Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization etaconazole_RS CONF141 octanol EM64L-G16RevC.01 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615422/Gau-13123.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615422/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF141/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF141 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7312 1.7275 1.3907 1.4261 1.4003 1.4178 1.3337 1.4362 1.3351 1.3081 1.3104 1.348 1.5336 1.5296 1.5198 1.5149 1.0985 1.094 1.0909 1.0899 1.0883 1.3939 1.3919 1.5212 1.0932 1.0932 1.0905 1.0895 1.0905 1.3875 1.3842 1.0812 1.3833 1.0811 1.3834 1.0811 1.0788 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.0402 109.241 122.2315 109.9134 127.7468 102.5638 102.484 106.7005 108.1333 111.1837 111.3471 110.5964 108.854 101.0577 110.8549 109.3623 117.4546 109.3849 108.398 103.5298 109.8212 109.8023 112.7725 112.3046 108.51 112.1931 108.1251 108.9837 109.2889 110.599 107.5096 123.5827 119.1942 117.1769 116.1759 106.9719 107.9622 109.8765 109.6907 105.6168 112.4725 112.2159 109.9398 107.683 106.9221 107.3351 121.9943 116.2445 121.7508 122.2782 119.3797 118.3421 119.0941 120.198 120.7076 118.7798 120.1991 121.0208 110.0891 122.9625 126.9452 119.201 119.888 120.9093 114.9473 121.8212 123.2298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -28.3595 -148.2383 92.3153 35.489 160.7393 -79.7973 8.0353 125.8186 -113.0146 13.7407 -106.9182 133.8427 -176.8534 -0.366 79.8837 -159.524 -42.9477 -95.9386 24.6537 141.23 0.5169 179.9093 176.7588 -3.8487 0.1076 -179.4277 -0.4133 -179.7755 0.1892 179.7172 54.4467 -65.47 176.3612 -62.4676 177.6157 59.4469 175.353 55.4363 -62.7325 -164.8238 17.7187 -46.4721 136.0703 76.1606 -101.297 -29.4311 89.2063 -147.8124 -150.1156 -31.4782 91.5031 85.8384 -155.5242 -32.5429 -60.3218 176.5774 63.3226 55.0966 -68.0042 178.741 179.6378 56.5371 -56.7178 0.1517 -178.6334 177.6568 -1.1283 178.77 -1.2448 1.1508 -178.864 -64.9357 56.6661 176.0424 56.6364 178.2382 -62.3855 172.3208 -66.0774 53.2989 -178.4503 1.3434 0.401 -179.8054 -0.4375 179.7551 179.5772 -0.2303 179.8872 0.3625 0.0946 -179.43 -179.8675 -0.346 -0.0617 179.4598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2025.9763030201 36 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= 568 RedAO= T EigKep= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.24D-07 NBFU= 565 Berny optimization. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00220 0.00306 0.00369 0.00566 0.00969 0.01505 0.01585 0.01802 0.02202 0.02256 0.02272 0.02282 0.02303 0.02305 0.02325 0.02631 0.02646 0.03286 0.03504 0.04075 0.04294 0.04399 0.04509 0.04916 0.05178 0.05457 0.05597 0.05686 0.05703 0.06194 0.07272 0.08602 0.08916 0.09306 0.09876 0.10085 0.11216 0.11702 0.12511 0.12881 0.15271 0.15580 0.15899 0.15997 0.16001 0.16002 0.16014 0.16015 0.16095 0.16234 0.18434 0.20881 0.21653 0.22188 0.22436 0.23263 0.24363 0.24668 0.24837 0.25002 0.25614 0.27003 0.28063 0.29287 0.30329 0.30632 0.32147 0.32585 0.33605 0.33906 0.34371 0.34461 0.34497 0.34712 0.34776 0.34804 0.34911 0.35219 0.35636 0.35860 0.35887 0.36075 0.36158 0.36174 0.38451 0.39351 0.40075 0.40885 0.42808 0.44072 0.45691 0.46718 0.47975 0.48462 0.49074 0.51121 0.53393 0.56281 0.60355 0.61931 0.67060 -6.42106316e-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 D94 D95 D96 3.33568 3.32919 2.66632 2.73944 2.69751 2.72188 2.57073 2.74135 2.54268 2.49651 2.50311 2.57457 2.91243 2.90876 2.87520 2.87354 2.07285 2.06577 2.06072 2.06029 2.05483 2.64775 2.64244 2.89102 2.07105 2.06911 2.06477 2.06242 2.06678 2.63270 2.62744 2.04448 2.62384 2.04394 2.62382 2.04536 2.03767 2.03998 1.87013 1.89577 2.12991 1.91171 2.24080 1.79275 1.79550 1.85896 1.87570 1.94249 1.94706 1.91843 1.92031 1.75803 1.93083 1.88962 2.05876 1.90485 1.91146 1.79896 1.91227 1.89141 1.96449 1.97261 1.91881 1.96324 1.88881 1.89078 1.89256 1.92546 1.90190 2.16807 2.07121 2.04375 2.01967 1.86238 1.88160 1.92533 1.91224 1.85493 1.96058 1.94096 1.91858 1.88238 1.87688 1.88153 2.13407 2.02128 2.12782 2.13538 2.06799 2.07981 2.07240 2.10120 2.10959 2.06847 2.10560 2.10911 1.92394 2.14200 2.21724 2.07601 2.08875 2.11842 2.00086 2.12685 2.15545 -0.42969 -2.51840 1.66113 0.63503 2.82599 -1.36256 0.02307 2.06486 -2.08328 0.36426 -1.73067 2.45884 -3.10541 -0.00264 1.47678 -2.71595 -0.65628 -1.61812 0.47233 2.53200 0.00372 -3.13839 3.10331 -0.03880 0.00078 -3.13376 -0.00300 3.13914 0.00136 3.13577 1.02090 -1.06738 3.13423 -1.01072 -3.09899 1.10261 3.13850 1.05023 -1.03135 -2.94712 0.21368 -0.89193 2.26887 1.25888 -1.86350 -0.59666 1.46198 -2.63445 -2.69858 -0.63994 1.54682 1.38941 -2.83514 -0.64838 -0.93311 -3.08253 1.21418 1.07662 -1.07280 -3.05928 -3.01460 1.11917 -0.86731 -0.00549 -3.13994 3.11717 -0.01728 3.13988 -0.00678 0.01614 -3.13052 -1.02934 1.08237 -3.11847 1.08659 -3.08488 -1.00253 3.12278 -1.04869 1.03365 -3.12755 0.01357 0.00734 -3.13473 -0.00500 3.13589 -3.14150 -0.00061 -3.14058 0.00462 0.00149 -3.13649 3.13945 -0.00578 -0.00143 3.13652 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00007 0.00004 0.00006 -0.00010 -0.00016 -0.00012 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00014 0.00001 -0.00027 -0.00031 -0.00030 -0.00045 -0.00049 -0.00048 -0.00004 0.00003 0.00012 0.00019 0.00002 -0.00002 0.00005 -0.00003 -0.00004 -0.00000 -0.00004 0.00000 -0.00000 -0.00006 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00011 -0.00014 -0.00011 -0.00014 -0.00008 -0.00011 0.00008 0.00010 0.00006 0.00009 0.00011 0.00007 0.00010 0.00012 0.00008 0.00019 0.00021 0.00019 0.00017 0.00019 0.00018 0.00016 0.00017 0.00016 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00017 0.00016 0.00016 0.00014 0.00013 0.00014 0.00015 0.00014 0.00015 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00004 0.00003 0.00001 0.00005 0.00004 -0.00010 -0.00010 -0.00007 0.00010 0.00009 0.00007 0.00001 0.00000 0.00003 0.00002 0.00006 0.00003 0.00003 0.00007 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00004 0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00008 -0.00009 -0.00004 -0.00012 -0.00013 -0.00008 -0.00010 -0.00010 -0.00005 0.00012 0.00009 0.00010 0.00016 0.00014 0.00014 0.00013 0.00011 0.00011 0.00003 -0.00001 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00004 0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00002 0.00003 -0.00000 -0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00012 0.00008 0.00009 -0.00009 -0.00011 -0.00008 -0.00012 -0.00012 -0.00009 0.00006 0.00005 0.00003 -0.00013 0.00002 -0.00024 -0.00029 -0.00024 -0.00041 -0.00047 -0.00041 -0.00002 0.00000 0.00013 0.00016 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00006 -0.00001 -0.00005 -0.00006 -0.00001 -0.00005 -0.00009 -0.00014 -0.00010 -0.00015 -0.00006 -0.00011 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00000 0.00000 0.00002 0.00003 0.00031 0.00030 0.00029 0.00033 0.00033 0.00032 0.00029 0.00028 0.00027 0.00001 -0.00004 0.00005 0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00017 0.00017 0.00016 0.00017 0.00016 0.00015 0.00017 0.00016 0.00016 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 3.33565 3.32916 2.66636 2.73940 2.69752 2.72184 2.57071 2.74137 2.54271 2.49654 2.50312 2.57459 2.91241 2.90877 2.87526 2.87357 2.07285 2.06577 2.06072 2.06028 2.05482 2.64776 2.64242 2.89104 2.07104 2.06911 2.06477 2.06242 2.06677 2.63269 2.62744 2.04448 2.62384 2.04395 2.62383 2.04536 2.03767 2.03998 1.87013 1.89577 2.12992 1.91172 2.24078 1.79275 1.79551 1.85898 1.87568 1.94246 1.94710 1.91840 1.92033 1.75805 1.93086 1.88961 2.05872 1.90484 1.91147 1.79895 1.91229 1.89140 1.96449 1.97258 1.91883 1.96325 1.88878 1.89079 1.89253 1.92545 1.90196 2.16806 2.07120 2.04377 2.01967 1.86236 1.88162 1.92534 1.91221 1.85494 1.96058 1.94094 1.91858 1.88239 1.87689 1.88154 2.13409 2.02129 2.12779 2.13537 2.06798 2.07982 2.07243 2.10119 2.10957 2.06847 2.10561 2.10910 1.92393 2.14199 2.21726 2.07601 2.08876 2.11841 2.00085 2.12685 2.15546 -0.42957 -2.51832 1.66122 0.63494 2.82588 -1.36265 0.02294 2.06474 -2.08337 0.36433 -1.73061 2.45887 -3.10553 -0.00263 1.47654 -2.71625 -0.65652 -1.61853 0.47187 2.53160 0.00370 -3.13839 3.10345 -0.03864 0.00077 -3.13378 -0.00299 3.13913 0.00135 3.13578 1.02087 -1.06735 3.13421 -1.01078 -3.09900 1.10256 3.13844 1.05022 -1.03140 -2.94721 0.21355 -0.89203 2.26873 1.25883 -1.86360 -0.59666 1.46199 -2.63442 -2.69861 -0.63996 1.54681 1.38941 -2.83512 -0.64835 -0.93280 -3.08223 1.21447 1.07696 -1.07247 -3.05896 -3.01431 1.11945 -0.86704 -0.00548 -3.13998 3.11723 -0.01727 3.13992 -0.00674 0.01612 -3.13053 -1.02917 1.08253 -3.11831 1.08676 -3.08472 -1.00238 3.12295 -1.04853 1.03381 -3.12759 0.01353 0.00734 -3.13472 -0.00500 3.13590 -3.14150 -0.00060 -3.14058 0.00461 0.00149 -3.13651 3.13945 -0.00577 -0.00145 3.13652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001047 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.784056e-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 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7652 1.7617 1.411 1.4496 1.4275 1.4404 1.3604 1.4507 1.3455 1.3211 1.3246 1.3624 1.5412 1.5392 1.5215 1.5206 1.0969 1.0932 1.0905 1.0903 1.0874 1.4011 1.3983 1.5299 1.096 1.0949 1.0926 1.0914 1.0937 1.3932 1.3904 1.0819 1.3885 1.0816 1.3885 1.0824 1.0783 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.1503 108.6195 122.0349 109.533 128.3882 102.717 102.8748 106.5105 107.4698 111.2963 111.5582 109.9177 110.0258 100.7277 110.6282 108.267 117.9581 109.1401 109.5188 103.0726 109.5652 108.3699 112.5569 113.0222 109.9396 112.4855 108.2209 108.3339 108.4355 110.3206 108.9708 124.2213 118.6718 117.0983 115.7185 106.7066 107.8078 110.3132 109.5631 106.2795 112.3331 111.2087 109.9264 107.8526 107.5373 107.8037 122.2733 115.8105 121.915 122.3481 118.4871 119.1642 118.7399 120.3897 120.8704 118.5145 120.6423 120.8433 110.2339 122.7276 127.0385 118.9464 119.6768 121.3765 114.641 121.8594 123.4982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -24.6197 -144.2939 95.1758 36.3843 161.9173 -78.0692 1.3216 118.3076 -119.3632 20.8707 -99.1599 140.8812 -177.9266 -0.1515 84.6133 -155.6128 -37.6022 -92.7113 27.0626 145.0732 0.2132 -179.8165 177.8069 -2.2229 0.0448 -179.5515 -0.172 179.8593 0.0778 179.6666 58.4931 -61.1563 179.5782 -57.9099 -177.5593 63.1751 179.823 60.1736 -59.092 -168.8576 12.2432 -51.104 129.9968 72.1287 -106.7704 -34.186 83.7652 -150.9427 -154.6171 -36.666 88.6261 79.6075 -162.4413 -37.1492 -53.4632 -176.6158 69.5672 61.6859 -61.4667 -175.2836 -172.7237 64.1237 -49.6933 -0.3143 -179.9053 178.6008 -0.9903 179.9021 -0.3883 0.9246 -179.3658 -58.977 62.0151 -178.6751 62.2572 -176.7506 -57.4408 178.9221 -60.0858 59.224 -179.1953 0.7776 0.4206 -179.6065 -0.2867 179.6731 -179.9944 -0.0347 -179.9421 0.2649 0.0851 -179.7078 179.8775 -0.331 -0.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442482070 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326653 0.000000 4.514622 6.652355 0.000000 2.928803 6.709781 2.239218 0.000000 4.556227 8.107716 2.786756 2.924481 0.000000 4.697056 8.942507 3.631035 3.044588 1.333740 0.000000 6.655076 10.132357 4.134764 4.647106 2.168287 2.239629 0.000000 3.163166 6.049709 1.390691 1.400300 2.465499 3.187820 4.370249 0.000000 4.920341 7.084459 1.426143 2.308258 3.803657 4.283354 4.890565 2.265017 0.000000 4.230598 7.498002 2.274877 1.417778 3.586444 3.610844 4.782541 2.297700 1.519790 0.000000 3.469684 6.691098 2.369284 2.424093 1.436236 2.425889 3.562890 1.533600 3.547964 3.457508 0.000000 2.738056 4.521209 2.410626 2.409883 3.782617 4.566508 5.784444 1.529613 3.102665 3.335808 2.491543 0.000000 6.410500 8.325696 2.422194 3.663663 4.518610 4.954328 4.962271 3.599567 1.514890 2.593761 4.623424 4.515038 0.000000 7.012586 9.495257 3.015619 4.134580 4.151155 4.414047 3.943827 4.123298 2.577231 3.147734 4.722577 5.357687 1.521214 0.000000 1.731183 3.976806 3.714052 2.961781 4.579087 5.147204 6.706174 2.577076 4.233458 4.095193 3.235330 1.393881 5.719637 6.558961 0.000000 4.000757 3.977507 2.739744 3.575633 4.627274 5.608706 6.434790 2.520760 3.427549 4.166487 3.403850 1.391931 4.602370 5.613357 2.377540 0.000000 2.654543 2.688755 4.826874 4.298117 5.869168 6.504922 7.995245 3.852756 5.297862 5.318000 4.471627 2.429733 6.741167 7.719879 1.387521 2.760500 0.000000 4.497688 2.698083 4.114837 4.747037 5.906465 6.879183 7.764676 3.815160 4.670470 5.373094 4.596527 2.431278 5.810157 6.922744 2.768733 1.384150 2.406936 0.000000 5.838122 8.914580 3.185970 3.990476 1.335118 2.185043 1.310376 3.386161 4.220241 4.326714 2.488584 4.681791 4.523941 3.855918 5.664620 5.240735 6.889614 6.540080 0.000000 3.950813 1.727478 4.972120 5.022603 6.423161 7.250313 8.448743 4.322298 5.463662 5.845673 5.020964 2.793755 6.765139 7.862777 2.388581 2.381895 1.383307 1.383396 7.255059 0.000000 6.001037 10.079496 4.282895 4.106355 2.061327 1.308118 1.348041 4.196958 4.862049 4.336859 3.448012 5.652050 5.161315 4.250167 6.370007 6.552447 7.722756 7.874235 2.073160 8.376235 0.000000 4.915124 6.378121 2.068690 2.770860 4.673692 5.212233 5.934118 2.680403 1.098530 2.150537 4.139811 2.957003 2.133571 3.494388 3.994800 3.032969 4.843002 4.076058 5.164946 4.861907 5.898635 0.000000 4.899805 8.527865 2.802082 2.063707 3.426951 3.162432 4.189490 2.943217 2.189478 1.094024 3.732195 4.221796 2.736826 2.742636 4.983663 5.082298 6.273506 6.351947 4.026867 6.850518 3.644758 3.052937 0.000000 4.389683 7.561591 3.200220 2.061121 4.614603 4.517295 5.813078 3.120674 2.181383 1.090939 4.382417 3.823267 3.134615 3.872797 4.346396 4.630813 5.441615 5.673629 5.408882 6.008770 5.266086 2.368975 1.773371 0.000000 4.094470 6.434718 2.662392 3.349069 2.055357 3.273915 3.882570 2.154990 4.032640 4.282926 1.089866 2.676975 4.993836 5.131120 3.517069 3.191522 4.537309 4.287183 2.630849 4.846165 4.093276 4.523310 4.617068 5.219193 0.000000 2.811794 6.600602 3.315237 2.697124 2.064935 2.624900 4.183880 2.170390 4.346229 3.973735 1.088257 2.755688 5.542661 5.661697 3.006022 3.865579 4.213701 4.872059 3.266032 5.000970 3.811158 4.843403 4.259882 4.756933 1.756643 0.000000 6.870864 8.735588 3.336916 4.157223 5.432591 5.707026 5.849964 4.356949 2.111124 2.877577 5.514130 5.157298 1.093214 2.154074 6.243348 5.257072 7.206945 6.359683 5.520648 7.243297 5.917140 2.394453 3.016093 3.046459 5.967370 6.353657 0.000000 6.925926 8.152166 2.679815 4.378207 5.000206 5.652736 5.424808 4.004591 2.124005 3.495824 4.986202 4.696689 1.093196 2.151704 5.992108 4.458210 6.874625 5.570085 4.849911 6.680250 5.837522 2.410954 3.765944 4.030912 5.130843 5.974385 1.741734 0.000000 6.907540 9.939966 3.480942 3.991488 4.155539 4.078486 3.864571 4.313508 2.914759 2.931826 4.867782 5.656568 2.184359 1.090487 6.717211 6.141727 7.957598 7.470461 4.025916 8.272523 3.862964 3.884159 2.201497 3.566071 5.468605 5.676750 2.503547 3.074082 0.000000 6.829682 9.344965 2.737733 4.093599 3.404415 3.843939 3.047783 3.821694 2.850605 3.444679 4.104041 5.123875 2.180461 1.089505 6.364326 5.381106 7.547976 6.727716 2.884123 7.689881 3.597134 3.842809 3.053602 4.364809 4.394831 5.092961 3.075632 2.555714 1.760100 0.000000 8.090099 10.324382 3.972647 5.213903 5.102841 5.366235 4.573053 5.163531 3.498642 4.166574 5.731315 6.335454 2.152840 1.090490 7.574542 6.453172 8.688905 7.716775 4.615883 8.736951 5.026020 4.279665 3.741253 4.784445 6.049620 6.699851 2.502019 2.441978 1.752312 1.756189 0.000000 4.874884 4.820593 2.359315 3.854346 4.537210 5.615886 6.075245 2.697372 3.104446 4.172420 3.540056 2.140796 3.997252 4.984008 3.362972 1.081169 3.841523 2.122659 4.889322 3.354766 6.383340 2.806044 4.989301 4.752935 3.210869 4.252507 4.737253 3.662066 5.662616 4.721423 5.720407 0.000000 2.766968 2.837756 5.797539 4.982139 6.605311 7.115681 8.763520 4.721097 6.213023 6.057150 5.232921 3.405039 7.687024 8.643958 2.145484 3.841598 1.081125 3.388318 7.705300 2.147038 8.380838 5.761870 6.983630 6.078911 5.362495 4.790018 8.100381 7.882867 8.801340 8.488351 9.637459 4.922617 0.000000 5.578635 2.859008 4.715492 5.658395 6.660648 7.713475 8.382069 4.663156 5.236719 6.139531 5.419136 3.404850 6.182882 7.339328 3.849787 2.142451 3.390367 1.081113 7.138348 2.150375 8.624250 4.581001 7.104909 6.442372 4.979630 5.793787 6.715057 5.760189 8.000527 7.150823 8.025314 2.441288 4.287122 0.000000 6.276842 8.691078 3.221468 4.528965 2.124502 3.210704 2.140103 3.638324 4.397545 4.838248 2.811578 4.727099 4.601949 4.057608 5.824888 5.006362 6.927263 6.245075 1.078751 7.096045 3.131818 5.239531 4.692473 5.926433 2.534878 3.698816 5.669452 4.679657 4.487765 3.010149 4.698893 4.507809 7.812977 6.707292 0.000000 6.652443 11.004794 5.202750 4.790520 3.101511 2.089064 2.139151 5.101381 5.598380 4.901899 4.436712 6.565332 5.799971 4.770037 7.200154 7.528182 8.570831 8.849831 3.114705 9.299866 1.079095 6.646361 4.056795 5.713975 5.141454 4.681956 6.432298 6.563309 4.182930 4.260528 5.452356 7.382296 9.169325 9.625745 4.144796 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4976462 0.1551154 0.1395647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384197 0.000000 4.601190 6.701520 0.000000 3.049716 6.752044 2.274468 0.000000 4.514468 8.227166 2.840899 2.921559 0.000000 4.616920 9.029860 3.787473 3.102406 1.360369 0.000000 6.615483 10.305432 4.221158 4.621765 2.190387 2.258825 0.000000 3.216835 6.101296 1.410956 1.427460 2.487933 3.267459 4.413694 0.000000 5.081971 7.178852 1.449648 2.319684 3.803709 4.393651 4.873478 2.301861 0.000000 4.436732 7.631467 2.288566 1.440358 3.486434 3.609396 4.607796 2.329204 1.521492 0.000000 3.456288 6.796520 2.381531 2.455539 1.450661 2.459385 3.602237 1.541192 3.561203 3.434190 0.000000 2.778519 4.563366 2.436729 2.429812 3.826952 4.623413 5.862747 1.539249 3.175184 3.422139 2.523748 0.000000 6.577182 8.398826 2.442731 3.705692 4.539811 5.125096 4.972464 3.641102 1.520613 2.607019 4.636303 4.577537 0.000000 7.163827 9.498784 2.962773 4.232287 4.115467 4.624716 3.891950 4.126868 2.582976 3.216524 4.659098 5.362010 1.529864 0.000000 1.765163 4.013628 3.758043 3.017733 4.591903 5.147165 6.744446 2.599665 4.345084 4.242683 3.249674 1.401130 5.823368 6.617608 0.000000 4.046686 4.015963 2.737442 3.562829 4.730603 5.720465 6.590494 2.527834 3.445851 4.200179 3.481852 1.398317 4.604826 5.540113 2.388175 0.000000 2.682934 2.720173 4.867868 4.341584 5.909824 6.517999 8.067217 3.879233 5.404259 5.463077 4.512688 2.442944 6.836981 7.762745 1.393166 2.775378 0.000000 4.544347 2.730146 4.119814 4.741976 6.018425 6.984448 7.935377 3.830810 4.701434 5.429522 4.684226 2.443149 5.818667 6.853087 2.781516 1.390382 2.421407 0.000000 5.819121 9.095423 3.203963 3.948233 1.345528 2.210214 1.324591 3.398758 4.148797 4.132889 2.517752 4.749860 4.446997 3.642479 5.707468 5.384085 6.972373 6.704923 0.000000 3.985123 1.761729 4.991201 5.035163 6.501179 7.306577 8.574100 4.339652 5.530899 5.946174 5.086815 2.801669 6.814818 7.844133 2.393533 2.388341 1.388474 1.388468 7.384953 0.000000 5.934056 10.204365 4.440652 4.133431 2.094552 1.321098 1.362405 4.275660 4.945254 4.267855 3.492874 5.728001 5.313911 4.450818 6.389765 6.694867 7.761230 8.016101 2.101169 8.465317 0.000000 5.054257 6.464779 2.074009 2.718150 4.667506 5.282381 5.927325 2.684039 1.096905 2.147685 4.144378 3.010118 2.151755 3.507592 4.090525 3.034537 4.939242 4.095766 5.120429 4.921211 5.956488 0.000000 5.043899 8.617677 2.760897 2.079467 3.196135 3.075444 3.857997 2.907242 2.187685 1.093158 3.600380 4.243424 2.773118 2.847339 5.066705 5.066214 6.362862 6.361800 3.666994 6.901087 3.467862 3.062681 0.000000 4.674433 7.781977 3.233223 2.062473 4.501106 4.456113 5.580705 3.176465 2.191312 1.090485 4.380268 3.967383 3.134787 3.942243 4.575396 4.717688 5.678511 5.795565 5.196720 6.192768 5.118392 2.397558 1.788076 0.000000 4.109778 6.607833 2.621462 3.374397 2.069334 3.300560 3.929500 2.150970 4.013203 4.238953 1.090257 2.737925 4.944568 4.940305 3.568595 3.317545 4.630382 4.436297 2.672317 4.974123 4.136560 4.523991 4.444552 5.215939 0.000000 2.752260 6.674030 3.329054 2.747784 2.068609 2.613583 4.210299 2.172923 4.373909 3.988598 1.087369 2.756583 5.574108 5.645366 2.984769 3.911463 4.220613 4.928208 3.297030 5.034803 3.821980 4.848283 4.181367 4.793575 1.772518 0.000000 7.052828 8.895154 3.360249 4.148682 5.369780 5.761252 5.718355 4.387258 2.114597 2.838587 5.495124 5.252363 1.095951 2.169263 6.386670 5.315880 7.362887 6.442454 5.347882 7.367646 5.921531 2.464341 2.997352 2.993473 5.913492 6.353449 0.000000 7.072380 8.175540 2.745671 4.420175 5.142722 5.919370 5.623677 4.073533 2.128263 3.504854 5.074572 4.755791 1.094928 2.158967 6.073230 4.454079 6.935342 5.551215 4.954202 6.693117 6.126836 2.387124 3.806851 4.008515 5.170596 6.058922 1.752925 0.000000 6.982219 9.917729 3.314593 4.004389 3.844659 4.037976 3.419858 4.193335 2.873451 2.950263 4.611616 5.578274 2.191960 1.092631 6.707144 6.006744 7.949536 7.358663 3.469438 8.212883 3.749173 3.890233 2.247854 3.635829 5.089578 5.488674 2.553183 3.084621 0.000000 7.013694 9.264224 2.693997 4.298267 3.560392 4.303145 3.315284 3.874846 2.878172 3.605189 4.125929 5.113750 2.177078 1.091386 6.411754 5.249447 7.552159 6.578557 2.875298 7.603542 4.116407 3.826860 3.271383 4.511802 4.224180 5.169340 3.081143 2.510542 1.765253 0.000000 8.247087 10.360568 3.970416 5.298401 5.111878 5.589021 4.573612 5.195920 3.509536 4.198497 5.711715 6.372881 2.162669 1.093691 7.654805 6.427288 8.756938 7.690368 4.474998 8.752589 5.248558 4.304155 3.799722 4.797743 5.919624 6.713817 2.487673 2.487066 1.763567 1.765562 0.000000 4.912867 4.867592 2.315300 3.805983 4.655080 5.753945 6.259652 2.682795 3.051010 4.132940 3.617854 2.137498 3.929622 4.833254 3.368634 1.081891 3.857266 2.137691 5.051624 3.368217 6.557684 2.734687 4.908053 4.750255 3.333205 4.300837 4.726642 3.607136 5.450620 4.500281 5.631685 0.000000 2.787238 2.862568 5.844879 5.039149 6.628826 7.099597 8.810603 4.750935 6.333767 6.224743 5.264304 3.419391 7.800848 8.713527 2.152988 3.856976 1.081606 3.402589 7.770757 2.153800 8.387619 5.872068 7.099149 6.347322 5.444914 4.788222 8.275547 7.954634 8.825869 8.524289 9.726918 4.938863 0.000000 5.626481 2.879132 4.715545 5.644377 6.800951 7.848462 8.596313 4.681580 5.245708 6.173260 5.524771 3.420538 6.163266 7.234366 3.863867 2.153759 3.403113 1.082359 7.341933 2.154138 8.803748 4.578249 7.098326 6.533225 5.150929 5.867581 6.777765 5.710045 7.864649 6.946442 7.967760 2.469292 4.298620 0.000000 6.285226 8.917738 3.150995 4.456877 2.131188 3.236177 2.153581 3.619223 4.241741 4.592367 2.838943 4.797557 4.390465 3.615942 5.887501 5.160450 7.043191 6.437573 1.078288 7.261690 3.158950 5.139680 4.275678 5.680319 2.590385 3.746606 5.397232 4.664713 3.754467 2.636940 4.346631 4.674363 7.917639 6.943200 0.000000 6.569075 11.108405 5.388186 4.836116 3.135702 2.101472 2.155208 5.192444 5.721280 4.874369 4.481719 6.640190 6.018225 5.096352 7.210274 7.667422 8.591861 8.982489 3.143278 9.373183 1.079512 6.731772 3.965118 5.584824 5.181850 4.687091 6.491171 6.906144 4.243815 4.904683 5.795829 7.558204 9.152972 9.796973 4.172678 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4920530 0.1542026 0.1347279 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2005.0580680794 36 36 36 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 -0.0439449131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.0010788891 36 36 36 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 -0.0441352146 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2007.5851246780 36 36 36 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 -0.0443126700 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2007.1444273265 36 36 36 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 -0.0443535687 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2007.0219891852 36 36 36 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 -0.0442702246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.3933390844 36 36 36 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 -0.0444339172 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1789015041 36 36 36 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 -0.0443975542 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2007.9518345724 36 36 36 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 -0.0443960826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1128840667 36 36 36 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 -0.0444339462 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1353748011 36 36 36 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 -0.0444455015 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1626245750 36 36 36 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 -0.0444665385 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1725637789 36 36 36 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 -0.0444743618 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1662248665 36 36 36 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 -0.0444741879 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1412772840 36 36 36 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 -0.0444703550 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1346627277 36 36 36 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 -0.0444691827 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1271240737 36 36 36 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 -0.0444688799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 568 RedAO= T EigKep= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44870286406 -1777.64635058793 -0.197647723872 -1777.91207898920 -0.265728401271 -1777.92602057458 -0.013941585375 -1777.93722830795 -0.011207733372 -1777.93764185017 -0.000413542216 -1777.93768537051 -0.000043520338 -1777.93768802439 -0.000002653882 -1777.93768832410 -0.000000299715 -1777.93768835088 -0.000000026782 -1777.93768835383 -0.000000002943 -1777.93768835444 -0.000000000612 -1777.93768835439 0.000000000051 -1777.93768835449 -0.000000000105 -1777.93768835441 0.000000000080 -1777.93768835 15 1.772910800608e+03 -8.237596640403e+03 2.660821093854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -8.10850097e-01 1.73458414e+00 -2.83989980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000826570 0.002760193 0.015647742 0.011681635 -0.009543603 -0.003932980 -0.001293824 0.008347103 -0.012458704 0.000297894 -0.001976943 0.015108697 0.008959458 -0.004352024 -0.007607127 0.000170613 -0.006262486 0.018236063 -0.010081121 0.010801008 -0.004229368 0.013548579 0.002724727 -0.002767548 -0.007869195 -0.008478588 -0.001399536 -0.013176575 -0.004049598 0.001018559 0.008655830 0.000385708 -0.000401670 0.000439639 -0.000563893 -0.001057737 -0.001831906 -0.001478183 -0.002291774 -0.001977169 0.003587016 0.000575872 0.001164865 -0.001477204 -0.006062871 -0.002422234 0.001273860 -0.004401512 0.003219778 -0.002330375 0.003168217 -0.000358060 -0.000346510 -0.005126592 0.006032298 0.001103670 -0.015431156 -0.005792131 0.004718715 0.002254117 -0.012388959 0.007681365 0.010851726 0.001956312 0.000846550 0.000343852 0.001304974 0.001072404 -0.000565475 0.001196664 -0.000997272 0.000590876 -0.001052102 -0.000830011 -0.001314312 -0.001111972 -0.001310385 0.001006209 -0.001057462 -0.001488027 0.000793959 0.001503515 0.000100844 -0.001162819 -0.000043613 -0.000132256 0.001820679 0.002038606 0.000701525 -0.000256531 -0.001743743 0.000158516 -0.001626199 -0.001608831 0.000859203 0.000611648 0.000356849 -0.000200881 0.000435130 0.000600642 -0.000646492 -0.000873231 0.000160630 -0.000689652 -0.000025760 -0.000306453 0.000031975 0.000529556 0.018236063 0.005428509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94262910640 -1777.94263180704 -0.000002700636 -1777.94263182830 -0.000000021261 -1777.94263184322 -0.000000014918 -1777.94263184577 -0.000000002555 -1777.94263184612 -0.000000000347 -1777.94263184617 -0.000000000044 -1777.94263184622 -0.000000000050 -1777.94263185 8 1.772217940646e+03 -8.201411090664e+03 2.643172387058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT133982.299S Sat Aug 28 16:15:01 2021 -6.58090521e-01 1.92443018e+00 -2.69905447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9426318 6.935E-9 7.624E-6 4.295256,-8.0975306,3.8022746,13.329999,1.4557853,-1.8899784 C01 [X(C14H15Cl2N3O2)] -0.3103174 -1.0636947 -1.7267369 0.000005070 0.000001121 -0.000005502 0.000000013 0.000005732 -0.000004513 -0.000018697 -0.000004763 -0.000018270 -0.000008930 -0.000006313 0.000004703 -0.000004434 -0.000005775 0.000015586 0.000012784 -0.000013295 -0.000003310 -0.000004363 -0.000005480 -0.000004007 0.000021972 0.000013269 0.000019179 0.000016454 0.000001055 -0.000009402 0.000001187 0.000003382 0.000023360 0.000012735 -0.000004010 -0.000009171 0.000002562 -0.000005758 -0.000017234 -0.000009282 -0.000006652 0.000002774 -0.000005813 0.000004928 0.000002628 0.000008392 0.000003858 0.000006860 -0.000002009 0.000000587 0.000000992 -0.000005529 0.000008138 -0.000007766 -0.000003137 0.000003164 -0.000001389 -0.000006609 0.000014002 -0.000014180 0.000005258 0.000000511 -0.000005344 -0.000011962 0.000015494 0.000008357 0.000000650 0.000000842 0.000003069 0.000004983 -0.000001590 0.000001873 0.000007350 -0.000002821 -0.000000127 -0.000009811 -0.000001042 -0.000004445 -0.000005075 -0.000000374 -0.000001170 0.000001498 -0.000002587 0.000006875 -0.000002248 -0.000002099 0.000003522 0.000000155 -0.000003812 0.000003039 -0.000004184 -0.000006350 0.000002848 -0.000002189 -0.000005224 0.000006071 -0.000002233 0.000001800 0.000000931 0.000005904 0.000004088 -0.000004361 0.000000298 0.000000463 -0.000002889 -0.000002499 -0.000002655 -0.000000112 0.000001738 -0.000001834 0.000000525 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization etaconazole_RS CONF141 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF141 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF141/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 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7652 1.7617 1.411 1.4496 1.4275 1.4404 1.3604 1.4507 1.3455 1.3211 1.3246 1.3624 1.5412 1.5392 1.5215 1.5206 1.0969 1.0932 1.0905 1.0903 1.0874 1.4011 1.3983 1.5299 1.096 1.0949 1.0926 1.0914 1.0937 1.3932 1.3904 1.0819 1.3885 1.0816 1.3885 1.0824 1.0783 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.1503 108.6195 122.0349 109.533 128.3882 102.717 102.8748 106.5105 107.4698 111.2963 111.5582 109.9177 110.0258 100.7277 110.6282 108.267 117.9581 109.1401 109.5188 103.0726 109.5652 108.3699 112.5569 113.0222 109.9396 112.4855 108.2209 108.3339 108.4355 110.3206 108.9708 124.2213 118.6718 117.0983 115.7185 106.7066 107.8078 110.3132 109.5631 106.2795 112.3331 111.2087 109.9264 107.8526 107.5373 107.8037 122.2733 115.8105 121.915 122.3481 118.4871 119.1642 118.7399 120.3897 120.8704 118.5145 120.6423 120.8433 110.2339 122.7276 127.0385 118.9464 119.6768 121.3765 114.641 121.8594 123.4982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -24.6197 -144.2939 95.1758 36.3843 161.9173 -78.0692 1.3216 118.3076 -119.3632 20.8707 -99.1599 140.8812 -177.9266 -0.1515 84.6133 -155.6128 -37.6022 -92.7113 27.0626 145.0732 0.2132 -179.8165 177.8069 -2.2229 0.0448 -179.5515 -0.172 179.8593 0.0778 179.6666 58.4931 -61.1563 179.5782 -57.9099 -177.5593 63.1751 179.823 60.1736 -59.092 -168.8576 12.2432 -51.104 129.9968 72.1287 -106.7704 -34.186 83.7652 -150.9427 -154.6171 -36.666 88.6261 79.6075 -162.4413 -37.1492 -53.4632 -176.6158 69.5672 61.6859 -61.4667 -175.2836 -172.7237 64.1237 -49.6933 -0.3143 -179.9053 178.6008 -0.9903 179.9021 -0.3883 0.9246 -179.3658 -58.977 62.0151 -178.6751 62.2572 -176.7506 -57.4408 178.9221 -60.0858 59.224 -179.1953 0.7776 0.4206 -179.6065 -0.2867 179.6731 -179.9944 -0.0347 -179.9421 0.2649 0.0851 -179.7078 179.8775 -0.331 -0.0821 179.7093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00238 0.00298 0.00340 0.00367 0.00852 0.00926 0.01332 0.01415 0.01713 0.01801 0.02102 0.02385 0.02426 0.02530 0.02748 0.03005 0.03473 0.03624 0.03664 0.03692 0.03870 0.04207 0.04372 0.04560 0.04576 0.04912 0.05050 0.05182 0.05822 0.06094 0.07269 0.07302 0.07892 0.08509 0.09145 0.09299 0.09811 0.10209 0.10841 0.10961 0.11309 0.11735 0.11751 0.12036 0.12091 0.12277 0.14091 0.15026 0.15287 0.15439 0.15757 0.15921 0.17643 0.18289 0.19377 0.20220 0.20316 0.21490 0.21678 0.23111 0.23273 0.23511 0.24553 0.24838 0.25308 0.25476 0.26254 0.28182 0.28502 0.30201 0.30822 0.30883 0.32520 0.32579 0.33177 0.33229 0.33340 0.33619 0.33975 0.34141 0.34350 0.34439 0.35062 0.35377 0.36062 0.36252 0.36417 0.36879 0.37019 0.37402 0.37966 0.39488 0.40394 0.42635 0.44431 0.45124 0.46390 0.49729 0.50203 0.51051 0.55533 Angle between quadratic step and forces= 75.50 degrees. 1 2 0.00024837 0.00000005 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 D94 D95 D96 3.33568 3.32919 2.66632 2.73944 2.69751 2.72188 2.57073 2.74135 2.54268 2.49651 2.50311 2.57457 2.91243 2.90876 2.87520 2.87354 2.07285 2.06577 2.06072 2.06029 2.05483 2.64775 2.64244 2.89102 2.07105 2.06911 2.06477 2.06242 2.06678 2.63270 2.62744 2.04448 2.62384 2.04394 2.62382 2.04536 2.03767 2.03998 1.87013 1.89577 2.12991 1.91171 2.24080 1.79275 1.79550 1.85896 1.87570 1.94249 1.94706 1.91843 1.92031 1.75803 1.93083 1.88962 2.05876 1.90485 1.91146 1.79896 1.91227 1.89141 1.96449 1.97261 1.91881 1.96324 1.88881 1.89078 1.89256 1.92546 1.90190 2.16807 2.07121 2.04375 2.01967 1.86238 1.88160 1.92533 1.91224 1.85493 1.96058 1.94096 1.91858 1.88238 1.87688 1.88153 2.13407 2.02128 2.12782 2.13538 2.06799 2.07981 2.07240 2.10120 2.10959 2.06847 2.10560 2.10911 1.92394 2.14200 2.21724 2.07601 2.08875 2.11842 2.00086 2.12685 2.15545 -0.42969 -2.51840 1.66113 0.63503 2.82599 -1.36256 0.02307 2.06486 -2.08328 0.36426 -1.73067 2.45884 -3.10541 -0.00264 1.47678 -2.71595 -0.65628 -1.61812 0.47233 2.53200 0.00372 -3.13839 3.10331 -0.03880 0.00078 -3.13376 -0.00300 3.13914 0.00136 3.13577 1.02090 -1.06738 3.13423 -1.01072 -3.09899 1.10261 3.13850 1.05023 -1.03135 -2.94712 0.21368 -0.89193 2.26887 1.25888 -1.86350 -0.59666 1.46198 -2.63445 -2.69858 -0.63994 1.54682 1.38941 -2.83514 -0.64838 -0.93311 -3.08253 1.21418 1.07662 -1.07280 -3.05928 -3.01460 1.11917 -0.86731 -0.00549 -3.13994 3.11717 -0.01728 3.13988 -0.00678 0.01614 -3.13052 -1.02934 1.08237 -3.11847 1.08659 -3.08488 -1.00253 3.12278 -1.04869 1.03365 -3.12755 0.01357 0.00734 -3.13473 -0.00500 3.13589 -3.14150 -0.00061 -3.14058 0.00462 0.00149 -3.13649 3.13945 -0.00578 -0.00143 3.13652 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 -0.00006 0.00002 -0.00004 -0.00003 0.00004 0.00004 0.00004 -0.00000 0.00001 -0.00005 0.00000 0.00006 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00004 -0.00003 0.00005 0.00003 0.00004 0.00002 -0.00007 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00005 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00009 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00013 0.00010 0.00008 -0.00009 -0.00013 -0.00009 -0.00012 -0.00014 -0.00008 0.00005 0.00005 -0.00001 -0.00013 0.00001 -0.00025 -0.00031 -0.00023 -0.00042 -0.00049 -0.00041 -0.00004 0.00000 0.00012 0.00016 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00003 -0.00005 -0.00004 0.00003 -0.00005 -0.00006 0.00001 -0.00008 -0.00007 -0.00010 -0.00010 -0.00013 -0.00004 -0.00007 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00004 0.00005 0.00007 0.00037 0.00037 0.00035 0.00039 0.00040 0.00038 0.00032 0.00033 0.00030 0.00002 -0.00002 0.00005 0.00001 0.00003 0.00004 -0.00000 0.00001 0.00017 0.00015 0.00015 0.00014 0.00012 0.00012 0.00016 0.00014 0.00014 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00010 -0.00006 0.00002 -0.00004 -0.00003 0.00004 0.00004 0.00004 -0.00000 0.00001 -0.00005 0.00000 0.00006 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00004 -0.00003 0.00005 0.00003 0.00004 0.00002 -0.00007 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00005 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00009 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00013 0.00010 0.00008 -0.00009 -0.00013 -0.00009 -0.00012 -0.00014 -0.00008 0.00005 0.00005 -0.00001 -0.00013 0.00001 -0.00025 -0.00031 -0.00023 -0.00042 -0.00049 -0.00041 -0.00004 0.00000 0.00012 0.00016 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00003 -0.00005 -0.00004 0.00003 -0.00005 -0.00006 0.00001 -0.00008 -0.00007 -0.00010 -0.00010 -0.00013 -0.00004 -0.00007 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00004 0.00005 0.00007 0.00037 0.00037 0.00035 0.00039 0.00040 0.00038 0.00032 0.00033 0.00030 0.00002 -0.00002 0.00005 0.00001 0.00003 0.00004 -0.00000 0.00001 0.00017 0.00015 0.00015 0.00014 0.00012 0.00012 0.00016 0.00014 0.00014 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 3.33565 3.32917 2.66642 2.73938 2.69752 2.72184 2.57070 2.74139 2.54272 2.49655 2.50311 2.57458 2.91239 2.90876 2.87526 2.87358 2.07284 2.06576 2.06071 2.06027 2.05482 2.64777 2.64242 2.89104 2.07104 2.06911 2.06477 2.06241 2.06677 2.63269 2.62744 2.04447 2.62384 2.04395 2.62382 2.04536 2.03767 2.03998 1.87013 1.89578 2.12993 1.91172 2.24077 1.79275 1.79552 1.85896 1.87567 1.94246 1.94709 1.91840 1.92036 1.75806 1.93086 1.88963 2.05869 1.90483 1.91147 1.79895 1.91228 1.89140 1.96449 1.97256 1.91886 1.96325 1.88877 1.89078 1.89253 1.92544 1.90199 2.16804 2.07123 2.04377 2.01965 1.86236 1.88163 1.92535 1.91222 1.85495 1.96058 1.94093 1.91858 1.88239 1.87690 1.88154 2.13409 2.02128 2.12779 2.13537 2.06797 2.07983 2.07242 2.10119 2.10957 2.06847 2.10562 2.10910 1.92393 2.14198 2.21727 2.07600 2.08876 2.11841 2.00085 2.12685 2.15547 -0.42957 -2.51830 1.66121 0.63493 2.82586 -1.36266 0.02295 2.06472 -2.08336 0.36431 -1.73062 2.45883 -3.10554 -0.00263 1.47653 -2.71626 -0.65651 -1.61854 0.47185 2.53160 0.00368 -3.13839 3.10344 -0.03864 0.00080 -3.13379 -0.00296 3.13914 0.00132 3.13577 1.02086 -1.06735 3.13418 -1.01076 -3.09897 1.10256 3.13844 1.05023 -1.03142 -2.94719 0.21358 -0.89203 2.26874 1.25884 -1.86357 -0.59665 1.46200 -2.63440 -2.69861 -0.63996 1.54683 1.38945 -2.83509 -0.64831 -0.93274 -3.08216 1.21453 1.07702 -1.07239 -3.05890 -3.01428 1.11949 -0.86701 -0.00547 -3.13996 3.11722 -0.01727 3.13991 -0.00673 0.01613 -3.13051 -1.02918 1.08252 -3.11832 1.08673 -3.08476 -1.00241 3.12294 -1.04855 1.03379 -3.12759 0.01352 0.00733 -3.13474 -0.00501 3.13589 -3.14152 -0.00062 -3.14058 0.00462 0.00149 -3.13650 3.13946 -0.00576 -0.00144 3.13652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001241 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.240228e-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 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7652 1.7617 1.411 1.4496 1.4275 1.4404 1.3604 1.4507 1.3455 1.3211 1.3246 1.3624 1.5412 1.5392 1.5215 1.5206 1.0969 1.0932 1.0905 1.0903 1.0874 1.4011 1.3983 1.5299 1.096 1.0949 1.0926 1.0914 1.0937 1.3932 1.3904 1.0819 1.3885 1.0816 1.3885 1.0824 1.0783 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.1503 108.6195 122.0349 109.533 128.3882 102.717 102.8748 106.5105 107.4698 111.2963 111.5582 109.9177 110.0258 100.7277 110.6282 108.267 117.9581 109.1401 109.5188 103.0726 109.5652 108.3699 112.5569 113.0222 109.9396 112.4855 108.2209 108.3339 108.4355 110.3206 108.9708 124.2213 118.6718 117.0983 115.7185 106.7066 107.8078 110.3132 109.5631 106.2795 112.3331 111.2087 109.9264 107.8526 107.5373 107.8037 122.2733 115.8105 121.915 122.3481 118.4871 119.1642 118.7399 120.3897 120.8704 118.5145 120.6423 120.8433 110.2339 122.7276 127.0385 118.9464 119.6768 121.3765 114.641 121.8594 123.4982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -24.6197 -144.2939 95.1758 36.3843 161.9173 -78.0692 1.3216 118.3076 -119.3632 20.8707 -99.1599 140.8812 -177.9266 -0.1515 84.6133 -155.6128 -37.6022 -92.7113 27.0626 145.0732 0.2132 -179.8165 177.8069 -2.2229 0.0448 -179.5515 -0.172 179.8593 0.0778 179.6666 58.4931 -61.1563 179.5782 -57.9099 -177.5593 63.1751 179.823 60.1736 -59.092 -168.8576 12.2432 -51.104 129.9968 72.1287 -106.7704 -34.186 83.7652 -150.9427 -154.6171 -36.666 88.6261 79.6075 -162.4413 -37.1492 -53.4632 -176.6158 69.5672 61.6859 -61.4667 -175.2836 -172.7237 64.1237 -49.6933 -0.3143 -179.9053 178.6008 -0.9903 179.9021 -0.3883 0.9246 -179.3658 -58.977 62.0151 -178.6751 62.2572 -176.7506 -57.4408 178.9221 -60.0858 59.224 -179.1953 0.7776 0.4206 -179.6065 -0.2867 179.6731 -179.9944 -0.0347 -179.9421 0.2649 0.0851 -179.7078 179.8775 -0.331 -0.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1271240737 36 36 36 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 -0.0444688799 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384197 0.000000 4.601190 6.701520 0.000000 3.049716 6.752044 2.274468 0.000000 4.514468 8.227166 2.840899 2.921559 0.000000 4.616920 9.029860 3.787473 3.102406 1.360369 0.000000 6.615483 10.305432 4.221158 4.621765 2.190387 2.258825 0.000000 3.216835 6.101296 1.410956 1.427460 2.487933 3.267459 4.413694 0.000000 5.081971 7.178852 1.449648 2.319684 3.803709 4.393651 4.873478 2.301861 0.000000 4.436732 7.631467 2.288566 1.440358 3.486434 3.609396 4.607796 2.329204 1.521492 0.000000 3.456288 6.796520 2.381531 2.455539 1.450661 2.459385 3.602237 1.541192 3.561203 3.434190 0.000000 2.778519 4.563366 2.436729 2.429812 3.826952 4.623413 5.862747 1.539249 3.175184 3.422139 2.523748 0.000000 6.577182 8.398826 2.442731 3.705692 4.539811 5.125096 4.972464 3.641102 1.520613 2.607019 4.636303 4.577537 0.000000 7.163827 9.498784 2.962773 4.232287 4.115467 4.624716 3.891950 4.126868 2.582976 3.216524 4.659098 5.362010 1.529864 0.000000 1.765163 4.013628 3.758043 3.017733 4.591903 5.147165 6.744446 2.599665 4.345084 4.242683 3.249674 1.401130 5.823368 6.617608 0.000000 4.046686 4.015963 2.737442 3.562829 4.730603 5.720465 6.590494 2.527834 3.445851 4.200179 3.481852 1.398317 4.604826 5.540113 2.388175 0.000000 2.682934 2.720173 4.867868 4.341584 5.909824 6.517999 8.067217 3.879233 5.404259 5.463077 4.512688 2.442944 6.836981 7.762745 1.393166 2.775378 0.000000 4.544347 2.730146 4.119814 4.741976 6.018425 6.984448 7.935377 3.830810 4.701434 5.429522 4.684226 2.443149 5.818667 6.853087 2.781516 1.390382 2.421407 0.000000 5.819121 9.095423 3.203963 3.948233 1.345528 2.210214 1.324591 3.398758 4.148797 4.132889 2.517752 4.749860 4.446997 3.642479 5.707468 5.384085 6.972373 6.704923 0.000000 3.985123 1.761729 4.991201 5.035163 6.501179 7.306577 8.574100 4.339652 5.530899 5.946174 5.086815 2.801669 6.814818 7.844133 2.393533 2.388341 1.388474 1.388468 7.384953 0.000000 5.934056 10.204365 4.440652 4.133431 2.094552 1.321098 1.362405 4.275660 4.945254 4.267855 3.492874 5.728001 5.313911 4.450818 6.389765 6.694867 7.761230 8.016101 2.101169 8.465317 0.000000 5.054257 6.464779 2.074009 2.718150 4.667506 5.282381 5.927325 2.684039 1.096905 2.147685 4.144378 3.010118 2.151755 3.507592 4.090525 3.034537 4.939242 4.095766 5.120429 4.921211 5.956488 0.000000 5.043899 8.617677 2.760897 2.079467 3.196135 3.075444 3.857997 2.907242 2.187685 1.093158 3.600380 4.243424 2.773118 2.847339 5.066705 5.066214 6.362862 6.361800 3.666994 6.901087 3.467862 3.062681 0.000000 4.674433 7.781977 3.233223 2.062473 4.501106 4.456113 5.580705 3.176465 2.191312 1.090485 4.380268 3.967383 3.134787 3.942243 4.575396 4.717688 5.678511 5.795565 5.196720 6.192768 5.118392 2.397558 1.788076 0.000000 4.109778 6.607833 2.621462 3.374397 2.069334 3.300560 3.929500 2.150970 4.013203 4.238953 1.090257 2.737925 4.944568 4.940305 3.568595 3.317545 4.630382 4.436297 2.672317 4.974123 4.136560 4.523991 4.444552 5.215939 0.000000 2.752260 6.674030 3.329054 2.747784 2.068609 2.613583 4.210299 2.172923 4.373909 3.988598 1.087369 2.756583 5.574108 5.645366 2.984769 3.911463 4.220613 4.928208 3.297030 5.034803 3.821980 4.848283 4.181367 4.793575 1.772518 0.000000 7.052828 8.895154 3.360249 4.148682 5.369780 5.761252 5.718355 4.387258 2.114597 2.838587 5.495124 5.252363 1.095951 2.169263 6.386670 5.315880 7.362887 6.442454 5.347882 7.367646 5.921531 2.464341 2.997352 2.993473 5.913492 6.353449 0.000000 7.072380 8.175540 2.745671 4.420175 5.142722 5.919370 5.623677 4.073533 2.128263 3.504854 5.074572 4.755791 1.094928 2.158967 6.073230 4.454079 6.935342 5.551215 4.954202 6.693117 6.126836 2.387124 3.806851 4.008515 5.170596 6.058922 1.752925 0.000000 6.982219 9.917729 3.314593 4.004389 3.844659 4.037976 3.419858 4.193335 2.873451 2.950263 4.611616 5.578274 2.191960 1.092631 6.707144 6.006744 7.949536 7.358663 3.469438 8.212883 3.749173 3.890233 2.247854 3.635829 5.089578 5.488674 2.553183 3.084621 0.000000 7.013694 9.264224 2.693997 4.298267 3.560392 4.303145 3.315284 3.874846 2.878172 3.605189 4.125929 5.113750 2.177078 1.091386 6.411754 5.249447 7.552159 6.578557 2.875298 7.603542 4.116407 3.826860 3.271383 4.511802 4.224180 5.169340 3.081143 2.510542 1.765253 0.000000 8.247087 10.360568 3.970416 5.298401 5.111878 5.589021 4.573612 5.195920 3.509536 4.198497 5.711715 6.372881 2.162669 1.093691 7.654805 6.427288 8.756938 7.690368 4.474998 8.752589 5.248558 4.304155 3.799722 4.797743 5.919624 6.713817 2.487673 2.487066 1.763567 1.765562 0.000000 4.912867 4.867592 2.315300 3.805983 4.655080 5.753945 6.259652 2.682795 3.051010 4.132940 3.617854 2.137498 3.929622 4.833254 3.368634 1.081891 3.857266 2.137691 5.051624 3.368217 6.557684 2.734687 4.908053 4.750255 3.333205 4.300837 4.726642 3.607136 5.450620 4.500281 5.631685 0.000000 2.787238 2.862568 5.844879 5.039149 6.628826 7.099597 8.810603 4.750935 6.333767 6.224743 5.264304 3.419391 7.800848 8.713527 2.152988 3.856976 1.081606 3.402589 7.770757 2.153800 8.387619 5.872068 7.099149 6.347322 5.444914 4.788222 8.275547 7.954634 8.825869 8.524289 9.726918 4.938863 0.000000 5.626481 2.879132 4.715545 5.644377 6.800951 7.848462 8.596313 4.681580 5.245708 6.173260 5.524771 3.420538 6.163266 7.234366 3.863867 2.153759 3.403113 1.082359 7.341933 2.154138 8.803748 4.578249 7.098326 6.533225 5.150929 5.867581 6.777765 5.710045 7.864649 6.946442 7.967760 2.469292 4.298620 0.000000 6.285226 8.917738 3.150995 4.456877 2.131188 3.236177 2.153581 3.619223 4.241741 4.592367 2.838943 4.797557 4.390465 3.615942 5.887501 5.160450 7.043191 6.437573 1.078288 7.261690 3.158950 5.139680 4.275678 5.680319 2.590385 3.746606 5.397232 4.664713 3.754467 2.636940 4.346631 4.674363 7.917639 6.943200 0.000000 6.569075 11.108405 5.388186 4.836116 3.135702 2.101472 2.155208 5.192444 5.721280 4.874369 4.481719 6.640190 6.018225 5.096352 7.210274 7.667422 8.591861 8.982489 3.143278 9.373183 1.079512 6.731772 3.965118 5.584824 5.181850 4.687091 6.491171 6.906144 4.243815 4.904683 5.795829 7.558204 9.152972 9.796973 4.172678 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4920530 0.1542026 0.1347279 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= 568 RedAO= T EigKep= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94263184605 -1777.94263185 1 1.772217941723e+03 -8.201411093220e+03 2.643172388537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.46D+02 6.76D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.54D+01 9.20D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.34D-01 4.00D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.07D-03 2.84D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.58D-06 2.84D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.42D-08 1.22D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.15D-11 3.43D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.46D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.058 -7.135 269.744 10.191 -37.990 223.344 370.514 -6.313 308.744 10.117 -54.424 261.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89615.100S Sat Aug 28 17:17:25 2021 -6.58089694e-01 1.92442848e+00 -2.69903958e-01 3.50057793e+02 -7.13480964e+00 2.69744260e+02 1.01905450e+01 -3.79903784e+01 2.23343515e+02 -7.1017 -0.0031 -0.0026 -0.0013 6.2963 14.5723 29.4318 37.6815 41.5222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8588 37.5927 41.4642 63.8769 68.7741 82.5665 99.5148 113.0490 149.6829 163.9478 172.6073 185.0464 210.4850 244.1980 259.7685 272.1523 281.0110 337.8183 367.0821 377.2085 396.5221 402.5280 461.7565 497.7144 515.5962 575.8077 591.9796 605.7299 639.5108 670.0742 679.1246 691.4316 716.8566 748.3668 779.7847 794.3051 817.9935 845.7705 867.8891 881.6748 885.6312 893.4403 901.7718 945.9355 949.4122 971.5815 983.9678 989.5266 1016.2428 1024.3367 1033.5054 1058.1750 1077.2013 1111.3086 1115.7930 1122.5633 1143.7689 1159.4381 1169.4009 1183.8123 1215.8231 1219.7508 1232.4692 1240.1557 1284.3178 1287.5328 1301.8486 1307.8738 1338.2558 1354.1691 1371.4952 1383.3241 1391.7747 1397.1956 1405.4822 1413.1026 1429.6586 1465.8909 1466.4814 1481.0820 1490.0606 1491.7158 1495.2312 1512.3499 1533.8803 1591.9013 1618.6273 3012.5121 3029.5568 3036.7440 3050.6541 3057.6717 3093.2081 3097.5001 3112.0035 3115.0934 3161.8234 3200.5730 3211.0097 3213.1809 3247.4188 3267.8419 7.5098 7.1675 5.0744 4.5165 5.0857 3.3062 2.5363 4.1192 7.1496 4.6327 5.9759 3.9622 3.3013 8.3570 2.8948 3.5490 2.7821 3.7078 6.3720 4.7890 2.2619 6.4181 3.6284 7.3386 4.8289 4.4544 3.3833 3.0545 4.5466 4.4200 5.2310 3.7709 5.6981 4.5660 1.3036 6.6535 6.1685 1.4404 3.0857 1.4612 1.4526 2.8165 1.4109 6.7537 2.9535 3.5907 2.3634 1.4549 2.0899 5.2437 2.5335 3.4191 3.6952 2.4535 2.7181 2.1207 2.0199 2.2464 1.6427 2.2707 2.0159 2.7775 1.6141 1.6446 1.6608 2.0823 1.2815 4.2493 2.2611 1.5671 1.3682 1.3627 2.4751 1.3714 2.7001 1.3177 1.4640 1.1764 1.0833 3.2360 1.0434 2.4507 1.0669 1.0953 3.6396 7.6421 6.4455 1.0795 1.0630 1.0414 1.0610 1.1020 1.1004 1.0625 1.1018 1.1059 1.1051 1.0893 1.0934 1.0950 1.0963 1.1001 0.0037 0.0060 0.0051 0.0109 0.0142 0.0133 0.0148 0.0310 0.0944 0.0734 0.1049 0.0799 0.0862 0.2936 0.1151 0.1549 0.1294 0.2493 0.5059 0.4015 0.2095 0.6127 0.4558 1.0711 0.7563 0.8701 0.6986 0.6603 1.0956 1.1693 1.4215 1.0622 1.7252 1.5066 0.4670 2.4733 2.4318 0.6071 1.3694 0.6692 0.6713 1.3246 0.6760 3.5606 1.5685 1.9970 1.3482 0.8393 1.2716 3.2417 1.5944 2.2557 2.5263 1.7853 1.9938 1.5745 1.5569 1.7792 1.3235 1.8749 1.7558 2.4347 1.4445 1.4903 1.6140 2.0338 1.2797 4.2825 2.3859 1.6931 1.5163 1.5364 2.8248 1.5774 3.1425 1.5503 1.7630 1.4893 1.3726 4.1823 1.3649 3.2131 1.4054 1.4760 5.0453 11.4103 9.9495 5.7720 5.7482 5.6581 5.8177 6.0704 6.2030 6.0062 6.2866 6.3229 6.5093 6.5742 6.6424 6.6608 6.8119 6.9218 1.1179 1.8475 2.2264 2.6822 1.3723 0.8709 0.5302 2.7964 0.3455 0.8677 0.2309 1.2102 0.9125 3.5494 2.3171 1.9532 3.9801 0.6079 0.4902 2.1139 9.2218 3.9150 12.3231 49.8177 5.5484 7.1084 9.0400 8.2470 4.9331 40.5074 17.8101 24.3449 5.2749 9.7104 5.3875 102.9583 14.3441 46.2609 38.4592 23.2637 26.8646 24.7971 9.8789 27.7322 73.2789 46.8132 15.6699 0.8632 147.9220 14.7776 111.4274 136.8680 21.3827 53.9851 76.2364 3.5045 67.2824 40.0445 9.1825 132.9728 24.6042 75.9696 41.0776 71.7086 3.1320 50.8739 2.5610 11.5219 14.9337 3.6183 1.3390 1.8370 14.0298 4.1799 54.9809 3.5152 5.8958 27.4499 2.3735 31.6210 11.5597 89.1742 20.0745 7.8716 108.7026 47.2728 103.0372 21.4268 79.4863 8.7345 79.0527 17.7775 55.6443 9.9428 64.8098 22.3055 0.0932 0.2035 3.1441 1.3395 1.5935 3.7159 0.07 -0.04 -0.15 -0.02 0.01 0.16 -0.01 0.05 -0.08 0.02 0.03 -0.09 0.01 -0.02 0.02 -0.12 -0.17 -0.01 0.07 -0.08 0.30 0.01 0.03 -0.09 -0.03 0.04 -0.07 -0.00 0.04 -0.09 0.03 0.06 -0.10 0.00 0.01 -0.07 -0.07 0.07 -0.06 -0.05 0.12 -0.07 0.03 -0.01 -0.07 -0.03 0.03 -0.01 0.02 -0.02 -0.01 -0.03 0.02 0.05 0.13 0.03 0.20 -0.01 0.01 0.06 -0.09 -0.19 0.16 -0.04 0.01 -0.07 0.00 0.06 -0.09 -0.00 0.02 -0.08 0.13 0.13 -0.11 -0.04 0.07 -0.20 -0.08 0.06 -0.05 -0.09 0.07 -0.05 -0.04 0.12 -0.09 -0.04 0.15 -0.08 -0.07 0.14 -0.04 -0.05 0.05 -0.01 0.04 -0.03 -0.01 -0.06 0.04 0.10 0.25 0.13 0.26 -0.17 -0.30 0.19 0.04 0.11 0.17 0.02 -0.09 -0.12 0.01 0.05 0.04 0.08 -0.02 -0.03 -0.05 -0.01 -0.08 -0.10 -0.23 -0.23 -0.03 -0.04 0.01 0.02 0.04 0.01 -0.01 0.02 0.06 0.02 -0.00 0.03 -0.04 0.08 -0.06 0.02 0.05 0.05 -0.03 0.05 0.11 -0.03 0.11 0.07 0.03 0.06 0.08 0.01 0.01 -0.02 0.03 0.02 0.04 0.01 -0.03 -0.06 -0.01 0.10 0.07 0.02 -0.03 -0.04 -0.09 -0.24 -0.17 -0.02 -0.02 0.07 0.03 0.04 0.04 -0.00 -0.05 0.03 -0.04 0.16 -0.04 -0.09 0.09 -0.12 -0.03 -0.00 0.13 -0.06 0.07 0.16 -0.02 0.06 0.00 -0.04 0.19 0.04 -0.04 0.12 0.13 0.00 0.00 -0.04 0.04 0.02 0.07 0.00 -0.07 -0.11 0.04 0.28 0.21 -0.12 -0.40 -0.27 -0.03 0.00 0.06 0.04 0.13 0.08 0.04 -0.10 -0.05 0.02 -0.07 -0.04 0.05 -0.06 -0.03 0.10 -0.07 -0.07 0.03 0.10 -0.00 0.03 -0.09 -0.04 -0.14 -0.03 -0.06 -0.15 0.03 0.03 0.04 -0.12 -0.00 0.03 -0.07 -0.06 -0.18 0.02 -0.00 -0.11 0.08 0.13 0.00 -0.01 0.01 0.06 -0.08 -0.12 0.00 0.05 0.05 0.07 -0.03 -0.09 0.01 0.05 0.02 0.04 0.04 0.01 0.08 0.03 -0.05 -0.19 -0.07 -0.18 -0.12 0.13 0.19 -0.31 0.05 -0.01 0.01 -0.18 -0.01 0.08 -0.12 0.06 -0.30 0.06 -0.00 -0.17 -0.02 -0.07 -0.13 0.11 0.19 0.00 0.05 0.13 -0.14 0.11 0.17 0.08 -0.13 -0.18 -0.02 0.10 0.11 0.09 -0.04 -0.12 -0.03 0.08 0.06 0.11 0.04 -0.08 -0.05 0.01 0.06 -0.01 0.04 -0.01 -0.02 -0.03 -0.00 -0.01 -0.07 -0.03 -0.01 0.01 -0.02 -0.00 -0.01 -0.04 -0.01 0.23 0.16 -0.02 -0.04 -0.02 0.09 -0.11 0.02 0.16 -0.17 -0.09 -0.01 -0.03 -0.04 -0.02 -0.03 -0.01 0.06 -0.08 0.01 0.01 0.01 -0.16 -0.03 -0.00 0.02 0.00 -0.05 -0.05 -0.03 0.02 0.02 0.00 -0.03 -0.05 -0.01 0.16 0.10 -0.01 0.01 -0.01 -0.00 0.12 0.07 0.11 -0.14 0.13 0.13 -0.24 -0.28 0.34 -0.21 -0.04 -0.01 -0.03 -0.04 0.01 -0.04 -0.04 0.14 -0.16 0.03 -0.02 -0.03 0.12 0.07 -0.05 -0.29 -0.08 0.13 -0.19 -0.01 0.03 -0.12 0.01 -0.07 -0.08 -0.04 0.04 0.06 0.02 -0.04 -0.08 -0.02 0.20 0.15 0.00 0.14 0.08 0.05 0.09 0.06 -0.04 -0.04 0.10 -0.02 0.06 -0.02 -0.06 -0.02 -0.09 0.01 0.05 -0.05 -0.06 0.10 0.03 0.03 -0.04 0.02 -0.02 0.04 -0.09 0.01 -0.01 0.02 -0.05 -0.07 -0.02 0.01 0.08 -0.12 -0.02 0.01 -0.11 0.08 -0.07 0.09 0.11 -0.14 0.20 0.01 0.03 -0.01 -0.04 -0.05 -0.19 0.01 0.02 0.05 -0.05 -0.08 -0.15 0.06 -0.03 -0.06 -0.03 -0.03 -0.02 -0.04 0.05 0.08 0.03 0.03 0.02 -0.06 -0.09 -0.00 -0.08 -0.11 -0.02 0.07 0.15 -0.12 -0.03 0.08 -0.20 0.03 -0.06 0.09 0.17 -0.05 0.04 0.05 -0.12 0.28 0.17 -0.20 0.21 0.14 -0.16 0.19 -0.06 -0.08 -0.27 0.03 0.05 0.14 -0.08 -0.12 -0.21 0.11 -0.09 -0.13 -0.08 0.07 0.15 -0.00 -0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.03 -0.06 0.00 0.04 0.00 -0.03 -0.02 0.00 0.00 -0.08 -0.07 -0.04 0.15 0.07 -0.01 -0.00 -0.00 0.03 0.03 -0.09 -0.04 0.08 -0.01 -0.03 -0.05 0.03 -0.01 0.01 0.02 0.08 -0.02 -0.13 0.17 -0.13 0.13 -0.00 -0.00 0.00 -0.02 0.03 0.05 -0.00 -0.01 -0.01 -0.02 0.02 0.06 -0.06 0.12 0.09 -0.01 -0.01 0.02 -0.01 0.02 -0.03 0.04 0.10 -0.15 -0.04 0.07 0.08 -0.11 0.14 -0.04 -0.07 -0.09 0.02 -0.01 -0.04 0.09 -0.05 0.14 -0.18 0.18 -0.12 -0.32 0.09 -0.03 0.34 0.32 -0.30 0.18 0.18 -0.14 0.08 -0.02 0.04 0.07 0.00 -0.03 -0.03 -0.03 0.03 0.08 -0.08 0.19 0.16 0.01 0.00 -0.07 -0.00 -0.00 0.01 0.01 -0.00 -0.03 0.01 -0.02 -0.03 0.04 -0.03 -0.03 -0.04 -0.04 -0.04 -0.05 0.04 0.04 -0.03 -0.02 0.00 0.01 -0.02 -0.02 0.03 -0.04 -0.02 0.12 -0.06 -0.08 -0.03 -0.02 -0.04 0.00 0.00 0.02 -0.08 0.05 -0.04 0.04 0.15 0.15 0.00 0.00 0.02 0.01 0.02 0.05 0.00 0.00 0.01 0.01 0.02 0.05 -0.03 -0.07 -0.06 0.01 0.01 0.02 -0.04 0.05 0.06 0.01 -0.12 0.04 0.11 -0.08 -0.22 0.25 -0.10 -0.05 -0.03 -0.00 -0.04 -0.05 -0.01 -0.05 -0.24 0.19 -0.08 -0.12 -0.09 -0.18 0.14 0.39 0.36 0.18 -0.12 0.23 -0.12 0.26 -0.01 0.01 0.02 0.06 -0.00 -0.00 -0.01 0.01 0.03 0.07 -0.02 -0.13 -0.11 -0.05 0.10 0.12 -0.06 -0.03 -0.03 -0.05 0.03 0.06 -0.05 0.05 0.04 -0.09 0.09 0.09 0.05 0.06 0.10 0.09 -0.05 -0.02 0.04 -0.06 -0.08 -0.03 0.03 0.05 0.07 0.02 0.04 0.14 -0.02 -0.05 0.04 0.02 0.11 -0.03 -0.03 -0.03 0.02 0.05 -0.03 0.08 0.09 0.07 -0.04 -0.02 -0.03 -0.03 -0.07 -0.10 -0.04 -0.02 -0.03 -0.03 -0.07 -0.12 0.03 0.05 0.06 -0.04 -0.03 -0.05 0.08 -0.12 -0.12 0.09 -0.00 0.14 0.10 -0.12 -0.27 0.36 -0.02 0.01 0.04 -0.04 0.09 0.09 0.01 0.15 -0.06 0.17 -0.07 -0.02 -0.04 -0.13 0.15 0.26 0.21 0.15 -0.09 0.13 -0.02 0.16 -0.06 -0.03 -0.08 -0.13 -0.04 -0.00 0.00 -0.02 -0.09 -0.16 0.00 0.11 0.12 0.10 -0.21 -0.23 -0.11 0.03 0.10 -0.07 -0.02 -0.08 -0.07 0.01 -0.05 0.01 -0.06 -0.10 0.17 0.12 0.02 0.13 0.04 -0.01 0.21 -0.07 -0.01 -0.01 -0.03 -0.09 -0.05 -0.03 -0.04 -0.02 -0.05 -0.08 0.15 0.05 -0.09 -0.04 -0.04 -0.02 -0.04 -0.04 -0.05 -0.03 -0.09 0.01 -0.06 -0.00 0.01 -0.06 0.05 0.14 -0.07 0.02 0.04 -0.07 0.11 0.23 0.23 0.04 0.01 -0.08 0.05 0.10 0.15 -0.07 -0.03 -0.04 -0.03 -0.01 -0.02 -0.03 -0.08 -0.03 -0.09 -0.07 0.22 0.06 -0.11 0.19 0.01 -0.16 -0.07 0.01 -0.07 -0.02 -0.07 -0.11 -0.03 -0.03 0.09 -0.00 -0.17 0.04 -0.03 -0.09 -0.05 -0.07 0.08 0.19 -0.07 0.01 0.01 -0.06 0.17 0.33 0.29 0.07 0.02 0.11 -0.15 -0.04 0.04 0.14 0.02 -0.05 -0.08 0.06 0.08 -0.06 -0.05 -0.10 0.00 -0.01 0.01 -0.09 0.07 0.09 -0.06 0.04 -0.02 0.02 -0.03 -0.01 -0.02 -0.05 0.03 -0.06 -0.03 -0.01 -0.06 -0.04 0.00 -0.13 0.08 -0.00 0.06 -0.10 0.01 -0.02 0.09 0.01 0.10 0.03 0.01 0.03 -0.13 -0.03 0.11 0.01 0.02 -0.02 -0.16 -0.05 0.10 0.07 -0.06 -0.04 0.03 -0.02 0.02 -0.05 0.07 -0.00 -0.02 0.00 -0.09 -0.07 -0.03 -0.13 -0.08 0.04 -0.04 -0.03 -0.02 -0.29 0.04 0.03 -0.11 0.23 0.01 -0.18 0.17 -0.00 0.07 0.22 -0.02 -0.07 -0.16 0.03 0.36 -0.08 0.04 0.10 0.27 -0.06 0.16 0.07 0.04 -0.07 -0.21 -0.08 0.16 0.19 -0.13 -0.05 0.05 0.12 0.03 -0.06 -0.01 -0.01 -0.15 -0.03 -0.11 -0.07 0.05 -0.03 -0.04 -0.03 -0.00 -0.01 0.02 -0.04 0.04 0.06 -0.03 0.03 0.01 -0.00 -0.02 0.00 -0.01 -0.03 0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.01 -0.07 0.04 -0.00 0.06 0.00 0.02 -0.01 0.05 0.02 0.06 0.02 -0.01 0.15 0.17 -0.02 0.01 -0.07 -0.02 0.23 0.36 -0.03 0.01 -0.04 -0.01 -0.02 0.02 -0.03 0.11 0.17 0.05 -0.00 -0.01 0.01 -0.04 -0.06 -0.01 -0.04 -0.02 -0.00 -0.00 -0.02 0.00 -0.15 0.02 0.03 -0.06 0.12 0.01 -0.10 0.09 0.02 0.05 0.12 -0.01 -0.05 -0.10 0.05 0.24 -0.06 0.05 0.06 0.19 -0.02 -0.05 -0.21 -0.01 0.28 0.49 -0.03 -0.08 -0.21 -0.05 -0.03 0.03 0.08 0.01 -0.03 0.20 0.08 -0.04 0.01 0.05 -0.04 -0.06 -0.03 0.05 -0.09 -0.03 0.04 -0.00 0.02 0.06 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.05 -0.03 0.02 -0.05 -0.06 0.05 0.01 -0.09 -0.00 -0.00 -0.01 0.03 -0.02 0.02 -0.02 -0.10 -0.05 -0.07 -0.11 -0.13 -0.03 0.00 0.02 0.01 -0.01 0.02 -0.01 -0.00 0.01 0.05 -0.01 0.01 0.02 -0.02 0.03 0.04 -0.00 0.01 0.03 0.02 -0.02 -0.03 -0.05 -0.09 0.11 -0.01 -0.13 -0.12 0.12 -0.11 0.03 0.01 -0.01 0.03 0.02 -0.03 0.01 -0.10 0.12 -0.15 -0.14 -0.17 -0.20 0.02 0.14 0.21 -0.16 -0.52 0.13 -0.21 -0.09 -0.42 -0.01 0.02 -0.02 0.00 0.01 0.07 -0.03 0.00 0.01 -0.04 0.05 0.07 0.03 -0.05 -0.07 0.12 -0.04 0.03 -0.01 0.12 -0.08 -0.05 0.00 -0.06 -0.05 0.03 -0.01 -0.01 0.03 0.03 -0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.04 -0.01 -0.02 -0.00 0.01 -0.07 -0.01 0.02 -0.07 -0.01 -0.01 0.00 -0.04 -0.06 0.01 0.04 -0.00 0.03 0.07 0.07 0.06 -0.02 -0.07 0.03 -0.04 -0.06 0.03 -0.04 -0.08 0.06 -0.03 -0.06 0.06 -0.01 0.00 0.01 -0.04 -0.06 0.05 -0.01 -0.01 -0.01 0.01 0.03 -0.06 -0.01 -0.01 -0.09 0.03 0.05 -0.06 0.00 -0.03 -0.01 0.02 -0.02 0.00 0.00 -0.13 0.10 0.09 0.09 0.12 -0.12 -0.26 -0.19 0.18 0.52 -0.14 0.20 0.01 0.54 -0.05 -0.06 0.02 -0.04 -0.08 0.06 -0.04 -0.06 0.08 -0.01 0.01 0.01 -0.00 -0.02 -0.02 0.07 0.07 -0.06 -0.23 0.09 -0.02 0.06 -0.01 0.05 0.36 -0.13 -0.05 0.04 -0.11 -0.02 0.08 -0.06 0.01 0.04 0.03 0.02 0.08 -0.01 0.06 0.05 0.01 0.04 0.04 0.06 0.11 0.02 -0.04 0.01 -0.03 0.04 0.12 0.06 0.02 0.02 0.04 0.04 -0.03 -0.08 0.04 0.02 -0.10 -0.02 0.04 -0.12 -0.05 -0.04 -0.12 -0.12 -0.08 0.02 -0.07 -0.02 -0.18 -0.08 -0.08 0.07 0.03 0.03 0.05 0.04 0.01 0.10 0.23 0.36 -0.22 0.03 0.05 0.02 -0.03 0.01 -0.01 -0.02 0.02 0.09 0.01 0.02 0.03 0.02 0.04 0.17 0.19 0.05 -0.02 -0.15 0.05 -0.06 0.10 -0.25 -0.15 0.02 0.03 -0.06 -0.09 -0.03 -0.10 -0.14 -0.15 -0.00 -0.11 -0.04 0.10 0.10 0.06 -0.01 0.02 -0.02 0.02 -0.02 0.03 -0.05 0.00 -0.02 0.16 -0.07 -0.06 -0.02 0.09 0.12 -0.00 0.05 0.08 -0.04 -0.03 -0.04 -0.01 -0.00 0.01 -0.04 -0.02 -0.02 0.09 -0.02 -0.06 -0.02 0.01 0.03 0.00 0.04 0.06 -0.09 -0.01 -0.07 -0.06 -0.09 0.06 0.00 0.03 0.01 0.02 0.03 0.01 0.01 0.02 -0.04 0.02 0.00 -0.06 -0.05 0.04 0.06 0.02 0.01 -0.06 -0.01 -0.02 -0.03 -0.04 -0.08 0.04 0.10 0.05 -0.10 0.12 -0.06 -0.04 0.01 -0.03 0.01 0.01 -0.00 0.04 -0.14 0.08 -0.10 -0.06 -0.07 -0.17 -0.34 -0.40 -0.10 0.06 0.27 -0.10 0.16 -0.23 0.48 0.03 0.02 0.02 0.00 0.02 -0.05 0.03 -0.01 -0.10 -0.07 0.06 0.08 0.00 -0.07 -0.09 -0.01 -0.03 0.01 0.03 0.01 -0.01 -0.10 0.15 -0.05 0.07 0.06 -0.09 -0.01 -0.12 0.03 0.07 -0.09 0.02 -0.03 0.05 0.00 0.01 0.07 -0.06 -0.06 0.09 0.01 0.07 0.05 -0.12 -0.00 -0.04 0.04 0.01 -0.01 -0.03 0.01 0.04 0.15 -0.09 -0.12 0.06 0.02 -0.02 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.03 -0.07 -0.06 0.02 0.01 -0.00 0.03 0.05 0.02 0.00 -0.05 0.04 0.07 0.08 0.10 -0.26 0.20 -0.03 -0.07 0.00 -0.19 -0.01 -0.05 0.02 0.19 0.10 -0.15 0.23 0.11 0.20 0.29 -0.03 -0.01 0.14 -0.27 -0.33 0.16 -0.06 -0.17 -0.24 -0.02 -0.00 -0.02 0.02 -0.01 0.02 -0.02 0.01 0.04 -0.13 -0.09 0.02 0.10 0.08 -0.01 -0.00 -0.02 0.01 0.03 0.01 -0.00 0.01 -0.01 -0.06 0.05 -0.08 -0.10 -0.03 0.12 0.15 -0.02 0.07 0.09 -0.05 -0.04 -0.05 -0.02 -0.00 -0.05 0.01 -0.03 -0.05 -0.09 -0.02 -0.00 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.07 -0.04 0.06 0.06 0.08 -0.04 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.06 0.07 0.08 0.02 -0.01 0.00 -0.03 -0.04 -0.04 0.02 0.03 -0.10 -0.06 0.03 0.16 -0.25 -0.01 -0.05 0.03 -0.07 -0.03 0.02 -0.01 0.04 0.10 -0.18 0.12 0.06 0.06 0.19 0.34 0.37 0.10 -0.02 -0.24 0.10 -0.17 0.22 -0.41 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.09 0.10 0.12 -0.01 -0.11 -0.13 0.00 -0.01 -0.01 -0.04 0.01 0.01 0.17 -0.12 -0.10 -0.02 0.08 0.08 0.01 0.11 -0.05 -0.07 0.08 -0.04 0.04 -0.04 0.02 0.02 -0.03 0.03 -0.02 -0.02 -0.12 0.08 0.07 -0.09 -0.01 -0.05 0.04 0.01 0.04 0.08 -0.03 -0.00 0.12 -0.10 -0.09 0.05 -0.00 0.03 0.05 0.00 0.02 0.07 -0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.08 0.07 -0.02 -0.02 -0.04 -0.06 -0.05 -0.02 0.01 -0.10 -0.13 -0.22 0.06 0.05 -0.23 0.24 0.14 -0.06 -0.14 -0.12 0.05 0.13 -0.09 0.13 -0.00 -0.26 0.23 0.06 0.18 0.28 -0.05 -0.01 0.10 -0.23 -0.23 0.13 -0.08 -0.12 -0.16 -0.00 0.04 0.09 0.01 -0.02 -0.01 0.01 -0.06 -0.09 0.16 0.09 -0.03 -0.11 -0.09 0.03 -0.00 -0.06 0.04 -0.11 0.01 -0.06 0.26 -0.01 0.04 0.06 0.03 -0.01 -0.04 0.05 0.06 -0.06 0.05 0.05 -0.08 -0.01 -0.03 0.11 0.05 -0.04 0.08 0.01 0.07 0.09 0.00 0.07 0.02 0.03 0.01 0.08 -0.06 -0.20 -0.04 0.09 -0.02 -0.09 -0.07 0.01 0.08 -0.06 -0.14 0.01 -0.11 -0.22 0.05 -0.01 -0.01 -0.03 0.05 0.16 -0.07 0.05 0.04 -0.05 0.07 0.20 -0.07 -0.01 -0.02 0.01 -0.11 0.01 0.08 -0.02 0.09 0.04 -0.04 0.06 0.02 -0.00 0.00 -0.01 0.05 0.06 -0.04 0.25 -0.10 -0.09 -0.05 -0.15 -0.23 -0.16 0.01 -0.14 -0.05 0.01 0.06 -0.19 0.02 -0.03 -0.15 -0.37 0.10 -0.06 -0.03 -0.04 0.11 0.27 -0.10 0.08 0.07 -0.06 -0.05 -0.07 -0.02 -0.09 0.04 -0.00 0.05 -0.00 0.19 0.02 -0.02 -0.12 0.02 -0.07 0.00 -0.07 0.07 0.08 -0.06 0.05 -0.02 0.03 -0.02 0.02 0.10 -0.08 0.05 -0.02 0.02 -0.04 -0.08 0.01 0.01 0.10 -0.09 0.01 0.14 0.05 -0.04 0.04 -0.04 -0.06 -0.02 -0.01 0.08 0.06 0.08 -0.08 0.14 0.11 0.07 -0.03 0.04 -0.08 -0.08 -0.08 -0.05 -0.04 0.04 -0.01 -0.14 -0.09 0.07 0.01 -0.02 0.01 -0.09 -0.03 -0.06 -0.17 0.03 -0.07 -0.11 0.00 0.22 0.27 -0.10 -0.18 0.13 -0.29 -0.07 0.19 -0.11 -0.10 -0.10 -0.16 -0.14 -0.08 -0.00 -0.06 -0.00 -0.02 0.02 -0.08 0.03 -0.13 0.23 0.19 0.12 -0.04 0.11 -0.15 -0.15 -0.14 -0.13 -0.05 0.06 0.12 0.05 -0.06 -0.03 0.02 -0.01 0.05 0.03 -0.01 0.00 0.05 0.01 0.01 -0.02 -0.06 0.01 0.04 -0.06 -0.04 0.03 -0.05 0.03 -0.02 0.03 0.00 0.05 -0.04 0.03 -0.00 0.06 -0.02 -0.05 0.04 -0.02 -0.10 0.10 0.00 0.05 -0.02 -0.01 0.01 -0.03 -0.00 0.00 -0.01 0.03 0.02 -0.01 -0.06 0.04 -0.00 0.03 -0.06 0.04 -0.06 -0.06 0.02 0.06 0.02 -0.03 -0.00 -0.09 0.03 -0.03 -0.01 0.02 0.03 -0.00 0.08 -0.01 -0.06 0.10 -0.09 -0.09 0.02 -0.26 -0.53 0.04 0.18 -0.08 0.57 -0.01 0.13 -0.08 -0.05 -0.08 -0.11 -0.04 -0.02 -0.02 0.01 0.03 -0.02 0.02 -0.01 0.03 -0.11 0.09 0.00 0.07 -0.08 0.07 -0.13 -0.09 0.02 0.12 0.03 -0.05 -0.07 -0.04 0.06 -0.12 0.21 -0.11 0.15 0.02 -0.01 0.06 -0.07 -0.01 0.02 0.02 0.06 -0.01 -0.02 0.04 0.02 -0.02 0.03 -0.03 0.01 -0.02 0.01 -0.04 0.04 -0.00 -0.00 -0.04 0.04 0.05 -0.01 0.01 0.08 -0.07 -0.00 -0.03 -0.01 -0.00 0.00 0.02 -0.02 -0.01 0.01 -0.04 0.02 -0.03 -0.03 -0.08 -0.04 -0.04 -0.18 0.07 -0.04 -0.19 0.14 -0.04 -0.01 0.03 -0.01 -0.18 0.15 0.02 0.01 -0.02 -0.03 -0.03 -0.08 0.04 0.06 -0.05 0.08 0.09 -0.01 0.19 0.42 -0.02 -0.14 0.06 -0.44 0.00 -0.08 0.06 0.03 0.06 0.08 -0.01 -0.00 0.02 -0.04 -0.04 0.03 -0.01 -0.02 -0.03 -0.12 -0.05 -0.12 0.05 -0.26 0.07 -0.14 -0.21 0.18 -0.09 -0.01 0.04 0.05 0.02 -0.04 0.01 -0.05 0.00 0.04 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.03 0.01 0.01 -0.04 0.03 0.02 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.03 0.02 0.01 -0.05 0.13 0.14 -0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.13 0.23 -0.05 -0.04 -0.21 0.01 -0.08 -0.17 -0.07 0.09 0.07 0.03 -0.02 -0.01 -0.01 0.04 0.06 0.03 0.00 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.03 0.01 -0.03 0.02 0.00 -0.02 -0.05 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.02 0.00 -0.00 -0.02 0.02 0.01 -0.03 -0.22 -0.54 0.02 -0.28 -0.56 -0.11 0.07 0.09 0.04 -0.03 -0.02 0.03 0.02 0.02 0.04 -0.09 0.07 0.18 -0.01 0.00 0.05 -0.11 0.03 0.14 -0.02 0.07 0.00 -0.00 -0.01 0.03 -0.01 -0.02 0.04 0.00 0.01 -0.08 -0.01 0.07 0.02 -0.03 -0.03 0.09 0.08 0.04 -0.04 0.03 0.01 -0.19 0.06 -0.12 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.10 -0.11 -0.22 -0.25 0.16 -0.07 -0.10 0.05 0.05 -0.25 0.13 -0.13 0.03 -0.02 -0.01 -0.05 0.08 0.05 0.03 0.01 0.01 -0.00 -0.06 -0.06 0.10 0.13 0.07 0.07 0.15 0.02 0.00 0.18 0.05 -0.06 -0.00 -0.15 -0.01 -0.09 0.05 0.01 0.05 0.07 -0.01 -0.00 0.02 -0.02 -0.02 0.02 -0.01 -0.01 -0.00 -0.24 0.21 0.04 -0.19 0.19 0.19 -0.38 0.05 -0.16 0.06 -0.03 -0.03 0.02 0.02 0.03 -0.04 -0.03 0.02 -0.08 0.03 -0.03 -0.14 -0.02 0.01 0.05 -0.03 0.12 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.02 0.07 -0.13 -0.05 -0.05 0.01 0.06 -0.02 0.01 0.03 0.03 0.12 0.13 -0.06 -0.04 -0.20 -0.02 0.05 0.01 -0.01 0.23 0.07 -0.10 -0.01 0.12 -0.07 0.21 -0.00 0.02 -0.05 -0.04 0.00 0.00 -0.00 -0.01 0.02 -0.06 0.08 -0.01 0.00 0.00 -0.10 0.00 -0.01 0.03 0.16 -0.16 0.15 0.12 0.00 0.02 0.17 0.07 -0.02 0.01 -0.10 -0.04 -0.31 0.03 0.02 -0.09 0.07 0.24 0.10 -0.05 0.21 0.07 -0.06 -0.18 0.20 0.10 -0.13 0.21 -0.10 0.35 -0.08 0.10 -0.15 -0.09 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.04 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.02 -0.02 -0.02 0.02 0.01 0.01 -0.02 0.07 0.01 0.04 -0.05 -0.04 -0.02 -0.06 -0.00 -0.04 0.06 0.04 -0.00 0.07 0.19 -0.02 -0.03 -0.00 -0.02 0.00 0.01 0.00 -0.12 -0.19 0.04 0.00 0.09 -0.00 -0.04 -0.07 0.06 -0.10 -0.13 0.02 -0.02 -0.01 -0.00 0.17 0.32 0.03 0.01 0.01 0.04 -0.07 -0.02 -0.03 -0.11 0.12 -0.12 0.02 -0.04 -0.06 0.01 0.03 -0.05 0.07 0.10 -0.05 -0.03 0.00 -0.05 -0.04 -0.00 -0.03 0.00 0.01 -0.02 -0.00 0.01 -0.03 0.00 0.01 0.07 -0.10 -0.07 -0.00 -0.14 -0.26 0.12 -0.34 -0.61 0.03 -0.04 -0.03 0.03 0.02 0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.05 -0.07 0.12 -0.04 -0.15 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.09 0.02 -0.13 0.17 0.05 -0.08 0.00 -0.12 -0.02 -0.08 -0.06 0.00 0.05 0.03 0.08 0.18 0.00 0.06 0.00 -0.02 0.02 0.00 -0.03 0.00 0.05 0.00 0.03 -0.02 -0.02 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.00 0.02 0.08 0.00 -0.01 -0.00 -0.13 0.25 -0.06 -0.08 0.13 -0.54 0.25 -0.27 0.01 -0.00 -0.07 -0.05 0.02 -0.10 -0.08 0.15 0.21 -0.02 0.16 0.20 -0.03 -0.02 -0.04 -0.01 -0.02 -0.02 0.00 0.19 -0.10 -0.08 -0.01 0.03 -0.05 0.05 -0.07 -0.08 -0.04 -0.10 -0.15 0.01 0.04 0.04 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.16 -0.03 -0.07 -0.01 -0.05 0.06 -0.00 -0.00 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.04 -0.08 0.03 0.18 -0.02 -0.08 0.03 -0.04 0.06 -0.01 -0.07 -0.05 0.02 0.03 -0.01 0.05 0.21 0.01 -0.06 0.02 0.03 0.07 0.03 -0.01 0.00 0.05 -0.03 0.07 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 0.01 0.02 -0.02 0.01 0.00 -0.01 -0.00 0.21 -0.05 0.04 0.01 -0.22 0.40 -0.23 0.17 -0.04 0.03 0.06 -0.02 0.00 -0.12 -0.20 0.01 0.08 0.08 -0.01 0.24 0.10 -0.32 -0.08 0.12 -0.24 -0.11 0.11 0.24 -0.23 -0.13 -0.03 0.06 -0.04 0.11 -0.03 0.01 -0.05 -0.02 0.00 0.02 0.03 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.04 -0.00 -0.03 0.00 -0.15 -0.00 -0.00 0.14 0.11 0.00 -0.13 -0.13 0.01 0.08 0.07 -0.05 0.05 0.10 0.01 0.01 -0.10 -0.06 -0.08 -0.08 -0.02 0.21 0.21 -0.01 0.00 -0.02 0.02 0.08 -0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.04 0.05 -0.00 -0.06 -0.01 -0.00 0.06 0.04 0.01 0.06 0.01 -0.14 -0.12 0.03 -0.05 -0.07 0.01 0.03 0.03 0.00 0.02 -0.13 -0.07 -0.08 -0.10 -0.03 -0.05 -0.07 -0.05 0.22 0.23 -0.01 0.21 0.22 0.00 -0.00 0.03 0.03 0.13 0.03 -0.10 -0.02 0.05 -0.04 -0.04 0.03 0.10 -0.08 -0.04 0.06 0.02 0.00 -0.01 0.07 0.20 0.02 0.09 0.21 0.02 -0.41 -0.36 0.00 0.06 0.06 -0.00 0.02 -0.01 0.04 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.03 0.02 0.05 0.15 0.14 -0.06 -0.07 -0.05 -0.07 0.11 0.08 0.06 -0.06 -0.06 -0.00 0.01 0.04 0.02 0.02 0.03 0.17 -0.09 -0.07 0.05 -0.08 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 0.07 0.01 0.08 -0.15 -0.11 0.11 0.10 0.08 -0.09 -0.12 0.01 -0.07 -0.05 -0.10 -0.12 -0.07 0.08 0.04 -0.07 -0.02 -0.03 -0.00 0.00 0.04 0.02 0.03 0.02 0.02 0.01 0.03 0.24 -0.10 -0.09 0.24 -0.13 -0.10 0.01 0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.16 -0.11 0.10 0.11 -0.01 -0.24 -0.01 -0.02 -0.21 -0.12 -0.43 -0.38 -0.06 -0.10 -0.12 0.01 -0.04 0.02 -0.04 -0.01 0.00 -0.02 -0.04 0.04 0.02 0.10 -0.03 0.01 0.11 0.10 -0.01 -0.01 -0.01 -0.01 0.11 0.09 -0.04 -0.04 -0.06 0.01 -0.00 0.07 0.05 0.07 0.04 0.02 -0.11 -0.11 -0.06 0.10 -0.07 -0.01 -0.03 0.01 0.00 -0.00 0.00 -0.13 0.08 -0.00 0.19 0.24 -0.09 -0.16 -0.16 0.05 0.15 -0.05 0.00 -0.01 -0.09 -0.08 0.07 -0.05 0.07 -0.01 -0.06 -0.05 0.01 -0.02 0.09 0.06 0.07 0.08 -0.00 0.03 0.04 0.10 -0.13 -0.14 0.09 -0.15 -0.14 0.00 0.01 -0.01 -0.02 -0.05 -0.01 0.04 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.03 0.03 0.18 0.25 -0.10 -0.17 -0.20 -0.03 -0.03 -0.15 -0.02 -0.02 -0.36 -0.31 -0.01 -0.20 -0.18 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.02 0.00 -0.03 -0.09 -0.08 0.03 0.19 0.15 0.03 0.17 0.16 -0.01 0.03 0.02 -0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.08 0.02 0.02 0.00 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 -0.03 -0.03 -0.05 -0.00 0.03 0.03 0.01 -0.02 0.02 0.02 0.02 -0.07 -0.05 -0.00 -0.01 -0.03 0.03 -0.20 -0.16 -0.01 0.00 -0.02 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.10 0.04 0.04 -0.14 0.05 0.04 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.07 -0.01 0.03 0.07 0.09 0.02 0.05 0.06 0.06 -0.18 -0.15 0.02 -0.62 -0.52 0.02 -0.03 0.02 0.03 -0.01 0.00 -0.01 0.08 -0.06 -0.01 -0.12 0.07 0.08 -0.13 -0.09 -0.07 0.06 0.07 -0.08 0.02 0.00 0.15 -0.02 0.03 -0.01 -0.01 -0.08 -0.04 -0.06 -0.03 0.26 0.11 0.16 0.04 -0.04 -0.19 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.11 0.15 0.10 0.03 0.12 0.04 -0.14 -0.05 -0.05 0.01 -0.08 -0.07 -0.04 0.05 -0.02 -0.07 0.05 0.10 -0.10 -0.03 -0.03 0.00 0.00 -0.06 -0.04 -0.07 -0.03 0.00 0.03 -0.03 0.19 0.15 0.19 0.15 0.16 0.15 -0.00 -0.05 0.01 0.01 0.06 0.03 -0.05 0.00 0.04 0.01 -0.03 0.01 0.04 -0.03 -0.01 -0.05 0.27 0.19 -0.12 -0.21 -0.34 -0.04 -0.13 -0.13 -0.13 0.17 0.12 -0.09 -0.09 -0.11 0.01 -0.02 0.02 0.03 -0.01 0.01 -0.01 0.08 -0.06 -0.03 -0.04 0.07 0.06 -0.02 0.00 -0.05 -0.01 0.02 -0.06 0.00 -0.01 0.10 -0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.04 -0.00 0.18 -0.07 -0.05 0.05 0.17 0.26 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.05 -0.01 -0.22 0.02 -0.02 -0.07 -0.10 0.05 0.05 -0.01 0.01 0.14 -0.03 0.03 -0.02 -0.08 -0.05 -0.13 -0.07 0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.03 -0.04 0.03 0.01 0.01 0.21 -0.09 -0.06 0.20 -0.07 -0.04 -0.03 0.08 -0.02 0.01 -0.06 -0.06 0.04 -0.01 -0.04 -0.03 0.02 -0.01 -0.01 0.01 -0.02 -0.04 -0.20 -0.55 -0.09 0.21 0.39 0.01 -0.05 0.01 -0.10 0.02 -0.00 -0.05 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.06 0.01 -0.02 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 -0.02 0.11 0.01 -0.00 0.03 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.02 -0.05 -0.01 0.05 -0.06 0.02 0.07 -0.02 -0.01 0.06 0.03 -0.03 -0.02 -0.06 -0.27 0.46 -0.07 0.06 -0.37 -0.36 0.24 -0.11 -0.31 -0.40 0.17 0.01 -0.05 0.02 -0.16 -0.00 0.03 0.05 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.03 0.06 -0.03 -0.07 0.01 -0.01 0.00 -0.07 0.05 0.02 0.05 -0.09 0.10 -0.09 -0.05 -0.06 0.01 0.03 -0.07 0.01 -0.01 -0.06 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 -0.04 0.26 0.04 0.10 -0.18 -0.01 0.08 0.01 -0.00 0.03 -0.01 0.00 0.01 0.06 -0.25 0.09 -0.04 0.08 -0.03 0.11 -0.16 0.10 -0.03 0.24 -0.08 -0.02 0.04 -0.04 0.29 -0.06 0.00 -0.09 -0.00 -0.01 0.03 0.01 -0.01 -0.00 0.01 0.01 -0.07 -0.04 -0.04 0.28 0.06 0.10 0.25 0.02 -0.00 -0.08 0.10 -0.01 0.01 -0.09 -0.08 0.04 -0.03 -0.07 -0.13 0.04 0.01 -0.01 -0.00 -0.05 0.20 -0.21 -0.19 -0.06 -0.01 0.11 -0.22 0.06 -0.24 -0.12 0.14 0.08 -0.07 -0.01 -0.04 -0.01 0.03 -0.02 -0.03 0.00 -0.00 0.08 0.20 -0.17 0.00 -0.20 0.31 -0.02 0.04 0.03 0.02 -0.02 0.01 0.01 -0.00 -0.00 0.02 0.09 -0.13 -0.07 0.02 0.00 0.03 -0.02 0.12 -0.06 -0.03 -0.18 -0.07 -0.04 -0.02 -0.03 0.01 -0.03 0.02 -0.02 -0.03 -0.01 -0.13 0.08 -0.02 0.02 -0.02 -0.00 -0.10 0.05 -0.00 0.10 -0.08 -0.01 -0.01 0.03 0.14 -0.00 0.03 0.02 0.00 0.00 -0.12 -0.06 -0.05 0.04 0.06 -0.06 0.27 0.17 0.15 -0.08 -0.37 -0.27 0.01 0.01 0.15 0.14 -0.09 -0.01 -0.02 0.11 0.09 -0.02 0.05 0.09 0.24 -0.06 -0.04 -0.01 0.02 0.08 0.09 0.01 0.15 -0.12 -0.04 -0.01 -0.09 0.14 0.06 -0.00 -0.09 -0.04 0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.04 -0.03 -0.01 -0.01 0.04 0.08 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 -0.09 0.00 0.00 0.01 0.00 -0.05 -0.10 -0.00 0.01 -0.01 0.00 0.03 0.05 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.05 -0.01 -0.01 0.05 -0.04 -0.04 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 -0.03 0.28 0.52 -0.00 -0.01 -0.01 -0.04 0.37 0.69 -0.02 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.21 -0.03 -0.10 0.03 0.01 -0.00 -0.01 0.01 -0.03 0.04 -0.02 -0.00 -0.00 -0.03 0.04 -0.02 0.14 -0.01 -0.12 -0.00 0.11 -0.13 0.03 0.06 -0.12 -0.00 0.00 -0.00 0.03 -0.09 -0.03 -0.11 0.02 0.06 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.26 0.20 -0.01 -0.03 0.01 0.02 -0.09 0.42 -0.21 -0.08 -0.39 -0.22 0.13 0.12 0.34 -0.14 -0.11 0.01 0.02 -0.12 -0.05 -0.03 0.01 -0.02 -0.18 0.07 0.05 -0.17 0.06 0.03 -0.00 -0.02 -0.02 0.00 0.01 0.00 0.03 -0.02 -0.03 -0.04 -0.08 -0.04 0.04 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.03 0.03 -0.00 0.00 0.01 0.00 0.04 0.03 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.14 -0.11 -0.01 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.00 0.00 -0.06 -0.04 0.03 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.02 0.71 0.63 0.00 0.14 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.05 -0.00 0.01 0.01 0.01 -0.08 -0.16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.03 0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.46 0.86 -0.00 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 0.07 0.17 -0.00 -0.01 -0.03 -0.03 -0.02 0.02 0.04 -0.01 0.04 -0.05 0.02 0.00 0.01 0.05 -0.09 0.11 0.09 0.06 0.00 -0.05 0.01 -0.07 -0.05 -0.17 0.07 0.01 -0.02 -0.02 0.03 -0.09 -0.04 -0.12 -0.00 0.02 -0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.03 0.04 -0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.17 0.21 0.05 -0.07 -0.06 -0.06 -0.06 0.01 -0.08 0.08 0.35 0.18 -0.14 -0.25 -0.45 0.18 -0.08 -0.07 -0.05 -0.08 0.03 -0.09 0.11 0.14 0.16 0.01 -0.02 -0.27 0.13 0.22 0.01 -0.02 -0.02 -0.03 -0.02 -0.00 -0.05 -0.02 -0.11 0.05 0.10 0.07 -0.04 0.05 0.10 -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 0.02 0.02 -0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -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 0.03 0.02 0.00 0.00 0.00 -0.00 -0.14 -0.12 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.16 -0.14 0.01 0.72 0.63 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.05 -0.04 0.01 -0.03 0.02 0.01 -0.13 0.12 -0.20 -0.04 0.04 0.35 0.15 -0.18 -0.09 0.05 -0.05 0.03 0.04 0.04 0.00 0.02 0.02 0.01 -0.00 0.03 -0.03 0.01 -0.01 0.04 -0.02 -0.01 -0.06 -0.00 0.02 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.02 0.03 -0.04 0.02 0.14 -0.12 0.16 -0.02 0.00 -0.00 -0.26 0.16 -0.18 0.04 0.10 -0.03 0.01 0.05 -0.06 0.08 -0.02 0.05 0.16 -0.07 -0.03 -0.06 0.03 0.03 0.12 0.02 -0.04 0.04 -0.02 -0.02 -0.02 0.05 0.04 0.03 0.03 -0.01 -0.14 0.07 0.10 0.01 -0.01 0.00 0.04 0.02 -0.01 0.06 -0.03 0.02 -0.29 -0.25 0.21 -0.45 0.06 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.13 0.13 -0.03 0.01 -0.02 -0.02 -0.00 0.04 -0.03 0.01 -0.01 0.07 0.02 -0.03 0.07 -0.04 0.05 -0.08 -0.12 -0.10 0.02 0.01 -0.07 -0.03 -0.06 -0.01 0.03 -0.01 0.00 -0.12 0.05 0.05 0.18 -0.00 -0.06 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.03 0.01 -0.02 0.04 -0.02 0.03 -0.03 0.03 0.02 -0.00 0.00 -0.03 0.03 -0.03 -0.12 -0.32 0.11 0.01 -0.07 0.17 -0.20 0.26 -0.18 -0.01 0.04 0.02 -0.08 -0.06 -0.08 -0.33 -0.04 0.12 -0.17 0.04 0.06 0.03 -0.13 -0.10 -0.05 -0.10 0.01 0.42 -0.21 -0.26 -0.01 0.01 0.01 -0.04 -0.02 0.01 -0.04 0.02 -0.04 -0.03 -0.02 0.06 -0.08 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.04 0.04 0.00 0.09 -0.01 -0.04 0.04 0.02 -0.00 -0.02 0.01 0.05 0.01 -0.01 0.27 -0.04 0.03 -0.02 0.05 -0.10 -0.02 -0.13 0.06 -0.07 0.04 -0.06 0.12 -0.02 0.02 0.05 -0.01 -0.06 -0.05 0.01 0.07 -0.02 0.02 -0.02 -0.03 -0.00 0.01 -0.08 -0.10 0.05 -0.06 0.12 -0.08 -0.00 -0.05 0.04 0.07 -0.01 0.01 0.01 0.02 -0.02 0.03 0.20 -0.16 -0.02 -0.13 -0.05 0.05 -0.40 0.13 -0.25 -0.05 -0.04 -0.07 0.11 0.22 -0.15 -0.14 0.03 0.31 0.12 -0.09 0.09 -0.03 -0.12 -0.27 0.12 0.05 -0.13 0.06 -0.07 -0.02 -0.04 -0.07 -0.11 -0.09 0.03 -0.14 0.15 0.02 -0.03 -0.03 0.07 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 0.07 0.04 -0.03 -0.03 -0.05 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.10 0.02 0.05 -0.06 0.05 -0.15 0.11 -0.03 0.16 0.03 -0.05 -0.00 -0.05 0.01 -0.01 -0.01 0.01 -0.05 -0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 -0.02 -0.05 0.03 0.04 -0.03 0.02 -0.03 0.07 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.07 0.04 -0.13 0.08 -0.11 0.08 0.10 -0.26 0.20 0.10 -0.01 -0.01 0.05 -0.08 -0.10 -0.22 -0.17 0.06 0.38 0.20 -0.10 0.25 -0.05 -0.21 -0.22 0.15 0.01 -0.18 0.10 -0.08 -0.01 0.15 0.26 0.03 0.06 0.01 0.06 -0.17 -0.22 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.03 0.01 0.01 0.02 -0.01 0.03 -0.05 -0.02 -0.04 -0.00 0.01 -0.02 0.01 0.01 0.02 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.06 -0.11 -0.01 -0.02 -0.01 -0.01 0.06 0.09 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.04 0.02 -0.05 -0.02 0.01 -0.04 -0.04 -0.03 -0.02 0.02 0.01 0.04 0.04 0.04 -0.01 -0.09 -0.05 0.02 -0.08 0.01 0.05 0.04 -0.04 0.00 0.06 -0.03 0.01 -0.04 0.35 0.65 -0.02 0.02 0.07 0.01 -0.27 -0.53 -0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.04 -0.10 -0.08 -0.07 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 0.01 -0.01 0.05 -0.09 0.02 -0.03 0.04 0.05 0.13 0.09 -0.02 -0.01 0.06 0.01 0.04 0.01 0.03 -0.01 0.06 0.03 -0.01 -0.08 -0.01 -0.00 0.03 -0.02 -0.01 -0.02 -0.01 -0.02 -0.03 0.01 -0.02 0.04 -0.01 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.11 -0.25 0.19 0.10 -0.06 0.33 -0.24 0.22 -0.14 -0.13 -0.00 0.02 0.04 0.06 0.12 0.23 0.17 -0.06 0.16 0.09 -0.06 0.28 0.09 -0.05 0.24 0.10 -0.12 -0.35 0.20 0.18 0.00 0.03 0.11 0.01 -0.04 0.04 -0.03 0.01 -0.07 -0.00 -0.01 0.00 0.02 0.02 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.06 -0.03 0.04 0.06 -0.00 0.05 0.08 -0.07 -0.01 -0.29 0.34 -0.00 0.06 -0.07 -0.03 -0.07 0.13 -0.00 -0.01 -0.01 -0.05 -0.04 -0.01 -0.06 0.01 -0.06 -0.02 -0.03 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.04 0.01 0.02 0.03 -0.01 -0.00 -0.02 -0.00 0.10 0.13 -0.16 -0.02 -0.00 0.00 -0.11 0.00 -0.00 -0.00 0.01 -0.03 -0.05 -0.04 -0.06 -0.00 -0.16 0.03 -0.39 -0.01 0.02 0.16 -0.08 0.02 0.03 0.04 -0.01 -0.08 -0.06 0.01 -0.06 0.01 0.05 0.06 -0.04 -0.01 0.04 -0.02 0.02 0.02 -0.05 -0.14 0.04 0.01 -0.02 -0.05 -0.00 0.07 0.27 0.19 -0.19 0.27 0.26 -0.31 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.05 -0.09 -0.09 -0.12 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.03 -0.07 0.01 0.05 -0.04 0.01 0.04 0.20 0.15 -0.01 0.03 0.02 0.03 0.01 0.02 -0.00 -0.06 0.01 0.02 0.07 -0.01 -0.01 0.04 -0.03 -0.01 -0.03 0.00 -0.01 -0.03 0.01 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.11 0.16 -0.10 -0.02 0.14 -0.33 0.39 -0.11 0.29 -0.07 0.02 0.03 0.01 0.03 0.06 -0.13 -0.09 0.04 -0.29 -0.17 0.09 -0.27 -0.05 0.09 -0.10 -0.13 0.08 0.33 -0.19 -0.10 0.00 -0.01 0.08 0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 0.02 0.05 -0.05 0.00 0.05 -0.03 -0.03 0.02 -0.03 0.01 0.05 -0.05 0.02 -0.01 0.02 0.03 -0.14 0.18 -0.00 -0.02 -0.02 -0.02 -0.00 0.01 0.04 0.09 -0.11 -0.05 -0.05 0.01 0.01 -0.00 0.05 -0.01 -0.00 -0.03 0.03 -0.15 0.08 0.06 0.13 -0.06 0.05 0.09 -0.05 -0.02 -0.07 0.03 -0.07 -0.10 0.12 -0.09 -0.00 -0.00 0.04 0.01 -0.02 -0.01 -0.02 -0.05 -0.04 -0.05 -0.07 0.00 -0.21 0.05 -0.29 -0.20 -0.10 0.38 0.02 0.26 0.11 0.14 -0.04 -0.11 -0.11 -0.01 -0.07 0.05 0.09 0.15 -0.05 -0.03 0.01 -0.01 0.08 0.01 0.16 -0.13 -0.06 0.17 -0.09 -0.25 -0.15 0.08 -0.25 -0.14 0.15 -0.03 -0.05 0.03 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.04 0.04 -0.03 0.05 0.04 0.00 0.01 -0.00 -0.03 0.00 0.03 -0.03 0.00 -0.01 0.01 -0.16 0.01 0.20 0.01 -0.00 -0.04 -0.04 -0.05 -0.00 0.06 0.02 -0.10 -0.02 -0.00 -0.06 -0.02 0.02 0.05 0.00 -0.03 -0.04 -0.04 0.24 -0.12 -0.07 -0.12 0.08 0.01 -0.07 0.04 0.03 0.07 -0.04 -0.04 -0.05 0.06 0.10 -0.02 0.01 0.02 0.00 -0.01 -0.03 -0.03 -0.09 -0.05 -0.08 -0.06 0.01 -0.16 0.03 -0.05 -0.21 -0.14 0.36 -0.08 0.07 0.05 0.12 -0.01 -0.09 -0.07 -0.01 0.02 0.05 0.05 0.18 -0.03 -0.06 -0.05 0.03 0.08 0.10 -0.30 0.05 0.30 -0.26 0.14 0.24 0.16 -0.05 -0.20 -0.09 0.09 -0.02 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 0.05 0.00 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.03 -0.15 -0.17 -0.07 0.02 -0.00 0.03 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.20 0.00 0.01 -0.10 0.09 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.22 -0.31 -0.07 0.03 0.06 -0.01 0.06 0.13 0.02 0.02 0.00 0.01 -0.06 0.02 0.00 0.50 0.29 -0.19 0.27 -0.12 -0.20 -0.33 0.08 0.20 -0.02 -0.06 0.06 0.08 -0.05 0.08 -0.03 0.01 0.01 0.01 -0.01 0.01 0.05 0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.03 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.01 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 -0.02 -0.01 -0.06 0.04 -0.02 -0.11 -0.04 0.02 -0.00 0.11 -0.06 0.03 -0.13 0.07 -0.00 -0.00 0.00 0.29 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.02 -0.02 -0.05 0.03 0.00 0.02 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.00 0.03 0.01 -0.03 -0.01 0.00 0.04 0.02 0.00 0.06 0.00 -0.03 -0.04 0.02 0.03 -0.45 0.17 -0.12 -0.47 0.43 -0.25 -0.21 -0.24 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 -0.05 -0.01 0.05 0.02 0.00 -0.03 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 0.06 -0.01 0.09 -0.09 -0.10 -0.09 0.03 0.07 -0.01 -0.03 0.00 0.03 0.00 -0.00 -0.04 0.11 0.09 -0.01 -0.11 -0.05 0.02 -0.04 0.02 0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.02 -0.02 -0.04 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.17 -0.23 -0.14 -0.06 -0.38 0.36 0.06 0.19 0.09 0.00 -0.02 -0.12 0.01 -0.02 0.05 0.21 0.02 -0.05 0.01 -0.03 0.25 0.11 0.02 0.37 0.06 -0.17 -0.30 0.15 0.21 -0.02 0.03 -0.03 -0.04 -0.01 0.00 0.05 0.04 -0.02 0.06 0.03 -0.03 -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 -0.04 -0.00 0.00 -0.01 0.01 -0.01 -0.07 -0.09 0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 -0.07 0.08 -0.00 -0.00 0.00 -0.03 0.14 -0.16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.01 0.00 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.67 0.02 -0.02 0.32 0.39 -0.46 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.05 -0.01 -0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.14 0.12 -0.05 0.08 -0.04 0.08 -0.02 -0.01 0.00 -0.04 -0.04 0.10 0.02 -0.04 0.01 -0.05 0.08 -0.01 0.03 -0.05 0.07 -0.08 0.05 -0.04 0.01 0.00 -0.07 -0.05 0.03 0.04 0.01 -0.00 0.00 0.01 -0.01 -0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.04 0.16 -0.15 0.09 -0.03 0.20 -0.15 -0.08 -0.06 0.11 -0.06 -0.07 0.01 -0.05 -0.04 -0.04 0.15 -0.01 -0.11 -0.21 -0.03 -0.18 0.05 0.13 0.14 -0.12 -0.01 0.11 -0.06 0.07 -0.40 0.22 -0.19 -0.26 0.06 -0.05 0.43 0.16 -0.07 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.02 0.02 -0.00 -0.02 -0.01 0.03 -0.04 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.03 -0.00 0.03 0.02 -0.07 0.08 -0.07 0.04 -0.01 0.02 0.00 -0.00 0.04 0.03 -0.02 0.00 0.03 -0.10 0.01 -0.00 0.07 0.04 -0.04 0.02 -0.05 0.00 -0.00 -0.04 -0.04 0.02 0.04 0.00 -0.00 -0.02 -0.03 0.03 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.24 0.23 -0.11 -0.05 -0.18 0.12 0.19 0.02 -0.13 0.06 0.05 0.21 -0.10 -0.06 0.12 -0.18 -0.02 0.13 0.21 0.04 0.13 -0.08 -0.14 -0.25 0.12 0.06 -0.05 0.03 -0.12 -0.33 0.18 -0.13 -0.13 0.02 -0.02 0.42 0.15 -0.06 -0.11 -0.05 0.05 0.04 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.04 -0.01 -0.04 -0.05 0.02 -0.01 0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.20 0.17 -0.03 -0.02 0.05 -0.02 0.02 -0.00 -0.00 -0.06 -0.06 0.06 -0.04 -0.02 0.02 -0.01 -0.05 0.01 0.03 0.04 -0.02 0.00 0.00 0.07 -0.00 0.02 -0.01 0.02 -0.01 -0.07 0.01 -0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.21 0.09 -0.09 -0.20 -0.09 0.10 0.33 -0.02 0.13 -0.07 -0.10 0.00 -0.05 -0.03 0.14 -0.06 -0.05 0.08 0.07 0.01 -0.01 -0.05 -0.05 -0.16 0.03 0.05 0.03 -0.01 -0.08 0.34 -0.20 0.06 -0.07 0.06 -0.04 -0.57 -0.18 0.07 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.00 0.02 0.01 0.05 -0.10 0.12 0.02 0.04 -0.05 -0.06 0.01 -0.02 -0.03 -0.08 0.08 0.02 -0.04 0.03 -0.02 0.03 -0.02 -0.04 0.05 -0.05 0.03 -0.03 0.01 -0.01 0.01 -0.04 0.01 -0.01 0.03 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.06 0.06 -0.06 0.00 -0.01 0.00 -0.04 -0.00 0.00 0.02 -0.11 0.11 0.01 0.15 -0.04 -0.12 -0.30 0.00 0.26 -0.31 -0.23 -0.33 0.24 0.25 0.11 -0.06 -0.03 -0.03 0.06 0.04 0.07 -0.04 -0.07 -0.10 0.05 0.02 -0.02 0.01 -0.05 -0.15 0.10 -0.07 -0.02 0.01 -0.00 0.07 0.03 -0.02 0.36 0.10 -0.13 -0.20 -0.10 0.13 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.02 0.01 0.01 0.03 -0.06 0.02 -0.05 0.02 -0.01 0.02 0.01 0.02 -0.02 -0.22 -0.03 -0.07 0.02 -0.04 -0.01 0.01 0.01 -0.01 0.04 0.02 0.04 0.24 -0.03 0.03 -0.00 0.02 -0.00 -0.01 -0.01 0.00 0.06 0.00 0.00 0.06 -0.02 0.01 -0.10 -0.02 0.01 -0.08 0.04 -0.03 -0.01 -0.03 0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.04 0.02 -0.05 0.10 0.33 0.03 -0.12 -0.32 0.01 0.03 -0.02 0.03 0.22 -0.10 -0.13 -0.00 -0.01 0.01 -0.02 0.01 0.00 0.04 0.01 -0.01 0.02 0.02 -0.01 -0.03 0.01 0.01 0.01 0.03 -0.00 -0.40 0.17 -0.11 -0.53 -0.12 0.04 0.10 -0.01 0.01 -0.05 -0.04 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.12 0.02 -0.02 0.07 -0.02 0.02 -0.02 0.07 -0.08 0.01 -0.01 0.00 -0.02 0.04 -0.00 -0.00 -0.01 0.02 0.07 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.04 0.05 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.00 0.04 0.05 -0.08 -0.28 -0.01 0.12 0.25 0.01 0.06 -0.02 -0.00 0.08 -0.01 -0.01 -0.04 0.01 0.00 0.03 -0.01 -0.01 -0.04 0.00 0.02 0.01 -0.02 0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.04 -0.02 0.01 0.05 0.01 -0.00 0.67 0.07 -0.07 -0.38 -0.27 0.32 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.04 -0.02 0.02 -0.06 0.04 -0.03 0.02 -0.02 0.02 0.01 0.02 -0.02 0.08 0.10 0.04 0.04 -0.08 0.01 0.02 0.03 -0.04 0.04 -0.04 -0.01 -0.07 0.03 -0.02 0.01 0.03 -0.03 -0.00 -0.01 0.03 -0.03 -0.01 0.00 -0.00 -0.01 0.00 0.03 0.00 0.00 0.01 -0.02 0.01 -0.02 -0.02 0.03 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.04 -0.14 -0.19 0.18 0.63 0.02 -0.26 -0.51 -0.04 0.01 0.07 0.03 0.07 -0.07 -0.06 0.13 -0.03 -0.02 -0.08 0.02 0.03 0.08 -0.01 -0.05 -0.05 0.05 0.01 -0.02 0.00 -0.02 0.09 -0.07 0.03 0.09 -0.04 0.02 0.08 0.01 0.00 0.15 0.01 0.00 -0.07 -0.07 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 -0.07 0.00 -0.00 -0.09 0.01 -0.01 0.03 0.04 -0.04 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.04 -0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.02 0.01 0.04 0.00 0.00 0.03 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.03 0.06 -0.03 0.07 -0.05 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.19 -0.08 -0.05 -0.06 0.03 0.00 0.03 0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.44 0.32 -0.20 0.49 -0.29 0.18 -0.18 -0.05 0.02 0.07 0.01 -0.01 0.35 0.13 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.09 0.01 -0.01 0.14 -0.01 0.02 -0.02 -0.06 0.07 -0.02 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.04 -0.00 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.03 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 -0.03 -0.00 -0.00 -0.02 0.01 -0.01 0.03 0.07 -0.04 -0.11 0.08 -0.09 0.00 0.02 -0.04 0.02 0.06 0.01 0.01 0.03 -0.00 -0.22 0.12 0.07 0.10 -0.07 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.35 0.24 -0.15 0.39 -0.24 0.15 -0.17 -0.06 0.02 -0.14 -0.01 0.01 -0.50 -0.18 0.21 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.03 -0.04 0.01 0.00 -0.00 0.00 -0.01 -0.06 0.03 -0.04 0.00 -0.02 0.03 -0.01 0.07 0.03 0.02 -0.01 -0.02 0.03 -0.02 -0.03 0.02 -0.01 0.03 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.00 0.01 -0.01 -0.06 0.21 -0.43 0.04 -0.04 0.06 0.04 0.20 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.54 0.09 -0.16 -0.48 -0.09 0.18 0.14 -0.10 -0.14 -0.15 0.10 0.05 -0.03 0.02 -0.12 -0.03 0.04 -0.01 0.02 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.02 0.02 0.00 0.01 -0.02 0.02 -0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.01 -0.08 -0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 -0.00 0.03 -0.01 0.04 0.28 -0.14 -0.03 0.00 -0.01 0.03 -0.01 0.05 -0.12 -0.10 0.04 0.11 -0.12 0.07 0.12 -0.12 0.07 -0.16 -0.09 0.04 0.02 -0.00 0.01 0.01 0.18 -0.09 0.02 -0.02 0.02 0.02 0.18 -0.12 -0.03 -0.19 0.05 0.02 0.03 0.01 -0.05 -0.03 -0.01 0.03 0.02 0.04 0.42 0.09 -0.13 -0.37 -0.08 0.14 0.10 -0.08 -0.11 -0.11 0.07 0.03 -0.03 0.02 -0.09 0.19 -0.17 0.11 -0.24 0.11 -0.06 0.14 0.02 -0.01 0.07 -0.00 -0.00 0.09 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.12 0.05 -0.06 0.03 -0.05 0.05 0.13 -0.08 0.10 -0.00 -0.02 0.00 0.01 0.03 -0.04 -0.01 0.06 -0.01 0.05 -0.01 0.03 -0.00 0.01 -0.00 -0.02 -0.02 0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.11 0.06 -0.07 -0.00 0.00 -0.00 0.02 0.06 -0.07 -0.02 -0.19 0.18 -0.12 -0.34 0.01 -0.05 -0.31 0.04 0.49 -0.24 -0.15 -0.36 0.17 0.03 0.18 0.04 -0.06 -0.06 -0.05 0.01 -0.03 -0.04 -0.02 -0.06 -0.00 0.02 -0.00 0.02 -0.03 0.02 -0.01 0.01 -0.03 0.02 -0.01 0.03 0.01 -0.00 -0.19 0.06 -0.07 -0.13 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.05 0.00 -0.00 -0.01 -0.01 0.02 0.06 -0.03 0.04 -0.00 -0.03 0.05 -0.04 -0.07 0.05 0.01 -0.10 0.02 0.02 0.01 -0.00 0.00 0.01 -0.01 0.04 0.05 -0.02 -0.03 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.05 0.03 -0.04 0.00 0.00 -0.00 0.03 0.02 -0.03 0.14 0.44 -0.08 0.16 0.48 -0.05 0.07 0.49 -0.06 0.19 -0.12 -0.08 -0.11 0.08 0.05 -0.28 -0.06 0.09 0.00 0.08 0.04 0.10 0.07 0.00 0.11 0.04 -0.05 -0.00 -0.03 0.03 0.01 -0.01 -0.00 -0.05 0.04 -0.02 0.07 0.03 -0.01 -0.01 0.05 -0.05 -0.04 -0.03 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.02 0.01 -0.01 0.01 0.04 -0.00 -0.08 -0.03 -0.08 -0.00 0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.08 0.05 -0.01 -0.01 -0.04 0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.02 0.00 -0.00 0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.28 0.22 0.71 -0.01 -0.01 0.00 -0.01 -0.12 0.04 -0.02 0.04 0.02 -0.03 0.00 0.01 -0.05 0.03 0.02 -0.48 -0.13 0.16 0.11 0.03 0.01 -0.00 0.13 -0.04 -0.08 0.02 -0.02 0.01 -0.01 0.00 0.05 -0.04 0.02 -0.05 -0.03 0.01 -0.03 -0.02 0.03 0.02 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.01 0.06 0.01 0.03 -0.02 -0.03 0.03 0.02 0.00 0.00 0.00 0.13 0.04 -0.05 0.02 -0.05 -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 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.24 -0.17 -0.37 -0.06 -0.26 0.07 -0.03 -0.07 -0.02 0.07 -0.11 -0.05 0.14 -0.08 -0.11 -0.43 -0.17 0.15 -0.38 -0.11 0.13 -0.09 0.07 0.21 -0.20 0.13 -0.05 -0.22 0.15 0.11 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.03 0.01 -0.02 -0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.02 -0.09 0.10 -0.15 -0.01 0.02 0.08 -0.03 0.04 -0.01 0.02 -0.03 -0.00 0.01 -0.03 -0.00 0.01 0.00 0.02 -0.01 -0.05 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.04 -0.00 -0.00 0.04 -0.00 0.00 -0.13 0.07 -0.08 0.00 0.03 -0.01 0.17 0.05 -0.06 0.02 -0.04 0.13 -0.00 0.00 0.01 0.00 -0.06 0.02 -0.41 0.38 0.18 0.34 -0.10 0.16 0.05 0.02 -0.02 -0.05 -0.03 0.01 -0.01 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.03 0.01 0.07 -0.08 0.04 -0.13 -0.07 0.03 0.40 0.17 -0.19 -0.14 -0.18 0.19 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.06 0.00 0.01 0.00 0.01 0.02 0.00 -0.00 -0.00 0.10 -0.09 -0.07 0.02 -0.01 0.01 0.03 0.00 -0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.08 -0.09 -0.09 0.00 0.00 0.03 0.02 0.01 0.00 -0.27 0.45 0.19 -0.48 0.30 0.48 -0.10 -0.04 0.03 -0.07 -0.02 0.03 -0.07 0.01 0.08 -0.11 0.03 -0.00 -0.08 0.06 0.05 -0.02 0.03 -0.02 -0.06 0.05 -0.03 0.05 0.04 -0.02 -0.07 -0.02 0.03 0.03 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 -0.02 0.02 -0.01 0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.05 0.03 -0.00 -0.03 0.04 0.01 0.00 -0.01 0.03 -0.01 -0.01 -0.04 0.10 -0.05 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.17 -0.05 0.03 -0.11 -0.05 0.02 -0.16 -0.03 0.01 0.16 -0.03 0.02 0.03 -0.01 0.01 0.00 0.16 -0.08 -0.03 -0.01 0.01 -0.02 0.10 -0.20 -0.01 -0.08 0.01 -0.02 0.02 -0.02 0.03 -0.01 -0.01 -0.23 0.13 0.11 -0.07 -0.03 0.02 0.07 0.04 -0.01 0.02 0.01 -0.01 0.05 0.00 -0.01 0.02 -0.02 -0.01 0.02 -0.15 0.08 0.28 -0.33 0.19 -0.55 -0.31 0.14 -0.09 -0.03 0.03 0.03 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 -0.05 0.04 0.02 0.06 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.11 0.02 0.05 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.15 -0.20 -0.09 -0.36 0.04 -0.10 -0.16 -0.02 -0.04 0.08 0.03 -0.02 0.02 0.06 -0.12 -0.06 0.05 -0.01 0.00 0.00 0.34 0.04 -0.29 0.52 0.03 -0.06 0.27 -0.28 -0.26 -0.00 0.02 -0.01 -0.02 0.03 -0.02 0.04 0.03 -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 0.01 0.00 -0.01 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.04 -0.14 0.04 0.02 0.07 -0.03 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.06 0.03 0.02 0.06 -0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.25 0.63 -0.12 -0.08 -0.32 0.05 -0.11 -0.19 -0.03 0.00 0.05 0.01 0.02 -0.01 0.02 0.11 0.06 -0.02 0.29 0.15 -0.09 -0.18 -0.00 0.18 -0.24 0.03 -0.01 -0.16 0.16 0.10 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.02 -0.01 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 0.03 0.02 -0.04 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.02 0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.60 0.41 -0.07 0.30 -0.07 0.50 -0.09 0.19 -0.08 -0.00 0.13 0.18 -0.01 -0.05 -0.05 0.02 -0.06 0.02 -0.03 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.04 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 0.01 0.00 0.00 -0.00 0.00 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.03 0.00 -0.19 -0.13 0.02 -0.09 0.02 -0.16 -0.25 0.54 -0.24 0.02 0.39 0.52 -0.04 -0.12 -0.12 0.05 -0.15 0.06 -0.08 0.07 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.24 0.12 -0.13 -0.13 -0.04 0.05 -0.06 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.04 -0.03 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.11 -0.10 0.12 -0.02 0.01 -0.01 0.13 0.04 -0.05 -0.01 -0.02 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.00 0.09 -0.28 -0.06 -0.66 0.20 -0.15 -0.01 0.02 -0.01 0.00 0.01 0.02 0.02 0.03 0.02 -0.02 0.02 -0.01 0.02 -0.02 0.01 -0.08 0.05 -0.03 -0.08 0.04 -0.02 -0.08 -0.02 0.01 0.28 -0.07 0.07 -0.18 -0.19 0.22 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.08 -0.15 -0.16 0.01 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.00 0.03 0.01 -0.03 -0.05 0.03 0.04 0.44 0.29 -0.04 -0.35 -0.24 0.12 0.28 -0.17 0.59 0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.16 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 -0.11 0.05 -0.10 0.09 -0.05 -0.11 0.12 -0.07 -0.08 -0.07 0.04 -0.01 -0.01 0.01 0.12 -0.04 0.03 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 0.01 0.03 -0.01 -0.01 -0.08 0.03 0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.03 0.02 -0.01 -0.02 0.01 -0.04 0.47 -0.28 0.17 0.47 -0.25 0.16 0.45 0.11 -0.04 0.03 -0.01 0.01 -0.03 -0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -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 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 -0.00 0.01 -0.05 -0.04 0.01 -0.01 0.01 0.01 0.00 0.02 -0.01 0.01 0.01 0.18 -0.10 0.09 0.12 0.13 0.08 0.38 0.45 -0.12 0.59 -0.23 0.23 -0.23 -0.22 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.05 0.01 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 0.03 0.07 0.68 0.65 -0.11 0.16 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 0.03 0.01 0.14 0.10 0.01 -0.08 -0.02 0.01 0.10 -0.07 0.13 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.12 0.01 -0.01 -0.10 -0.05 0.06 -0.18 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 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 0.30 0.01 -0.01 -0.00 0.00 -0.00 0.22 0.10 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.19 0.05 -0.03 0.13 -0.05 0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.57 -0.13 0.16 -0.36 -0.30 0.35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.06 -0.31 0.16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.18 0.16 -0.08 -0.03 0.20 -0.11 0.00 -0.19 0.10 -0.24 -0.24 0.12 0.00 0.00 -0.00 0.11 0.37 -0.19 -0.00 -0.00 0.00 0.02 0.02 0.03 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.02 0.01 0.01 0.02 -0.02 -0.03 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.36 -0.03 0.04 -0.20 -0.09 0.04 0.46 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.22 0.06 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.27 0.02 0.00 0.34 -0.15 0.09 -0.28 0.14 -0.09 -0.30 -0.00 -0.01 0.00 0.00 -0.00 0.14 -0.07 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.33 0.30 -0.18 0.28 -0.23 0.13 0.25 0.22 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.03 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.77 -0.35 -0.25 -0.11 0.03 0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.11 0.27 -0.14 0.22 -0.19 0.02 -0.02 0.02 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.34 0.15 0.11 0.07 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 0.26 0.59 -0.22 0.37 -0.31 -0.07 0.11 -0.09 0.02 0.04 0.11 -0.17 -0.23 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.05 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.15 0.07 0.05 -0.16 0.04 0.01 0.03 -0.02 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.08 0.18 -0.09 0.14 -0.11 0.25 -0.39 0.31 -0.07 -0.16 -0.41 0.35 0.47 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 -0.03 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.02 0.83 -0.22 -0.07 -0.12 0.08 0.41 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 0.08 0.01 -0.01 0.01 0.02 -0.03 0.02 -0.02 -0.05 -0.12 0.11 0.14 -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 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.08 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.01 -0.08 0.02 0.01 0.01 -0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.10 0.27 0.57 0.30 -0.52 0.41 -0.06 0.10 -0.08 -0.02 -0.05 -0.13 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.09 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 0.03 -0.02 -0.11 0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.06 0.10 -0.08 -0.30 0.44 -0.36 0.03 0.07 0.23 0.43 0.55 -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 -0.04 -0.02 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.21 -0.24 0.79 0.20 0.46 -0.11 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.03 -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 -0.03 0.01 0.01 -0.14 0.04 0.00 -0.10 0.06 0.37 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.06 0.12 0.04 -0.07 0.06 0.18 -0.29 0.21 0.10 0.28 0.71 0.10 0.14 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.05 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.03 0.02 -0.39 0.11 0.02 -0.21 0.13 0.76 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.04 -0.03 0.05 -0.04 -0.12 0.19 -0.14 -0.04 -0.12 -0.30 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.08 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.13 0.13 -0.47 0.34 0.77 -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 0.01 -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 0.03 0.04 -0.02 0.00 0.00 -0.00 0.02 -0.05 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.39 -0.46 0.23 -0.02 -0.03 0.01 -0.28 0.61 -0.34 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.05 -0.06 0.03 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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 0.13 -0.06 0.58 0.69 -0.33 -0.07 0.16 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.05 0.02 0.01 0.02 -0.01 0.02 -0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.45 0.53 -0.26 -0.16 -0.19 0.09 -0.23 0.50 -0.28 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.05 0.72 -0.45 0.51 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.06 -0.07 -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 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.24 -0.63 0.73 -0.05 0.03 -0.03 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 327.05413 0.99989 0.0147 0.00318 -0.01478 0.99959 0.02463 -0.00281 -0.02468 0.99969 asymmetric 1 0.02361 0.00740 0.00647 0.49205 0.15420 0.13473 730333.2 41.52 54.09 59.66 91.90 98.95 118.79 143.18 162.65 215.36 235.88 248.34 266.24 302.84 351.35 373.75 391.57 404.31 486.05 528.15 542.72 570.51 579.15 664.36 716.10 741.83 828.46 851.73 871.51 920.11 964.09 977.11 994.82 1031.40 1076.73 1121.94 1142.83 1176.91 1216.88 1248.70 1268.53 1274.23 1285.46 1297.45 1360.99 1365.99 1397.89 1415.71 1423.71 1462.15 1473.79 1486.98 1522.48 1549.85 1598.93 1605.38 1615.12 1645.63 1668.17 1682.51 1703.24 1749.30 1754.95 1773.25 1784.31 1847.85 1852.47 1873.07 1881.74 1925.45 1948.35 1973.28 1990.29 2002.45 2010.25 2022.18 2033.14 2056.96 2109.09 2109.94 2130.95 2143.86 2146.25 2151.30 2175.93 2206.91 2290.39 2328.84 4334.33 4358.86 4369.20 4389.21 4399.31 4450.44 4456.61 4477.48 4481.92 4549.16 4604.91 4619.93 4623.05 4672.31 4701.70 0.278169 0.297164 0.298108 0.228763 -1777.664463 -1777.645468 -1777.644524 -1777.713869 186.473 71.323 145.949 0.000 0.000 0.000 0.889 2.981 43.250 0.889 2.981 34.707 184.696 65.361 67.991 1 0.593 1.984 5.906 2 0.594 1.982 5.382 3 0.594 1.981 5.188 4 0.597 1.972 4.334 5 0.598 1.969 4.188 6 0.600 1.961 3.829 7 0.604 1.949 3.464 8 0.607 1.939 3.216 9 0.618 1.903 2.676 10 0.623 1.887 2.504 11 0.626 1.876 2.407 12 0.631 1.860 2.277 13 0.643 1.825 2.039 14 0.660 1.772 1.772 15 0.668 1.746 1.663 16 0.675 1.725 1.582 17 0.681 1.709 1.528 18 0.718 1.600 1.222 19 0.740 1.540 1.092 20 0.748 1.519 1.050 21 0.763 1.478 0.976 22 0.768 1.465 0.953 23 0.819 1.335 0.761 24 0.853 1.255 0.664 25 0.871 1.215 0.620 26 0.932 1.084 0.493 27 0.949 1.049 0.464 28 0.964 1.020 0.440 0.531156e+23 22.725222 52.326758 0.266165e+08 7.425152 17.097043 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.858395e+07 6.933687 15.965405 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9426318 6.135E-9 7.624E-6 0.2781692 0.297164 -1777.6454679 -1777.6445237 -1777.7138687 4.2952578,-8.0975304,3.8022726,13.3299996,1.4557846,-1.8899763 C01[X(C14H15Cl2N3O2)] -0.3103179 -1.0636944 -1.7267345 -0.0732857 0.0257427 -0.0303218 0.0485503 -0.2012778 -0.2339875 0.0151121 -0.2471587 -0.9801067 -0.6957881 0.500091 0.2100056 0.5027603 -0.4991747 -0.1832437 0.1858632 -0.1669156 -0.2067122 -1.4810129 -0.221433 -0.224427 -0.2766089 -0.8176843 -0.0798448 -0.2285282 0.0152935 -0.8312033 -1.5490659 -0.0926632 0.1805309 -0.1610168 -0.6576552 0.0689505 0.1539676 0.0350631 -0.8077014 -0.5536182 0.4033229 0.048336 0.3579942 -0.5734394 -0.0905783 0.1638814 -0.1809812 -0.0232928 -0.2601889 -0.0103467 -0.131012 0.0839129 -0.3533372 0.1283694 -0.3425514 0.4174241 -0.4111528 -0.6833464 0.3277667 0.1065875 0.2311307 -0.6739168 -0.0027534 0.1325582 -0.1336015 -0.711579 1.6764557 -0.0826803 -0.0450521 -0.0938839 1.054199 0.0014499 -0.0302548 0.0357528 1.0288966 0.8691176 0.2272918 0.1251619 0.3586532 0.5724551 0.0739216 -0.1139764 -0.057827 0.3508907 0.9403574 0.0817508 -0.0621015 0.0760213 0.3864249 -0.0509169 0.2086266 0.0316015 0.2106474 0.3332424 -0.2951009 -0.0765371 -0.3165207 0.4487376 0.10015 -0.0922738 0.099085 0.1723918 -0.1979325 -0.0436472 -0.0248981 0.1197832 -0.2513033 -0.0924816 -0.0745933 -0.0563863 -0.370329 0.0786884 -0.0166979 -0.03416 -0.0098841 0.1626981 -0.0055774 -0.0518525 -0.0097213 0.1503096 0.0461675 0.033327 -0.0307842 0.0286496 0.0105824 0.0102204 -0.0367481 -0.002597 0.0580516 0.1601121 -0.1600262 -0.0803412 -0.1046833 0.179353 0.4146306 0.0980401 0.3246527 1.3496853 -0.0658079 -0.0504739 -0.0106586 -0.0511146 -0.0602962 0.0519843 -0.0698106 0.0985939 0.0488386 -0.2840393 0.1735166 0.1771151 0.1589095 -0.2688992 -0.2114902 0.1288182 -0.1813506 -0.3832315 -0.3219756 0.1408299 0.0003412 0.1499948 -0.2326262 0.0209616 0.0333934 -0.0119408 -0.0522575 0.5537072 -0.4984796 -0.0172934 -0.4159779 0.576182 0.0345247 0.0477198 -0.0833287 0.1510562 0.9268042 -0.7585668 -0.2234388 -0.7663124 0.613612 0.2554771 -0.2618557 0.2840601 0.3501751 0.1586682 -0.0952821 -0.0069193 -0.151523 0.1195563 -0.1614344 -0.0088846 -0.1094876 0.6497961 -0.060645 0.1157584 0.005833 0.0246643 -0.1941561 -0.0498576 0.011174 -0.03293 0.005918 -0.1215396 0.0725898 0.0402946 0.1301542 -0.060012 -0.0683478 0.01985 -0.0375661 0.053881 0.0051845 -0.041428 0.0154203 -0.0978785 -0.0707382 0.0999592 0.0517004 0.0664176 0.053199 0.0447933 0.0736541 0.0462722 -0.0092507 0.0183489 0.0313263 0.0939386 0.0169466 0.0135919 0.0279436 0.0610942 -0.0060936 0.0021392 0.0763397 -0.0287321 -0.0758211 -0.0417396 0.043241 -0.0692688 -0.1047397 0.0119165 -0.083724 -0.0802729 0.0515601 0.0428875 0.0732942 0.0675768 0.0327701 0.0532923 0.0600028 0.0612387 0.0254659 -0.0364829 0.0088104 -0.0710743 -0.1815592 0.0933169 0.0284744 0.05828 0.0300898 0.0241793 -0.0379526 0.0721055 -0.0808055 -0.1522898 -0.0298623 -0.1196792 0.0711443 -0.0742028 -0.0698547 0.0388277 0.0748232 0.0516506 0.0829693 -0.1186702 0.0566366 -0.1469473 0.0471236 0.0487869 0.0105705 -0.1544255 0.0253318 0.0006103 0.1279638 0.0239671 -0.0637569 0.017672 0.1419939 0.0150097 -0.0703633 0.0104406 0.0543436 0.100975 0.0487688 -0.0415786 0.049369 0.1525609 0.0047462 -0.0384274 0.0047294 0.0903772 0.1310873 0.0424661 0.0212114 0.044792 0.1389253 -0.0568047 0.0205349 -0.0553836 0.0124687 0.1461475 0.043885 0.0235656 0.0406613 0.171746 -0.006306 0.0377075 -0.0181502 0.0733593 0.1125446 0.0570186 0.0543027 0.0483177 0.1424971 -0.0158479 0.0488542 -0.0113919 0.0391399 291.8672374|-69.0652407|259.1698325|-4.8885023|23.5597352|292.108498 0.000005073 0.000001131 -0.000005491 0.000000025 0.000005720 -0.000004527 -0.000018700 -0.000004756 -0.000018300 -0.000008937 -0.000006304 0.000004663 -0.000004420 -0.000005771 0.000015592 0.000012703 -0.000013244 -0.000003285 -0.000004349 -0.000005500 -0.000003963 0.000022030 0.000013263 0.000019282 0.000016422 0.000001040 -0.000009398 0.000001194 0.000003385 0.000023361 0.000012789 -0.000004086 -0.000009194 0.000002583 -0.000005758 -0.000017154 -0.000009275 -0.000006649 0.000002775 -0.000005816 0.000004926 0.000002629 0.000008366 0.000003849 0.000006758 -0.000002043 0.000000628 0.000001018 -0.000005545 0.000008136 -0.000007823 -0.000003073 0.000003124 -0.000001364 -0.000006642 0.000014027 -0.000014215 0.000005215 0.000000556 -0.000005284 -0.000011927 0.000015469 0.000008365 0.000000655 0.000000845 0.000003067 0.000004979 -0.000001591 0.000001871 0.000007347 -0.000002822 -0.000000128 -0.000009813 -0.000001039 -0.000004444 -0.000005083 -0.000000371 -0.000001177 0.000001500 -0.000002587 0.000006875 -0.000002247 -0.000002099 0.000003520 0.000000155 -0.000003812 0.000003039 -0.000004182 -0.000006348 0.000002847 -0.000002188 -0.000005224 0.000006071 -0.000002246 0.000001805 0.000000912 0.000005893 0.000004093 -0.000004374 0.000000296 0.000000463 -0.000002899 -0.000002495 -0.000002655 -0.000000121 0.000001758 -0.000001845 0.000000493 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF141 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1271240737 36 36 36 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 -0.0444688799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384197 0.000000 4.601190 6.701520 0.000000 3.049716 6.752044 2.274468 0.000000 4.514468 8.227166 2.840899 2.921559 0.000000 4.616920 9.029860 3.787473 3.102406 1.360369 0.000000 6.615483 10.305432 4.221158 4.621765 2.190387 2.258825 0.000000 3.216835 6.101296 1.410956 1.427460 2.487933 3.267459 4.413694 0.000000 5.081971 7.178852 1.449648 2.319684 3.803709 4.393651 4.873478 2.301861 0.000000 4.436732 7.631467 2.288566 1.440358 3.486434 3.609396 4.607796 2.329204 1.521492 0.000000 3.456288 6.796520 2.381531 2.455539 1.450661 2.459385 3.602237 1.541192 3.561203 3.434190 0.000000 2.778519 4.563366 2.436729 2.429812 3.826952 4.623413 5.862747 1.539249 3.175184 3.422139 2.523748 0.000000 6.577182 8.398826 2.442731 3.705692 4.539811 5.125096 4.972464 3.641102 1.520613 2.607019 4.636303 4.577537 0.000000 7.163827 9.498784 2.962773 4.232287 4.115467 4.624716 3.891950 4.126868 2.582976 3.216524 4.659098 5.362010 1.529864 0.000000 1.765163 4.013628 3.758043 3.017733 4.591903 5.147165 6.744446 2.599665 4.345084 4.242683 3.249674 1.401130 5.823368 6.617608 0.000000 4.046686 4.015963 2.737442 3.562829 4.730603 5.720465 6.590494 2.527834 3.445851 4.200179 3.481852 1.398317 4.604826 5.540113 2.388175 0.000000 2.682934 2.720173 4.867868 4.341584 5.909824 6.517999 8.067217 3.879233 5.404259 5.463077 4.512688 2.442944 6.836981 7.762745 1.393166 2.775378 0.000000 4.544347 2.730146 4.119814 4.741976 6.018425 6.984448 7.935377 3.830810 4.701434 5.429522 4.684226 2.443149 5.818667 6.853087 2.781516 1.390382 2.421407 0.000000 5.819121 9.095423 3.203963 3.948233 1.345528 2.210214 1.324591 3.398758 4.148797 4.132889 2.517752 4.749860 4.446997 3.642479 5.707468 5.384085 6.972373 6.704923 0.000000 3.985123 1.761729 4.991201 5.035163 6.501179 7.306577 8.574100 4.339652 5.530899 5.946174 5.086815 2.801669 6.814818 7.844133 2.393533 2.388341 1.388474 1.388468 7.384953 0.000000 5.934056 10.204365 4.440652 4.133431 2.094552 1.321098 1.362405 4.275660 4.945254 4.267855 3.492874 5.728001 5.313911 4.450818 6.389765 6.694867 7.761230 8.016101 2.101169 8.465317 0.000000 5.054257 6.464779 2.074009 2.718150 4.667506 5.282381 5.927325 2.684039 1.096905 2.147685 4.144378 3.010118 2.151755 3.507592 4.090525 3.034537 4.939242 4.095766 5.120429 4.921211 5.956488 0.000000 5.043899 8.617677 2.760897 2.079467 3.196135 3.075444 3.857997 2.907242 2.187685 1.093158 3.600380 4.243424 2.773118 2.847339 5.066705 5.066214 6.362862 6.361800 3.666994 6.901087 3.467862 3.062681 0.000000 4.674433 7.781977 3.233223 2.062473 4.501106 4.456113 5.580705 3.176465 2.191312 1.090485 4.380268 3.967383 3.134787 3.942243 4.575396 4.717688 5.678511 5.795565 5.196720 6.192768 5.118392 2.397558 1.788076 0.000000 4.109778 6.607833 2.621462 3.374397 2.069334 3.300560 3.929500 2.150970 4.013203 4.238953 1.090257 2.737925 4.944568 4.940305 3.568595 3.317545 4.630382 4.436297 2.672317 4.974123 4.136560 4.523991 4.444552 5.215939 0.000000 2.752260 6.674030 3.329054 2.747784 2.068609 2.613583 4.210299 2.172923 4.373909 3.988598 1.087369 2.756583 5.574108 5.645366 2.984769 3.911463 4.220613 4.928208 3.297030 5.034803 3.821980 4.848283 4.181367 4.793575 1.772518 0.000000 7.052828 8.895154 3.360249 4.148682 5.369780 5.761252 5.718355 4.387258 2.114597 2.838587 5.495124 5.252363 1.095951 2.169263 6.386670 5.315880 7.362887 6.442454 5.347882 7.367646 5.921531 2.464341 2.997352 2.993473 5.913492 6.353449 0.000000 7.072380 8.175540 2.745671 4.420175 5.142722 5.919370 5.623677 4.073533 2.128263 3.504854 5.074572 4.755791 1.094928 2.158967 6.073230 4.454079 6.935342 5.551215 4.954202 6.693117 6.126836 2.387124 3.806851 4.008515 5.170596 6.058922 1.752925 0.000000 6.982219 9.917729 3.314593 4.004389 3.844659 4.037976 3.419858 4.193335 2.873451 2.950263 4.611616 5.578274 2.191960 1.092631 6.707144 6.006744 7.949536 7.358663 3.469438 8.212883 3.749173 3.890233 2.247854 3.635829 5.089578 5.488674 2.553183 3.084621 0.000000 7.013694 9.264224 2.693997 4.298267 3.560392 4.303145 3.315284 3.874846 2.878172 3.605189 4.125929 5.113750 2.177078 1.091386 6.411754 5.249447 7.552159 6.578557 2.875298 7.603542 4.116407 3.826860 3.271383 4.511802 4.224180 5.169340 3.081143 2.510542 1.765253 0.000000 8.247087 10.360568 3.970416 5.298401 5.111878 5.589021 4.573612 5.195920 3.509536 4.198497 5.711715 6.372881 2.162669 1.093691 7.654805 6.427288 8.756938 7.690368 4.474998 8.752589 5.248558 4.304155 3.799722 4.797743 5.919624 6.713817 2.487673 2.487066 1.763567 1.765562 0.000000 4.912867 4.867592 2.315300 3.805983 4.655080 5.753945 6.259652 2.682795 3.051010 4.132940 3.617854 2.137498 3.929622 4.833254 3.368634 1.081891 3.857266 2.137691 5.051624 3.368217 6.557684 2.734687 4.908053 4.750255 3.333205 4.300837 4.726642 3.607136 5.450620 4.500281 5.631685 0.000000 2.787238 2.862568 5.844879 5.039149 6.628826 7.099597 8.810603 4.750935 6.333767 6.224743 5.264304 3.419391 7.800848 8.713527 2.152988 3.856976 1.081606 3.402589 7.770757 2.153800 8.387619 5.872068 7.099149 6.347322 5.444914 4.788222 8.275547 7.954634 8.825869 8.524289 9.726918 4.938863 0.000000 5.626481 2.879132 4.715545 5.644377 6.800951 7.848462 8.596313 4.681580 5.245708 6.173260 5.524771 3.420538 6.163266 7.234366 3.863867 2.153759 3.403113 1.082359 7.341933 2.154138 8.803748 4.578249 7.098326 6.533225 5.150929 5.867581 6.777765 5.710045 7.864649 6.946442 7.967760 2.469292 4.298620 0.000000 6.285226 8.917738 3.150995 4.456877 2.131188 3.236177 2.153581 3.619223 4.241741 4.592367 2.838943 4.797557 4.390465 3.615942 5.887501 5.160450 7.043191 6.437573 1.078288 7.261690 3.158950 5.139680 4.275678 5.680319 2.590385 3.746606 5.397232 4.664713 3.754467 2.636940 4.346631 4.674363 7.917639 6.943200 0.000000 6.569075 11.108405 5.388186 4.836116 3.135702 2.101472 2.155208 5.192444 5.721280 4.874369 4.481719 6.640190 6.018225 5.096352 7.210274 7.667422 8.591861 8.982489 3.143278 9.373183 1.079512 6.731772 3.965118 5.584824 5.181850 4.687091 6.491171 6.906144 4.243815 4.904683 5.795829 7.558204 9.152972 9.796973 4.172678 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4920530 0.1542026 0.1347279 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= 568 RedAO= T EigKep= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94263184591 -1777.94263184610 -0.000000000189 -1777.94263185 2 1.772217941057e+03 -8.201411091513e+03 2.643172387496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT1581.700S Sat Aug 28 17:18:37 2021 GINC-CIBELES2-322 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF141 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9426318 RMSD=6.456e-09 Dipole=-0.3103176,-1.0636946,-1.726736 Quadrupole=4.2952569,-8.0975304,3.8022735,13.3299989,1.4557852,-1.8899777 PG=C01 [X(C14H15Cl2N3O2)] 0 1.6400167637 -0.5920639286 2.3889537261 0 4.1804516974 -3.4489786835 -1.4023267639 0 -1.302793885 0.383916957 -1.0107926018 0 -1.1320646818 -0.1823604945 1.1854285908 0 -0.9241493915 2.6769928312 0.622956816 0 -1.4202243 2.8273730777 1.8806926943 0 -2.5253726446 4.1589527647 0.4288542391 0 -0.394919114 0.3104772793 0.0667821125 0 -2.3621261298 -0.5687359607 -0.7429372546 0 -2.4869192433 -0.4362117049 0.7676257641 0 0.1366559699 1.7344422383 0.3217819867 0 0.7738706408 -0.6394865204 -0.2506880716 0 -3.5870688691 -0.2597863399 -1.5892991045 0 -4.1183853007 1.1714550155 -1.4906368157 0 1.7049281492 -1.0870758518 0.6958645338 0 0.9447914335 -1.0760080577 -1.5680812015 0 2.7469761016 -1.9465226205 0.3546924393 0 1.9749540723 -1.9323832647 -1.9403012542 0 -1.5975651239 3.4759466715 -0.2247640906 0 2.8656349568 -2.3609335732 -0.9651730303 0 -2.3751075911 3.7244919743 1.7113566258 0 -1.9918983494 -1.5721156331 -0.9865768177 0 -3.1243221126 0.401010342 1.0638874939 0 -2.829092648 -1.352747975 1.2493270618 0 0.6515353638 2.0762412382 -0.5764008402 0 0.8384201378 1.7324280683 1.1523806592 0 -4.3630215274 -0.9749209616 -1.2933467074 0 -3.3404049808 -0.4882803653 -2.631323333 0 -4.3971516983 1.4413570156 -0.4692241552 0 -3.3761156925 1.8928886651 -1.8366025953 0 -5.0090846144 1.2823095693 -2.1155571364 0 0.2446970216 -0.7356342865 -2.3194141986 0 3.4482563307 -2.2817648151 1.1068164439 0 2.0783140269 -2.2571857893 -2.9675895274 0 -1.379193214 3.5224884163 -1.2796823772 0 -2.9754343564 4.0800884524 2.5350703139 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF141 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.1271240737 36 36 36 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 -0.0444688799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384197 0.000000 4.601190 6.701520 0.000000 3.049716 6.752044 2.274468 0.000000 4.514468 8.227166 2.840899 2.921559 0.000000 4.616920 9.029860 3.787473 3.102406 1.360369 0.000000 6.615483 10.305432 4.221158 4.621765 2.190387 2.258825 0.000000 3.216835 6.101296 1.410956 1.427460 2.487933 3.267459 4.413694 0.000000 5.081971 7.178852 1.449648 2.319684 3.803709 4.393651 4.873478 2.301861 0.000000 4.436732 7.631467 2.288566 1.440358 3.486434 3.609396 4.607796 2.329204 1.521492 0.000000 3.456288 6.796520 2.381531 2.455539 1.450661 2.459385 3.602237 1.541192 3.561203 3.434190 0.000000 2.778519 4.563366 2.436729 2.429812 3.826952 4.623413 5.862747 1.539249 3.175184 3.422139 2.523748 0.000000 6.577182 8.398826 2.442731 3.705692 4.539811 5.125096 4.972464 3.641102 1.520613 2.607019 4.636303 4.577537 0.000000 7.163827 9.498784 2.962773 4.232287 4.115467 4.624716 3.891950 4.126868 2.582976 3.216524 4.659098 5.362010 1.529864 0.000000 1.765163 4.013628 3.758043 3.017733 4.591903 5.147165 6.744446 2.599665 4.345084 4.242683 3.249674 1.401130 5.823368 6.617608 0.000000 4.046686 4.015963 2.737442 3.562829 4.730603 5.720465 6.590494 2.527834 3.445851 4.200179 3.481852 1.398317 4.604826 5.540113 2.388175 0.000000 2.682934 2.720173 4.867868 4.341584 5.909824 6.517999 8.067217 3.879233 5.404259 5.463077 4.512688 2.442944 6.836981 7.762745 1.393166 2.775378 0.000000 4.544347 2.730146 4.119814 4.741976 6.018425 6.984448 7.935377 3.830810 4.701434 5.429522 4.684226 2.443149 5.818667 6.853087 2.781516 1.390382 2.421407 0.000000 5.819121 9.095423 3.203963 3.948233 1.345528 2.210214 1.324591 3.398758 4.148797 4.132889 2.517752 4.749860 4.446997 3.642479 5.707468 5.384085 6.972373 6.704923 0.000000 3.985123 1.761729 4.991201 5.035163 6.501179 7.306577 8.574100 4.339652 5.530899 5.946174 5.086815 2.801669 6.814818 7.844133 2.393533 2.388341 1.388474 1.388468 7.384953 0.000000 5.934056 10.204365 4.440652 4.133431 2.094552 1.321098 1.362405 4.275660 4.945254 4.267855 3.492874 5.728001 5.313911 4.450818 6.389765 6.694867 7.761230 8.016101 2.101169 8.465317 0.000000 5.054257 6.464779 2.074009 2.718150 4.667506 5.282381 5.927325 2.684039 1.096905 2.147685 4.144378 3.010118 2.151755 3.507592 4.090525 3.034537 4.939242 4.095766 5.120429 4.921211 5.956488 0.000000 5.043899 8.617677 2.760897 2.079467 3.196135 3.075444 3.857997 2.907242 2.187685 1.093158 3.600380 4.243424 2.773118 2.847339 5.066705 5.066214 6.362862 6.361800 3.666994 6.901087 3.467862 3.062681 0.000000 4.674433 7.781977 3.233223 2.062473 4.501106 4.456113 5.580705 3.176465 2.191312 1.090485 4.380268 3.967383 3.134787 3.942243 4.575396 4.717688 5.678511 5.795565 5.196720 6.192768 5.118392 2.397558 1.788076 0.000000 4.109778 6.607833 2.621462 3.374397 2.069334 3.300560 3.929500 2.150970 4.013203 4.238953 1.090257 2.737925 4.944568 4.940305 3.568595 3.317545 4.630382 4.436297 2.672317 4.974123 4.136560 4.523991 4.444552 5.215939 0.000000 2.752260 6.674030 3.329054 2.747784 2.068609 2.613583 4.210299 2.172923 4.373909 3.988598 1.087369 2.756583 5.574108 5.645366 2.984769 3.911463 4.220613 4.928208 3.297030 5.034803 3.821980 4.848283 4.181367 4.793575 1.772518 0.000000 7.052828 8.895154 3.360249 4.148682 5.369780 5.761252 5.718355 4.387258 2.114597 2.838587 5.495124 5.252363 1.095951 2.169263 6.386670 5.315880 7.362887 6.442454 5.347882 7.367646 5.921531 2.464341 2.997352 2.993473 5.913492 6.353449 0.000000 7.072380 8.175540 2.745671 4.420175 5.142722 5.919370 5.623677 4.073533 2.128263 3.504854 5.074572 4.755791 1.094928 2.158967 6.073230 4.454079 6.935342 5.551215 4.954202 6.693117 6.126836 2.387124 3.806851 4.008515 5.170596 6.058922 1.752925 0.000000 6.982219 9.917729 3.314593 4.004389 3.844659 4.037976 3.419858 4.193335 2.873451 2.950263 4.611616 5.578274 2.191960 1.092631 6.707144 6.006744 7.949536 7.358663 3.469438 8.212883 3.749173 3.890233 2.247854 3.635829 5.089578 5.488674 2.553183 3.084621 0.000000 7.013694 9.264224 2.693997 4.298267 3.560392 4.303145 3.315284 3.874846 2.878172 3.605189 4.125929 5.113750 2.177078 1.091386 6.411754 5.249447 7.552159 6.578557 2.875298 7.603542 4.116407 3.826860 3.271383 4.511802 4.224180 5.169340 3.081143 2.510542 1.765253 0.000000 8.247087 10.360568 3.970416 5.298401 5.111878 5.589021 4.573612 5.195920 3.509536 4.198497 5.711715 6.372881 2.162669 1.093691 7.654805 6.427288 8.756938 7.690368 4.474998 8.752589 5.248558 4.304155 3.799722 4.797743 5.919624 6.713817 2.487673 2.487066 1.763567 1.765562 0.000000 4.912867 4.867592 2.315300 3.805983 4.655080 5.753945 6.259652 2.682795 3.051010 4.132940 3.617854 2.137498 3.929622 4.833254 3.368634 1.081891 3.857266 2.137691 5.051624 3.368217 6.557684 2.734687 4.908053 4.750255 3.333205 4.300837 4.726642 3.607136 5.450620 4.500281 5.631685 0.000000 2.787238 2.862568 5.844879 5.039149 6.628826 7.099597 8.810603 4.750935 6.333767 6.224743 5.264304 3.419391 7.800848 8.713527 2.152988 3.856976 1.081606 3.402589 7.770757 2.153800 8.387619 5.872068 7.099149 6.347322 5.444914 4.788222 8.275547 7.954634 8.825869 8.524289 9.726918 4.938863 0.000000 5.626481 2.879132 4.715545 5.644377 6.800951 7.848462 8.596313 4.681580 5.245708 6.173260 5.524771 3.420538 6.163266 7.234366 3.863867 2.153759 3.403113 1.082359 7.341933 2.154138 8.803748 4.578249 7.098326 6.533225 5.150929 5.867581 6.777765 5.710045 7.864649 6.946442 7.967760 2.469292 4.298620 0.000000 6.285226 8.917738 3.150995 4.456877 2.131188 3.236177 2.153581 3.619223 4.241741 4.592367 2.838943 4.797557 4.390465 3.615942 5.887501 5.160450 7.043191 6.437573 1.078288 7.261690 3.158950 5.139680 4.275678 5.680319 2.590385 3.746606 5.397232 4.664713 3.754467 2.636940 4.346631 4.674363 7.917639 6.943200 0.000000 6.569075 11.108405 5.388186 4.836116 3.135702 2.101472 2.155208 5.192444 5.721280 4.874369 4.481719 6.640190 6.018225 5.096352 7.210274 7.667422 8.591861 8.982489 3.143278 9.373183 1.079512 6.731772 3.965118 5.584824 5.181850 4.687091 6.491171 6.906144 4.243815 4.904683 5.795829 7.558204 9.152972 9.796973 4.172678 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4920530 0.1542026 0.1347279 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= 568 RedAO= T EigKep= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.27D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94263184591 -1777.94263185 1 1.772217939382e+03 -8.201411089120e+03 2.643172386778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0036 247.79 0.0040 0.000 83 86 -0.39791 83 87 0.10149 84 86 -0.11048 85 86 0.16364 85 87 0.53318 -1777.75875420 2 Singlet-A 5.4350 228.12 0.0076 0.000 82 86 0.20056 84 86 0.63874 85 86 0.17755 3 Singlet-A 5.4803 226.24 0.1820 0.000 83 86 0.14801 83 87 0.25649 84 86 -0.15682 85 86 0.58766 85 87 -0.15597 4 Singlet-A 5.5593 223.02 0.0013 0.000 82 87 0.20272 84 87 0.66600 5 Singlet-A 5.7669 214.99 0.0019 0.000 85 88 0.52820 85 89 -0.44945 6 Singlet-A 5.9374 208.82 0.0318 0.000 81 86 0.35662 82 86 0.55661 84 86 -0.18514 7 Singlet-A 5.9846 207.17 0.5934 0.000 81 86 -0.16732 81 87 -0.13419 82 86 0.24418 83 86 0.43943 83 87 -0.21973 85 87 0.33445 8 Singlet-A 6.0259 205.75 0.2048 0.000 81 86 0.13464 81 87 -0.21646 82 87 -0.10271 83 86 0.21911 83 87 0.46905 83 88 -0.17850 83 89 0.12730 85 86 -0.20121 85 87 0.15254 9 Singlet-A 6.0452 205.10 0.0141 0.000 81 87 0.24862 82 87 0.58697 83 87 0.11020 83 88 -0.12499 84 87 -0.17734 10 Singlet-A 6.0518 204.87 0.0281 0.000 82 87 0.11891 83 87 0.20514 83 88 0.43914 83 89 -0.40260 84 88 0.15784 84 89 -0.11524 PT39185.200S Sat Aug 28 17:46:00 2021 GINC-CIBELES2-322 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF141 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9426318 RMSD=9.962e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.6400167637 -0.5920639286 2.3889537261 0 4.1804516974 -3.4489786835 -1.4023267639 0 -1.302793885 0.383916957 -1.0107926018 0 -1.1320646818 -0.1823604945 1.1854285908 0 -0.9241493915 2.6769928312 0.622956816 0 -1.4202243 2.8273730777 1.8806926943 0 -2.5253726446 4.1589527647 0.4288542391 0 -0.394919114 0.3104772793 0.0667821125 0 -2.3621261298 -0.5687359607 -0.7429372546 0 -2.4869192433 -0.4362117049 0.7676257641 0 0.1366559699 1.7344422383 0.3217819867 0 0.7738706408 -0.6394865204 -0.2506880716 0 -3.5870688691 -0.2597863399 -1.5892991045 0 -4.1183853007 1.1714550155 -1.4906368157 0 1.7049281492 -1.0870758518 0.6958645338 0 0.9447914335 -1.0760080577 -1.5680812015 0 2.7469761016 -1.9465226205 0.3546924393 0 1.9749540723 -1.9323832647 -1.9403012542 0 -1.5975651239 3.4759466715 -0.2247640906 0 2.8656349568 -2.3609335732 -0.9651730303 0 -2.3751075911 3.7244919743 1.7113566258 0 -1.9918983494 -1.5721156331 -0.9865768177 0 -3.1243221126 0.401010342 1.0638874939 0 -2.829092648 -1.352747975 1.2493270618 0 0.6515353638 2.0762412382 -0.5764008402 0 0.8384201378 1.7324280683 1.1523806592 0 -4.3630215274 -0.9749209616 -1.2933467074 0 -3.3404049808 -0.4882803653 -2.631323333 0 -4.3971516983 1.4413570156 -0.4692241552 0 -3.3761156925 1.8928886651 -1.8366025953 0 -5.0090846144 1.2823095693 -2.1155571364 0 0.2446970216 -0.7356342865 -2.3194141986 0 3.4482563307 -2.2817648151 1.1068164439 0 2.0783140269 -2.2571857893 -2.9675895274 0 -1.379193214 3.5224884163 -1.2796823772 0 -2.9754343564 4.0800884524 2.5350703139 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF14 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF141 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2008.1271240737 36 36 36 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 -0.0444688799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384197 0.000000 4.601190 6.701520 0.000000 3.049716 6.752044 2.274468 0.000000 4.514468 8.227166 2.840899 2.921559 0.000000 4.616920 9.029860 3.787473 3.102406 1.360369 0.000000 6.615483 10.305432 4.221158 4.621765 2.190387 2.258825 0.000000 3.216835 6.101296 1.410956 1.427460 2.487933 3.267459 4.413694 0.000000 5.081971 7.178852 1.449648 2.319684 3.803709 4.393651 4.873478 2.301861 0.000000 4.436732 7.631467 2.288566 1.440358 3.486434 3.609396 4.607796 2.329204 1.521492 0.000000 3.456288 6.796520 2.381531 2.455539 1.450661 2.459385 3.602237 1.541192 3.561203 3.434190 0.000000 2.778519 4.563366 2.436729 2.429812 3.826952 4.623413 5.862747 1.539249 3.175184 3.422139 2.523748 0.000000 6.577182 8.398826 2.442731 3.705692 4.539811 5.125096 4.972464 3.641102 1.520613 2.607019 4.636303 4.577537 0.000000 7.163827 9.498784 2.962773 4.232287 4.115467 4.624716 3.891950 4.126868 2.582976 3.216524 4.659098 5.362010 1.529864 0.000000 1.765163 4.013628 3.758043 3.017733 4.591903 5.147165 6.744446 2.599665 4.345084 4.242683 3.249674 1.401130 5.823368 6.617608 0.000000 4.046686 4.015963 2.737442 3.562829 4.730603 5.720465 6.590494 2.527834 3.445851 4.200179 3.481852 1.398317 4.604826 5.540113 2.388175 0.000000 2.682934 2.720173 4.867868 4.341584 5.909824 6.517999 8.067217 3.879233 5.404259 5.463077 4.512688 2.442944 6.836981 7.762745 1.393166 2.775378 0.000000 4.544347 2.730146 4.119814 4.741976 6.018425 6.984448 7.935377 3.830810 4.701434 5.429522 4.684226 2.443149 5.818667 6.853087 2.781516 1.390382 2.421407 0.000000 5.819121 9.095423 3.203963 3.948233 1.345528 2.210214 1.324591 3.398758 4.148797 4.132889 2.517752 4.749860 4.446997 3.642479 5.707468 5.384085 6.972373 6.704923 0.000000 3.985123 1.761729 4.991201 5.035163 6.501179 7.306577 8.574100 4.339652 5.530899 5.946174 5.086815 2.801669 6.814818 7.844133 2.393533 2.388341 1.388474 1.388468 7.384953 0.000000 5.934056 10.204365 4.440652 4.133431 2.094552 1.321098 1.362405 4.275660 4.945254 4.267855 3.492874 5.728001 5.313911 4.450818 6.389765 6.694867 7.761230 8.016101 2.101169 8.465317 0.000000 5.054257 6.464779 2.074009 2.718150 4.667506 5.282381 5.927325 2.684039 1.096905 2.147685 4.144378 3.010118 2.151755 3.507592 4.090525 3.034537 4.939242 4.095766 5.120429 4.921211 5.956488 0.000000 5.043899 8.617677 2.760897 2.079467 3.196135 3.075444 3.857997 2.907242 2.187685 1.093158 3.600380 4.243424 2.773118 2.847339 5.066705 5.066214 6.362862 6.361800 3.666994 6.901087 3.467862 3.062681 0.000000 4.674433 7.781977 3.233223 2.062473 4.501106 4.456113 5.580705 3.176465 2.191312 1.090485 4.380268 3.967383 3.134787 3.942243 4.575396 4.717688 5.678511 5.795565 5.196720 6.192768 5.118392 2.397558 1.788076 0.000000 4.109778 6.607833 2.621462 3.374397 2.069334 3.300560 3.929500 2.150970 4.013203 4.238953 1.090257 2.737925 4.944568 4.940305 3.568595 3.317545 4.630382 4.436297 2.672317 4.974123 4.136560 4.523991 4.444552 5.215939 0.000000 2.752260 6.674030 3.329054 2.747784 2.068609 2.613583 4.210299 2.172923 4.373909 3.988598 1.087369 2.756583 5.574108 5.645366 2.984769 3.911463 4.220613 4.928208 3.297030 5.034803 3.821980 4.848283 4.181367 4.793575 1.772518 0.000000 7.052828 8.895154 3.360249 4.148682 5.369780 5.761252 5.718355 4.387258 2.114597 2.838587 5.495124 5.252363 1.095951 2.169263 6.386670 5.315880 7.362887 6.442454 5.347882 7.367646 5.921531 2.464341 2.997352 2.993473 5.913492 6.353449 0.000000 7.072380 8.175540 2.745671 4.420175 5.142722 5.919370 5.623677 4.073533 2.128263 3.504854 5.074572 4.755791 1.094928 2.158967 6.073230 4.454079 6.935342 5.551215 4.954202 6.693117 6.126836 2.387124 3.806851 4.008515 5.170596 6.058922 1.752925 0.000000 6.982219 9.917729 3.314593 4.004389 3.844659 4.037976 3.419858 4.193335 2.873451 2.950263 4.611616 5.578274 2.191960 1.092631 6.707144 6.006744 7.949536 7.358663 3.469438 8.212883 3.749173 3.890233 2.247854 3.635829 5.089578 5.488674 2.553183 3.084621 0.000000 7.013694 9.264224 2.693997 4.298267 3.560392 4.303145 3.315284 3.874846 2.878172 3.605189 4.125929 5.113750 2.177078 1.091386 6.411754 5.249447 7.552159 6.578557 2.875298 7.603542 4.116407 3.826860 3.271383 4.511802 4.224180 5.169340 3.081143 2.510542 1.765253 0.000000 8.247087 10.360568 3.970416 5.298401 5.111878 5.589021 4.573612 5.195920 3.509536 4.198497 5.711715 6.372881 2.162669 1.093691 7.654805 6.427288 8.756938 7.690368 4.474998 8.752589 5.248558 4.304155 3.799722 4.797743 5.919624 6.713817 2.487673 2.487066 1.763567 1.765562 0.000000 4.912867 4.867592 2.315300 3.805983 4.655080 5.753945 6.259652 2.682795 3.051010 4.132940 3.617854 2.137498 3.929622 4.833254 3.368634 1.081891 3.857266 2.137691 5.051624 3.368217 6.557684 2.734687 4.908053 4.750255 3.333205 4.300837 4.726642 3.607136 5.450620 4.500281 5.631685 0.000000 2.787238 2.862568 5.844879 5.039149 6.628826 7.099597 8.810603 4.750935 6.333767 6.224743 5.264304 3.419391 7.800848 8.713527 2.152988 3.856976 1.081606 3.402589 7.770757 2.153800 8.387619 5.872068 7.099149 6.347322 5.444914 4.788222 8.275547 7.954634 8.825869 8.524289 9.726918 4.938863 0.000000 5.626481 2.879132 4.715545 5.644377 6.800951 7.848462 8.596313 4.681580 5.245708 6.173260 5.524771 3.420538 6.163266 7.234366 3.863867 2.153759 3.403113 1.082359 7.341933 2.154138 8.803748 4.578249 7.098326 6.533225 5.150929 5.867581 6.777765 5.710045 7.864649 6.946442 7.967760 2.469292 4.298620 0.000000 6.285226 8.917738 3.150995 4.456877 2.131188 3.236177 2.153581 3.619223 4.241741 4.592367 2.838943 4.797557 4.390465 3.615942 5.887501 5.160450 7.043191 6.437573 1.078288 7.261690 3.158950 5.139680 4.275678 5.680319 2.590385 3.746606 5.397232 4.664713 3.754467 2.636940 4.346631 4.674363 7.917639 6.943200 0.000000 6.569075 11.108405 5.388186 4.836116 3.135702 2.101472 2.155208 5.192444 5.721280 4.874369 4.481719 6.640190 6.018225 5.096352 7.210274 7.667422 8.591861 8.982489 3.143278 9.373183 1.079512 6.731772 3.965118 5.584824 5.181850 4.687091 6.491171 6.906144 4.243815 4.904683 5.795829 7.558204 9.152972 9.796973 4.172678 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4920530 0.1542026 0.1347279 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.96D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94672824371 -1778.01078457164 -0.064056327933 -1778.01069568040 0.000088891237 -1778.01124947523 -0.000553794824 -1778.01128568312 -0.000036207895 -1778.01129000022 -0.000004317100 -1778.01129052342 -0.000000523198 -1778.01129056012 -0.000000036699 -1778.01129056537 -0.000000005247 -1778.01129056623 -0.000000000868 -1778.01129056610 0.000000000139 -1778.01129056615 -0.000000000057 -1778.01129057 12 1.771901106261e+03 -8.201521498287e+03 2.643530970345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT37002.100S Sat Aug 28 18:11:47 2021 GINC-CIBELES2-322 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RS CONF141 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0112906 RMSD=6.504e-09 Dipole=-0.3005844,-1.0346448,-1.6928047 Quadrupole=4.0109687,-7.9071245,3.8961558,13.2521024,1.4353586,-2.0023937 PG=C01 [X(C14H15Cl2N3O2)] 0 1.6400167637 -0.5920639286 2.3889537261 0 4.1804516974 -3.4489786835 -1.4023267639 0 -1.302793885 0.383916957 -1.0107926018 0 -1.1320646818 -0.1823604945 1.1854285908 0 -0.9241493915 2.6769928312 0.622956816 0 -1.4202243 2.8273730777 1.8806926943 0 -2.5253726446 4.1589527647 0.4288542391 0 -0.394919114 0.3104772793 0.0667821125 0 -2.3621261298 -0.5687359607 -0.7429372546 0 -2.4869192433 -0.4362117049 0.7676257641 0 0.1366559699 1.7344422383 0.3217819867 0 0.7738706408 -0.6394865204 -0.2506880716 0 -3.5870688691 -0.2597863399 -1.5892991045 0 -4.1183853007 1.1714550155 -1.4906368157 0 1.7049281492 -1.0870758518 0.6958645338 0 0.9447914335 -1.0760080577 -1.5680812015 0 2.7469761016 -1.9465226205 0.3546924393 0 1.9749540723 -1.9323832647 -1.9403012542 0 -1.5975651239 3.4759466715 -0.2247640906 0 2.8656349568 -2.3609335732 -0.9651730303 0 -2.3751075911 3.7244919743 1.7113566258 0 -1.9918983494 -1.5721156331 -0.9865768177 0 -3.1243221126 0.401010342 1.0638874939 0 -2.829092648 -1.352747975 1.2493270618 0 0.6515353638 2.0762412382 -0.5764008402 0 0.8384201378 1.7324280683 1.1523806592 0 -4.3630215274 -0.9749209616 -1.2933467074 0 -3.3404049808 -0.4882803653 -2.631323333 0 -4.3971516983 1.4413570156 -0.4692241552 0 -3.3761156925 1.8928886651 -1.8366025953 0 -5.0090846144 1.2823095693 -2.1155571364 0 0.2446970216 -0.7356342865 -2.3194141986 0 3.4482563307 -2.2817648151 1.1068164439 0 2.0783140269 -2.2571857893 -2.9675895274 0 -1.379193214 3.5224884163 -1.2796823772 0 -2.9754343564 4.0800884524 2.5350703139