.11362 24.24455 24.30546 24.38178 24.49194 24.54339 24.93769 25.03439 25.14239 25.18923 25.25669 25.39540 25.42768 25.80477 36.07492 36.19797 36.24785 36.38713 50.21968 50.46460 50.47849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.840623 -0.530668 -0.768776 -1.048661 -0.719417 -0.999994 -1.113225 -0.058966 0.033916 0.387744 -0.364997 0.200175 1.521041 1.052261 0.023698 0.130644 -0.552752 -0.476976 -0.256500 1.129709 -0.015201 0.141827 0.165268 0.153997 0.158437 0.157492 0.201567 0.373397 0.188533 0.167976 0.145837 0.153783 0.153025 0.153289 0.154178 0.163332 0.157856 0.161445 0.316331 -0.00000 0.0123 2.3881 0.3202 2.4095 -101.0883 -128.3496 -126.0595 -1.6395 -5.8578 0.0024 17.4108 -9.8504 -7.5604 -1.6395 -5.8578 0.0024 -33.8961 67.2645 -11.1118 40.1053 22.0622 6.3205 16.6620 11.6584 -5.6556 1.9785 -5294.5412 -3529.7843 -588.9869 75.7003 -168.2525 215.7859 -36.4662 -10.1852 18.5060 -1311.8565 -1111.3175 -687.4549 51.9969 -39.6253 -3.1398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4900119 RMSD=3.430e-09 Dipole=0.1006736,0.9211025,0.2001979 Quadrupole=13.0361307,-6.8008744,-6.2352563,-3.3392754,-2.8532917,0.1422266 PG=C01 [X(C14H18N4O3)] 0 -0.5787689632 -2.6326326671 -0.8738053678 0 2.5467106715 2.686572886 0.0626504186 0 0.4744789171 3.4494597916 0.5392697869 0 -0.834444838 -0.3962230064 -0.4108442674 0 1.2604019242 -1.2895124905 -0.9983114035 0 -1.4894125719 1.6147280074 0.2366496244 0 0.8664328533 1.2527204237 -0.1487455797 0 2.7482426038 -3.0019816974 0.0464158107 0 2.2178953383 -2.3686089573 -1.2436680751 0 -2.24250222 -0.4402745554 -0.2575271374 0 3.5233545155 -2.0268091569 0.9373337087 0 -2.6387685263 0.8407380711 0.1515588637 0 -0.3967585252 0.8916421129 -0.0992919759 0 -0.0337568212 -1.5384917505 -0.7758039253 0 -3.1882000783 -1.444475516 -0.4444604182 0 -3.964922532 1.1694843939 0.3930314721 0 4.0460025272 -2.6848896709 2.2157411874 0 -4.5252754297 -1.1191365486 -0.2032180407 0 -4.9108970237 0.1616675424 0.2093386671 0 1.2114875732 2.5295493047 0.1812143793 0 3.0671626381 3.9949129865 0.3770861708 0 3.3978313544 -3.8398224549 -0.2343519078 0 1.9067150125 -3.4284977379 0.6045205567 0 1.7349095222 -3.1217990091 -1.8678524645 0 3.0395001359 -1.9349742436 -1.8190976544 0 4.3628287716 -1.6089917349 0.3674455635 0 2.8785985807 -1.1809783925 1.2021744273 0 1.5944053014 -0.3470897448 -0.7898772547 0 -2.9015906365 -2.4340038485 -0.7616720797 0 -4.2432963483 2.1676870046 0.7081712139 0 4.5974193786 -1.9709812484 2.8355319123 0 3.2223982548 -3.0826740551 2.8185046091 0 4.7201509941 -3.5170360923 1.9855187231 0 -5.280290027 -1.8846205323 -0.3408049689 0 -5.9583604111 0.3757706183 0.3874325 0 2.8528024962 4.2539845506 1.4156234379 0 4.1421278546 3.9210001029 0.2221161796 0 2.6406933359 4.7480314184 -0.2881928546 0 -1.4099988937 2.5889638885 0.5061624255