Gaussian 16 GINC-DEPAZ24 PAULAPLA Optimization myclobutanil CONF101 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588680/Gau-15294.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588680/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF101/opt-b #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 myclobutanil CONF101 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 35 14 14 14 14 12 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 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 -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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7304 1.3366 1.4391 1.3357 1.3065 1.309 1.3472 1.1511 1.5456 1.5509 1.5241 1.4633 1.5228 1.0921 1.0932 1.0888 1.0879 1.5262 1.0938 1.0936 1.3891 1.3935 1.5223 1.0938 1.0924 1.3877 1.082 1.3842 1.0824 1.0906 1.0919 1.0909 1.3831 1.0811 1.3863 1.0811 1.0786 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.8123 109.6694 128.4539 102.3176 102.0388 111.209 111.7552 107.6268 107.1291 108.5607 110.5377 114.2544 107.4491 108.9192 110.5269 109.0531 106.3279 114.2463 107.9996 108.2247 108.3536 110.152 107.6519 112.6396 109.571 110.0462 108.8583 109.1554 106.3682 122.7244 118.7673 118.4973 113.8685 109.449 108.3391 109.6962 109.0608 106.1297 121.0564 121.035 117.9085 121.1402 120.8938 117.9654 111.0291 111.1868 112.3238 107.4925 107.035 107.5328 119.2937 119.8517 120.8546 119.1975 119.9493 120.853 110.4959 123.0016 126.4932 119.6486 119.5375 120.8139 115.4773 121.4396 123.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 3 3 -1 -2 180.2594 estimate D2E/DX2|estimate D2E/DX2 181.9096 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -177.6043 -0.2933 87.0914 -152.2814 -36.0079 -89.6747 30.9526 147.2261 0.3511 179.3042 177.433 -3.6139 0.1529 -179.4194 -0.2357 -179.1436 0.0477 179.6121 176.1615 53.1527 -61.635 56.491 -66.5177 178.6945 -65.0515 171.9398 57.152 61.0638 -59.3664 -176.8868 -176.5502 63.0197 -54.5008 -57.1614 -177.5915 64.888 -126.9289 54.2993 111.0261 -67.7456 -7.0829 174.1453 178.1185 56.7888 -59.8329 -60.5569 178.1133 61.4917 55.9883 -65.3415 178.0369 64.3446 -58.8239 -174.129 -173.9209 62.9107 -52.3944 -58.2058 178.6257 63.3206 -179.1517 0.9376 -0.3768 179.7125 179.124 -1.1654 0.2998 -179.9897 175.5775 55.9481 -64.6109 -61.3889 178.9817 58.4227 54.4524 -65.177 174.264 0.1796 -179.767 -179.907 0.1464 -0.0264 179.8026 -179.7452 0.0837 -179.8554 0.1041 0.0906 -179.9499 179.7802 -0.1794 -0.0471 179.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1613.3494513103 37 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= 550 RedAO= T EigKep= 1.07D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.96D-07 NBFU= 548 Berny optimization. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00211 0.00410 0.00434 0.00473 0.00575 0.00656 0.01483 0.01660 0.02170 0.02235 0.02262 0.02273 0.02279 0.02285 0.02292 0.02301 0.02586 0.02658 0.03495 0.03534 0.03602 0.04343 0.04774 0.04869 0.04896 0.05302 0.05484 0.05519 0.05604 0.05883 0.06878 0.07306 0.07551 0.08328 0.08426 0.08593 0.08914 0.09141 0.09834 0.12207 0.12388 0.12439 0.12814 0.14813 0.15560 0.15959 0.16001 0.16003 0.16008 0.16034 0.16055 0.16219 0.17702 0.18662 0.20107 0.21633 0.21954 0.22047 0.22192 0.23455 0.23569 0.23991 0.25001 0.25478 0.27200 0.27903 0.28926 0.29053 0.30085 0.30133 0.30740 0.32697 0.33027 0.34378 0.34396 0.34484 0.34531 0.34545 0.34584 0.34741 0.34770 0.34862 0.34975 0.35108 0.35804 0.35844 0.35872 0.36056 0.36186 0.36337 0.37760 0.39852 0.43388 0.43505 0.46803 0.47657 0.48199 0.48731 0.49804 0.51523 0.55032 0.59019 0.63768 1.33541 -6.17672756e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33824 2.57461 2.74673 2.54198 2.49620 2.50548 2.57537 2.18217 2.94507 2.95820 2.90749 2.77617 2.89264 2.06318 2.06623 2.05651 2.05761 2.90054 2.07045 2.06955 2.63710 2.64593 2.89463 2.07239 2.06978 2.63591 2.04636 2.62832 2.04655 2.06729 2.06981 2.06665 2.62278 2.04542 2.62915 2.04546 2.03782 2.03864 2.13518 1.91070 2.23435 1.79072 1.79160 1.93550 1.95659 1.87861 1.86736 1.89912 1.92644 1.99535 1.86907 1.88899 1.93458 1.90762 1.86306 1.99781 1.86621 1.89329 1.88507 1.91999 1.89880 1.96979 1.90604 1.91453 1.90239 1.90640 1.86152 2.13879 2.07384 2.07050 1.98806 1.90645 1.89059 1.91343 1.90358 1.85707 2.11303 2.10601 2.06413 2.11316 2.10428 2.06573 1.93705 1.93401 1.95263 1.88160 1.87575 1.87983 2.07591 2.09962 2.10766 2.07577 2.10134 2.10607 1.92682 2.14211 2.21421 2.08375 2.08146 2.11798 2.00487 2.12473 2.15356 3.14010 3.17045 -3.07387 -0.00867 1.44042 -2.75590 -0.71079 -1.60973 0.47715 2.52226 0.01078 -3.13991 3.07044 -0.08025 0.00401 -3.12943 -0.00770 -3.13973 0.00216 3.13544 3.05560 0.90543 -1.09730 0.96964 -1.18053 3.09993 -1.15208 2.98094 0.97821 0.89927 -1.17701 3.03603 3.03793 0.96164 -1.10850 -1.16383 3.04307 0.97293 -2.22745 0.92452 1.93030 -1.20092 -0.13340 3.01856 3.07894 0.96010 -1.07423 -1.08989 3.07446 1.04013 0.95887 -1.15997 3.08889 1.13017 -1.01567 -3.03160 -3.03212 1.10523 -0.91070 -1.00442 3.13292 1.11700 -3.13727 0.00793 -0.00603 3.13917 3.13638 -0.01009 0.00475 3.14147 3.06307 0.97306 -1.12509 -1.07809 3.11508 1.01694 0.94886 -1.14115 3.04389 0.00256 -3.13784 3.14063 0.00023 -0.00003 3.13794 -3.13685 0.00111 -3.13960 0.00235 0.00080 -3.14044 3.13835 -0.00360 0.00039 -3.14155 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -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 -0.00001 -0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00008 -0.00010 -0.00010 -0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00005 -0.00006 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00019 -0.00017 -0.00016 -0.00015 -0.00014 -0.00013 -0.00018 -0.00016 -0.00015 -0.00014 -0.00011 -0.00016 -0.00012 -0.00014 -0.00010 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00003 0.00004 -0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00009 0.00013 -0.00005 -0.00004 -0.00006 -0.00009 -0.00008 -0.00010 -0.00018 -0.00003 -0.00014 0.00001 -0.00004 -0.00006 0.00014 -0.00001 -0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00005 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00007 -0.00000 0.00006 -0.00002 -0.00000 -0.00001 -0.00000 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00003 0.00003 0.00004 0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00014 0.00011 -0.00013 -0.00014 -0.00016 -0.00010 -0.00010 -0.00012 -0.00015 -0.00003 -0.00018 -0.00006 -0.00003 -0.00005 0.00012 -0.00001 -0.00005 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00016 -0.00014 -0.00013 -0.00019 -0.00017 -0.00016 -0.00019 -0.00017 -0.00016 -0.00008 -0.00012 -0.00008 -0.00012 -0.00008 -0.00012 -0.00009 -0.00009 -0.00008 -0.00013 -0.00013 -0.00013 -0.00010 -0.00011 -0.00010 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 3.33825 2.57462 2.74672 2.54198 2.49620 2.50548 2.57538 2.18218 2.94505 2.95820 2.90748 2.77619 2.89264 2.06318 2.06623 2.05651 2.05761 2.90054 2.07045 2.06955 2.63709 2.64593 2.89463 2.07239 2.06978 2.63591 2.04636 2.62832 2.04655 2.06729 2.06981 2.06665 2.62278 2.04542 2.62915 2.04546 2.03782 2.03864 2.13518 1.91070 2.23435 1.79071 1.79160 1.93551 1.95656 1.87863 1.86736 1.89912 1.92644 1.99532 1.86905 1.88900 1.93458 1.90764 1.86307 1.99782 1.86619 1.89330 1.88507 1.91999 1.89879 1.96980 1.90604 1.91452 1.90239 1.90640 1.86152 2.13880 2.07382 2.07052 1.98806 1.90645 1.89059 1.91343 1.90358 1.85707 2.11303 2.10600 2.06415 2.11315 2.10428 2.06574 1.93706 1.93401 1.95263 1.88160 1.87576 1.87983 2.07590 2.09962 2.10766 2.07577 2.10134 2.10607 1.92683 2.14211 2.21421 2.08375 2.08145 2.11798 2.00488 2.12473 2.15355 3.14008 3.17043 -3.07373 -0.00856 1.44028 -2.75604 -0.71094 -1.60982 0.47704 2.52213 0.01063 -3.13993 3.07026 -0.08031 0.00398 -3.12948 -0.00758 -3.13974 0.00211 3.13541 3.05555 0.90542 -1.09733 0.96959 -1.18054 3.09990 -1.15211 2.98094 0.97820 0.89911 -1.17715 3.03590 3.03774 0.96148 -1.10866 -1.16402 3.04290 0.97276 -2.22753 0.92440 1.93021 -1.20105 -0.13348 3.01844 3.07885 0.96001 -1.07431 -1.09002 3.07433 1.04000 0.95877 -1.16007 3.08879 1.13011 -1.01573 -3.03165 -3.03217 1.10518 -0.91074 -1.00447 3.13288 1.11695 -3.13728 0.00792 -0.00600 3.13920 3.13639 -0.01009 0.00472 3.14142 3.06308 0.97307 -1.12507 -1.07808 3.11509 1.01695 0.94887 -1.14114 3.04391 0.00255 -3.13785 3.14062 0.00022 -0.00002 3.13795 -3.13683 0.00114 -3.13961 0.00233 0.00079 -3.14046 3.13836 -0.00358 0.00040 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001313 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.358468e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7665 1.3624 1.4535 1.3452 1.3209 1.3258 1.3628 1.1548 1.5585 1.5654 1.5386 1.4691 1.5307 1.0918 1.0934 1.0883 1.0888 1.5349 1.0956 1.0952 1.3955 1.4002 1.5318 1.0967 1.0953 1.3949 1.0829 1.3908 1.083 1.094 1.0953 1.0936 1.3879 1.0824 1.3913 1.0824 1.0784 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.3368 109.4753 128.0187 102.6006 102.6514 110.8958 112.1042 107.6364 106.9916 108.8117 110.3769 114.3251 107.0896 108.2312 110.8434 109.2986 106.7454 114.4659 106.9261 108.4774 108.0067 110.0071 108.793 112.8609 109.208 109.6944 108.9988 109.2284 106.6575 122.5439 118.8224 118.6311 113.9076 109.2318 108.323 109.6316 109.0669 106.4024 121.0679 120.6656 118.2661 121.075 120.5666 118.3579 110.9849 110.8108 111.8777 107.808 107.4725 107.7066 118.9408 120.2992 120.7599 118.9329 120.3977 120.669 110.3987 122.7339 126.8651 119.3901 119.2587 121.3512 114.8707 121.7378 123.3897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 3 -1 179.9144 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -176.1199 -0.4965 82.5297 -157.9013 -40.725 -92.2305 27.3384 144.5147 0.6177 -179.9034 175.9231 -4.5979 0.2298 -179.303 -0.4412 -179.8934 0.1237 179.6477 175.0728 51.8774 -62.8706 55.5563 -67.6392 177.6129 -66.0091 170.7954 56.0475 51.5244 -67.4378 173.9518 174.0603 55.0981 -63.5123 -66.6828 174.3551 55.7447 -127.6233 52.971 110.598 -68.8078 -7.6433 172.9509 176.41 55.0097 -61.5488 -62.4461 176.1536 59.5951 54.9392 -66.4611 176.9803 64.7538 -58.1939 -173.6978 -173.7275 63.3249 -52.1791 -57.5491 179.5033 63.9993 -179.7524 0.4543 -0.3455 179.8612 179.7012 -0.5779 0.2719 179.9928 175.5008 55.752 -64.4627 -61.7701 178.4811 58.2664 54.3658 -65.3831 174.4022 0.1469 -179.7848 179.945 0.0133 -0.0014 179.7907 -179.7284 0.0638 -179.8857 0.1345 0.0457 -179.9341 179.8142 -0.206 0.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413545024 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.068036 0.000000 8.811834 1.336559 0.000000 10.169727 2.172997 2.244119 0.000000 7.440915 3.631248 3.412118 5.011295 0.000000 6.034790 2.511819 3.295125 4.413656 2.614015 0.000000 6.751140 3.043634 4.001142 4.362966 3.399264 1.545553 0.000000 6.633848 1.439052 2.425908 3.572761 3.445536 1.550907 2.555071 0.000000 6.657819 4.486375 5.283194 5.686238 3.718257 2.577106 1.522842 3.935610 0.000000 4.511464 3.790830 4.568316 5.826003 3.466161 1.524118 2.541229 2.473990 3.040936 0.000000 7.780345 5.406419 6.250775 6.151907 4.983928 3.933643 2.537232 5.090973 1.526180 4.469685 0.000000 6.723290 2.910604 3.097528 4.582870 1.151118 1.463259 2.428894 2.447687 3.012179 2.455374 4.380630 0.000000 3.985154 4.757816 5.251836 6.831456 3.462839 2.557625 3.681363 3.502572 3.830519 1.389067 5.321130 2.800041 0.000000 3.982359 4.418480 5.429943 6.367630 4.814530 2.511776 3.027507 3.057463 3.517781 1.393503 4.683459 3.746144 2.391325 0.000000 7.782215 5.845934 6.901424 6.540758 6.156900 4.545867 3.108563 5.454220 2.554790 4.897374 1.522331 5.366473 5.930790 4.671635 0.000000 2.697230 5.991970 6.534067 8.106544 4.789737 3.831971 4.822336 4.646085 4.808871 2.417459 6.202059 4.185979 1.387713 2.770070 6.642762 0.000000 2.698336 5.721449 6.676118 7.713825 5.847010 3.799368 4.338482 4.315494 4.561096 2.419241 5.659761 4.872476 2.772293 1.384173 5.538703 2.408128 0.000000 8.983371 1.335652 2.184516 1.309034 4.604065 3.394858 3.340316 2.499090 4.781173 4.720192 5.348556 3.910902 5.841065 5.127173 5.607731 7.054727 6.468836 0.000000 1.730371 6.388625 7.144403 8.482356 5.824719 4.304520 5.076448 4.965267 5.106758 2.781099 6.339928 5.036400 2.391029 2.389503 6.461423 1.383122 1.386257 7.312495 0.000000 10.003167 2.058758 1.306534 1.347151 4.315038 4.281518 4.618450 3.446617 5.888401 5.669927 6.600843 4.101837 6.452508 6.441901 7.208991 7.757556 7.745569 2.064948 8.317843 0.000000 6.651534 3.274328 4.454944 4.521754 4.406496 2.143302 1.092121 2.700770 2.162895 2.803124 2.798253 3.357368 4.121141 2.768087 2.787653 5.085497 4.057312 3.347424 5.048117 5.003756 0.000000 7.813561 2.721501 3.552113 3.556961 3.401465 2.163212 1.093203 2.792161 2.145007 3.475068 2.740539 2.634366 4.548659 4.046220 3.425298 5.781356 5.390024 2.736059 6.120763 3.905656 1.749034 0.000000 6.460093 2.055441 3.255072 3.902699 4.450285 2.157401 2.764661 1.088848 4.170498 2.704013 5.172034 3.379972 3.916317 2.749600 5.222905 4.858635 3.969223 2.664687 4.869111 4.082998 2.459387 3.125402 0.000000 6.398555 2.057572 2.574569 4.185479 3.574112 2.179761 3.497471 1.087893 4.742114 2.659992 6.019682 2.735670 3.342227 3.328346 6.430050 4.386543 4.373441 3.284953 4.808680 3.775281 3.693437 3.793455 1.757125 0.000000 6.985196 4.697182 5.238494 5.866970 3.058590 2.797874 2.152041 4.250502 1.093773 3.342661 2.145856 2.662867 3.808655 4.147741 3.479032 4.870549 5.141033 5.126811 5.437973 5.864966 3.062342 2.507231 4.726062 4.933678 0.000000 5.703143 5.068199 5.923629 6.509741 4.191755 2.828454 2.157934 4.233005 1.093587 2.699230 2.149527 3.427211 3.355666 2.960113 2.782960 4.084979 3.764557 5.491737 4.248844 6.671272 2.509949 3.054194 4.349239 4.909910 1.751124 0.000000 8.713740 5.228688 5.962217 5.611550 4.959169 4.207641 2.769810 5.210541 2.153469 5.052565 1.093841 4.478471 5.939532 5.401491 2.153235 6.961071 6.503503 4.999619 7.198169 6.115826 3.133974 2.520969 5.378200 6.187935 2.489601 3.052940 0.000000 7.984590 6.367669 7.126846 7.133982 5.427631 4.707517 3.461578 5.999239 2.138160 5.072294 1.092409 4.973913 5.712600 5.323123 2.144069 6.480699 6.137425 6.380950 6.662731 7.505238 3.804586 3.706754 6.136906 6.861192 2.404236 2.479461 1.747506 0.000000 4.819001 4.812497 5.041693 6.802055 2.766795 2.793541 3.988225 3.763978 4.081204 2.156344 5.595407 2.442830 1.081957 3.383960 6.434014 2.121771 3.853867 5.970828 3.359355 6.246928 4.648972 4.679850 4.423228 3.520721 3.769762 3.799669 6.086629 5.923525 0.000000 4.817955 4.188084 5.367652 5.934967 5.265642 2.713583 2.825789 2.984365 3.532700 2.159282 4.447732 4.131374 3.382843 1.082445 4.165120 3.852188 2.119630 4.641695 3.359613 6.224274 2.197345 3.754144 2.362038 3.496614 4.359921 3.148088 5.100073 5.224572 4.297307 0.000000 8.716730 6.735762 7.763741 7.186280 7.057385 5.591191 4.110621 6.461986 3.496297 5.984794 2.167568 6.338008 6.992067 5.737384 1.090574 7.678079 6.547060 6.355641 7.469959 7.946071 3.800491 4.264511 6.215287 7.464555 4.294546 3.760502 2.510344 2.456627 7.466812 5.194530 0.000000 6.980751 6.283613 7.389690 7.246334 6.466463 4.686017 3.456388 5.652819 2.795875 4.687331 2.170566 5.615450 5.640715 4.249465 1.091939 6.144176 4.888479 6.199008 5.803817 7.846067 3.038848 4.049486 5.337046 6.537098 3.764401 2.578760 3.068871 2.527810 6.270135 3.813057 1.759991 0.000000 7.905549 5.209491 6.351308 5.801563 6.157190 4.287351 2.857840 4.910474 2.877962 4.778289 2.183842 5.270708 5.977685 4.462892 1.090900 6.755947 5.450313 4.828948 6.518771 6.589256 2.252025 3.070002 4.549694 5.932504 3.877943 3.214782 2.511018 3.068848 6.525714 3.756544 1.753989 1.760708 0.000000 2.852269 6.811445 7.206240 8.922564 5.189562 4.698104 5.733309 5.521077 5.607076 3.392533 7.002307 4.794083 2.141988 3.851162 7.547509 1.081117 3.391030 7.939000 2.148399 8.457901 6.090680 6.646788 5.831249 5.152722 5.510998 4.890307 7.751093 7.172623 2.432340 4.933304 8.558395 7.041902 7.734207 0.000000 2.852771 6.384798 7.435583 8.280403 6.853471 4.651438 4.998287 5.021504 5.225691 3.395255 6.130159 5.836683 3.853330 2.139792 5.745766 3.390479 1.081060 6.995072 2.151163 8.439425 4.512172 6.033471 4.475304 5.133806 5.932799 4.408655 7.008036 6.613118 4.934927 2.431552 6.677806 4.991392 5.606956 4.289002 0.000000 8.857059 2.125258 3.210959 2.134579 5.255009 3.603363 3.224733 2.827532 4.642238 4.782002 5.017211 4.421447 6.044530 4.914191 4.998636 7.164463 6.230629 1.078616 7.232729 3.122824 2.905918 2.733680 2.597126 3.744216 5.197212 5.294311 4.732605 6.096880 6.340994 4.232364 5.697441 5.576383 4.099246 8.126762 6.616594 0.000000 10.888043 3.097642 2.083306 2.136368 4.788891 5.201180 5.569412 4.432410 6.746729 6.579816 7.433382 4.803910 7.242928 7.434887 8.132860 8.558759 8.719785 3.106203 9.211636 1.078501 6.029593 4.808309 5.123743 4.632512 6.603915 7.564710 6.870666 8.282632 6.916633 7.270648 8.828336 8.810887 7.552860 9.182357 9.449463 4.135126 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4629470 0.1734012 0.1487932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.143742 0.000000 9.026549 1.362424 0.000000 10.192425 2.193303 2.261944 0.000000 7.489175 3.792597 3.539572 5.320014 0.000000 6.091161 2.539264 3.307718 4.456944 2.623580 0.000000 6.815190 2.981484 3.854134 4.266090 3.419335 1.558463 0.000000 6.702083 1.453507 2.467262 3.605270 3.467290 1.565411 2.572860 0.000000 6.700968 4.460335 5.172326 5.622227 3.758340 2.595612 1.530718 3.961913 0.000000 4.553218 3.825772 4.663597 5.849892 3.481501 1.538578 2.569162 2.495079 3.064295 0.000000 7.857124 5.341624 6.050163 5.993992 5.009154 3.961488 2.554321 5.125896 1.534901 4.515471 0.000000 6.775461 3.033661 3.184262 4.791365 1.154757 1.469087 2.444251 2.468170 3.042377 2.469714 4.403715 0.000000 4.024995 4.840786 5.423747 6.936319 3.474072 2.573837 3.716495 3.522615 3.870705 1.395492 5.378798 2.813113 0.000000 4.022353 4.406549 5.493798 6.287810 4.835327 2.530775 3.049018 3.090765 3.517190 1.400168 4.717932 3.765750 2.404243 0.000000 7.913045 5.733994 6.674023 6.243338 6.198345 4.594158 3.135281 5.500762 2.570582 4.977100 1.531773 5.408029 6.026982 4.745844 0.000000 2.730082 6.073453 6.731651 8.191063 4.805626 3.856172 4.862272 4.677360 4.845231 2.429416 6.263312 4.205416 1.394864 2.786453 6.751294 0.000000 2.731067 5.726930 6.784965 7.641503 5.870634 3.824415 4.366587 4.355359 4.563859 2.430080 5.699752 4.896484 2.786952 1.390849 5.626391 2.423077 0.000000 8.945245 1.345160 2.210812 1.325843 4.874016 3.443489 3.312532 2.516074 4.783066 4.714175 5.311520 4.106911 5.892409 5.021426 5.450593 7.075947 6.359400 0.000000 1.766521 6.429472 7.305541 8.481136 5.839902 4.324740 5.106248 4.997615 5.120436 2.786702 6.387190 5.053558 2.396997 2.396341 6.560388 1.387916 1.391286 7.257285 0.000000 10.167691 2.094342 1.320932 1.362828 4.557966 4.313389 4.467956 3.496368 5.770188 5.749353 6.361718 4.261939 6.623665 6.454076 6.889563 7.939148 7.793297 2.099201 8.435900 0.000000 6.731235 3.130049 4.262348 4.277815 4.420859 2.149614 1.091787 2.699174 2.173565 2.834120 2.834437 3.366969 4.160883 2.800770 2.837027 5.135780 4.100194 3.164133 5.092523 4.762227 0.000000 7.874437 2.653927 3.312415 3.482686 3.399732 2.165768 1.093402 2.806813 2.155204 3.495233 2.753265 2.629929 4.569336 4.071552 3.442232 5.809777 5.420904 2.788616 6.146175 3.687352 1.753687 0.000000 6.415514 2.053783 3.297781 3.910315 4.466512 2.165193 2.841624 1.088257 4.227719 2.650059 5.275409 3.393026 3.844791 2.708862 5.346728 4.782763 3.917319 2.645907 4.794349 4.124275 2.534358 3.239844 0.000000 6.592445 2.073990 2.641448 4.224385 3.494220 2.191444 3.514025 1.088842 4.772448 2.751262 6.054314 2.682353 3.413151 3.480685 6.509554 4.499577 4.548111 3.297491 4.959772 3.845016 3.729027 3.763371 1.770123 0.000000 6.981732 4.723305 5.173101 5.922372 3.090698 2.796219 2.155700 4.268814 1.095634 3.329663 2.156681 2.677320 3.805390 4.116658 3.497155 4.859066 5.106769 5.225768 5.406228 5.835012 3.068387 2.521218 4.764817 4.925646 0.000000 5.748567 5.039278 5.864938 6.420755 4.259829 2.853969 2.161565 4.256354 1.095160 2.730480 2.159281 3.479479 3.423490 2.941978 2.794330 4.144443 3.752473 5.440645 4.267568 6.584328 2.505092 3.060402 4.364083 4.974601 1.757182 0.000000 8.782765 5.156484 5.701154 5.465845 4.956062 4.221094 2.779612 5.235408 2.160436 5.085159 1.096659 4.477916 5.976044 5.433979 2.162809 7.003685 6.541572 5.005761 7.234945 5.827680 3.167295 2.527353 5.498119 6.183714 2.501480 3.062027 0.000000 8.045464 6.324558 6.954004 7.015532 5.456760 4.733954 3.479384 6.034831 2.147691 5.111481 1.095282 4.998652 5.766167 5.345537 2.154554 6.534346 6.162426 6.370894 6.697796 7.302621 3.839973 3.722092 6.226668 6.895895 2.415074 2.494967 1.755183 0.000000 4.862892 4.921120 5.234202 6.975106 2.770204 2.799445 4.017383 3.770073 4.129047 2.159050 5.651371 2.446443 1.082885 3.394851 6.522758 2.132818 3.869623 6.080990 3.369652 6.467229 4.678632 4.689274 4.349586 3.530059 3.781142 3.885285 6.115259 5.981374 0.000000 4.861362 4.123431 5.360497 5.767050 5.281488 2.724542 2.832924 3.013977 3.512907 2.162313 4.466533 4.144829 3.393581 1.082988 4.218911 3.869258 2.130308 4.464222 3.370389 6.149396 2.216385 3.775158 2.362110 3.644731 4.321558 3.095623 5.125788 5.231085 4.304038 0.000000 8.856803 6.617815 7.504011 6.861489 7.092112 5.639962 4.139810 6.511345 3.514245 6.066474 2.177913 6.375513 7.088996 5.818367 1.093965 7.789943 6.643750 6.199616 7.576207 7.582086 3.856012 4.284249 6.354630 7.540312 4.314981 3.775843 2.522962 2.467262 7.554461 5.259561 0.000000 7.119967 6.175788 7.209888 6.950148 6.520070 4.735999 3.478560 5.697956 2.804783 4.770729 2.176731 5.665632 5.749308 4.320186 1.095298 6.267091 4.976739 6.011918 5.912850 7.568728 3.077020 4.063049 5.429958 6.642292 3.774618 2.582651 3.077443 2.535631 6.374730 3.852683 1.768993 0.000000 8.049819 5.059716 6.085780 5.428911 6.185748 4.330608 2.876854 4.950804 2.886433 4.858894 2.188785 5.302209 6.070125 4.550565 1.093623 6.865621 5.554430 4.609175 6.627161 6.213535 2.298829 3.077171 4.689676 6.008625 3.889203 3.217207 2.513916 3.077223 6.603919 3.831726 1.763859 1.767575 0.000000 2.873704 6.917573 7.441168 9.053998 5.211378 4.726481 5.778733 5.554099 5.654088 3.408474 7.070917 4.819237 2.154213 3.868842 7.662629 1.082389 3.404582 7.993962 2.152793 8.689572 6.144657 6.678534 5.752853 5.252449 5.511393 4.966622 7.798063 7.235977 2.453841 4.951637 8.676600 7.173928 7.847517 0.000000 2.872344 6.374080 7.528956 8.159672 6.881201 4.682241 5.029449 5.070525 5.223346 3.410475 6.168465 5.865394 3.869364 2.151654 5.833122 3.403469 1.082413 6.845312 2.154900 8.454593 4.561243 6.072750 4.444947 5.328159 5.896348 4.379635 7.051522 6.632545 4.952016 2.453021 6.778282 5.072586 5.719085 4.298584 0.000000 8.698838 2.130984 3.237188 2.153193 5.529550 3.663930 3.293719 2.834707 4.721618 4.729181 5.111198 4.624200 6.031606 4.735992 4.952753 7.097345 6.022484 1.078367 7.075714 3.156847 2.797459 2.970970 2.555900 3.735859 5.368081 5.266929 4.925164 6.202591 6.395727 3.987641 5.676775 5.445599 3.999728 8.087539 6.357768 0.000000 11.105857 3.134683 2.099498 2.153909 5.027722 5.225674 5.385213 4.485287 6.585914 6.675463 7.118605 4.952049 7.447816 7.464575 7.738201 8.786676 8.797163 3.140688 9.372373 1.078801 5.762103 4.533118 5.171454 4.714372 6.532958 7.454781 6.482015 8.003397 7.175318 7.203284 8.368168 8.476634 7.104356 9.472324 9.492091 4.169831 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4658619 0.1685625 0.1481975 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= 564 563 564 564 564 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1598.5013485377 37 37 37 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 -0.0408761939 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 570 A 550 A 550 873 570 76 76 1600.4336048611 37 37 37 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 -0.0411818280 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 570 A 550 A 550 873 570 76 76 1599.6931588933 37 37 37 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 -0.0413182280 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 570 A 550 A 550 873 570 76 76 1600.7015639493 37 37 37 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 -0.0411484791 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 570 A 550 A 550 873 570 76 76 1601.3929924255 37 37 37 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 -0.0411578506 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 570 A 550 A 550 873 570 76 76 1600.9728330134 37 37 37 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 -0.0411515035 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 570 A 550 A 550 873 570 76 76 1601.2157540606 37 37 37 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 -0.0411582548 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 570 A 550 A 550 873 570 76 76 1601.3595137995 37 37 37 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 -0.0411818703 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 570 A 550 A 550 873 570 76 76 1601.6439057882 37 37 37 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 -0.0411917861 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 570 A 550 A 550 873 570 76 76 1602.2444899076 37 37 37 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 -0.0412355701 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 570 A 550 A 550 873 570 76 76 1602.1475250264 37 37 37 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 -0.0412237875 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 570 A 550 A 550 873 570 76 76 1602.1082723194 37 37 37 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 -0.0412217636 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 570 A 550 A 550 873 570 76 76 1602.1985187215 37 37 37 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 -0.0412254503 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 570 A 550 A 550 873 570 76 76 1602.3493716953 37 37 37 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 -0.0412351087 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 570 A 550 A 550 873 570 76 76 1602.3003528973 37 37 37 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 -0.0412320277 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 570 A 550 A 550 873 570 76 76 1602.2854698927 37 37 37 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 -0.0412306517 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 570 A 550 A 550 873 570 76 76 1602.2839659559 37 37 37 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 -0.0412298120 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.89D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.80945184996 -1261.00918750250 -0.199735652540 -1261.25887656029 -0.249689057797 -1261.28474934111 -0.025872780816 -1261.30574702587 -0.020997684756 -1261.30653544919 -0.000788423320 -1261.30664687440 -0.000111425214 -1261.30665332928 -0.000006454881 -1261.30665390218 -0.000000572900 -1261.30665400034 -0.000000098156 -1261.30665400444 -0.000000004104 -1261.30665400486 -0.000000000419 -1261.30665400502 -0.000000000160 -1261.30665400511 -0.000000000088 -1261.30665400516 -0.000000000054 -1261.30665401 15 1.257225795276e+03 -6.179505243645e+03 2.047656945421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -1.32101844e+00 1.28849949e+00 -2.25014459e+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 17 7 7 7 7 6 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 -0.005631504 0.014803960 0.000048979 0.000204114 0.009726299 -0.006911529 -0.010543619 -0.001311600 0.014908745 0.006789215 -0.013224578 -0.005434214 0.000652307 -0.003139414 0.007054154 0.000223656 -0.000907739 0.002034738 0.003541144 -0.002084465 -0.003901417 -0.005954367 0.005971893 -0.004106725 0.000555256 0.001482942 0.002672106 -0.000627541 0.000504699 -0.000213325 0.002218497 -0.000372257 0.001531548 -0.000134742 0.002289782 -0.002030234 -0.000398099 -0.002115336 0.004425344 0.001704787 -0.001097796 -0.005166658 0.001251698 0.000816374 -0.003675299 -0.001601246 0.001341253 0.004787603 0.000334672 0.001907498 -0.004404394 0.005518705 0.009622079 -0.012164764 0.002939626 -0.007440413 -0.000106656 -0.000730178 -0.016703509 0.006880894 -0.000750059 -0.000074991 0.000404404 -0.000484803 -0.000701974 0.000368656 0.001126977 -0.000195030 -0.000307250 -0.000397637 -0.000423671 0.001452274 -0.000457019 -0.000639287 0.001200452 -0.000675752 0.001020365 -0.000499904 0.000260750 -0.001996947 -0.000016248 0.001332959 0.001122002 0.001121306 0.000379079 -0.000958753 0.000271516 0.000204084 -0.000654654 0.000001885 0.002413217 -0.000055255 -0.000591407 -0.000982790 0.002146725 0.000296996 -0.001224685 -0.001186301 -0.000843432 -0.000528954 0.000974189 0.000617752 -0.000273070 0.001098770 -0.000604990 -0.000214529 0.000938447 0.000618199 -0.000040148 -0.000483308 0.000280893 0.016703509 0.004259487 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.30977369592 -1261.30977692473 -0.000003228819 -1261.30977694728 -0.000000022549 -1261.30977695494 -0.000000007657 -1261.30977695633 -0.000000001393 -1261.30977695683 -0.000000000493 -1261.30977695684 -0.000000000008 -1261.30977695689 -0.000000000055 -1261.30977696 8 1.256648341116e+03 -6.156898887648e+03 2.036689620678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT114379.100S Tue Jul 27 15:02:26 2021 -1.22270328e+00 1.09901598e+00 -2.20265248e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.309777 5.782E-9 4.711E-6 10.1195593,-15.5797433,5.460184,3.7094202,0.3446209,2.0040465 C01 [X(C15H17Cl1N4)] 0.172099 1.5947332 -2.2319779 -0.000000005 -0.000001424 0.000007341 0.000009699 0.000010986 -0.000001095 -0.000010925 -0.000005421 -0.000000693 0.000013620 0.000001801 0.000001333 0.000004527 -0.000004472 0.000005571 0.000000961 0.000004609 -0.000013503 -0.000001717 -0.000000336 -0.000002671 0.000008847 -0.000000808 0.000012505 0.000002326 0.000000461 -0.000002564 -0.000000068 -0.000000330 0.000002147 -0.000001139 0.000001362 -0.000005078 0.000002891 -0.000002996 0.000005900 0.000001845 0.000003646 0.000005197 0.000000177 -0.000004100 0.000002895 -0.000001643 0.000000609 -0.000004948 0.000003363 -0.000003081 0.000005075 -0.000000233 -0.000000789 0.000005705 -0.000021051 -0.000004322 -0.000009179 -0.000000247 0.000000674 0.000006867 -0.000000913 -0.000000515 0.000000177 -0.000005481 0.000005089 -0.000001328 0.000000493 -0.000000596 -0.000003005 -0.000003470 -0.000000816 0.000001894 0.000000458 -0.000001108 0.000002422 0.000002819 -0.000000239 -0.000002962 -0.000001027 0.000000607 -0.000002308 0.000000227 -0.000000022 -0.000005808 0.000000794 0.000000360 -0.000005725 0.000005818 -0.000002964 0.000002523 0.000000503 -0.000000362 0.000001278 -0.000002879 0.000001776 -0.000006809 -0.000002752 0.000001382 -0.000004162 -0.000004128 0.000001504 -0.000003826 0.000003649 -0.000001121 0.000006118 -0.000003213 0.000000339 0.000004364 -0.000004099 0.000000951 -0.000001336 0.000001976 -0.000000333 -0.000002314 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ24 PAULAPLA Optimization myclobutanil CONF101 water EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF101 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 35 14 14 14 14 12 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 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 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF101/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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7665 1.3624 1.4535 1.3452 1.3209 1.3258 1.3628 1.1548 1.5585 1.5654 1.5386 1.4691 1.5307 1.0918 1.0934 1.0883 1.0888 1.5349 1.0956 1.0952 1.3955 1.4002 1.5318 1.0967 1.0953 1.3949 1.0829 1.3908 1.083 1.094 1.0953 1.0936 1.3879 1.0824 1.3913 1.0824 1.0784 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.3368 109.4753 128.0187 102.6006 102.6514 110.8958 112.1042 107.6364 106.9916 108.8117 110.3769 114.3251 107.0896 108.2312 110.8434 109.2986 106.7454 114.4659 106.9261 108.4774 108.0067 110.0071 108.793 112.8609 109.208 109.6944 108.9988 109.2284 106.6575 122.5439 118.8224 118.6311 113.9076 109.2318 108.323 109.6316 109.0669 106.4024 121.0679 120.6656 118.2661 121.075 120.5666 118.3579 110.9849 110.8108 111.8777 107.808 107.4725 107.7066 118.9408 120.2992 120.7599 118.9329 120.3977 120.669 110.3987 122.7339 126.8651 119.3901 119.2587 121.3512 114.8707 121.7378 123.3897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 3 3 -1 -2 179.9144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6536 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -176.1199 -0.4965 82.5297 -157.9013 -40.725 -92.2305 27.3384 144.5147 0.6177 -179.9034 175.9231 -4.5979 0.2298 -179.303 -0.4412 -179.8934 0.1237 179.6477 175.0728 51.8774 -62.8706 55.5563 -67.6392 177.6129 -66.0091 170.7954 56.0475 51.5244 -67.4378 173.9518 174.0603 55.0981 -63.5123 -66.6828 174.3551 55.7447 -127.6233 52.971 110.598 -68.8078 -7.6433 172.9509 176.41 55.0097 -61.5488 -62.4461 176.1536 59.5951 54.9392 -66.4611 176.9803 64.7538 -58.1939 -173.6978 -173.7275 63.3249 -52.1791 -57.5491 179.5033 63.9993 -179.7524 0.4543 -0.3455 179.8612 179.7012 -0.5779 0.2719 179.9928 175.5008 55.752 -64.4627 -61.7701 178.4811 58.2664 54.3658 -65.3831 174.4022 0.1469 -179.7848 179.945 0.0133 -0.0014 179.7907 -179.7284 0.0638 -179.8857 0.1345 0.0457 -179.9341 179.8142 -0.206 0.0226 -179.9976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00170 0.00210 0.00231 0.00365 0.00430 0.00640 0.00795 0.01486 0.01724 0.01759 0.02147 0.02229 0.02407 0.02577 0.02634 0.02865 0.02937 0.03427 0.03660 0.03776 0.03792 0.03887 0.03935 0.04128 0.04240 0.04503 0.04616 0.04974 0.05763 0.05846 0.06429 0.06738 0.07080 0.07261 0.07284 0.07623 0.08636 0.08804 0.09213 0.10213 0.10992 0.11153 0.11325 0.11773 0.11944 0.11988 0.12180 0.12708 0.13000 0.13356 0.13985 0.15207 0.15731 0.17370 0.17886 0.18300 0.19047 0.19709 0.20110 0.20403 0.21852 0.22232 0.22322 0.23061 0.24762 0.25156 0.25757 0.26727 0.27855 0.28515 0.29170 0.30049 0.31961 0.32185 0.32427 0.32649 0.32810 0.32836 0.33071 0.33197 0.33748 0.33948 0.34091 0.34306 0.34451 0.34735 0.35130 0.36091 0.36216 0.36393 0.36846 0.36961 0.37259 0.37477 0.39734 0.41542 0.41711 0.43278 0.46447 0.47202 0.48744 0.50491 0.54801 1.20448 Angle between quadratic step and forces= 75.81 degrees. 1 2 0.00041435 0.00000008 0.00000004 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 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 3.33824 2.57461 2.74673 2.54198 2.49620 2.50548 2.57537 2.18217 2.94507 2.95820 2.90749 2.77617 2.89264 2.06318 2.06623 2.05651 2.05761 2.90054 2.07045 2.06955 2.63710 2.64593 2.89463 2.07239 2.06978 2.63591 2.04636 2.62832 2.04655 2.06729 2.06981 2.06665 2.62278 2.04542 2.62915 2.04546 2.03782 2.03864 2.13518 1.91070 2.23435 1.79072 1.79160 1.93550 1.95659 1.87861 1.86736 1.89912 1.92644 1.99535 1.86907 1.88899 1.93458 1.90762 1.86306 1.99781 1.86621 1.89329 1.88507 1.91999 1.89880 1.96979 1.90604 1.91453 1.90239 1.90640 1.86152 2.13879 2.07384 2.07050 1.98806 1.90645 1.89059 1.91343 1.90358 1.85707 2.11303 2.10601 2.06413 2.11316 2.10428 2.06573 1.93705 1.93401 1.95263 1.88160 1.87575 1.87983 2.07591 2.09962 2.10766 2.07577 2.10134 2.10607 1.92682 2.14211 2.21421 2.08375 2.08146 2.11798 2.00487 2.12473 2.15356 3.14010 3.17045 -3.07387 -0.00867 1.44042 -2.75590 -0.71079 -1.60973 0.47715 2.52226 0.01078 -3.13991 3.07044 -0.08025 0.00401 -3.12943 -0.00770 -3.13973 0.00216 3.13544 3.05560 0.90543 -1.09730 0.96964 -1.18053 3.09993 -1.15208 2.98094 0.97821 0.89927 -1.17701 3.03603 3.03793 0.96164 -1.10850 -1.16383 3.04307 0.97293 -2.22745 0.92452 1.93030 -1.20092 -0.13340 3.01856 3.07894 0.96010 -1.07423 -1.08989 3.07446 1.04013 0.95887 -1.15997 3.08889 1.13017 -1.01567 -3.03160 -3.03212 1.10523 -0.91070 -1.00442 3.13292 1.11700 -3.13727 0.00793 -0.00603 3.13917 3.13638 -0.01009 0.00475 3.14147 3.06307 0.97306 -1.12509 -1.07809 3.11508 1.01694 0.94886 -1.14115 3.04389 0.00256 -3.13784 3.14063 0.00023 -0.00003 3.13794 -3.13685 0.00111 -3.13960 0.00235 0.00080 -3.14044 3.13835 -0.00360 0.00039 -3.14155 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -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 0.00004 -0.00009 0.00003 0.00005 -0.00004 0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00016 0.00011 -0.00008 -0.00005 -0.00010 -0.00001 0.00002 -0.00003 -0.00015 -0.00004 -0.00021 -0.00010 -0.00003 -0.00004 0.00012 0.00000 -0.00005 -0.00004 -0.00003 0.00004 0.00000 -0.00006 0.00001 -0.00003 -0.00004 0.00003 -0.00001 -0.00021 -0.00020 -0.00019 -0.00026 -0.00025 -0.00024 -0.00025 -0.00024 -0.00022 0.00038 0.00023 0.00036 0.00020 0.00037 0.00022 -0.00028 -0.00029 -0.00027 -0.00036 -0.00037 -0.00035 -0.00031 -0.00032 -0.00030 -0.00017 -0.00016 -0.00016 -0.00015 -0.00015 -0.00014 -0.00016 -0.00015 -0.00014 -0.00011 -0.00010 0.00004 0.00006 0.00011 0.00006 -0.00004 -0.00009 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -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 0.00004 -0.00009 0.00003 0.00005 -0.00004 0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00016 0.00011 -0.00008 -0.00005 -0.00010 -0.00001 0.00002 -0.00003 -0.00015 -0.00004 -0.00021 -0.00010 -0.00003 -0.00004 0.00012 0.00000 -0.00005 -0.00004 -0.00003 0.00004 0.00000 -0.00006 0.00001 -0.00003 -0.00004 0.00003 -0.00001 -0.00021 -0.00020 -0.00019 -0.00026 -0.00025 -0.00024 -0.00025 -0.00024 -0.00022 0.00038 0.00023 0.00036 0.00020 0.00037 0.00022 -0.00028 -0.00029 -0.00027 -0.00036 -0.00037 -0.00035 -0.00031 -0.00032 -0.00030 -0.00017 -0.00016 -0.00016 -0.00015 -0.00015 -0.00014 -0.00016 -0.00015 -0.00014 -0.00011 -0.00010 0.00004 0.00006 0.00011 0.00006 -0.00004 -0.00009 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 3.33824 2.57463 2.74672 2.54198 2.49620 2.50548 2.57538 2.18218 2.94505 2.95818 2.90748 2.77621 2.89265 2.06318 2.06623 2.05651 2.05761 2.90053 2.07045 2.06955 2.63709 2.64593 2.89463 2.07239 2.06978 2.63591 2.04636 2.62832 2.04656 2.06729 2.06981 2.06665 2.62278 2.04542 2.62915 2.04546 2.03782 2.03864 2.13518 1.91070 2.23435 1.79072 1.79160 1.93554 1.95650 1.87864 1.86740 1.89908 1.92645 1.99531 1.86904 1.88902 1.93457 1.90765 1.86309 1.99782 1.86618 1.89329 1.88510 1.91999 1.89877 1.96981 1.90605 1.91450 1.90238 1.90641 1.86152 2.13882 2.07380 2.07052 1.98806 1.90644 1.89059 1.91343 1.90359 1.85707 2.11303 2.10599 2.06416 2.11315 2.10429 2.06574 1.93706 1.93402 1.95262 1.88160 1.87576 1.87983 2.07591 2.09963 2.10765 2.07578 2.10133 2.10607 1.92683 2.14211 2.21421 2.08375 2.08145 2.11798 2.00488 2.12473 2.15355 3.14006 3.17041 -3.07371 -0.00856 1.44034 -2.75595 -0.71089 -1.60973 0.47716 2.52223 0.01063 -3.13994 3.07023 -0.08035 0.00398 -3.12947 -0.00758 -3.13973 0.00211 3.13540 3.05557 0.90547 -1.09730 0.96958 -1.18052 3.09990 -1.15212 2.98097 0.97820 0.89906 -1.17721 3.03585 3.03766 0.96139 -1.10874 -1.16408 3.04283 0.97271 -2.22706 0.92475 1.93066 -1.20072 -0.13303 3.01878 3.07865 0.95981 -1.07450 -1.09025 3.07410 1.03978 0.95856 -1.16028 3.08859 1.13000 -1.01583 -3.03176 -3.03227 1.10508 -0.91084 -1.00458 3.13278 1.11685 -3.13738 0.00783 -0.00599 3.13923 3.13648 -0.01003 0.00470 3.14138 3.06309 0.97308 -1.12505 -1.07808 3.11509 1.01696 0.94888 -1.14114 3.04392 0.00255 -3.13784 3.14061 0.00021 -0.00001 3.13796 -3.13679 0.00118 -3.13961 0.00233 0.00078 -3.14047 3.13836 -0.00357 0.00040 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001817 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.361075e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1602.2839659559 37 37 37 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 -0.0412298120 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.143742 0.000000 9.026549 1.362424 0.000000 10.192425 2.193303 2.261944 0.000000 7.489175 3.792597 3.539572 5.320014 0.000000 6.091161 2.539264 3.307718 4.456944 2.623580 0.000000 6.815190 2.981484 3.854134 4.266090 3.419335 1.558463 0.000000 6.702083 1.453507 2.467262 3.605270 3.467290 1.565411 2.572860 0.000000 6.700968 4.460335 5.172326 5.622227 3.758340 2.595612 1.530718 3.961913 0.000000 4.553218 3.825772 4.663597 5.849892 3.481501 1.538578 2.569162 2.495079 3.064295 0.000000 7.857124 5.341624 6.050163 5.993992 5.009154 3.961488 2.554321 5.125896 1.534901 4.515471 0.000000 6.775461 3.033661 3.184262 4.791365 1.154757 1.469087 2.444251 2.468170 3.042377 2.469714 4.403715 0.000000 4.024995 4.840786 5.423747 6.936319 3.474072 2.573837 3.716495 3.522615 3.870705 1.395492 5.378798 2.813113 0.000000 4.022353 4.406549 5.493798 6.287810 4.835327 2.530775 3.049018 3.090765 3.517190 1.400168 4.717932 3.765750 2.404243 0.000000 7.913045 5.733994 6.674023 6.243338 6.198345 4.594158 3.135281 5.500762 2.570582 4.977100 1.531773 5.408029 6.026982 4.745844 0.000000 2.730082 6.073453 6.731651 8.191063 4.805626 3.856172 4.862272 4.677360 4.845231 2.429416 6.263312 4.205416 1.394864 2.786453 6.751294 0.000000 2.731067 5.726930 6.784965 7.641503 5.870634 3.824415 4.366587 4.355359 4.563859 2.430080 5.699752 4.896484 2.786952 1.390849 5.626391 2.423077 0.000000 8.945245 1.345160 2.210812 1.325843 4.874016 3.443489 3.312532 2.516074 4.783066 4.714175 5.311520 4.106911 5.892409 5.021426 5.450593 7.075947 6.359400 0.000000 1.766521 6.429472 7.305541 8.481136 5.839902 4.324740 5.106248 4.997615 5.120436 2.786702 6.387190 5.053558 2.396997 2.396341 6.560388 1.387916 1.391286 7.257285 0.000000 10.167691 2.094342 1.320932 1.362828 4.557966 4.313389 4.467956 3.496368 5.770188 5.749353 6.361718 4.261939 6.623665 6.454076 6.889563 7.939148 7.793297 2.099201 8.435900 0.000000 6.731235 3.130049 4.262348 4.277815 4.420859 2.149614 1.091787 2.699174 2.173565 2.834120 2.834437 3.366969 4.160883 2.800770 2.837027 5.135780 4.100194 3.164133 5.092523 4.762227 0.000000 7.874437 2.653927 3.312415 3.482686 3.399732 2.165768 1.093402 2.806813 2.155204 3.495233 2.753265 2.629929 4.569336 4.071552 3.442232 5.809777 5.420904 2.788616 6.146175 3.687352 1.753687 0.000000 6.415514 2.053783 3.297781 3.910315 4.466512 2.165193 2.841624 1.088257 4.227719 2.650059 5.275409 3.393026 3.844791 2.708862 5.346728 4.782763 3.917319 2.645907 4.794349 4.124275 2.534358 3.239844 0.000000 6.592445 2.073990 2.641448 4.224385 3.494220 2.191444 3.514025 1.088842 4.772448 2.751262 6.054314 2.682353 3.413151 3.480685 6.509554 4.499577 4.548111 3.297491 4.959772 3.845016 3.729027 3.763371 1.770123 0.000000 6.981732 4.723305 5.173101 5.922372 3.090698 2.796219 2.155700 4.268814 1.095634 3.329663 2.156681 2.677320 3.805390 4.116658 3.497155 4.859066 5.106769 5.225768 5.406228 5.835012 3.068387 2.521218 4.764817 4.925646 0.000000 5.748567 5.039278 5.864938 6.420755 4.259829 2.853969 2.161565 4.256354 1.095160 2.730480 2.159281 3.479479 3.423490 2.941978 2.794330 4.144443 3.752473 5.440645 4.267568 6.584328 2.505092 3.060402 4.364083 4.974601 1.757182 0.000000 8.782765 5.156484 5.701154 5.465845 4.956062 4.221094 2.779612 5.235408 2.160436 5.085159 1.096659 4.477916 5.976044 5.433979 2.162809 7.003685 6.541572 5.005761 7.234945 5.827680 3.167295 2.527353 5.498119 6.183714 2.501480 3.062027 0.000000 8.045464 6.324558 6.954004 7.015532 5.456760 4.733954 3.479384 6.034831 2.147691 5.111481 1.095282 4.998652 5.766167 5.345537 2.154554 6.534346 6.162426 6.370894 6.697796 7.302621 3.839973 3.722092 6.226668 6.895895 2.415074 2.494967 1.755183 0.000000 4.862892 4.921120 5.234202 6.975106 2.770204 2.799445 4.017383 3.770073 4.129047 2.159050 5.651371 2.446443 1.082885 3.394851 6.522758 2.132818 3.869623 6.080990 3.369652 6.467229 4.678632 4.689274 4.349586 3.530059 3.781142 3.885285 6.115259 5.981374 0.000000 4.861362 4.123431 5.360497 5.767050 5.281488 2.724542 2.832924 3.013977 3.512907 2.162313 4.466533 4.144829 3.393581 1.082988 4.218911 3.869258 2.130308 4.464222 3.370389 6.149396 2.216385 3.775158 2.362110 3.644731 4.321558 3.095623 5.125788 5.231085 4.304038 0.000000 8.856803 6.617815 7.504011 6.861489 7.092112 5.639962 4.139810 6.511345 3.514245 6.066474 2.177913 6.375513 7.088996 5.818367 1.093965 7.789943 6.643750 6.199616 7.576207 7.582086 3.856012 4.284249 6.354630 7.540312 4.314981 3.775843 2.522962 2.467262 7.554461 5.259561 0.000000 7.119967 6.175788 7.209888 6.950148 6.520070 4.735999 3.478560 5.697956 2.804783 4.770729 2.176731 5.665632 5.749308 4.320186 1.095298 6.267091 4.976739 6.011918 5.912850 7.568728 3.077020 4.063049 5.429958 6.642292 3.774618 2.582651 3.077443 2.535631 6.374730 3.852683 1.768993 0.000000 8.049819 5.059716 6.085780 5.428911 6.185748 4.330608 2.876854 4.950804 2.886433 4.858894 2.188785 5.302209 6.070125 4.550565 1.093623 6.865621 5.554430 4.609175 6.627161 6.213535 2.298829 3.077171 4.689676 6.008625 3.889203 3.217207 2.513916 3.077223 6.603919 3.831726 1.763859 1.767575 0.000000 2.873704 6.917573 7.441168 9.053998 5.211378 4.726481 5.778733 5.554099 5.654088 3.408474 7.070917 4.819237 2.154213 3.868842 7.662629 1.082389 3.404582 7.993962 2.152793 8.689572 6.144657 6.678534 5.752853 5.252449 5.511393 4.966622 7.798063 7.235977 2.453841 4.951637 8.676600 7.173928 7.847517 0.000000 2.872344 6.374080 7.528956 8.159672 6.881201 4.682241 5.029449 5.070525 5.223346 3.410475 6.168465 5.865394 3.869364 2.151654 5.833122 3.403469 1.082413 6.845312 2.154900 8.454593 4.561243 6.072750 4.444947 5.328159 5.896348 4.379635 7.051522 6.632545 4.952016 2.453021 6.778282 5.072586 5.719085 4.298584 0.000000 8.698838 2.130984 3.237188 2.153193 5.529550 3.663930 3.293719 2.834707 4.721618 4.729181 5.111198 4.624200 6.031606 4.735992 4.952753 7.097345 6.022484 1.078367 7.075714 3.156847 2.797459 2.970970 2.555900 3.735859 5.368081 5.266929 4.925164 6.202591 6.395727 3.987641 5.676775 5.445599 3.999728 8.087539 6.357768 0.000000 11.105857 3.134683 2.099498 2.153909 5.027722 5.225674 5.385213 4.485287 6.585914 6.675463 7.118605 4.952049 7.447816 7.464575 7.738201 8.786676 8.797163 3.140688 9.372373 1.078801 5.762103 4.533118 5.171454 4.714372 6.532958 7.454781 6.482015 8.003397 7.175318 7.203284 8.368168 8.476634 7.104356 9.472324 9.492091 4.169831 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4658619 0.1685625 0.1481975 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.89D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30977695681 -1261.30977696 1 1.256648340357e+03 -6.156898890443e+03 2.036689624232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.42D+02 6.39D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.93D+01 9.63D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.74D-01 5.76D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.53D-03 3.71D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.05D-06 2.60D-04. 99 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.69D-08 1.10D-05. 33 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 2.17D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.21D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 690 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.857 6.328 236.023 11.721 -39.780 289.716 364.921 8.499 244.268 13.170 -49.702 318.693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69447.200S Tue Jul 27 16:15:09 2021 -1.22270319e+00 1.09901556e+00 -2.20265184e+00 3.56856539e+02 6.32804607e+00 2.36022704e+02 1.17213190e+01 -3.97796478e+01 2.89716234e+02 -14.7744 -6.7490 0.0025 0.0026 0.0026 2.6449 22.5703 24.4088 34.4727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4694 24.3346 34.3686 45.0863 65.9665 72.1698 95.5294 117.9949 133.1853 144.9477 162.2320 183.7629 221.8353 248.8554 268.4931 301.6644 316.2737 336.8917 374.8091 386.8975 414.6515 417.8539 437.8454 471.6954 527.3245 538.2542 633.1423 643.8166 658.6235 678.6373 687.3608 724.4993 737.3518 760.4079 775.9658 805.5115 835.1567 844.7421 878.3447 883.3169 888.6324 905.2975 908.9254 941.7520 969.0072 984.0543 993.1988 994.1756 1023.1986 1026.0298 1058.5384 1075.7713 1087.8586 1099.5622 1124.8428 1134.1927 1142.1744 1158.6353 1205.4729 1217.8976 1225.3326 1234.7039 1270.6100 1285.5868 1295.7340 1317.7634 1339.6033 1341.5418 1345.6337 1352.7819 1374.4364 1385.2191 1402.1821 1408.9439 1414.3978 1430.6512 1471.5221 1471.9866 1477.7426 1482.2254 1487.6629 1493.3342 1506.6107 1525.3272 1537.4496 1612.4335 1629.2375 2304.4589 3009.3070 3016.0363 3018.5922 3042.4570 3049.0393 3055.9650 3076.4382 3083.8016 3099.0954 3103.6580 3163.2995 3188.9470 3192.3071 3205.6469 3206.9216 3261.5990 3270.0436 5.1566 4.4897 3.3324 5.1691 4.1115 4.5256 4.1018 6.7122 2.7872 7.0028 6.8971 3.3637 2.7352 3.2283 2.4342 3.6289 2.4747 4.1146 4.1079 3.7922 3.2198 2.9494 3.5191 3.1733 3.7334 5.2571 4.8896 7.1300 4.0754 4.3759 3.7882 3.7636 2.7181 4.5875 1.5600 1.3169 1.2907 1.5799 1.9815 2.5053 1.4888 1.4644 6.3963 2.0579 1.4046 1.9741 1.6350 1.6574 5.7271 4.0614 2.6898 3.5205 2.5998 3.0311 2.1210 2.0773 1.7634 1.5419 2.8328 2.3757 1.1581 1.6947 1.5457 1.8626 1.6313 5.9898 2.0694 1.2836 1.2595 1.5434 1.3290 1.8090 1.3352 1.3080 1.3825 2.6424 1.1246 1.4075 1.0794 1.8526 1.0645 1.0675 1.2077 1.8059 3.3762 6.4481 5.4564 12.6775 1.0615 1.0392 1.0609 1.0961 1.0681 1.0954 1.1014 1.1022 1.1020 1.0602 1.1091 1.0893 1.0889 1.0949 1.0958 1.0953 1.0988 0.0015 0.0016 0.0023 0.0062 0.0105 0.0139 0.0221 0.0551 0.0291 0.0867 0.1070 0.0669 0.0793 0.1178 0.1034 0.1946 0.1458 0.2751 0.3400 0.3345 0.3262 0.3034 0.3975 0.4160 0.6117 0.8974 1.1549 1.7413 1.0416 1.1874 1.0545 1.1639 0.8707 1.5628 0.5534 0.5034 0.5304 0.6642 0.9007 1.1517 0.6927 0.7071 3.1134 1.0754 0.7771 1.1263 0.9502 0.9652 3.5327 2.5191 1.7757 2.4005 1.8128 2.1592 1.5811 1.5744 1.3554 1.2195 2.4254 2.0762 1.0245 1.5222 1.4703 1.8138 1.6137 6.1282 2.1880 1.3611 1.3437 1.6642 1.4792 2.0452 1.5467 1.5299 1.6295 3.1866 1.4348 1.7969 1.3887 2.3980 1.3881 1.4027 1.6152 2.4755 4.7020 9.8774 8.5335 39.6664 5.6637 5.5695 5.6953 5.9777 5.8506 6.0273 6.1419 6.1758 6.2358 6.0172 6.5388 6.5269 6.5383 6.6293 6.6398 6.8648 6.9226 0.8754 1.8836 0.2540 0.5343 3.4044 0.8559 4.6392 4.1619 2.2113 5.5789 1.7728 3.3121 0.7438 0.3781 0.5631 0.5928 2.1047 1.5787 3.0922 7.7427 1.9952 0.3549 16.6917 1.1437 38.6820 19.7992 2.7505 0.2096 26.9583 38.3039 19.0722 2.8641 16.1565 39.5336 21.2159 1.5075 7.3171 69.7497 4.2212 1.1211 30.4489 7.7932 9.4941 2.3095 0.4642 9.3310 1.3459 2.0769 56.8159 53.5859 6.0631 3.3096 2.5014 57.7113 86.7685 12.8989 15.7279 7.0480 3.4851 5.3416 0.2180 67.5316 3.0663 39.9395 30.4587 1.0865 15.1440 1.0128 1.4340 5.8089 5.2235 36.1813 1.8006 9.3534 2.1569 18.6499 7.2819 29.6322 2.8491 18.2350 10.6219 14.6474 48.6288 85.2688 108.1113 3.6112 7.6186 60.3533 56.3410 58.4023 12.8574 51.8910 20.3407 59.8738 100.6004 94.0400 38.4540 16.0421 1.2767 3.1003 1.1879 1.6760 0.2103 1.4595 5.7809 -0.00 0.15 0.01 0.04 -0.00 0.00 0.09 0.10 0.03 -0.00 0.11 -0.05 -0.02 -0.10 0.01 0.01 -0.09 0.00 -0.01 -0.08 0.01 0.04 -0.08 0.02 -0.04 -0.10 0.01 0.01 -0.08 -0.01 -0.08 -0.08 0.01 -0.00 -0.09 0.01 -0.03 0.11 0.06 0.05 -0.21 -0.08 -0.12 -0.08 0.01 -0.03 0.18 0.07 0.05 -0.14 -0.08 -0.01 0.01 -0.05 0.00 0.05 -0.00 0.07 0.16 -0.00 -0.03 -0.08 0.01 -0.01 -0.05 0.01 0.03 -0.13 0.01 0.10 -0.09 0.05 -0.02 -0.09 0.01 -0.04 -0.13 0.02 -0.08 -0.05 -0.01 -0.09 -0.09 0.01 -0.06 0.22 0.12 0.08 -0.35 -0.14 -0.15 -0.07 0.01 -0.12 -0.11 0.03 -0.11 -0.07 0.00 -0.06 0.33 0.12 0.07 -0.24 -0.13 -0.06 -0.06 -0.07 0.09 0.25 0.01 -0.01 -0.03 -0.05 -0.04 0.00 0.00 0.04 0.17 0.06 -0.09 0.07 -0.15 -0.07 0.01 0.08 -0.02 -0.03 0.06 0.02 -0.05 0.03 -0.03 -0.06 0.08 0.02 -0.00 -0.02 -0.02 -0.01 0.04 0.12 -0.04 0.01 -0.04 -0.01 0.07 -0.03 -0.05 0.00 -0.01 0.04 0.05 0.28 -0.06 -0.01 -0.03 -0.06 -0.02 -0.00 0.03 0.02 -0.12 -0.05 -0.12 -0.01 -0.02 -0.01 0.00 0.20 -0.04 0.06 -0.07 0.02 0.01 -0.07 0.07 -0.09 -0.12 0.08 0.01 -0.06 0.14 -0.06 -0.00 -0.01 0.04 0.05 -0.08 0.09 -0.10 0.11 0.09 -0.00 -0.04 -0.04 -0.09 -0.01 0.00 0.07 0.08 0.34 -0.08 0.00 0.30 -0.01 -0.11 0.31 -0.10 0.05 -0.04 -0.10 -0.05 0.01 0.06 0.03 -0.19 -0.18 -0.18 0.04 0.33 -0.02 -0.03 -0.05 0.04 0.00 0.02 -0.01 -0.02 -0.04 -0.04 0.02 0.03 0.07 0.03 0.03 -0.06 -0.02 0.02 -0.05 -0.05 0.03 -0.05 -0.00 0.03 -0.04 -0.09 0.01 -0.06 -0.02 -0.01 -0.03 0.01 -0.01 0.09 0.01 0.02 -0.05 -0.01 0.09 0.03 -0.03 -0.11 -0.07 0.27 0.04 0.07 -0.01 0.08 0.05 -0.03 -0.13 -0.05 0.03 0.06 0.05 -0.02 -0.03 0.01 -0.01 -0.04 0.01 -0.06 0.02 -0.05 -0.05 0.06 -0.05 0.02 0.03 -0.05 -0.00 0.02 -0.06 -0.20 -0.05 -0.06 -0.06 0.08 -0.16 -0.03 -0.07 0.26 -0.08 -0.01 0.03 -0.00 0.18 0.07 -0.03 -0.18 -0.11 0.32 0.03 0.17 0.31 0.10 -0.11 0.37 0.05 0.14 -0.01 0.16 0.10 -0.04 -0.21 -0.08 0.05 0.12 0.08 -0.03 -0.08 0.00 -0.03 0.13 0.11 0.04 0.01 -0.01 0.01 -0.00 0.01 0.04 0.14 0.16 0.00 -0.04 -0.04 -0.00 -0.06 -0.05 -0.02 -0.04 -0.04 0.03 -0.03 -0.05 -0.09 -0.04 -0.10 0.00 -0.08 -0.05 -0.08 -0.04 -0.08 0.00 -0.05 -0.05 0.03 -0.20 -0.09 -0.03 0.05 0.02 0.09 -0.09 -0.13 0.02 -0.15 -0.05 -0.04 0.10 0.06 0.05 0.10 0.09 -0.01 0.01 0.03 0.02 0.08 0.11 0.05 -0.07 -0.05 -0.03 -0.02 0.03 0.05 -0.01 -0.06 0.05 -0.04 -0.08 -0.18 -0.02 -0.09 -0.07 -0.04 -0.19 -0.10 -0.03 0.05 -0.17 -0.02 -0.16 0.05 -0.31 -0.15 -0.04 0.13 0.05 0.08 -0.09 -0.11 0.13 -0.12 -0.27 0.20 -0.11 -0.04 0.04 -0.24 -0.08 -0.06 0.22 0.12 0.07 0.12 0.10 0.00 0.09 0.14 -0.03 -0.00 0.08 0.01 -0.02 -0.02 -0.04 0.15 0.15 0.04 -0.08 0.03 -0.03 0.05 -0.07 -0.00 0.00 -0.10 -0.01 0.00 -0.10 0.01 -0.00 -0.08 0.07 -0.02 -0.00 -0.01 -0.01 -0.08 0.10 -0.03 0.05 -0.00 0.02 -0.09 0.02 -0.03 -0.06 -0.04 -0.01 -0.06 -0.04 0.11 0.13 0.02 -0.03 -0.02 -0.05 -0.01 -0.02 0.06 -0.16 -0.09 -0.02 -0.02 0.00 -0.02 0.10 0.18 -0.09 0.04 -0.08 0.01 -0.02 -0.19 0.05 0.01 -0.09 -0.02 0.00 -0.09 0.13 -0.09 -0.02 0.06 0.02 0.07 0.13 -0.09 -0.08 0.21 -0.08 0.16 0.05 -0.04 -0.08 -0.06 -0.01 -0.08 0.02 0.09 0.16 -0.08 0.20 0.27 -0.18 0.14 0.01 0.04 -0.04 -0.00 -0.08 -0.01 -0.00 0.11 -0.30 -0.22 -0.06 0.21 0.31 -0.01 -0.08 -0.01 -0.05 -0.01 -0.04 -0.07 -0.03 -0.04 -0.05 0.18 0.16 0.00 -0.15 -0.06 -0.01 -0.01 -0.02 0.05 -0.04 -0.00 -0.05 -0.00 -0.05 0.19 0.00 0.05 -0.02 0.04 0.01 0.22 -0.03 -0.10 -0.00 -0.07 -0.04 -0.02 0.09 0.04 -0.02 0.02 0.00 -0.01 -0.06 -0.08 -0.02 0.07 0.04 -0.02 -0.00 0.00 -0.04 0.12 0.08 -0.02 0.01 0.01 -0.07 0.09 0.08 0.00 -0.01 0.01 0.06 -0.10 -0.06 -0.05 0.03 -0.05 -0.06 -0.01 -0.08 0.32 0.03 0.05 0.16 0.03 0.19 0.26 -0.07 -0.28 0.37 0.01 -0.04 -0.02 0.12 0.05 -0.02 -0.00 -0.01 0.03 -0.08 -0.17 -0.05 -0.02 0.11 -0.17 -0.10 -0.16 -0.01 0.10 0.05 -0.02 -0.04 -0.01 -0.02 0.17 0.11 -0.08 0.10 0.11 -0.02 0.06 -0.00 0.00 -0.04 0.03 0.06 -0.11 -0.08 -0.04 0.11 0.02 0.01 0.25 0.07 -0.02 -0.03 0.00 -0.02 -0.04 -0.06 0.00 -0.09 0.07 0.06 -0.02 -0.02 -0.01 -0.06 -0.02 0.14 -0.05 0.00 -0.02 0.09 0.04 -0.02 -0.09 -0.04 -0.00 -0.07 -0.03 -0.04 0.09 0.09 -0.02 -0.08 -0.04 -0.00 -0.06 -0.03 -0.06 0.09 0.08 -0.01 -0.04 -0.03 0.03 -0.02 -0.08 -0.07 -0.05 -0.06 -0.01 -0.05 -0.12 -0.04 -0.19 0.07 0.05 -0.08 0.17 0.07 -0.05 -0.03 0.05 0.04 0.01 0.17 -0.17 -0.17 0.31 -0.08 0.13 -0.02 -0.11 -0.04 0.00 -0.08 -0.03 0.11 0.03 0.09 -0.09 0.28 0.30 -0.29 0.07 -0.06 -0.02 -0.08 -0.05 0.00 -0.05 -0.03 -0.12 0.16 0.17 0.07 -0.04 -0.16 0.07 -0.01 -0.08 -0.11 -0.17 -0.07 -0.10 -0.05 0.01 -0.14 0.08 0.09 0.36 0.11 -0.06 0.03 -0.04 -0.01 0.04 -0.04 -0.05 -0.09 -0.12 -0.02 -0.08 -0.08 -0.09 0.03 0.02 0.05 -0.13 -0.04 0.05 0.15 0.01 -0.03 0.03 0.03 0.04 0.05 0.07 0.06 -0.04 0.04 0.07 0.03 0.05 0.03 0.06 0.09 0.04 -0.13 -0.08 -0.02 0.05 0.06 0.02 -0.12 0.10 0.10 0.10 -0.07 -0.06 0.02 -0.01 0.02 -0.13 -0.14 -0.01 -0.13 -0.09 0.05 -0.20 -0.12 -0.09 -0.06 -0.11 -0.21 -0.15 -0.00 0.14 -0.23 -0.11 0.06 0.03 0.02 0.04 0.06 0.07 0.07 -0.07 0.06 0.17 -0.02 0.02 -0.01 0.04 0.10 0.08 0.01 0.04 0.01 0.07 0.11 0.05 -0.14 -0.14 -0.05 -0.12 0.21 0.18 0.02 -0.02 0.01 0.01 -0.03 0.03 0.04 -0.02 0.01 -0.01 0.01 -0.01 -0.09 -0.19 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.04 -0.09 0.04 -0.17 0.01 0.01 0.02 0.01 0.02 -0.06 -0.02 -0.05 0.01 0.01 0.01 0.02 0.02 0.02 0.02 -0.02 0.21 0.02 0.01 0.01 0.02 0.02 0.03 0.02 -0.02 -0.01 0.02 0.02 0.02 0.02 0.02 0.00 -0.01 0.15 -0.08 -0.05 0.00 0.01 0.11 -0.01 -0.08 0.04 0.02 -0.03 0.08 -0.29 0.05 -0.15 -0.05 0.09 -0.36 0.02 -0.10 -0.12 0.11 -0.02 0.04 0.01 0.01 0.02 0.02 0.03 0.03 0.24 0.12 0.07 -0.05 0.52 0.16 -0.28 0.15 -0.11 0.01 0.01 0.02 0.02 0.03 0.03 -0.04 -0.01 0.03 0.04 0.01 -0.03 -0.06 0.10 -0.07 -0.01 0.11 0.09 -0.02 0.09 0.08 0.01 -0.08 -0.04 0.41 -0.17 -0.11 -0.06 0.04 0.08 -0.11 0.05 0.05 -0.01 0.09 0.05 -0.02 0.12 0.03 -0.06 -0.06 0.08 0.10 0.06 -0.06 0.09 -0.02 0.02 -0.08 -0.10 0.03 -0.03 -0.11 0.04 0.03 0.06 -0.05 -0.08 -0.13 -0.02 -0.01 -0.13 -0.01 0.01 0.01 0.01 -0.05 -0.10 -0.03 -0.01 -0.03 0.00 -0.15 0.03 0.05 -0.10 0.05 -0.01 0.02 0.13 0.05 -0.00 0.08 -0.00 -0.00 0.15 0.04 -0.03 0.18 0.07 0.12 -0.06 -0.17 0.25 0.13 -0.03 -0.09 -0.10 0.04 -0.02 -0.11 0.05 0.22 -0.02 -0.13 -0.00 0.26 0.09 -0.19 -0.06 -0.11 -0.10 -0.13 -0.04 0.02 -0.14 -0.03 0.02 -0.00 -0.00 -0.01 -0.07 -0.02 -0.11 -0.10 -0.07 0.13 0.05 0.09 0.17 0.02 0.04 0.13 -0.03 -0.04 0.15 0.07 -0.05 -0.04 -0.08 -0.04 -0.06 -0.08 -0.05 0.10 -0.06 0.03 -0.05 -0.09 -0.04 -0.06 -0.01 -0.02 0.02 -0.13 -0.00 -0.00 -0.01 -0.03 -0.09 0.07 0.01 -0.10 0.12 0.05 -0.02 -0.08 0.02 -0.11 0.16 0.05 -0.12 0.23 0.10 0.11 0.01 0.04 -0.12 0.17 0.06 0.16 -0.02 -0.04 -0.07 -0.08 -0.05 -0.06 -0.06 -0.07 0.12 -0.12 0.00 0.18 -0.08 0.04 -0.07 -0.13 -0.04 -0.04 -0.04 -0.05 0.03 -0.21 -0.06 0.11 -0.12 0.04 -0.09 0.03 -0.01 -0.11 0.13 0.04 0.10 -0.12 0.01 -0.04 0.06 0.12 -0.16 -0.12 -0.03 -0.10 0.16 0.06 -0.12 0.30 0.12 0.08 0.02 0.06 0.18 -0.05 -0.09 0.03 0.02 -0.06 -0.00 0.08 -0.11 -0.10 0.05 -0.06 0.06 -0.03 0.02 -0.07 0.13 0.09 0.01 -0.06 0.01 -0.02 -0.05 0.06 -0.00 0.09 -0.14 -0.08 -0.02 -0.03 0.01 -0.07 0.07 0.03 -0.07 -0.03 0.02 -0.05 0.01 -0.01 -0.03 0.08 0.02 -0.04 0.08 -0.01 -0.03 -0.01 -0.02 0.01 0.07 0.03 -0.01 0.07 0.09 0.03 -0.07 0.01 0.00 0.06 -0.06 -0.01 0.03 0.06 -0.06 0.05 -0.03 -0.03 0.14 0.01 0.25 -0.10 -0.01 0.05 -0.30 -0.20 0.01 -0.01 -0.06 0.03 -0.14 0.05 -0.19 -0.11 0.16 -0.03 0.01 -0.02 -0.03 0.08 0.03 -0.04 0.08 0.29 -0.15 -0.08 -0.04 0.29 0.16 -0.31 -0.19 -0.09 -0.03 0.03 0.07 0.05 -0.00 0.06 0.18 0.05 -0.11 -0.11 -0.05 0.10 0.02 -0.03 0.10 -0.03 0.03 0.04 -0.02 0.02 0.03 -0.03 -0.02 -0.02 0.08 0.03 0.00 -0.02 0.01 0.02 0.02 -0.01 0.11 -0.02 0.02 0.02 -0.08 -0.01 0.03 0.01 0.05 -0.08 0.00 -0.06 0.01 -0.04 -0.02 0.02 0.02 0.05 -0.09 0.03 0.04 -0.10 -0.01 -0.10 -0.00 0.04 0.03 -0.09 0.02 0.02 -0.11 -0.04 0.01 0.02 0.04 0.02 -0.09 -0.02 -0.01 -0.01 0.14 -0.01 0.10 -0.01 -0.01 0.24 -0.01 0.03 0.02 -0.02 0.02 0.01 -0.20 0.01 0.05 -0.06 0.01 -0.09 0.01 -0.15 -0.03 0.09 0.01 0.00 0.03 0.06 -0.09 0.04 0.05 -0.09 0.38 -0.26 -0.16 -0.05 0.29 0.18 -0.38 -0.37 -0.05 0.04 0.04 -0.09 0.01 0.01 -0.11 -0.05 0.01 0.03 -0.02 -0.03 -0.03 -0.11 -0.01 0.03 0.02 -0.02 -0.06 -0.00 -0.01 -0.04 0.04 0.01 0.02 0.08 0.06 0.08 0.02 -0.05 0.05 0.19 -0.07 0.15 0.01 0.00 -0.03 0.06 0.01 -0.04 -0.01 0.01 -0.00 -0.00 0.05 -0.03 -0.00 -0.09 0.06 -0.05 0.02 -0.03 -0.02 -0.00 -0.01 -0.01 0.11 -0.01 -0.05 0.01 -0.05 -0.03 -0.03 -0.05 0.05 -0.01 -0.04 -0.06 -0.02 -0.06 0.01 0.01 0.02 0.44 -0.09 0.11 0.15 -0.17 0.40 0.00 0.09 -0.01 0.01 -0.01 -0.11 -0.09 0.10 -0.01 0.10 -0.05 -0.20 -0.01 0.13 0.01 -0.08 -0.01 -0.02 -0.08 0.02 -0.01 -0.00 0.02 0.01 -0.24 0.21 0.12 0.01 -0.11 -0.10 0.20 0.29 -0.00 -0.05 0.03 -0.05 0.00 -0.04 -0.07 0.08 -0.01 -0.06 -0.01 0.02 0.06 0.05 -0.00 0.02 -0.04 0.16 0.09 -0.07 0.09 0.05 -0.02 -0.05 -0.03 0.01 0.00 -0.01 -0.03 -0.02 -0.00 0.02 -0.06 -0.05 -0.02 0.02 0.01 -0.00 -0.06 -0.10 -0.01 0.01 -0.00 0.07 -0.10 -0.02 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 0.03 0.02 -0.00 -0.01 0.02 0.00 -0.02 -0.03 0.09 0.05 0.03 0.00 -0.01 -0.05 -0.05 -0.03 0.09 -0.08 -0.06 0.01 -0.08 0.02 -0.02 0.01 0.01 0.05 -0.00 -0.01 -0.12 -0.10 -0.10 0.02 -0.00 -0.20 0.09 -0.17 -0.10 0.15 -0.14 0.06 0.01 0.01 0.00 0.03 0.01 0.00 -0.46 0.17 0.19 -0.02 -0.43 -0.06 0.29 0.30 0.01 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.01 0.13 0.08 -0.06 -0.15 -0.08 -0.06 0.05 -0.04 0.00 0.05 0.03 0.00 0.03 0.02 0.01 -0.01 -0.01 -0.03 -0.01 -0.04 0.04 0.06 -0.03 0.18 -0.02 -0.08 -0.00 0.01 0.02 0.08 -0.11 -0.09 0.00 0.15 0.05 -0.07 -0.05 0.05 0.03 0.07 -0.03 0.02 0.10 0.05 -0.05 0.09 0.06 -0.02 -0.09 0.03 0.02 -0.10 0.02 -0.04 -0.11 0.02 0.01 0.03 0.02 -0.03 -0.17 0.00 0.01 -0.01 -0.01 0.24 -0.04 -0.09 0.16 -0.05 0.00 -0.01 -0.04 0.01 0.02 0.01 0.06 0.03 -0.17 -0.10 0.09 -0.19 -0.15 -0.09 0.07 0.15 -0.23 -0.11 0.01 0.03 0.17 0.07 -0.09 0.17 0.07 0.28 -0.21 -0.08 -0.03 0.19 0.12 -0.25 -0.30 0.04 0.06 -0.13 0.04 -0.06 -0.16 0.02 0.01 0.05 0.03 0.01 -0.05 -0.03 0.02 -0.02 -0.00 -0.03 0.10 0.06 -0.05 0.06 0.04 -0.03 -0.03 -0.02 0.01 0.03 -0.00 -0.01 -0.06 -0.02 0.06 -0.06 -0.03 -0.01 -0.03 -0.01 0.14 -0.05 0.03 -0.00 -0.08 -0.03 -0.11 0.07 -0.02 -0.02 -0.06 -0.02 0.00 -0.06 -0.02 0.01 -0.06 -0.03 0.04 0.10 -0.03 -0.01 0.03 0.02 0.00 0.04 0.01 -0.03 0.06 0.04 0.00 0.07 0.03 -0.04 -0.03 -0.02 0.01 -0.05 -0.02 0.06 -0.12 -0.08 -0.00 -0.05 -0.01 0.06 -0.05 -0.01 0.36 -0.01 0.02 0.09 -0.20 0.23 -0.14 0.28 0.14 -0.34 -0.01 -0.08 0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.34 -0.01 -0.01 0.06 0.41 -0.06 -0.11 -0.04 -0.02 -0.01 0.04 0.02 -0.00 0.05 0.02 -0.03 0.09 0.06 -0.04 -0.10 -0.06 0.05 0.03 -0.07 -0.00 -0.04 0.10 0.07 -0.03 0.07 -0.05 0.01 -0.03 -0.01 0.09 -0.12 -0.05 -0.01 -0.09 0.08 0.01 0.17 -0.00 0.01 -0.06 -0.03 0.06 0.05 -0.02 -0.00 -0.10 0.04 0.04 0.00 -0.10 -0.07 -0.13 0.08 -0.02 -0.03 -0.08 -0.01 -0.07 -0.01 0.00 -0.01 0.05 -0.02 0.14 -0.09 -0.06 0.09 -0.08 -0.03 0.06 -0.00 -0.04 0.16 0.04 0.01 -0.03 0.33 0.08 0.15 0.03 -0.09 0.43 0.14 0.08 -0.10 -0.11 0.02 -0.15 -0.18 0.12 0.08 0.00 0.08 -0.11 0.05 -0.00 -0.04 0.10 0.08 -0.00 0.18 -0.01 -0.07 -0.12 0.02 -0.09 -0.09 0.03 -0.04 -0.01 -0.08 0.00 0.02 0.03 -0.01 0.12 -0.02 0.21 -0.20 -0.09 0.13 -0.15 -0.05 0.09 0.08 0.03 -0.09 -0.08 -0.02 -0.05 -0.02 0.04 -0.07 -0.09 0.03 -0.04 0.00 -0.02 0.02 0.01 -0.08 0.04 0.07 0.08 0.03 0.10 0.06 -0.01 0.02 -0.01 0.12 0.00 0.04 -0.06 0.07 -0.05 -0.09 0.04 0.03 0.06 0.03 0.13 0.08 0.10 -0.11 -0.11 0.00 -0.12 -0.10 -0.03 -0.09 0.04 0.05 0.04 0.06 -0.04 0.01 0.06 0.02 0.03 -0.04 -0.05 0.14 0.14 -0.07 -0.02 0.02 0.16 0.01 -0.02 0.09 0.06 0.08 -0.16 -0.23 0.13 0.13 0.01 0.35 -0.19 -0.02 -0.06 0.04 0.08 -0.24 0.04 0.02 0.06 0.03 0.03 0.05 0.15 -0.20 -0.17 -0.04 -0.21 -0.18 -0.06 -0.09 -0.12 -0.05 -0.15 0.12 -0.08 -0.17 0.07 0.13 0.01 0.11 -0.07 -0.02 0.06 0.07 0.05 -0.06 -0.10 -0.05 0.06 -0.10 -0.03 0.01 -0.01 -0.04 0.12 0.05 -0.02 0.09 -0.09 0.01 -0.04 -0.07 0.01 0.00 0.09 0.03 -0.03 0.06 0.05 -0.04 0.00 0.12 -0.11 0.01 0.02 -0.05 0.06 -0.06 0.07 0.03 0.01 0.04 0.19 -0.00 -0.08 -0.00 -0.08 0.01 0.08 -0.08 0.06 -0.02 -0.06 0.02 -0.02 0.05 -0.05 0.07 0.02 -0.01 -0.11 -0.02 0.08 -0.02 0.09 -0.04 0.01 0.01 -0.04 0.07 0.05 -0.04 0.06 0.09 -0.02 0.23 0.42 -0.12 -0.24 0.12 -0.41 -0.10 -0.04 -0.05 0.03 0.04 -0.15 0.02 0.01 0.03 0.02 0.01 0.03 -0.08 -0.15 0.01 0.11 -0.11 0.07 -0.03 -0.06 -0.08 -0.03 -0.09 0.07 -0.06 -0.11 0.04 -0.05 0.06 -0.07 0.18 0.03 -0.05 -0.21 -0.03 0.13 0.07 0.03 -0.12 -0.06 0.01 -0.04 -0.00 -0.02 0.02 0.01 -0.01 0.02 -0.04 0.01 -0.01 0.03 -0.03 0.15 0.06 -0.02 0.06 -0.07 -0.03 -0.02 0.01 0.09 -0.03 -0.03 -0.08 0.03 0.07 0.06 -0.10 -0.04 -0.10 -0.08 0.05 -0.05 0.13 0.11 0.08 -0.08 -0.02 0.04 -0.09 0.03 0.07 -0.03 0.10 -0.02 0.02 -0.05 -0.01 0.04 -0.04 -0.01 0.02 -0.01 -0.04 0.06 -0.01 0.01 -0.01 -0.28 -0.05 -0.00 -0.04 0.10 -0.21 0.10 0.35 -0.00 -0.14 0.08 -0.28 0.16 -0.03 0.03 -0.07 -0.13 0.20 -0.03 -0.16 -0.11 0.04 -0.09 -0.04 0.18 0.12 -0.09 -0.12 0.05 -0.16 0.04 0.08 0.19 0.05 0.13 -0.11 0.09 0.20 -0.09 0.20 -0.05 0.09 -0.12 -0.01 0.07 -0.07 -0.02 0.03 0.01 0.02 -0.03 -0.02 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 -0.02 -0.00 -0.01 0.02 0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 0.02 -0.02 -0.03 -0.01 0.19 0.09 0.03 -0.19 -0.08 -0.00 -0.00 -0.00 0.03 -0.18 -0.09 -0.01 0.18 0.09 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.01 0.02 0.01 0.01 0.04 -0.00 -0.08 -0.01 0.03 -0.02 0.05 -0.04 0.02 0.01 -0.00 0.02 -0.03 0.01 0.00 -0.00 0.02 0.02 0.00 -0.05 0.43 0.20 0.06 -0.38 -0.17 -0.01 -0.00 -0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.00 0.06 -0.39 -0.18 -0.03 0.41 0.19 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.10 -0.00 0.01 0.01 -0.06 -0.01 0.05 -0.05 -0.01 0.01 0.04 0.00 0.07 -0.04 0.04 -0.08 0.05 0.07 0.04 -0.03 -0.08 -0.02 0.16 -0.03 0.09 -0.02 -0.12 -0.09 0.00 -0.01 0.00 0.02 0.04 -0.15 0.08 0.13 -0.08 -0.02 0.00 -0.06 -0.08 -0.06 -0.02 -0.05 0.04 -0.06 -0.04 0.00 -0.06 0.03 -0.01 0.01 -0.05 -0.01 -0.01 0.06 0.03 0.04 0.03 -0.00 0.03 -0.13 -0.10 0.05 -0.12 -0.10 0.12 0.51 0.00 -0.23 0.14 -0.37 -0.00 -0.09 -0.13 0.10 -0.02 -0.19 -0.01 0.14 0.13 -0.15 -0.06 0.03 -0.06 -0.02 -0.01 -0.04 -0.15 -0.09 -0.00 -0.06 -0.08 -0.03 -0.05 0.08 -0.07 -0.13 0.07 -0.09 -0.10 -0.06 -0.10 0.03 0.01 -0.01 -0.08 -0.02 0.06 0.08 0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.11 -0.01 0.11 -0.01 0.07 0.02 0.08 -0.01 0.07 0.04 -0.03 -0.13 0.09 -0.01 0.02 0.06 -0.06 -0.18 -0.11 -0.04 0.21 -0.04 -0.02 -0.05 0.03 0.02 -0.07 0.02 0.03 0.06 -0.04 -0.02 -0.02 -0.01 0.03 0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.09 0.02 0.01 0.01 0.01 0.22 0.14 0.09 0.04 -0.02 0.25 -0.01 0.06 0.03 -0.05 0.09 0.07 0.16 -0.03 0.10 -0.06 -0.28 0.22 -0.05 -0.28 -0.19 0.10 -0.13 -0.06 -0.04 -0.11 0.01 0.08 -0.15 0.01 0.09 0.06 0.29 0.06 0.19 -0.15 0.10 0.25 -0.15 -0.04 -0.09 -0.07 0.06 -0.05 -0.04 0.01 -0.04 -0.03 0.01 0.03 0.02 0.07 -0.01 0.00 -0.00 0.00 0.00 0.02 0.01 0.01 0.02 -0.01 -0.00 -0.04 0.02 0.07 0.02 0.00 0.00 0.01 0.01 0.01 -0.04 -0.05 -0.01 -0.02 0.00 0.01 -0.07 0.22 0.08 -0.00 -0.01 -0.01 0.21 -0.13 -0.05 -0.06 -0.00 -0.03 -0.08 -0.01 -0.04 0.00 0.00 -0.00 -0.05 -0.08 -0.04 -0.08 -0.07 -0.05 0.01 0.01 0.01 -0.06 0.20 0.09 0.02 -0.00 -0.00 -0.08 0.00 0.01 0.02 0.08 -0.05 -0.06 -0.17 -0.03 0.02 -0.04 0.11 -0.04 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.03 -0.02 0.03 0.01 -0.00 -0.01 -0.28 -0.17 -0.07 -0.30 -0.19 -0.00 0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.43 -0.21 -0.08 -0.43 -0.20 0.03 0.02 0.01 0.02 -0.01 -0.00 0.12 0.01 0.02 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.00 -0.05 -0.05 0.08 0.07 0.02 -0.01 0.07 0.04 0.04 0.03 0.01 0.02 -0.01 -0.01 0.04 -0.05 -0.18 -0.11 -0.01 -0.03 -0.02 0.34 0.12 0.00 -0.11 -0.00 -0.04 -0.15 -0.01 -0.05 0.00 0.00 -0.01 -0.12 0.06 0.01 -0.17 0.06 -0.01 -0.02 0.01 0.01 -0.06 -0.16 -0.08 -0.02 -0.00 -0.00 0.17 0.10 0.04 0.05 0.04 0.16 -0.00 -0.03 0.02 0.03 0.02 0.08 -0.01 0.02 0.04 -0.01 -0.06 0.01 0.00 -0.07 -0.05 0.05 0.00 -0.01 -0.13 0.23 0.06 -0.20 0.24 0.05 0.01 0.00 0.04 0.01 0.03 -0.03 0.02 0.04 -0.03 -0.17 0.35 0.13 -0.26 0.34 0.14 -0.04 0.02 0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.11 -0.08 0.00 0.12 0.10 0.02 -0.07 -0.06 0.01 -0.09 0.02 -0.03 -0.14 -0.04 -0.05 -0.10 0.05 -0.01 -0.20 -0.20 -0.02 0.03 0.04 -0.01 0.03 -0.00 0.02 0.06 0.02 0.03 0.33 0.11 0.00 0.05 0.01 0.01 0.05 -0.01 -0.00 0.02 -0.01 0.01 -0.04 -0.00 0.02 -0.03 -0.01 0.00 0.12 0.10 0.01 0.05 0.03 0.01 -0.02 -0.02 0.07 -0.02 0.05 -0.07 -0.15 0.15 0.06 0.03 -0.18 -0.06 -0.23 -0.41 -0.08 0.08 0.06 -0.01 0.10 0.02 0.02 0.10 0.04 -0.02 0.06 -0.00 0.04 -0.02 -0.03 0.03 -0.02 -0.04 -0.02 0.02 -0.09 -0.01 -0.03 0.02 -0.01 -0.03 0.02 0.03 -0.18 -0.06 0.01 -0.16 -0.06 -0.01 0.35 0.28 0.02 -0.04 -0.04 -0.00 0.01 -0.03 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 0.10 0.00 0.00 0.00 -0.03 -0.00 0.02 0.26 -0.08 0.24 -0.31 -0.11 0.15 -0.00 0.00 -0.00 0.32 0.10 -0.14 -0.26 0.07 -0.23 0.00 0.01 0.01 0.02 0.06 -0.10 0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.04 0.02 -0.03 -0.01 -0.00 -0.02 -0.00 0.01 -0.03 0.01 0.01 0.01 0.00 -0.03 0.00 0.02 0.01 -0.01 -0.00 -0.01 0.14 -0.10 0.28 -0.19 -0.12 0.24 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.22 0.12 -0.22 -0.15 0.11 -0.27 0.01 0.03 0.02 0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.19 0.16 -0.01 -0.11 -0.09 -0.02 0.11 0.09 -0.04 -0.03 -0.01 -0.09 -0.09 -0.00 -0.08 -0.14 0.05 0.02 -0.02 -0.02 0.02 0.00 -0.00 -0.04 0.00 -0.01 0.03 0.05 0.01 0.14 0.16 -0.01 0.03 0.03 0.03 0.01 0.05 -0.03 -0.00 0.01 -0.00 0.04 -0.03 0.01 0.02 -0.01 -0.04 0.00 -0.15 -0.13 0.04 0.03 0.03 -0.01 -0.01 -0.01 0.05 -0.11 0.04 -0.10 -0.24 0.13 0.09 0.05 -0.02 0.11 -0.07 -0.12 -0.05 0.05 0.02 0.03 0.09 -0.02 0.01 0.16 0.10 -0.11 -0.00 -0.03 0.10 0.01 -0.01 0.04 0.02 -0.03 -0.03 0.02 -0.07 -0.01 -0.03 0.05 -0.03 -0.02 0.01 0.05 -0.12 -0.03 -0.02 -0.10 -0.06 0.01 -0.54 -0.43 -0.01 -0.07 -0.06 0.05 0.00 0.01 0.06 0.05 0.05 -0.07 0.03 0.05 -0.08 0.10 0.09 0.05 -0.02 0.02 0.15 -0.04 -0.07 0.09 0.11 -0.04 0.21 -0.10 -0.10 -0.05 0.02 0.04 0.09 -0.02 0.02 -0.01 0.00 0.00 -0.18 0.01 0.09 -0.04 0.06 -0.03 -0.06 -0.01 0.11 0.00 -0.00 -0.01 -0.04 -0.00 -0.08 -0.05 -0.06 0.04 -0.05 -0.06 -0.08 -0.11 0.04 -0.01 -0.08 -0.09 -0.07 -0.03 0.13 -0.02 0.10 0.25 -0.10 0.23 -0.04 -0.10 0.23 -0.11 -0.16 -0.00 -0.01 0.03 -0.05 -0.05 0.04 0.01 -0.14 -0.11 0.16 0.07 0.04 -0.16 -0.00 -0.00 -0.11 -0.02 0.07 0.02 -0.01 0.01 0.01 0.01 -0.06 0.03 -0.00 0.02 -0.00 -0.11 -0.10 0.05 -0.14 -0.04 -0.10 -0.28 -0.22 -0.05 -0.29 -0.25 -0.02 -0.00 -0.00 -0.03 -0.09 -0.08 0.02 0.19 0.13 0.04 0.18 0.14 -0.01 0.01 0.01 -0.05 0.04 0.02 -0.01 -0.00 0.00 -0.13 0.01 0.02 0.01 -0.00 -0.01 -0.03 0.02 0.00 -0.00 -0.01 -0.00 0.04 -0.03 -0.02 0.01 -0.04 0.00 0.02 -0.02 -0.05 -0.00 -0.00 0.00 0.01 0.02 0.04 0.02 0.04 -0.01 0.04 -0.07 -0.04 0.04 -0.04 -0.01 0.06 -0.19 -0.15 0.01 -0.01 -0.00 -0.01 -0.04 0.01 -0.13 -0.01 0.02 -0.19 0.04 0.07 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.02 -0.01 0.05 -0.02 -0.00 0.04 -0.02 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.09 0.06 -0.02 0.10 0.04 0.10 -0.17 -0.15 0.08 -0.62 -0.48 0.01 -0.00 0.00 0.04 -0.11 -0.08 -0.04 0.05 0.05 -0.04 0.01 0.01 -0.04 0.03 -0.09 0.02 -0.01 0.06 -0.08 -0.12 0.07 0.14 0.14 0.16 0.05 -0.03 -0.02 0.05 -0.14 -0.06 0.04 -0.01 -0.01 0.03 0.01 -0.09 -0.01 0.10 0.00 -0.02 0.08 0.06 0.00 0.01 -0.00 0.01 -0.07 -0.07 -0.00 -0.10 -0.01 -0.02 0.03 -0.01 -0.05 0.13 0.05 -0.05 -0.04 -0.02 -0.20 -0.14 0.08 -0.05 -0.13 -0.09 0.06 0.17 0.20 0.06 0.15 0.13 -0.15 0.04 0.01 0.08 0.08 -0.17 -0.00 0.21 0.19 -0.24 -0.08 -0.11 -0.05 0.25 0.09 -0.08 0.23 0.09 -0.05 0.03 0.01 -0.03 -0.01 0.12 -0.07 0.05 -0.09 0.06 -0.18 -0.10 0.04 -0.21 -0.08 -0.06 0.14 0.09 -0.04 -0.09 -0.07 0.03 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.06 0.03 -0.02 0.04 -0.04 -0.09 0.08 0.02 -0.00 0.01 0.03 -0.02 0.03 0.06 0.16 0.08 0.04 -0.01 -0.01 -0.01 0.05 -0.04 0.01 -0.02 -0.11 -0.01 -0.10 0.04 0.00 0.01 -0.02 0.00 0.12 -0.04 -0.02 0.05 0.11 -0.00 0.00 -0.00 -0.08 -0.13 -0.07 -0.01 -0.00 0.00 -0.35 -0.06 0.12 0.01 -0.05 -0.23 0.02 0.06 0.03 0.00 -0.01 -0.03 -0.30 0.06 0.07 0.09 0.09 -0.26 -0.00 0.20 0.18 -0.22 -0.04 -0.14 -0.04 -0.27 -0.19 -0.07 -0.31 -0.12 -0.05 0.04 0.03 -0.03 0.01 0.11 -0.08 0.08 -0.13 0.08 0.13 0.03 0.06 0.09 0.10 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.04 0.00 -0.01 0.10 -0.06 -0.04 -0.06 0.00 0.04 -0.08 -0.00 -0.01 0.00 -0.00 0.01 0.02 0.01 -0.01 0.01 0.02 0.02 0.28 0.02 0.01 0.02 -0.01 0.02 -0.14 0.10 0.03 0.01 -0.03 -0.01 -0.00 -0.02 0.01 -0.02 -0.10 0.15 0.02 0.05 -0.15 0.00 -0.00 -0.01 -0.05 -0.02 0.18 -0.01 0.13 -0.13 -0.04 0.03 -0.03 0.18 -0.08 -0.02 -0.09 -0.02 -0.00 -0.16 0.07 0.05 0.05 0.06 -0.15 0.27 -0.02 -0.00 0.29 0.02 0.01 -0.16 0.01 0.03 0.06 0.02 -0.16 -0.01 0.07 0.09 -0.11 -0.03 -0.09 0.14 -0.31 -0.00 0.17 -0.22 -0.17 -0.02 0.01 0.07 -0.02 0.03 0.06 -0.04 0.07 -0.10 -0.21 -0.06 0.03 -0.17 0.01 -0.11 -0.15 0.08 0.06 -0.08 -0.02 -0.05 0.01 0.00 0.00 0.03 -0.03 -0.02 -0.02 0.01 0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.03 0.03 -0.04 -0.08 -0.02 0.08 0.04 0.05 -0.03 0.02 -0.06 0.01 0.05 0.03 -0.04 0.07 0.02 0.02 0.00 -0.03 0.01 0.01 -0.02 -0.00 -0.02 0.01 -0.01 0.01 0.03 0.01 0.04 -0.01 -0.01 0.02 0.03 -0.01 0.01 -0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.00 0.25 -0.22 -0.09 -0.09 -0.10 0.25 0.07 0.10 0.07 0.05 0.03 -0.01 0.34 -0.02 -0.09 -0.11 -0.06 0.31 0.02 -0.17 -0.25 0.27 0.03 0.24 0.02 -0.15 -0.09 -0.00 -0.12 -0.04 0.06 -0.03 -0.16 0.05 -0.06 -0.19 0.12 -0.19 0.28 0.04 -0.05 -0.03 0.01 -0.01 0.01 -0.03 0.04 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.03 -0.03 0.03 -0.03 -0.07 0.04 -0.02 0.03 0.01 -0.03 -0.01 0.04 -0.05 0.01 0.01 0.01 0.04 -0.05 -0.04 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.02 0.01 0.03 -0.03 0.03 0.01 0.02 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.33 0.00 -0.07 -0.13 0.01 0.36 0.02 -0.09 -0.05 0.05 0.02 0.06 0.31 0.02 -0.08 -0.08 0.11 0.28 -0.04 0.11 0.33 -0.31 -0.07 -0.23 0.00 -0.07 -0.04 0.01 -0.02 0.02 -0.10 0.02 0.11 -0.05 -0.05 0.33 -0.15 0.12 -0.21 0.03 -0.04 -0.03 0.02 0.01 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 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.08 -0.04 -0.00 0.03 0.02 0.00 -0.00 0.01 0.01 -0.08 -0.04 -0.01 0.05 0.03 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.02 -0.03 -0.00 -0.02 -0.01 0.04 0.03 -0.02 -0.02 0.03 -0.00 0.00 0.04 0.01 -0.01 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.06 0.50 0.23 0.04 -0.29 -0.13 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.06 0.59 0.27 0.04 -0.33 -0.15 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.02 -0.03 0.01 0.05 -0.02 -0.02 0.00 -0.00 -0.01 -0.01 0.11 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.02 0.01 -0.08 -0.04 -0.00 0.00 0.00 0.01 -0.04 -0.02 0.01 -0.10 -0.04 -0.00 0.01 -0.01 -0.01 0.07 0.03 -0.01 -0.00 0.00 -0.02 -0.04 0.01 -0.02 -0.02 -0.02 0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.20 0.09 -0.06 0.47 0.21 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.02 -0.03 0.28 0.13 -0.08 0.65 0.30 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.01 0.03 -0.04 0.03 -0.00 -0.00 -0.02 0.02 -0.07 0.11 -0.10 0.08 0.06 0.02 -0.03 -0.04 -0.07 0.12 -0.09 0.00 0.01 0.01 0.02 0.01 0.03 0.02 0.01 -0.02 0.01 -0.04 -0.01 -0.02 0.02 -0.01 0.01 -0.04 0.04 0.01 -0.02 -0.02 -0.03 0.03 -0.03 0.01 -0.05 0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.12 -0.05 0.06 0.25 -0.02 0.03 0.43 0.21 -0.18 -0.15 -0.35 0.18 -0.00 -0.02 -0.14 -0.08 0.23 -0.02 -0.09 0.23 -0.04 0.10 -0.11 -0.01 0.02 0.03 -0.02 0.03 -0.04 -0.15 0.08 -0.12 -0.04 -0.11 0.28 -0.14 0.05 -0.16 -0.06 0.06 0.04 -0.09 0.04 -0.01 0.06 -0.08 -0.10 -0.03 -0.02 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.04 0.01 -0.03 0.07 0.01 0.04 0.07 -0.00 -0.07 0.00 0.09 0.17 -0.09 0.01 -0.01 -0.00 -0.09 -0.07 -0.13 0.01 0.02 -0.03 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.12 0.16 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.04 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.19 -0.07 0.07 0.04 0.09 -0.14 0.02 0.11 0.04 -0.04 -0.09 -0.15 0.16 0.41 -0.03 0.07 0.12 -0.03 -0.06 -0.00 -0.24 -0.05 -0.12 -0.06 0.00 -0.01 -0.01 -0.02 0.01 -0.02 0.16 -0.16 0.51 0.05 0.10 -0.08 0.14 0.00 0.19 0.00 -0.03 -0.01 -0.02 -0.00 -0.01 0.03 -0.18 -0.16 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.01 0.01 -0.00 0.01 0.04 0.03 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.01 0.00 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 -0.00 0.00 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.14 -0.11 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.02 -0.01 0.00 0.02 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 -0.06 0.03 0.06 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.07 0.00 0.01 0.02 0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.06 0.72 0.59 -0.03 0.20 0.17 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.03 0.02 -0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -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 -0.02 0.05 0.01 0.00 -0.00 -0.00 0.04 -0.15 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.18 -0.19 -0.01 0.73 0.60 0.00 0.00 0.00 0.02 -0.10 0.12 -0.18 -0.03 0.04 0.29 0.16 -0.17 0.00 -0.00 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 0.19 -0.12 0.22 -0.00 -0.00 -0.00 -0.29 0.10 -0.26 0.03 0.02 -0.00 -0.01 -0.04 0.02 0.09 -0.04 -0.01 -0.04 0.00 0.04 -0.03 -0.02 0.00 0.01 0.02 -0.03 0.01 0.02 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 0.00 0.02 -0.03 0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.12 -0.38 0.19 -0.45 0.33 0.14 -0.00 -0.00 0.00 -0.03 0.03 -0.00 0.02 -0.03 0.03 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.15 0.03 -0.02 -0.00 -0.09 0.10 -0.05 0.08 -0.10 -0.03 -0.00 -0.08 0.05 -0.01 -0.00 -0.00 0.02 -0.04 -0.04 0.03 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.04 0.03 0.05 -0.05 -0.02 0.04 -0.02 0.01 -0.05 -0.00 -0.03 0.03 0.02 0.00 0.00 0.01 0.01 -0.01 -0.26 -0.20 0.11 0.04 0.11 -0.17 -0.20 -0.32 -0.14 0.06 0.15 0.34 0.23 0.24 -0.03 -0.09 -0.19 0.15 -0.04 -0.14 0.09 -0.02 -0.07 0.03 -0.03 -0.02 0.03 -0.03 0.00 -0.04 -0.10 0.06 -0.27 -0.01 -0.20 0.21 -0.07 -0.14 0.11 -0.10 -0.04 -0.01 -0.05 0.04 -0.02 -0.02 -0.02 0.05 0.03 0.03 -0.04 -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 -0.04 0.03 0.04 0.01 0.01 0.02 0.02 -0.04 -0.02 -0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.09 -0.05 0.01 -0.05 -0.02 0.01 0.01 -0.00 -0.00 0.10 0.03 -0.00 0.04 0.03 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.06 -0.01 0.02 0.02 0.01 -0.06 0.03 0.01 -0.01 0.02 -0.04 -0.05 0.03 0.02 -0.01 -0.01 -0.08 0.00 -0.01 -0.07 0.04 0.01 -0.01 0.02 -0.06 0.55 0.25 -0.05 0.32 0.14 -0.04 0.02 -0.09 -0.01 -0.05 0.05 -0.03 -0.02 -0.00 0.08 -0.52 -0.24 0.04 -0.27 -0.12 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.02 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.01 0.17 -0.03 -0.06 -0.08 -0.06 -0.04 -0.04 0.04 0.02 0.02 0.00 0.04 0.07 0.04 0.02 0.04 -0.00 0.01 -0.04 0.00 0.01 -0.00 -0.04 -0.01 -0.01 -0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.00 0.07 -0.03 0.04 -0.06 -0.01 -0.02 0.02 0.02 -0.00 0.00 0.02 0.01 -0.00 0.23 -0.08 -0.08 -0.13 0.04 0.25 -0.07 0.02 0.03 -0.08 0.06 0.07 -0.11 -0.18 0.00 0.03 0.39 0.03 0.08 0.35 -0.13 -0.08 -0.05 -0.01 -0.05 0.20 0.11 -0.02 0.11 0.05 0.16 -0.09 0.26 0.02 0.20 -0.31 0.13 0.07 0.04 -0.08 -0.17 -0.04 -0.05 -0.04 -0.09 0.01 -0.01 0.03 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.03 0.04 -0.06 0.07 0.07 0.00 -0.06 -0.01 0.05 -0.04 -0.06 0.02 -0.00 0.00 0.02 -0.05 0.03 -0.00 -0.00 -0.01 -0.01 0.06 0.02 0.01 -0.08 -0.04 -0.02 0.05 -0.03 -0.00 -0.05 -0.01 -0.02 0.07 0.02 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.04 0.06 0.06 -0.06 0.15 0.08 0.03 0.04 0.00 -0.03 -0.06 -0.07 0.06 -0.05 -0.06 0.04 0.05 -0.01 0.02 0.06 0.04 -0.11 -0.30 0.17 0.03 -0.30 -0.14 -0.07 0.46 0.20 0.03 0.02 -0.24 0.01 -0.04 -0.15 0.03 -0.12 0.13 -0.04 0.24 0.12 0.03 -0.37 -0.18 -0.00 0.01 0.01 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.03 0.06 -0.09 -0.07 -0.00 0.05 0.00 -0.05 0.05 0.06 -0.01 0.02 0.00 -0.02 0.06 -0.03 -0.00 0.00 0.01 -0.00 0.03 0.02 0.01 -0.09 -0.04 0.02 -0.05 0.03 0.01 -0.03 -0.02 0.00 0.07 0.04 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.08 -0.07 0.06 -0.15 -0.13 -0.06 -0.05 -0.00 0.04 0.06 0.09 -0.07 0.06 0.07 -0.05 -0.05 0.01 -0.02 -0.05 -0.05 0.12 0.32 -0.19 0.03 -0.19 -0.09 -0.07 0.50 0.22 -0.03 -0.02 0.26 -0.01 0.04 0.16 -0.03 0.12 -0.13 -0.03 0.18 0.07 0.07 -0.38 -0.17 0.00 -0.00 -0.01 0.02 0.03 -0.02 -0.01 0.00 -0.00 0.03 0.07 -0.06 0.04 -0.28 0.36 0.01 0.08 -0.09 -0.01 0.01 -0.04 0.01 -0.05 0.11 0.00 0.06 -0.00 -0.08 -0.03 -0.02 0.01 0.01 -0.01 0.04 -0.02 0.01 0.02 -0.03 0.05 -0.00 0.01 -0.02 -0.01 0.04 -0.08 -0.03 -0.02 0.06 -0.03 0.00 -0.05 -0.01 -0.03 0.05 -0.02 0.02 -0.07 0.09 0.15 -0.20 0.06 -0.00 0.02 -0.13 -0.02 0.01 0.04 -0.09 -0.04 -0.01 0.14 0.06 -0.31 0.04 0.08 0.02 -0.07 -0.05 0.02 -0.14 -0.05 0.01 0.12 0.04 0.02 0.05 0.03 -0.03 -0.06 0.05 0.04 0.03 -0.11 0.01 -0.10 0.05 0.04 -0.02 0.06 -0.00 0.09 -0.14 0.03 0.05 -0.06 0.06 -0.04 0.11 0.01 0.06 -0.07 0.23 0.23 -0.24 0.16 0.24 -0.28 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 -0.06 0.07 0.00 0.01 -0.02 0.00 0.00 -0.01 0.06 -0.04 0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.02 -0.01 0.02 -0.02 0.01 -0.00 0.05 -0.11 0.25 0.11 0.12 -0.24 -0.02 0.00 -0.02 0.04 0.07 -0.15 -0.00 -0.07 0.15 0.01 0.02 -0.03 -0.19 -0.01 -0.03 -0.02 -0.00 -0.00 0.03 -0.06 -0.01 -0.02 0.13 0.06 -0.11 -0.01 0.02 0.02 0.01 0.03 0.01 -0.07 -0.02 -0.00 0.12 0.04 0.03 0.10 -0.00 -0.04 -0.06 0.02 -0.18 -0.16 0.34 -0.09 0.18 -0.38 0.04 -0.02 0.04 0.00 0.05 -0.11 0.03 0.01 0.01 -0.17 0.11 -0.30 -0.24 -0.14 0.23 0.04 0.04 -0.04 0.04 0.05 -0.06 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.03 -0.03 -0.00 -0.02 0.02 -0.02 0.02 -0.05 -0.02 0.11 0.23 0.03 -0.04 -0.01 0.04 -0.03 -0.14 -0.00 0.07 -0.01 0.04 -0.05 0.01 -0.01 -0.02 0.14 0.00 0.00 -0.03 -0.00 0.02 0.00 0.01 0.03 -0.02 -0.03 -0.04 -0.11 0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.03 -0.06 0.06 -0.00 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.46 -0.09 0.03 0.00 -0.05 -0.09 -0.16 -0.12 0.21 -0.04 0.07 0.07 -0.24 -0.09 -0.02 0.08 0.10 -0.01 -0.13 0.10 0.11 0.18 0.03 -0.02 -0.09 -0.03 -0.02 -0.05 -0.09 -0.01 -0.02 0.31 -0.02 0.21 -0.11 -0.00 0.25 -0.32 0.03 0.00 0.03 -0.09 0.01 -0.00 -0.08 -0.07 0.09 0.01 -0.01 -0.00 0.01 0.00 0.00 0.02 -0.00 0.05 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 0.02 0.29 0.07 -0.07 -0.06 0.01 0.00 -0.16 -0.03 -0.04 -0.16 0.01 0.07 -0.05 -0.02 0.03 0.14 -0.13 -0.00 -0.04 -0.01 0.01 0.01 0.04 0.02 0.03 -0.01 0.03 -0.03 0.11 -0.03 -0.02 0.02 -0.02 0.01 -0.03 0.02 0.05 -0.07 -0.04 -0.00 -0.01 -0.02 -0.02 0.02 0.03 -0.05 0.00 -0.09 -0.11 0.10 0.20 0.12 -0.04 -0.29 -0.10 -0.15 -0.11 -0.25 -0.01 -0.03 -0.22 -0.07 0.07 0.32 -0.26 0.06 0.29 -0.25 0.01 -0.12 -0.00 0.01 -0.08 -0.08 0.01 -0.03 0.11 0.02 -0.05 0.16 0.03 -0.04 0.13 -0.06 -0.00 0.01 -0.02 0.03 -0.02 0.05 0.09 -0.07 -0.03 -0.03 0.03 0.01 -0.00 0.00 0.02 -0.02 0.05 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.03 0.03 0.15 -0.10 0.00 -0.13 -0.04 -0.02 -0.07 0.04 0.02 0.16 0.04 0.05 -0.00 -0.02 -0.06 -0.11 0.08 -0.00 -0.03 0.01 0.02 -0.01 0.04 0.01 0.01 0.00 -0.00 0.04 -0.07 -0.04 -0.02 0.03 0.00 0.01 -0.02 0.02 0.06 -0.07 -0.05 0.00 -0.02 -0.01 -0.02 0.02 0.05 -0.04 -0.03 0.01 -0.36 -0.11 0.21 0.12 -0.00 -0.34 -0.00 -0.07 -0.02 0.37 0.10 0.03 0.20 0.03 -0.10 -0.36 0.22 -0.02 -0.19 0.18 0.06 -0.04 0.02 0.00 -0.02 -0.02 -0.05 0.05 -0.16 -0.01 -0.03 -0.04 -0.06 -0.00 -0.08 -0.08 -0.01 0.01 0.09 0.04 -0.05 0.05 0.08 -0.08 -0.04 -0.04 0.05 -0.03 -0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.05 0.07 -0.02 0.01 -0.04 0.00 -0.00 -0.03 0.00 -0.02 0.01 0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.08 0.01 -0.04 -0.09 -0.02 0.03 -0.01 0.00 -0.01 0.04 0.06 -0.12 0.01 -0.06 0.14 0.00 0.02 -0.02 0.32 0.02 0.04 -0.00 -0.01 0.01 -0.01 -0.11 -0.01 0.01 0.02 0.01 0.05 0.04 -0.00 -0.11 -0.00 -0.01 0.01 0.02 0.01 -0.02 0.08 0.06 0.01 0.04 0.02 -0.03 -0.03 0.00 -0.30 -0.06 0.02 -0.30 -0.01 -0.13 0.02 -0.01 0.01 0.00 0.02 -0.05 0.02 -0.00 0.02 -0.34 0.15 -0.42 -0.36 -0.17 0.29 0.00 0.02 -0.02 -0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.04 0.02 -0.02 0.03 -0.00 0.00 -0.09 -0.10 0.12 -0.00 0.00 -0.00 -0.01 0.03 0.02 0.01 -0.01 -0.04 0.03 -0.02 0.00 -0.01 0.01 0.04 0.01 -0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.06 -0.05 0.07 0.01 -0.00 0.00 -0.05 0.12 -0.15 0.06 0.02 -0.04 -0.00 -0.08 0.01 0.00 0.05 0.03 0.06 -0.04 -0.05 -0.07 0.07 0.06 0.01 0.07 -0.02 -0.01 0.01 0.00 -0.05 -0.07 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.11 0.00 -0.07 0.01 -0.01 -0.07 0.09 -0.01 0.00 -0.01 -0.04 -0.01 0.01 0.65 0.12 -0.08 0.21 0.37 -0.45 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.00 -0.00 0.01 0.03 0.02 -0.03 -0.01 0.01 -0.02 -0.03 0.03 0.10 0.08 -0.03 -0.11 0.01 0.01 -0.04 -0.08 0.03 0.13 -0.01 -0.03 0.01 0.04 -0.08 -0.10 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.08 0.06 0.03 0.01 -0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.02 -0.03 0.03 0.12 -0.12 -0.13 0.07 0.01 -0.04 -0.11 -0.03 -0.00 0.20 -0.04 -0.01 -0.15 0.15 0.16 -0.06 0.32 0.08 0.02 0.22 0.03 -0.22 -0.25 -0.10 -0.07 -0.03 -0.01 0.08 -0.03 0.02 0.07 0.02 -0.31 0.02 -0.15 -0.10 0.04 -0.23 0.34 0.14 -0.02 0.08 -0.08 -0.01 0.01 -0.25 -0.08 0.08 -0.03 -0.08 0.10 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.03 -0.03 0.08 -0.04 0.04 -0.00 -0.01 0.01 -0.09 -0.01 -0.03 -0.11 0.01 -0.07 0.09 0.00 0.02 0.01 0.00 0.00 0.04 -0.00 0.02 -0.05 -0.02 0.03 -0.06 -0.01 -0.01 -0.01 -0.01 0.01 0.07 -0.01 0.04 0.01 0.01 -0.01 -0.03 0.01 -0.03 -0.01 0.01 -0.01 -0.16 -0.21 0.03 0.11 0.29 -0.14 0.08 -0.02 -0.03 -0.06 0.01 0.00 0.14 -0.04 -0.05 -0.14 0.12 0.23 0.09 0.25 0.07 -0.11 -0.07 -0.04 0.36 0.07 -0.09 -0.12 -0.01 -0.01 0.11 -0.06 0.11 0.00 0.11 -0.22 0.10 0.02 0.07 -0.11 0.01 -0.06 0.48 0.10 -0.09 0.07 0.03 -0.03 0.01 0.03 -0.03 0.00 0.00 -0.00 0.02 -0.02 0.03 -0.00 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.01 0.03 0.02 -0.05 0.02 -0.04 0.03 -0.02 -0.00 0.01 -0.04 0.00 -0.03 -0.08 -0.02 0.02 0.04 0.01 0.02 -0.00 0.00 0.01 -0.08 0.01 -0.03 0.07 0.01 -0.00 -0.03 -0.01 -0.01 0.09 0.02 -0.02 -0.04 0.01 -0.02 0.02 0.02 -0.03 -0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.08 -0.03 0.05 0.05 0.12 -0.12 0.14 -0.05 -0.06 -0.17 0.06 0.05 0.09 0.02 -0.04 -0.06 0.00 0.10 0.04 0.07 0.05 -0.03 -0.01 0.00 -0.35 -0.07 0.05 0.37 -0.04 0.22 0.05 -0.03 0.09 -0.00 0.08 -0.10 0.05 0.04 -0.01 0.50 -0.07 0.27 -0.32 -0.07 0.07 0.11 0.05 -0.05 -0.01 0.02 -0.02 0.00 0.00 0.00 0.03 -0.05 0.04 0.00 0.02 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.01 -0.19 -0.06 -0.02 0.08 0.03 0.01 -0.01 0.04 0.01 -0.10 -0.00 -0.04 0.24 0.00 0.06 0.11 0.00 0.01 0.02 0.01 0.00 0.05 0.01 -0.00 0.04 0.01 -0.01 -0.08 -0.01 0.00 -0.08 -0.02 0.02 -0.06 0.02 -0.05 0.02 0.02 -0.02 0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.15 0.14 0.06 0.10 -0.23 -0.16 0.15 -0.12 -0.09 -0.06 0.07 0.08 0.15 0.12 -0.02 -0.14 -0.19 0.13 0.07 0.12 0.21 -0.11 -0.04 -0.08 -0.10 -0.03 0.06 -0.10 0.05 -0.10 0.14 -0.08 0.07 -0.00 0.11 -0.26 0.13 0.02 0.11 -0.31 0.03 -0.14 -0.36 -0.07 0.04 0.13 0.05 -0.05 -0.05 -0.03 0.04 0.00 -0.00 0.00 0.14 -0.09 0.13 -0.02 0.04 -0.06 -0.06 -0.02 0.02 -0.01 0.00 -0.02 -0.00 -0.09 0.08 0.01 0.05 -0.02 -0.08 0.05 -0.05 0.04 0.01 0.05 -0.01 -0.01 0.02 -0.06 -0.03 -0.03 -0.01 0.02 -0.00 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.05 0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.05 0.07 -0.08 -0.00 -0.00 0.01 -0.04 0.01 -0.01 0.07 -0.34 -0.10 -0.00 0.20 0.06 0.20 -0.30 -0.24 -0.33 0.20 0.30 -0.12 -0.24 -0.00 0.07 0.22 -0.05 -0.04 0.00 -0.15 0.03 0.03 -0.03 0.11 0.04 -0.04 -0.05 0.02 -0.03 -0.08 0.06 -0.11 0.01 -0.12 0.15 -0.08 -0.08 0.01 -0.06 0.01 -0.04 0.04 0.01 -0.01 0.10 0.09 -0.10 -0.07 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.01 -0.02 0.05 -0.01 0.04 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.00 0.00 0.04 -0.04 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.49 0.13 -0.16 0.45 -0.09 0.32 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.33 0.07 -0.24 -0.42 -0.12 0.14 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.13 -0.01 0.01 0.07 -0.00 0.01 -0.05 0.08 -0.10 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.08 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.04 0.00 0.00 -0.00 -0.01 -0.03 0.04 0.00 -0.10 -0.02 0.01 0.08 0.01 0.13 -0.07 -0.05 -0.01 0.05 0.04 -0.02 -0.08 -0.01 0.01 0.08 0.00 -0.01 0.01 -0.05 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.02 0.00 -0.03 0.04 -0.02 -0.02 -0.00 0.02 -0.00 0.01 0.03 0.01 -0.01 0.71 0.18 -0.15 -0.31 -0.31 0.37 0.00 -0.00 0.00 -0.04 0.01 -0.03 -0.04 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.01 0.02 -0.09 0.02 -0.07 0.06 -0.03 0.04 0.02 -0.00 0.03 -0.01 -0.01 -0.01 0.07 0.01 -0.02 -0.07 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.03 -0.01 0.02 0.08 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.00 0.01 -0.13 -0.14 0.04 0.08 0.27 -0.08 0.09 0.01 0.01 0.03 -0.03 -0.08 0.01 -0.22 -0.07 -0.03 0.48 0.17 0.03 0.25 -0.41 0.02 -0.14 0.20 -0.11 -0.04 0.05 -0.00 0.01 0.00 -0.14 0.07 -0.01 0.01 -0.06 0.24 -0.12 0.00 -0.16 -0.04 -0.01 0.00 -0.11 -0.02 0.02 -0.08 -0.03 0.02 0.16 0.11 -0.12 0.00 -0.00 -0.00 0.09 0.02 -0.02 0.16 0.01 0.00 -0.03 -0.05 0.05 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.03 -0.03 -0.02 0.00 -0.01 0.01 -0.02 0.03 0.02 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.04 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.12 0.04 -0.06 -0.02 0.22 0.04 0.01 0.02 0.02 -0.21 0.07 0.07 0.12 -0.06 -0.05 0.01 0.24 0.05 -0.04 0.11 0.08 0.04 0.19 -0.21 -0.01 -0.23 0.27 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.07 0.01 0.05 0.00 0.04 0.12 -0.04 0.08 -0.16 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.12 -0.03 0.02 -0.50 -0.30 0.32 -0.00 0.00 -0.00 -0.01 -0.03 0.04 -0.09 0.01 -0.01 -0.02 0.03 -0.04 -0.00 0.00 -0.01 0.03 -0.01 0.07 0.00 -0.02 -0.06 0.01 0.01 -0.03 -0.04 -0.05 -0.01 -0.03 -0.03 0.05 0.01 0.05 0.02 -0.01 -0.01 -0.00 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.03 -0.05 -0.02 -0.01 0.01 -0.03 0.03 0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.04 0.06 -0.03 0.04 0.05 0.30 0.00 -0.02 -0.03 0.08 0.05 -0.06 -0.05 -0.01 0.04 0.09 -0.02 0.51 0.14 -0.05 -0.07 0.02 0.06 0.21 -0.17 -0.03 -0.35 0.38 0.04 0.02 -0.03 -0.02 0.01 -0.02 -0.05 -0.01 0.08 0.00 0.08 0.10 -0.01 0.12 -0.18 0.01 0.01 -0.02 0.08 0.02 -0.02 0.16 0.04 -0.03 0.24 0.13 -0.14 -0.00 0.00 -0.00 -0.04 0.03 -0.04 0.03 -0.01 0.02 0.04 -0.02 0.02 0.01 -0.00 0.01 0.01 0.04 -0.09 0.03 -0.02 0.06 0.03 -0.02 0.03 0.00 0.03 -0.03 -0.06 -0.14 0.28 -0.03 -0.04 0.00 -0.01 -0.00 0.01 0.18 0.07 -0.11 -0.16 0.05 -0.15 0.00 0.03 0.01 -0.15 0.06 -0.17 0.20 0.07 -0.10 -0.03 0.00 -0.00 -0.03 -0.14 0.30 -0.01 0.01 -0.02 -0.09 0.05 0.09 0.07 -0.04 -0.14 0.09 0.04 0.02 -0.09 -0.00 -0.05 0.06 -0.43 -0.15 -0.02 0.28 0.12 -0.02 -0.02 -0.05 0.02 0.22 -0.22 -0.10 -0.01 -0.03 0.14 -0.00 0.06 0.00 0.02 -0.07 0.00 -0.07 -0.01 -0.03 -0.07 0.07 0.03 0.03 -0.06 0.02 0.02 -0.05 -0.10 -0.02 0.02 -0.06 -0.02 0.02 0.00 0.00 -0.00 -0.11 0.02 -0.02 0.03 -0.03 0.04 0.14 -0.06 0.08 0.00 -0.00 0.00 -0.03 -0.03 -0.00 -0.02 0.03 -0.02 0.07 -0.00 0.01 0.00 -0.00 0.04 0.01 0.00 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.04 -0.06 -0.00 -0.01 0.01 0.01 0.06 -0.07 0.10 -0.41 -0.13 -0.03 0.20 0.04 0.36 -0.13 -0.13 -0.36 0.14 0.10 -0.09 0.22 0.11 0.03 -0.33 -0.13 0.01 0.03 0.05 -0.03 -0.23 0.19 -0.04 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.01 0.09 -0.01 0.03 0.04 0.03 0.02 -0.02 -0.03 0.01 -0.02 0.02 0.01 -0.01 -0.14 0.05 -0.07 -0.12 -0.06 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.03 0.00 0.04 0.02 0.01 -0.01 0.00 -0.03 0.04 0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 -0.02 0.05 0.00 0.01 -0.00 -0.00 0.00 0.01 0.04 -0.08 0.00 -0.00 0.00 -0.02 -0.14 -0.02 0.01 -0.31 -0.05 -0.03 0.03 0.02 -0.03 0.01 0.01 0.01 -0.15 -0.04 -0.03 -0.15 0.01 0.03 0.16 -0.11 -0.05 -0.13 0.08 0.43 0.11 -0.13 -0.33 0.06 -0.22 -0.01 0.01 0.02 -0.00 -0.02 0.05 -0.02 -0.02 -0.02 0.34 -0.08 0.26 -0.36 -0.11 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 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.02 -0.01 0.01 -0.06 -0.03 0.00 0.00 0.00 0.05 -0.07 -0.01 0.01 -0.02 0.04 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.04 -0.00 -0.01 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.02 0.12 0.02 -0.03 0.58 0.20 0.03 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.30 0.09 0.07 0.26 -0.04 -0.06 -0.28 0.21 0.08 0.21 -0.11 0.18 0.04 -0.05 -0.20 0.04 -0.14 0.02 -0.02 -0.02 -0.00 0.05 -0.08 0.03 0.03 0.03 0.17 -0.05 0.14 -0.23 -0.07 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.01 0.02 -0.01 -0.01 0.01 0.07 -0.03 0.04 -0.00 0.00 -0.02 0.03 -0.03 0.08 0.03 -0.02 -0.01 0.05 -0.01 -0.03 -0.02 -0.02 -0.05 -0.01 0.01 -0.01 -0.02 -0.04 0.04 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 0.03 0.02 -0.00 0.01 -0.02 -0.01 0.02 -0.06 0.03 -0.04 0.01 0.01 -0.03 0.02 0.03 -0.04 -0.10 0.59 0.14 0.02 -0.33 -0.00 0.07 -0.00 -0.03 -0.23 0.13 0.21 0.11 -0.05 -0.07 -0.05 0.34 0.15 0.01 0.07 -0.12 0.04 0.25 -0.21 0.09 0.03 -0.03 -0.06 0.01 -0.04 -0.01 0.01 -0.15 0.03 -0.02 -0.08 -0.05 0.03 -0.03 0.02 -0.00 0.01 0.05 0.01 -0.01 0.00 0.06 -0.07 -0.06 -0.04 0.05 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.12 0.10 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.05 -0.13 -0.05 -0.04 0.18 0.05 0.00 -0.00 0.01 -0.04 0.00 -0.01 0.03 0.35 0.06 0.00 -0.36 -0.09 0.10 0.48 -0.30 0.10 0.35 -0.27 -0.02 -0.01 0.01 0.01 -0.00 0.01 -0.05 0.04 -0.20 0.06 -0.05 -0.15 -0.14 0.03 -0.10 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.03 0.03 0.02 0.02 -0.02 -0.00 -0.00 0.00 0.04 -0.07 0.06 -0.09 -0.02 0.02 0.06 -0.01 0.02 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.08 0.05 0.03 0.00 0.02 -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 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.12 0.03 -0.05 0.00 0.00 -0.00 0.09 0.05 -0.06 0.00 -0.02 0.00 -0.01 0.01 0.00 0.05 -0.11 -0.06 0.69 -0.27 -0.33 0.01 -0.01 -0.01 0.00 -0.08 -0.02 0.01 0.06 -0.05 0.01 0.05 -0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 0.02 -0.01 0.02 -0.03 -0.01 0.01 0.33 0.17 -0.18 -0.11 -0.14 0.16 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 -0.08 -0.02 0.03 -0.02 -0.03 0.01 0.09 0.01 0.01 0.00 -0.00 0.00 -0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.03 0.32 0.07 -0.02 0.35 0.11 -0.25 0.21 0.13 -0.08 0.08 0.20 -0.06 -0.23 -0.07 -0.01 -0.34 -0.01 0.02 0.13 -0.04 -0.00 -0.05 0.03 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.16 -0.01 0.28 -0.10 -0.20 0.31 0.11 -0.20 0.21 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.06 0.03 -0.03 -0.02 -0.03 0.03 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.02 -0.00 0.03 0.00 -0.03 0.02 0.03 -0.00 -0.06 -0.03 -0.01 -0.00 0.00 -0.01 -0.02 0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.05 -0.10 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.04 -0.01 -0.00 -0.18 -0.01 0.28 -0.23 -0.15 0.06 -0.06 -0.18 0.03 0.26 0.05 -0.01 0.17 0.05 0.02 0.04 -0.06 0.04 0.17 -0.10 0.03 0.01 -0.02 -0.02 0.01 -0.02 0.16 0.00 0.39 -0.13 -0.21 0.38 0.16 -0.28 0.30 0.00 0.00 -0.01 0.03 0.01 -0.01 -0.07 -0.03 0.03 0.03 0.04 -0.04 -0.00 0.00 -0.00 -0.03 0.01 -0.03 0.05 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.05 0.00 -0.07 -0.02 -0.04 0.03 0.05 0.00 0.08 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.01 0.00 0.00 -0.02 -0.00 0.00 0.03 -0.00 0.00 0.01 0.00 -0.01 -0.05 -0.02 0.03 -0.07 0.36 0.08 -0.02 0.17 0.13 0.49 -0.36 -0.25 0.09 -0.08 -0.25 -0.03 -0.31 -0.09 -0.01 -0.24 -0.01 -0.00 0.02 0.01 -0.03 -0.11 0.06 0.05 0.01 -0.02 -0.07 0.03 -0.05 -0.01 -0.01 -0.11 0.03 0.02 -0.07 -0.04 0.08 -0.08 0.01 0.00 0.00 0.03 0.01 -0.01 -0.13 -0.05 0.05 0.05 0.07 -0.08 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 0.01 -0.01 0.03 -0.07 0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.07 0.15 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.16 0.01 -0.06 0.16 0.02 -0.00 0.00 -0.00 0.00 0.16 0.02 -0.00 -0.14 0.01 -0.05 -0.01 -0.00 0.00 -0.02 -0.05 0.10 0.01 0.01 -0.01 -0.06 -0.11 -0.01 -0.00 0.07 0.06 -0.07 0.08 0.05 0.04 -0.01 0.01 0.02 0.01 0.00 0.01 0.01 -0.03 -0.00 -0.00 0.02 0.01 0.00 0.00 0.42 0.17 -0.26 -0.32 0.13 -0.36 -0.02 0.01 -0.00 0.01 0.01 -0.02 -0.02 -0.00 -0.01 -0.23 0.11 -0.30 0.27 0.13 -0.21 0.04 0.01 -0.01 -0.01 -0.02 0.02 0.00 -0.00 0.00 0.03 0.02 -0.03 -0.01 -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 -0.01 -0.03 -0.02 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 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 -0.11 0.00 0.01 -0.01 -0.05 0.10 0.21 0.15 -0.05 0.03 0.01 0.18 0.25 -0.02 -0.02 0.04 0.09 -0.23 -0.09 0.29 0.39 0.44 0.02 0.23 -0.02 -0.01 0.01 0.01 0.00 0.01 0.07 -0.00 0.20 0.05 -0.25 -0.20 -0.28 -0.11 -0.10 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.06 -0.00 0.00 -0.01 -0.02 0.02 0.00 -0.00 0.00 0.07 0.06 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.08 -0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 0.05 0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.01 -0.02 0.55 0.40 -0.12 0.12 0.03 0.48 -0.07 0.01 0.01 -0.01 -0.03 0.06 0.05 -0.15 -0.20 -0.23 -0.01 -0.12 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.10 -0.03 0.14 0.11 0.15 0.05 0.06 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.13 0.00 0.01 -0.03 -0.04 0.05 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.05 0.01 0.04 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.19 0.00 0.02 -0.03 -0.01 0.19 -0.06 -0.07 0.01 -0.07 0.01 -0.07 0.52 -0.04 -0.03 0.09 0.07 -0.52 0.03 -0.02 -0.09 -0.10 -0.01 -0.06 -0.03 -0.01 0.01 0.01 0.00 0.02 -0.31 0.11 -0.03 -0.01 0.36 0.11 0.15 -0.12 0.17 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.13 -0.08 0.08 0.08 0.04 -0.04 0.04 -0.01 0.02 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.06 0.06 -0.07 0.00 -0.00 0.00 -0.08 -0.04 0.04 0.08 -0.02 -0.01 0.01 0.02 -0.08 0.14 0.48 0.02 0.60 -0.07 0.38 0.10 0.00 -0.00 0.02 0.02 -0.10 -0.00 0.03 0.03 0.03 0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.12 0.05 0.02 0.01 0.11 -0.00 0.00 -0.07 0.05 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.19 0.01 -0.02 0.10 0.15 -0.17 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.03 -0.00 0.00 -0.00 0.00 0.03 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.02 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 -0.06 -0.05 -0.00 -0.01 0.00 0.06 -0.01 0.03 0.01 0.04 -0.00 0.02 0.30 -0.00 -0.01 0.05 0.07 -0.30 0.04 -0.17 -0.23 -0.25 -0.06 -0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 0.50 -0.19 -0.07 -0.03 -0.45 0.02 -0.01 0.30 -0.22 -0.01 0.00 -0.01 -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 -0.00 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 -0.04 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.03 -0.01 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.00 0.03 -0.02 -0.07 0.26 0.21 0.33 0.07 0.12 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.20 -0.12 -0.38 -0.11 0.14 0.37 0.49 0.37 0.04 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.05 -0.02 0.05 -0.00 0.00 0.01 -0.02 -0.00 0.02 0.04 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.01 0.01 -0.03 0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.05 -0.02 0.03 -0.00 -0.01 0.01 0.04 0.01 -0.01 0.01 0.01 -0.01 0.62 0.16 -0.02 0.08 0.17 -0.59 0.02 -0.05 -0.01 -0.05 0.01 -0.03 0.22 -0.03 -0.02 0.03 0.05 -0.20 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.15 0.03 -0.04 0.07 -0.02 0.01 -0.03 0.02 0.05 0.01 -0.00 -0.03 -0.05 -0.06 0.01 0.12 -0.02 0.07 0.15 0.04 -0.03 0.01 -0.00 0.01 -0.01 -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 -0.02 0.00 -0.02 0.03 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.09 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.06 -0.03 0.03 -0.07 -0.00 -0.00 0.00 -0.09 0.03 -0.10 -0.11 -0.04 0.07 0.01 0.00 -0.00 0.10 0.00 0.02 0.00 0.00 -0.00 -0.36 -0.13 0.01 -0.05 -0.06 0.32 -0.02 0.05 0.02 0.03 -0.00 0.02 -0.08 0.02 0.01 -0.01 -0.02 0.06 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.35 0.07 -0.06 0.40 -0.04 0.23 0.02 -0.01 -0.02 -0.00 -0.00 0.01 0.02 0.03 -0.01 0.33 -0.05 0.19 0.38 0.09 -0.09 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.11 -0.01 -0.00 -0.09 -0.06 0.07 -0.17 -0.03 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.27 0.05 -0.04 -0.01 -0.00 -0.00 0.20 0.12 -0.13 -0.02 0.00 0.00 -0.01 0.00 0.03 0.22 0.07 -0.06 0.13 -0.03 0.08 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.00 -0.51 -0.18 0.18 -0.30 -0.35 0.42 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.04 0.15 -0.31 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.13 -0.10 0.18 0.10 -0.08 0.21 0.00 0.00 -0.00 -0.09 0.10 -0.23 0.10 0.10 -0.18 0.00 -0.00 0.00 -0.03 -0.16 0.33 -0.00 -0.00 0.00 0.10 0.08 -0.00 0.00 -0.02 -0.06 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.37 0.03 0.03 -0.38 0.00 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.33 0.02 0.04 -0.27 0.01 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.22 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.31 0.06 -0.05 0.29 -0.02 0.12 0.00 -0.00 -0.00 -0.24 0.01 -0.08 -0.27 -0.04 0.01 0.00 0.00 -0.00 0.12 0.01 0.01 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.41 -0.13 0.18 -0.33 0.11 -0.33 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 -0.08 0.20 0.21 0.10 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 0.14 -0.55 -0.03 0.02 -0.09 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.21 -0.20 0.74 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.03 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.04 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.07 -0.26 0.04 -0.00 0.02 0.76 -0.04 0.15 -0.24 0.34 0.35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.12 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.05 0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.07 0.26 -0.22 0.01 -0.05 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.18 -0.46 0.02 0.62 -0.01 0.14 -0.23 0.27 0.32 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.04 -0.00 -0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.04 -0.06 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.15 -0.58 0.60 -0.03 0.14 -0.33 0.01 -0.07 -0.04 0.06 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.15 0.01 0.28 -0.01 0.07 -0.07 0.07 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 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.06 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.07 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.10 0.36 0.02 -0.00 -0.00 -0.38 0.01 -0.09 -0.32 0.49 0.52 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.08 0.00 0.02 0.12 -0.14 -0.17 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 0.02 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.09 -0.43 0.80 -0.01 0.15 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.06 -0.24 -0.21 0.01 -0.04 -0.12 0.01 -0.03 -0.05 0.08 0.08 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.00 0.00 -0.00 -0.06 0.01 -0.05 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 0.02 -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 -0.05 0.08 -0.36 0.19 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.03 -0.13 0.49 0.68 -0.03 0.14 0.20 -0.00 0.04 0.03 -0.05 -0.05 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.00 -0.13 0.00 -0.03 -0.06 0.07 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 -0.01 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 -0.00 -0.08 -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 0.04 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.05 0.08 -0.00 0.02 0.19 -0.01 0.04 0.04 -0.06 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.22 0.62 -0.03 0.65 -0.02 0.16 0.09 -0.13 -0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.07 -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 -0.01 0.02 -0.11 -0.14 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.08 0.00 -0.02 -0.10 0.00 -0.02 -0.09 0.13 0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.20 0.48 -0.03 -0.17 -0.01 -0.05 -0.37 0.42 0.53 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.01 -0.07 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.17 0.78 0.50 -0.00 0.08 -0.03 0.02 -0.08 -0.02 -0.08 0.02 0.01 -0.03 0.14 0.14 -0.01 0.03 0.01 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.03 0.02 -0.04 0.03 0.06 -0.00 -0.05 -0.00 -0.01 -0.08 0.10 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 -0.01 0.00 -0.01 -0.04 -0.05 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.09 0.06 -0.00 0.01 0.21 -0.15 0.57 0.21 0.71 -0.18 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.07 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 0.01 0.00 0.00 0.00 0.26 -0.17 0.70 -0.17 -0.59 0.14 -0.00 0.00 0.00 -0.00 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 -0.03 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 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.03 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.05 0.01 -0.00 0.00 0.01 -0.01 0.03 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.05 -0.11 -0.52 -0.35 0.63 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.04 0.07 -0.16 0.15 -0.36 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.03 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.31 -0.29 0.71 -0.09 -0.06 0.11 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.31 0.21 -0.37 -0.02 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.03 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.04 0.02 -0.04 -0.02 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.15 -0.14 0.35 -0.15 -0.10 0.18 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.39 -0.26 0.46 0.22 -0.20 0.49 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.03 -0.02 0.03 -0.02 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 0.02 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 -0.13 0.12 -0.30 -0.20 -0.13 0.23 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.31 0.20 -0.36 0.27 -0.24 0.60 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.03 -0.04 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 0.01 -0.02 0.03 0.81 -0.33 0.48 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 -0.56 0.74 -0.03 0.01 -0.02 17 7 7 7 7 6 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 1 298.150 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 17 7 7 7 7 6 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 34.96885 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 288.11417 0.99997 0.00716 -0.00407 -0.00719 0.99995 -0.0072 0.00402 0.00723 0.99997 asymmetric 1 0.02236 0.00809 0.00711 0.46586 0.16856 0.14820 785466.6 32.33 35.01 49.45 64.87 94.91 103.84 137.45 169.77 191.62 208.55 233.42 264.39 319.17 358.05 386.30 434.03 455.05 484.71 539.27 556.66 596.59 601.20 629.96 678.66 758.70 774.43 910.95 926.31 947.61 976.41 988.96 1042.39 1060.88 1094.06 1116.44 1158.95 1201.60 1215.40 1263.74 1270.90 1278.54 1302.52 1307.74 1354.97 1394.19 1415.83 1428.99 1430.40 1472.15 1476.23 1523.00 1547.80 1565.19 1582.02 1618.40 1631.85 1643.33 1667.02 1734.41 1752.28 1762.98 1776.46 1828.12 1849.67 1864.27 1895.97 1927.39 1930.18 1936.07 1946.35 1977.51 1993.02 2017.43 2027.16 2035.00 2058.39 2117.19 2117.86 2126.14 2132.59 2140.42 2148.57 2167.68 2194.61 2212.05 2319.93 2344.11 3315.60 4329.72 4339.40 4343.08 4377.42 4386.89 4396.85 4426.31 4436.90 4458.91 4465.47 4551.28 4588.18 4593.02 4612.21 4614.04 4692.71 4704.86 0.299168 0.318126 0.319070 0.248814 -1261.010609 -1260.991651 -1260.990707 -1261.060962 199.627 70.530 147.865 0.000 0.000 0.000 0.889 2.981 42.872 0.889 2.981 34.579 197.850 64.568 70.414 1 0.593 1.985 6.403 2 0.593 1.985 6.245 3 0.594 1.983 5.560 4 0.595 1.979 5.022 5 0.597 1.971 4.270 6 0.598 1.967 4.093 7 0.603 1.952 3.544 8 0.608 1.934 3.133 9 0.613 1.920 2.900 10 0.616 1.908 2.738 11 0.622 1.889 2.524 12 0.631 1.862 2.290 13 0.648 1.808 1.944 14 0.662 1.765 1.739 15 0.673 1.731 1.606 16 0.694 1.671 1.408 17 0.703 1.643 1.329 18 0.718 1.602 1.227 19 0.746 1.524 1.060 20 0.755 1.498 1.012 21 0.778 1.438 0.910 22 0.781 1.431 0.899 23 0.798 1.388 0.833 24 0.829 1.313 0.733 25 0.882 1.190 0.593 26 0.893 1.165 0.569 0.144938e+24 23.161181 53.330591 0.937221e+08 7.971842 18.355845 0.100000e+01 0.000000 0.000000 0.192221e+09 8.283801 19.074156 0.804523e+07 6.905538 15.900590 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.309777 5.725E-9 4.714E-6 0.2991684 0.3181259 -1260.9916511 -1260.9907069 -1261.0609625 10.1195655,-15.579757,5.4601915,3.7094266,0.3446215,2.0040404 C01 [X(C15H17Cl1N4)] 0.1720988 1.5947329 -2.2319772 -0.2300047 0.355482 -0.0026194 0.3603417 -1.0897978 0.0319814 0.000811 0.0291136 -0.1487161 -0.2493413 0.2606718 0.0314454 0.2672544 -0.96437 -0.3180386 -0.0696812 -0.1838201 -0.055113 -0.3926309 0.0944989 0.1865122 -0.0065547 -0.1191172 -0.026485 0.2401998 -0.3636514 -0.6402217 -0.489487 0.1299042 0.1235921 0.0946376 -1.0327144 -0.0426474 0.1166273 0.1217477 -0.6431862 -0.4249124 0.021184 -0.0216988 -0.0017073 -0.4871389 0.08976 0.0091067 0.1041111 -0.6839326 0.1652488 -0.0315445 0.0428179 0.0279633 0.1399684 -0.0634022 0.0273558 -0.1812991 0.2071503 0.1503726 -0.0126446 -0.1272682 -0.0084911 -0.0082286 0.0013525 -0.0598707 0.0322415 0.0092957 0.2973278 -0.0472299 0.0521379 -0.045681 0.9530591 0.3714701 0.0539004 0.3221431 0.1995883 0.0341707 -0.0173847 0.0431631 0.0252796 0.1992784 -0.0375469 0.0868463 -0.0221663 0.1170789 -0.0343799 -0.2338637 -0.0195504 -0.1892294 0.3477885 -0.0150835 0.0006611 -0.023518 -0.1504771 0.1541282 -0.0180551 -0.0045231 -0.0205645 0.2134653 0.00097 -0.0387676 -0.0112092 0.1978104 0.0676743 -0.0108674 0.0142952 0.0218447 0.1708486 -0.2069111 -0.012907 -0.1717153 0.5279376 -0.1387986 -0.0213393 -0.0012751 0.0057498 -0.1001448 -0.0713333 -0.050627 0.0432863 0.0039615 -0.1343512 0.0026506 -0.0780364 -0.0222004 -0.0825631 0.0552766 -0.0282995 -0.0416868 0.0089243 0.0621493 0.0016286 0.035677 -0.0046607 0.1424082 0.0313263 0.0475978 0.0298263 -0.0143573 -0.1504759 0.0582034 -0.0565376 0.0509928 -0.3361038 0.1061778 -0.0432805 0.0668212 -0.059493 -0.1773192 0.0823016 0.019436 0.0859049 -0.3188944 -0.0963756 -0.0052954 -0.0581034 -0.0547849 0.2319043 -0.3970489 -0.166422 -0.2598052 0.8208815 0.2596163 -0.1192984 0.3318201 0.2997451 0.1678723 -0.5300972 -0.0260514 -0.5291418 1.4367603 -0.0523469 -0.0263632 -0.0423657 0.163187 0.1644359 0.000774 -0.248529 -0.0520685 0.2648995 -0.1291515 -0.2872974 -0.148974 0.5696475 0.0346205 -0.0316911 -0.0109287 -0.0154808 0.1003871 0.0568513 -0.045413 0.0312126 -0.1297394 -0.0034139 0.1273798 0.0130508 0.0530611 -0.1671914 -0.0102674 0.0179612 0.005194 0.0917803 0.1182928 0.0174497 -0.0002073 0.0087186 0.0074587 -0.0305 -0.0277583 0.0551733 -0.0194014 -0.0405536 0.0133205 0.0440947 -0.0579747 -0.0117149 -0.0281917 0.0663978 -0.0585033 0.0840671 0.0192187 -0.0221903 0.0314646 -0.0217207 0.0623881 0.0654558 0.00794 0.0359837 -0.2283238 0.0073178 0.0533944 -0.0006978 0.0671434 -0.2279773 -0.0050537 -0.0184172 0.0259011 0.0757172 0.0121777 0.0772495 0.016112 0.121532 -0.2324289 0.0624136 0.0241611 0.05229 0.0182874 -0.1287326 -0.1072916 -0.0901391 -0.1305894 -0.0033426 -0.0979689 -0.0919094 -0.0784031 -0.0824836 0.1792716 0.0165439 0.0073131 0.0151058 0.0815845 0.0802601 0.012612 0.0754442 0.0125812 0.1521398 0.0448411 0.0752765 0.0477713 0.0786779 -0.0737882 0.0648938 -0.0673648 0.0287321 -0.2046319 0.0139329 0.125881 0.019998 0.0930426 0.0105361 0.1027699 0.0115757 0.0079058 0.0682613 0.0996432 -0.0193557 0.0825224 -0.2019645 0.0755042 0.0068706 0.0264807 0.03217 0.0046375 -0.100777 -0.1199758 -0.1059357 -0.0161005 -0.1004954 -0.0902899 -0.0707954 -0.0666081 0.160543 0.0571238 0.0595717 0.060589 0.0792636 -0.0638695 0.0550581 -0.0511285 0.0450833 0.1832279 0.0283674 0.0061313 0.028972 0.0662204 0.0875659 0.011435 0.0732163 0.0356912 0.1917823 0.0068156 0.0311899 0.0169561 0.1017326 0.0246129 0.0308028 0.0507971 0.1368922 0.1722581 0.0186643 0.0346536 0.0094675 0.03968 0.0583261 0.0314671 0.0503247 0.1036038 234.2827743|-40.111736|345.7810191|-23.4440599|-10.3200892|302.5316837 -0.000000001 -0.000001435 0.000007339 0.000009730 0.000010938 -0.000001092 -0.000010897 -0.000005394 -0.000000753 0.000013637 0.000001791 0.000001311 0.000004528 -0.000004479 0.000005586 0.000000942 0.000004658 -0.000013562 -0.000001740 -0.000000351 -0.000002674 0.000008827 -0.000000846 0.000012504 0.000002323 0.000000470 -0.000002566 -0.000000045 -0.000000331 0.000002150 -0.000001142 0.000001364 -0.000005076 0.000002897 -0.000002971 0.000005928 0.000001871 0.000003605 0.000005141 0.000000190 -0.000004180 0.000002948 -0.000001642 0.000000605 -0.000004951 0.000003357 -0.000003097 0.000005111 -0.000000215 -0.000000808 0.000005669 -0.000021097 -0.000004254 -0.000009154 -0.000000283 0.000000767 0.000006878 -0.000000942 -0.000000507 0.000000230 -0.000005480 0.000005087 -0.000001321 0.000000496 -0.000000596 -0.000003004 -0.000003468 -0.000000818 0.000001905 0.000000470 -0.000001106 0.000002417 0.000002819 -0.000000239 -0.000002962 -0.000001024 0.000000602 -0.000002307 0.000000228 -0.000000023 -0.000005808 0.000000795 0.000000360 -0.000005725 0.000005816 -0.000002958 0.000002523 0.000000499 -0.000000354 0.000001281 -0.000002879 0.000001776 -0.000006809 -0.000002753 0.000001384 -0.000004162 -0.000004128 0.000001504 -0.000003825 0.000003645 -0.000001113 0.000006125 -0.000003215 0.000000350 0.000004352 -0.000004098 0.000000939 -0.000001330 0.000001980 -0.000000341 -0.000002317 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF101/op #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 myclobutanil CONF101 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 35 14 14 14 14 12 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 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 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1602.2839659559 37 37 37 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 -0.0412298120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.143742 0.000000 9.026549 1.362424 0.000000 10.192425 2.193303 2.261944 0.000000 7.489175 3.792597 3.539572 5.320014 0.000000 6.091161 2.539264 3.307718 4.456944 2.623580 0.000000 6.815190 2.981484 3.854134 4.266090 3.419335 1.558463 0.000000 6.702083 1.453507 2.467262 3.605270 3.467290 1.565411 2.572860 0.000000 6.700968 4.460335 5.172326 5.622227 3.758340 2.595612 1.530718 3.961913 0.000000 4.553218 3.825772 4.663597 5.849892 3.481501 1.538578 2.569162 2.495079 3.064295 0.000000 7.857124 5.341624 6.050163 5.993992 5.009154 3.961488 2.554321 5.125896 1.534901 4.515471 0.000000 6.775461 3.033661 3.184262 4.791365 1.154757 1.469087 2.444251 2.468170 3.042377 2.469714 4.403715 0.000000 4.024995 4.840786 5.423747 6.936319 3.474072 2.573837 3.716495 3.522615 3.870705 1.395492 5.378798 2.813113 0.000000 4.022353 4.406549 5.493798 6.287810 4.835327 2.530775 3.049018 3.090765 3.517190 1.400168 4.717932 3.765750 2.404243 0.000000 7.913045 5.733994 6.674023 6.243338 6.198345 4.594158 3.135281 5.500762 2.570582 4.977100 1.531773 5.408029 6.026982 4.745844 0.000000 2.730082 6.073453 6.731651 8.191063 4.805626 3.856172 4.862272 4.677360 4.845231 2.429416 6.263312 4.205416 1.394864 2.786453 6.751294 0.000000 2.731067 5.726930 6.784965 7.641503 5.870634 3.824415 4.366587 4.355359 4.563859 2.430080 5.699752 4.896484 2.786952 1.390849 5.626391 2.423077 0.000000 8.945245 1.345160 2.210812 1.325843 4.874016 3.443489 3.312532 2.516074 4.783066 4.714175 5.311520 4.106911 5.892409 5.021426 5.450593 7.075947 6.359400 0.000000 1.766521 6.429472 7.305541 8.481136 5.839902 4.324740 5.106248 4.997615 5.120436 2.786702 6.387190 5.053558 2.396997 2.396341 6.560388 1.387916 1.391286 7.257285 0.000000 10.167691 2.094342 1.320932 1.362828 4.557966 4.313389 4.467956 3.496368 5.770188 5.749353 6.361718 4.261939 6.623665 6.454076 6.889563 7.939148 7.793297 2.099201 8.435900 0.000000 6.731235 3.130049 4.262348 4.277815 4.420859 2.149614 1.091787 2.699174 2.173565 2.834120 2.834437 3.366969 4.160883 2.800770 2.837027 5.135780 4.100194 3.164133 5.092523 4.762227 0.000000 7.874437 2.653927 3.312415 3.482686 3.399732 2.165768 1.093402 2.806813 2.155204 3.495233 2.753265 2.629929 4.569336 4.071552 3.442232 5.809777 5.420904 2.788616 6.146175 3.687352 1.753687 0.000000 6.415514 2.053783 3.297781 3.910315 4.466512 2.165193 2.841624 1.088257 4.227719 2.650059 5.275409 3.393026 3.844791 2.708862 5.346728 4.782763 3.917319 2.645907 4.794349 4.124275 2.534358 3.239844 0.000000 6.592445 2.073990 2.641448 4.224385 3.494220 2.191444 3.514025 1.088842 4.772448 2.751262 6.054314 2.682353 3.413151 3.480685 6.509554 4.499577 4.548111 3.297491 4.959772 3.845016 3.729027 3.763371 1.770123 0.000000 6.981732 4.723305 5.173101 5.922372 3.090698 2.796219 2.155700 4.268814 1.095634 3.329663 2.156681 2.677320 3.805390 4.116658 3.497155 4.859066 5.106769 5.225768 5.406228 5.835012 3.068387 2.521218 4.764817 4.925646 0.000000 5.748567 5.039278 5.864938 6.420755 4.259829 2.853969 2.161565 4.256354 1.095160 2.730480 2.159281 3.479479 3.423490 2.941978 2.794330 4.144443 3.752473 5.440645 4.267568 6.584328 2.505092 3.060402 4.364083 4.974601 1.757182 0.000000 8.782765 5.156484 5.701154 5.465845 4.956062 4.221094 2.779612 5.235408 2.160436 5.085159 1.096659 4.477916 5.976044 5.433979 2.162809 7.003685 6.541572 5.005761 7.234945 5.827680 3.167295 2.527353 5.498119 6.183714 2.501480 3.062027 0.000000 8.045464 6.324558 6.954004 7.015532 5.456760 4.733954 3.479384 6.034831 2.147691 5.111481 1.095282 4.998652 5.766167 5.345537 2.154554 6.534346 6.162426 6.370894 6.697796 7.302621 3.839973 3.722092 6.226668 6.895895 2.415074 2.494967 1.755183 0.000000 4.862892 4.921120 5.234202 6.975106 2.770204 2.799445 4.017383 3.770073 4.129047 2.159050 5.651371 2.446443 1.082885 3.394851 6.522758 2.132818 3.869623 6.080990 3.369652 6.467229 4.678632 4.689274 4.349586 3.530059 3.781142 3.885285 6.115259 5.981374 0.000000 4.861362 4.123431 5.360497 5.767050 5.281488 2.724542 2.832924 3.013977 3.512907 2.162313 4.466533 4.144829 3.393581 1.082988 4.218911 3.869258 2.130308 4.464222 3.370389 6.149396 2.216385 3.775158 2.362110 3.644731 4.321558 3.095623 5.125788 5.231085 4.304038 0.000000 8.856803 6.617815 7.504011 6.861489 7.092112 5.639962 4.139810 6.511345 3.514245 6.066474 2.177913 6.375513 7.088996 5.818367 1.093965 7.789943 6.643750 6.199616 7.576207 7.582086 3.856012 4.284249 6.354630 7.540312 4.314981 3.775843 2.522962 2.467262 7.554461 5.259561 0.000000 7.119967 6.175788 7.209888 6.950148 6.520070 4.735999 3.478560 5.697956 2.804783 4.770729 2.176731 5.665632 5.749308 4.320186 1.095298 6.267091 4.976739 6.011918 5.912850 7.568728 3.077020 4.063049 5.429958 6.642292 3.774618 2.582651 3.077443 2.535631 6.374730 3.852683 1.768993 0.000000 8.049819 5.059716 6.085780 5.428911 6.185748 4.330608 2.876854 4.950804 2.886433 4.858894 2.188785 5.302209 6.070125 4.550565 1.093623 6.865621 5.554430 4.609175 6.627161 6.213535 2.298829 3.077171 4.689676 6.008625 3.889203 3.217207 2.513916 3.077223 6.603919 3.831726 1.763859 1.767575 0.000000 2.873704 6.917573 7.441168 9.053998 5.211378 4.726481 5.778733 5.554099 5.654088 3.408474 7.070917 4.819237 2.154213 3.868842 7.662629 1.082389 3.404582 7.993962 2.152793 8.689572 6.144657 6.678534 5.752853 5.252449 5.511393 4.966622 7.798063 7.235977 2.453841 4.951637 8.676600 7.173928 7.847517 0.000000 2.872344 6.374080 7.528956 8.159672 6.881201 4.682241 5.029449 5.070525 5.223346 3.410475 6.168465 5.865394 3.869364 2.151654 5.833122 3.403469 1.082413 6.845312 2.154900 8.454593 4.561243 6.072750 4.444947 5.328159 5.896348 4.379635 7.051522 6.632545 4.952016 2.453021 6.778282 5.072586 5.719085 4.298584 0.000000 8.698838 2.130984 3.237188 2.153193 5.529550 3.663930 3.293719 2.834707 4.721618 4.729181 5.111198 4.624200 6.031606 4.735992 4.952753 7.097345 6.022484 1.078367 7.075714 3.156847 2.797459 2.970970 2.555900 3.735859 5.368081 5.266929 4.925164 6.202591 6.395727 3.987641 5.676775 5.445599 3.999728 8.087539 6.357768 0.000000 11.105857 3.134683 2.099498 2.153909 5.027722 5.225674 5.385213 4.485287 6.585914 6.675463 7.118605 4.952049 7.447816 7.464575 7.738201 8.786676 8.797163 3.140688 9.372373 1.078801 5.762103 4.533118 5.171454 4.714372 6.532958 7.454781 6.482015 8.003397 7.175318 7.203284 8.368168 8.476634 7.104356 9.472324 9.492091 4.169831 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4658619 0.1685625 0.1481975 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.89D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30977695667 -1261.30977695679 -0.000000000125 -1261.30977696 2 1.256648340839e+03 -6.156898893709e+03 2.036689627016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT1145.500S Tue Jul 27 16:16:25 2021 GINC-DEPAZ24 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.309777 RMSD=6.080e-09 Dipole=0.1720989,1.5947331,-2.2319777 Quadrupole=10.1195618,-15.5797482,5.4601864,3.7094225,0.344621,2.0040439 PG=C01 [X(C15H17Cl1N4)] 0 -2.0389041293 5.0854472219 0.1933703311 0 -0.5676146585 -2.8667711996 -0.7647889453 0 -0.7552183532 -3.8492959102 0.1602244467 0 0.3821411816 -4.6468672672 -1.6249040488 0 0.1734432282 -1.6033984041 2.7335695156 0 0.035950144 -0.6405020839 0.2969537391 0 1.4681041811 -0.7364255114 -0.3101224848 0 -0.9809389125 -1.4925091657 -0.5340298391 0 2.5032603752 0.162028129 0.3712951932 0 -0.4922714575 0.8045118608 0.3087723969 0 3.9180932647 -0.0232047796 -0.1942632613 0 0.0953948366 -1.1746033701 1.6642204973 0 -0.994712144 1.4107284824 1.4609234194 0 -0.480497788 1.5372958194 -0.8842740327 0 4.0606544172 0.3975920171 -1.6601881037 0 -1.4706881837 2.7216228223 1.4354703036 0 -0.9524769253 2.844871428 -0.9283340092 0 0.1165887261 -3.361433172 -1.8119904659 0 -1.441879256 3.4234828179 0.2384438726 0 -0.1718159944 -4.8914798354 -0.4040047027 0 1.3834033219 -0.4955977845 -1.3716430239 0 1.7967377778 -1.7774497183 -0.2485095084 0 -1.0908172737 -1.02636525 -1.5112398648 0 -1.9507118266 -1.5023101817 -0.0390325915 0 2.5172549309 -0.0544782938 1.4452333 0 2.2074135275 1.2112409938 0.2664027299 0 4.2178692476 -1.0720169173 -0.0811773081 0 4.612445957 0.5644353186 0.4158155374 0 -1.0214687466 0.8735948985 2.4008232186 0 -0.0975272792 1.0976259583 -1.796900594 0 5.1007964928 0.3211064769 -1.9903612423 0 3.7402992004 1.4356214671 -1.7999951362 0 3.4584273232 -0.2286875604 -2.3243482184 0 -1.8545143539 3.1808312578 2.3373413912 0 -0.9351199627 3.4024617391 -1.8559167715 0 0.3838240708 -2.7636422129 -2.6687907911 0 -0.15084786 -5.8580985481 0.0745565731 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF101/op #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 myclobutanil CONF101 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 35 14 14 14 14 12 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 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 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1602.2839659559 37 37 37 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 -0.0412298120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.143742 0.000000 9.026549 1.362424 0.000000 10.192425 2.193303 2.261944 0.000000 7.489175 3.792597 3.539572 5.320014 0.000000 6.091161 2.539264 3.307718 4.456944 2.623580 0.000000 6.815190 2.981484 3.854134 4.266090 3.419335 1.558463 0.000000 6.702083 1.453507 2.467262 3.605270 3.467290 1.565411 2.572860 0.000000 6.700968 4.460335 5.172326 5.622227 3.758340 2.595612 1.530718 3.961913 0.000000 4.553218 3.825772 4.663597 5.849892 3.481501 1.538578 2.569162 2.495079 3.064295 0.000000 7.857124 5.341624 6.050163 5.993992 5.009154 3.961488 2.554321 5.125896 1.534901 4.515471 0.000000 6.775461 3.033661 3.184262 4.791365 1.154757 1.469087 2.444251 2.468170 3.042377 2.469714 4.403715 0.000000 4.024995 4.840786 5.423747 6.936319 3.474072 2.573837 3.716495 3.522615 3.870705 1.395492 5.378798 2.813113 0.000000 4.022353 4.406549 5.493798 6.287810 4.835327 2.530775 3.049018 3.090765 3.517190 1.400168 4.717932 3.765750 2.404243 0.000000 7.913045 5.733994 6.674023 6.243338 6.198345 4.594158 3.135281 5.500762 2.570582 4.977100 1.531773 5.408029 6.026982 4.745844 0.000000 2.730082 6.073453 6.731651 8.191063 4.805626 3.856172 4.862272 4.677360 4.845231 2.429416 6.263312 4.205416 1.394864 2.786453 6.751294 0.000000 2.731067 5.726930 6.784965 7.641503 5.870634 3.824415 4.366587 4.355359 4.563859 2.430080 5.699752 4.896484 2.786952 1.390849 5.626391 2.423077 0.000000 8.945245 1.345160 2.210812 1.325843 4.874016 3.443489 3.312532 2.516074 4.783066 4.714175 5.311520 4.106911 5.892409 5.021426 5.450593 7.075947 6.359400 0.000000 1.766521 6.429472 7.305541 8.481136 5.839902 4.324740 5.106248 4.997615 5.120436 2.786702 6.387190 5.053558 2.396997 2.396341 6.560388 1.387916 1.391286 7.257285 0.000000 10.167691 2.094342 1.320932 1.362828 4.557966 4.313389 4.467956 3.496368 5.770188 5.749353 6.361718 4.261939 6.623665 6.454076 6.889563 7.939148 7.793297 2.099201 8.435900 0.000000 6.731235 3.130049 4.262348 4.277815 4.420859 2.149614 1.091787 2.699174 2.173565 2.834120 2.834437 3.366969 4.160883 2.800770 2.837027 5.135780 4.100194 3.164133 5.092523 4.762227 0.000000 7.874437 2.653927 3.312415 3.482686 3.399732 2.165768 1.093402 2.806813 2.155204 3.495233 2.753265 2.629929 4.569336 4.071552 3.442232 5.809777 5.420904 2.788616 6.146175 3.687352 1.753687 0.000000 6.415514 2.053783 3.297781 3.910315 4.466512 2.165193 2.841624 1.088257 4.227719 2.650059 5.275409 3.393026 3.844791 2.708862 5.346728 4.782763 3.917319 2.645907 4.794349 4.124275 2.534358 3.239844 0.000000 6.592445 2.073990 2.641448 4.224385 3.494220 2.191444 3.514025 1.088842 4.772448 2.751262 6.054314 2.682353 3.413151 3.480685 6.509554 4.499577 4.548111 3.297491 4.959772 3.845016 3.729027 3.763371 1.770123 0.000000 6.981732 4.723305 5.173101 5.922372 3.090698 2.796219 2.155700 4.268814 1.095634 3.329663 2.156681 2.677320 3.805390 4.116658 3.497155 4.859066 5.106769 5.225768 5.406228 5.835012 3.068387 2.521218 4.764817 4.925646 0.000000 5.748567 5.039278 5.864938 6.420755 4.259829 2.853969 2.161565 4.256354 1.095160 2.730480 2.159281 3.479479 3.423490 2.941978 2.794330 4.144443 3.752473 5.440645 4.267568 6.584328 2.505092 3.060402 4.364083 4.974601 1.757182 0.000000 8.782765 5.156484 5.701154 5.465845 4.956062 4.221094 2.779612 5.235408 2.160436 5.085159 1.096659 4.477916 5.976044 5.433979 2.162809 7.003685 6.541572 5.005761 7.234945 5.827680 3.167295 2.527353 5.498119 6.183714 2.501480 3.062027 0.000000 8.045464 6.324558 6.954004 7.015532 5.456760 4.733954 3.479384 6.034831 2.147691 5.111481 1.095282 4.998652 5.766167 5.345537 2.154554 6.534346 6.162426 6.370894 6.697796 7.302621 3.839973 3.722092 6.226668 6.895895 2.415074 2.494967 1.755183 0.000000 4.862892 4.921120 5.234202 6.975106 2.770204 2.799445 4.017383 3.770073 4.129047 2.159050 5.651371 2.446443 1.082885 3.394851 6.522758 2.132818 3.869623 6.080990 3.369652 6.467229 4.678632 4.689274 4.349586 3.530059 3.781142 3.885285 6.115259 5.981374 0.000000 4.861362 4.123431 5.360497 5.767050 5.281488 2.724542 2.832924 3.013977 3.512907 2.162313 4.466533 4.144829 3.393581 1.082988 4.218911 3.869258 2.130308 4.464222 3.370389 6.149396 2.216385 3.775158 2.362110 3.644731 4.321558 3.095623 5.125788 5.231085 4.304038 0.000000 8.856803 6.617815 7.504011 6.861489 7.092112 5.639962 4.139810 6.511345 3.514245 6.066474 2.177913 6.375513 7.088996 5.818367 1.093965 7.789943 6.643750 6.199616 7.576207 7.582086 3.856012 4.284249 6.354630 7.540312 4.314981 3.775843 2.522962 2.467262 7.554461 5.259561 0.000000 7.119967 6.175788 7.209888 6.950148 6.520070 4.735999 3.478560 5.697956 2.804783 4.770729 2.176731 5.665632 5.749308 4.320186 1.095298 6.267091 4.976739 6.011918 5.912850 7.568728 3.077020 4.063049 5.429958 6.642292 3.774618 2.582651 3.077443 2.535631 6.374730 3.852683 1.768993 0.000000 8.049819 5.059716 6.085780 5.428911 6.185748 4.330608 2.876854 4.950804 2.886433 4.858894 2.188785 5.302209 6.070125 4.550565 1.093623 6.865621 5.554430 4.609175 6.627161 6.213535 2.298829 3.077171 4.689676 6.008625 3.889203 3.217207 2.513916 3.077223 6.603919 3.831726 1.763859 1.767575 0.000000 2.873704 6.917573 7.441168 9.053998 5.211378 4.726481 5.778733 5.554099 5.654088 3.408474 7.070917 4.819237 2.154213 3.868842 7.662629 1.082389 3.404582 7.993962 2.152793 8.689572 6.144657 6.678534 5.752853 5.252449 5.511393 4.966622 7.798063 7.235977 2.453841 4.951637 8.676600 7.173928 7.847517 0.000000 2.872344 6.374080 7.528956 8.159672 6.881201 4.682241 5.029449 5.070525 5.223346 3.410475 6.168465 5.865394 3.869364 2.151654 5.833122 3.403469 1.082413 6.845312 2.154900 8.454593 4.561243 6.072750 4.444947 5.328159 5.896348 4.379635 7.051522 6.632545 4.952016 2.453021 6.778282 5.072586 5.719085 4.298584 0.000000 8.698838 2.130984 3.237188 2.153193 5.529550 3.663930 3.293719 2.834707 4.721618 4.729181 5.111198 4.624200 6.031606 4.735992 4.952753 7.097345 6.022484 1.078367 7.075714 3.156847 2.797459 2.970970 2.555900 3.735859 5.368081 5.266929 4.925164 6.202591 6.395727 3.987641 5.676775 5.445599 3.999728 8.087539 6.357768 0.000000 11.105857 3.134683 2.099498 2.153909 5.027722 5.225674 5.385213 4.485287 6.585914 6.675463 7.118605 4.952049 7.447816 7.464575 7.738201 8.786676 8.797163 3.140688 9.372373 1.078801 5.762103 4.533118 5.171454 4.714372 6.532958 7.454781 6.482015 8.003397 7.175318 7.203284 8.368168 8.476634 7.104356 9.472324 9.492091 4.169831 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4658619 0.1685625 0.1481975 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= 550 RedAO= T EigKep= 1.12D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.89D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30977695667 -1261.30977695684 -0.000000000171 -1261.30977696 2 1.256648340839e+03 -6.156898893709e+03 2.036689627016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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 5.1288 241.74 0.0038 0.000 75 77 0.34826 75 78 0.18217 76 77 -0.31497 76 78 0.48663 -1261.12129867 2 Singlet-A 5.5652 222.78 0.2878 0.000 75 77 0.15916 75 78 -0.17856 76 77 0.57498 76 78 0.32035 3 Singlet-A 6.0314 205.56 0.0047 0.000 76 79 0.39189 76 80 -0.36571 76 81 0.40150 76 84 -0.10760 4 Singlet-A 6.0624 204.51 0.0132 0.000 75 78 -0.15733 76 79 0.54467 76 80 0.22933 76 81 -0.29852 76 82 0.11772 5 Singlet-A 6.1440 201.80 0.0472 0.000 74 77 0.67191 75 78 0.14192 6 Singlet-A 6.2223 199.26 0.1764 0.000 74 78 0.43612 75 77 -0.39646 75 78 -0.14119 76 78 0.28817 7 Singlet-A 6.3005 196.79 0.0204 0.000 72 79 0.13050 73 77 -0.32553 73 78 -0.10996 73 79 0.50486 74 78 -0.20735 75 77 -0.14503 8 Singlet-A 6.3211 196.14 0.0171 0.000 74 78 -0.12045 76 80 0.47091 76 81 0.42139 76 82 -0.16103 76 83 0.16180 9 Singlet-A 6.3332 195.77 0.0894 0.000 73 77 -0.14524 73 79 0.22429 74 78 0.49018 75 77 0.28071 75 78 0.10953 75 79 -0.12151 76 78 -0.16619 76 82 -0.12836 10 Singlet-A 6.4258 192.95 0.0935 0.000 75 77 0.14246 75 78 -0.12081 75 79 -0.12381 76 81 0.18302 76 82 0.58439 76 83 -0.18721 PT33022S Tue Jul 27 16:50:57 2021 GINC-DEPAZ24 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.309777 RMSD=6.065e-09 PG=C01 [X(C15H17Cl1N4)] 0 -2.0389041293 5.0854472219 0.1933703311 0 -0.5676146585 -2.8667711996 -0.7647889453 0 -0.7552183532 -3.8492959102 0.1602244467 0 0.3821411816 -4.6468672672 -1.6249040488 0 0.1734432282 -1.6033984041 2.7335695156 0 0.035950144 -0.6405020839 0.2969537391 0 1.4681041811 -0.7364255114 -0.3101224848 0 -0.9809389125 -1.4925091657 -0.5340298391 0 2.5032603752 0.162028129 0.3712951932 0 -0.4922714575 0.8045118608 0.3087723969 0 3.9180932647 -0.0232047796 -0.1942632613 0 0.0953948366 -1.1746033701 1.6642204973 0 -0.994712144 1.4107284824 1.4609234194 0 -0.480497788 1.5372958194 -0.8842740327 0 4.0606544172 0.3975920171 -1.6601881037 0 -1.4706881837 2.7216228223 1.4354703036 0 -0.9524769253 2.844871428 -0.9283340092 0 0.1165887261 -3.361433172 -1.8119904659 0 -1.441879256 3.4234828179 0.2384438726 0 -0.1718159944 -4.8914798354 -0.4040047027 0 1.3834033219 -0.4955977845 -1.3716430239 0 1.7967377778 -1.7774497183 -0.2485095084 0 -1.0908172737 -1.02636525 -1.5112398648 0 -1.9507118266 -1.5023101817 -0.0390325915 0 2.5172549309 -0.0544782938 1.4452333 0 2.2074135275 1.2112409938 0.2664027299 0 4.2178692476 -1.0720169173 -0.0811773081 0 4.612445957 0.5644353186 0.4158155374 0 -1.0214687466 0.8735948985 2.4008232186 0 -0.0975272792 1.0976259583 -1.796900594 0 5.1007964928 0.3211064769 -1.9903612423 0 3.7402992004 1.4356214671 -1.7999951362 0 3.4584273232 -0.2286875604 -2.3243482184 0 -1.8545143539 3.1808312578 2.3373413912 0 -0.9351199627 3.4024617391 -1.8559167715 0 0.3838240708 -2.7636422129 -2.6687907911 0 -0.15084786 -5.8580985481 0.0745565731 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF101/op #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 myclobutanil CONF101 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 35 14 14 14 14 12 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 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 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1602.2839659559 37 37 37 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 -0.0412298120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.143742 0.000000 9.026549 1.362424 0.000000 10.192425 2.193303 2.261944 0.000000 7.489175 3.792597 3.539572 5.320014 0.000000 6.091161 2.539264 3.307718 4.456944 2.623580 0.000000 6.815190 2.981484 3.854134 4.266090 3.419335 1.558463 0.000000 6.702083 1.453507 2.467262 3.605270 3.467290 1.565411 2.572860 0.000000 6.700968 4.460335 5.172326 5.622227 3.758340 2.595612 1.530718 3.961913 0.000000 4.553218 3.825772 4.663597 5.849892 3.481501 1.538578 2.569162 2.495079 3.064295 0.000000 7.857124 5.341624 6.050163 5.993992 5.009154 3.961488 2.554321 5.125896 1.534901 4.515471 0.000000 6.775461 3.033661 3.184262 4.791365 1.154757 1.469087 2.444251 2.468170 3.042377 2.469714 4.403715 0.000000 4.024995 4.840786 5.423747 6.936319 3.474072 2.573837 3.716495 3.522615 3.870705 1.395492 5.378798 2.813113 0.000000 4.022353 4.406549 5.493798 6.287810 4.835327 2.530775 3.049018 3.090765 3.517190 1.400168 4.717932 3.765750 2.404243 0.000000 7.913045 5.733994 6.674023 6.243338 6.198345 4.594158 3.135281 5.500762 2.570582 4.977100 1.531773 5.408029 6.026982 4.745844 0.000000 2.730082 6.073453 6.731651 8.191063 4.805626 3.856172 4.862272 4.677360 4.845231 2.429416 6.263312 4.205416 1.394864 2.786453 6.751294 0.000000 2.731067 5.726930 6.784965 7.641503 5.870634 3.824415 4.366587 4.355359 4.563859 2.430080 5.699752 4.896484 2.786952 1.390849 5.626391 2.423077 0.000000 8.945245 1.345160 2.210812 1.325843 4.874016 3.443489 3.312532 2.516074 4.783066 4.714175 5.311520 4.106911 5.892409 5.021426 5.450593 7.075947 6.359400 0.000000 1.766521 6.429472 7.305541 8.481136 5.839902 4.324740 5.106248 4.997615 5.120436 2.786702 6.387190 5.053558 2.396997 2.396341 6.560388 1.387916 1.391286 7.257285 0.000000 10.167691 2.094342 1.320932 1.362828 4.557966 4.313389 4.467956 3.496368 5.770188 5.749353 6.361718 4.261939 6.623665 6.454076 6.889563 7.939148 7.793297 2.099201 8.435900 0.000000 6.731235 3.130049 4.262348 4.277815 4.420859 2.149614 1.091787 2.699174 2.173565 2.834120 2.834437 3.366969 4.160883 2.800770 2.837027 5.135780 4.100194 3.164133 5.092523 4.762227 0.000000 7.874437 2.653927 3.312415 3.482686 3.399732 2.165768 1.093402 2.806813 2.155204 3.495233 2.753265 2.629929 4.569336 4.071552 3.442232 5.809777 5.420904 2.788616 6.146175 3.687352 1.753687 0.000000 6.415514 2.053783 3.297781 3.910315 4.466512 2.165193 2.841624 1.088257 4.227719 2.650059 5.275409 3.393026 3.844791 2.708862 5.346728 4.782763 3.917319 2.645907 4.794349 4.124275 2.534358 3.239844 0.000000 6.592445 2.073990 2.641448 4.224385 3.494220 2.191444 3.514025 1.088842 4.772448 2.751262 6.054314 2.682353 3.413151 3.480685 6.509554 4.499577 4.548111 3.297491 4.959772 3.845016 3.729027 3.763371 1.770123 0.000000 6.981732 4.723305 5.173101 5.922372 3.090698 2.796219 2.155700 4.268814 1.095634 3.329663 2.156681 2.677320 3.805390 4.116658 3.497155 4.859066 5.106769 5.225768 5.406228 5.835012 3.068387 2.521218 4.764817 4.925646 0.000000 5.748567 5.039278 5.864938 6.420755 4.259829 2.853969 2.161565 4.256354 1.095160 2.730480 2.159281 3.479479 3.423490 2.941978 2.794330 4.144443 3.752473 5.440645 4.267568 6.584328 2.505092 3.060402 4.364083 4.974601 1.757182 0.000000 8.782765 5.156484 5.701154 5.465845 4.956062 4.221094 2.779612 5.235408 2.160436 5.085159 1.096659 4.477916 5.976044 5.433979 2.162809 7.003685 6.541572 5.005761 7.234945 5.827680 3.167295 2.527353 5.498119 6.183714 2.501480 3.062027 0.000000 8.045464 6.324558 6.954004 7.015532 5.456760 4.733954 3.479384 6.034831 2.147691 5.111481 1.095282 4.998652 5.766167 5.345537 2.154554 6.534346 6.162426 6.370894 6.697796 7.302621 3.839973 3.722092 6.226668 6.895895 2.415074 2.494967 1.755183 0.000000 4.862892 4.921120 5.234202 6.975106 2.770204 2.799445 4.017383 3.770073 4.129047 2.159050 5.651371 2.446443 1.082885 3.394851 6.522758 2.132818 3.869623 6.080990 3.369652 6.467229 4.678632 4.689274 4.349586 3.530059 3.781142 3.885285 6.115259 5.981374 0.000000 4.861362 4.123431 5.360497 5.767050 5.281488 2.724542 2.832924 3.013977 3.512907 2.162313 4.466533 4.144829 3.393581 1.082988 4.218911 3.869258 2.130308 4.464222 3.370389 6.149396 2.216385 3.775158 2.362110 3.644731 4.321558 3.095623 5.125788 5.231085 4.304038 0.000000 8.856803 6.617815 7.504011 6.861489 7.092112 5.639962 4.139810 6.511345 3.514245 6.066474 2.177913 6.375513 7.088996 5.818367 1.093965 7.789943 6.643750 6.199616 7.576207 7.582086 3.856012 4.284249 6.354630 7.540312 4.314981 3.775843 2.522962 2.467262 7.554461 5.259561 0.000000 7.119967 6.175788 7.209888 6.950148 6.520070 4.735999 3.478560 5.697956 2.804783 4.770729 2.176731 5.665632 5.749308 4.320186 1.095298 6.267091 4.976739 6.011918 5.912850 7.568728 3.077020 4.063049 5.429958 6.642292 3.774618 2.582651 3.077443 2.535631 6.374730 3.852683 1.768993 0.000000 8.049819 5.059716 6.085780 5.428911 6.185748 4.330608 2.876854 4.950804 2.886433 4.858894 2.188785 5.302209 6.070125 4.550565 1.093623 6.865621 5.554430 4.609175 6.627161 6.213535 2.298829 3.077171 4.689676 6.008625 3.889203 3.217207 2.513916 3.077223 6.603919 3.831726 1.763859 1.767575 0.000000 2.873704 6.917573 7.441168 9.053998 5.211378 4.726481 5.778733 5.554099 5.654088 3.408474 7.070917 4.819237 2.154213 3.868842 7.662629 1.082389 3.404582 7.993962 2.152793 8.689572 6.144657 6.678534 5.752853 5.252449 5.511393 4.966622 7.798063 7.235977 2.453841 4.951637 8.676600 7.173928 7.847517 0.000000 2.872344 6.374080 7.528956 8.159672 6.881201 4.682241 5.029449 5.070525 5.223346 3.410475 6.168465 5.865394 3.869364 2.151654 5.833122 3.403469 1.082413 6.845312 2.154900 8.454593 4.561243 6.072750 4.444947 5.328159 5.896348 4.379635 7.051522 6.632545 4.952016 2.453021 6.778282 5.072586 5.719085 4.298584 0.000000 8.698838 2.130984 3.237188 2.153193 5.529550 3.663930 3.293719 2.834707 4.721618 4.729181 5.111198 4.624200 6.031606 4.735992 4.952753 7.097345 6.022484 1.078367 7.075714 3.156847 2.797459 2.970970 2.555900 3.735859 5.368081 5.266929 4.925164 6.202591 6.395727 3.987641 5.676775 5.445599 3.999728 8.087539 6.357768 0.000000 11.105857 3.134683 2.099498 2.153909 5.027722 5.225674 5.385213 4.485287 6.585914 6.675463 7.118605 4.952049 7.447816 7.464575 7.738201 8.786676 8.797163 3.140688 9.372373 1.078801 5.762103 4.533118 5.171454 4.714372 6.532958 7.454781 6.482015 8.003397 7.175318 7.203284 8.368168 8.476634 7.104356 9.472324 9.492091 4.169831 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4658619 0.1685625 0.1481975 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= 941 RedAO= T EigKep= 1.02D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 7.33D-07 NBFU= 938 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= 1043 1043 1043 1043 1043 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31435489763 -1261.36743862196 -0.053083724330 -1261.36742442050 0.000014201456 -1261.36769885260 -0.000274432103 -1261.36773181803 -0.000032965429 -1261.36773541936 -0.000003601330 -1261.36773607306 -0.000000653695 -1261.36773611845 -0.000000045390 -1261.36773612541 -0.000000006964 -1261.36773612572 -0.000000000308 -1261.36773612564 0.000000000086 -1261.36773612586 -0.000000000223 -1261.36773613 12 1.256393457090e+03 -6.156989829130e+03 2.036977487016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT29098.500S Tue Jul 27 17:21:20 2021 GINC-DEPAZ24 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF101water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3677361 RMSD=4.898e-09 Dipole=0.1681178,1.5750096,-2.2348987 Quadrupole=10.1739536,-15.4619677,5.2880141,3.7600029,0.3803551,2.1370749 PG=C01 [X(C15H17Cl1N4)] 0 -2.0389041293 5.0854472219 0.1933703311 0 -0.5676146585 -2.8667711996 -0.7647889453 0 -0.7552183532 -3.8492959102 0.1602244467 0 0.3821411816 -4.6468672672 -1.6249040488 0 0.1734432282 -1.6033984041 2.7335695156 0 0.035950144 -0.6405020839 0.2969537391 0 1.4681041811 -0.7364255114 -0.3101224848 0 -0.9809389125 -1.4925091657 -0.5340298391 0 2.5032603752 0.162028129 0.3712951932 0 -0.4922714575 0.8045118608 0.3087723969 0 3.9180932647 -0.0232047796 -0.1942632613 0 0.0953948366 -1.1746033701 1.6642204973 0 -0.994712144 1.4107284824 1.4609234194 0 -0.480497788 1.5372958194 -0.8842740327 0 4.0606544172 0.3975920171 -1.6601881037 0 -1.4706881837 2.7216228223 1.4354703036 0 -0.9524769253 2.844871428 -0.9283340092 0 0.1165887261 -3.361433172 -1.8119904659 0 -1.441879256 3.4234828179 0.2384438726 0 -0.1718159944 -4.8914798354 -0.4040047027 0 1.3834033219 -0.4955977845 -1.3716430239 0 1.7967377778 -1.7774497183 -0.2485095084 0 -1.0908172737 -1.02636525 -1.5112398648 0 -1.9507118266 -1.5023101817 -0.0390325915 0 2.5172549309 -0.0544782938 1.4452333 0 2.2074135275 1.2112409938 0.2664027299 0 4.2178692476 -1.0720169173 -0.0811773081 0 4.612445957 0.5644353186 0.4158155374 0 -1.0214687466 0.8735948985 2.4008232186 0 -0.0975272792 1.0976259583 -1.796900594 0 5.1007964928 0.3211064769 -1.9903612423 0 3.7402992004 1.4356214671 -1.7999951362 0 3.4584273232 -0.2286875604 -2.3243482184 0 -1.8545143539 3.1808312578 2.3373413912 0 -0.9351199627 3.4024617391 -1.8559167715 0 0.3838240708 -2.7636422129 -2.6687907911 0 -0.15084786 -5.8580985481 0.0745565731