Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF28 water EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615714/Gau-14375.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615714/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF28/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 triadimenol_RR CONF28 water 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 (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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7328 1.4063 0.9664 1.4032 1.3613 1.3392 1.4458 1.3356 1.3074 1.3095 1.3472 1.5489 1.5327 1.5307 1.5298 1.5367 1.0958 1.0926 1.0914 1.0927 1.0901 1.0898 1.0909 1.0917 1.091 1.0926 1.0919 1.0787 1.3891 1.3919 1.0781 1.3887 1.0805 1.3825 1.0818 1.3825 1.0809 1.387 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.8071 120.2505 121.4911 109.5938 128.847 102.4865 102.346 106.7234 114.1517 110.1119 107.8905 108.3285 109.4319 113.1389 111.2809 105.8918 115.7667 105.8442 103.7985 109.9199 106.1725 111.5358 113.4719 106.7746 109.0425 110.262 111.572 111.9062 107.4794 107.5433 107.8827 113.6344 112.4955 109.1179 108.3859 106.2234 106.5649 109.9829 111.839 112.9332 107.3184 106.5791 107.8982 110.3906 123.4049 126.2023 124.7831 115.5113 119.6945 115.183 121.5882 123.2287 119.8682 122.4614 117.6553 120.4541 119.7688 119.7767 119.9432 119.273 120.7837 119.4779 119.7151 120.8055 119.778 119.6637 120.5582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -75.8468 56.5126 168.6621 -64.8215 172.072 53.4092 -18.13 163.0883 -177.1955 0.056 -64.1055 54.6021 174.7612 119.2198 -122.0726 -1.9136 -0.0529 -179.5342 176.9376 -2.5437 -0.0432 -179.9988 0.0243 179.4876 0.013 179.9678 -63.3433 166.525 52.1761 55.752 -74.3796 171.2714 179.289 49.1574 -65.1915 -176.7807 -57.4241 63.5653 60.1316 179.4882 -59.5224 -58.2414 61.1152 -177.8954 70.0329 -53.5999 -171.6434 -171.5342 64.8329 -53.2105 -53.8703 -177.5032 64.4534 169.3305 50.1888 -71.7535 52.9635 -66.1782 171.8795 -64.4255 176.4328 54.4905 54.1226 -66.7196 174.4162 -174.8598 64.298 -54.5662 -59.3463 179.8115 60.9474 -179.1263 -0.5754 -0.3921 178.1589 178.7928 -0.9839 -0.0554 -179.832 0.313 -179.832 -178.3067 1.5483 0.5782 -179.8541 -179.6451 -0.0775 -179.8856 0.2155 0.2616 -179.6373 179.4412 -0.6598 -0.1216 179.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1737.1385803191 38 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.46D-07 NBFU= 555 Berny optimization. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00247 0.00345 0.00395 0.00508 0.00704 0.01100 0.01589 0.01766 0.02146 0.02226 0.02241 0.02261 0.02272 0.02284 0.02289 0.02299 0.02305 0.02548 0.02645 0.03153 0.04216 0.04411 0.04728 0.05104 0.05260 0.05364 0.05458 0.05502 0.05622 0.05661 0.05696 0.05768 0.06174 0.06846 0.06950 0.08082 0.09144 0.14879 0.15131 0.15449 0.15704 0.15782 0.15977 0.15998 0.16000 0.16001 0.16005 0.16007 0.16012 0.16020 0.16034 0.16063 0.16092 0.16589 0.17379 0.18627 0.19604 0.21520 0.21916 0.23173 0.23583 0.24649 0.24951 0.25083 0.26145 0.27295 0.28423 0.29164 0.29426 0.29994 0.30688 0.32052 0.34164 0.34247 0.34504 0.34538 0.34630 0.34651 0.34679 0.34708 0.34772 0.34873 0.35024 0.35710 0.35809 0.35871 0.35902 0.36203 0.36236 0.38481 0.40778 0.43135 0.43490 0.43749 0.43876 0.46742 0.47478 0.48040 0.48694 0.49814 0.50295 0.53179 0.54088 0.55389 0.61019 0.62123 0.67188 -8.69784721e-10 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 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 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 D91 D92 D93 D94 D95 3.34184 2.70214 1.83571 2.68390 2.61362 2.58036 2.75871 2.54249 2.49409 2.50363 2.57649 2.94751 2.91293 2.90881 2.90792 2.91172 2.06603 2.05704 2.06645 2.06845 2.06458 2.06167 2.06468 2.06690 2.06638 2.06893 2.06637 2.03772 2.63613 2.63956 2.03842 2.63786 2.04197 2.62531 2.04680 2.62288 2.04558 2.63156 2.04553 1.88821 2.09738 2.12315 1.91072 2.24726 1.79155 1.79664 1.85851 1.97549 1.92117 1.89325 1.89889 1.91427 1.96391 1.93735 1.84324 2.02471 1.86363 1.81336 1.91918 1.85559 1.94016 1.98015 1.86108 1.90901 1.92048 1.93842 1.94209 1.88622 1.88590 1.88895 1.96681 1.94638 1.90349 1.89445 1.87064 1.87856 1.91364 1.94306 1.95421 1.88268 1.87576 1.89188 1.92396 2.14394 2.21529 2.17955 2.00400 2.09937 2.00190 2.12599 2.15528 2.08571 2.13182 2.06563 2.09932 2.08026 2.10360 2.08833 2.08996 2.10489 2.07761 2.09880 2.10677 2.08431 2.08287 2.11601 -1.45835 0.84354 2.79808 -1.17798 2.95498 0.87888 -0.28232 2.88410 -3.08035 -0.00199 -1.13899 0.93636 3.03895 2.07907 -2.12876 -0.02617 0.00557 -3.13353 3.07812 -0.06098 -0.00220 -3.13869 -0.00641 3.13257 0.00544 -3.14136 -1.11967 2.90595 0.89483 0.95895 -1.29862 2.97345 3.10802 0.85046 -1.16066 -3.13683 -1.04901 1.05659 1.01483 3.10265 -1.07494 -1.06668 1.02114 3.12674 1.19984 -0.93593 -3.00825 -3.02486 1.12255 -0.94977 -0.95305 -3.08882 1.12205 2.95435 0.87244 -1.24853 0.92401 -1.15790 3.00432 -1.14431 3.05696 0.93599 0.98999 -1.12153 3.08639 -3.02286 1.14880 -0.92646 -0.98352 -3.09504 1.11289 -3.11160 0.02257 0.00390 3.13806 3.11042 -0.02858 -0.00758 3.13660 0.00052 3.14095 -3.13392 0.00650 0.00670 -3.13976 -3.13751 -0.00079 -3.14072 -0.00134 0.00205 3.14143 3.13711 -0.00228 0.00041 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00045 -0.00023 0.00012 0.00025 -0.00052 -0.00011 -0.00029 0.00007 0.00018 0.00001 0.00021 0.00021 0.00010 0.00024 -0.00001 0.00015 -0.00005 -0.00007 -0.00004 -0.00007 -0.00002 -0.00005 -0.00012 -0.00008 -0.00003 -0.00007 -0.00007 -0.00001 0.00015 0.00015 -0.00005 -0.00011 -0.00000 -0.00017 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00041 0.00003 0.00023 -0.00012 -0.00004 0.00014 -0.00018 -0.00004 -0.00009 0.00002 0.00018 0.00011 -0.00004 0.00030 0.00002 -0.00030 -0.00008 0.00012 0.00015 -0.00023 -0.00031 -0.00015 -0.00000 0.00053 -0.00018 0.00007 -0.00024 0.00016 0.00014 0.00007 -0.00029 -0.00010 -0.00019 0.00021 0.00033 0.00006 -0.00009 -0.00017 -0.00009 0.00018 0.00004 0.00015 -0.00018 -0.00026 0.00043 0.00046 -0.00022 -0.00025 -0.00013 0.00007 0.00007 -0.00010 0.00042 -0.00032 0.00028 -0.00039 0.00011 0.00032 -0.00004 -0.00029 -0.00004 0.00015 -0.00011 0.00009 0.00012 -0.00021 -0.00190 -0.00208 -0.00179 0.00134 0.00157 0.00125 -0.00056 -0.00012 -0.00179 0.00042 0.00280 0.00252 0.00308 0.00011 -0.00017 0.00040 -0.00088 0.00091 0.00154 0.00333 0.00017 -0.00032 0.00091 -0.00097 -0.00068 -0.00018 0.00014 0.00002 0.00010 0.00002 -0.00009 -0.00002 0.00007 -0.00004 0.00003 -0.00006 0.00007 0.00003 0.00008 0.00020 0.00017 -0.00017 -0.00004 -0.00007 0.00045 0.00046 0.00057 0.00022 0.00023 0.00034 0.00051 0.00052 0.00063 0.00086 0.00080 0.00080 0.00102 0.00096 0.00096 0.00083 0.00077 0.00076 -0.00075 -0.00070 -0.00096 -0.00079 -0.00074 -0.00101 -0.00097 -0.00091 -0.00118 0.00076 0.00128 0.00031 0.00082 -0.00077 -0.00065 -0.00037 -0.00025 0.00006 -0.00007 -0.00043 -0.00057 0.00005 0.00008 -0.00007 -0.00004 -0.00045 -0.00039 -0.00031 -0.00025 0.00039 0.00033 0.00036 0.00030 0.00044 0.00023 -0.00012 -0.00026 0.00052 0.00011 0.00029 -0.00007 -0.00018 -0.00002 -0.00021 -0.00021 -0.00010 -0.00024 0.00002 -0.00014 0.00005 0.00007 0.00004 0.00007 0.00002 0.00005 0.00011 0.00008 0.00003 0.00007 0.00007 0.00001 -0.00015 -0.00015 0.00005 0.00011 0.00000 0.00017 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00042 -0.00004 -0.00022 0.00011 0.00004 -0.00013 0.00017 0.00004 0.00009 -0.00002 -0.00018 -0.00010 0.00004 -0.00030 -0.00002 0.00031 0.00007 -0.00013 -0.00015 0.00023 0.00030 0.00015 -0.00001 -0.00052 0.00017 -0.00006 0.00024 -0.00016 -0.00014 -0.00007 0.00027 0.00010 0.00019 -0.00020 -0.00033 -0.00006 0.00009 0.00017 0.00008 -0.00018 -0.00004 -0.00014 0.00017 0.00026 -0.00043 -0.00047 0.00023 0.00025 0.00013 -0.00007 -0.00006 0.00010 -0.00042 0.00032 -0.00028 0.00039 -0.00011 -0.00032 0.00004 0.00028 0.00004 -0.00015 0.00011 -0.00009 -0.00011 0.00021 0.00185 0.00206 0.00176 -0.00139 -0.00162 -0.00131 0.00057 0.00014 0.00173 -0.00051 -0.00289 -0.00261 -0.00317 -0.00016 0.00012 -0.00044 0.00092 -0.00087 -0.00154 -0.00333 -0.00005 0.00032 -0.00088 0.00100 0.00058 0.00020 -0.00004 0.00006 -0.00001 0.00007 0.00017 0.00011 0.00003 0.00013 0.00007 0.00014 0.00001 0.00005 0.00000 -0.00012 -0.00009 0.00024 0.00012 0.00015 -0.00036 -0.00038 -0.00048 -0.00014 -0.00015 -0.00026 -0.00043 -0.00044 -0.00055 -0.00085 -0.00080 -0.00079 -0.00100 -0.00095 -0.00094 -0.00081 -0.00076 -0.00075 0.00076 0.00071 0.00098 0.00082 0.00076 0.00104 0.00098 0.00093 0.00120 -0.00075 -0.00125 -0.00030 -0.00080 0.00076 0.00064 0.00036 0.00024 -0.00006 0.00007 0.00042 0.00055 -0.00005 -0.00008 0.00007 0.00004 0.00044 0.00038 0.00031 0.00025 -0.00039 -0.00032 -0.00036 -0.00030 -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 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 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 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00007 0.00001 0.00002 -0.00006 -0.00009 -0.00009 -0.00009 -0.00008 -0.00005 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00012 0.00000 0.00003 0.00003 -0.00009 0.00002 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00010 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 3.34183 2.70214 1.83572 2.68389 2.61361 2.58036 2.75871 2.54249 2.49409 2.50363 2.57649 2.94751 2.91293 2.90881 2.90792 2.91173 2.06603 2.05704 2.06645 2.06845 2.06458 2.06167 2.06467 2.06690 2.06638 2.06892 2.06637 2.03772 2.63613 2.63956 2.03842 2.63786 2.04197 2.62531 2.04680 2.62289 2.04558 2.63155 2.04553 1.88822 2.09737 2.12315 1.91072 2.24725 1.79154 1.79664 1.85850 1.97550 1.92117 1.89325 1.89889 1.91427 1.96391 1.93735 1.84324 2.02472 1.86361 1.81336 1.91918 1.85560 1.94016 1.98015 1.86107 1.90902 1.92048 1.93842 1.94208 1.88623 1.88590 1.88895 1.96680 1.94638 1.90349 1.89445 1.87064 1.87856 1.91364 1.94306 1.95420 1.88269 1.87575 1.89188 1.92395 2.14394 2.21529 2.17955 2.00401 2.09937 2.00189 2.12599 2.15529 2.08571 2.13182 2.06563 2.09932 2.08026 2.10361 2.08834 2.08997 2.10488 2.07761 2.09880 2.10677 2.08431 2.08287 2.11600 -1.45839 0.84351 2.79805 -1.17802 2.95493 0.87882 -0.28231 2.88411 -3.08041 -0.00208 -1.13909 0.93627 3.03887 2.07902 -2.12881 -0.02621 0.00561 -3.13349 3.07813 -0.06098 -0.00208 -3.13868 -0.00638 3.13259 0.00534 -3.14133 -1.11958 2.90603 0.89492 0.95904 -1.29854 2.97353 3.10812 0.85055 -1.16057 -3.13676 -1.04893 1.05667 1.01491 3.10273 -1.07486 -1.06660 1.02122 3.12682 1.19992 -0.93585 -3.00817 -3.02478 1.12263 -0.94969 -0.95296 -3.08874 1.12213 2.95436 0.87245 -1.24852 0.92404 -1.15788 3.00434 -1.14429 3.05697 0.93601 0.99000 -1.12152 3.08641 -3.02284 1.14882 -0.92643 -0.98350 -3.09502 1.11291 -3.11159 0.02259 0.00391 3.13808 3.11041 -0.02859 -0.00759 3.13659 0.00052 3.14095 -3.13393 0.00649 0.00671 -3.13976 -3.13751 -0.00079 -3.14072 -0.00134 0.00205 3.14143 3.13711 -0.00227 0.00042 -3.13896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000474 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.585301e-10 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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7684 1.4299 0.9714 1.4203 1.3831 1.3655 1.4598 1.3454 1.3198 1.3249 1.3634 1.5598 1.5415 1.5393 1.5388 1.5408 1.0933 1.0885 1.0935 1.0946 1.0925 1.091 1.0926 1.0938 1.0935 1.0948 1.0935 1.0783 1.395 1.3968 1.0787 1.3959 1.0806 1.3893 1.0831 1.388 1.0825 1.3926 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.1866 120.1712 121.6476 109.476 128.7585 102.6481 102.9397 106.4848 113.1874 110.0748 108.4751 108.7985 109.6795 112.5239 111.0019 105.6096 116.0074 106.7779 103.8979 109.9609 106.3177 111.163 113.454 106.632 109.3783 110.0356 111.063 111.2733 108.0726 108.0541 108.229 112.6902 111.5191 109.062 108.5438 107.1797 107.6335 109.6437 111.3292 111.9678 107.8698 107.4729 108.3968 110.2347 122.8386 126.9265 124.8792 114.8206 120.285 114.7002 121.8105 123.4886 119.5026 122.1444 118.3516 120.2821 119.1901 120.5277 119.6527 119.7461 120.6012 119.0381 120.2521 120.7092 119.4221 119.3395 121.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -83.557 48.3313 160.318 -67.493 169.3078 50.3562 -16.1758 165.2467 -176.4909 -0.1139 -65.2596 53.6493 174.119 119.122 -121.9691 -1.4994 0.3192 -179.5383 176.3635 -3.4939 -0.1258 -179.8335 -0.3674 179.4828 0.3114 -179.9864 -64.1524 166.4987 51.2698 54.9436 -74.4052 170.3659 178.0767 48.7278 -66.5011 -179.7272 -60.104 60.538 58.1454 177.7687 -61.5894 -61.116 58.5072 179.1492 68.7455 -53.6251 -172.3602 -173.312 64.3173 -54.4177 -54.6056 -176.9762 64.2887 169.2719 49.9871 -71.5352 52.9421 -66.3427 172.135 -65.5643 175.1509 53.6285 56.7222 -64.259 176.8372 -173.1974 65.8214 -53.0824 -56.3513 -177.3325 63.7637 -178.2814 1.293 0.2234 179.7979 178.2142 -1.6376 -0.4345 179.7138 0.03 179.9631 -179.5606 0.3725 0.3842 -179.8952 -179.7661 -0.0454 -179.9498 -0.0766 0.1177 179.9908 179.7429 -0.1304 0.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0459499732 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.496090 0.000000 5.861026 2.721592 0.000000 6.813886 2.997064 2.332748 0.000000 7.319477 2.876944 2.934466 1.339202 0.000000 7.395780 4.862390 4.372093 2.171968 2.241228 0.000000 9.335319 2.467466 3.777668 3.140265 3.670438 4.666566 0.000000 8.130366 1.406266 2.351954 2.494384 3.004965 4.502874 1.548862 0.000000 6.745248 2.430611 1.403171 1.445826 2.430379 3.580265 2.613420 1.536749 0.000000 10.533468 2.930516 4.795711 4.570839 4.916176 6.125385 1.532673 2.472700 3.884006 0.000000 9.865152 3.005142 4.536044 3.132421 3.291734 4.001834 1.530725 2.584996 3.302878 2.476620 0.000000 9.239957 3.788758 4.238648 3.578423 4.500949 4.908644 1.529829 2.523662 2.983673 2.482767 2.498326 0.000000 6.871071 4.264162 3.433482 1.335605 2.185623 1.309519 3.860392 3.607073 2.509330 5.380908 3.597083 3.902719 0.000000 4.503398 4.046987 1.361342 2.921495 3.570264 4.551995 4.972497 3.651687 2.397245 6.086865 5.642258 5.191286 3.658039 0.000000 7.614930 4.109614 4.057896 2.063919 1.307367 1.347214 4.498509 4.138689 3.455960 5.814676 3.772643 5.146319 2.069843 4.433534 0.000000 3.993922 5.034443 2.437296 3.167759 4.093657 4.364479 5.398180 4.348290 2.885455 6.665897 6.002179 5.256867 3.393471 1.389098 4.651507 0.000000 3.986866 4.723079 2.328730 4.048305 4.360551 5.527694 6.103309 4.658935 3.616314 7.082188 6.749381 6.477049 4.831692 1.391942 5.214839 2.404736 0.000000 2.700615 6.335982 3.682032 4.395671 5.190547 5.208807 6.782147 5.725391 4.264575 8.051703 7.336688 6.578040 4.422306 2.404087 5.572505 1.388749 2.770254 0.000000 2.702856 6.089383 3.610341 5.069216 5.406726 6.220938 7.352972 5.962024 4.788583 8.395387 7.958455 7.585543 5.605697 2.408232 6.055540 2.780831 1.382514 2.405146 0.000000 1.732822 6.776043 4.128649 5.202288 5.752240 6.070972 7.637531 6.403013 5.040418 8.815511 8.206046 7.621877 5.423629 2.770584 6.202549 2.399249 2.392145 1.382457 1.387009 0.000000 8.165241 2.005523 2.505508 3.368877 3.989807 5.457798 2.127527 1.095751 2.089381 2.570566 3.477770 2.745954 4.442815 3.755739 5.158537 4.488495 4.682983 5.827305 5.974009 6.452531 0.000000 6.681355 3.354870 2.070811 2.048429 3.291332 3.862604 2.815850 2.156632 1.092613 4.114557 3.654228 2.583731 2.599152 2.681679 4.092829 2.696056 4.037330 4.053035 5.044159 5.042789 2.402889 0.000000 11.410809 3.945050 5.768390 5.280194 5.643051 6.585194 2.167652 3.439966 4.733223 1.091361 2.711689 2.704120 5.904021 7.019237 6.384452 7.477271 8.080996 8.858862 9.369821 9.708809 3.576915 4.832378 0.000000 10.441130 3.263008 4.797031 5.042737 5.523737 6.801507 2.185095 2.697176 4.075235 1.092714 3.449271 2.747828 5.912390 6.056273 6.529530 6.659127 7.000308 8.016093 8.296367 8.738952 2.323140 4.187165 1.761103 0.000000 10.849466 2.647055 5.000791 4.834113 4.891676 6.367194 2.187260 2.752459 4.255446 1.090105 2.730684 3.453407 5.774115 6.348419 5.832055 7.099496 7.196465 8.477721 8.555153 9.117289 2.952747 4.722853 1.759718 1.764624 0.000000 9.327931 3.496130 4.449328 2.583024 2.829437 3.018087 2.206463 2.966080 3.153573 3.457058 1.089844 2.741011 2.713058 5.361685 3.016899 5.534122 6.522672 6.797219 7.623880 7.733886 3.943706 3.423287 3.688777 4.336341 3.780048 0.000000 10.108897 2.697768 4.685921 3.390362 3.117985 4.223964 2.193395 2.826395 3.662049 2.782846 1.090894 3.469831 4.042070 5.845137 3.649940 6.396301 6.791572 7.712880 8.042972 8.440089 3.771056 4.270519 3.135745 3.791400 2.589764 1.768560 0.000000 10.846812 3.957033 5.566695 4.140042 4.321181 4.743868 2.151610 3.508017 4.294206 2.637174 1.091664 2.758338 4.412381 6.665265 4.640932 6.942289 7.808139 8.269718 9.007353 9.202911 4.257384 4.491420 2.409508 3.660129 2.963968 1.744787 1.749522 0.000000 10.259926 4.606170 5.321469 4.498442 5.330817 5.551972 2.161359 3.468150 4.048191 2.656608 2.770307 1.091018 4.671050 6.275845 5.846905 6.285849 7.566940 7.579657 8.668328 8.666902 3.670937 3.645011 2.415656 2.997582 3.672217 3.097432 3.783338 2.581941 0.000000 9.003331 4.050444 4.151717 4.068863 5.092561 5.634238 2.185793 2.711145 3.129227 2.793083 3.466298 1.092586 4.493948 5.044639 5.869581 5.110337 6.291357 6.394074 7.367945 7.406106 2.492895 2.554247 3.132537 2.611855 3.802642 3.752658 4.337189 3.773237 1.758907 0.000000 8.641068 4.183716 4.124739 3.098725 4.174224 4.147352 2.198726 2.898312 2.795556 3.459054 2.735451 1.091897 3.098471 4.861836 4.625124 4.688911 6.220058 5.945023 7.212440 7.087696 3.295554 2.209481 3.685574 3.792350 4.333301 2.524909 3.750547 3.090400 1.749969 1.766143 0.000000 8.474621 0.966389 2.959433 2.632080 2.144964 4.216189 2.764166 1.946209 2.572938 3.449765 2.800360 4.106489 3.845689 4.158223 3.310942 5.084774 4.820890 6.344976 6.135022 6.786032 2.812427 3.583205 4.343298 3.995030 3.113505 3.111919 2.297474 3.810391 4.887496 4.563083 4.324686 0.000000 6.784684 4.921156 3.808740 2.129236 3.214377 2.132347 4.121065 4.005346 2.845652 5.645974 4.058078 3.746113 1.078653 3.881467 3.126382 3.274444 5.158449 4.229330 5.814284 5.416073 4.673586 2.491068 6.087124 6.074019 6.212269 3.190212 4.713297 4.738786 4.462451 4.228183 2.766086 4.659235 0.000000 8.225076 4.711699 4.928508 3.102815 2.085240 2.137575 5.298012 4.976534 4.440624 6.496390 4.395128 6.071830 3.110737 5.286819 1.078135 5.579744 5.892873 6.400576 6.680922 6.900523 6.016771 5.145390 7.031106 7.278870 6.373375 3.710496 4.061829 5.180087 6.704770 6.842522 5.604369 3.809537 4.137535 0.000000 4.819176 5.045560 2.753399 2.904647 4.064705 3.991007 4.905021 4.122625 2.662199 6.245166 5.488248 4.525927 2.865780 2.169831 4.518599 1.080476 3.400677 2.118721 3.860287 3.361665 4.313222 2.132625 6.945755 6.281025 6.807167 4.959208 6.039561 6.336174 5.492957 4.422590 3.837647 5.098000 2.467070 5.531685 0.000000 4.839840 4.416352 2.532055 4.405149 4.481062 6.004374 6.164042 4.641502 3.904606 6.970530 6.817813 6.752669 5.383863 2.145479 5.463330 3.384345 1.081806 3.852060 2.137090 3.373282 4.625720 4.518186 8.019746 6.870926 6.935919 6.728757 6.713107 7.888403 7.832212 6.575325 6.645067 4.555970 5.846150 6.037209 4.300322 0.000000 2.854839 7.154492 4.566191 4.956215 5.842610 5.467398 7.311576 6.416945 4.927071 8.636362 7.816441 6.915804 4.708889 3.379147 6.054639 2.136561 3.851107 1.080882 3.388346 2.146865 6.536632 4.535207 9.361254 8.616557 9.151064 7.188871 8.291479 8.677879 7.845357 6.741037 6.171740 7.140272 4.309961 6.892411 2.418951 4.932909 0.000000 2.857140 6.763060 4.464005 5.994184 6.182150 7.106751 8.237672 6.791352 5.722044 9.202566 8.835174 8.560584 6.582200 3.385139 6.831106 3.861855 2.135809 3.387939 1.081047 2.151335 6.770084 6.054034 10.210883 9.078746 9.279911 8.540298 8.833439 9.901328 9.648909 8.327932 8.235875 6.806035 6.852085 7.350640 4.941288 2.455624 4.287069 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6588860 0.1577487 0.1462346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.614966 0.000000 5.916380 2.767139 0.000000 6.944274 2.993721 2.358787 0.000000 7.519769 2.857008 2.985983 1.365467 0.000000 7.601510 4.857094 4.418021 2.190538 2.259361 0.000000 9.407595 2.487206 3.808119 3.176974 3.718975 4.717404 0.000000 8.196691 1.429910 2.370849 2.509141 3.030356 4.532181 1.559754 0.000000 6.818405 2.449085 1.420256 1.459845 2.467278 3.612605 2.629555 1.540814 0.000000 10.588160 2.950187 4.821272 4.607886 4.956611 6.178858 1.541457 2.484634 3.902146 0.000000 9.974943 2.993869 4.564267 3.149534 3.319794 4.029081 1.539276 2.587055 3.307575 2.499852 0.000000 9.267249 3.820514 4.261158 3.623584 4.563416 4.976313 1.538803 2.539377 3.000570 2.504539 2.516466 0.000000 7.014416 4.266378 3.466013 1.345427 2.213531 1.324864 3.900233 3.628863 2.529929 5.426397 3.613135 3.954835 0.000000 4.537993 4.120500 1.383066 2.981268 3.675375 4.638012 5.013968 3.685781 2.429911 6.122259 5.693616 5.208316 3.716755 0.000000 7.856364 4.097529 4.118575 2.096575 1.319816 1.363420 4.555850 4.173510 3.500872 5.866898 3.807533 5.221023 2.103128 4.549039 0.000000 4.033353 5.096850 2.462808 3.230536 4.203219 4.463133 5.426628 4.374513 2.914932 6.690963 6.039706 5.258602 3.459655 1.394979 4.778004 0.000000 4.025102 4.806014 2.342183 4.117644 4.482708 5.635419 6.149763 4.694478 3.650357 7.116349 6.816827 6.494403 4.904626 1.396797 5.354844 2.421213 0.000000 2.732270 6.411799 3.711448 4.481165 5.333234 5.350964 6.818097 5.758578 4.303753 8.078789 7.393510 6.579147 4.517788 2.410889 5.744081 1.395895 2.786830 0.000000 2.734932 6.180673 3.632743 5.158670 5.557321 6.364602 7.404129 6.003008 4.831936 8.430824 8.039079 7.601174 5.702929 2.416215 6.234356 2.800846 1.389253 2.422892 0.000000 1.768425 6.856663 4.148516 5.291843 5.906295 6.226083 7.675756 6.434388 5.077382 8.839176 8.274567 7.621913 5.524941 2.769569 6.391182 2.406671 2.397361 1.387970 1.392559 0.000000 8.181281 2.020211 2.496383 3.383049 4.004075 5.492409 2.147702 1.093294 2.092519 2.587133 3.489354 2.784805 4.474268 3.755322 5.188567 4.494569 4.667255 5.829768 5.960906 6.437857 0.000000 6.714385 3.376915 2.078059 2.055660 3.322727 3.890283 2.824405 2.161493 1.088538 4.133636 3.647989 2.594135 2.613850 2.683875 4.132758 2.693808 4.041623 4.056776 5.053170 5.042598 2.429552 0.000000 11.477006 3.948204 5.801223 5.317056 5.673185 6.634342 2.174137 3.453816 4.757751 1.093520 2.717055 2.747593 5.951442 7.063170 6.424744 7.513385 8.122579 8.897887 9.414267 9.743578 3.611216 4.865728 0.000000 10.464299 3.321396 4.826796 5.082490 5.574404 6.855148 2.187913 2.722056 4.097124 1.094578 3.467586 2.742103 5.955743 6.083720 6.588825 6.670466 7.023629 8.020793 8.312709 8.738050 2.358446 4.205795 1.771023 0.000000 10.886004 2.619292 4.987592 4.841599 4.899891 6.399661 2.189006 2.728018 4.240051 1.092531 2.763558 3.470920 5.796410 6.354089 5.858870 7.099921 7.201438 8.483878 8.565181 9.119229 2.914372 4.711168 1.769159 1.771974 0.000000 9.424187 3.457942 4.445774 2.569404 2.838727 3.035209 2.203456 2.940970 3.125658 3.474105 1.090988 2.750489 2.704663 5.384104 3.044084 5.547027 6.564352 6.835817 7.683654 7.785507 3.930468 3.384046 3.703921 4.342121 3.800655 0.000000 10.231008 2.651699 4.699278 3.389244 3.121145 4.237338 2.190181 2.807860 3.650735 2.789314 1.092579 3.480922 4.045244 5.892762 3.665213 6.433186 6.859556 7.774677 8.129114 8.516119 3.752358 4.251241 3.119389 3.802648 2.606479 1.772614 0.000000 10.946600 3.954577 5.596413 4.157049 4.347590 4.766014 2.159948 3.516489 4.300946 2.671210 1.093759 2.774736 4.424831 6.712935 4.670786 6.972512 7.872319 8.316931 9.082481 9.263097 4.281190 4.486884 2.425781 3.682974 3.025498 1.758260 1.764666 0.000000 10.288105 4.633851 5.346713 4.548333 5.396832 5.628626 2.166779 3.483352 4.067701 2.674641 2.793887 1.093482 4.730201 6.296313 5.927529 6.290444 7.587653 7.582808 8.686810 8.669291 3.708586 3.658924 2.460974 2.979586 3.700934 3.126137 3.802911 2.605467 0.000000 8.977813 4.080651 4.151551 4.101686 5.141907 5.694642 2.189091 2.716211 3.133159 2.810376 3.480707 1.094829 4.539484 5.028406 5.933885 5.082356 6.266835 6.356275 7.335457 7.358685 2.526329 2.562287 3.186880 2.602021 3.804621 3.753196 4.339493 3.793744 1.768919 0.000000 8.676064 4.194204 4.136959 3.129320 4.223709 4.206061 2.196022 2.898271 2.798486 3.473530 2.732776 1.093477 3.140618 4.871644 4.688984 4.687097 6.233539 5.948686 7.229144 7.092215 3.322476 2.206450 3.720292 3.786509 4.339576 2.512926 3.743562 3.085844 1.763356 1.774820 0.000000 8.512137 0.971417 2.913065 2.560289 2.055665 4.160359 2.839156 1.963508 2.525558 3.553004 2.866813 4.162610 3.789177 4.139594 3.249517 5.059656 4.816048 6.335969 6.141643 6.782530 2.810759 3.543752 4.433159 4.107293 3.203632 3.117241 2.360603 3.892494 4.960041 4.599746 4.337909 0.000000 6.879252 4.925051 3.824899 2.132228 3.240517 2.152820 4.152181 4.020097 2.854238 5.687804 4.067297 3.790996 1.078316 3.906026 3.160520 3.303166 5.194561 4.282288 5.868550 5.471921 4.706482 2.497729 6.139529 6.108834 6.231659 3.175887 4.711586 4.745767 4.517225 4.271005 2.806318 4.605343 0.000000 8.503297 4.699563 4.994386 3.137298 2.099129 2.155332 5.358536 5.014375 4.488079 6.550733 4.437992 6.148570 3.144210 5.413336 1.078686 5.716507 6.053389 6.591464 6.888002 7.117796 6.045311 5.186325 7.068480 7.341558 6.406374 3.752656 4.090541 5.217562 6.788382 6.907905 5.669480 3.764502 4.172916 0.000000 4.865003 5.079051 2.769626 2.927142 4.123643 4.039624 4.914321 4.132818 2.672118 6.260073 5.490139 4.521288 2.890786 2.172003 4.588816 1.080566 3.413350 2.132774 3.881030 3.375057 4.328963 2.127120 6.973445 6.288981 6.795676 4.932768 6.036192 6.332193 5.491585 4.406744 3.826140 5.045385 2.468812 5.606711 0.000000 4.886921 4.487003 2.524889 4.449161 4.571849 6.083399 6.199206 4.663304 3.920473 6.993842 6.872908 6.761846 5.432926 2.144736 5.570933 3.395938 1.083118 3.869846 2.152169 3.385959 4.591857 4.510955 8.047721 6.890052 6.928192 6.755877 6.767897 7.943004 7.844774 6.544556 6.647821 4.543370 5.864140 6.167160 4.304466 0.000000 2.872942 7.232273 4.603117 5.048584 5.989729 5.622118 7.352297 6.456137 4.973682 8.669171 7.877069 6.922506 4.815284 3.391693 6.233846 2.149346 3.869305 1.082476 3.403890 2.151251 6.551961 4.550102 9.407859 8.623758 9.164897 7.234640 8.357441 8.727599 7.853587 6.711760 6.184019 7.136071 4.378800 7.090565 2.446147 4.952315 0.000000 2.877450 6.865804 4.490326 6.088251 6.339852 7.256695 8.297131 6.839743 5.770308 9.244914 8.928389 8.581104 6.683267 3.398374 7.018688 3.883294 2.148712 3.403874 1.082449 2.156500 6.758417 6.066967 10.260920 9.101419 9.298132 8.612190 8.935189 9.989751 9.672016 8.296986 8.256991 6.827474 6.908865 7.572669 4.963438 2.484773 4.298452 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6361424 0.1545673 0.1431517 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1719.7800517085 38 38 38 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 -0.0455094431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1720.1883316648 38 38 38 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 -0.0453926942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1724.5569469264 38 38 38 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 -0.0460128689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1720.5991686649 38 38 38 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 -0.0454729755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.5274263189 38 38 38 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 -0.0456516679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1722.0032503029 38 38 38 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 -0.0456693067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1722.5037301953 38 38 38 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 -0.0457087168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1722.3970111543 38 38 38 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 -0.0456851062 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1722.1703953659 38 38 38 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 -0.0456681181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1722.1363587117 38 38 38 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 -0.0456747017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1722.0454344133 38 38 38 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 -0.0456692182 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.7739492465 38 38 38 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 -0.0456614561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.3964432569 38 38 38 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 -0.0456509852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.5187858124 38 38 38 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 -0.0456518319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.4349804371 38 38 38 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 -0.0456482838 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.3980919906 38 38 38 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 -0.0456508691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.3492938617 38 38 38 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 -0.0456443778 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.3584315621 38 38 38 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 -0.0456452109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.3886331697 38 38 38 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 -0.0456498027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1721.3628569260 38 38 38 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 -0.0456450501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.00473748292 -1319.21769173615 -0.212954253233 -1319.50220551789 -0.284513781738 -1319.51944306605 -0.017237548160 -1319.53033116560 -0.010888099552 -1319.53072166136 -0.000390495762 -1319.53076470933 -0.000043047964 -1319.53076700567 -0.000002296345 -1319.53076720425 -0.000000198580 -1319.53076723253 -0.000000028276 -1319.53076723441 -0.000000001884 -1319.53076723468 -0.000000000271 -1319.53076723464 0.000000000046 -1319.53076723462 0.000000000021 -1319.53076723460 0.000000000017 -1319.53076723 15 1.315382594835e+03 -6.568918417232e+03 2.196905121796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. 1.00364946e+00 -2.77264327e-01 1.84089038e+00 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 17 8 8 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 -0.015023557 0.002668577 0.002406582 0.003110021 -0.002185372 -0.013997929 0.003430290 -0.008596473 -0.008667423 -0.001587633 -0.007331114 0.008067638 0.003133095 -0.004322245 -0.018318315 -0.001259474 0.014579776 0.004042102 0.002328109 0.000473741 0.001684061 -0.001950310 -0.004767128 0.012292618 0.006029462 -0.002695285 0.010099972 0.003817022 -0.004252946 -0.001158656 0.001929461 0.005887079 -0.000979210 -0.000971174 0.000302143 0.006304184 -0.001946592 -0.003665271 0.017100493 -0.008523887 0.001528485 0.001448812 0.002870476 0.012896692 -0.011925640 0.002884598 0.001091595 0.005976777 0.000977399 -0.002055192 -0.004444424 -0.000600552 0.001915353 0.004429380 -0.002807819 -0.001436875 -0.004376612 0.007569321 -0.001431391 -0.001204715 -0.000969127 0.000921309 -0.001099559 -0.000147046 0.000171120 -0.002379174 0.001164973 0.000910299 0.000864451 -0.001099178 -0.001110676 0.000490512 -0.000484991 0.000419183 -0.001928741 -0.002040471 -0.000136310 0.000023523 -0.001004372 -0.000770705 -0.001795285 0.001531140 -0.000592895 0.001114719 0.002092922 0.000018120 0.000122135 -0.000806114 -0.001695943 -0.000457386 -0.001052038 0.001162059 -0.000902896 -0.000998157 0.002843882 -0.000889202 -0.000014335 -0.001503498 -0.000449669 0.000090304 0.000417329 -0.000658127 0.001033714 0.000220244 -0.000802205 0.001660646 -0.000261324 -0.000519613 -0.001067662 0.000438025 0.000995913 -0.001298464 -0.000054368 -0.000509093 0.018318315 0.004887952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53442830565 -1319.53444954581 -0.000021240158 -1319.53444956945 -0.000000023645 -1319.53444984870 -0.000000279254 -1319.53444985630 -0.000000007592 -1319.53444985849 -0.000000002198 -1319.53444985872 -0.000000000226 -1319.53444985887 -0.000000000147 -1319.53444985892 -0.000000000052 -1319.53444986 9 1.314778091812e+03 -6.536883001079e+03 2.181245512735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT135832.800S Tue Aug 31 21:59:37 2021 8.48706816e-01 -3.33185435e-01 1.89338788e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5344499 6.85E-9 1.092E-5 -4.8978838,-4.0324759,8.9303597,1.3760793,7.683711,-4.1956035 C01 [X(C14H18Cl1N3O2)] 0.886156 -0.3103184 1.8800701 0.000001635 0.000019710 -0.000002734 -0.000001188 -0.000020785 0.000010446 -0.000001829 -0.000002585 0.000009029 0.000000817 0.000001530 -0.000010343 0.000011343 -0.000013157 -0.000013771 0.000012819 -0.000002743 -0.000028127 -0.000001586 -0.000003964 0.000006832 -0.000000517 -0.000007373 0.000007279 -0.000003459 -0.000002580 0.000001615 -0.000003504 -0.000010801 0.000016555 0.000003053 -0.000005137 -0.000006839 -0.000003321 0.000009742 0.000009913 0.000001960 0.000007037 -0.000018256 0.000000105 0.000001524 0.000003705 0.000000092 -0.000011711 -0.000028724 -0.000000996 0.000013188 -0.000000306 -0.000002443 -0.000003271 0.000008191 0.000001967 0.000019071 -0.000003285 -0.000001823 0.000001110 0.000005590 -0.000003526 0.000012996 -0.000000545 -0.000004607 -0.000004939 0.000019389 -0.000002499 0.000011182 0.000003308 -0.000004351 -0.000006806 0.000015034 -0.000006416 -0.000005837 0.000024671 -0.000003699 -0.000019061 0.000016507 0.000003075 -0.000003593 -0.000012255 0.000002582 -0.000017787 -0.000005642 0.000001448 -0.000006199 -0.000006799 -0.000002971 0.000013652 0.000007163 -0.000004500 0.000014754 0.000015128 0.000000178 0.000015003 -0.000000032 0.000000557 -0.000020975 -0.000001676 0.000004224 0.000015456 -0.000017227 0.000010132 -0.000018814 -0.000032596 0.000001127 0.000020185 -0.000003214 -0.000001990 -0.000012964 0.000011310 0.000000032 0.000028323 -0.000006791 -0.000001923 -0.000003380 0.000007496 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF28 water EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimenol_RR CONF28 water 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 14.2400000 5.6000000 5.6000000 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/censo_results/triadimenol_RR/water/CONF28/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7684 1.4299 0.9714 1.4203 1.3831 1.3655 1.4598 1.3454 1.3198 1.3249 1.3634 1.5598 1.5415 1.5393 1.5388 1.5408 1.0933 1.0885 1.0935 1.0946 1.0925 1.091 1.0926 1.0938 1.0935 1.0948 1.0935 1.0783 1.395 1.3968 1.0787 1.3959 1.0806 1.3893 1.0831 1.388 1.0825 1.3926 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.1866 120.1712 121.6476 109.476 128.7585 102.6481 102.9397 106.4848 113.1874 110.0748 108.4751 108.7985 109.6795 112.5239 111.0019 105.6096 116.0074 106.7779 103.8979 109.9609 106.3177 111.163 113.454 106.632 109.3783 110.0356 111.063 111.2733 108.0726 108.0541 108.229 112.6902 111.5191 109.062 108.5438 107.1797 107.6335 109.6437 111.3292 111.9678 107.8698 107.4729 108.3968 110.2347 122.8386 126.9265 124.8792 114.8206 120.285 114.7002 121.8105 123.4886 119.5026 122.1444 118.3516 120.2821 119.1901 120.5277 119.6527 119.7461 120.6012 119.0381 120.2521 120.7092 119.4221 119.3395 121.2383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -83.557 48.3313 160.318 -67.493 169.3078 50.3562 -16.1758 165.2467 -176.4909 -0.1139 -65.2596 53.6493 174.119 119.122 -121.9691 -1.4994 0.3192 -179.5383 176.3635 -3.4939 -0.1258 -179.8335 -0.3674 179.4828 0.3114 -179.9864 -64.1524 166.4987 51.2698 54.9436 -74.4052 170.3659 178.0767 48.7278 -66.5011 -179.7272 -60.104 60.538 58.1454 177.7687 -61.5894 -61.116 58.5072 179.1492 68.7455 -53.6251 -172.3602 -173.312 64.3173 -54.4177 -54.6056 -176.9762 64.2887 169.2719 49.9871 -71.5352 52.9421 -66.3427 172.135 -65.5643 175.1509 53.6285 56.7222 -64.259 176.8372 -173.1974 65.8214 -53.0824 -56.3513 -177.3325 63.7637 -178.2814 1.293 0.2234 179.7979 178.2142 -1.6376 -0.4345 179.7138 0.03 179.9631 -179.5606 0.3725 0.3842 -179.8952 -179.7661 -0.0454 -179.9498 -0.0766 0.1177 179.9908 179.7429 -0.1304 0.0235 -179.8497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00213 0.00382 0.00397 0.00461 0.00592 0.00795 0.00971 0.01514 0.01709 0.01779 0.01796 0.02042 0.02393 0.02464 0.02631 0.02727 0.02912 0.02964 0.03718 0.04192 0.04375 0.04403 0.04509 0.04537 0.04583 0.04626 0.04682 0.04728 0.05183 0.05311 0.05752 0.05836 0.06895 0.07015 0.07221 0.07295 0.08723 0.10938 0.11144 0.11305 0.11578 0.11799 0.11847 0.11975 0.12321 0.12333 0.13257 0.14067 0.14227 0.14491 0.14621 0.15279 0.15363 0.16739 0.17359 0.17821 0.17890 0.18490 0.19020 0.19244 0.19606 0.20616 0.21447 0.22442 0.23174 0.24277 0.25017 0.25559 0.27031 0.27414 0.27537 0.28867 0.30724 0.31619 0.32707 0.32959 0.33007 0.33118 0.33169 0.33231 0.33392 0.33614 0.33819 0.34026 0.34156 0.34361 0.35338 0.36033 0.36200 0.36272 0.36535 0.36646 0.37259 0.37501 0.38623 0.40430 0.40616 0.42315 0.43590 0.46051 0.46740 0.46923 0.48930 0.50394 0.50638 0.56076 0.59316 Angle between quadratic step and forces= 77.83 degrees. 1 2 0.00015772 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 D91 D92 D93 D94 D95 3.34184 2.70214 1.83571 2.68390 2.61362 2.58036 2.75871 2.54249 2.49409 2.50363 2.57649 2.94751 2.91293 2.90881 2.90792 2.91172 2.06603 2.05704 2.06645 2.06845 2.06458 2.06167 2.06468 2.06690 2.06638 2.06893 2.06637 2.03772 2.63613 2.63956 2.03842 2.63786 2.04197 2.62531 2.04680 2.62288 2.04558 2.63156 2.04553 1.88821 2.09738 2.12315 1.91072 2.24726 1.79155 1.79664 1.85851 1.97549 1.92117 1.89325 1.89889 1.91427 1.96391 1.93735 1.84324 2.02471 1.86363 1.81336 1.91918 1.85559 1.94016 1.98015 1.86108 1.90901 1.92048 1.93842 1.94209 1.88622 1.88590 1.88895 1.96681 1.94638 1.90349 1.89445 1.87064 1.87856 1.91364 1.94306 1.95421 1.88268 1.87576 1.89188 1.92396 2.14394 2.21529 2.17955 2.00400 2.09937 2.00190 2.12599 2.15528 2.08571 2.13182 2.06563 2.09932 2.08026 2.10360 2.08833 2.08996 2.10489 2.07761 2.09880 2.10677 2.08431 2.08287 2.11601 -1.45835 0.84354 2.79808 -1.17798 2.95498 0.87888 -0.28232 2.88410 -3.08035 -0.00199 -1.13899 0.93636 3.03895 2.07907 -2.12876 -0.02617 0.00557 -3.13353 3.07812 -0.06098 -0.00220 -3.13869 -0.00641 3.13257 0.00544 -3.14136 -1.11967 2.90595 0.89483 0.95895 -1.29862 2.97345 3.10802 0.85046 -1.16066 -3.13683 -1.04901 1.05659 1.01483 3.10265 -1.07494 -1.06668 1.02114 3.12674 1.19984 -0.93593 -3.00825 -3.02486 1.12255 -0.94977 -0.95305 -3.08882 1.12205 2.95435 0.87244 -1.24853 0.92401 -1.15790 3.00432 -1.14431 3.05696 0.93599 0.98999 -1.12153 3.08639 -3.02286 1.14880 -0.92646 -0.98352 -3.09504 1.11289 -3.11160 0.02257 0.00390 3.13806 3.11042 -0.02858 -0.00758 3.13660 0.00052 3.14095 -3.13392 0.00650 0.00670 -3.13976 -3.13751 -0.00079 -3.14072 -0.00134 0.00205 3.14143 3.13711 -0.00228 0.00041 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00013 -0.00014 -0.00015 0.00011 0.00011 -0.00003 -0.00003 -0.00008 -0.00007 -0.00007 -0.00009 -0.00007 -0.00008 0.00000 0.00003 0.00001 0.00003 0.00005 -0.00000 0.00003 -0.00000 -0.00005 0.00001 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00011 0.00011 0.00012 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00008 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00003 0.00003 0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00013 -0.00014 -0.00015 0.00011 0.00011 -0.00003 -0.00003 -0.00008 -0.00007 -0.00007 -0.00009 -0.00007 -0.00008 0.00000 0.00003 0.00001 0.00003 0.00005 -0.00000 0.00003 -0.00000 -0.00005 0.00001 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00011 0.00011 0.00012 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00008 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00003 0.00003 0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34183 2.70213 1.83572 2.68389 2.61361 2.58036 2.75871 2.54249 2.49409 2.50363 2.57649 2.94751 2.91293 2.90881 2.90792 2.91172 2.06603 2.05704 2.06645 2.06845 2.06458 2.06167 2.06467 2.06690 2.06638 2.06892 2.06637 2.03772 2.63613 2.63956 2.03842 2.63786 2.04197 2.62531 2.04680 2.62288 2.04558 2.63155 2.04553 1.88822 2.09738 2.12315 1.91072 2.24726 1.79155 1.79664 1.85851 1.97549 1.92116 1.89325 1.89889 1.91427 1.96392 1.93735 1.84324 2.02471 1.86362 1.81336 1.91918 1.85561 1.94016 1.98015 1.86107 1.90901 1.92048 1.93842 1.94208 1.88623 1.88590 1.88895 1.96680 1.94638 1.90349 1.89446 1.87065 1.87856 1.91364 1.94306 1.95420 1.88269 1.87575 1.89188 1.92396 2.14394 2.21529 2.17955 2.00400 2.09936 2.00189 2.12600 2.15528 2.08571 2.13182 2.06563 2.09932 2.08025 2.10361 2.08834 2.08997 2.10488 2.07761 2.09880 2.10677 2.08431 2.08287 2.11600 -1.45839 0.84350 2.79804 -1.17811 2.95484 0.87873 -0.28221 2.88421 -3.08038 -0.00202 -1.13908 0.93629 3.03888 2.07898 -2.12884 -0.02625 0.00557 -3.13351 3.07813 -0.06095 -0.00215 -3.13869 -0.00639 3.13256 0.00539 -3.14135 -1.11956 2.90605 0.89494 0.95906 -1.29851 2.97357 3.10814 0.85057 -1.16055 -3.13675 -1.04892 1.05668 1.01491 3.10273 -1.07485 -1.06660 1.02122 3.12682 1.19991 -0.93586 -3.00818 -3.02478 1.12263 -0.94969 -0.95296 -3.08873 1.12213 2.95438 0.87246 -1.24851 0.92405 -1.15787 3.00435 -1.14429 3.05698 0.93601 0.99003 -1.12150 3.08644 -3.02282 1.14885 -0.92640 -0.98348 -3.09501 1.11293 -3.11159 0.02259 0.00391 3.13809 3.11041 -0.02859 -0.00760 3.13659 0.00052 3.14095 -3.13394 0.00649 0.00671 -3.13976 -3.13751 -0.00079 -3.14072 -0.00134 0.00205 3.14142 3.13711 -0.00227 0.00042 -3.13896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000633 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.724604e-10 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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7684 1.4299 0.9714 1.4203 1.3831 1.3655 1.4598 1.3454 1.3198 1.3249 1.3634 1.5598 1.5415 1.5393 1.5388 1.5408 1.0933 1.0885 1.0935 1.0946 1.0925 1.091 1.0926 1.0938 1.0935 1.0948 1.0935 1.0783 1.395 1.3968 1.0787 1.3959 1.0806 1.3893 1.0831 1.388 1.0825 1.3926 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.1866 120.1712 121.6476 109.476 128.7585 102.6481 102.9397 106.4848 113.1874 110.0748 108.4751 108.7985 109.6795 112.5239 111.0019 105.6096 116.0074 106.7779 103.8979 109.9609 106.3177 111.163 113.454 106.632 109.3783 110.0356 111.063 111.2733 108.0726 108.0541 108.229 112.6902 111.5191 109.062 108.5438 107.1797 107.6335 109.6437 111.3292 111.9678 107.8698 107.4729 108.3968 110.2347 122.8386 126.9265 124.8792 114.8206 120.285 114.7002 121.8105 123.4886 119.5026 122.1444 118.3516 120.2821 119.1901 120.5277 119.6527 119.7461 120.6012 119.0381 120.2521 120.7092 119.4221 119.3395 121.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -83.557 48.3313 160.318 -67.493 169.3078 50.3562 -16.1758 165.2467 -176.4909 -0.1139 -65.2596 53.6493 174.119 119.122 -121.9691 -1.4994 0.3192 -179.5383 176.3635 -3.4939 -0.1258 -179.8335 -0.3674 179.4828 0.3114 -179.9864 -64.1524 166.4987 51.2698 54.9436 -74.4052 170.3659 178.0767 48.7278 -66.5011 -179.7272 -60.104 60.538 58.1454 177.7687 -61.5894 -61.116 58.5072 179.1492 68.7455 -53.6251 -172.3602 -173.312 64.3173 -54.4177 -54.6056 -176.9762 64.2887 169.2719 49.9871 -71.5352 52.9421 -66.3427 172.135 -65.5643 175.1509 53.6285 56.7222 -64.259 176.8372 -173.1974 65.8214 -53.0824 -56.3513 -177.3325 63.7637 -178.2814 1.293 0.2234 179.7979 178.2142 -1.6376 -0.4345 179.7138 0.03 179.9631 -179.5606 0.3725 0.3842 -179.8952 -179.7661 -0.0454 -179.9498 -0.0766 0.1177 179.9908 179.7429 -0.1304 0.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 576 A 556 A 556 881 576 78 78 1721.3628569260 38 38 38 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 -0.0456450501 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.614966 0.000000 5.916380 2.767139 0.000000 6.944274 2.993721 2.358787 0.000000 7.519769 2.857008 2.985983 1.365467 0.000000 7.601510 4.857094 4.418021 2.190538 2.259361 0.000000 9.407595 2.487206 3.808119 3.176974 3.718975 4.717404 0.000000 8.196691 1.429910 2.370849 2.509141 3.030356 4.532181 1.559754 0.000000 6.818405 2.449085 1.420256 1.459845 2.467278 3.612605 2.629555 1.540814 0.000000 10.588160 2.950187 4.821272 4.607886 4.956611 6.178858 1.541457 2.484634 3.902146 0.000000 9.974943 2.993869 4.564267 3.149534 3.319794 4.029081 1.539276 2.587055 3.307575 2.499852 0.000000 9.267249 3.820514 4.261158 3.623584 4.563416 4.976313 1.538803 2.539377 3.000570 2.504539 2.516466 0.000000 7.014416 4.266378 3.466013 1.345427 2.213531 1.324864 3.900233 3.628863 2.529929 5.426397 3.613135 3.954835 0.000000 4.537993 4.120500 1.383066 2.981268 3.675375 4.638012 5.013968 3.685781 2.429911 6.122259 5.693616 5.208316 3.716755 0.000000 7.856364 4.097529 4.118575 2.096575 1.319816 1.363420 4.555850 4.173510 3.500872 5.866898 3.807533 5.221023 2.103128 4.549039 0.000000 4.033353 5.096850 2.462808 3.230536 4.203219 4.463133 5.426628 4.374513 2.914932 6.690963 6.039706 5.258602 3.459655 1.394979 4.778004 0.000000 4.025102 4.806014 2.342183 4.117644 4.482708 5.635419 6.149763 4.694478 3.650357 7.116349 6.816827 6.494403 4.904626 1.396797 5.354844 2.421213 0.000000 2.732270 6.411799 3.711448 4.481165 5.333234 5.350964 6.818097 5.758578 4.303753 8.078789 7.393510 6.579147 4.517788 2.410889 5.744081 1.395895 2.786830 0.000000 2.734932 6.180673 3.632743 5.158670 5.557321 6.364602 7.404129 6.003008 4.831936 8.430824 8.039079 7.601174 5.702929 2.416215 6.234356 2.800846 1.389253 2.422892 0.000000 1.768425 6.856663 4.148516 5.291843 5.906295 6.226083 7.675756 6.434388 5.077382 8.839176 8.274567 7.621913 5.524941 2.769569 6.391182 2.406671 2.397361 1.387970 1.392559 0.000000 8.181281 2.020211 2.496383 3.383049 4.004075 5.492409 2.147702 1.093294 2.092519 2.587133 3.489354 2.784805 4.474268 3.755322 5.188567 4.494569 4.667255 5.829768 5.960906 6.437857 0.000000 6.714385 3.376915 2.078059 2.055660 3.322727 3.890283 2.824405 2.161493 1.088538 4.133636 3.647989 2.594135 2.613850 2.683875 4.132758 2.693808 4.041623 4.056776 5.053170 5.042598 2.429552 0.000000 11.477006 3.948204 5.801223 5.317056 5.673185 6.634342 2.174137 3.453816 4.757751 1.093520 2.717055 2.747593 5.951442 7.063170 6.424744 7.513385 8.122579 8.897887 9.414267 9.743578 3.611216 4.865728 0.000000 10.464299 3.321396 4.826796 5.082490 5.574404 6.855148 2.187913 2.722056 4.097124 1.094578 3.467586 2.742103 5.955743 6.083720 6.588825 6.670466 7.023629 8.020793 8.312709 8.738050 2.358446 4.205795 1.771023 0.000000 10.886004 2.619292 4.987592 4.841599 4.899891 6.399661 2.189006 2.728018 4.240051 1.092531 2.763558 3.470920 5.796410 6.354089 5.858870 7.099921 7.201438 8.483878 8.565181 9.119229 2.914372 4.711168 1.769159 1.771974 0.000000 9.424187 3.457942 4.445774 2.569404 2.838727 3.035209 2.203456 2.940970 3.125658 3.474105 1.090988 2.750489 2.704663 5.384104 3.044084 5.547027 6.564352 6.835817 7.683654 7.785507 3.930468 3.384046 3.703921 4.342121 3.800655 0.000000 10.231008 2.651699 4.699278 3.389244 3.121145 4.237338 2.190181 2.807860 3.650735 2.789314 1.092579 3.480922 4.045244 5.892762 3.665213 6.433186 6.859556 7.774677 8.129114 8.516119 3.752358 4.251241 3.119389 3.802648 2.606479 1.772614 0.000000 10.946600 3.954577 5.596413 4.157049 4.347590 4.766014 2.159948 3.516489 4.300946 2.671210 1.093759 2.774736 4.424831 6.712935 4.670786 6.972512 7.872319 8.316931 9.082481 9.263097 4.281190 4.486884 2.425781 3.682974 3.025498 1.758260 1.764666 0.000000 10.288105 4.633851 5.346713 4.548333 5.396832 5.628626 2.166779 3.483352 4.067701 2.674641 2.793887 1.093482 4.730201 6.296313 5.927529 6.290444 7.587653 7.582808 8.686810 8.669291 3.708586 3.658924 2.460974 2.979586 3.700934 3.126137 3.802911 2.605467 0.000000 8.977813 4.080651 4.151551 4.101686 5.141907 5.694642 2.189091 2.716211 3.133159 2.810376 3.480707 1.094829 4.539484 5.028406 5.933885 5.082356 6.266835 6.356275 7.335457 7.358685 2.526329 2.562287 3.186880 2.602021 3.804621 3.753196 4.339493 3.793744 1.768919 0.000000 8.676064 4.194204 4.136959 3.129320 4.223709 4.206061 2.196022 2.898271 2.798486 3.473530 2.732776 1.093477 3.140618 4.871644 4.688984 4.687097 6.233539 5.948686 7.229144 7.092215 3.322476 2.206450 3.720292 3.786509 4.339576 2.512926 3.743562 3.085844 1.763356 1.774820 0.000000 8.512137 0.971417 2.913065 2.560289 2.055665 4.160359 2.839156 1.963508 2.525558 3.553004 2.866813 4.162610 3.789177 4.139594 3.249517 5.059656 4.816048 6.335969 6.141643 6.782530 2.810759 3.543752 4.433159 4.107293 3.203632 3.117241 2.360603 3.892494 4.960041 4.599746 4.337909 0.000000 6.879252 4.925051 3.824899 2.132228 3.240517 2.152820 4.152181 4.020097 2.854238 5.687804 4.067297 3.790996 1.078316 3.906026 3.160520 3.303166 5.194561 4.282288 5.868550 5.471921 4.706482 2.497729 6.139529 6.108834 6.231659 3.175887 4.711586 4.745767 4.517225 4.271005 2.806318 4.605343 0.000000 8.503297 4.699563 4.994386 3.137298 2.099129 2.155332 5.358536 5.014375 4.488079 6.550733 4.437992 6.148570 3.144210 5.413336 1.078686 5.716507 6.053389 6.591464 6.888002 7.117796 6.045311 5.186325 7.068480 7.341558 6.406374 3.752656 4.090541 5.217562 6.788382 6.907905 5.669480 3.764502 4.172916 0.000000 4.865003 5.079051 2.769626 2.927142 4.123643 4.039624 4.914321 4.132818 2.672118 6.260073 5.490139 4.521288 2.890786 2.172003 4.588816 1.080566 3.413350 2.132774 3.881030 3.375057 4.328963 2.127120 6.973445 6.288981 6.795676 4.932768 6.036192 6.332193 5.491585 4.406744 3.826140 5.045385 2.468812 5.606711 0.000000 4.886921 4.487003 2.524889 4.449161 4.571849 6.083399 6.199206 4.663304 3.920473 6.993842 6.872908 6.761846 5.432926 2.144736 5.570933 3.395938 1.083118 3.869846 2.152169 3.385959 4.591857 4.510955 8.047721 6.890052 6.928192 6.755877 6.767897 7.943004 7.844774 6.544556 6.647821 4.543370 5.864140 6.167160 4.304466 0.000000 2.872942 7.232273 4.603117 5.048584 5.989729 5.622118 7.352297 6.456137 4.973682 8.669171 7.877069 6.922506 4.815284 3.391693 6.233846 2.149346 3.869305 1.082476 3.403890 2.151251 6.551961 4.550102 9.407859 8.623758 9.164897 7.234640 8.357441 8.727599 7.853587 6.711760 6.184019 7.136071 4.378800 7.090565 2.446147 4.952315 0.000000 2.877450 6.865804 4.490326 6.088251 6.339852 7.256695 8.297131 6.839743 5.770308 9.244914 8.928389 8.581104 6.683267 3.398374 7.018688 3.883294 2.148712 3.403874 1.082449 2.156500 6.758417 6.066967 10.260920 9.101419 9.298132 8.612190 8.935189 9.989751 9.672016 8.296986 8.256991 6.827474 6.908865 7.572669 4.963438 2.484773 4.298452 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6361424 0.1545673 0.1431517 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53444985881 -1319.53444985881 0.000000000000 -1319.53444986 2 1.314778090063e+03 -6.536882996901e+03 2.181245510307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.05D+02 7.29D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 2.93D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 2.46D-01 4.29D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.17D-03 2.98D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 2.85D-06 2.18D-04. 98 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 5.53D-09 8.74D-06. 40 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 7.90D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 9.32D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 711 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.470 -5.522 258.721 -8.330 20.447 282.671 321.247 -7.345 269.308 -10.390 27.012 305.346 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74411.800S Tue Aug 31 23:18:07 2021 8.48706480e-01 -3.33185445e-01 1.89338819e+00 3.19469758e+02 -5.52228331e+00 2.58721488e+02 -8.33018461e+00 2.04469777e+01 2.82671159e+02 -7.8819 -0.0026 -0.0025 -0.0022 5.1335 15.5725 17.6106 38.2930 52.0311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3494 37.7895 51.9725 78.5045 83.8140 98.9950 116.7434 150.2715 181.4824 196.2960 216.7257 247.8307 262.2295 284.5485 293.6653 315.6284 319.3233 329.7848 334.1525 376.4930 382.4764 406.1188 417.3132 429.4765 468.3666 492.8383 510.5322 550.1656 561.0572 634.2512 642.7840 655.2331 678.6186 716.0048 723.9617 772.4870 816.2456 823.8568 843.4680 855.3125 893.9714 899.8095 916.9937 938.4675 944.3764 947.7295 957.4574 970.9518 979.9370 987.4599 1014.7509 1017.8361 1040.9828 1048.0632 1067.9611 1094.9563 1105.7861 1136.7386 1140.4059 1194.6382 1211.7135 1215.6544 1226.1842 1231.8987 1246.0224 1267.1602 1296.5605 1317.5990 1322.3431 1324.9429 1360.0801 1365.0176 1393.7057 1397.6650 1405.9163 1422.1025 1425.2989 1432.5640 1448.9964 1469.2197 1475.3912 1478.2674 1481.2901 1497.5774 1504.3863 1510.8375 1511.8446 1540.1737 1616.9216 1626.6369 3017.9409 3021.9264 3036.2096 3061.6421 3082.1876 3085.2339 3089.0505 3091.6694 3097.9242 3117.0663 3131.0855 3193.6367 3201.5240 3207.8566 3227.1806 3265.1994 3271.9831 3659.7696 6.9480 4.2795 3.2666 5.4418 4.7896 5.7600 6.1953 5.9840 5.8188 5.4996 6.1182 1.0659 1.8960 2.9730 2.0748 1.9461 4.6429 2.2482 2.6252 2.9011 3.6628 2.3611 7.0994 3.1163 2.9470 1.1105 2.8660 2.9466 4.5221 4.6700 6.4756 6.6110 3.1057 4.1388 5.3118 4.4889 3.4455 1.3642 1.5677 4.3694 1.4520 3.2650 1.4106 5.9738 1.7665 1.7158 1.3215 1.2372 1.3296 2.9730 5.3284 3.7275 1.6337 1.8304 2.8883 2.7887 2.9915 1.7686 1.4830 1.2980 2.5419 2.4322 1.8600 2.5113 3.8028 2.6597 2.2582 2.5085 2.6543 1.3218 3.9223 1.3015 1.2473 1.2391 1.2335 1.7389 1.2958 2.9942 1.2481 2.4615 1.0475 1.0459 1.0485 1.0627 1.0595 1.0615 2.1818 3.5372 6.2939 6.6057 1.0355 1.0361 1.0384 1.0855 1.1022 1.1013 1.1018 1.1006 1.1014 1.1001 1.0859 1.0897 1.0914 1.0960 1.0927 1.0967 1.1005 1.0671 0.0011 0.0036 0.0052 0.0198 0.0198 0.0333 0.0497 0.0796 0.1129 0.1249 0.1693 0.0386 0.0768 0.1418 0.1054 0.1142 0.2789 0.1441 0.1727 0.2423 0.3157 0.2294 0.7284 0.3387 0.3809 0.1589 0.4401 0.5255 0.8387 1.1068 1.5764 1.6723 0.8427 1.2501 1.6403 1.5782 1.3525 0.5455 0.6571 1.8833 0.6837 1.5575 0.6988 3.0998 0.9282 0.9080 0.7138 0.6872 0.7523 1.7080 3.2327 2.2752 1.0431 1.1846 1.9409 1.9699 2.1552 1.3465 1.1364 1.0914 2.1989 2.1177 1.6476 2.2454 3.4786 2.5162 2.2367 2.5659 2.7345 1.3671 4.2749 1.4288 1.4275 1.4261 1.4365 2.0719 1.5510 3.6204 1.5439 3.1305 1.3434 1.3467 1.3555 1.4043 1.4128 1.4276 2.9382 4.9437 9.6950 10.2979 5.5566 5.5748 5.6401 5.9952 6.1693 6.1763 6.1943 6.1984 6.2278 6.2974 6.2726 6.5481 6.5912 6.6448 6.7048 6.8892 6.9419 8.4212 0.2964 0.8780 0.1123 1.8710 0.6759 0.1349 0.6925 5.2083 3.8540 2.1391 5.7440 0.5165 4.6049 0.3031 0.6610 3.3702 1.4490 5.4049 2.6931 4.6257 5.1397 0.5725 7.3752 0.1238 1.9429 252.6109 20.6828 15.2258 22.7075 23.0123 2.2241 39.1265 76.3328 3.9231 10.8481 38.4528 37.5317 2.1098 140.6398 22.8475 30.0522 60.4401 5.2757 14.9126 0.1624 12.9056 1.1846 6.0900 0.9912 146.3065 67.5832 36.3160 39.6563 101.6782 175.6645 49.5501 109.1412 30.3035 77.6854 147.6316 51.9833 252.8410 30.5799 222.0503 63.5046 0.6469 59.7544 19.6140 30.6077 4.1558 39.0285 4.5204 15.7074 16.7885 1.1286 12.1610 1.2028 0.9093 80.8928 100.8550 1.1163 6.8089 3.8732 13.5739 11.9689 32.4694 274.4924 102.6850 26.3970 13.1098 43.5564 47.6022 38.7568 31.7738 2.1653 113.7346 32.0648 56.4103 73.7181 53.5997 6.3582 2.8024 1.2636 0.4869 2.5763 0.3478 10.6252 371.9020 0.05 0.19 -0.10 -0.03 -0.04 0.01 0.03 -0.15 0.10 -0.06 -0.09 0.06 -0.15 -0.08 0.04 -0.18 -0.09 0.05 0.07 0.06 -0.05 0.05 -0.03 0.02 0.03 -0.09 0.07 0.10 0.10 -0.07 -0.02 0.08 -0.12 0.14 0.09 -0.03 -0.08 -0.10 0.06 0.03 -0.09 0.06 -0.22 -0.08 0.04 0.02 -0.12 0.07 0.05 0.02 0.01 0.02 -0.03 0.02 0.05 0.10 -0.04 0.04 0.07 -0.03 0.12 -0.04 0.04 0.07 -0.10 0.07 0.12 0.17 -0.12 0.17 0.09 -0.01 0.05 0.08 -0.08 -0.05 0.06 -0.12 -0.06 0.05 -0.13 -0.01 0.14 -0.15 0.16 0.15 -0.08 0.20 0.07 0.02 0.11 0.07 -0.03 -0.08 -0.05 -0.00 -0.02 -0.11 0.07 -0.31 -0.07 0.03 0.00 -0.20 0.11 0.06 0.04 0.00 0.01 -0.05 0.03 0.07 0.18 -0.08 0.04 0.04 0.08 0.08 0.03 0.00 0.01 -0.03 -0.04 -0.01 -0.01 -0.07 0.06 -0.03 -0.06 -0.14 0.00 -0.13 -0.02 -0.02 0.06 0.02 0.00 -0.01 0.01 -0.01 -0.04 0.04 0.07 0.00 -0.07 0.04 0.21 -0.07 -0.17 0.04 -0.13 0.01 -0.11 0.02 -0.02 -0.02 -0.02 -0.02 -0.10 0.04 -0.11 0.03 0.00 0.10 -0.05 0.05 -0.09 0.06 0.01 0.11 -0.02 0.03 0.02 0.03 0.01 -0.00 -0.04 0.00 0.01 -0.04 0.00 0.04 0.08 0.07 0.02 -0.13 0.10 0.19 0.02 -0.11 -0.03 0.29 -0.07 0.16 0.23 -0.08 0.03 0.24 -0.10 -0.18 0.08 -0.04 -0.21 -0.06 -0.12 -0.23 0.09 0.07 0.03 0.02 -0.21 0.03 -0.12 0.01 -0.03 -0.10 0.05 -0.19 0.04 -0.02 0.17 -0.09 0.07 -0.16 0.10 -0.01 0.20 -0.03 0.01 -0.04 0.05 0.02 -0.05 0.00 0.00 0.02 -0.06 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 -0.05 -0.08 0.15 0.06 -0.05 -0.12 -0.05 0.19 0.02 -0.03 -0.02 -0.00 0.00 0.02 -0.05 -0.00 0.01 0.01 0.01 -0.10 0.01 0.00 0.16 -0.09 0.02 -0.12 0.04 0.00 0.15 -0.06 0.01 -0.00 0.01 -0.00 -0.01 0.03 -0.03 -0.02 -0.03 -0.04 -0.04 0.13 -0.09 -0.03 0.29 -0.05 -0.23 0.15 0.07 0.02 -0.27 0.14 -0.19 -0.13 0.03 -0.02 -0.07 -0.06 0.19 0.03 -0.11 0.24 0.10 -0.00 0.26 -0.08 0.04 -0.05 -0.02 -0.05 -0.03 -0.01 0.00 0.02 0.03 0.02 -0.19 0.04 -0.01 0.26 -0.14 0.02 -0.22 0.09 -0.00 0.25 -0.09 0.07 0.14 0.07 0.11 0.10 -0.06 0.01 -0.03 -0.15 -0.04 -0.03 -0.04 -0.09 0.04 -0.02 0.01 -0.05 0.10 -0.04 0.03 0.03 0.02 0.02 -0.08 -0.02 -0.04 -0.11 -0.03 0.00 0.15 0.00 0.01 0.03 -0.17 0.08 0.01 0.02 -0.08 0.03 0.01 -0.10 -0.08 -0.06 0.03 0.06 0.07 -0.02 -0.10 -0.05 -0.21 0.01 0.09 0.03 -0.05 -0.04 -0.17 0.06 0.03 -0.03 0.02 0.04 0.01 -0.14 -0.04 -0.09 -0.12 -0.06 0.03 0.19 -0.05 0.02 0.20 0.03 -0.07 0.16 -0.03 0.03 -0.08 0.12 -0.04 0.04 -0.05 0.03 0.13 -0.21 0.04 0.08 -0.24 0.11 -0.01 -0.15 0.12 -0.05 0.07 0.10 -0.03 0.07 -0.14 0.03 -0.09 0.08 0.10 0.10 0.02 -0.14 -0.11 -0.30 0.03 0.14 0.11 -0.07 -0.08 -0.23 0.13 -0.03 0.03 0.02 -0.03 -0.07 0.01 -0.04 -0.05 -0.03 -0.04 -0.05 -0.02 0.07 -0.05 0.00 0.25 -0.06 0.04 -0.04 0.11 -0.00 -0.02 -0.01 0.01 -0.06 -0.04 -0.02 0.05 0.20 -0.02 -0.14 0.16 0.00 -0.01 0.09 0.00 0.07 -0.05 0.00 -0.04 -0.05 -0.03 0.25 -0.06 0.04 -0.03 -0.10 -0.00 -0.05 0.01 -0.04 -0.02 -0.08 0.02 -0.05 0.03 -0.02 -0.04 -0.02 0.00 0.04 -0.01 0.07 -0.07 -0.04 -0.02 0.03 0.26 0.01 0.13 0.17 -0.06 0.07 0.26 -0.01 -0.12 0.11 0.13 -0.26 0.23 -0.01 -0.09 0.17 -0.10 -0.01 0.19 -0.01 0.09 0.04 0.01 -0.09 0.02 0.00 -0.02 -0.08 -0.02 0.02 -0.05 -0.01 0.37 -0.07 0.07 -0.02 -0.13 -0.00 -0.07 0.04 -0.06 -0.01 -0.11 0.04 -0.06 0.08 -0.03 -0.01 0.10 -0.07 -0.03 0.03 -0.03 -0.01 0.01 0.03 0.01 0.05 -0.01 0.29 0.06 0.06 -0.14 0.05 -0.01 0.01 -0.00 -0.05 -0.01 0.03 -0.03 0.00 0.05 -0.00 -0.04 -0.06 -0.04 0.07 -0.03 -0.07 0.02 0.04 -0.04 -0.24 0.05 -0.05 -0.02 -0.08 0.07 0.20 0.06 0.06 -0.03 -0.12 0.08 -0.01 -0.13 0.08 -0.04 -0.11 0.06 -0.01 -0.12 0.06 -0.02 -0.08 0.04 -0.03 0.04 -0.03 0.02 0.06 -0.00 -0.02 -0.08 -0.07 -0.08 -0.03 -0.00 -0.06 -0.10 -0.05 0.08 -0.00 -0.12 0.10 -0.07 -0.07 0.06 -0.05 -0.05 0.03 0.02 -0.05 -0.01 0.07 -0.02 0.06 0.07 -0.06 0.05 0.05 0.00 -0.49 0.05 -0.11 0.38 0.06 0.12 -0.04 -0.12 0.09 -0.00 -0.13 0.09 -0.05 -0.11 0.06 -0.00 -0.12 0.05 -0.01 0.05 -0.10 0.01 0.18 -0.01 0.00 -0.02 0.08 -0.05 0.06 -0.04 -0.19 0.02 -0.09 0.22 0.06 -0.06 -0.01 -0.01 0.01 -0.01 0.08 -0.02 -0.00 0.06 0.02 -0.07 -0.07 0.01 0.06 -0.04 0.04 -0.04 -0.03 0.00 0.20 0.08 -0.02 -0.01 -0.08 0.10 -0.03 0.03 -0.10 -0.03 -0.20 0.14 0.02 -0.01 0.05 -0.04 -0.22 0.12 0.02 0.00 0.01 -0.01 -0.09 0.04 -0.03 0.07 -0.10 0.05 0.11 0.03 -0.05 -0.12 -0.01 -0.13 -0.05 0.02 -0.09 -0.10 0.00 0.06 -0.02 -0.02 0.14 -0.06 0.05 0.03 -0.06 0.11 -0.05 -0.15 0.02 -0.14 0.01 -0.03 0.03 0.02 0.02 -0.11 0.18 0.03 0.34 0.10 0.02 -0.09 0.00 -0.14 -0.03 -0.22 0.15 0.06 0.08 0.02 -0.08 -0.30 0.14 0.05 0.10 -0.05 -0.06 -0.08 0.01 0.10 0.30 -0.08 -0.03 -0.18 0.13 -0.06 -0.09 -0.02 0.06 -0.10 0.00 0.02 -0.10 -0.02 0.03 0.02 -0.02 0.06 0.05 -0.11 0.02 -0.09 0.01 0.02 -0.01 0.05 0.09 0.00 0.00 -0.05 0.05 -0.04 -0.07 -0.09 -0.04 -0.02 -0.00 0.07 0.11 -0.11 -0.00 -0.04 0.09 0.03 -0.01 0.05 0.04 -0.04 0.16 -0.02 -0.01 0.11 -0.00 -0.03 0.11 -0.02 0.14 0.01 -0.27 0.12 -0.08 0.02 0.04 0.04 0.01 0.03 0.02 0.15 -0.00 -0.11 0.04 0.03 0.03 -0.15 0.26 -0.05 0.02 0.00 0.03 0.16 -0.07 -0.08 0.01 -0.18 0.11 -0.06 0.04 0.13 -0.06 -0.11 0.32 0.06 -0.15 -0.07 -0.05 0.21 -0.12 0.02 -0.06 0.07 0.06 -0.00 0.02 0.06 -0.05 0.19 -0.04 0.00 0.10 -0.02 0.14 -0.01 0.07 -0.18 0.14 0.08 0.03 -0.08 0.03 -0.16 0.02 0.07 -0.04 -0.06 0.06 0.05 0.04 -0.05 -0.06 0.00 0.01 -0.09 0.06 0.09 -0.09 0.02 0.11 -0.16 -0.06 -0.09 -0.04 -0.02 -0.02 0.03 0.01 0.03 -0.10 0.09 0.01 0.04 -0.07 -0.08 0.09 -0.05 -0.01 0.08 -0.03 -0.10 0.05 -0.05 -0.10 0.11 0.03 -0.09 0.06 -0.00 -0.09 0.10 0.02 -0.08 -0.09 0.06 0.06 -0.12 0.01 0.10 -0.08 -0.11 -0.22 -0.20 -0.03 -0.01 -0.31 -0.11 -0.12 -0.02 -0.01 0.02 -0.10 -0.02 -0.03 -0.01 -0.03 -0.07 0.07 -0.00 -0.03 0.03 0.02 0.06 0.06 0.02 0.06 -0.33 0.14 0.13 -0.18 0.18 0.01 0.21 -0.12 -0.05 0.10 -0.06 -0.11 0.05 -0.07 -0.09 0.11 0.04 -0.10 0.04 0.01 -0.07 -0.10 0.07 0.08 0.12 0.13 0.09 -0.02 0.07 -0.10 0.02 -0.02 0.07 -0.01 -0.08 0.03 -0.00 -0.00 -0.06 0.11 -0.00 0.05 0.05 0.03 0.07 -0.02 -0.01 0.03 0.06 -0.03 -0.04 0.15 -0.02 0.03 0.26 0.01 0.08 0.02 0.03 0.01 -0.06 -0.01 -0.12 -0.02 -0.07 -0.05 -0.08 -0.04 -0.11 -0.11 -0.02 -0.09 -0.07 -0.08 -0.06 -0.12 -0.05 -0.05 -0.12 -0.06 -0.03 0.07 0.02 0.02 -0.09 -0.07 0.01 0.11 -0.05 -0.12 0.06 -0.02 -0.00 -0.04 -0.04 -0.06 0.16 -0.00 0.01 0.16 -0.05 0.03 0.15 -0.04 0.03 0.31 0.17 -0.02 0.42 -0.04 0.16 0.18 -0.06 0.10 -0.03 0.12 0.13 0.03 0.08 0.03 -0.04 -0.11 -0.09 -0.07 -0.03 -0.12 -0.15 -0.02 -0.11 -0.04 -0.09 -0.05 -0.13 -0.05 -0.04 0.02 0.02 -0.06 -0.07 0.14 -0.05 0.01 0.21 -0.11 0.17 -0.07 0.20 0.09 -0.21 0.13 -0.05 -0.03 -0.12 -0.06 0.01 -0.03 -0.02 -0.03 -0.06 0.01 -0.07 0.07 -0.01 0.05 0.02 -0.08 0.03 -0.04 -0.14 0.03 -0.05 0.07 0.03 0.07 0.02 0.11 -0.01 -0.04 -0.18 -0.07 0.03 0.04 0.02 0.02 0.04 0.02 0.02 -0.07 0.07 0.02 -0.06 0.06 0.02 -0.08 0.07 0.03 -0.06 -0.15 -0.05 -0.22 0.03 -0.02 0.12 0.02 0.04 0.05 0.07 -0.01 0.01 0.02 -0.03 0.03 0.05 -0.18 0.06 -0.05 -0.03 -0.00 -0.13 -0.17 -0.03 0.00 -0.21 0.06 -0.08 -0.10 0.06 -0.07 -0.33 0.14 0.04 0.09 0.15 0.10 -0.11 -0.28 -0.18 0.03 0.08 0.01 0.03 0.07 0.01 0.01 -0.09 0.08 0.02 -0.09 0.07 -0.00 0.00 0.01 -0.02 -0.03 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 -0.01 0.01 0.00 0.00 0.00 0.02 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.03 -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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.17 0.31 -0.37 0.23 0.06 0.41 -0.33 -0.27 -0.10 -0.12 0.01 -0.18 0.22 -0.07 0.05 -0.12 0.10 0.23 0.00 -0.25 0.00 -0.19 0.05 -0.06 0.15 0.07 0.04 0.02 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.05 -0.07 -0.06 -0.02 0.01 -0.01 0.04 0.00 0.01 0.05 -0.00 -0.02 0.04 0.01 0.03 -0.02 0.03 0.02 -0.03 0.01 0.02 -0.00 0.01 0.01 0.04 0.07 0.05 -0.01 0.12 0.00 0.02 -0.09 -0.01 -0.05 0.01 0.04 0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.03 -0.02 -0.02 0.00 -0.02 -0.03 -0.03 -0.02 -0.05 -0.01 -0.01 -0.05 -0.02 -0.01 -0.05 0.03 0.02 0.05 0.02 0.00 0.04 -0.06 -0.11 0.25 -0.03 0.00 -0.33 0.32 0.29 0.05 0.05 0.05 -0.21 0.38 -0.10 0.05 -0.01 0.02 0.25 -0.13 -0.26 0.03 -0.33 0.09 -0.15 0.07 0.12 -0.06 0.03 -0.06 -0.04 0.01 0.08 0.03 -0.01 -0.04 -0.03 -0.04 -0.01 -0.02 0.01 -0.02 -0.02 -0.04 -0.02 -0.05 0.01 -0.01 -0.07 -0.01 0.03 0.09 -0.03 0.05 -0.03 0.02 -0.04 0.11 0.11 0.02 0.00 0.07 0.05 -0.00 -0.03 0.04 -0.00 -0.00 -0.03 -0.01 0.01 -0.03 -0.03 0.06 0.01 0.03 0.06 -0.01 0.09 -0.09 -0.01 -0.06 -0.04 -0.04 -0.02 0.07 0.02 0.00 -0.00 -0.05 0.02 -0.03 0.05 -0.01 -0.06 -0.04 -0.01 0.03 -0.04 -0.02 -0.07 -0.03 -0.10 0.01 -0.01 -0.11 -0.04 -0.01 -0.12 0.00 -0.03 -0.07 0.09 0.07 0.05 0.07 0.15 0.02 0.14 0.00 0.29 0.00 -0.18 0.08 0.04 -0.05 0.27 -0.49 0.12 -0.11 0.10 -0.06 -0.42 -0.06 -0.03 0.01 -0.03 -0.05 -0.05 -0.06 -0.06 -0.02 -0.10 0.05 0.01 0.11 0.01 0.01 -0.10 0.07 -0.02 -0.09 -0.01 0.01 0.08 -0.05 -0.00 -0.11 -0.03 -0.11 0.05 -0.00 -0.16 0.01 -0.00 -0.01 0.00 0.03 -0.01 -0.00 0.02 -0.01 -0.09 0.03 0.03 -0.05 0.00 0.02 0.04 0.05 -0.01 0.01 -0.06 -0.01 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.14 0.01 0.11 -0.06 -0.06 -0.10 0.01 -0.09 -0.02 -0.06 0.07 0.01 -0.00 0.02 -0.01 0.04 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.04 -0.02 -0.05 -0.02 -0.01 0.01 0.06 0.15 0.20 0.24 -0.02 0.12 0.26 -0.01 0.13 -0.20 -0.06 -0.37 0.13 -0.23 -0.09 -0.17 0.13 0.06 -0.01 0.21 -0.00 0.30 -0.24 -0.02 -0.24 -0.28 -0.04 -0.06 0.03 0.01 -0.09 0.11 0.01 0.10 -0.02 -0.01 0.01 0.01 -0.01 -0.00 0.02 -0.00 0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.16 -0.04 0.02 0.01 0.01 -0.02 -0.08 0.03 0.05 -0.05 -0.02 0.05 0.02 0.04 -0.01 0.02 -0.01 -0.00 0.03 0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.01 -0.05 -0.00 -0.08 -0.01 -0.03 -0.01 -0.05 0.07 0.03 0.00 -0.02 -0.01 0.02 -0.02 -0.00 0.01 -0.02 -0.00 -0.01 -0.02 0.01 0.01 0.02 0.01 -0.01 0.02 0.02 -0.00 0.04 0.01 -0.01 0.01 0.01 0.01 -0.04 -0.00 0.01 -0.03 0.01 0.01 -0.02 -0.03 0.04 0.00 -0.00 0.03 -0.03 0.14 -0.35 0.05 -0.12 0.09 -0.02 -0.35 -0.00 -0.49 0.02 -0.42 0.16 -0.10 0.32 0.20 0.05 0.05 -0.07 -0.04 -0.08 0.12 0.03 0.07 -0.05 -0.02 0.02 -0.03 -0.01 -0.04 -0.03 0.00 0.04 0.02 0.01 -0.02 0.03 0.02 -0.05 -0.07 -0.02 -0.06 -0.03 -0.03 0.02 0.04 -0.10 0.06 0.03 0.08 0.02 -0.01 0.05 -0.01 0.06 -0.04 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.02 0.08 0.01 0.05 -0.03 -0.01 -0.03 0.05 0.08 0.04 -0.01 -0.20 0.02 -0.03 0.00 -0.03 0.03 -0.19 0.03 -0.07 -0.18 0.06 0.06 0.10 0.01 -0.03 0.16 0.02 0.02 0.27 -0.02 0.02 0.01 0.01 -0.05 -0.07 -0.03 0.05 0.10 -0.09 0.06 0.03 0.19 -0.09 -0.13 -0.00 0.13 0.03 0.12 0.06 0.08 0.05 0.10 -0.08 0.04 -0.06 0.26 0.00 0.22 -0.13 -0.03 -0.25 -0.16 -0.07 -0.01 -0.02 -0.04 0.07 0.13 0.05 -0.07 -0.03 -0.07 0.08 -0.25 0.01 -0.15 -0.27 0.07 0.14 0.13 0.02 -0.06 0.24 0.02 -0.01 0.01 -0.02 -0.12 -0.04 -0.05 0.00 -0.03 -0.01 -0.08 0.00 -0.01 -0.05 -0.01 -0.00 0.02 -0.00 0.00 0.07 0.02 -0.02 0.03 0.03 -0.02 -0.01 0.00 -0.00 0.07 -0.02 0.08 0.15 0.02 0.07 -0.01 -0.02 -0.04 -0.06 0.01 -0.00 0.01 0.04 -0.04 0.02 -0.01 0.01 0.02 0.04 -0.03 -0.01 0.05 -0.03 0.02 -0.01 0.02 -0.01 -0.03 0.04 -0.00 -0.05 0.05 0.06 0.04 0.03 -0.01 -0.01 -0.01 0.10 0.10 -0.00 0.11 0.02 0.30 0.01 -0.22 0.06 0.33 0.01 0.47 -0.21 0.25 0.04 0.33 -0.20 -0.24 -0.05 -0.02 0.02 0.00 -0.04 -0.11 -0.05 -0.05 -0.05 -0.07 -0.03 -0.06 -0.08 0.01 -0.01 0.07 -0.02 0.01 0.03 0.04 -0.04 -0.03 0.08 -0.04 0.04 -0.01 0.03 -0.03 -0.04 0.06 0.02 0.02 0.03 0.16 -0.10 -0.07 -0.00 0.00 0.05 -0.06 0.01 0.07 -0.04 -0.05 0.06 0.02 0.03 -0.02 -0.02 0.03 -0.04 0.03 0.03 -0.07 0.02 0.01 -0.01 -0.10 -0.04 -0.05 0.02 0.04 0.05 -0.06 0.03 -0.06 -0.03 0.06 0.04 0.00 0.03 0.04 0.01 -0.04 -0.00 -0.03 0.03 0.03 0.04 0.01 0.01 -0.05 -0.02 -0.03 0.02 -0.03 -0.05 -0.01 -0.04 -0.05 0.01 0.04 -0.02 0.08 -0.06 -0.01 -0.02 -0.04 -0.19 -0.13 0.01 0.11 -0.24 -0.18 -0.08 0.01 0.02 0.08 0.08 0.12 0.07 -0.01 -0.00 0.12 -0.10 0.43 -0.03 0.30 -0.14 -0.02 -0.37 -0.19 -0.13 0.24 -0.12 -0.14 -0.04 0.12 0.05 0.04 -0.09 -0.04 -0.07 0.05 0.05 0.10 0.03 0.03 -0.10 -0.02 -0.05 0.06 -0.04 -0.08 0.05 -0.01 0.02 -0.06 -0.02 -0.11 -0.03 0.12 -0.06 -0.05 -0.01 -0.01 -0.04 -0.02 -0.01 0.02 -0.02 0.00 0.02 -0.03 -0.03 -0.01 -0.01 -0.08 -0.01 0.00 -0.04 0.03 -0.07 0.09 -0.07 0.03 0.11 0.17 0.05 0.01 -0.04 -0.01 -0.01 -0.02 0.01 0.07 0.02 -0.03 0.00 -0.04 -0.01 0.08 0.02 -0.04 0.06 -0.05 0.00 -0.02 0.02 0.00 -0.06 0.01 0.04 -0.08 -0.02 -0.01 -0.09 0.03 -0.05 -0.04 -0.05 -0.12 0.24 -0.07 -0.04 0.07 0.20 -0.11 0.13 -0.19 -0.08 0.15 0.01 0.18 0.14 -0.14 0.09 0.22 0.27 -0.16 -0.15 -0.02 0.17 0.13 0.42 0.21 0.08 -0.02 -0.00 -0.09 -0.06 -0.01 -0.01 0.06 -0.03 0.01 -0.08 -0.01 0.11 0.10 -0.07 0.10 -0.13 -0.02 -0.04 0.05 -0.01 -0.08 0.09 -0.01 0.02 0.03 0.02 0.09 -0.06 0.15 -0.07 -0.04 -0.03 -0.06 -0.04 -0.02 -0.05 0.01 -0.07 0.02 0.00 0.02 0.05 -0.02 0.02 0.06 -0.06 0.01 -0.02 0.04 0.09 -0.04 0.14 -0.06 -0.08 -0.08 -0.05 0.02 -0.04 -0.09 -0.03 -0.04 0.03 0.10 0.01 -0.03 0.01 -0.06 -0.00 0.11 0.02 -0.05 0.07 -0.08 0.01 -0.02 0.02 0.00 -0.07 0.01 0.05 -0.10 -0.01 0.01 0.07 -0.12 0.02 -0.03 0.09 0.21 -0.16 0.20 0.05 -0.01 -0.08 0.13 -0.07 0.34 0.08 -0.01 -0.04 -0.16 -0.12 0.27 -0.21 -0.29 -0.14 -0.03 0.12 -0.05 -0.10 -0.09 -0.18 -0.12 0.01 -0.04 0.01 0.07 -0.07 -0.13 -0.05 0.05 0.00 0.05 -0.12 0.01 0.15 0.12 -0.08 0.13 -0.18 -0.02 -0.05 0.06 -0.01 -0.10 0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 0.04 -0.01 0.00 -0.14 0.00 -0.02 -0.08 -0.02 -0.01 -0.02 0.00 0.13 -0.00 -0.11 -0.02 -0.13 0.10 -0.05 0.16 0.01 -0.01 0.04 0.00 -0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.07 -0.08 -0.08 -0.02 -0.01 0.00 0.16 0.15 -0.20 0.36 -0.09 -0.15 0.02 0.13 -0.13 -0.01 -0.18 0.24 -0.07 0.01 0.11 -0.00 -0.19 0.07 -0.08 0.32 0.04 -0.10 0.26 0.29 -0.03 0.30 -0.26 0.04 0.04 0.06 -0.01 0.06 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 0.24 -0.04 -0.06 0.08 -0.02 -0.06 -0.20 -0.10 0.12 0.09 0.02 0.06 0.08 0.01 0.05 -0.03 0.06 -0.02 -0.05 0.05 -0.01 -0.06 -0.00 -0.06 -0.09 -0.02 -0.01 -0.02 0.06 0.08 0.06 0.02 -0.01 0.09 -0.06 0.01 0.09 0.07 0.03 -0.23 -0.02 -0.04 -0.04 0.03 -0.02 -0.10 0.01 -0.02 -0.21 0.01 -0.10 -0.04 0.04 0.08 -0.17 0.00 0.01 0.03 -0.02 0.06 -0.01 -0.01 -0.08 0.02 -0.02 0.01 -0.07 0.12 0.14 -0.01 0.07 0.11 0.06 0.00 0.09 0.16 0.09 -0.01 0.07 -0.01 -0.02 0.08 -0.10 -0.03 0.17 -0.19 -0.11 0.07 -0.06 -0.04 0.18 -0.06 0.19 0.27 0.00 -0.05 0.15 0.10 0.05 -0.12 0.01 -0.06 0.02 -0.03 -0.11 -0.22 0.04 -0.11 -0.07 0.07 0.05 -0.29 0.07 0.11 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 -0.01 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 -0.01 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.02 0.22 -0.10 -0.02 -0.19 0.08 -0.01 -0.19 0.09 0.01 0.19 -0.07 0.00 -0.01 0.01 0.01 -0.00 -0.00 -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 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.39 -0.17 -0.05 -0.41 0.16 -0.02 -0.45 0.20 0.02 0.41 -0.16 -0.05 0.01 0.01 -0.01 -0.03 -0.14 0.01 -0.05 -0.02 -0.01 0.01 0.03 -0.01 0.00 0.03 -0.00 0.03 -0.01 -0.13 0.01 0.09 -0.04 -0.01 -0.10 0.01 -0.02 -0.06 -0.06 0.15 0.02 0.06 -0.11 -0.01 0.05 -0.02 0.17 -0.01 0.04 0.02 0.04 -0.02 0.03 0.00 0.00 -0.00 0.04 0.02 0.01 0.05 0.01 0.02 0.02 -0.01 -0.02 0.04 0.00 -0.01 0.00 -0.04 -0.00 -0.04 -0.01 -0.12 0.08 -0.08 -0.06 -0.06 0.25 -0.03 0.10 0.08 -0.05 -0.12 0.28 0.01 0.26 0.07 -0.06 0.02 -0.28 -0.03 0.13 -0.28 -0.10 0.18 -0.07 -0.03 0.09 -0.01 0.25 0.15 -0.00 0.32 -0.25 -0.07 -0.19 -0.01 0.08 0.02 0.02 -0.02 -0.02 0.02 0.07 0.01 0.08 0.05 0.01 0.02 0.02 -0.03 0.08 0.03 -0.05 -0.02 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.03 0.00 -0.07 -0.02 -0.01 0.01 -0.02 0.06 0.02 0.03 0.01 0.02 0.01 0.02 0.01 0.04 0.01 0.02 -0.02 0.00 -0.02 0.02 -0.06 -0.06 0.03 -0.02 -0.03 0.01 -0.00 0.01 0.04 0.00 0.03 0.95 0.17 0.15 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.01 0.02 0.11 -0.00 -0.00 -0.01 -0.02 -0.02 -0.02 0.01 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.02 -0.03 0.05 0.05 0.04 -0.01 0.03 0.00 -0.00 -0.03 -0.00 -0.01 0.00 0.03 -0.02 -0.03 -0.00 0.01 0.21 -0.13 0.01 -0.02 0.00 -0.01 -0.06 -0.03 -0.01 -0.04 -0.04 0.01 -0.07 0.05 -0.01 -0.07 0.05 0.03 0.21 -0.07 -0.03 0.02 -0.04 0.13 0.07 0.06 -0.01 0.04 -0.02 0.02 0.01 -0.01 -0.03 0.05 -0.00 0.03 -0.00 -0.01 -0.01 -0.05 -0.01 0.01 -0.04 -0.02 0.01 0.03 -0.00 0.02 -0.01 0.06 -0.00 -0.00 0.05 0.07 -0.01 -0.06 -0.05 -0.05 -0.01 0.02 -0.01 0.02 0.03 -0.40 0.06 -0.08 -0.39 0.09 0.02 -0.41 0.20 -0.07 -0.42 0.22 0.04 -0.01 -0.01 -0.09 -0.01 -0.11 0.03 0.03 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.14 0.01 0.14 0.12 0.06 -0.04 0.09 0.02 -0.01 0.03 -0.07 -0.06 -0.03 0.04 -0.04 -0.06 -0.01 0.20 -0.02 -0.00 0.00 -0.02 -0.03 0.00 0.01 -0.02 0.00 -0.05 -0.00 -0.02 -0.05 -0.00 -0.00 -0.04 0.02 0.00 -0.05 0.02 0.01 -0.03 -0.02 0.02 0.14 0.06 -0.05 0.11 -0.02 -0.01 0.16 -0.29 -0.21 -0.08 -0.06 -0.16 -0.18 0.06 -0.10 -0.17 -0.02 -0.17 -0.17 -0.15 -0.09 -0.00 0.35 -0.17 -0.15 0.04 0.35 -0.07 -0.02 0.12 -0.16 -0.03 0.09 0.22 0.02 -0.10 -0.04 0.00 -0.00 0.03 -0.02 0.00 -0.04 0.04 -0.03 -0.08 0.04 -0.03 -0.03 0.07 -0.02 -0.06 0.09 -0.00 -0.01 0.00 -0.00 0.05 -0.02 -0.04 0.05 0.22 0.16 0.01 0.01 -0.04 -0.04 -0.06 -0.05 0.00 -0.11 0.03 -0.07 -0.03 -0.04 -0.04 0.08 -0.03 0.07 0.19 0.11 -0.01 0.04 0.02 -0.01 -0.07 0.02 0.01 0.01 -0.03 -0.05 -0.10 -0.01 -0.03 -0.14 -0.03 0.02 -0.07 0.02 -0.04 -0.05 -0.11 -0.00 -0.08 -0.11 0.02 0.07 0.02 0.02 0.07 0.01 0.01 -0.10 0.10 -0.17 0.11 -0.00 0.20 0.23 0.14 -0.05 0.16 0.05 0.09 0.01 0.04 0.04 0.03 0.03 0.03 -0.04 0.05 0.01 -0.04 0.03 -0.02 -0.15 0.04 0.06 0.05 -0.12 0.05 0.01 0.05 0.03 0.02 0.00 -0.07 -0.06 -0.15 -0.08 -0.19 -0.04 0.05 -0.04 0.07 0.06 0.06 -0.24 -0.08 0.12 -0.23 0.13 0.30 -0.05 -0.03 0.36 -0.03 -0.03 0.00 -0.00 0.02 -0.02 -0.03 -0.07 -0.03 0.01 -0.18 0.04 -0.04 0.19 -0.07 0.05 -0.11 -0.06 -0.01 0.04 -0.02 0.02 -0.06 0.22 0.01 -0.09 0.18 -0.05 0.08 -0.05 -0.01 -0.02 -0.03 0.00 -0.00 0.00 0.03 0.17 -0.04 0.07 -0.01 0.02 0.04 -0.04 -0.07 -0.00 0.14 0.02 0.06 -0.04 0.03 0.04 0.12 -0.04 -0.06 -0.06 -0.03 -0.06 0.05 -0.01 -0.05 -0.18 0.26 0.08 -0.06 0.16 -0.05 0.07 0.01 -0.01 0.14 -0.07 -0.00 0.09 -0.05 -0.01 -0.11 -0.09 -0.01 -0.09 -0.06 -0.01 -0.02 0.11 -0.03 -0.03 0.03 0.08 -0.02 0.02 0.04 -0.02 0.02 -0.05 -0.06 -0.08 -0.22 0.55 -0.10 0.15 -0.09 -0.06 -0.01 0.12 0.02 0.08 0.04 0.03 0.08 0.07 -0.07 -0.06 -0.04 -0.06 -0.07 -0.03 0.01 0.03 0.01 -0.00 -0.02 -0.08 -0.03 -0.04 -0.11 0.00 -0.02 0.10 0.00 0.04 -0.06 0.02 -0.02 0.04 0.00 0.02 -0.03 0.02 -0.01 -0.12 -0.03 -0.06 0.05 -0.04 -0.01 0.01 0.04 -0.01 -0.00 -0.00 0.04 0.11 0.01 0.03 -0.06 -0.02 -0.07 -0.02 0.01 -0.01 -0.23 -0.01 -0.06 0.25 -0.10 -0.22 -0.17 0.10 0.23 0.33 -0.00 0.08 0.09 0.04 0.06 -0.00 0.02 -0.01 -0.16 -0.05 -0.07 0.07 -0.08 -0.03 0.02 -0.04 -0.02 0.02 -0.04 -0.02 -0.03 0.01 -0.02 -0.02 0.01 -0.02 0.02 0.12 -0.03 -0.04 -0.02 0.10 -0.03 0.00 0.01 -0.02 -0.00 -0.01 -0.03 -0.01 -0.03 0.31 0.01 0.07 -0.04 0.00 -0.02 -0.10 -0.04 -0.17 0.24 -0.11 -0.22 -0.13 0.10 0.24 0.25 0.01 0.15 0.12 -0.02 -0.01 -0.03 -0.00 0.04 0.24 -0.11 -0.13 -0.10 0.03 -0.02 0.06 -0.04 0.03 -0.05 -0.03 -0.01 -0.07 -0.02 -0.04 0.03 0.12 0.04 0.12 0.11 -0.04 -0.05 0.06 0.02 -0.05 -0.12 0.02 0.02 0.00 -0.08 0.07 -0.01 0.05 0.15 -0.03 -0.03 -0.01 -0.04 -0.00 -0.20 -0.02 -0.09 -0.02 0.08 0.12 -0.23 -0.02 -0.02 -0.03 0.04 0.16 -0.21 0.08 0.02 -0.08 0.15 0.11 0.02 0.07 -0.06 -0.11 0.19 0.07 0.04 0.04 0.05 0.02 0.05 0.04 -0.01 -0.10 0.05 -0.03 -0.09 0.03 -0.05 -0.19 0.04 0.08 0.02 -0.19 0.04 0.01 0.01 0.07 0.03 -0.04 0.02 -0.02 -0.04 0.25 -0.03 0.08 -0.01 -0.05 -0.01 -0.36 0.13 0.00 -0.23 0.05 0.06 -0.15 -0.05 0.02 0.05 -0.07 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.02 0.05 0.01 0.01 0.13 -0.02 0.04 0.25 -0.03 0.06 0.01 -0.00 0.00 -0.02 0.08 0.01 -0.03 0.06 -0.03 0.02 -0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.15 0.00 -0.02 0.00 -0.00 0.00 -0.21 -0.01 -0.05 -0.01 0.01 -0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.06 0.10 0.04 -0.05 0.04 -0.04 0.01 0.02 0.01 0.05 -0.02 0.01 0.03 -0.01 0.00 -0.04 -0.04 -0.00 -0.03 -0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.03 -0.03 -0.09 -0.51 0.01 -0.10 -0.70 0.01 -0.15 -0.02 -0.03 0.03 0.02 -0.00 0.01 -0.02 -0.02 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 0.02 -0.14 -0.01 -0.03 0.10 0.02 0.02 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.03 -0.08 -0.01 0.03 -0.07 0.03 -0.02 0.02 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.01 0.03 0.25 -0.11 -0.05 0.03 -0.02 -0.02 -0.15 0.05 -0.02 -0.11 0.07 0.01 0.13 -0.07 -0.00 0.16 -0.06 -0.04 -0.22 0.09 0.07 -0.09 -0.03 0.05 -0.06 0.04 -0.01 -0.01 -0.00 -0.05 0.03 -0.00 -0.04 0.02 0.00 0.03 0.02 0.01 0.02 0.01 0.00 0.01 -0.03 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.09 0.14 0.01 0.02 -0.15 0.03 -0.04 -0.02 -0.36 0.13 -0.07 -0.51 0.23 0.03 0.31 -0.15 0.02 0.21 -0.09 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.04 -0.16 -0.06 0.30 0.03 0.06 -0.19 -0.04 -0.02 -0.06 -0.03 -0.01 0.01 -0.01 0.00 -0.07 0.20 0.03 -0.05 0.14 -0.14 0.05 -0.04 -0.01 -0.03 -0.04 0.01 0.01 0.00 -0.01 -0.04 0.01 0.04 -0.00 0.14 -0.05 0.11 -0.07 0.03 -0.02 -0.05 0.06 0.03 -0.06 0.02 -0.02 0.09 0.00 0.05 0.07 -0.04 0.01 -0.12 0.04 -0.15 0.23 0.11 -0.08 0.12 -0.16 0.02 0.05 0.02 0.11 -0.05 0.02 0.10 -0.05 -0.00 -0.08 -0.07 -0.02 -0.05 -0.05 0.00 -0.03 0.06 -0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.02 -0.05 0.03 -0.06 -0.18 -0.25 -0.01 -0.01 0.32 -0.09 0.07 -0.03 -0.24 0.14 0.04 -0.33 0.15 -0.06 0.13 -0.03 0.05 0.06 -0.04 0.03 -0.00 -0.01 0.06 0.00 -0.06 -0.01 0.01 0.04 0.04 0.01 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 -0.06 -0.02 -0.04 -0.21 -0.08 -0.03 -0.15 0.03 0.05 0.11 -0.13 -0.05 0.08 0.21 -0.06 -0.04 -0.02 0.15 0.00 -0.01 -0.00 0.09 -0.00 -0.02 0.00 -0.00 0.00 -0.02 -0.06 -0.11 0.04 0.05 0.12 0.00 -0.06 -0.14 0.06 0.05 0.12 -0.13 0.02 0.02 -0.29 -0.08 -0.12 -0.17 0.08 0.06 0.07 -0.04 0.00 0.18 -0.15 -0.02 0.20 -0.17 -0.04 0.15 0.27 -0.03 0.17 0.29 -0.03 0.05 0.07 0.02 -0.02 -0.01 0.12 -0.03 -0.01 0.20 -0.03 -0.01 0.16 -0.04 0.00 -0.01 -0.05 -0.03 -0.02 0.01 0.01 0.02 -0.11 0.01 -0.06 -0.08 0.01 0.10 0.16 -0.03 -0.10 0.18 -0.02 0.04 -0.01 0.00 0.00 -0.03 0.02 0.09 0.06 -0.04 -0.02 -0.04 0.05 -0.02 0.00 -0.04 0.05 0.01 -0.02 0.00 -0.08 -0.04 -0.05 -0.03 -0.15 -0.03 0.18 0.13 -0.16 0.02 -0.05 -0.03 0.04 0.14 -0.05 -0.04 -0.02 0.08 -0.02 0.02 0.06 -0.02 0.01 -0.00 -0.01 -0.05 -0.01 -0.00 0.05 0.06 -0.03 -0.07 -0.05 -0.02 0.07 0.08 -0.06 -0.06 -0.06 0.06 -0.00 -0.01 -0.23 -0.10 0.01 0.27 0.14 -0.15 -0.02 0.03 0.02 0.09 -0.07 -0.01 0.10 -0.07 -0.01 0.16 0.22 0.01 0.18 0.24 -0.02 0.01 -0.09 0.05 0.03 0.01 -0.03 0.00 -0.01 0.19 0.01 -0.00 0.14 -0.06 0.07 0.26 0.04 0.01 0.07 -0.02 -0.08 -0.03 0.03 -0.16 0.11 0.03 0.23 -0.16 -0.14 -0.13 0.13 -0.11 0.24 -0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.01 0.00 0.02 0.00 -0.03 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.00 0.01 0.04 -0.02 0.00 0.01 -0.00 0.00 0.02 -0.03 0.00 -0.08 0.06 0.01 0.05 -0.05 0.01 -0.06 0.05 -0.02 0.01 -0.00 0.04 0.01 -0.00 -0.03 -0.03 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.02 0.00 -0.03 -0.04 -0.00 -0.03 -0.05 0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.04 -0.00 -0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.39 0.12 0.04 0.53 -0.20 -0.00 -0.38 0.14 0.09 0.50 -0.21 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.11 -0.05 -0.00 -0.01 0.00 -0.00 -0.08 0.03 -0.00 -0.06 0.03 0.00 -0.10 0.03 0.00 -0.05 0.03 0.01 0.08 -0.03 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.52 -0.19 0.02 0.30 -0.13 0.07 0.57 -0.25 0.03 0.33 -0.13 -0.01 0.00 0.00 0.04 -0.02 -0.07 0.17 -0.04 -0.09 0.00 -0.05 0.03 0.01 0.04 -0.06 -0.00 0.02 -0.00 -0.11 0.00 -0.07 -0.02 0.15 0.05 -0.05 -0.11 0.25 0.05 -0.08 -0.06 -0.01 0.04 -0.03 -0.06 -0.01 0.08 0.01 -0.03 -0.07 0.02 0.04 -0.02 0.01 0.05 0.01 -0.00 0.04 0.12 -0.04 -0.05 -0.05 -0.05 0.06 0.13 -0.10 -0.06 -0.10 0.07 -0.00 -0.02 0.05 0.13 -0.01 -0.20 -0.15 0.23 -0.06 0.12 0.07 0.19 -0.11 0.03 0.24 -0.17 -0.02 0.08 0.11 -0.00 0.08 0.10 -0.01 -0.02 -0.13 0.04 0.07 0.02 -0.13 0.02 -0.01 0.23 0.03 0.01 0.20 0.04 -0.07 -0.26 0.01 -0.03 -0.07 -0.02 0.09 0.03 -0.00 0.08 0.11 0.00 0.10 -0.11 -0.20 0.09 0.07 -0.18 0.15 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.04 -0.01 0.01 0.01 -0.00 0.01 0.05 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 0.01 -0.05 -0.00 -0.00 -0.00 -0.04 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 -0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.01 0.93 -0.07 0.19 0.22 -0.02 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.04 -0.01 0.14 -0.10 0.05 0.05 -0.02 -0.05 0.02 -0.00 0.03 0.03 0.00 0.00 -0.03 -0.11 0.06 -0.07 0.11 0.17 -0.05 0.09 -0.13 -0.10 0.06 -0.09 -0.07 -0.05 -0.02 -0.00 -0.07 0.01 0.06 0.02 -0.01 -0.01 -0.03 -0.00 0.02 0.01 0.05 -0.02 0.00 -0.02 -0.05 0.01 0.01 0.01 0.03 -0.04 -0.06 0.04 0.02 0.04 -0.03 0.01 0.01 0.25 0.16 0.10 0.29 -0.27 -0.09 -0.06 0.09 0.08 0.14 -0.09 0.05 0.29 -0.23 -0.03 0.09 0.09 -0.01 0.04 -0.03 0.01 -0.05 -0.22 0.03 0.11 0.01 -0.25 0.08 -0.04 0.19 0.05 -0.01 0.32 -0.00 -0.07 -0.07 -0.12 0.07 -0.03 -0.01 0.03 -0.04 0.04 -0.04 -0.08 0.01 -0.01 0.02 0.11 0.00 -0.05 0.08 -0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.17 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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.23 0.01 -0.05 0.93 -0.05 0.20 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 0.01 -0.01 -0.01 0.00 -0.00 0.03 -0.02 -0.16 -0.00 -0.19 -0.00 -0.03 0.34 0.18 -0.02 0.05 -0.01 0.04 -0.02 0.02 -0.00 0.01 -0.01 0.04 -0.02 -0.02 -0.05 -0.03 0.01 -0.01 0.02 0.01 0.08 0.11 -0.23 -0.01 0.00 0.00 -0.07 -0.21 0.26 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.10 -0.02 0.02 -0.03 0.15 -0.00 0.06 -0.11 -0.01 -0.08 0.04 0.02 0.04 -0.11 -0.02 0.09 0.08 0.01 0.04 -0.06 0.02 -0.04 -0.20 0.03 0.03 -0.04 -0.05 0.04 -0.03 -0.07 -0.01 -0.04 0.15 -0.03 0.00 -0.01 -0.04 -0.29 -0.35 -0.03 -0.42 0.10 0.02 0.05 -0.04 0.01 0.04 -0.01 0.00 -0.10 0.04 0.01 -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.00 0.00 -0.00 0.02 0.01 0.00 0.01 -0.00 0.00 -0.03 -0.01 -0.06 0.10 0.08 -0.02 -0.04 0.01 -0.02 0.03 0.00 0.12 -0.06 0.02 -0.08 -0.00 0.06 -0.01 0.06 -0.09 -0.01 -0.00 0.03 0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 0.05 0.00 0.30 -0.37 -0.17 -0.08 -0.03 -0.11 -0.16 0.01 -0.04 0.23 0.32 -0.13 -0.03 -0.37 0.03 0.02 -0.25 -0.07 0.10 -0.10 -0.26 0.12 -0.05 -0.26 0.01 -0.07 0.26 0.01 0.02 0.04 0.01 0.02 0.04 -0.00 0.03 -0.01 -0.01 0.01 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 -0.01 -0.01 0.03 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.04 -0.09 0.09 -0.01 0.04 -0.03 0.02 -0.03 -0.01 -0.03 -0.05 0.06 0.06 0.11 0.04 -0.02 -0.05 -0.11 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 -0.04 0.07 -0.07 -0.00 0.02 0.12 -0.08 0.28 -0.21 -0.16 -0.17 0.30 0.03 -0.01 0.14 -0.18 -0.16 -0.20 -0.03 0.15 0.38 -0.19 0.12 0.12 -0.36 0.02 0.04 0.29 0.15 0.12 -0.18 0.00 -0.03 -0.06 -0.00 -0.02 -0.04 -0.01 -0.02 -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 0.01 -0.01 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 0.01 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 -0.03 0.01 -0.00 -0.01 0.01 0.00 0.06 -0.03 0.01 0.09 -0.03 -0.01 -0.05 0.03 -0.01 -0.09 0.03 -0.00 0.02 -0.01 -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 0.03 -0.02 -0.00 -0.00 -0.01 0.00 0.01 -0.43 0.13 -0.03 -0.48 0.22 0.02 0.35 -0.15 0.06 0.53 -0.24 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.03 -0.02 0.02 -0.01 0.02 0.01 0.01 0.05 -0.06 -0.03 0.03 0.06 0.00 -0.08 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 0.05 -0.02 0.02 -0.05 0.05 0.00 -0.08 -0.07 0.14 -0.26 0.21 0.20 0.21 -0.34 -0.03 0.16 0.28 -0.17 -0.06 -0.35 0.01 0.07 -0.07 -0.13 -0.02 0.18 0.02 -0.11 0.08 0.37 0.08 0.14 -0.36 0.01 0.01 0.02 0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.04 0.00 0.06 -0.04 0.02 0.08 -0.04 -0.01 -0.07 0.04 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 -0.02 0.57 -0.17 -0.04 -0.38 0.14 -0.02 -0.49 0.20 0.01 0.40 -0.14 -0.00 0.00 0.00 -0.00 0.01 -0.10 -0.10 -0.04 -0.05 0.01 0.06 -0.00 0.02 -0.02 -0.09 -0.01 -0.04 0.02 -0.04 -0.03 -0.04 0.23 -0.06 0.14 -0.01 0.10 0.07 -0.04 -0.03 0.02 0.00 0.02 -0.05 -0.08 -0.02 0.00 -0.02 0.03 0.08 -0.05 0.01 0.00 -0.00 -0.04 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.02 -0.02 -0.04 0.05 0.01 0.03 0.01 -0.00 -0.00 0.33 -0.07 0.13 -0.27 0.24 0.05 -0.04 0.12 -0.03 0.16 -0.12 -0.09 -0.08 0.17 0.02 0.01 -0.03 0.08 0.09 0.20 -0.01 -0.05 -0.10 0.08 0.17 0.02 -0.43 0.09 -0.03 0.26 0.11 0.03 0.22 -0.02 0.06 0.10 -0.01 0.03 0.09 0.01 0.04 0.07 -0.02 -0.02 0.01 0.04 0.03 0.02 0.04 0.00 -0.05 0.08 -0.02 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.12 0.06 0.03 0.06 0.03 -0.02 -0.09 -0.09 0.04 0.41 0.02 -0.03 -0.10 -0.02 -0.00 0.01 0.08 -0.02 0.18 -0.09 0.02 -0.10 -0.03 -0.04 -0.01 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.03 -0.12 -0.16 -0.00 -0.00 0.01 0.02 0.11 -0.02 0.03 0.03 0.04 0.01 -0.03 -0.07 0.01 -0.02 -0.03 -0.01 0.01 0.03 -0.04 0.01 0.01 0.14 -0.03 0.20 -0.23 0.33 -0.08 -0.10 0.17 0.04 0.16 -0.10 -0.01 0.06 0.05 0.01 0.05 0.04 0.03 0.05 0.04 -0.00 -0.03 -0.08 0.04 0.02 -0.00 -0.06 -0.00 0.00 0.01 0.01 0.01 -0.03 0.02 0.08 0.10 0.03 -0.26 -0.21 0.03 -0.21 -0.32 -0.06 -0.02 0.14 -0.05 -0.04 -0.09 -0.01 0.02 -0.05 -0.07 0.03 0.08 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.01 0.06 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.03 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.12 -0.10 -0.22 -0.01 0.11 0.25 0.01 0.08 0.16 -0.06 -0.06 -0.15 0.16 -0.02 -0.03 0.06 -0.01 0.03 -0.04 0.06 -0.02 -0.02 0.03 0.01 0.03 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.02 0.00 -0.04 0.01 -0.00 0.03 0.01 0.01 0.02 -0.00 0.01 0.02 0.02 -0.04 -0.02 0.00 -0.03 -0.05 0.14 -0.08 -0.48 0.29 0.12 0.37 0.23 0.02 0.26 0.12 -0.13 -0.30 0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.06 -0.00 0.01 0.02 -0.03 0.03 0.05 -0.00 -0.01 0.09 0.03 -0.03 -0.05 -0.06 -0.09 -0.06 -0.02 0.02 0.04 0.08 0.04 -0.02 -0.01 0.03 0.04 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.02 0.10 0.04 -0.04 -0.04 -0.27 0.41 0.14 0.38 -0.22 0.03 0.27 -0.00 0.02 0.09 0.16 -0.08 -0.04 -0.19 0.01 0.03 -0.03 -0.05 -0.13 -0.07 0.32 -0.05 0.01 -0.37 -0.13 -0.07 -0.13 0.01 0.04 0.04 -0.00 0.07 0.06 -0.01 0.02 0.04 0.01 -0.01 -0.02 0.01 -0.00 0.00 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 0.03 0.06 0.01 0.04 -0.01 0.01 -0.02 -0.03 -0.00 -0.01 0.01 0.00 0.06 -0.03 0.01 -0.06 -0.03 -0.12 -0.02 -0.07 -0.01 0.00 -0.06 0.08 -0.06 0.06 -0.07 0.03 0.02 -0.01 0.02 0.05 0.04 -0.01 -0.00 -0.00 -0.03 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.04 -0.00 -0.02 -0.02 0.00 0.01 0.19 -0.08 0.03 -0.13 0.07 -0.06 -0.11 0.09 0.10 -0.01 0.04 0.10 0.21 -0.17 -0.02 -0.26 -0.27 -0.07 -0.26 -0.16 -0.01 0.11 0.47 -0.14 0.12 -0.05 -0.27 0.11 -0.05 0.04 0.04 -0.02 0.33 -0.01 0.03 0.11 0.00 -0.00 0.05 -0.01 0.00 0.02 -0.02 -0.01 0.04 -0.01 -0.01 -0.03 0.00 0.02 0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.11 -0.06 -0.11 -0.02 -0.04 -0.00 -0.02 0.02 0.08 0.00 -0.01 -0.02 0.01 0.03 -0.01 -0.07 -0.06 -0.02 0.18 0.09 0.17 -0.01 -0.00 -0.07 0.06 -0.03 0.08 -0.03 0.07 0.00 0.02 -0.03 -0.08 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 -0.00 -0.00 -0.02 0.01 0.03 0.00 -0.02 -0.03 0.06 0.01 0.04 0.06 -0.01 -0.02 -0.20 -0.02 0.03 0.17 0.08 0.16 -0.14 0.12 0.12 0.01 0.04 0.12 0.23 -0.18 -0.02 -0.15 -0.11 -0.11 -0.24 -0.25 0.00 0.12 0.39 -0.15 0.03 -0.09 -0.09 0.11 -0.06 -0.19 -0.04 -0.07 0.31 0.02 0.02 0.06 -0.01 -0.05 -0.09 0.02 -0.03 -0.06 -0.01 0.02 -0.01 -0.07 0.02 0.02 -0.10 -0.02 -0.07 0.09 0.00 0.03 -0.03 0.00 0.01 -0.01 -0.01 0.04 0.04 0.01 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.04 0.00 -0.06 -0.06 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.00 0.01 -0.00 -0.00 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.01 -0.09 0.01 -0.02 -0.07 0.03 0.05 -0.01 -0.04 -0.09 0.03 0.04 0.10 0.31 -0.05 -0.06 0.11 -0.02 -0.09 -0.11 0.03 -0.02 -0.01 0.03 -0.01 0.05 -0.04 -0.02 -0.01 0.04 0.01 0.03 0.04 -0.00 0.02 -0.01 0.00 -0.01 -0.05 0.00 -0.02 0.00 0.07 -0.03 0.01 -0.02 -0.01 -0.00 -0.06 -0.01 -0.03 -0.03 0.00 -0.07 0.01 0.00 -0.02 -0.02 -0.31 0.01 0.17 -0.47 0.01 -0.08 -0.41 -0.05 -0.25 -0.23 0.16 0.33 -0.01 0.00 0.00 0.02 0.03 -0.13 0.01 0.03 0.03 -0.02 -0.06 0.02 0.01 0.01 -0.05 0.00 0.02 0.01 0.01 0.01 0.02 -0.14 0.04 0.25 0.10 -0.09 -0.12 0.06 0.04 0.00 0.04 -0.02 -0.04 -0.06 -0.03 -0.03 -0.00 0.03 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.03 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 0.02 0.07 -0.01 -0.01 -0.29 0.09 0.39 0.24 -0.22 -0.11 0.11 -0.20 -0.01 -0.21 0.14 0.05 -0.05 -0.10 -0.02 -0.12 -0.21 0.09 -0.01 0.16 -0.02 -0.02 0.10 0.06 0.08 0.05 -0.26 0.04 -0.02 0.18 0.08 0.05 0.05 0.03 0.09 0.09 0.00 0.21 0.04 -0.01 0.03 0.05 -0.04 -0.01 -0.01 -0.09 -0.00 -0.02 -0.07 -0.02 -0.06 -0.09 0.05 0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 0.00 -0.03 0.01 -0.00 0.01 0.00 0.02 -0.08 -0.10 0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.04 -0.08 0.01 -0.01 -0.02 -0.04 -0.01 0.16 0.05 -0.00 0.01 -0.04 0.01 0.02 -0.04 0.02 0.03 0.04 -0.00 0.00 -0.01 -0.01 -0.03 0.03 -0.01 0.01 -0.01 0.05 -0.02 -0.01 0.02 0.00 0.02 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.04 0.52 0.00 -0.08 0.26 0.42 0.24 -0.05 -0.14 -0.37 -0.01 -0.09 -0.28 -0.00 -0.04 0.26 -0.09 -0.16 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.04 -0.07 0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.05 -0.01 0.01 0.03 -0.02 -0.01 0.10 -0.07 0.01 -0.02 0.05 -0.02 -0.02 0.05 -0.03 -0.04 -0.06 0.01 0.00 0.02 0.01 0.03 -0.02 0.00 -0.02 -0.06 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.02 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.03 0.31 -0.00 -0.05 0.16 0.26 -0.32 0.02 0.20 0.50 0.01 0.12 0.34 0.01 0.03 -0.39 0.14 0.26 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.01 -0.00 -0.04 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 0.01 -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 0.01 -0.00 -0.01 0.10 -0.01 -0.00 0.00 0.00 -0.00 -0.04 0.02 0.01 -0.02 -0.01 -0.02 0.03 0.01 0.04 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.09 -0.01 -0.03 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.07 -0.00 0.01 -0.02 -0.03 -0.45 0.10 0.36 -0.47 -0.03 -0.18 0.47 0.06 0.17 0.21 -0.12 -0.22 -0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.03 0.01 0.11 -0.09 -0.01 -0.03 0.04 0.01 -0.03 -0.05 -0.10 0.18 -0.03 -0.08 -0.01 -0.02 0.06 -0.07 0.05 0.04 -0.05 0.04 0.03 -0.06 -0.00 0.04 -0.08 0.01 -0.01 0.03 0.06 -0.10 0.01 0.01 -0.01 -0.02 0.03 -0.04 0.01 0.02 -0.02 0.00 0.00 0.04 -0.01 -0.02 0.03 -0.00 0.01 0.00 -0.00 -0.01 0.34 -0.06 0.16 0.13 0.13 0.09 0.14 -0.08 -0.13 0.11 -0.12 -0.14 -0.06 0.08 0.01 -0.14 -0.20 0.03 -0.10 0.04 -0.01 -0.02 0.11 0.04 -0.08 0.19 0.18 -0.18 0.09 0.20 0.04 0.06 -0.31 0.03 0.02 0.04 -0.02 -0.14 0.03 -0.03 0.09 0.14 -0.10 0.03 0.06 -0.10 0.00 -0.02 0.30 0.01 0.06 0.21 -0.07 -0.13 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.09 0.01 0.00 -0.00 -0.11 0.01 0.00 0.05 -0.00 -0.02 -0.01 0.08 -0.03 0.16 -0.04 -0.02 -0.03 -0.03 0.01 0.07 0.01 0.01 -0.05 0.03 0.01 -0.05 0.00 0.02 -0.07 0.01 0.01 0.01 -0.03 0.17 -0.02 -0.02 0.01 -0.00 -0.04 0.05 -0.01 -0.02 0.03 -0.01 -0.01 -0.06 0.02 0.03 -0.05 -0.00 -0.02 -0.01 0.01 0.01 0.25 -0.05 0.16 -0.02 0.12 0.01 0.08 0.01 -0.10 0.13 -0.12 -0.11 -0.04 0.11 0.02 -0.08 -0.12 0.02 -0.06 -0.00 -0.00 -0.02 0.03 0.03 -0.04 0.15 0.10 -0.12 0.06 0.19 0.05 0.06 -0.20 -0.00 0.02 0.07 0.02 0.41 0.03 0.04 -0.22 -0.24 0.03 -0.01 0.00 0.11 -0.00 0.01 -0.34 0.00 -0.06 -0.29 0.09 0.17 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.14 0.01 -0.03 -0.04 0.01 0.06 -0.05 0.05 0.05 -0.12 0.01 -0.02 -0.02 -0.03 0.07 -0.03 -0.02 -0.02 0.04 -0.03 -0.01 0.04 -0.00 -0.02 0.03 0.01 -0.06 -0.05 -0.01 -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 -0.10 0.07 0.39 0.09 -0.27 -0.06 0.04 0.07 -0.09 0.08 -0.09 -0.10 -0.09 0.16 0.03 0.02 0.06 -0.07 -0.03 -0.16 0.02 0.03 -0.03 -0.08 -0.02 0.03 0.07 -0.03 0.01 0.10 0.01 0.01 0.01 -0.05 0.12 0.42 -0.01 -0.48 -0.14 -0.03 0.23 0.18 -0.00 0.02 -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 -0.01 -0.12 0.00 0.00 0.01 0.13 -0.02 -0.01 -0.06 0.02 0.02 0.01 -0.10 -0.01 0.01 0.13 -0.01 0.00 0.00 0.04 -0.04 0.03 0.01 0.00 -0.04 0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 0.00 0.04 0.19 -0.02 -0.01 -0.01 0.01 0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 -0.06 0.02 0.03 -0.04 -0.01 -0.03 -0.00 0.01 0.02 0.01 -0.01 -0.06 -0.01 -0.16 0.00 -0.06 -0.01 0.08 -0.00 0.04 0.09 0.11 -0.11 -0.02 -0.01 -0.08 0.11 0.06 0.15 -0.02 -0.06 -0.02 0.10 0.03 0.03 -0.10 0.02 -0.01 -0.01 0.04 0.03 -0.05 0.00 -0.01 -0.03 -0.03 -0.61 -0.07 -0.05 0.31 0.32 -0.04 0.02 0.04 -0.01 -0.01 -0.03 -0.25 0.01 -0.03 -0.24 0.07 0.12 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.07 -0.01 0.00 -0.03 -0.09 0.16 0.01 0.01 -0.05 -0.00 0.04 0.02 -0.16 0.08 0.28 0.07 -0.04 -0.06 -0.05 0.13 -0.03 0.04 -0.00 -0.09 0.06 -0.04 -0.10 0.04 -0.04 -0.07 0.02 -0.06 -0.09 -0.10 0.00 -0.01 0.01 0.03 -0.02 -0.02 0.01 0.02 -0.01 0.01 0.01 0.03 -0.01 -0.01 0.02 0.01 0.02 -0.00 -0.01 -0.02 0.02 -0.03 -0.09 -0.01 -0.08 -0.05 -0.05 -0.12 0.13 0.01 0.06 0.15 0.22 -0.28 -0.05 -0.10 -0.27 0.21 0.01 0.39 -0.04 -0.13 0.13 0.23 0.01 0.12 -0.05 -0.09 0.04 -0.05 0.04 0.05 -0.27 -0.04 0.03 0.15 0.01 -0.08 -0.10 0.01 0.04 -0.02 0.03 -0.00 -0.03 0.07 0.01 0.04 0.08 -0.01 0.00 0.12 -0.03 -0.05 -0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.00 -0.01 0.00 0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.26 0.12 0.11 -0.10 -0.03 -0.06 -0.02 -0.01 0.02 -0.08 -0.04 -0.04 -0.09 -0.02 -0.05 -0.10 -0.04 -0.03 -0.00 0.00 0.00 -0.04 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.01 0.02 0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.03 -0.00 0.15 0.03 0.05 -0.17 0.25 0.04 0.23 -0.10 0.12 0.23 0.12 0.04 0.13 0.04 0.19 0.23 -0.02 0.01 -0.11 -0.34 0.10 0.08 0.11 -0.32 0.14 -0.07 0.26 0.23 0.15 0.10 -0.01 0.00 0.04 0.00 0.10 0.02 0.01 -0.08 -0.06 -0.00 0.00 0.01 0.02 0.00 0.01 0.06 -0.00 0.01 0.04 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 -0.09 -0.04 -0.02 -0.19 0.05 -0.02 0.03 0.10 0.01 0.01 -0.00 -0.01 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 0.04 0.00 -0.01 -0.00 -0.00 0.04 0.12 -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 0.01 -0.02 -0.10 -0.04 0.28 0.02 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 0.01 0.03 -0.02 -0.10 0.01 0.14 0.02 -0.05 0.77 0.41 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.03 -0.01 0.01 -0.03 -0.04 0.07 0.01 0.03 -0.02 0.01 0.04 -0.05 0.03 0.07 -0.04 -0.03 -0.04 0.07 0.04 0.04 -0.04 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.03 0.00 -0.02 0.06 0.12 -0.00 -0.01 0.02 0.06 -0.04 -0.08 -0.11 -0.01 -0.05 -0.08 -0.02 -0.06 0.06 -0.03 -0.07 0.04 0.06 0.16 0.05 -0.15 -0.52 -0.27 0.05 -0.09 0.01 0.04 -0.05 0.05 -0.04 -0.03 0.02 0.05 0.02 -0.04 -0.04 0.00 -0.05 -0.08 -0.00 -0.00 -0.04 0.02 0.01 0.04 -0.03 -0.02 0.01 0.07 0.03 0.02 -0.00 0.08 -0.14 -0.55 -0.01 -0.19 -0.03 -0.01 0.01 0.04 -0.08 0.01 0.02 0.12 0.00 0.02 -0.10 -0.03 -0.08 0.13 -0.06 -0.12 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.01 -0.02 0.02 0.04 -0.06 -0.01 -0.03 0.01 -0.01 -0.04 0.05 -0.02 -0.05 0.06 0.02 0.04 -0.10 -0.04 -0.03 0.05 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.07 0.14 0.00 0.01 -0.02 0.06 -0.04 -0.08 -0.10 -0.01 -0.05 -0.10 -0.02 -0.07 0.07 -0.04 -0.08 0.05 0.06 0.16 -0.12 0.17 0.53 0.08 -0.01 0.07 -0.02 -0.03 0.04 -0.01 0.03 0.04 0.02 -0.05 -0.01 0.05 0.03 0.02 0.07 0.08 0.01 -0.01 0.03 -0.01 -0.00 -0.03 0.00 0.02 -0.01 -0.05 -0.01 -0.01 -0.01 -0.09 0.15 0.62 0.01 0.24 0.03 0.01 -0.03 -0.06 -0.09 0.01 0.03 0.03 -0.00 -0.01 0.02 -0.01 -0.03 0.02 -0.02 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 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 0.01 -0.02 0.01 0.05 0.11 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.00 0.00 -0.06 -0.00 -0.01 0.05 -0.02 -0.03 -0.02 -0.03 -0.06 0.00 -0.02 -0.08 -0.00 -0.03 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.02 -0.06 0.00 -0.03 -0.03 -0.00 0.02 0.01 0.36 -0.11 -0.29 -0.41 -0.03 -0.14 0.47 0.03 0.16 -0.40 0.17 0.32 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.15 -0.08 0.01 -0.07 -0.05 0.05 0.20 -0.18 -0.01 0.01 0.01 0.03 0.02 -0.05 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.17 0.24 -0.00 0.01 0.01 -0.02 0.13 0.13 0.02 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.27 0.10 0.11 -0.10 0.60 0.09 0.00 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 -0.02 0.00 0.01 -0.02 -0.03 0.04 0.14 -0.07 0.13 0.34 0.03 -0.21 -0.19 0.09 -0.01 -0.07 -0.07 -0.00 -0.02 0.06 0.01 0.03 -0.10 0.05 0.09 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 0.03 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.09 0.02 -0.09 0.01 -0.00 -0.02 0.04 -0.01 0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 0.81 -0.13 0.18 0.35 0.21 0.07 -0.03 -0.06 0.07 -0.01 0.03 0.03 -0.05 -0.03 -0.01 0.09 0.10 -0.02 0.09 0.09 0.02 0.01 0.04 -0.05 -0.04 -0.09 0.05 0.08 -0.02 0.03 -0.01 -0.03 0.08 0.02 -0.01 -0.06 -0.00 -0.09 -0.00 -0.01 0.02 0.03 -0.02 0.02 0.02 -0.00 0.00 0.00 0.03 0.00 0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.03 -0.05 0.00 0.00 0.07 -0.07 -0.03 0.01 -0.01 -0.00 0.01 -0.00 -0.06 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 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.13 -0.01 -0.19 0.40 0.03 0.08 -0.17 0.34 0.22 -0.36 0.14 0.15 -0.29 0.32 -0.08 -0.01 -0.01 -0.00 -0.04 0.01 -0.01 -0.01 0.01 0.03 -0.15 0.01 0.22 -0.01 0.08 0.24 0.04 -0.09 0.22 -0.01 -0.00 0.02 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.04 0.02 0.04 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.04 -0.00 0.03 -0.07 0.00 0.00 -0.05 0.05 0.02 0.03 0.07 -0.02 0.00 0.01 -0.03 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 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.08 -0.01 -0.14 0.50 0.03 0.09 0.11 -0.23 -0.14 0.24 -0.09 -0.12 0.18 -0.23 0.05 -0.23 -0.22 0.14 -0.14 -0.35 -0.08 -0.03 -0.28 0.15 -0.09 -0.02 0.13 0.02 0.03 0.12 0.01 -0.05 0.12 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.03 0.05 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.03 -0.00 0.05 -0.07 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.06 0.02 -0.02 -0.02 0.08 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.12 -0.03 -0.27 0.54 0.04 0.10 0.04 -0.00 -0.06 0.03 -0.03 -0.05 0.05 -0.03 0.02 0.13 0.15 -0.15 0.06 0.25 0.06 0.03 0.19 -0.12 0.15 0.15 -0.24 -0.02 -0.12 -0.38 0.06 0.18 -0.28 -0.02 -0.00 0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.06 0.03 0.05 0.01 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.09 0.04 0.00 0.12 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.02 -0.04 0.00 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.04 -0.01 -0.00 -0.00 0.04 0.00 0.10 0.01 -0.00 0.00 0.00 0.00 -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 -0.17 0.08 0.12 -0.04 0.67 0.09 -0.04 0.09 0.06 -0.10 0.04 0.04 -0.07 0.08 -0.02 -0.12 -0.11 0.08 -0.04 -0.17 -0.04 -0.00 -0.15 0.06 0.08 0.06 -0.12 -0.04 -0.04 -0.18 -0.00 0.06 -0.12 -0.02 0.03 0.12 -0.01 -0.38 -0.07 -0.04 0.12 0.20 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 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 -0.03 0.01 0.00 0.04 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 0.03 -0.00 0.00 -0.01 -0.03 -0.00 -0.04 0.03 0.01 -0.03 -0.08 0.02 0.01 0.00 -0.08 -0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.05 -0.01 0.01 0.21 0.04 0.09 -0.16 -0.14 0.19 -0.07 -0.07 0.19 -0.14 0.05 0.21 0.20 -0.17 0.12 0.36 0.08 0.03 0.27 -0.16 -0.18 -0.05 0.26 0.02 0.10 0.35 0.02 -0.13 0.28 -0.00 -0.01 -0.03 -0.00 -0.13 -0.02 -0.01 0.05 0.07 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 0.01 0.02 0.04 -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 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.06 -0.14 0.00 -0.01 -0.01 0.19 -0.02 -0.01 -0.18 0.03 0.05 -0.16 0.04 0.06 0.17 -0.00 0.02 -0.02 -0.06 -0.14 -0.05 0.02 0.09 -0.12 -0.03 -0.03 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 0.02 -0.01 -0.01 -0.03 0.02 -0.00 0.02 0.05 -0.02 -0.02 0.02 0.02 -0.01 -0.08 -0.00 0.00 -0.01 -0.00 0.02 0.02 -0.26 0.14 0.36 0.39 0.08 0.26 0.37 0.08 0.25 -0.14 0.14 0.29 0.00 0.00 0.00 0.01 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.04 0.08 0.03 0.05 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 -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 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.18 -0.06 -0.64 -0.17 0.16 -0.02 0.02 -0.00 -0.03 0.00 -0.01 -0.04 0.02 -0.03 0.01 -0.01 -0.03 0.05 0.08 -0.04 0.01 0.02 0.01 -0.06 -0.01 0.02 0.02 -0.04 0.04 0.05 -0.01 -0.04 0.07 -0.14 0.11 0.64 0.00 0.03 -0.02 0.00 -0.03 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.00 -0.01 -0.03 0.18 0.15 0.01 -0.07 -0.05 -0.01 -0.01 0.04 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.12 -0.04 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.14 -0.11 -0.01 0.00 0.00 0.00 0.04 0.01 0.02 -0.01 -0.02 0.03 0.00 0.01 0.02 0.01 0.02 -0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.11 0.03 0.19 0.03 0.77 0.09 0.01 0.00 -0.03 -0.01 0.00 0.01 0.03 0.01 0.01 0.02 0.03 -0.05 -0.09 0.03 -0.01 -0.03 -0.01 0.06 -0.00 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.00 0.02 0.06 -0.04 -0.25 0.03 0.29 -0.05 0.02 -0.08 -0.12 -0.07 0.02 0.05 -0.09 -0.00 -0.03 -0.10 0.00 -0.02 -0.07 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 -0.00 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 0.01 -0.01 0.04 0.01 -0.01 -0.01 -0.03 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 0.01 -0.00 -0.01 -0.03 0.01 -0.00 0.06 0.36 -0.18 -0.27 -0.01 -0.37 0.08 -0.23 0.03 0.09 0.06 -0.02 -0.19 0.01 -0.03 -0.09 0.03 0.18 -0.10 -0.30 0.15 0.44 -0.20 0.08 0.14 0.22 -0.19 -0.00 0.01 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 0.01 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 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.03 0.01 -0.02 0.02 -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 0.00 0.00 0.00 -0.01 -0.00 0.06 0.04 -0.00 0.01 0.02 0.31 -0.11 -0.21 -0.02 -0.38 0.02 -0.28 0.01 0.08 -0.08 0.37 0.39 -0.22 0.03 0.04 0.22 -0.17 0.06 0.16 -0.10 -0.26 0.13 -0.04 -0.11 -0.15 0.12 0.01 -0.02 -0.09 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 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 0.01 0.01 0.00 -0.01 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.01 0.01 0.05 -0.02 0.01 0.23 0.11 -0.46 -0.27 0.12 0.23 0.50 0.32 0.12 0.03 0.03 -0.03 -0.12 0.02 -0.02 -0.05 -0.01 0.11 0.10 -0.10 -0.14 -0.16 0.11 0.07 -0.25 -0.17 -0.05 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 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.01 0.00 -0.01 0.02 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 -0.06 0.00 -0.02 0.04 0.04 0.01 0.04 -0.14 -0.02 0.05 0.03 0.23 0.06 0.20 0.01 -0.08 -0.16 0.26 0.46 -0.16 0.05 0.14 0.12 -0.32 -0.02 -0.39 0.06 0.32 -0.12 0.14 -0.06 0.09 -0.28 -0.00 -0.01 -0.04 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -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 0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.03 0.01 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.00 -0.05 0.06 0.02 0.01 -0.09 -0.12 0.19 0.17 -0.05 0.00 -0.19 -0.04 -0.04 0.35 0.15 0.24 -0.20 -0.16 -0.06 -0.22 0.30 0.33 0.13 -0.29 -0.16 -0.05 0.09 0.17 -0.33 -0.17 -0.18 0.00 0.01 0.03 0.00 0.00 0.00 -0.00 0.01 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 0.02 -0.06 -0.00 -0.01 0.07 -0.13 -0.10 0.01 0.05 0.21 0.12 0.19 0.03 0.28 0.08 0.34 -0.02 -0.24 -0.05 -0.15 0.33 0.19 -0.15 0.31 0.20 0.08 -0.11 -0.21 0.36 0.20 0.19 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 0.03 0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.13 -0.01 -0.01 -0.00 0.02 0.01 -0.05 0.04 0.09 -0.08 -0.03 -0.08 -0.12 -0.02 -0.08 -0.09 0.06 0.12 0.11 -0.02 -0.02 -0.02 0.01 0.00 0.02 0.17 0.02 -0.01 0.00 0.02 0.01 -0.01 -0.02 -0.02 -0.02 -0.00 -0.03 -0.01 -0.03 0.01 0.02 0.01 0.02 -0.03 -0.03 0.02 -0.08 -0.03 0.00 0.02 0.05 -0.07 -0.03 -0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.03 -0.04 0.40 -0.11 -0.25 0.40 -0.00 0.07 0.44 0.01 0.10 0.39 -0.14 -0.25 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.07 0.04 0.01 -0.13 -0.08 -0.01 -0.18 -0.00 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 0.02 0.26 -0.01 -0.01 -0.00 -0.00 -0.02 0.25 0.14 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.04 0.00 0.20 0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 0.06 0.02 0.05 -0.00 -0.03 -0.01 -0.02 0.06 0.03 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.08 0.01 -0.51 -0.16 0.09 -0.42 -0.49 -0.04 0.01 0.03 -0.02 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.01 0.00 -0.08 0.13 0.29 -0.00 0.00 0.00 0.22 -0.12 -0.25 0.12 -0.06 -0.12 -0.06 0.06 0.13 -0.22 0.12 0.23 0.03 -0.11 -0.25 0.01 -0.01 0.01 0.03 -0.07 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 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.44 0.12 0.24 -0.02 -0.08 -0.19 -0.07 0.07 0.14 0.34 -0.11 -0.21 0.00 -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 -0.00 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 0.01 0.00 -0.21 -0.07 -0.19 -0.00 0.00 0.00 0.19 0.00 0.04 0.36 0.03 0.14 -0.33 -0.03 -0.14 -0.19 -0.00 -0.04 0.16 0.06 0.18 0.01 0.00 -0.00 -0.09 -0.04 -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 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.08 0.19 -0.44 -0.02 -0.13 0.42 0.01 0.10 -0.04 -0.08 -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 -0.02 0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.28 0.06 0.17 -0.14 -0.37 0.10 0.05 0.01 -0.29 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.37 -0.02 -0.21 0.24 0.46 -0.11 0.24 -0.31 -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 0.02 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 -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 0.00 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 -0.00 -0.00 0.01 -0.36 -0.08 -0.22 0.18 0.48 -0.12 -0.07 -0.02 0.36 -0.07 0.07 0.03 0.02 0.01 -0.13 0.14 0.01 0.07 -0.27 -0.01 -0.15 0.18 0.34 -0.08 0.18 -0.23 -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 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.04 -0.03 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 -0.00 -0.00 0.00 0.00 0.00 0.01 0.07 -0.01 0.00 0.00 -0.00 0.07 0.02 0.04 -0.04 -0.12 0.03 0.02 0.00 -0.08 -0.25 0.29 0.13 0.08 0.05 -0.55 0.60 0.06 0.32 0.06 0.00 0.04 -0.05 -0.09 0.02 -0.04 0.06 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 -0.02 -0.08 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.18 0.96 -0.15 -0.00 -0.01 0.04 -0.06 -0.01 -0.04 -0.01 -0.01 0.00 -0.01 -0.00 0.04 0.02 -0.02 -0.01 -0.01 -0.01 0.05 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.03 -0.03 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.00 0.00 -0.00 0.01 0.04 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.01 -0.00 -0.00 0.01 0.42 0.08 0.26 0.15 0.44 -0.12 0.01 -0.01 -0.11 -0.01 0.02 0.01 0.01 0.01 -0.06 -0.05 -0.00 -0.02 -0.40 -0.01 -0.24 -0.22 -0.43 0.11 0.11 -0.12 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.04 0.00 0.01 -0.00 0.01 -0.04 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.06 -0.01 0.00 0.00 -0.01 0.39 0.07 0.24 0.15 0.44 -0.11 0.02 -0.00 -0.15 -0.02 0.03 0.02 0.02 0.01 -0.09 -0.07 -0.01 -0.04 0.38 0.01 0.22 0.23 0.44 -0.12 -0.14 0.16 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 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.06 -0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.02 0.01 -0.10 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.08 -0.10 -0.05 -0.04 -0.02 0.20 0.21 0.02 0.11 -0.44 -0.04 -0.26 0.10 0.15 -0.04 -0.44 0.57 0.24 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.05 0.01 -0.06 -0.02 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 -0.02 0.00 -0.01 -0.00 0.03 -0.02 -0.01 -0.01 0.06 0.15 -0.03 0.05 0.01 -0.26 0.13 -0.16 -0.08 -0.10 -0.06 0.58 0.55 0.06 0.28 0.16 0.01 0.10 -0.03 -0.04 0.01 0.15 -0.20 -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 -0.01 0.01 -0.09 -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 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.40 0.08 0.22 -0.07 -0.17 0.03 -0.17 -0.02 0.80 0.04 -0.05 -0.03 -0.03 -0.02 0.16 0.16 0.02 0.08 0.07 0.00 0.04 0.01 0.02 -0.00 0.03 -0.04 -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 0.06 -0.05 -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 -0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.52 0.64 0.27 -0.06 -0.06 0.47 -0.10 -0.02 -0.07 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.02 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.08 -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 -0.04 0.01 -0.15 -0.14 0.97 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.01 0.01 -0.00 -0.06 0.08 0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.06 0.00 -0.00 -0.01 0.03 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.03 -0.27 0.33 0.73 -0.02 0.03 0.07 -0.35 -0.13 -0.38 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.02 -0.00 0.00 0.00 0.02 -0.03 -0.07 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.16 -0.06 -0.18 0.01 -0.02 -0.04 -0.30 0.38 0.83 0.06 0.02 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 0.00 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 -0.05 -0.02 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.02 -0.17 0.21 0.46 0.01 -0.02 -0.04 0.56 0.20 0.59 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.06 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 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 0.63 0.24 0.69 -0.00 0.00 0.01 -0.08 0.10 0.21 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.02 0.06 -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 -0.03 -0.02 0.13 -0.19 -0.67 0.70 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.09 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 0.01 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 -0.21 -0.16 0.95 0.03 0.09 -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 0.01 -0.06 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 0.02 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.95 -0.27 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 8 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 17 8 8 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 34.96885 15.99491 15.99491 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 295.10875 0.99991 -0.00855 0.0099 0.00869 0.99986 -0.01458 -0.00977 0.01466 0.99984 asymmetric 1 0.03053 0.00742 0.00687 0.63614 0.15457 0.14315 810801.9 23.52 54.37 74.78 112.95 120.59 142.43 167.97 216.21 261.11 282.43 311.82 356.57 377.29 409.40 422.52 454.12 459.43 474.49 480.77 541.69 550.30 584.31 600.42 617.92 673.88 709.08 734.54 791.57 807.24 912.55 924.82 942.73 976.38 1030.17 1041.62 1111.44 1174.40 1185.35 1213.56 1230.60 1286.23 1294.63 1319.35 1350.25 1358.75 1363.57 1377.57 1396.98 1409.91 1420.73 1460.00 1464.44 1497.74 1507.93 1536.56 1575.40 1590.98 1635.51 1640.79 1718.82 1743.39 1749.06 1764.21 1772.43 1792.75 1823.16 1865.46 1895.73 1902.56 1906.30 1956.85 1963.96 2005.23 2010.93 2022.80 2046.09 2050.69 2061.14 2084.78 2113.88 2122.76 2126.90 2131.25 2154.68 2164.48 2173.76 2175.21 2215.97 2326.39 2340.37 4342.14 4347.88 4368.43 4405.02 4434.58 4438.96 4444.45 4448.22 4457.22 4484.76 4504.93 4594.93 4606.28 4615.39 4643.19 4697.89 4707.65 5265.59 0.308818 0.327642 0.328586 0.260726 -1319.225632 -1319.206808 -1319.205864 -1319.273723 205.598 73.077 142.823 0.000 0.000 0.000 0.889 2.981 42.944 0.889 2.981 34.390 203.821 67.115 65.490 1 0.593 1.986 7.034 2 0.594 1.982 5.372 3 0.596 1.977 4.741 4 0.600 1.964 3.928 5 0.601 1.960 3.800 6 0.604 1.950 3.474 7 0.608 1.935 3.154 8 0.618 1.902 2.669 9 0.630 1.865 2.313 10 0.636 1.845 2.168 11 0.646 1.816 1.986 12 0.661 1.766 1.746 13 0.670 1.742 1.647 14 0.683 1.702 1.506 15 0.688 1.686 1.453 16 0.703 1.644 1.333 17 0.705 1.637 1.314 18 0.713 1.616 1.261 19 0.716 1.607 1.240 20 0.747 1.520 1.053 21 0.752 1.508 1.029 22 0.771 1.457 0.940 23 0.780 1.433 0.901 24 0.791 1.406 0.860 25 0.826 1.320 0.742 26 0.849 1.266 0.676 27 0.866 1.227 0.632 28 0.905 1.139 0.544 29 0.917 1.116 0.522 0.132026e+23 22.120658 50.934698 0.905728e+07 6.956998 16.019079 0.100000e+01 0.000000 0.000000 0.199263e+09 8.299427 19.110137 0.731533e+07 6.864234 15.805482 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5344499 4.48E-9 1.092E-5 0.3088182 0.327642 -1319.2068078 -1319.2058637 -1319.2737235 -4.8978816,-4.0324776,8.9303591,1.3760788,7.6837093,-4.1956032 C01 [X(C14H18Cl1N3O2)] 0.8861556 -0.3103184 1.8800704 -1.1135641 0.1111954 0.1621138 0.1368087 -0.127748 -0.0451583 0.1712701 -0.0386216 -0.1746591 -0.8816232 0.0974295 -0.0136825 0.0719722 -0.6976713 0.1037887 0.0085741 0.0273398 -1.3619982 -2.8699306 -0.2323362 0.0111379 0.1708038 -0.7222117 -0.0636831 -0.0847218 -0.158509 -0.4878521 -0.3774615 -0.0582201 -0.0287552 -0.2610457 -1.2164188 -0.0307189 -0.1315821 0.2422139 -0.0569499 -0.2911601 0.2354939 0.0365171 0.1164438 -0.492607 -0.2198444 0.0134983 -0.5325288 -0.5536894 -0.4151096 -0.0639875 0.0652713 -0.0715095 -0.94171 0.0593892 0.1154451 0.1332244 -0.7426922 0.1218032 -0.0374258 -0.0611454 0.0244473 0.1947544 -0.0492844 0.0554852 -0.0345108 0.1190238 0.5036581 -0.1398234 0.0125185 -0.0577516 0.2167964 -0.0851297 0.0170766 0.0157706 1.1199326 1.4594706 0.4418989 0.2708629 0.574542 1.5894519 -0.0331862 0.5756568 0.032737 0.3909936 0.0168543 0.0637666 0.0342394 0.0336428 0.06527 -0.033103 -0.0252947 -0.0120165 0.0719335 0.0268384 -0.0257949 -0.0106299 -0.0293243 -0.0109735 0.0219705 -0.0213373 0.0266747 0.04372 0.0498761 0.0026949 0.0031185 -0.005862 0.0950205 -0.0068937 0.0049542 0.0026791 -0.042065 0.0956955 0.0264917 -0.0015911 0.0973952 1.0499556 0.0703291 0.016761 0.1392942 0.1917041 2.185107 -0.0577108 -0.2707856 -0.4242948 0.1124753 0.0465285 -0.4550996 0.0008568 0.2464616 0.0562076 -0.0046297 -0.1286148 -0.036211 0.3823028 0.0785809 -0.1335184 0.0684178 0.7011307 -0.3282092 -0.0255846 -0.0555578 0.1735145 -0.1657358 0.0349707 0.252388 0.0379981 -0.1312757 -0.3760672 0.008187 0.0942159 -0.0883803 -0.1469717 0.0749008 -0.139817 0.087739 -0.0279915 -0.1134532 0.0420279 0.1114777 0.0118325 -0.1266566 0.0708358 0.016861 0.0647476 0.0000708 -0.1404599 -0.0085017 -0.0172358 0.0072462 -0.1247128 0.0761286 0.0344395 0.0643546 0.027164 1.3795962 -0.1949143 -0.2639718 -0.1876552 -0.0090457 0.0328685 -0.2451162 0.0287509 -0.012725 0.0326713 0.0119325 0.0164488 -0.063544 -0.170431 0.064051 0.0142731 -0.0197194 0.029776 0.0749145 -0.0252599 0.0819741 -0.0678868 0.0046072 -0.0435015 -0.055884 -0.0012185 -0.0257495 -0.1688905 0.0017232 -0.1093903 -0.0355035 0.0535036 -0.0496065 -0.1382934 -0.0322622 0.0189458 0.0311342 -0.093587 0.0388525 -0.0411379 -0.2090821 0.0491502 0.0336618 0.0748275 0.0763564 0.0705192 0.02803 0.068062 0.0183574 0.0677772 0.0118605 0.1020707 -0.0264681 -0.1895204 0.020197 0.1352359 0.0849529 0.0963138 -0.1344586 -0.0430678 0.0760128 -0.0686974 0.0549016 0.0949333 -0.0202635 0.0405689 -0.015778 0.0426893 0.0364623 0.0606662 0.0769614 -0.1865967 -0.1675333 -0.0595813 -0.1181671 -0.0304305 0.0630039 -0.0007378 -0.1332686 -0.0151123 0.0413178 -0.1447244 -0.0123664 -0.1571588 -0.0179953 0.0990905 -0.0044994 -0.1021065 -0.001235 -0.020889 0.0373131 -0.1166881 0.0576899 -0.1267081 -0.1464053 0.0896451 0.0323239 0.0457093 0.0237675 -0.0216748 0.1300186 0.0797859 0.1487194 -0.0753042 -0.0701436 0.0667674 -0.0505372 0.0126623 0.5254883 -0.1427123 -0.0119192 -0.1079094 0.5747124 0.045997 -0.0113907 -0.0097641 0.3995815 0.2074493 -0.0136986 0.0173879 -0.0067141 0.1234855 0.0088426 0.0264749 0.0420508 0.1304068 0.1834953 -0.0091777 0.0252633 -0.0152608 0.0858006 0.0486119 0.0275007 0.0393525 0.0647698 0.0186921 -0.0204044 -0.0913249 -0.0280268 0.1874358 -0.0485095 -0.0806933 -0.0566693 0.1050627 0.0865077 0.0305826 0.0527676 0.0323012 0.1696221 -0.0788105 0.0525773 -0.0810312 0.0223505 0.0938717 0.025877 0.0555273 0.0202707 0.1620809 -0.0737366 0.0519318 -0.0690932 0.038005 0.0375676 -0.0299173 -0.0808238 -0.0156819 0.1783079 -0.0452969 -0.0685467 -0.0437054 0.0846151 319.3061185|-4.341776|258.805229|-9.2360201|20.5382226|282.7510566 0.000001638 0.000019709 -0.000002738 -0.000001189 -0.000020773 0.000010453 -0.000001832 -0.000002579 0.000009040 0.000000820 0.000001530 -0.000010346 0.000011343 -0.000013175 -0.000013748 0.000012818 -0.000002739 -0.000028125 -0.000001596 -0.000003956 0.000006832 -0.000000533 -0.000007377 0.000007264 -0.000003434 -0.000002576 0.000001606 -0.000003496 -0.000010807 0.000016554 0.000003051 -0.000005127 -0.000006840 -0.000003319 0.000009741 0.000009921 0.000001961 0.000007025 -0.000018271 0.000000096 0.000001522 0.000003691 0.000000089 -0.000011701 -0.000028720 -0.000001047 0.000013193 -0.000000298 -0.000002412 -0.000003273 0.000008192 0.000001953 0.000019074 -0.000003284 -0.000001854 0.000001120 0.000005611 -0.000003473 0.000012990 -0.000000547 -0.000004605 -0.000004936 0.000019389 -0.000002500 0.000011184 0.000003302 -0.000004351 -0.000006806 0.000015034 -0.000006416 -0.000005837 0.000024671 -0.000003700 -0.000019060 0.000016507 0.000003078 -0.000003598 -0.000012257 0.000002582 -0.000017788 -0.000005638 0.000001448 -0.000006200 -0.000006799 -0.000002973 0.000013652 0.000007162 -0.000004499 0.000014754 0.000015128 0.000000180 0.000015001 -0.000000035 0.000000559 -0.000020988 -0.000001672 0.000004224 0.000015457 -0.000017229 0.000010133 -0.000018812 -0.000032599 0.000001132 0.000020186 -0.000003210 -0.000001989 -0.000012966 0.000011305 0.000000036 0.000028319 -0.000006797 -0.000001923 -0.000003382 0.000007492 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF28/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF28 water 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 14.2400000 5.6000000 5.6000000 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 576 A 556 A 556 881 576 78 78 1721.3628569260 38 38 38 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 -0.0456450501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.614966 0.000000 5.916380 2.767139 0.000000 6.944274 2.993721 2.358787 0.000000 7.519769 2.857008 2.985983 1.365467 0.000000 7.601510 4.857094 4.418021 2.190538 2.259361 0.000000 9.407595 2.487206 3.808119 3.176974 3.718975 4.717404 0.000000 8.196691 1.429910 2.370849 2.509141 3.030356 4.532181 1.559754 0.000000 6.818405 2.449085 1.420256 1.459845 2.467278 3.612605 2.629555 1.540814 0.000000 10.588160 2.950187 4.821272 4.607886 4.956611 6.178858 1.541457 2.484634 3.902146 0.000000 9.974943 2.993869 4.564267 3.149534 3.319794 4.029081 1.539276 2.587055 3.307575 2.499852 0.000000 9.267249 3.820514 4.261158 3.623584 4.563416 4.976313 1.538803 2.539377 3.000570 2.504539 2.516466 0.000000 7.014416 4.266378 3.466013 1.345427 2.213531 1.324864 3.900233 3.628863 2.529929 5.426397 3.613135 3.954835 0.000000 4.537993 4.120500 1.383066 2.981268 3.675375 4.638012 5.013968 3.685781 2.429911 6.122259 5.693616 5.208316 3.716755 0.000000 7.856364 4.097529 4.118575 2.096575 1.319816 1.363420 4.555850 4.173510 3.500872 5.866898 3.807533 5.221023 2.103128 4.549039 0.000000 4.033353 5.096850 2.462808 3.230536 4.203219 4.463133 5.426628 4.374513 2.914932 6.690963 6.039706 5.258602 3.459655 1.394979 4.778004 0.000000 4.025102 4.806014 2.342183 4.117644 4.482708 5.635419 6.149763 4.694478 3.650357 7.116349 6.816827 6.494403 4.904626 1.396797 5.354844 2.421213 0.000000 2.732270 6.411799 3.711448 4.481165 5.333234 5.350964 6.818097 5.758578 4.303753 8.078789 7.393510 6.579147 4.517788 2.410889 5.744081 1.395895 2.786830 0.000000 2.734932 6.180673 3.632743 5.158670 5.557321 6.364602 7.404129 6.003008 4.831936 8.430824 8.039079 7.601174 5.702929 2.416215 6.234356 2.800846 1.389253 2.422892 0.000000 1.768425 6.856663 4.148516 5.291843 5.906295 6.226083 7.675756 6.434388 5.077382 8.839176 8.274567 7.621913 5.524941 2.769569 6.391182 2.406671 2.397361 1.387970 1.392559 0.000000 8.181281 2.020211 2.496383 3.383049 4.004075 5.492409 2.147702 1.093294 2.092519 2.587133 3.489354 2.784805 4.474268 3.755322 5.188567 4.494569 4.667255 5.829768 5.960906 6.437857 0.000000 6.714385 3.376915 2.078059 2.055660 3.322727 3.890283 2.824405 2.161493 1.088538 4.133636 3.647989 2.594135 2.613850 2.683875 4.132758 2.693808 4.041623 4.056776 5.053170 5.042598 2.429552 0.000000 11.477006 3.948204 5.801223 5.317056 5.673185 6.634342 2.174137 3.453816 4.757751 1.093520 2.717055 2.747593 5.951442 7.063170 6.424744 7.513385 8.122579 8.897887 9.414267 9.743578 3.611216 4.865728 0.000000 10.464299 3.321396 4.826796 5.082490 5.574404 6.855148 2.187913 2.722056 4.097124 1.094578 3.467586 2.742103 5.955743 6.083720 6.588825 6.670466 7.023629 8.020793 8.312709 8.738050 2.358446 4.205795 1.771023 0.000000 10.886004 2.619292 4.987592 4.841599 4.899891 6.399661 2.189006 2.728018 4.240051 1.092531 2.763558 3.470920 5.796410 6.354089 5.858870 7.099921 7.201438 8.483878 8.565181 9.119229 2.914372 4.711168 1.769159 1.771974 0.000000 9.424187 3.457942 4.445774 2.569404 2.838727 3.035209 2.203456 2.940970 3.125658 3.474105 1.090988 2.750489 2.704663 5.384104 3.044084 5.547027 6.564352 6.835817 7.683654 7.785507 3.930468 3.384046 3.703921 4.342121 3.800655 0.000000 10.231008 2.651699 4.699278 3.389244 3.121145 4.237338 2.190181 2.807860 3.650735 2.789314 1.092579 3.480922 4.045244 5.892762 3.665213 6.433186 6.859556 7.774677 8.129114 8.516119 3.752358 4.251241 3.119389 3.802648 2.606479 1.772614 0.000000 10.946600 3.954577 5.596413 4.157049 4.347590 4.766014 2.159948 3.516489 4.300946 2.671210 1.093759 2.774736 4.424831 6.712935 4.670786 6.972512 7.872319 8.316931 9.082481 9.263097 4.281190 4.486884 2.425781 3.682974 3.025498 1.758260 1.764666 0.000000 10.288105 4.633851 5.346713 4.548333 5.396832 5.628626 2.166779 3.483352 4.067701 2.674641 2.793887 1.093482 4.730201 6.296313 5.927529 6.290444 7.587653 7.582808 8.686810 8.669291 3.708586 3.658924 2.460974 2.979586 3.700934 3.126137 3.802911 2.605467 0.000000 8.977813 4.080651 4.151551 4.101686 5.141907 5.694642 2.189091 2.716211 3.133159 2.810376 3.480707 1.094829 4.539484 5.028406 5.933885 5.082356 6.266835 6.356275 7.335457 7.358685 2.526329 2.562287 3.186880 2.602021 3.804621 3.753196 4.339493 3.793744 1.768919 0.000000 8.676064 4.194204 4.136959 3.129320 4.223709 4.206061 2.196022 2.898271 2.798486 3.473530 2.732776 1.093477 3.140618 4.871644 4.688984 4.687097 6.233539 5.948686 7.229144 7.092215 3.322476 2.206450 3.720292 3.786509 4.339576 2.512926 3.743562 3.085844 1.763356 1.774820 0.000000 8.512137 0.971417 2.913065 2.560289 2.055665 4.160359 2.839156 1.963508 2.525558 3.553004 2.866813 4.162610 3.789177 4.139594 3.249517 5.059656 4.816048 6.335969 6.141643 6.782530 2.810759 3.543752 4.433159 4.107293 3.203632 3.117241 2.360603 3.892494 4.960041 4.599746 4.337909 0.000000 6.879252 4.925051 3.824899 2.132228 3.240517 2.152820 4.152181 4.020097 2.854238 5.687804 4.067297 3.790996 1.078316 3.906026 3.160520 3.303166 5.194561 4.282288 5.868550 5.471921 4.706482 2.497729 6.139529 6.108834 6.231659 3.175887 4.711586 4.745767 4.517225 4.271005 2.806318 4.605343 0.000000 8.503297 4.699563 4.994386 3.137298 2.099129 2.155332 5.358536 5.014375 4.488079 6.550733 4.437992 6.148570 3.144210 5.413336 1.078686 5.716507 6.053389 6.591464 6.888002 7.117796 6.045311 5.186325 7.068480 7.341558 6.406374 3.752656 4.090541 5.217562 6.788382 6.907905 5.669480 3.764502 4.172916 0.000000 4.865003 5.079051 2.769626 2.927142 4.123643 4.039624 4.914321 4.132818 2.672118 6.260073 5.490139 4.521288 2.890786 2.172003 4.588816 1.080566 3.413350 2.132774 3.881030 3.375057 4.328963 2.127120 6.973445 6.288981 6.795676 4.932768 6.036192 6.332193 5.491585 4.406744 3.826140 5.045385 2.468812 5.606711 0.000000 4.886921 4.487003 2.524889 4.449161 4.571849 6.083399 6.199206 4.663304 3.920473 6.993842 6.872908 6.761846 5.432926 2.144736 5.570933 3.395938 1.083118 3.869846 2.152169 3.385959 4.591857 4.510955 8.047721 6.890052 6.928192 6.755877 6.767897 7.943004 7.844774 6.544556 6.647821 4.543370 5.864140 6.167160 4.304466 0.000000 2.872942 7.232273 4.603117 5.048584 5.989729 5.622118 7.352297 6.456137 4.973682 8.669171 7.877069 6.922506 4.815284 3.391693 6.233846 2.149346 3.869305 1.082476 3.403890 2.151251 6.551961 4.550102 9.407859 8.623758 9.164897 7.234640 8.357441 8.727599 7.853587 6.711760 6.184019 7.136071 4.378800 7.090565 2.446147 4.952315 0.000000 2.877450 6.865804 4.490326 6.088251 6.339852 7.256695 8.297131 6.839743 5.770308 9.244914 8.928389 8.581104 6.683267 3.398374 7.018688 3.883294 2.148712 3.403874 1.082449 2.156500 6.758417 6.066967 10.260920 9.101419 9.298132 8.612190 8.935189 9.989751 9.672016 8.296986 8.256991 6.827474 6.908865 7.572669 4.963438 2.484773 4.298452 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6361424 0.1545673 0.1431517 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 572 570 570 570 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53444985876 -1319.53444986 1 1.314778090561e+03 -6.536883001023e+03 2.181245513930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT763.500S Tue Aug 31 23:19:04 2021 GINC-BELVIS23 PAULAPLA 31-Aug-2021 0 Wavefunction triadimenol_RR CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5344499 RMSD=2.631e-09 Dipole=0.8861555,-0.3103186,1.8800704 Quadrupole=-4.8978806,-4.0324792,8.9303598,1.3760783,7.6837092,-4.1956033 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7060270834 -0.1595920136 0.548483001 0 2.5587294751 -1.0351555821 -1.7197388804 0 0.0343801904 -1.0334195974 -0.5862867809 0 1.1135872059 0.9980488527 -0.0644409067 0 1.3859624607 1.534408907 -1.2902589805 0 1.1230269927 3.165798736 0.2505664895 0 3.6801271541 -0.7913824902 0.4868957699 0 2.3855417772 -1.1513684782 -0.3051214553 0 1.0948998717 -0.4453809342 0.1530622415 0 4.7377135903 -1.8430871121 0.0976438673 0 4.2314161512 0.6045015295 0.1449046572 0 3.4177644677 -0.8884779184 2.0000554752 0 0.9655700052 1.9874026464 0.8352495403 0 -1.279973833 -0.7699835656 -0.2457785194 0 1.3816722463 2.8313510822 -1.0456435701 0 -1.6949332605 -0.2201988801 0.967280839 0 -2.2198247546 -1.1277946459 -1.21515607 0 -3.0573873559 -0.0343870555 1.2075221684 0 -3.5763912257 -0.9475296329 -0.9758727361 0 -3.9815546483 -0.3989172704 0.2382479314 0 2.1859367465 -2.2100805452 -0.1191675757 0 0.9600737205 -0.5976058943 1.2224382162 0 5.6739315238 -1.6468572799 0.6275256967 0 4.4041842664 -2.8521013321 0.3598459608 0 4.9443042493 -1.8193486544 -0.9749139438 0 3.5863933011 1.4100468087 0.4988769966 0 4.3787506497 0.7246547958 -0.931006841 0 5.2038302295 0.7329359411 0.628871413 0 4.3651435903 -0.8239561324 2.5422841167 0 2.9449507413 -1.8405863027 2.2619474584 0 2.7789549231 -0.0761266039 2.3574063377 0 2.4260525378 -0.1048923335 -1.9660282536 0 0.7519482187 1.8040538791 1.8761697292 0 1.5652820659 3.5570595871 -1.8223017012 0 -0.9942965642 0.0642570266 1.7391715485 0 -1.8777019873 -1.5488817461 -2.1525898203 0 -3.3838024108 0.3913539738 2.1477094572 0 -4.3044026302 -1.2265564928 -1.7267648955 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF28/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 triadimenol_RR CONF28 water 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 14.2400000 5.6000000 5.6000000 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 576 A 556 A 556 881 576 78 78 1721.3628569260 38 38 38 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 -0.0456450501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.614966 0.000000 5.916380 2.767139 0.000000 6.944274 2.993721 2.358787 0.000000 7.519769 2.857008 2.985983 1.365467 0.000000 7.601510 4.857094 4.418021 2.190538 2.259361 0.000000 9.407595 2.487206 3.808119 3.176974 3.718975 4.717404 0.000000 8.196691 1.429910 2.370849 2.509141 3.030356 4.532181 1.559754 0.000000 6.818405 2.449085 1.420256 1.459845 2.467278 3.612605 2.629555 1.540814 0.000000 10.588160 2.950187 4.821272 4.607886 4.956611 6.178858 1.541457 2.484634 3.902146 0.000000 9.974943 2.993869 4.564267 3.149534 3.319794 4.029081 1.539276 2.587055 3.307575 2.499852 0.000000 9.267249 3.820514 4.261158 3.623584 4.563416 4.976313 1.538803 2.539377 3.000570 2.504539 2.516466 0.000000 7.014416 4.266378 3.466013 1.345427 2.213531 1.324864 3.900233 3.628863 2.529929 5.426397 3.613135 3.954835 0.000000 4.537993 4.120500 1.383066 2.981268 3.675375 4.638012 5.013968 3.685781 2.429911 6.122259 5.693616 5.208316 3.716755 0.000000 7.856364 4.097529 4.118575 2.096575 1.319816 1.363420 4.555850 4.173510 3.500872 5.866898 3.807533 5.221023 2.103128 4.549039 0.000000 4.033353 5.096850 2.462808 3.230536 4.203219 4.463133 5.426628 4.374513 2.914932 6.690963 6.039706 5.258602 3.459655 1.394979 4.778004 0.000000 4.025102 4.806014 2.342183 4.117644 4.482708 5.635419 6.149763 4.694478 3.650357 7.116349 6.816827 6.494403 4.904626 1.396797 5.354844 2.421213 0.000000 2.732270 6.411799 3.711448 4.481165 5.333234 5.350964 6.818097 5.758578 4.303753 8.078789 7.393510 6.579147 4.517788 2.410889 5.744081 1.395895 2.786830 0.000000 2.734932 6.180673 3.632743 5.158670 5.557321 6.364602 7.404129 6.003008 4.831936 8.430824 8.039079 7.601174 5.702929 2.416215 6.234356 2.800846 1.389253 2.422892 0.000000 1.768425 6.856663 4.148516 5.291843 5.906295 6.226083 7.675756 6.434388 5.077382 8.839176 8.274567 7.621913 5.524941 2.769569 6.391182 2.406671 2.397361 1.387970 1.392559 0.000000 8.181281 2.020211 2.496383 3.383049 4.004075 5.492409 2.147702 1.093294 2.092519 2.587133 3.489354 2.784805 4.474268 3.755322 5.188567 4.494569 4.667255 5.829768 5.960906 6.437857 0.000000 6.714385 3.376915 2.078059 2.055660 3.322727 3.890283 2.824405 2.161493 1.088538 4.133636 3.647989 2.594135 2.613850 2.683875 4.132758 2.693808 4.041623 4.056776 5.053170 5.042598 2.429552 0.000000 11.477006 3.948204 5.801223 5.317056 5.673185 6.634342 2.174137 3.453816 4.757751 1.093520 2.717055 2.747593 5.951442 7.063170 6.424744 7.513385 8.122579 8.897887 9.414267 9.743578 3.611216 4.865728 0.000000 10.464299 3.321396 4.826796 5.082490 5.574404 6.855148 2.187913 2.722056 4.097124 1.094578 3.467586 2.742103 5.955743 6.083720 6.588825 6.670466 7.023629 8.020793 8.312709 8.738050 2.358446 4.205795 1.771023 0.000000 10.886004 2.619292 4.987592 4.841599 4.899891 6.399661 2.189006 2.728018 4.240051 1.092531 2.763558 3.470920 5.796410 6.354089 5.858870 7.099921 7.201438 8.483878 8.565181 9.119229 2.914372 4.711168 1.769159 1.771974 0.000000 9.424187 3.457942 4.445774 2.569404 2.838727 3.035209 2.203456 2.940970 3.125658 3.474105 1.090988 2.750489 2.704663 5.384104 3.044084 5.547027 6.564352 6.835817 7.683654 7.785507 3.930468 3.384046 3.703921 4.342121 3.800655 0.000000 10.231008 2.651699 4.699278 3.389244 3.121145 4.237338 2.190181 2.807860 3.650735 2.789314 1.092579 3.480922 4.045244 5.892762 3.665213 6.433186 6.859556 7.774677 8.129114 8.516119 3.752358 4.251241 3.119389 3.802648 2.606479 1.772614 0.000000 10.946600 3.954577 5.596413 4.157049 4.347590 4.766014 2.159948 3.516489 4.300946 2.671210 1.093759 2.774736 4.424831 6.712935 4.670786 6.972512 7.872319 8.316931 9.082481 9.263097 4.281190 4.486884 2.425781 3.682974 3.025498 1.758260 1.764666 0.000000 10.288105 4.633851 5.346713 4.548333 5.396832 5.628626 2.166779 3.483352 4.067701 2.674641 2.793887 1.093482 4.730201 6.296313 5.927529 6.290444 7.587653 7.582808 8.686810 8.669291 3.708586 3.658924 2.460974 2.979586 3.700934 3.126137 3.802911 2.605467 0.000000 8.977813 4.080651 4.151551 4.101686 5.141907 5.694642 2.189091 2.716211 3.133159 2.810376 3.480707 1.094829 4.539484 5.028406 5.933885 5.082356 6.266835 6.356275 7.335457 7.358685 2.526329 2.562287 3.186880 2.602021 3.804621 3.753196 4.339493 3.793744 1.768919 0.000000 8.676064 4.194204 4.136959 3.129320 4.223709 4.206061 2.196022 2.898271 2.798486 3.473530 2.732776 1.093477 3.140618 4.871644 4.688984 4.687097 6.233539 5.948686 7.229144 7.092215 3.322476 2.206450 3.720292 3.786509 4.339576 2.512926 3.743562 3.085844 1.763356 1.774820 0.000000 8.512137 0.971417 2.913065 2.560289 2.055665 4.160359 2.839156 1.963508 2.525558 3.553004 2.866813 4.162610 3.789177 4.139594 3.249517 5.059656 4.816048 6.335969 6.141643 6.782530 2.810759 3.543752 4.433159 4.107293 3.203632 3.117241 2.360603 3.892494 4.960041 4.599746 4.337909 0.000000 6.879252 4.925051 3.824899 2.132228 3.240517 2.152820 4.152181 4.020097 2.854238 5.687804 4.067297 3.790996 1.078316 3.906026 3.160520 3.303166 5.194561 4.282288 5.868550 5.471921 4.706482 2.497729 6.139529 6.108834 6.231659 3.175887 4.711586 4.745767 4.517225 4.271005 2.806318 4.605343 0.000000 8.503297 4.699563 4.994386 3.137298 2.099129 2.155332 5.358536 5.014375 4.488079 6.550733 4.437992 6.148570 3.144210 5.413336 1.078686 5.716507 6.053389 6.591464 6.888002 7.117796 6.045311 5.186325 7.068480 7.341558 6.406374 3.752656 4.090541 5.217562 6.788382 6.907905 5.669480 3.764502 4.172916 0.000000 4.865003 5.079051 2.769626 2.927142 4.123643 4.039624 4.914321 4.132818 2.672118 6.260073 5.490139 4.521288 2.890786 2.172003 4.588816 1.080566 3.413350 2.132774 3.881030 3.375057 4.328963 2.127120 6.973445 6.288981 6.795676 4.932768 6.036192 6.332193 5.491585 4.406744 3.826140 5.045385 2.468812 5.606711 0.000000 4.886921 4.487003 2.524889 4.449161 4.571849 6.083399 6.199206 4.663304 3.920473 6.993842 6.872908 6.761846 5.432926 2.144736 5.570933 3.395938 1.083118 3.869846 2.152169 3.385959 4.591857 4.510955 8.047721 6.890052 6.928192 6.755877 6.767897 7.943004 7.844774 6.544556 6.647821 4.543370 5.864140 6.167160 4.304466 0.000000 2.872942 7.232273 4.603117 5.048584 5.989729 5.622118 7.352297 6.456137 4.973682 8.669171 7.877069 6.922506 4.815284 3.391693 6.233846 2.149346 3.869305 1.082476 3.403890 2.151251 6.551961 4.550102 9.407859 8.623758 9.164897 7.234640 8.357441 8.727599 7.853587 6.711760 6.184019 7.136071 4.378800 7.090565 2.446147 4.952315 0.000000 2.877450 6.865804 4.490326 6.088251 6.339852 7.256695 8.297131 6.839743 5.770308 9.244914 8.928389 8.581104 6.683267 3.398374 7.018688 3.883294 2.148712 3.403874 1.082449 2.156500 6.758417 6.066967 10.260920 9.101419 9.298132 8.612190 8.935189 9.989751 9.672016 8.296986 8.256991 6.827474 6.908865 7.572669 4.963438 2.484773 4.298452 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6361424 0.1545673 0.1431517 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 7.92D-07 NBFU= 555 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= 572 570 570 570 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53444985876 -1319.53444986 1 1.314778090561e+03 -6.536883001023e+03 2.181245513930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.8968 253.19 0.0284 0.000 77 81 0.24455 78 79 0.65026 -1319.35449552 2 Singlet-A 5.2179 237.61 0.0014 0.000 78 80 0.67857 78 81 0.17988 3 Singlet-A 5.5239 224.45 0.2534 0.000 77 79 -0.23394 78 80 -0.15560 78 81 0.63707 4 Singlet-A 5.6855 218.07 0.0009 0.000 78 82 0.52867 78 83 -0.41313 78 84 0.16536 5 Singlet-A 5.9247 209.27 0.0032 0.000 78 82 0.37512 78 83 0.55348 78 84 0.19724 6 Singlet-A 6.1823 200.55 0.0114 0.000 77 79 0.14139 77 80 0.66733 7 Singlet-A 6.2607 198.03 0.0206 0.000 73 80 -0.10177 74 80 -0.39442 74 81 -0.13149 76 79 0.29977 76 80 0.40357 76 81 0.10122 77 79 0.13928 77 80 -0.13036 8 Singlet-A 6.2774 197.51 0.1231 0.000 74 80 0.28748 75 79 -0.19201 76 79 0.46700 76 80 -0.13620 77 79 0.28777 78 84 0.13083 9 Singlet-A 6.2997 196.81 0.0042 0.000 76 79 -0.10127 78 82 -0.24281 78 84 0.59854 78 88 -0.19160 10 Singlet-A 6.3292 195.89 0.0011 0.000 73 80 0.13755 74 80 0.39102 74 81 0.12790 75 79 0.10653 75 80 0.15151 76 80 0.48870 76 81 0.11801 PT30660.900S Tue Aug 31 23:51:17 2021 GINC-BELVIS23 PAULAPLA 31-Aug-2021 0 Electronic spectrum triadimenol_RR CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5344499 RMSD=3.206e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7060270834 -0.1595920136 0.548483001 0 2.5587294751 -1.0351555821 -1.7197388804 0 0.0343801904 -1.0334195974 -0.5862867809 0 1.1135872059 0.9980488527 -0.0644409067 0 1.3859624607 1.534408907 -1.2902589805 0 1.1230269927 3.165798736 0.2505664895 0 3.6801271541 -0.7913824902 0.4868957699 0 2.3855417772 -1.1513684782 -0.3051214553 0 1.0948998717 -0.4453809342 0.1530622415 0 4.7377135903 -1.8430871121 0.0976438673 0 4.2314161512 0.6045015295 0.1449046572 0 3.4177644677 -0.8884779184 2.0000554752 0 0.9655700052 1.9874026464 0.8352495403 0 -1.279973833 -0.7699835656 -0.2457785194 0 1.3816722463 2.8313510822 -1.0456435701 0 -1.6949332605 -0.2201988801 0.967280839 0 -2.2198247546 -1.1277946459 -1.21515607 0 -3.0573873559 -0.0343870555 1.2075221684 0 -3.5763912257 -0.9475296329 -0.9758727361 0 -3.9815546483 -0.3989172704 0.2382479314 0 2.1859367465 -2.2100805452 -0.1191675757 0 0.9600737205 -0.5976058943 1.2224382162 0 5.6739315238 -1.6468572799 0.6275256967 0 4.4041842664 -2.8521013321 0.3598459608 0 4.9443042493 -1.8193486544 -0.9749139438 0 3.5863933011 1.4100468087 0.4988769966 0 4.3787506497 0.7246547958 -0.931006841 0 5.2038302295 0.7329359411 0.628871413 0 4.3651435903 -0.8239561324 2.5422841167 0 2.9449507413 -1.8405863027 2.2619474584 0 2.7789549231 -0.0761266039 2.3574063377 0 2.4260525378 -0.1048923335 -1.9660282536 0 0.7519482187 1.8040538791 1.8761697292 0 1.5652820659 3.5570595871 -1.8223017012 0 -0.9942965642 0.0642570266 1.7391715485 0 -1.8777019873 -1.5488817461 -2.1525898203 0 -3.3838024108 0.3913539738 2.1477094572 0 -4.3044026302 -1.2265564928 -1.7267648955 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF28/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF28 water 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 14.2400000 5.6000000 5.6000000 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 1070 A 950 A 950 1375 1070 78 78 1721.3628569260 38 38 38 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 -0.0456450501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.614966 0.000000 5.916380 2.767139 0.000000 6.944274 2.993721 2.358787 0.000000 7.519769 2.857008 2.985983 1.365467 0.000000 7.601510 4.857094 4.418021 2.190538 2.259361 0.000000 9.407595 2.487206 3.808119 3.176974 3.718975 4.717404 0.000000 8.196691 1.429910 2.370849 2.509141 3.030356 4.532181 1.559754 0.000000 6.818405 2.449085 1.420256 1.459845 2.467278 3.612605 2.629555 1.540814 0.000000 10.588160 2.950187 4.821272 4.607886 4.956611 6.178858 1.541457 2.484634 3.902146 0.000000 9.974943 2.993869 4.564267 3.149534 3.319794 4.029081 1.539276 2.587055 3.307575 2.499852 0.000000 9.267249 3.820514 4.261158 3.623584 4.563416 4.976313 1.538803 2.539377 3.000570 2.504539 2.516466 0.000000 7.014416 4.266378 3.466013 1.345427 2.213531 1.324864 3.900233 3.628863 2.529929 5.426397 3.613135 3.954835 0.000000 4.537993 4.120500 1.383066 2.981268 3.675375 4.638012 5.013968 3.685781 2.429911 6.122259 5.693616 5.208316 3.716755 0.000000 7.856364 4.097529 4.118575 2.096575 1.319816 1.363420 4.555850 4.173510 3.500872 5.866898 3.807533 5.221023 2.103128 4.549039 0.000000 4.033353 5.096850 2.462808 3.230536 4.203219 4.463133 5.426628 4.374513 2.914932 6.690963 6.039706 5.258602 3.459655 1.394979 4.778004 0.000000 4.025102 4.806014 2.342183 4.117644 4.482708 5.635419 6.149763 4.694478 3.650357 7.116349 6.816827 6.494403 4.904626 1.396797 5.354844 2.421213 0.000000 2.732270 6.411799 3.711448 4.481165 5.333234 5.350964 6.818097 5.758578 4.303753 8.078789 7.393510 6.579147 4.517788 2.410889 5.744081 1.395895 2.786830 0.000000 2.734932 6.180673 3.632743 5.158670 5.557321 6.364602 7.404129 6.003008 4.831936 8.430824 8.039079 7.601174 5.702929 2.416215 6.234356 2.800846 1.389253 2.422892 0.000000 1.768425 6.856663 4.148516 5.291843 5.906295 6.226083 7.675756 6.434388 5.077382 8.839176 8.274567 7.621913 5.524941 2.769569 6.391182 2.406671 2.397361 1.387970 1.392559 0.000000 8.181281 2.020211 2.496383 3.383049 4.004075 5.492409 2.147702 1.093294 2.092519 2.587133 3.489354 2.784805 4.474268 3.755322 5.188567 4.494569 4.667255 5.829768 5.960906 6.437857 0.000000 6.714385 3.376915 2.078059 2.055660 3.322727 3.890283 2.824405 2.161493 1.088538 4.133636 3.647989 2.594135 2.613850 2.683875 4.132758 2.693808 4.041623 4.056776 5.053170 5.042598 2.429552 0.000000 11.477006 3.948204 5.801223 5.317056 5.673185 6.634342 2.174137 3.453816 4.757751 1.093520 2.717055 2.747593 5.951442 7.063170 6.424744 7.513385 8.122579 8.897887 9.414267 9.743578 3.611216 4.865728 0.000000 10.464299 3.321396 4.826796 5.082490 5.574404 6.855148 2.187913 2.722056 4.097124 1.094578 3.467586 2.742103 5.955743 6.083720 6.588825 6.670466 7.023629 8.020793 8.312709 8.738050 2.358446 4.205795 1.771023 0.000000 10.886004 2.619292 4.987592 4.841599 4.899891 6.399661 2.189006 2.728018 4.240051 1.092531 2.763558 3.470920 5.796410 6.354089 5.858870 7.099921 7.201438 8.483878 8.565181 9.119229 2.914372 4.711168 1.769159 1.771974 0.000000 9.424187 3.457942 4.445774 2.569404 2.838727 3.035209 2.203456 2.940970 3.125658 3.474105 1.090988 2.750489 2.704663 5.384104 3.044084 5.547027 6.564352 6.835817 7.683654 7.785507 3.930468 3.384046 3.703921 4.342121 3.800655 0.000000 10.231008 2.651699 4.699278 3.389244 3.121145 4.237338 2.190181 2.807860 3.650735 2.789314 1.092579 3.480922 4.045244 5.892762 3.665213 6.433186 6.859556 7.774677 8.129114 8.516119 3.752358 4.251241 3.119389 3.802648 2.606479 1.772614 0.000000 10.946600 3.954577 5.596413 4.157049 4.347590 4.766014 2.159948 3.516489 4.300946 2.671210 1.093759 2.774736 4.424831 6.712935 4.670786 6.972512 7.872319 8.316931 9.082481 9.263097 4.281190 4.486884 2.425781 3.682974 3.025498 1.758260 1.764666 0.000000 10.288105 4.633851 5.346713 4.548333 5.396832 5.628626 2.166779 3.483352 4.067701 2.674641 2.793887 1.093482 4.730201 6.296313 5.927529 6.290444 7.587653 7.582808 8.686810 8.669291 3.708586 3.658924 2.460974 2.979586 3.700934 3.126137 3.802911 2.605467 0.000000 8.977813 4.080651 4.151551 4.101686 5.141907 5.694642 2.189091 2.716211 3.133159 2.810376 3.480707 1.094829 4.539484 5.028406 5.933885 5.082356 6.266835 6.356275 7.335457 7.358685 2.526329 2.562287 3.186880 2.602021 3.804621 3.753196 4.339493 3.793744 1.768919 0.000000 8.676064 4.194204 4.136959 3.129320 4.223709 4.206061 2.196022 2.898271 2.798486 3.473530 2.732776 1.093477 3.140618 4.871644 4.688984 4.687097 6.233539 5.948686 7.229144 7.092215 3.322476 2.206450 3.720292 3.786509 4.339576 2.512926 3.743562 3.085844 1.763356 1.774820 0.000000 8.512137 0.971417 2.913065 2.560289 2.055665 4.160359 2.839156 1.963508 2.525558 3.553004 2.866813 4.162610 3.789177 4.139594 3.249517 5.059656 4.816048 6.335969 6.141643 6.782530 2.810759 3.543752 4.433159 4.107293 3.203632 3.117241 2.360603 3.892494 4.960041 4.599746 4.337909 0.000000 6.879252 4.925051 3.824899 2.132228 3.240517 2.152820 4.152181 4.020097 2.854238 5.687804 4.067297 3.790996 1.078316 3.906026 3.160520 3.303166 5.194561 4.282288 5.868550 5.471921 4.706482 2.497729 6.139529 6.108834 6.231659 3.175887 4.711586 4.745767 4.517225 4.271005 2.806318 4.605343 0.000000 8.503297 4.699563 4.994386 3.137298 2.099129 2.155332 5.358536 5.014375 4.488079 6.550733 4.437992 6.148570 3.144210 5.413336 1.078686 5.716507 6.053389 6.591464 6.888002 7.117796 6.045311 5.186325 7.068480 7.341558 6.406374 3.752656 4.090541 5.217562 6.788382 6.907905 5.669480 3.764502 4.172916 0.000000 4.865003 5.079051 2.769626 2.927142 4.123643 4.039624 4.914321 4.132818 2.672118 6.260073 5.490139 4.521288 2.890786 2.172003 4.588816 1.080566 3.413350 2.132774 3.881030 3.375057 4.328963 2.127120 6.973445 6.288981 6.795676 4.932768 6.036192 6.332193 5.491585 4.406744 3.826140 5.045385 2.468812 5.606711 0.000000 4.886921 4.487003 2.524889 4.449161 4.571849 6.083399 6.199206 4.663304 3.920473 6.993842 6.872908 6.761846 5.432926 2.144736 5.570933 3.395938 1.083118 3.869846 2.152169 3.385959 4.591857 4.510955 8.047721 6.890052 6.928192 6.755877 6.767897 7.943004 7.844774 6.544556 6.647821 4.543370 5.864140 6.167160 4.304466 0.000000 2.872942 7.232273 4.603117 5.048584 5.989729 5.622118 7.352297 6.456137 4.973682 8.669171 7.877069 6.922506 4.815284 3.391693 6.233846 2.149346 3.869305 1.082476 3.403890 2.151251 6.551961 4.550102 9.407859 8.623758 9.164897 7.234640 8.357441 8.727599 7.853587 6.711760 6.184019 7.136071 4.378800 7.090565 2.446147 4.952315 0.000000 2.877450 6.865804 4.490326 6.088251 6.339852 7.256695 8.297131 6.839743 5.770308 9.244914 8.928389 8.581104 6.683267 3.398374 7.018688 3.883294 2.148712 3.403874 1.082449 2.156500 6.758417 6.066967 10.260920 9.101419 9.298132 8.612190 8.935189 9.989751 9.672016 8.296986 8.256991 6.827474 6.908865 7.572669 4.963438 2.484773 4.298452 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6361424 0.1545673 0.1431517 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= 950 RedAO= T EigKep= 1.12D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.61D-07 NBFU= 947 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= 1048 1048 1048 1048 1048 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53955794181 -1319.59621995574 -0.056662013927 -1319.59619967667 0.000020279067 -1319.59652619116 -0.000326514486 -1319.59656336639 -0.000037175234 -1319.59656698550 -0.000003619111 -1319.59656741898 -0.000000433475 -1319.59656745191 -0.000000032934 -1319.59656745665 -0.000000004739 -1319.59656745683 -0.000000000181 -1319.59656745667 0.000000000161 -1319.59656745662 0.000000000050 -1319.59656746 12 1.314506721138e+03 -6.537001849198e+03 2.181573613930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 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. PT30651.400S Wed Sep 1 00:23:23 2021 GINC-BELVIS23 PAULAPLA 01-Sep-2021 0 Single Point triadimenol_RR CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5965675 RMSD=4.050e-09 Dipole=0.9063612,-0.3443426,1.8116508 Quadrupole=-5.325175,-3.6846324,9.0098074,1.2670442,7.4786212,-4.0484798 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7060270834 -0.1595920136 0.548483001 0 2.5587294751 -1.0351555821 -1.7197388804 0 0.0343801904 -1.0334195974 -0.5862867809 0 1.1135872059 0.9980488527 -0.0644409067 0 1.3859624607 1.534408907 -1.2902589805 0 1.1230269927 3.165798736 0.2505664895 0 3.6801271541 -0.7913824902 0.4868957699 0 2.3855417772 -1.1513684782 -0.3051214553 0 1.0948998717 -0.4453809342 0.1530622415 0 4.7377135903 -1.8430871121 0.0976438673 0 4.2314161512 0.6045015295 0.1449046572 0 3.4177644677 -0.8884779184 2.0000554752 0 0.9655700052 1.9874026464 0.8352495403 0 -1.279973833 -0.7699835656 -0.2457785194 0 1.3816722463 2.8313510822 -1.0456435701 0 -1.6949332605 -0.2201988801 0.967280839 0 -2.2198247546 -1.1277946459 -1.21515607 0 -3.0573873559 -0.0343870555 1.2075221684 0 -3.5763912257 -0.9475296329 -0.9758727361 0 -3.9815546483 -0.3989172704 0.2382479314 0 2.1859367465 -2.2100805452 -0.1191675757 0 0.9600737205 -0.5976058943 1.2224382162 0 5.6739315238 -1.6468572799 0.6275256967 0 4.4041842664 -2.8521013321 0.3598459608 0 4.9443042493 -1.8193486544 -0.9749139438 0 3.5863933011 1.4100468087 0.4988769966 0 4.3787506497 0.7246547958 -0.931006841 0 5.2038302295 0.7329359411 0.628871413 0 4.3651435903 -0.8239561324 2.5422841167 0 2.9449507413 -1.8405863027 2.2619474584 0 2.7789549231 -0.0761266039 2.3574063377 0 2.4260525378 -0.1048923335 -1.9660282536 0 0.7519482187 1.8040538791 1.8761697292 0 1.5652820659 3.5570595871 -1.8223017012 0 -0.9942965642 0.0642570266 1.7391715485 0 -1.8777019873 -1.5488817461 -2.1525898203 0 -3.3838024108 0.3913539738 2.1477094572 0 -4.3044026302 -1.2265564928 -1.7267648955