Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization etaconazole_RS CONF26 water EM64L-G16RevC.01 27-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=Water) 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-2615338/Gau-28018.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615338/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF26/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF26 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1.7292 1.7279 1.4012 1.4311 1.39 1.4173 1.336 1.4382 1.3337 1.3069 1.3095 1.3461 1.5303 1.5317 1.5361 1.5171 1.0949 1.0899 1.0944 1.0901 1.0886 1.3935 1.3937 1.5208 1.0927 1.0939 1.0912 1.0914 1.0896 1.3888 1.3831 1.0808 1.3819 1.0809 1.3836 1.0807 1.0782 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 108.4346 105.443 122.2334 109.7211 127.9093 102.2265 101.9341 105.2821 106.537 109.8941 109.7254 112.918 112.0728 102.9743 109.3733 109.2618 114.49 110.6085 109.8487 103.4855 108.3884 111.2129 113.5964 111.7882 108.2921 113.315 108.4161 108.3898 108.8604 109.7621 107.9561 125.2353 117.7415 116.9722 111.9621 108.8696 109.39 109.2909 110.2497 106.9392 111.3385 112.1144 110.7853 107.5795 107.5652 107.2374 122.8519 115.4819 121.6632 122.5829 119.4045 118.0125 119.2842 120.0797 120.6354 118.6044 120.2387 121.1566 110.5502 122.9563 126.4782 119.2174 119.8964 120.886 115.5566 121.3705 123.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -28.9421 -145.4364 92.9408 7.8859 130.0226 -109.7034 39.1498 153.4444 -80.7516 -33.1655 -154.0634 87.0015 -176.5046 -0.4362 88.0005 -151.0347 -34.0911 -87.3071 33.6577 150.6012 1.0082 179.6692 176.7926 -4.5464 -0.263 -179.4461 -1.0692 -179.6719 0.8403 -179.9919 179.1741 58.4603 -59.5023 65.687 -55.0268 -172.9895 -60.598 178.6883 60.7256 -151.9274 30.7564 -34.7132 147.9706 89.8186 -87.4976 15.2169 132.5236 -104.5571 -103.4041 13.9026 136.8219 131.8523 -110.841 12.0782 171.8523 50.9034 -65.6297 -73.2062 165.8448 49.3118 51.9381 -69.0108 174.4561 1.0364 -178.3031 178.3712 -0.9683 178.0093 -1.8771 0.4688 -179.4177 -59.4794 61.1012 -179.1387 61.2253 -178.194 -58.4339 178.4932 -60.9261 58.834 -178.6269 1.0663 0.7584 -179.5484 0.2351 -179.9568 -179.877 -0.0688 179.8277 -0.0114 0.1362 -179.7029 179.6907 -0.4713 -0.1157 179.7224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2059.8143823525 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= 2.09D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.69D-07 NBFU= 565 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00402 0.00491 0.00560 0.00729 0.01139 0.01449 0.01875 0.01935 0.02174 0.02246 0.02275 0.02286 0.02309 0.02311 0.02321 0.02654 0.02679 0.03123 0.03741 0.03966 0.04388 0.04591 0.04753 0.04954 0.05129 0.05401 0.05558 0.05635 0.05762 0.06743 0.07141 0.07706 0.08287 0.09019 0.09729 0.10910 0.11198 0.11679 0.12153 0.13404 0.15217 0.15608 0.15941 0.15964 0.15995 0.15999 0.16003 0.16020 0.16036 0.16060 0.19533 0.20337 0.21533 0.22132 0.22432 0.23155 0.24336 0.24718 0.24845 0.25015 0.26753 0.27967 0.28252 0.28858 0.29992 0.30479 0.30809 0.32503 0.33240 0.34210 0.34292 0.34396 0.34515 0.34654 0.34677 0.34800 0.34835 0.34867 0.34991 0.35565 0.35888 0.35904 0.35980 0.36180 0.36256 0.39585 0.40301 0.41584 0.42492 0.43097 0.43805 0.45800 0.48030 0.48180 0.48789 0.49524 0.53293 0.56017 0.57462 0.61629 0.65774 -3.01264577e-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 3.33112 3.33011 2.68033 2.74935 2.66611 2.72153 2.57482 2.74214 2.54027 2.49585 2.50526 2.57525 2.90131 2.91468 2.92333 2.87209 2.06750 2.05776 2.06615 2.05817 2.05671 2.64580 2.64671 2.89151 2.06817 2.06983 2.06808 2.06768 2.06503 2.63566 2.62462 2.04401 2.62075 2.04318 2.62480 2.04463 2.03764 2.03854 1.87363 1.83928 2.13525 1.91184 2.23443 1.78960 1.79150 1.82394 1.84275 1.92306 1.91211 1.97526 1.97599 1.79997 1.89932 1.89037 2.01055 1.92737 1.92870 1.81589 1.87662 1.92010 1.97856 1.95220 1.91620 1.99152 1.89036 1.89398 1.87662 1.90025 1.91008 2.19511 2.04583 2.04182 1.95622 1.88858 1.89381 1.91776 1.93074 1.87437 1.93765 1.94612 1.93157 1.88246 1.88363 1.87995 2.14880 2.00911 2.12513 2.13980 2.06814 2.07523 2.07565 2.09846 2.10906 2.06497 2.10614 2.11207 1.92644 2.14128 2.21540 2.07545 2.08888 2.11886 2.00528 2.12413 2.15372 -0.60952 -2.62600 1.51771 0.27152 2.41437 -1.77136 0.70848 2.67593 -1.38406 -0.52232 -2.62555 1.57145 -3.08967 -0.00541 1.54983 -2.64415 -0.57209 -1.52316 0.56604 2.63810 0.01300 -3.13994 3.09310 -0.05984 -0.00381 -3.13430 -0.01417 3.13937 0.01131 -3.14159 3.12175 1.02482 -1.04298 1.16658 -0.93034 -2.99815 -1.05620 3.13006 1.06226 -2.65910 0.51516 -0.62422 2.55005 1.56504 -1.54388 0.15101 2.18423 -1.92091 -1.91577 0.11745 2.29550 2.16756 -2.08240 0.09565 3.01961 0.90225 -1.12633 -1.25314 2.91269 0.88411 0.94603 -1.17133 3.08328 -0.00505 -3.12742 3.10393 -0.01843 3.12294 -0.02375 0.01109 -3.13559 -1.04932 1.05026 -3.14065 1.05117 -3.13244 -1.04017 3.11775 -1.06586 1.02641 -3.11147 0.02560 0.01234 -3.13378 0.00223 3.13917 -3.13425 0.00269 3.14125 0.00189 0.00422 -3.13515 3.13487 -0.00896 -0.00205 3.13730 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00005 0.00002 -0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00002 0.00002 -0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00029 -0.00029 -0.00027 0.00042 0.00043 0.00045 0.00001 0.00003 0.00001 0.00025 0.00025 0.00024 -0.00002 -0.00006 0.00014 0.00013 0.00015 0.00019 0.00018 0.00021 0.00005 0.00002 0.00001 -0.00003 0.00006 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00019 -0.00018 -0.00021 -0.00018 -0.00017 -0.00020 -0.00019 -0.00018 -0.00021 0.00000 0.00007 -0.00001 0.00005 -0.00002 0.00004 -0.00041 -0.00039 -0.00041 -0.00042 -0.00040 -0.00042 -0.00040 -0.00038 -0.00040 0.00009 0.00008 0.00007 0.00009 0.00009 0.00008 0.00005 0.00005 0.00004 0.00002 0.00007 -0.00004 0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00000 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00007 0.00006 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00007 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 0.00013 0.00009 0.00018 0.00013 0.00018 0.00013 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00005 -0.00001 0.00004 0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00008 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00028 -0.00030 -0.00025 0.00040 0.00043 0.00043 0.00000 0.00004 0.00001 0.00026 0.00024 0.00027 0.00005 -0.00001 0.00015 0.00015 0.00017 0.00021 0.00022 0.00023 -0.00000 0.00000 -0.00007 -0.00006 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00016 -0.00018 -0.00018 -0.00019 -0.00021 -0.00021 -0.00020 -0.00022 -0.00022 0.00014 0.00015 0.00016 0.00018 0.00016 0.00017 -0.00040 -0.00039 -0.00040 -0.00043 -0.00042 -0.00043 -0.00041 -0.00040 -0.00041 0.00004 0.00003 0.00002 0.00007 0.00006 0.00005 0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00000 3.33112 3.33011 2.68033 2.74933 2.66611 2.72156 2.57482 2.74213 2.54028 2.49586 2.50528 2.57525 2.90129 2.91470 2.92337 2.87208 2.06750 2.05776 2.06616 2.05818 2.05671 2.64581 2.64669 2.89150 2.06817 2.06983 2.06809 2.06769 2.06503 2.63567 2.62461 2.04401 2.62075 2.04318 2.62481 2.04463 2.03764 2.03854 1.87355 1.83928 2.13523 1.91185 2.23444 1.78960 1.79150 1.82396 1.84277 1.92304 1.91212 1.97528 1.97594 1.79998 1.89933 1.89037 2.01057 1.92734 1.92869 1.81591 1.87661 1.92009 1.97857 1.95219 1.91619 1.99148 1.89040 1.89398 1.87663 1.90025 1.91008 2.19512 2.04580 2.04183 1.95619 1.88858 1.89383 1.91777 1.93073 1.87438 1.93765 1.94612 1.93157 1.88246 1.88363 1.87995 2.14882 2.00910 2.12512 2.13980 2.06813 2.07525 2.07566 2.09845 2.10907 2.06497 2.10615 2.11206 1.92643 2.14128 2.21541 2.07546 2.08887 2.11885 2.00528 2.12413 2.15371 -0.60980 -2.62631 1.51747 0.27192 2.41480 -1.77093 0.70849 2.67597 -1.38406 -0.52205 -2.62531 1.57172 -3.08962 -0.00542 1.54997 -2.64401 -0.57193 -1.52295 0.56626 2.63834 0.01300 -3.13994 3.09304 -0.05990 -0.00379 -3.13429 -0.01416 3.13938 0.01129 3.14158 3.12159 1.02465 -1.04316 1.16639 -0.93055 -2.99836 -1.05640 3.12984 1.06203 -2.65897 0.51531 -0.62406 2.55023 1.56520 -1.54370 0.15061 2.18384 -1.92131 -1.91620 0.11703 2.29507 2.16715 -2.08280 0.09523 3.01964 0.90228 -1.12631 -1.25307 2.91275 0.88416 0.94607 -1.17129 3.08330 -0.00503 -3.12741 3.10394 -0.01844 3.12295 -0.02374 0.01112 -3.13557 -1.04933 1.05024 -3.14067 1.05115 -3.13247 -1.04019 3.11773 -1.06588 1.02640 -3.11150 0.02554 0.01232 -3.13382 0.00221 3.13915 -3.13426 0.00268 3.14127 0.00190 0.00426 -3.13511 3.13487 -0.00896 -0.00205 3.13730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001428 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.986359e-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 1.7628 1.7622 1.4184 1.4549 1.4108 1.4402 1.3625 1.4511 1.3443 1.3207 1.3257 1.3628 1.5353 1.5424 1.547 1.5198 1.0941 1.0889 1.0934 1.0891 1.0884 1.4001 1.4006 1.5301 1.0944 1.0953 1.0944 1.0942 1.0928 1.3947 1.3889 1.0816 1.3868 1.0812 1.389 1.082 1.0783 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 107.3512 105.3832 122.3407 109.5406 128.0235 102.5365 102.6453 104.5042 105.5818 110.1833 109.5556 113.1738 113.2158 103.1304 108.8232 108.3105 115.1963 110.4299 110.5061 104.0428 107.5226 110.0135 113.363 111.8529 109.7903 114.1058 108.3099 108.5172 107.5225 108.8761 109.4397 125.7706 117.2172 116.9874 112.0829 108.2075 108.5074 109.8794 110.6232 107.3936 111.0192 111.5047 110.6706 107.8573 107.924 107.7129 123.1171 115.1134 121.7612 122.6017 118.4956 118.9021 118.926 120.2331 120.8404 118.3138 120.673 121.0126 110.3768 122.6865 126.933 118.9143 119.6839 121.4016 114.8942 121.7035 123.399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.9231 -150.4588 86.9584 15.5568 138.3335 -101.4915 40.5931 153.3195 -79.301 -29.9265 -150.4328 90.0375 -177.025 -0.3098 88.7984 -151.4989 -32.7786 -87.2709 32.4317 151.152 0.745 -179.9055 177.2217 -3.4288 -0.2182 -179.5822 -0.812 179.8729 0.6483 180.0001 178.863 58.7181 -59.7584 66.84 -53.3048 -171.7813 -60.5159 179.3392 60.8627 -152.3553 29.5167 -35.7649 146.107 89.6705 -88.4576 8.6521 125.1471 -110.06 -109.7657 6.7294 131.5223 124.1922 -119.3127 5.4802 173.0106 51.695 -64.534 -71.7995 166.8849 50.6559 54.2035 -67.1122 176.6589 -0.2895 -179.1878 177.8423 -1.056 178.931 -1.3607 0.6355 -179.6563 -60.1213 60.1755 -179.9459 60.2275 -179.4756 -59.5971 178.6339 -61.0693 58.8092 -178.274 1.4665 0.7069 -179.5525 0.1279 179.8613 -179.5793 0.1542 179.9806 0.1081 0.2417 -179.6308 179.615 -0.5134 -0.1175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456147074 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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 5.312322 0.000000 4.505315 6.621146 0.000000 2.886282 6.777577 2.218574 0.000000 3.306539 6.720385 3.652161 2.937938 0.000000 3.403536 5.998717 4.468204 3.926915 1.336013 0.000000 3.543733 7.622854 5.656100 4.306515 2.172475 2.244526 0.000000 3.221621 6.052893 1.401185 1.389989 2.480416 3.277113 4.364007 0.000000 4.767449 7.095867 1.431124 2.320309 4.687439 5.574261 6.462101 2.297750 0.000000 3.659150 6.960284 2.322679 1.417327 4.311274 5.218441 5.687311 2.233846 1.536098 0.000000 3.836000 6.749175 2.350709 2.389517 1.438205 2.429622 3.568732 1.530313 3.537909 3.560667 0.000000 2.747050 4.524189 2.402087 2.436452 3.012429 3.196504 4.661697 1.531692 3.123901 2.970691 2.539605 0.000000 6.048550 8.579823 2.406291 3.303869 5.557280 6.611083 7.306932 3.451769 1.517123 2.567754 4.321707 4.544276 0.000000 6.854756 9.327513 3.760177 4.302244 6.882544 7.928251 8.484048 4.704286 2.517997 3.196407 5.735162 5.617310 1.520807 0.000000 1.729221 3.978958 3.686140 2.969102 3.338664 3.226473 4.369626 2.598202 4.157395 3.543009 3.430538 1.393477 5.609432 6.521183 0.000000 4.005436 3.975800 2.743195 3.639495 3.981028 3.940450 5.768614 2.505152 3.557713 3.899302 3.312505 1.393689 4.924875 5.987045 2.376097 0.000000 2.642989 2.688201 4.791379 4.330539 4.463176 4.002820 5.286279 3.867303 5.235246 4.728805 4.633485 2.429462 6.737069 7.562497 1.388803 2.755343 0.000000 4.497601 2.698743 4.103323 4.822377 4.964011 4.600381 6.499786 3.805893 4.771443 5.009131 4.542783 2.435458 6.174263 7.105583 2.771612 1.383103 2.405656 0.000000 3.382445 7.623998 4.536913 3.247181 1.333706 2.183172 1.309487 3.337961 5.331597 4.657180 2.490837 3.988593 6.067007 7.278013 4.030232 5.136881 5.185184 6.091633 0.000000 3.942134 1.727883 4.944737 5.084076 5.152817 4.616461 6.278127 4.325213 5.478382 5.338992 5.076784 2.796346 6.967297 7.809911 2.390830 2.379025 1.381933 1.383618 6.098537 0.000000 3.489616 6.623133 5.537473 4.560449 2.057286 1.306890 1.346126 4.245420 6.507488 5.904170 3.446312 4.183274 7.515342 8.762841 3.860726 5.076567 4.549158 5.625443 2.062966 5.383483 0.000000 5.149090 6.678233 2.068991 3.147410 5.437691 6.154439 7.233482 2.959527 1.094896 2.177696 4.308694 3.307050 2.151386 2.701661 4.295096 3.411321 5.142109 4.428443 6.183672 5.186821 7.140345 0.000000 4.249883 7.955200 3.175883 2.042370 4.939557 5.963760 6.088408 3.146310 2.210833 1.089892 4.270992 4.016794 2.644471 2.918863 4.465031 4.987814 5.660844 6.090513 5.037594 6.362411 6.513318 2.887062 0.000000 3.344386 6.287928 2.968856 2.080655 4.775816 5.470116 6.010598 2.731393 2.192119 1.094431 4.187746 2.888403 3.405350 3.774907 3.153271 3.761613 4.141995 4.634766 5.149341 4.777429 6.110722 2.337606 1.770423 0.000000 4.559378 7.808559 2.573731 2.599983 2.060885 3.258510 3.908502 2.146771 3.603071 3.696493 1.090073 3.471261 4.006046 5.440209 4.378631 4.234727 5.647009 5.531281 2.671279 6.119093 4.087469 4.535087 4.180866 4.536237 0.000000 4.565575 6.576373 2.595033 3.320769 2.059436 2.575228 4.194215 2.157170 3.981032 4.320599 1.088582 2.786157 4.744183 6.215075 3.819425 3.098933 4.816041 4.256234 3.291500 4.983327 3.781655 4.594482 5.124071 4.881825 1.762078 0.000000 6.760195 8.802245 2.575139 4.049274 5.898347 6.892707 7.808151 3.858503 2.137254 3.480308 4.537706 4.901866 1.092671 2.145867 6.116592 5.021438 7.176338 6.259223 6.556228 7.225154 7.907050 2.528753 3.706740 4.264762 4.202947 4.723967 0.000000 6.001589 9.111067 2.698895 3.127634 5.201546 6.383953 6.812629 3.474613 2.144839 2.733813 4.057697 4.805872 1.093933 2.158974 5.809682 5.392617 7.057640 6.715179 5.532175 7.435845 7.181959 3.051656 2.581614 3.754079 3.507720 4.613292 1.757026 0.000000 7.179096 9.041309 4.048087 4.841434 7.423312 8.354723 9.107830 5.078506 2.781494 3.617036 6.239909 5.745428 2.170527 1.091169 6.649507 5.909566 7.537861 6.891579 7.942558 7.635153 9.258952 2.513416 3.542571 3.942663 6.091888 6.610090 2.506112 3.073382 0.000000 6.491192 9.365266 4.151205 4.123139 6.908591 7.967479 8.294367 4.818208 2.805792 2.922823 5.925862 5.688882 2.180330 1.091441 6.392230 6.253148 7.448428 7.332658 7.144411 7.858756 8.674283 3.054187 2.348424 3.398483 5.658560 6.558205 3.070338 2.530755 1.761049 0.000000 7.810551 10.375405 4.558054 5.149497 7.595523 8.707693 9.181378 5.555371 3.465341 4.163113 6.420884 6.583347 2.162429 1.089580 7.530968 6.934618 8.608259 8.088504 7.934417 8.846008 9.531915 3.712230 3.761391 4.819405 5.976022 6.875043 2.479361 2.497018 1.759388 1.755914 0.000000 4.884534 4.816465 2.392026 3.923359 4.304898 4.423635 6.300081 2.669888 3.338283 4.086535 3.335614 2.142370 4.503292 5.639615 3.361940 1.080842 3.836018 2.117878 5.524820 3.350071 5.659153 3.172622 5.139499 4.152841 4.095078 2.916572 4.381464 5.030234 5.534374 6.085675 6.499905 0.000000 2.746818 2.835697 5.755880 5.001664 5.061486 4.508790 5.471725 4.740888 6.108250 5.410830 5.449187 3.403934 7.601593 8.346857 2.145223 3.836255 1.080926 3.386601 5.582855 2.144878 4.775580 6.031401 6.241248 4.738390 6.438861 5.713296 8.119259 7.876237 8.338251 8.124184 9.402326 4.916943 0.000000 5.578171 2.861974 4.708584 5.742709 5.829310 5.427472 7.441271 4.646315 5.383401 5.837968 5.306117 3.408067 6.689893 7.592165 3.852277 2.141617 3.389610 1.080741 7.022805 2.151675 6.502695 4.915255 6.919309 5.487604 6.251466 4.852199 6.624573 7.316886 7.268749 7.928776 8.534515 2.435088 4.286181 0.000000 3.842845 8.425216 4.573587 3.117723 2.122700 3.209013 2.134498 3.535620 5.180381 4.446874 2.814469 4.485072 5.694874 6.828137 4.633337 5.689954 5.895715 6.764041 1.078208 6.837585 3.120518 6.136837 4.607907 5.082451 2.603420 3.750645 6.254715 5.012399 7.601457 6.638046 7.391643 5.984522 6.306384 7.699351 0.000000 4.034255 6.562758 6.460876 5.525456 3.096182 2.083067 2.135438 5.169167 7.439792 6.822176 4.433363 4.876538 8.515570 9.748932 4.370574 5.642553 4.766847 5.963490 3.104652 5.557997 1.078664 7.996834 7.461593 6.921172 5.128023 4.638965 8.893314 8.226906 10.197449 9.648581 10.548702 6.297077 4.822307 6.790667 4.133383 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142757 0.2250995 0.1570939 0 0 0 0 0 0 0 0 0 0 0 0 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 5.369406 0.000000 4.580108 6.671882 0.000000 2.962302 6.843971 2.237100 0.000000 3.362173 6.851673 3.678916 2.982916 0.000000 3.479993 6.168598 4.524353 4.010486 1.362536 0.000000 3.620912 7.797353 5.712881 4.384968 2.192167 2.262030 0.000000 3.272516 6.103813 1.418369 1.410847 2.506516 3.331807 4.418068 0.000000 4.814315 7.015909 1.454893 2.355496 4.747871 5.645465 6.559665 2.315019 0.000000 3.747099 6.988271 2.352098 1.440172 4.375630 5.319617 5.790915 2.267726 1.546961 0.000000 3.884507 6.840755 2.353472 2.407849 1.451080 2.465258 3.602418 1.535309 3.580182 3.596182 0.000000 2.786465 4.564805 2.429054 2.466188 3.066105 3.282091 4.740747 1.542381 3.081607 2.994476 2.569640 0.000000 6.165157 8.468637 2.419406 3.407621 5.720433 6.768020 7.526655 3.524307 1.519844 2.589376 4.453187 4.532932 0.000000 6.939427 9.125456 3.789388 4.395752 7.036554 8.071755 8.701597 4.764876 2.529774 3.211319 5.858248 5.575352 1.530120 0.000000 1.762751 4.015479 3.723648 3.014077 3.410249 3.333653 4.475129 2.619892 4.123389 3.578401 3.472770 1.400099 5.614079 6.481389 0.000000 4.051251 4.013917 2.753015 3.662362 4.045796 4.038396 5.859641 2.513280 3.470196 3.902223 3.349842 1.400577 4.828814 5.855140 2.387808 0.000000 2.671976 2.718825 4.828124 4.376384 4.554390 4.134657 5.418269 3.893134 5.174014 4.753336 4.689447 2.441587 6.692315 7.454753 1.394733 2.770621 0.000000 4.544334 2.731110 4.116898 4.852901 5.050605 4.724912 6.618835 3.821871 4.666553 5.008543 4.594952 2.446796 6.041719 6.913417 2.785376 1.388889 2.420731 0.000000 3.444103 7.765318 4.574722 3.298973 1.344252 2.211054 1.325726 3.374888 5.418109 4.733095 2.513115 4.048517 6.279391 7.488634 4.110839 5.207231 5.285929 6.184688 0.000000 3.976260 1.762219 4.964995 5.117779 5.244751 4.750771 6.409945 4.341828 5.380607 5.342115 5.130553 2.802640 6.857197 7.629030 2.395776 2.385012 1.386839 1.388985 6.198817 0.000000 3.582804 6.820674 5.610169 4.661755 2.093350 1.320749 1.362761 4.315543 6.603698 6.027193 3.493590 4.282439 7.712295 8.949671 3.988684 5.188158 4.706924 5.767715 2.098969 5.541520 0.000000 5.083631 6.441568 2.076985 3.131102 5.405925 6.115542 7.233523 2.899577 1.094075 2.184412 4.275886 3.143252 2.161463 2.739160 4.126879 3.193487 4.931659 4.177170 6.185060 4.934754 7.125575 0.000000 4.379998 8.008373 3.157574 2.050408 4.989667 6.059284 6.199742 3.158359 2.216945 1.088920 4.275713 4.043481 2.656102 2.967257 4.527566 4.985506 5.718036 6.094794 5.108752 6.387003 6.641665 2.937134 0.000000 3.395342 6.331787 3.040120 2.085028 4.829036 5.568453 6.086145 2.774482 2.201745 1.093361 4.225807 2.930997 3.396529 3.731557 3.184404 3.804249 4.166908 4.670027 5.196718 4.799628 6.219952 2.337896 1.785329 0.000000 4.592916 7.886921 2.551123 2.578835 2.069990 3.293576 3.937690 2.133146 3.648361 3.696755 1.089139 3.484129 4.170151 5.601129 4.404396 4.257153 5.687354 5.569064 2.685754 6.157816 4.132693 4.531230 4.137426 4.534858 0.000000 4.606625 6.667073 2.579846 3.332592 2.072030 2.602177 4.226060 2.150096 3.994686 4.342587 1.088365 2.806316 4.827305 6.292340 3.852561 3.131518 4.866678 4.306761 3.315165 5.035040 3.821875 4.532109 5.111846 4.919998 1.777580 0.000000 6.849101 8.633769 2.576237 4.140161 6.051266 7.026930 8.014100 3.914754 2.132408 3.496729 4.666631 4.860439 1.094429 2.162848 6.087597 4.882443 7.090037 6.073680 6.762092 7.065404 8.081433 2.518450 3.713601 4.256490 4.388519 4.803510 0.000000 6.190420 9.089978 2.684487 3.258809 5.423633 6.605672 7.107134 3.574926 2.136927 2.752432 4.226751 4.847896 1.095307 2.172919 5.886138 5.350771 7.095384 6.652470 5.812382 7.406977 7.452459 3.052880 2.558531 3.750192 3.703225 4.726989 1.764698 0.000000 7.193940 8.735392 4.085320 4.906599 7.525669 8.437318 9.260589 5.108374 2.795321 3.629081 6.327290 5.650864 2.177198 1.094383 6.538386 5.722637 7.343702 6.622947 8.097238 7.365349 9.378246 2.555551 3.608839 3.893994 6.225823 6.654888 2.514922 3.084999 0.000000 6.571747 9.188695 4.165319 4.195018 7.042996 8.101744 8.497911 4.862282 2.802981 2.917182 6.023480 5.646806 2.183103 1.094172 6.354946 6.134730 7.351282 7.163280 7.333479 7.697117 8.852849 3.083880 2.397102 3.326526 5.777697 6.614697 3.081642 2.538911 1.768975 0.000000 7.926594 10.172348 4.583272 5.260958 7.790072 8.888256 9.452394 5.633159 3.477789 4.180053 6.575205 6.557690 2.171604 1.092767 7.512945 6.808320 8.517278 7.897038 8.196335 8.671880 9.763602 3.750509 3.798022 4.778414 6.178003 6.979467 2.504903 2.511614 1.768589 1.766045 0.000000 4.921572 4.864133 2.370554 3.919757 4.343686 4.494978 6.363907 2.655771 3.235518 4.066167 3.349108 2.139410 4.372087 5.490261 3.368206 1.081642 3.852255 2.133333 5.568647 3.363767 5.743510 2.974921 5.097223 4.185541 4.095996 2.929879 4.206711 4.933963 5.351700 5.950190 6.348465 0.000000 2.767781 2.859895 5.796185 5.052392 5.155157 4.640537 5.615014 4.769440 6.055279 5.441547 5.506879 3.416930 7.570257 8.247974 2.152416 3.851820 1.081206 3.401427 5.690203 2.151678 4.941750 5.830239 6.315856 4.758108 6.482321 5.765240 8.045511 7.934148 8.145783 8.036608 9.322459 4.933457 0.000000 5.625955 2.883030 4.721187 5.772774 5.919518 5.552381 7.562675 4.665351 5.271022 5.832499 5.363381 3.423409 6.525048 7.361375 3.867331 2.152414 3.402964 1.081972 7.119281 2.156051 6.645390 4.666237 6.911710 5.524431 6.296842 4.911103 6.399481 7.219129 6.960732 7.727353 8.294464 2.463672 4.298330 0.000000 3.883393 8.535090 4.598285 3.142110 2.129609 3.237026 2.153631 3.557976 5.269210 4.499485 2.830886 4.523053 5.930200 7.069506 4.686709 5.737738 5.965834 6.829991 1.078272 6.907084 3.156736 6.156767 4.654082 5.095513 2.614135 3.771899 6.492849 5.316602 7.790228 6.850907 7.692483 6.008394 6.382923 7.769879 0.000000 4.135110 6.799727 6.539378 5.633241 3.133677 2.098941 2.153895 5.243876 7.534380 6.953580 4.482523 4.985805 8.703636 9.924699 4.513925 5.769146 4.954063 6.130068 3.140457 5.748915 1.078747 7.974651 7.602927 7.044129 5.174607 4.682520 9.053888 8.491311 10.301098 9.820876 10.768124 6.395872 5.025711 6.958359 4.169877 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931427 0.2290238 0.1539920 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= 583 583 583 583 583 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 2024.2128506402 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 -0.0434820460 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2042.6393346311 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 -0.0459239757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.8854885433 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 -0.0443206398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.0162279582 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 -0.0438760026 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.7804062647 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 -0.0450691368 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.2575769274 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 -0.0449384247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.9730781598 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 -0.0449112721 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.4469033752 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 -0.0449690854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.1377171649 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 -0.0449590537 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.9482448916 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 -0.0449506262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.1431261144 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 -0.0449588804 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.5690205814 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 -0.0449820129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.7295466413 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 -0.0449897224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.7534055111 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 -0.0449889650 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.6510546512 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 -0.0449850946 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.6695300855 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 -0.0449823913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2037.6828466980 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 -0.0449851610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.26D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.40D-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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44366105411 -1777.64179752772 -0.198136473604 -1777.90350663861 -0.261709110892 -1777.91824727004 -0.014740631428 -1777.93016599010 -0.011918720060 -1777.93053930596 -0.000373315859 -1777.93058387241 -0.000044566451 -1777.93058683817 -0.000002965757 -1777.93058708574 -0.000000247577 -1777.93058710918 -0.000000023439 -1777.93058711155 -0.000000002371 -1777.93058711180 -0.000000000249 -1777.93058711193 -0.000000000124 -1777.93058711194 -0.000000000010 -1777.93058711190 0.000000000034 -1777.93058711 15 1.772930894387e+03 -8.305735041422e+03 2.695099112117e+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. -2.25822017e+00 -1.87634166e+00 -4.05289822e-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 -0.000833894 0.003124525 0.015547164 0.013663319 -0.006517828 -0.002294061 -0.003791289 0.005294170 -0.015029365 -0.004339442 0.007213136 0.013459931 -0.011861515 -0.002357529 -0.003348939 0.013408172 -0.002387544 -0.012889808 0.003487164 0.006376872 0.013435362 0.011340702 0.006196698 -0.004185109 -0.006347432 -0.009059786 0.000908693 -0.005841354 -0.012237196 0.004654956 -0.005897399 0.002883256 -0.006311465 0.000766440 -0.000690234 -0.001067312 -0.002462838 0.001231539 -0.001280871 -0.003028748 -0.002975729 0.001118680 0.001340191 -0.002765600 -0.005858978 -0.001912049 0.000388781 -0.004969851 0.003590362 -0.001155841 0.003513561 -0.000093715 -0.000929843 -0.004955860 -0.016225168 0.000593364 0.004549881 -0.006864173 0.003488933 0.001465113 0.017485213 0.005728836 0.004950484 0.000881087 0.000637029 -0.000321896 -0.000027264 0.001324488 -0.000572298 0.002062123 0.000939210 -0.000357836 -0.000647063 -0.002253233 0.001368853 0.000727368 -0.001936586 -0.000298510 0.001335099 0.000523497 -0.001510947 0.001123575 0.001281566 0.000927834 0.001051145 -0.001672813 -0.001387620 0.000771098 -0.000028713 0.001920899 -0.002287159 0.000535904 -0.000578439 -0.001710797 0.000729903 0.000529673 0.000312806 -0.000171119 0.000345274 0.000811577 -0.000505100 -0.000781551 -0.000459632 -0.000835559 -0.000760340 0.000473491 -0.000011458 0.000064699 0.017485213 0.005494945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93527863145 -1777.93528096597 -0.000002334518 -1777.93528096648 -0.000000000506 -1777.93528099087 -0.000000024391 -1777.93528099123 -0.000000000365 -1777.93528099167 -0.000000000436 -1777.93528099174 -0.000000000072 -1777.93528099171 0.000000000026 -1777.93528099 8 1.772225810694e+03 -8.260944982337e+03 2.673139720299e+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) PT144131.700S Fri Aug 27 23:49:58 2021 -2.31344531e+00 -1.94602174e+00 -4.09087079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.935281 9.476E-9 5.041E-6 7.2091346,-4.0749671,-3.1341675,1.0374458,-0.2457548,-5.6207578 C01 [X(C14H15Cl2N3O2)] -2.3181074 -1.4617058 -1.340215 0.000001708 -0.000004997 0.000000032 0.000000954 0.000008640 -0.000006639 0.000001963 0.000002875 -0.000009751 0.000004360 0.000006333 0.000007381 -0.000007871 -0.000000950 -0.000003068 -0.000002701 0.000000108 -0.000000303 0.000001125 0.000000575 0.000013508 -0.000013696 0.000003228 0.000007676 0.000000303 -0.000005262 0.000001690 -0.000003149 -0.000008728 -0.000007353 0.000005002 -0.000002780 0.000007532 0.000008486 -0.000005013 -0.000016009 0.000001037 -0.000001522 -0.000000296 0.000005516 -0.000002165 -0.000003673 0.000002906 0.000003107 0.000006943 -0.000000661 0.000006576 0.000004360 -0.000001799 0.000003061 -0.000005667 -0.000001677 0.000008561 -0.000000651 -0.000013321 -0.000005061 0.000008315 0.000004756 0.000004409 -0.000003215 -0.000001569 0.000001310 0.000002012 0.000003459 0.000001133 -0.000002614 0.000003605 -0.000005485 0.000000914 0.000003269 -0.000004680 -0.000001837 -0.000004808 -0.000001241 0.000002761 -0.000002303 0.000000812 0.000004333 0.000001279 0.000000087 -0.000001079 -0.000001630 -0.000005159 0.000000625 0.000003996 -0.000003456 -0.000004169 0.000004486 -0.000006348 -0.000001040 0.000002103 -0.000004824 -0.000002711 -0.000001509 0.000006366 -0.000001051 0.000002273 0.000004795 -0.000002910 0.000001795 0.000007998 -0.000004298 -0.000002879 -0.000004436 0.000004583 -0.000004807 0.000002133 0.000005673 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-CIBELES2-307 PAULAPLA Optimization etaconazole_RS CONF26 water 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 CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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/water/CONF26/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 1.7628 1.7622 1.4184 1.4549 1.4108 1.4402 1.3625 1.4511 1.3443 1.3207 1.3257 1.3628 1.5353 1.5424 1.547 1.5198 1.0941 1.0889 1.0934 1.0891 1.0884 1.4001 1.4006 1.5301 1.0944 1.0953 1.0944 1.0942 1.0928 1.3947 1.3889 1.0816 1.3868 1.0812 1.389 1.082 1.0783 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 107.3512 105.3832 122.3407 109.5406 128.0235 102.5365 102.6453 104.5042 105.5818 110.1833 109.5556 113.1738 113.2158 103.1304 108.8232 108.3105 115.1963 110.4299 110.5061 104.0428 107.5226 110.0135 113.363 111.8529 109.7903 114.1058 108.3099 108.5172 107.5225 108.8761 109.4397 125.7706 117.2172 116.9874 112.0829 108.2075 108.5074 109.8794 110.6232 107.3936 111.0192 111.5047 110.6706 107.8573 107.924 107.7129 123.1171 115.1134 121.7612 122.6017 118.4956 118.9021 118.926 120.2331 120.8404 118.3138 120.673 121.0126 110.3768 122.6865 126.933 118.9143 119.6839 121.4016 114.8942 121.7035 123.399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -34.9231 -150.4588 86.9584 15.5568 138.3335 -101.4915 40.5931 153.3195 -79.301 -29.9265 -150.4328 90.0375 -177.025 -0.3098 88.7984 -151.4989 -32.7786 -87.2709 32.4317 151.152 0.745 -179.9055 177.2217 -3.4288 -0.2182 -179.5822 -0.812 179.8729 0.6483 -179.9999 178.863 58.7181 -59.7584 66.84 -53.3048 -171.7813 -60.5159 179.3392 60.8627 -152.3553 29.5167 -35.7649 146.107 89.6705 -88.4576 8.6521 125.1471 -110.06 -109.7657 6.7294 131.5223 124.1922 -119.3127 5.4802 173.0106 51.695 -64.534 -71.7995 166.8849 50.6559 54.2035 -67.1122 176.6589 -0.2895 -179.1878 177.8423 -1.056 178.931 -1.3607 0.6355 -179.6563 -60.1213 60.1755 -179.9459 60.2275 -179.4756 -59.5971 178.6339 -61.0693 58.8092 -178.274 1.4665 0.7069 -179.5525 0.1279 179.8613 -179.5793 0.1542 179.9806 0.1081 0.2417 -179.6308 179.615 -0.5134 -0.1175 179.754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00228 0.00333 0.00492 0.00781 0.01035 0.01095 0.01298 0.01393 0.01714 0.01753 0.02057 0.02397 0.02449 0.02504 0.02692 0.03009 0.03583 0.03656 0.03693 0.03796 0.03961 0.04319 0.04473 0.04489 0.04536 0.04880 0.05004 0.05348 0.05826 0.06485 0.06824 0.06931 0.07320 0.08474 0.08613 0.09370 0.10128 0.10709 0.11084 0.11160 0.11277 0.11839 0.11980 0.12042 0.12304 0.12641 0.13972 0.14365 0.14960 0.15330 0.15372 0.15952 0.17550 0.18031 0.18738 0.19332 0.19848 0.21101 0.22446 0.22584 0.23684 0.23883 0.23948 0.25268 0.25370 0.25957 0.26331 0.28416 0.28973 0.29997 0.30868 0.31904 0.32374 0.32623 0.33006 0.33154 0.33224 0.33460 0.34026 0.34311 0.34558 0.34886 0.35124 0.35389 0.36270 0.36465 0.36498 0.37046 0.37274 0.37541 0.38547 0.39889 0.41806 0.42262 0.42666 0.45701 0.46443 0.48853 0.50381 0.55066 0.58839 Angle between quadratic step and forces= 80.82 degrees. 1 2 0.00032898 0.00000006 0.00000003 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 3.33112 3.33011 2.68033 2.74935 2.66611 2.72153 2.57482 2.74214 2.54027 2.49585 2.50526 2.57525 2.90131 2.91468 2.92333 2.87209 2.06750 2.05776 2.06615 2.05817 2.05671 2.64580 2.64671 2.89151 2.06817 2.06983 2.06808 2.06768 2.06503 2.63566 2.62462 2.04401 2.62075 2.04318 2.62480 2.04463 2.03764 2.03854 1.87363 1.83928 2.13525 1.91184 2.23443 1.78960 1.79150 1.82394 1.84275 1.92306 1.91211 1.97526 1.97599 1.79997 1.89932 1.89037 2.01055 1.92737 1.92870 1.81589 1.87662 1.92010 1.97856 1.95220 1.91620 1.99152 1.89036 1.89398 1.87662 1.90025 1.91008 2.19511 2.04583 2.04182 1.95622 1.88858 1.89381 1.91776 1.93074 1.87437 1.93765 1.94612 1.93157 1.88246 1.88363 1.87995 2.14880 2.00911 2.12513 2.13980 2.06814 2.07523 2.07565 2.09846 2.10906 2.06497 2.10614 2.11207 1.92644 2.14128 2.21540 2.07545 2.08888 2.11886 2.00528 2.12413 2.15372 -0.60952 -2.62600 1.51771 0.27152 2.41437 -1.77136 0.70848 2.67593 -1.38406 -0.52232 -2.62555 1.57145 -3.08967 -0.00541 1.54983 -2.64415 -0.57209 -1.52316 0.56604 2.63810 0.01300 -3.13994 3.09310 -0.05984 -0.00381 -3.13430 -0.01417 3.13937 0.01131 -3.14159 3.12175 1.02482 -1.04298 1.16658 -0.93034 -2.99815 -1.05620 3.13006 1.06226 -2.65910 0.51516 -0.62422 2.55005 1.56504 -1.54388 0.15101 2.18423 -1.92091 -1.91577 0.11745 2.29550 2.16756 -2.08240 0.09565 3.01961 0.90225 -1.12633 -1.25314 2.91269 0.88411 0.94603 -1.17133 3.08328 -0.00505 -3.12742 3.10393 -0.01843 3.12294 -0.02375 0.01109 -3.13559 -1.04932 1.05026 -3.14065 1.05117 -3.13244 -1.04017 3.11775 -1.06586 1.02641 -3.11147 0.02560 0.01234 -3.13378 0.00223 3.13917 -3.13425 0.00269 3.14125 0.00189 0.00422 -3.13515 3.13487 -0.00896 -0.00205 3.13730 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00025 -0.00029 -0.00023 0.00037 0.00040 0.00040 -0.00000 0.00003 0.00000 0.00025 0.00023 0.00026 0.00006 -0.00002 0.00019 0.00021 0.00022 0.00028 0.00031 0.00031 0.00001 -0.00000 -0.00007 -0.00009 0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00015 -0.00018 -0.00018 -0.00018 -0.00021 -0.00021 -0.00019 -0.00022 -0.00022 0.00010 0.00013 0.00012 0.00015 0.00013 0.00015 -0.00037 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040 -0.00039 -0.00040 -0.00040 0.00003 0.00003 0.00001 0.00006 0.00005 0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00025 -0.00029 -0.00023 0.00037 0.00040 0.00040 -0.00000 0.00003 0.00000 0.00025 0.00023 0.00026 0.00006 -0.00002 0.00019 0.00021 0.00022 0.00028 0.00031 0.00031 0.00001 -0.00000 -0.00007 -0.00009 0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00015 -0.00018 -0.00018 -0.00018 -0.00021 -0.00021 -0.00019 -0.00022 -0.00022 0.00010 0.00013 0.00012 0.00015 0.00013 0.00015 -0.00037 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040 -0.00039 -0.00040 -0.00040 0.00003 0.00003 0.00001 0.00006 0.00005 0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 3.33111 3.33010 2.68032 2.74935 2.66610 2.72157 2.57483 2.74212 2.54028 2.49586 2.50528 2.57526 2.90129 2.91472 2.92335 2.87207 2.06750 2.05776 2.06616 2.05818 2.05671 2.64581 2.64669 2.89150 2.06817 2.06983 2.06809 2.06769 2.06503 2.63566 2.62461 2.04401 2.62075 2.04319 2.62480 2.04463 2.03763 2.03853 1.87356 1.83928 2.13522 1.91185 2.23445 1.78960 1.79150 1.82396 1.84277 1.92304 1.91213 1.97528 1.97594 1.79998 1.89933 1.89036 2.01057 1.92734 1.92870 1.81591 1.87660 1.92009 1.97858 1.95220 1.91619 1.99150 1.89039 1.89397 1.87664 1.90024 1.91008 2.19512 2.04580 2.04183 1.95618 1.88858 1.89383 1.91778 1.93073 1.87438 1.93766 1.94611 1.93157 1.88246 1.88363 1.87995 2.14882 2.00911 2.12511 2.13980 2.06813 2.07524 2.07566 2.09845 2.10907 2.06497 2.10615 2.11206 1.92643 2.14128 2.21541 2.07546 2.08887 2.11885 2.00529 2.12413 2.15371 -0.60978 -2.62629 1.51749 0.27189 2.41477 -1.77096 0.70848 2.67596 -1.38406 -0.52207 -2.62532 1.57171 -3.08961 -0.00543 1.55001 -2.64395 -0.57188 -1.52288 0.56635 2.63842 0.01302 -3.13995 3.09303 -0.05994 -0.00379 -3.13428 -0.01418 3.13939 0.01130 3.14159 3.12160 1.02465 -1.04316 1.16640 -0.93056 -2.99836 -1.05639 3.12984 1.06203 -2.65900 0.51529 -0.62409 2.55020 1.56517 -1.54372 0.15063 2.18385 -1.92128 -1.91617 0.11705 2.29510 2.16717 -2.08280 0.09525 3.01964 0.90227 -1.12632 -1.25308 2.91274 0.88415 0.94607 -1.17129 3.08330 -0.00502 -3.12740 3.10394 -0.01844 3.12294 -0.02375 0.01112 -3.13557 -1.04935 1.05022 -3.14069 1.05113 -3.13249 -1.04021 3.11772 -1.06590 1.02638 -3.11150 0.02554 0.01232 -3.13382 0.00221 3.13915 -3.13427 0.00268 3.14128 0.00191 0.00426 -3.13511 3.13487 -0.00896 -0.00206 3.13729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001317 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.309512e-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 1.7628 1.7622 1.4184 1.4549 1.4108 1.4402 1.3625 1.4511 1.3443 1.3207 1.3257 1.3628 1.5353 1.5424 1.547 1.5198 1.0941 1.0889 1.0934 1.0891 1.0884 1.4001 1.4006 1.5301 1.0944 1.0953 1.0944 1.0942 1.0928 1.3947 1.3889 1.0816 1.3868 1.0812 1.389 1.082 1.0783 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 107.3512 105.3832 122.3407 109.5406 128.0235 102.5365 102.6453 104.5042 105.5818 110.1833 109.5556 113.1738 113.2158 103.1304 108.8232 108.3105 115.1963 110.4299 110.5061 104.0428 107.5226 110.0135 113.363 111.8529 109.7903 114.1058 108.3099 108.5172 107.5225 108.8761 109.4397 125.7706 117.2172 116.9874 112.0829 108.2075 108.5074 109.8794 110.6232 107.3936 111.0192 111.5047 110.6706 107.8573 107.924 107.7129 123.1171 115.1134 121.7612 122.6017 118.4956 118.9021 118.926 120.2331 120.8404 118.3138 120.673 121.0126 110.3768 122.6865 126.933 118.9143 119.6839 121.4016 114.8942 121.7035 123.399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.9231 -150.4588 86.9584 15.5568 138.3335 -101.4915 40.5931 153.3195 -79.301 -29.9265 -150.4328 90.0375 -177.025 -0.3098 88.7984 -151.4989 -32.7786 -87.2709 32.4317 151.152 0.745 -179.9055 177.2217 -3.4288 -0.2182 -179.5822 -0.812 179.8729 0.6483 180.0001 178.863 58.7181 -59.7584 66.84 -53.3048 -171.7813 -60.5159 179.3392 60.8627 -152.3553 29.5167 -35.7649 146.107 89.6705 -88.4576 8.6521 125.1471 -110.06 -109.7657 6.7294 131.5223 124.1922 -119.3127 5.4802 173.0106 51.695 -64.534 -71.7995 166.8849 50.6559 54.2035 -67.1122 176.6589 -0.2895 -179.1878 177.8423 -1.056 178.931 -1.3607 0.6355 -179.6563 -60.1213 60.1755 -179.9459 60.2275 -179.4756 -59.5971 178.6339 -61.0693 58.8092 -178.274 1.4665 0.7069 -179.5525 0.1279 179.8613 -179.5793 0.1542 179.9806 0.1081 0.2417 -179.6308 179.615 -0.5134 -0.1175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2037.6828466980 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 -0.0449851610 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.369406 0.000000 4.580108 6.671882 0.000000 2.962302 6.843971 2.237100 0.000000 3.362173 6.851673 3.678916 2.982916 0.000000 3.479993 6.168598 4.524353 4.010486 1.362536 0.000000 3.620912 7.797353 5.712881 4.384968 2.192167 2.262030 0.000000 3.272516 6.103813 1.418369 1.410847 2.506516 3.331807 4.418068 0.000000 4.814315 7.015909 1.454893 2.355496 4.747871 5.645465 6.559665 2.315019 0.000000 3.747099 6.988271 2.352098 1.440172 4.375630 5.319617 5.790915 2.267726 1.546961 0.000000 3.884507 6.840755 2.353472 2.407849 1.451080 2.465258 3.602418 1.535309 3.580182 3.596182 0.000000 2.786465 4.564805 2.429054 2.466188 3.066105 3.282091 4.740747 1.542381 3.081607 2.994476 2.569640 0.000000 6.165157 8.468637 2.419406 3.407621 5.720433 6.768020 7.526655 3.524307 1.519844 2.589376 4.453187 4.532932 0.000000 6.939427 9.125456 3.789388 4.395752 7.036554 8.071755 8.701597 4.764876 2.529774 3.211319 5.858248 5.575352 1.530120 0.000000 1.762751 4.015479 3.723648 3.014077 3.410249 3.333653 4.475129 2.619892 4.123389 3.578401 3.472770 1.400099 5.614079 6.481389 0.000000 4.051251 4.013917 2.753015 3.662362 4.045796 4.038396 5.859641 2.513280 3.470196 3.902223 3.349842 1.400577 4.828814 5.855140 2.387808 0.000000 2.671976 2.718825 4.828124 4.376384 4.554390 4.134657 5.418269 3.893134 5.174014 4.753336 4.689447 2.441587 6.692315 7.454753 1.394733 2.770621 0.000000 4.544334 2.731110 4.116898 4.852901 5.050605 4.724912 6.618835 3.821871 4.666553 5.008543 4.594952 2.446796 6.041719 6.913417 2.785376 1.388889 2.420731 0.000000 3.444103 7.765318 4.574722 3.298973 1.344252 2.211054 1.325726 3.374888 5.418109 4.733095 2.513115 4.048517 6.279391 7.488634 4.110839 5.207231 5.285929 6.184688 0.000000 3.976260 1.762219 4.964995 5.117779 5.244751 4.750771 6.409945 4.341828 5.380607 5.342115 5.130553 2.802640 6.857197 7.629030 2.395776 2.385012 1.386839 1.388985 6.198817 0.000000 3.582804 6.820674 5.610169 4.661755 2.093350 1.320749 1.362761 4.315543 6.603698 6.027193 3.493590 4.282439 7.712295 8.949671 3.988684 5.188158 4.706924 5.767715 2.098969 5.541520 0.000000 5.083631 6.441568 2.076985 3.131102 5.405925 6.115542 7.233523 2.899577 1.094075 2.184412 4.275886 3.143252 2.161463 2.739160 4.126879 3.193487 4.931659 4.177170 6.185060 4.934754 7.125575 0.000000 4.379998 8.008373 3.157574 2.050408 4.989667 6.059284 6.199742 3.158359 2.216945 1.088920 4.275713 4.043481 2.656102 2.967257 4.527566 4.985506 5.718036 6.094794 5.108752 6.387003 6.641665 2.937134 0.000000 3.395342 6.331787 3.040120 2.085028 4.829036 5.568453 6.086145 2.774482 2.201745 1.093361 4.225807 2.930997 3.396529 3.731557 3.184404 3.804249 4.166908 4.670027 5.196718 4.799628 6.219952 2.337896 1.785329 0.000000 4.592916 7.886921 2.551123 2.578835 2.069990 3.293576 3.937690 2.133146 3.648361 3.696755 1.089139 3.484129 4.170151 5.601129 4.404396 4.257153 5.687354 5.569064 2.685754 6.157816 4.132693 4.531230 4.137426 4.534858 0.000000 4.606625 6.667073 2.579846 3.332592 2.072030 2.602177 4.226060 2.150096 3.994686 4.342587 1.088365 2.806316 4.827305 6.292340 3.852561 3.131518 4.866678 4.306761 3.315165 5.035040 3.821875 4.532109 5.111846 4.919998 1.777580 0.000000 6.849101 8.633769 2.576237 4.140161 6.051266 7.026930 8.014100 3.914754 2.132408 3.496729 4.666631 4.860439 1.094429 2.162848 6.087597 4.882443 7.090037 6.073680 6.762092 7.065404 8.081433 2.518450 3.713601 4.256490 4.388519 4.803510 0.000000 6.190420 9.089978 2.684487 3.258809 5.423633 6.605672 7.107134 3.574926 2.136927 2.752432 4.226751 4.847896 1.095307 2.172919 5.886138 5.350771 7.095384 6.652470 5.812382 7.406977 7.452459 3.052880 2.558531 3.750192 3.703225 4.726989 1.764698 0.000000 7.193940 8.735392 4.085320 4.906599 7.525669 8.437318 9.260589 5.108374 2.795321 3.629081 6.327290 5.650864 2.177198 1.094383 6.538386 5.722637 7.343702 6.622947 8.097238 7.365349 9.378246 2.555551 3.608839 3.893994 6.225823 6.654888 2.514922 3.084999 0.000000 6.571747 9.188695 4.165319 4.195018 7.042996 8.101744 8.497911 4.862282 2.802981 2.917182 6.023480 5.646806 2.183103 1.094172 6.354946 6.134730 7.351282 7.163280 7.333479 7.697117 8.852849 3.083880 2.397102 3.326526 5.777697 6.614697 3.081642 2.538911 1.768975 0.000000 7.926594 10.172348 4.583272 5.260958 7.790072 8.888256 9.452394 5.633159 3.477789 4.180053 6.575205 6.557690 2.171604 1.092767 7.512945 6.808320 8.517278 7.897038 8.196335 8.671880 9.763602 3.750509 3.798022 4.778414 6.178003 6.979467 2.504903 2.511614 1.768589 1.766045 0.000000 4.921572 4.864133 2.370554 3.919757 4.343686 4.494978 6.363907 2.655771 3.235518 4.066167 3.349108 2.139410 4.372087 5.490261 3.368206 1.081642 3.852255 2.133333 5.568647 3.363767 5.743510 2.974921 5.097223 4.185541 4.095996 2.929879 4.206711 4.933963 5.351700 5.950190 6.348465 0.000000 2.767781 2.859895 5.796185 5.052392 5.155157 4.640537 5.615014 4.769440 6.055279 5.441547 5.506879 3.416930 7.570257 8.247974 2.152416 3.851820 1.081206 3.401427 5.690203 2.151678 4.941750 5.830239 6.315856 4.758108 6.482321 5.765240 8.045511 7.934148 8.145783 8.036608 9.322459 4.933457 0.000000 5.625955 2.883030 4.721187 5.772774 5.919518 5.552381 7.562675 4.665351 5.271022 5.832499 5.363381 3.423409 6.525048 7.361375 3.867331 2.152414 3.402964 1.081972 7.119281 2.156051 6.645390 4.666237 6.911710 5.524431 6.296842 4.911103 6.399481 7.219129 6.960732 7.727353 8.294464 2.463672 4.298330 0.000000 3.883393 8.535090 4.598285 3.142110 2.129609 3.237026 2.153631 3.557976 5.269210 4.499485 2.830886 4.523053 5.930200 7.069506 4.686709 5.737738 5.965834 6.829991 1.078272 6.907084 3.156736 6.156767 4.654082 5.095513 2.614135 3.771899 6.492849 5.316602 7.790228 6.850907 7.692483 6.008394 6.382923 7.769879 0.000000 4.135110 6.799727 6.539378 5.633241 3.133677 2.098941 2.153895 5.243876 7.534380 6.953580 4.482523 4.985805 8.703636 9.924699 4.513925 5.769146 4.954063 6.130068 3.140457 5.748915 1.078747 7.974651 7.602927 7.044129 5.174607 4.682520 9.053888 8.491311 10.301098 9.820876 10.768124 6.395872 5.025711 6.958359 4.169877 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931427 0.2290238 0.1539920 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= 2.26D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.40D-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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93528099164 -1777.93528099 1 1.772225810809e+03 -8.260944984479e+03 2.673139722326e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 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= 810000000 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= 2.12D+02 6.18D+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= 3.36D+01 1.16D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.84D-01 4.19D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.82D-03 2.91D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.95D-06 2.35D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.30D-08 1.02D-05. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.88D-11 3.30D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.44D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.578 -21.224 293.875 7.761 44.081 268.159 340.535 -26.399 307.944 10.484 56.593 293.946 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82886.800S Sat Aug 28 00:49:27 2021 -2.31344525e+00 -1.94602165e+00 -4.09087007e-01 3.28577896e+02 -2.12238789e+01 2.93875449e+02 7.76076945e+00 4.40807870e+01 2.68158528e+02 -4.4919 -0.0029 -0.0013 -0.0010 4.3240 10.9196 17.6010 29.4332 48.9140 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 16.4195 29.4011 48.8930 63.9211 83.7138 91.6413 111.5760 121.1756 157.5922 170.6978 175.5367 198.8663 216.1649 236.4198 258.8655 273.9125 305.0570 317.9291 354.2256 399.0727 403.0263 426.8772 447.3462 466.6636 506.6647 566.1474 567.9599 630.3193 662.5273 682.2135 688.3199 714.3474 734.8026 748.4094 775.7983 806.3155 819.3242 836.9221 845.9371 887.0093 890.9234 908.9280 909.5177 912.8942 968.1715 984.0404 989.2074 992.2809 1017.7292 1029.4724 1034.6838 1063.4464 1081.8266 1090.0087 1117.0272 1126.6068 1134.8906 1168.1365 1178.1444 1179.0721 1226.7206 1239.9431 1245.6102 1255.9109 1285.6005 1287.1764 1291.1146 1305.7970 1318.3835 1338.3146 1359.3966 1377.9571 1390.9148 1394.5828 1402.9890 1409.8457 1410.7665 1464.5217 1471.8848 1482.9513 1485.0234 1492.8355 1494.3621 1509.0968 1539.5101 1590.5915 1617.9491 3022.8942 3025.9742 3040.1135 3052.0361 3064.5484 3086.8576 3093.5819 3101.1865 3127.5844 3162.9642 3203.1872 3214.6960 3215.9402 3263.3350 3273.1151 4.0965 10.0000 4.4770 5.0188 6.9173 4.3358 3.2622 2.6839 5.8753 6.6279 6.5757 6.3668 2.8668 1.6114 5.1998 5.2184 6.5147 5.6782 6.1727 2.3573 10.2683 2.1603 4.3263 3.2593 7.8741 6.2102 5.1269 4.2001 4.0871 5.3537 3.9171 3.8211 5.1635 3.9847 4.7660 1.9768 5.3442 1.4747 1.6939 1.4558 1.4539 1.6136 2.7174 4.2805 1.8103 1.6382 1.6316 2.6884 5.3372 5.4877 5.2513 2.7890 3.8759 3.7018 2.8588 2.0538 1.8518 1.6452 1.7764 1.8949 4.1028 1.7070 2.1777 1.5975 1.4321 1.4741 1.7788 5.6466 1.3297 2.7606 1.4171 1.4701 2.2273 1.4554 2.1766 1.4649 1.3791 1.2312 1.0546 2.9544 1.0417 1.0888 2.3624 1.0919 3.5234 7.8067 6.3394 1.0362 1.0606 1.0804 1.0713 1.1006 1.1036 1.1015 1.0592 1.1033 1.1090 1.0894 1.0936 1.0951 1.0953 1.0989 0.0007 0.0051 0.0063 0.0121 0.0286 0.0215 0.0239 0.0232 0.0860 0.1138 0.1194 0.1484 0.0789 0.0531 0.2053 0.2307 0.3572 0.3382 0.4563 0.2212 0.9827 0.2319 0.5101 0.4182 1.1909 1.1728 0.9744 0.9832 1.0570 1.4681 1.0934 1.1488 1.6426 1.3150 1.6901 0.7572 2.1137 0.6086 0.7142 0.6749 0.6799 0.7854 1.3244 2.1018 0.9998 0.9347 0.9407 1.5596 3.2571 3.4267 3.3123 1.8584 2.6726 2.5914 2.1016 1.5358 1.4053 1.3227 1.4527 1.5521 3.6376 1.5463 1.9907 1.4846 1.3946 1.4390 1.7471 5.6727 1.3617 2.9132 1.5430 1.6446 2.5388 1.6677 2.5242 1.7155 1.6172 1.5559 1.3461 3.8280 1.3535 1.4297 3.1082 1.4650 4.9201 11.6368 9.7775 5.5790 5.7219 5.8830 5.8796 6.0897 6.1960 6.2111 6.0018 6.3583 6.5371 6.5858 6.6588 6.6728 6.8721 6.9364 0.1704 0.6937 0.9448 0.7974 0.5660 1.6784 2.7653 0.1461 0.5091 0.3649 2.7228 1.2946 2.7754 0.1174 3.7337 1.6775 6.2470 4.2674 2.0315 2.9774 9.8351 2.1854 2.4702 12.3098 54.7860 5.2287 10.0709 13.2878 43.3067 39.6532 18.4936 11.0744 12.6880 16.4708 27.8917 37.6156 87.0479 52.0967 17.4935 32.4874 21.7179 10.0386 29.6535 7.7845 3.1114 25.8921 21.0409 148.8489 41.2212 169.2413 62.4522 34.2742 89.9885 75.6315 63.7732 119.4516 9.5257 46.0665 2.0296 20.8468 127.3492 39.7213 87.8172 71.6036 15.6091 31.8024 71.4550 5.0594 1.5466 1.1680 5.3116 0.6488 41.2181 17.3605 41.2059 11.3214 7.8215 23.2317 2.0351 22.2560 9.9642 14.4499 97.1934 8.8700 108.2474 58.5572 114.5327 45.0566 27.5445 17.6487 83.8785 25.2402 104.1291 56.5834 12.3032 31.4440 1.5217 0.0710 2.2376 0.7914 1.5886 5.3191 0.00 -0.02 0.00 0.09 0.07 -0.01 0.03 -0.08 0.01 0.01 -0.07 0.01 -0.02 -0.05 0.00 -0.02 -0.02 0.01 -0.06 -0.03 -0.00 0.02 -0.07 0.01 -0.07 -0.02 -0.00 0.04 -0.08 0.01 -0.00 -0.07 0.00 0.03 -0.04 0.01 -0.09 0.20 0.01 -0.22 0.26 -0.03 0.03 -0.01 0.00 0.05 -0.04 0.01 0.05 0.02 -0.00 0.07 -0.01 0.01 -0.05 -0.05 -0.00 0.07 0.02 -0.00 -0.05 -0.01 0.00 -0.20 -0.08 -0.02 0.09 -0.10 0.09 0.09 -0.11 -0.08 -0.01 -0.09 0.00 0.00 -0.06 0.01 -0.14 0.24 -0.01 0.05 0.25 0.04 -0.35 0.21 -0.05 -0.17 0.22 -0.01 -0.22 0.41 -0.03 0.05 -0.06 0.02 0.05 0.04 -0.01 0.08 -0.00 0.01 -0.05 -0.07 -0.01 -0.05 0.01 0.00 -0.13 -0.06 0.12 0.06 0.23 -0.09 -0.06 0.01 0.02 -0.09 0.01 0.03 0.09 -0.07 -0.02 0.08 -0.21 -0.07 0.30 -0.13 -0.09 -0.07 0.00 0.04 -0.06 -0.00 0.02 -0.11 0.02 0.02 -0.03 -0.00 0.04 -0.07 0.00 0.05 -0.05 -0.05 -0.01 -0.04 -0.07 -0.02 -0.08 0.00 0.07 -0.03 0.06 0.02 -0.05 0.06 0.03 0.01 0.12 -0.02 0.22 -0.03 -0.03 0.00 0.13 -0.02 0.21 -0.24 -0.11 -0.03 0.01 0.03 -0.13 0.02 -0.02 -0.13 0.02 0.05 -0.00 0.08 0.09 -0.11 -0.03 0.02 -0.02 -0.07 -0.01 -0.08 -0.07 -0.03 -0.01 -0.05 -0.00 -0.07 -0.06 -0.02 -0.03 -0.10 -0.04 -0.02 0.06 0.01 -0.05 0.06 0.04 0.04 0.16 -0.06 0.26 0.08 0.01 0.24 -0.34 -0.16 -0.06 -0.10 0.06 0.02 0.02 -0.03 0.00 -0.02 -0.01 0.02 0.12 -0.11 0.02 -0.03 -0.07 0.05 -0.01 0.08 -0.11 -0.04 0.04 0.02 0.01 -0.07 0.02 0.05 0.05 -0.02 0.18 -0.01 0.08 -0.05 -0.14 0.01 -0.01 -0.03 0.03 -0.03 0.06 0.05 0.08 0.18 -0.03 -0.05 0.01 0.04 0.03 -0.06 -0.02 -0.05 0.02 0.04 0.04 -0.06 -0.08 -0.04 -0.09 0.01 0.00 -0.02 -0.03 -0.02 0.14 0.05 0.07 0.15 -0.04 0.26 -0.07 -0.05 0.24 0.07 0.09 -0.07 -0.26 0.19 -0.09 -0.09 0.04 -0.16 0.11 -0.00 -0.03 -0.07 0.08 0.09 0.32 0.03 0.22 0.14 0.05 0.02 0.18 0.06 0.06 -0.09 -0.05 -0.08 0.05 0.07 0.08 -0.09 -0.12 -0.05 -0.20 -0.03 -0.01 0.26 -0.07 -0.08 0.08 -0.06 -0.07 0.09 0.03 -0.02 -0.01 0.02 -0.04 0.00 -0.05 0.03 -0.03 -0.07 0.03 -0.13 0.04 -0.00 -0.04 0.00 0.02 -0.02 0.05 -0.04 -0.01 0.15 -0.10 0.00 -0.09 0.04 0.01 0.04 0.08 -0.06 0.02 0.06 0.08 0.03 0.04 0.07 -0.02 -0.01 0.02 0.10 0.18 -0.14 -0.05 -0.05 0.05 0.09 0.16 -0.12 0.02 0.01 0.02 0.00 0.03 -0.00 -0.02 0.01 -0.13 0.00 -0.06 -0.07 0.21 -0.19 0.13 0.26 -0.10 -0.11 -0.09 0.04 0.09 -0.16 0.07 -0.03 -0.06 0.12 0.06 0.08 0.08 0.16 -0.02 0.02 -0.02 0.12 -0.03 0.08 0.01 0.11 0.13 0.16 0.26 -0.22 -0.10 -0.14 0.13 0.14 0.23 -0.18 0.05 0.00 0.11 -0.02 0.01 -0.21 0.03 -0.13 0.15 0.03 -0.04 -0.09 0.03 0.01 0.07 0.01 0.02 0.07 0.02 0.01 0.01 -0.00 0.10 -0.06 -0.08 0.21 -0.23 0.03 -0.01 0.09 -0.02 0.03 0.04 -0.13 0.07 0.04 0.05 -0.03 0.05 0.02 -0.03 0.09 0.01 -0.03 -0.09 -0.06 -0.03 -0.14 0.02 -0.08 0.10 0.01 0.01 0.05 0.02 -0.10 0.06 0.01 0.00 0.00 -0.03 0.08 -0.10 0.02 -0.04 0.01 -0.06 0.21 -0.20 0.01 0.04 0.11 -0.19 0.15 -0.08 -0.24 0.06 0.16 0.04 -0.05 0.01 0.07 -0.07 0.07 0.12 -0.06 -0.09 -0.02 -0.04 -0.16 -0.02 -0.01 -0.07 -0.18 0.01 -0.14 -0.03 -0.07 -0.25 0.00 0.05 0.04 0.03 -0.13 0.07 0.00 0.04 -0.04 -0.03 0.04 -0.08 -0.09 0.30 -0.29 -0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.04 0.03 -0.00 0.01 0.00 0.05 -0.16 0.23 -0.04 0.13 -0.16 -0.00 0.01 0.02 0.01 -0.02 -0.01 0.08 -0.09 0.01 -0.02 0.02 0.03 -0.00 0.01 -0.00 -0.01 0.05 0.05 0.02 -0.05 -0.03 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.00 -0.00 0.03 -0.02 -0.06 0.19 -0.23 -0.01 0.01 -0.01 0.03 -0.09 0.13 -0.03 -0.04 -0.07 0.12 -0.16 0.10 0.16 -0.10 -0.08 -0.01 0.03 0.06 -0.06 0.01 0.02 -0.06 0.18 0.01 0.01 0.06 0.19 -0.02 -0.06 -0.20 0.11 -0.20 0.01 -0.00 0.03 0.03 0.00 0.04 -0.02 -0.01 -0.02 0.01 0.00 0.04 -0.04 -0.11 0.35 -0.44 0.06 -0.19 0.26 0.08 0.06 -0.01 -0.03 -0.06 0.01 0.03 -0.05 0.05 -0.00 -0.01 0.04 -0.06 -0.01 -0.01 -0.05 -0.09 0.03 0.00 -0.05 0.01 -0.00 -0.01 0.04 -0.00 -0.03 0.04 -0.12 0.04 0.03 -0.07 -0.01 0.03 0.03 0.05 0.01 0.03 -0.11 -0.10 -0.09 0.06 -0.03 0.04 0.04 0.00 0.06 0.11 -0.05 0.04 0.02 -0.01 0.06 0.12 -0.08 -0.03 0.01 -0.02 0.03 0.04 -0.03 -0.01 -0.11 0.04 0.04 -0.00 0.12 -0.18 0.12 -0.10 -0.23 0.05 0.15 -0.08 -0.02 0.08 -0.11 -0.01 0.01 0.16 -0.28 -0.05 0.02 -0.10 -0.33 -0.03 0.07 0.27 -0.30 0.29 -0.09 -0.04 -0.05 -0.21 0.07 0.15 -0.07 0.03 -0.02 0.01 0.07 0.16 -0.11 -0.03 0.06 -0.05 0.01 -0.16 0.07 -0.04 -0.02 -0.02 0.00 0.02 -0.00 -0.00 0.02 -0.05 -0.01 -0.07 0.00 0.02 0.02 0.07 0.02 0.01 0.05 0.03 0.09 -0.04 -0.00 -0.01 -0.01 0.04 -0.06 -0.08 0.01 -0.09 -0.05 0.00 0.04 0.06 -0.01 -0.02 -0.02 0.04 -0.11 -0.07 0.01 0.14 0.16 -0.02 -0.01 -0.01 -0.02 -0.04 0.00 -0.02 -0.00 -0.01 -0.02 -0.04 0.02 0.03 0.07 0.01 -0.01 -0.01 0.00 0.03 0.05 -0.02 0.08 -0.04 -0.12 0.00 -0.12 -0.05 0.01 -0.11 -0.06 0.00 0.06 0.10 -0.03 0.08 0.03 0.04 -0.35 0.02 0.06 -0.09 -0.30 0.06 0.15 0.51 -0.12 0.47 0.06 0.03 0.01 0.08 -0.02 -0.06 0.01 -0.02 0.01 -0.01 -0.02 -0.06 0.03 0.04 0.09 0.02 0.02 0.06 -0.05 0.02 -0.00 0.15 -0.05 -0.02 -0.11 0.10 -0.01 -0.02 -0.04 0.04 -0.04 -0.10 0.05 -0.14 -0.09 -0.03 -0.08 -0.01 -0.11 0.04 0.01 0.07 -0.01 0.13 -0.04 -0.03 0.15 -0.05 -0.03 -0.08 0.02 -0.07 0.02 0.10 0.06 0.14 0.00 -0.07 0.05 0.10 -0.06 0.04 0.08 0.05 -0.07 -0.01 0.14 0.03 0.06 0.02 -0.13 -0.08 0.16 -0.06 0.00 -0.06 -0.05 -0.01 0.06 -0.03 -0.12 0.02 0.13 -0.04 -0.06 0.18 -0.19 0.07 0.28 0.00 -0.12 -0.10 -0.02 -0.04 -0.11 -0.01 -0.07 0.18 -0.04 -0.06 0.19 0.03 -0.14 0.04 0.09 0.07 -0.05 0.19 -0.08 0.07 0.09 -0.15 -0.11 -0.04 0.19 0.08 0.08 -0.02 -0.21 -0.17 0.23 -0.06 0.04 -0.07 -0.01 -0.19 0.09 -0.06 -0.14 0.08 -0.02 -0.08 0.10 -0.03 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 0.01 0.03 -0.02 -0.00 -0.01 -0.01 -0.04 0.02 0.01 -0.05 0.04 0.01 -0.02 0.02 0.02 0.02 0.02 -0.06 -0.03 -0.00 0.01 -0.01 -0.03 0.00 0.11 0.15 -0.17 -0.01 -0.07 0.02 0.20 0.31 -0.29 -0.00 -0.06 0.02 0.00 0.03 -0.00 0.11 0.13 -0.14 0.00 -0.00 -0.01 -0.03 0.03 0.03 -0.06 0.10 -0.04 -0.10 0.03 0.05 -0.02 0.02 0.05 -0.05 0.04 -0.00 -0.03 0.00 0.01 -0.06 -0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.04 0.01 -0.01 -0.04 0.01 -0.08 -0.19 0.11 0.26 0.43 -0.38 -0.10 -0.22 0.15 0.01 0.05 -0.00 0.01 -0.01 -0.02 0.09 -0.12 -0.02 0.13 0.09 0.10 -0.04 0.10 -0.02 0.11 0.02 0.03 -0.17 0.13 -0.05 -0.17 -0.04 -0.04 0.05 -0.02 0.02 0.01 0.05 -0.04 -0.03 0.09 -0.02 -0.05 0.09 -0.01 -0.19 0.12 0.03 0.02 -0.01 -0.10 -0.02 0.04 -0.02 0.05 0.00 -0.00 -0.00 -0.09 -0.05 0.02 -0.08 -0.04 -0.04 -0.14 0.01 -0.00 -0.14 0.02 -0.05 0.14 -0.01 -0.00 -0.13 0.03 -0.03 -0.13 0.00 0.00 0.11 -0.02 -0.08 0.20 -0.10 -0.18 0.03 0.07 -0.23 0.06 0.25 -0.35 0.22 -0.06 -0.01 0.02 -0.02 -0.07 0.01 -0.02 0.13 0.03 0.01 0.04 0.02 -0.01 0.05 -0.08 0.01 0.03 -0.08 -0.05 -0.07 -0.14 0.04 -0.01 -0.16 0.04 -0.02 0.26 0.00 0.01 -0.27 0.02 0.26 -0.00 0.14 -0.03 0.04 0.06 -0.07 0.04 -0.12 -0.10 -0.05 -0.05 0.03 -0.05 -0.01 0.03 -0.01 -0.00 -0.04 -0.02 -0.02 -0.06 -0.00 -0.03 -0.11 -0.00 -0.18 -0.09 -0.09 -0.13 0.03 -0.03 -0.05 -0.04 0.02 0.05 -0.14 -0.01 -0.03 0.07 -0.01 0.14 -0.00 0.03 0.03 -0.02 0.05 0.02 -0.01 0.02 -0.02 -0.02 0.06 -0.03 -0.01 -0.06 -0.03 -0.01 0.03 -0.03 -0.01 0.01 -0.01 -0.12 -0.01 -0.24 -0.07 -0.13 -0.09 -0.08 -0.13 -0.18 0.05 0.00 -0.12 0.08 -0.07 -0.01 -0.30 -0.04 -0.00 -0.16 -0.02 0.03 0.01 -0.03 -0.01 0.38 -0.06 0.13 -0.01 0.04 0.45 -0.03 0.07 0.03 0.01 0.00 -0.04 -0.03 0.09 -0.06 -0.03 -0.09 -0.05 -0.02 0.05 0.00 0.07 -0.04 0.01 -0.05 0.09 0.08 -0.04 0.02 0.04 0.03 0.01 0.03 0.04 -0.03 -0.02 0.05 0.01 0.00 -0.02 -0.00 -0.00 -0.01 0.01 -0.00 0.04 -0.02 0.07 0.12 -0.03 0.06 0.04 -0.02 -0.03 -0.04 -0.01 -0.03 0.05 -0.02 0.03 -0.08 -0.02 -0.08 -0.04 -0.01 -0.04 -0.06 -0.00 -0.05 -0.06 -0.01 -0.06 -0.06 -0.01 -0.06 0.00 -0.04 -0.02 -0.07 -0.00 -0.06 0.01 0.03 0.01 0.05 -0.01 0.02 0.17 -0.10 0.16 0.22 -0.02 -0.04 0.05 0.01 -0.08 0.07 -0.06 -0.01 0.14 -0.00 0.01 0.05 -0.02 -0.01 0.15 0.06 0.24 -0.53 0.17 -0.11 0.02 -0.28 -0.46 -0.08 0.01 -0.04 -0.04 -0.03 -0.07 -0.07 -0.01 -0.07 -0.01 -0.07 -0.04 -0.00 0.06 0.03 0.02 -0.02 -0.00 -0.03 0.04 0.02 0.03 -0.05 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.04 -0.00 -0.01 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.01 0.07 -0.05 0.04 -0.00 0.03 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.08 -0.07 -0.02 -0.04 0.03 -0.02 -0.01 0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.01 -0.03 -0.04 -0.02 -0.02 0.01 0.01 0.02 -0.04 -0.01 -0.02 0.00 0.01 -0.01 0.11 -0.02 0.09 -0.04 0.05 -0.04 -0.02 0.09 0.08 -0.00 0.01 0.01 0.00 0.03 -0.00 0.12 -0.11 -0.01 0.13 -0.04 -0.10 -0.46 -0.12 -0.32 0.36 -0.20 0.03 -0.13 0.52 0.24 -0.03 0.01 -0.02 -0.02 -0.02 -0.03 -0.04 -0.03 -0.02 0.01 0.01 0.03 0.00 0.01 -0.03 -0.05 -0.00 -0.01 -0.03 0.02 0.02 -0.06 0.18 0.06 0.18 -0.12 0.22 0.04 0.05 -0.22 0.07 0.08 -0.11 -0.06 -0.09 0.06 0.05 0.01 0.12 0.01 0.02 -0.05 -0.05 -0.09 0.04 0.05 -0.05 0.01 -0.00 -0.04 0.02 0.03 -0.04 -0.08 0.04 0.05 0.01 -0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.03 -0.04 -0.13 -0.01 0.03 -0.03 0.00 -0.01 0.07 0.08 0.05 -0.15 -0.10 -0.01 -0.06 -0.22 -0.23 0.11 0.05 -0.07 -0.02 -0.01 -0.21 0.04 0.04 -0.12 -0.05 0.02 -0.03 -0.16 -0.20 -0.04 -0.15 0.34 -0.04 0.02 -0.03 0.30 0.25 -0.04 0.01 0.00 0.01 0.01 -0.02 0.01 0.03 -0.04 -0.07 -0.09 -0.20 0.01 -0.00 0.20 -0.02 0.02 0.01 -0.09 0.06 0.00 0.07 0.02 -0.00 0.15 -0.02 0.05 -0.01 -0.17 0.16 -0.05 -0.15 0.07 -0.07 -0.02 -0.10 0.06 -0.04 0.01 0.04 0.08 -0.04 -0.03 0.06 -0.01 -0.01 -0.07 0.06 0.02 -0.01 -0.02 0.07 0.16 -0.08 0.25 0.10 -0.04 -0.02 0.02 0.00 -0.02 -0.01 -0.03 -0.03 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 -0.12 0.07 -0.06 0.02 -0.02 -0.07 -0.04 -0.09 -0.01 0.05 -0.01 -0.08 0.16 -0.13 -0.18 -0.01 0.10 -0.01 -0.08 0.10 -0.02 -0.01 0.04 0.04 0.19 -0.09 0.07 0.16 -0.02 0.44 0.18 -0.01 0.24 0.16 -0.06 0.25 -0.12 0.03 -0.04 0.02 -0.02 -0.01 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.16 0.12 -0.10 0.03 -0.20 0.00 0.05 0.10 -0.06 0.03 -0.08 -0.01 -0.07 -0.04 0.30 -0.12 -0.01 0.04 -0.02 0.02 0.05 0.01 0.02 -0.00 0.02 -0.00 0.07 -0.05 -0.13 -0.07 -0.02 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.04 0.12 0.12 -0.18 -0.11 -0.08 0.06 -0.16 -0.10 0.04 0.01 0.12 -0.05 0.10 0.06 -0.11 -0.05 0.04 0.06 -0.03 -0.12 0.12 0.02 -0.01 0.00 -0.09 -0.05 0.14 0.02 0.04 0.01 -0.08 -0.02 0.04 -0.02 0.25 -0.15 -0.21 -0.10 0.08 -0.02 0.07 0.10 -0.11 0.14 -0.11 -0.12 -0.08 0.06 -0.15 -0.09 0.06 -0.19 -0.11 0.05 -0.22 -0.11 0.05 -0.15 -0.07 -0.03 0.14 0.09 -0.15 -0.06 0.04 0.07 -0.02 -0.23 0.24 0.02 -0.03 -0.01 0.01 0.06 0.02 -0.00 0.03 0.02 0.09 -0.08 -0.02 -0.23 0.27 -0.03 0.07 0.08 0.01 -0.00 -0.13 0.11 -0.03 -0.12 0.05 -0.06 -0.02 -0.08 -0.05 0.07 -0.05 0.04 0.07 -0.02 0.15 0.03 -0.00 -0.02 0.01 -0.03 -0.04 0.01 -0.02 0.04 -0.12 -0.02 -0.11 -0.01 -0.03 -0.03 0.01 0.00 0.03 -0.00 0.02 0.00 0.02 0.03 0.06 0.03 0.05 -0.03 -0.11 0.05 0.07 0.02 0.05 -0.06 -0.03 -0.07 0.20 0.14 -0.16 0.22 -0.05 0.13 0.26 0.00 -0.14 0.01 0.06 -0.06 0.02 0.04 -0.02 0.14 -0.22 0.01 -0.00 -0.13 -0.17 -0.35 -0.11 -0.07 -0.03 -0.06 -0.02 -0.13 0.25 -0.02 0.05 -0.04 0.00 -0.03 0.06 0.06 0.07 0.04 0.04 -0.03 -0.15 0.08 -0.08 0.03 -0.15 -0.03 -0.04 -0.05 0.11 -0.00 0.02 0.02 0.02 0.06 -0.18 0.03 0.06 0.11 -0.11 -0.02 0.13 -0.02 0.01 -0.09 -0.03 -0.03 -0.08 0.10 0.07 -0.01 -0.00 0.01 -0.07 -0.05 0.04 -0.08 0.04 0.04 0.06 0.22 -0.07 -0.00 0.03 -0.03 0.05 0.03 0.00 0.09 0.08 -0.09 0.04 0.23 -0.09 0.03 -0.04 -0.05 -0.13 -0.10 0.08 0.00 -0.14 -0.05 -0.07 -0.19 0.07 -0.01 0.05 0.01 -0.03 -0.01 -0.01 -0.08 -0.15 0.07 -0.01 -0.01 0.00 -0.02 0.21 0.16 -0.26 -0.04 0.00 -0.00 0.02 -0.03 0.00 0.03 -0.03 0.08 0.04 -0.01 0.09 0.03 -0.00 0.04 -0.01 0.06 0.09 0.35 -0.17 0.06 -0.02 -0.07 -0.27 -0.18 0.12 -0.03 -0.25 -0.09 -0.04 0.16 0.04 -0.03 0.01 0.00 0.02 0.02 0.01 0.01 0.02 0.02 0.00 0.01 0.03 -0.08 0.04 0.04 -0.10 -0.02 0.01 0.05 0.01 -0.01 0.03 0.01 0.04 -0.03 0.02 -0.02 0.01 -0.03 -0.00 0.14 -0.09 -0.07 0.04 0.03 0.02 -0.04 -0.02 -0.03 -0.02 -0.02 0.01 0.05 0.01 0.01 0.02 0.09 -0.05 0.03 -0.01 -0.05 -0.06 -0.05 -0.01 -0.01 0.07 0.05 -0.05 -0.08 -0.01 -0.01 -0.05 -0.03 -0.05 0.01 -0.03 0.05 -0.05 0.06 0.05 -0.05 -0.07 0.12 -0.22 -0.52 0.56 -0.20 0.12 -0.02 -0.07 -0.01 -0.08 -0.04 -0.07 -0.03 -0.02 0.01 0.03 -0.01 0.01 -0.03 -0.01 0.06 0.03 0.20 -0.09 0.09 -0.00 -0.10 -0.11 -0.07 -0.01 0.02 0.14 0.10 0.01 -0.12 -0.08 -0.09 0.26 0.22 0.20 -0.08 0.06 0.00 -0.05 -0.02 0.05 -0.04 -0.02 0.02 -0.00 -0.02 0.03 0.02 -0.01 -0.00 0.00 0.01 -0.01 -0.03 -0.04 0.03 -0.03 0.01 -0.02 0.01 -0.01 -0.04 0.02 0.01 -0.03 -0.02 0.00 0.04 0.03 0.03 0.02 0.02 -0.01 -0.06 0.04 0.04 -0.10 -0.07 -0.01 -0.11 -0.15 -0.20 -0.08 -0.11 -0.28 0.01 -0.01 -0.01 -0.03 -0.14 -0.28 0.01 0.02 0.02 0.03 -0.03 0.03 -0.07 0.08 -0.11 -0.10 0.02 0.09 -0.04 0.06 0.16 -0.17 0.08 -0.06 0.00 0.09 0.01 0.09 0.05 0.09 0.04 0.02 -0.00 -0.03 0.01 -0.00 0.03 -0.00 -0.06 -0.22 -0.03 0.08 -0.04 -0.29 -0.21 -0.20 -0.06 -0.38 0.00 -0.02 -0.02 0.01 0.03 0.03 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.05 0.05 -0.04 -0.03 -0.05 0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.03 0.00 -0.01 0.13 -0.09 -0.03 -0.12 -0.03 -0.02 0.03 -0.01 -0.03 -0.03 -0.01 -0.02 0.12 0.05 0.13 -0.02 0.02 -0.00 -0.04 -0.00 -0.01 0.02 0.03 -0.03 -0.01 0.04 -0.01 0.00 -0.00 0.04 -0.00 0.01 0.01 -0.00 -0.00 0.04 -0.00 -0.01 -0.01 0.22 -0.04 -0.10 -0.29 0.03 -0.30 -0.29 0.05 0.24 0.04 -0.03 -0.18 0.16 -0.06 0.03 -0.07 0.28 0.07 0.29 0.12 0.38 -0.02 0.02 0.04 -0.22 -0.02 0.03 0.03 0.05 -0.22 0.06 0.04 -0.07 -0.01 0.10 -0.02 0.01 -0.01 0.05 0.00 0.03 0.01 0.00 -0.02 -0.01 -0.04 -0.02 -0.05 -0.04 0.04 0.03 0.12 0.08 -0.07 0.03 0.04 -0.02 0.01 -0.03 0.01 -0.00 -0.04 0.00 -0.04 -0.03 -0.02 0.11 0.06 0.04 0.07 0.01 -0.12 -0.01 0.03 -0.12 -0.01 0.03 0.05 0.11 0.06 0.10 -0.03 -0.05 0.12 -0.15 -0.09 0.07 0.16 -0.01 0.07 -0.06 0.02 0.12 0.10 -0.10 0.02 -0.06 0.03 -0.07 -0.02 -0.05 0.00 0.00 -0.01 -0.11 -0.03 -0.02 -0.02 0.12 0.04 -0.16 -0.08 0.02 -0.22 -0.08 0.03 -0.04 -0.03 0.01 0.23 -0.16 0.07 -0.01 -0.20 0.05 0.10 -0.01 -0.04 0.26 -0.22 -0.12 0.10 -0.31 -0.12 0.09 -0.12 0.00 -0.12 -0.17 0.04 0.22 0.14 -0.25 0.03 -0.13 0.05 -0.11 -0.03 -0.09 0.00 -0.04 0.01 -0.03 -0.00 -0.03 -0.01 0.03 -0.02 0.00 0.01 -0.02 0.03 0.01 -0.03 0.05 -0.01 -0.00 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.04 0.04 -0.01 -0.01 -0.02 0.02 -0.04 -0.04 0.02 0.03 0.00 -0.08 0.03 0.15 -0.10 -0.00 0.01 -0.01 0.02 0.01 -0.00 0.07 0.18 -0.16 -0.11 -0.09 0.11 -0.10 -0.10 0.10 0.01 0.10 -0.02 0.00 0.00 0.02 0.03 0.06 -0.02 0.00 -0.00 -0.01 -0.03 -0.03 0.01 -0.05 -0.01 -0.02 -0.08 -0.05 0.05 0.05 0.01 -0.33 0.24 -0.08 0.02 -0.00 0.02 -0.01 0.01 0.02 -0.00 0.04 0.02 -0.00 0.03 0.01 -0.01 0.01 -0.01 0.02 -0.24 -0.35 0.31 -0.29 -0.35 0.34 -0.00 0.10 -0.03 0.01 0.01 0.03 0.00 -0.01 -0.02 0.02 -0.07 -0.09 0.14 -0.08 0.03 0.09 -0.14 -0.04 0.24 -0.06 0.04 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 0.02 -0.01 -0.02 0.03 -0.07 -0.01 -0.02 -0.01 0.04 0.01 -0.04 -0.03 0.05 -0.11 -0.16 0.10 0.10 -0.03 -0.00 -0.01 -0.01 -0.02 0.01 -0.20 -0.14 0.16 -0.20 0.21 0.10 -0.04 0.09 -0.04 -0.23 0.16 0.11 0.01 -0.01 0.02 0.01 0.13 -0.05 0.01 0.02 -0.01 -0.09 -0.05 0.06 0.04 0.15 -0.11 -0.10 -0.09 0.03 -0.01 0.08 -0.15 0.03 0.07 -0.09 -0.03 -0.02 -0.01 -0.05 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.03 -0.15 0.28 0.05 -0.01 0.27 -0.12 -0.40 0.13 0.09 0.02 -0.01 0.04 0.00 0.03 -0.02 0.02 -0.02 0.02 0.07 -0.04 -0.02 0.25 0.00 -0.04 -0.01 0.11 0.07 0.01 0.01 -0.01 -0.02 -0.01 -0.03 -0.02 -0.03 -0.00 0.08 0.04 0.13 0.04 0.08 -0.11 0.03 0.04 -0.06 0.07 -0.04 0.16 -0.14 -0.11 -0.02 -0.04 -0.03 0.03 -0.08 -0.06 0.05 -0.12 0.14 -0.19 -0.07 -0.08 -0.08 -0.16 0.12 -0.05 0.03 0.09 -0.02 -0.03 -0.01 -0.02 -0.13 -0.08 0.18 -0.02 -0.03 -0.01 0.01 0.07 -0.06 0.02 -0.07 -0.01 0.07 0.01 -0.13 0.04 -0.11 0.19 0.01 -0.10 0.16 -0.11 -0.05 0.04 -0.11 -0.06 0.04 -0.14 -0.09 0.06 -0.14 -0.08 0.06 -0.07 0.00 -0.02 0.05 -0.06 -0.19 -0.20 0.29 -0.06 0.25 0.29 -0.17 -0.04 -0.02 -0.05 -0.02 -0.03 0.00 0.02 0.03 0.02 -0.02 -0.02 -0.00 0.17 0.02 0.04 -0.08 0.06 0.09 0.01 0.00 -0.00 0.00 -0.04 0.01 -0.02 -0.01 -0.02 0.02 0.12 0.07 0.01 0.04 -0.04 -0.04 -0.03 0.00 0.02 0.05 -0.01 0.05 0.07 -0.17 -0.03 -0.01 0.00 -0.04 -0.04 0.03 -0.18 -0.16 0.08 0.08 -0.06 -0.11 -0.10 -0.02 0.01 0.02 -0.16 0.06 -0.01 -0.04 0.02 0.15 0.23 -0.16 -0.02 -0.01 -0.02 -0.02 0.02 -0.04 -0.05 -0.13 0.03 0.01 -0.03 -0.05 0.04 0.06 -0.19 0.14 -0.07 0.07 -0.07 -0.02 0.01 -0.08 -0.03 0.02 -0.06 -0.04 0.03 -0.06 -0.04 0.04 -0.04 -0.01 0.01 0.06 -0.22 -0.05 -0.20 -0.08 0.11 -0.10 -0.50 0.38 -0.01 -0.08 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.01 0.04 -0.02 0.01 -0.08 0.02 -0.04 -0.02 -0.02 -0.10 0.03 -0.07 0.11 -0.04 0.09 -0.12 0.01 -0.06 0.07 0.06 -0.12 0.03 -0.00 0.02 0.00 0.03 0.05 -0.01 0.09 -0.14 0.21 0.03 0.02 -0.03 0.02 -0.00 0.01 0.01 0.01 -0.01 0.01 0.05 -0.02 -0.05 0.08 -0.09 -0.04 -0.02 0.08 -0.12 -0.00 0.06 -0.04 0.09 -0.12 0.02 0.15 -0.07 -0.00 -0.03 0.02 0.03 0.03 0.01 0.06 0.07 0.02 0.06 0.07 -0.03 0.05 -0.20 0.35 -0.02 -0.08 0.16 0.04 -0.01 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.02 -0.03 -0.12 0.03 -0.01 -0.15 -0.20 0.24 -0.23 -0.22 0.26 -0.10 0.27 -0.35 0.01 -0.05 0.04 -0.01 -0.01 -0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.00 0.02 0.01 0.06 0.07 -0.14 0.21 -0.03 0.06 -0.11 0.01 -0.11 0.11 -0.07 0.07 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.10 -0.05 -0.02 0.06 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.04 0.10 -0.01 0.13 -0.03 -0.01 -0.10 0.10 -0.03 -0.03 -0.06 0.10 -0.16 0.02 -0.09 0.01 -0.02 -0.00 -0.03 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 -0.03 -0.04 0.02 0.06 0.23 -0.17 0.14 0.12 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.12 -0.01 0.12 0.02 0.08 -0.17 0.08 0.07 -0.14 -0.17 0.37 -0.58 -0.05 0.07 -0.12 0.00 -0.04 -0.04 -0.02 0.00 -0.01 -0.03 -0.00 -0.06 0.02 -0.00 -0.01 -0.02 0.03 -0.05 -0.00 0.05 -0.04 -0.02 0.09 -0.11 -0.00 -0.06 0.02 0.00 0.03 -0.01 0.02 0.04 -0.00 0.01 -0.09 0.09 -0.05 0.08 0.12 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.11 0.17 0.01 0.24 0.12 0.23 -0.23 -0.04 -0.15 0.10 -0.12 0.01 0.03 -0.05 0.07 0.07 -0.02 -0.08 0.03 -0.06 0.10 0.02 0.04 0.00 0.03 0.03 0.02 0.02 0.01 -0.02 -0.02 -0.15 0.12 -0.04 -0.12 0.08 0.03 -0.02 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 -0.03 0.21 0.14 0.25 -0.30 -0.13 -0.06 -0.14 -0.16 -0.02 0.08 -0.18 0.28 0.09 -0.22 0.31 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.07 -0.11 0.05 -0.13 0.21 0.06 -0.12 0.19 0.02 -0.04 0.02 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 -0.07 0.02 -0.01 0.00 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.07 -0.01 0.06 0.04 0.05 -0.08 -0.01 -0.03 0.01 -0.04 0.01 -0.00 0.06 -0.05 0.02 0.01 -0.03 -0.04 0.16 -0.19 0.01 0.01 -0.01 0.02 0.01 -0.00 0.02 0.01 -0.02 -0.03 -0.11 0.08 -0.09 -0.10 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.06 0.06 0.05 -0.12 -0.07 0.02 -0.06 -0.08 0.02 -0.02 0.15 -0.14 -0.14 0.48 -0.63 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.04 0.17 0.09 0.20 0.05 -0.02 -0.05 0.02 0.01 0.05 -0.01 0.03 0.03 0.01 -0.02 0.02 0.07 0.04 -0.22 -0.10 0.04 0.04 -0.15 -0.09 -0.09 -0.04 -0.02 -0.02 0.01 -0.07 -0.04 -0.09 -0.01 0.00 -0.02 0.01 0.01 -0.03 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 0.03 0.02 0.03 0.06 -0.22 -0.08 0.01 -0.02 -0.19 0.07 0.12 -0.12 -0.09 -0.08 0.01 -0.11 -0.10 -0.04 -0.36 0.34 -0.19 0.18 0.05 0.35 0.04 0.02 0.15 0.14 0.22 -0.10 -0.05 -0.09 0.18 0.03 0.01 -0.04 -0.04 -0.05 0.04 0.01 -0.05 0.03 0.04 0.08 -0.02 0.04 -0.01 0.05 0.01 -0.03 -0.03 0.03 -0.02 -0.00 -0.04 0.10 0.18 -0.04 -0.05 -0.16 0.01 0.04 -0.02 -0.02 -0.03 0.00 -0.02 -0.02 -0.01 0.16 -0.02 -0.01 -0.01 -0.10 0.05 -0.01 -0.03 -0.03 0.11 0.01 0.06 0.18 0.18 -0.12 -0.04 -0.01 -0.05 -0.00 0.00 -0.01 -0.14 -0.04 0.17 -0.01 -0.05 0.08 -0.08 0.11 -0.05 0.04 0.06 -0.11 -0.03 -0.00 0.01 -0.13 -0.05 0.07 -0.02 -0.02 -0.02 0.01 -0.09 -0.03 0.00 0.07 -0.06 0.00 0.07 0.05 0.07 -0.06 0.24 -0.02 0.11 -0.01 -0.09 0.13 -0.09 0.04 0.02 0.10 0.05 0.02 0.06 0.10 0.10 -0.05 -0.03 -0.07 0.12 -0.24 -0.24 0.33 0.10 0.35 -0.29 0.04 0.04 -0.09 -0.03 -0.05 0.03 -0.03 -0.01 -0.03 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.03 0.11 0.01 -0.03 -0.07 0.06 0.07 0.01 -0.03 -0.06 -0.03 -0.06 -0.05 -0.03 0.08 0.03 -0.04 -0.01 -0.11 0.06 -0.00 -0.04 0.02 0.17 0.24 -0.01 -0.08 -0.15 0.14 -0.05 -0.01 -0.05 -0.01 0.00 -0.01 0.04 0.12 -0.07 0.03 0.04 -0.02 -0.05 -0.02 0.03 -0.04 -0.07 0.04 -0.06 -0.02 0.02 0.02 0.08 -0.06 -0.06 -0.07 -0.04 -0.01 -0.11 0.00 -0.02 0.05 -0.04 -0.03 0.03 0.11 0.16 0.25 0.14 0.06 0.41 -0.10 -0.08 0.12 -0.09 0.04 0.03 0.08 0.06 0.02 0.05 0.11 0.10 -0.05 -0.04 -0.09 0.14 0.17 0.32 -0.23 -0.16 -0.21 0.18 0.02 0.02 -0.03 -0.09 -0.11 -0.01 -0.07 -0.04 -0.04 -0.01 0.03 0.03 -0.04 0.02 0.00 -0.08 -0.11 -0.14 0.05 0.04 0.04 0.04 0.12 -0.06 0.01 -0.07 -0.01 -0.05 -0.05 -0.02 -0.10 0.03 0.03 0.00 -0.10 -0.00 0.05 0.09 0.03 0.15 0.09 0.24 -0.05 0.09 -0.09 -0.03 -0.03 -0.05 0.00 0.01 -0.03 0.00 -0.14 -0.07 -0.01 0.03 0.03 0.07 -0.07 -0.06 0.03 0.10 0.06 -0.05 -0.01 0.01 0.11 -0.11 0.03 -0.05 -0.05 -0.04 0.04 -0.08 0.08 0.05 0.11 0.02 0.05 0.12 0.06 0.19 0.12 -0.01 0.25 -0.06 0.33 -0.12 0.22 -0.12 0.09 0.01 0.21 0.02 0.01 0.11 0.12 0.18 -0.09 -0.03 -0.03 0.12 -0.05 -0.28 0.15 0.06 0.06 -0.09 -0.13 -0.02 0.13 -0.05 -0.18 0.07 -0.07 0.00 -0.04 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.04 0.02 -0.11 -0.03 -0.02 0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.02 0.01 -0.00 0.02 0.04 0.18 -0.03 -0.01 -0.03 0.03 -0.01 0.01 -0.03 -0.05 -0.09 -0.02 -0.04 -0.02 0.00 0.04 0.04 0.00 -0.02 -0.01 -0.00 0.03 0.04 -0.01 -0.04 -0.04 0.01 -0.00 -0.00 -0.05 0.03 -0.00 0.01 0.01 0.01 0.13 0.07 -0.02 0.03 0.08 0.18 0.03 0.06 0.20 -0.03 -0.01 -0.06 -0.01 -0.02 -0.02 -0.17 0.42 -0.23 -0.03 -0.07 0.43 -0.13 -0.10 0.33 0.15 0.35 -0.15 -0.07 0.04 0.20 -0.02 0.04 -0.00 0.03 -0.01 0.02 0.04 -0.03 -0.04 0.01 0.02 -0.01 0.01 0.00 0.01 -0.01 0.04 0.04 -0.04 0.03 0.00 0.11 0.14 0.11 -0.04 -0.11 -0.13 -0.03 -0.05 0.01 -0.01 0.03 0.02 0.03 0.02 0.01 0.10 -0.03 -0.03 0.02 0.05 0.03 0.00 -0.03 0.07 -0.03 -0.10 -0.07 -0.10 0.02 -0.06 -0.03 -0.01 -0.05 -0.03 -0.04 0.01 -0.02 -0.14 -0.18 -0.05 0.04 0.06 -0.00 -0.12 -0.14 -0.03 0.13 0.20 0.02 0.01 -0.00 0.22 -0.10 -0.00 0.02 0.03 0.02 0.07 0.07 -0.08 0.01 0.11 0.02 -0.03 0.01 0.14 -0.08 -0.19 0.18 -0.18 -0.01 -0.15 -0.05 0.21 -0.13 -0.09 -0.05 0.19 -0.09 -0.08 0.20 0.07 0.18 -0.07 -0.06 0.01 0.13 0.21 0.06 -0.16 -0.15 0.01 -0.06 -0.08 0.36 -0.04 0.03 0.09 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.02 0.06 0.05 0.07 -0.05 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.02 -0.04 -0.07 0.05 0.00 0.01 0.00 -0.05 -0.09 0.05 -0.00 -0.00 -0.01 0.01 0.05 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 -0.06 0.06 -0.09 0.10 0.00 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.23 0.39 -0.32 0.00 -0.01 0.02 0.35 0.53 -0.46 0.00 -0.02 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.04 -0.05 -0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.08 -0.10 -0.01 0.06 0.00 0.11 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.09 0.06 -0.04 -0.07 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.06 -0.11 -0.15 -0.10 0.06 -0.16 -0.05 0.19 0.40 -0.02 -0.04 0.01 -0.02 -0.03 -0.00 -0.06 -0.24 0.06 0.07 0.15 -0.38 0.27 0.16 -0.28 0.04 -0.26 0.11 -0.08 -0.36 0.17 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.04 -0.04 0.01 0.01 -0.01 -0.08 -0.12 0.10 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.03 0.05 -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 -0.02 -0.03 0.03 0.41 0.68 -0.57 0.02 0.03 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.03 0.04 -0.00 -0.01 0.01 0.01 -0.03 0.04 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.11 -0.14 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.01 -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 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.19 -0.57 0.74 0.04 -0.15 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 -0.04 -0.03 -0.02 0.01 0.01 0.04 -0.00 0.03 0.00 -0.06 -0.01 -0.02 0.02 0.01 0.01 0.01 0.01 0.02 0.02 -0.02 -0.04 0.02 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 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.03 -0.04 0.03 -0.01 0.00 0.00 0.02 0.12 -0.14 0.01 0.01 0.01 0.02 0.06 -0.05 -0.01 0.02 0.01 -0.03 -0.00 -0.16 0.11 -0.08 0.12 0.02 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.04 0.02 -0.07 0.16 -0.16 0.22 -0.48 0.74 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.06 0.01 -0.10 -0.08 -0.06 0.02 0.03 0.07 0.05 0.00 -0.02 -0.10 -0.09 -0.05 0.05 0.02 0.02 0.03 0.01 0.06 0.04 -0.06 -0.11 0.04 0.09 -0.03 -0.02 0.03 -0.01 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 -0.03 -0.10 -0.01 -0.02 -0.02 0.01 0.00 0.16 -0.03 0.08 0.02 0.02 0.02 0.04 0.15 -0.14 -0.02 0.06 0.04 -0.08 0.02 -0.38 0.25 -0.19 0.29 0.04 0.03 -0.03 -0.03 0.00 -0.01 0.01 -0.01 0.04 0.04 0.03 -0.01 -0.04 -0.05 0.08 -0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 -0.11 0.06 -0.03 -0.04 0.19 0.00 0.49 -0.40 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.06 -0.01 0.12 0.09 -0.06 0.04 0.05 0.01 0.10 0.08 -0.01 -0.20 -0.15 0.07 -0.06 -0.03 -0.03 -0.03 -0.02 -0.06 -0.05 0.07 0.10 -0.03 -0.09 0.03 0.02 -0.03 0.01 -0.01 0.02 0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.21 0.01 0.05 0.02 -0.01 -0.00 0.25 0.05 -0.03 -0.02 -0.03 -0.02 -0.04 -0.17 0.16 0.02 -0.06 -0.04 0.03 -0.09 0.43 -0.26 0.30 -0.31 -0.05 -0.04 0.03 0.03 -0.00 0.01 -0.01 0.01 -0.04 -0.05 -0.04 0.02 0.04 0.06 -0.09 0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.01 0.11 -0.05 -0.13 0.17 0.23 0.24 0.10 0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.01 0.05 0.00 -0.00 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.04 0.04 0.13 -0.02 -0.02 -0.13 0.03 -0.03 -0.01 -0.00 0.01 -0.00 0.04 0.06 -0.04 -0.11 -0.06 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.07 0.25 -0.04 -0.18 -0.08 -0.01 -0.09 -0.20 0.02 -0.02 0.10 -0.07 0.02 -0.06 0.40 0.22 -0.13 0.16 0.12 -0.08 0.14 0.03 0.13 0.23 0.09 -0.05 -0.20 -0.34 0.47 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.04 -0.05 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.00 -0.06 -0.07 0.07 -0.03 -0.02 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.02 -0.02 0.00 0.01 -0.01 -0.06 -0.09 0.07 -0.01 -0.01 0.00 0.05 0.08 -0.06 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.06 0.06 0.03 0.01 0.08 0.02 -0.02 -0.07 -0.02 -0.04 -0.03 0.02 -0.05 0.04 0.01 -0.02 0.02 0.03 -0.01 0.03 0.03 0.03 -0.03 0.03 0.02 -0.02 0.02 0.02 -0.03 0.32 0.51 -0.44 0.02 0.06 -0.05 -0.24 -0.41 0.35 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.07 -0.04 0.01 -0.04 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.01 -0.05 -0.10 0.04 -0.09 0.08 -0.01 -0.04 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.04 -0.00 -0.01 0.05 0.01 -0.00 -0.00 -0.00 0.01 0.03 -0.03 -0.01 -0.00 -0.02 -0.02 -0.01 0.03 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.18 0.01 0.19 0.21 0.05 0.46 0.15 -0.08 -0.41 -0.04 -0.01 -0.11 0.07 -0.01 0.04 -0.24 -0.02 0.02 0.34 0.09 0.05 0.15 0.12 -0.21 -0.01 -0.16 0.07 0.02 -0.13 -0.05 -0.11 -0.17 0.14 -0.03 -0.02 0.00 0.07 0.14 -0.09 0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.08 -0.10 0.04 0.08 -0.03 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 0.02 0.07 0.01 -0.12 -0.11 0.17 0.01 -0.12 -0.04 -0.03 -0.02 0.03 -0.02 -0.02 0.02 -0.04 -0.03 0.08 0.07 0.03 -0.08 -0.00 -0.01 -0.01 0.03 0.05 -0.05 0.01 0.01 -0.00 -0.02 -0.05 0.02 0.02 -0.02 -0.02 -0.00 0.01 0.00 0.01 0.02 0.01 -0.28 -0.19 -0.03 -0.10 0.00 -0.28 -0.10 0.05 0.21 -0.04 -0.06 -0.04 0.03 -0.10 0.08 0.27 -0.05 0.06 -0.26 -0.13 0.05 -0.05 -0.03 0.10 0.09 0.23 -0.14 0.05 0.19 -0.03 -0.19 -0.29 0.25 -0.03 -0.02 0.04 0.14 0.19 -0.17 0.03 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.02 -0.03 0.04 0.14 -0.04 -0.06 0.05 0.07 0.31 -0.15 -0.19 -0.07 0.04 0.05 0.12 -0.05 -0.01 0.01 0.03 -0.01 -0.09 -0.14 0.08 -0.12 0.02 0.01 0.08 -0.05 0.01 0.05 0.04 -0.02 -0.03 -0.04 0.03 0.00 0.05 0.05 -0.03 -0.01 -0.04 -0.06 -0.03 -0.08 -0.02 0.07 0.07 -0.08 0.11 0.09 0.04 -0.02 -0.00 -0.06 -0.07 -0.04 -0.04 0.01 -0.07 -0.08 -0.17 0.10 -0.02 -0.11 0.01 -0.21 -0.26 -0.29 0.24 0.07 0.12 0.19 0.08 -0.05 0.06 0.05 -0.06 -0.02 -0.04 0.09 0.02 0.00 0.01 -0.05 -0.06 0.11 -0.03 -0.05 -0.03 -0.04 -0.06 -0.09 -0.00 0.08 0.07 -0.06 0.17 0.16 -0.15 0.26 0.22 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.07 -0.03 -0.06 -0.14 -0.13 0.16 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.14 -0.01 0.10 0.03 -0.00 0.03 0.17 0.17 -0.13 -0.03 0.07 -0.10 0.15 -0.05 0.03 -0.10 -0.07 0.10 0.03 0.07 -0.11 0.00 0.11 0.13 -0.07 -0.05 -0.11 -0.12 -0.05 -0.14 -0.01 0.11 0.12 -0.00 0.00 -0.00 0.09 -0.05 0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.17 -0.05 0.01 -0.38 -0.02 0.21 0.14 -0.04 0.04 -0.10 0.02 0.08 -0.09 -0.01 -0.10 0.10 -0.25 -0.14 0.05 0.10 0.10 -0.04 0.17 0.19 -0.15 -0.00 0.02 0.05 -0.02 -0.07 -0.15 -0.06 -0.11 -0.18 0.10 0.08 0.19 -0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.09 0.09 0.02 -0.06 -0.10 0.11 0.00 0.03 0.02 0.19 -0.10 -0.13 -0.06 0.04 0.04 -0.11 -0.05 -0.08 -0.01 -0.06 0.07 0.10 0.14 -0.10 0.07 -0.11 -0.07 -0.09 0.06 -0.03 -0.08 -0.05 0.04 0.04 0.05 -0.05 -0.01 -0.08 -0.09 0.04 0.03 0.08 0.08 0.03 0.10 0.00 -0.07 -0.09 -0.11 0.15 0.14 -0.06 0.03 -0.00 -0.03 -0.07 -0.05 0.04 -0.03 0.05 -0.01 -0.01 -0.19 0.02 0.13 -0.00 0.02 -0.14 0.29 -0.27 0.04 -0.24 -0.15 -0.10 0.07 -0.15 -0.09 0.08 0.04 0.06 -0.08 0.02 0.06 -0.05 0.05 0.08 -0.10 0.05 0.09 0.06 0.03 0.10 0.13 -0.08 -0.07 -0.12 -0.08 0.27 0.23 -0.09 0.12 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.07 0.00 -0.03 -0.01 0.07 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.10 -0.05 -0.11 -0.13 0.01 0.05 0.10 -0.02 0.00 0.01 0.01 0.03 -0.01 -0.01 0.09 0.15 -0.12 0.03 -0.12 0.13 0.00 0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 -0.03 -0.00 0.03 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.36 -0.25 -0.16 0.00 0.03 -0.06 0.04 0.15 0.04 0.02 0.04 -0.04 0.05 0.08 -0.00 0.18 0.08 -0.11 0.05 0.12 -0.15 -0.34 -0.28 0.21 -0.30 -0.11 0.15 0.08 0.24 -0.21 0.02 -0.02 -0.06 0.04 -0.07 -0.06 0.03 0.02 0.05 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.10 -0.07 -0.08 -0.02 -0.08 -0.04 0.03 -0.03 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.17 0.22 0.24 -0.08 -0.06 -0.05 0.03 0.04 0.02 0.00 -0.01 -0.11 -0.02 0.02 0.03 0.09 0.06 -0.03 -0.01 -0.06 0.05 -0.01 -0.08 -0.11 0.01 0.01 0.02 -0.01 0.03 0.03 0.01 -0.06 -0.06 -0.04 0.04 0.04 0.00 0.02 0.02 0.00 -0.01 -0.01 -0.27 -0.15 0.05 0.19 0.42 0.08 -0.02 0.03 0.06 -0.02 -0.02 0.14 -0.22 -0.22 -0.13 0.22 0.08 -0.05 0.18 0.10 -0.10 -0.10 -0.10 0.12 -0.05 -0.02 0.04 -0.01 0.01 0.01 -0.10 0.12 0.10 -0.19 0.21 0.13 0.01 -0.05 -0.07 -0.02 0.09 0.09 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.00 0.04 0.01 0.01 0.05 -0.03 -0.08 0.06 -0.01 -0.02 -0.00 -0.01 -0.01 -0.02 0.02 0.02 -0.14 0.15 0.00 -0.02 0.00 0.01 -0.02 -0.04 0.02 0.07 -0.11 -0.01 -0.08 0.06 0.05 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.17 0.18 -0.10 -0.05 -0.15 0.02 -0.04 -0.03 0.06 -0.02 0.01 -0.07 0.07 0.08 0.12 -0.07 0.01 0.02 -0.03 -0.03 0.04 0.03 0.02 0.10 0.22 0.07 -0.04 -0.09 -0.01 0.14 0.13 0.26 -0.35 -0.32 -0.08 -0.06 0.02 -0.01 0.09 0.02 0.03 0.02 0.02 -0.05 -0.01 -0.05 0.03 0.01 -0.03 -0.03 -0.05 -0.18 -0.18 0.18 -0.20 -0.11 0.32 -0.07 0.14 -0.06 0.13 0.11 0.04 -0.08 -0.05 0.00 -0.01 -0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.00 0.01 0.01 0.00 0.00 0.02 -0.02 -0.02 0.05 -0.05 -0.03 0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 0.02 0.01 -0.02 0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.06 0.07 0.03 -0.09 0.01 -0.05 0.03 0.07 0.11 -0.00 -0.10 -0.12 0.04 -0.03 -0.03 0.26 -0.13 0.04 -0.03 0.02 0.02 0.01 0.00 0.04 -0.04 -0.10 -0.02 0.00 0.01 -0.00 -0.05 -0.10 -0.04 0.13 0.16 0.02 -0.04 -0.00 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 -0.03 -0.01 0.01 0.01 0.02 -0.03 -0.32 0.26 0.07 -0.30 0.45 0.31 -0.29 -0.06 -0.29 0.07 0.03 0.00 -0.06 0.09 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.02 0.00 -0.02 -0.02 -0.01 -0.06 0.13 0.11 0.01 -0.04 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.10 -0.01 0.01 0.03 -0.02 0.01 0.18 -0.04 -0.08 -0.01 -0.01 -0.05 -0.01 -0.03 0.02 0.02 0.02 -0.01 -0.03 0.01 -0.08 0.02 -0.02 0.03 0.04 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.02 0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.05 0.06 0.03 -0.08 0.10 0.06 -0.09 0.01 -0.06 -0.32 -0.52 -0.31 0.29 -0.39 -0.37 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.02 0.03 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 -0.07 0.03 -0.05 -0.05 -0.12 -0.04 0.06 0.04 0.00 0.02 -0.01 0.00 0.01 -0.01 0.06 0.00 0.15 -0.05 -0.01 -0.09 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.16 -0.11 -0.49 0.11 0.15 0.21 0.06 0.04 -0.09 0.03 0.09 -0.01 0.00 0.05 -0.03 0.42 -0.08 0.13 0.00 -0.01 -0.11 0.14 0.05 0.13 0.28 0.23 -0.19 -0.13 -0.11 0.30 0.00 0.02 -0.02 -0.00 0.01 0.01 -0.02 -0.00 -0.02 0.03 0.05 0.04 -0.03 0.04 0.04 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.02 0.05 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.01 -0.08 -0.04 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.11 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.08 -0.05 -0.06 0.04 0.00 -0.08 0.00 -0.05 0.04 -0.01 0.01 -0.02 0.03 0.03 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.06 0.03 -0.02 -0.04 -0.07 -0.02 0.03 0.03 -0.01 0.09 0.22 -0.05 -0.09 -0.14 0.01 -0.01 0.00 -0.01 -0.04 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.44 0.46 0.21 -0.28 0.21 0.05 0.44 -0.09 0.22 0.01 0.10 0.08 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.02 -0.08 0.01 0.02 0.03 -0.01 -0.01 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.11 0.05 -0.02 0.08 -0.01 0.00 0.03 0.01 0.01 -0.05 0.06 0.02 0.07 -0.08 -0.01 -0.04 0.04 0.02 0.01 -0.02 -0.01 -0.04 0.02 -0.01 0.01 -0.02 -0.02 0.05 -0.03 -0.00 0.03 -0.05 -0.04 -0.02 0.01 0.00 0.01 0.01 0.00 -0.12 0.04 -0.11 0.02 0.20 -0.19 -0.16 -0.15 0.15 -0.09 -0.25 0.07 0.14 0.32 -0.05 0.01 0.13 -0.07 0.30 0.01 0.15 0.13 0.11 -0.14 0.05 -0.12 0.06 -0.02 -0.15 -0.00 -0.14 0.12 0.04 0.05 -0.06 -0.04 0.44 -0.10 0.19 -0.02 -0.16 -0.12 0.02 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.01 -0.03 0.01 -0.07 0.00 0.02 0.02 -0.01 -0.01 0.01 0.02 0.01 0.05 0.04 -0.02 0.12 -0.05 -0.01 -0.07 0.04 0.01 0.02 0.00 0.01 -0.09 0.07 0.02 -0.07 0.09 0.02 0.03 -0.05 -0.03 0.00 -0.01 -0.01 -0.04 0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.04 -0.00 0.02 -0.04 -0.04 -0.02 0.01 0.00 0.01 0.01 0.00 0.09 -0.07 0.07 0.02 -0.14 0.24 0.13 0.10 -0.17 -0.09 -0.27 0.09 0.10 0.21 -0.03 0.01 -0.15 0.10 -0.30 -0.01 -0.18 -0.13 -0.12 0.17 -0.02 0.15 -0.09 0.00 0.14 0.03 -0.13 0.09 0.04 0.10 -0.11 -0.06 0.48 -0.12 0.21 -0.01 -0.12 -0.09 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.05 0.05 0.02 -0.08 0.11 0.07 0.03 -0.05 -0.02 -0.01 0.06 -0.03 -0.04 -0.01 -0.26 0.30 0.01 0.02 0.04 -0.00 -0.04 -0.03 -0.07 0.05 -0.12 -0.11 0.13 -0.01 -0.02 -0.01 -0.03 0.01 0.02 0.02 -0.05 0.02 -0.01 -0.02 -0.01 -0.00 0.06 -0.03 0.02 0.02 -0.04 -0.03 -0.04 0.03 0.03 -0.00 0.01 0.01 -0.03 0.01 0.01 0.11 0.07 0.19 -0.10 -0.20 -0.11 0.18 0.29 0.04 -0.01 0.20 -0.10 0.05 0.04 -0.07 0.03 0.07 -0.06 -0.08 -0.04 0.05 -0.00 0.02 -0.06 -0.05 -0.06 0.05 0.02 0.00 -0.05 0.11 -0.07 -0.11 0.21 -0.17 -0.06 0.22 -0.07 0.07 -0.18 -0.29 -0.17 -0.10 0.22 0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.02 -0.06 -0.08 -0.04 0.05 0.05 0.02 -0.12 0.01 0.04 0.02 -0.07 0.07 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.07 0.00 -0.03 0.03 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.04 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.04 -0.00 0.03 -0.07 -0.16 -0.03 0.10 0.17 0.02 0.06 0.16 -0.05 0.04 0.05 0.01 0.04 0.05 -0.03 -0.03 -0.03 0.04 0.02 0.02 -0.04 -0.01 -0.04 0.03 0.00 -0.02 -0.01 0.02 -0.01 -0.02 0.06 -0.05 -0.02 0.07 -0.02 0.02 0.29 0.54 0.34 0.14 -0.42 -0.35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.02 0.04 0.12 0.02 -0.01 -0.03 0.02 0.02 -0.00 -0.03 -0.02 0.16 0.03 -0.14 -0.03 0.01 -0.02 -0.02 0.05 0.02 -0.07 -0.02 0.03 -0.08 0.01 -0.01 0.04 -0.05 -0.00 -0.02 0.04 0.01 -0.03 0.01 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.01 0.02 -0.02 -0.01 -0.02 0.04 0.04 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.28 -0.11 -0.20 -0.21 -0.49 0.02 0.16 0.29 0.03 -0.06 -0.03 -0.12 -0.02 -0.37 0.15 0.10 0.10 -0.06 -0.03 -0.08 0.13 0.08 0.08 -0.08 0.02 -0.10 0.05 -0.01 -0.10 0.01 -0.09 0.07 0.06 0.15 -0.13 -0.04 0.18 -0.05 0.07 -0.04 0.02 0.02 -0.02 -0.05 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.05 -0.05 -0.03 -0.08 -0.01 0.01 0.01 -0.03 -0.02 0.03 0.03 0.01 -0.08 0.08 0.04 -0.01 0.01 -0.00 -0.04 0.02 0.00 0.06 -0.01 -0.01 0.05 -0.02 0.01 0.02 -0.04 -0.02 -0.01 0.05 0.03 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.14 -0.05 -0.11 -0.15 -0.37 0.03 0.32 0.55 0.04 0.02 -0.06 0.14 -0.04 0.12 -0.08 0.19 0.16 -0.11 -0.16 -0.13 0.15 0.06 0.08 -0.13 -0.02 -0.14 0.09 0.01 -0.09 -0.04 0.06 -0.06 -0.04 -0.12 0.10 0.04 -0.12 0.03 -0.05 -0.03 -0.11 -0.08 -0.01 0.15 0.12 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 -0.04 -0.02 -0.05 -0.06 -0.03 -0.02 0.03 0.03 0.01 0.00 -0.00 -0.06 0.03 -0.02 0.01 -0.01 0.01 0.02 0.02 0.01 -0.00 -0.02 -0.02 0.01 0.01 0.03 0.01 -0.05 -0.04 -0.03 0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.08 0.03 0.00 -0.06 0.04 0.22 -0.13 -0.25 -0.09 0.09 0.20 0.09 0.07 0.14 -0.01 -0.03 -0.07 0.02 -0.32 -0.18 0.13 0.45 0.21 -0.16 -0.02 -0.07 0.16 0.05 0.14 -0.11 -0.03 0.08 0.08 -0.12 0.14 0.08 0.14 -0.14 -0.07 -0.03 0.01 -0.01 0.04 0.06 0.04 0.01 0.30 0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.02 -0.01 -0.01 0.02 0.04 0.02 0.05 0.06 0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.00 -0.05 0.03 -0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.03 0.03 0.01 0.00 0.03 0.01 -0.04 -0.04 0.07 -0.02 0.03 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.02 -0.04 -0.08 -0.03 -0.00 -0.03 0.05 0.15 -0.11 -0.22 -0.07 0.10 0.21 0.08 -0.07 -0.15 0.03 0.02 0.04 -0.01 -0.25 -0.14 0.10 0.37 0.17 -0.13 -0.02 -0.06 0.13 0.04 0.12 -0.09 -0.02 0.07 0.07 0.23 -0.27 -0.15 -0.27 0.27 0.13 0.07 -0.02 0.03 -0.04 -0.07 -0.05 -0.01 -0.28 -0.21 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.04 0.03 0.08 0.07 0.03 0.05 -0.03 -0.03 -0.06 0.04 0.03 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.02 0.05 -0.05 -0.03 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.10 0.03 -0.04 0.04 -0.03 -0.00 0.03 -0.02 -0.01 -0.02 0.02 0.00 -0.02 -0.02 -0.01 0.04 0.03 0.07 -0.09 -0.03 0.00 0.03 0.03 0.04 -0.01 -0.02 -0.01 0.08 0.15 0.04 -0.06 -0.15 0.06 -0.01 0.08 -0.05 -0.04 -0.02 0.02 0.10 0.05 -0.04 -0.01 -0.02 0.02 0.00 0.03 -0.02 -0.00 0.02 0.01 -0.33 0.39 0.21 0.35 -0.37 -0.19 -0.19 0.05 -0.08 -0.07 -0.12 -0.08 -0.02 -0.32 -0.24 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 0.01 -0.00 0.01 0.03 -0.00 -0.01 -0.03 -0.01 -0.00 -0.03 -0.00 0.01 0.00 0.00 -0.08 -0.02 0.01 0.04 -0.00 0.02 -0.00 -0.01 -0.01 0.02 0.11 0.19 0.32 -0.04 -0.00 0.00 0.02 -0.01 0.00 -0.14 -0.02 -0.14 0.11 -0.16 -0.12 0.10 -0.16 -0.12 -0.19 0.02 -0.11 0.02 0.01 0.01 0.04 0.14 0.20 0.03 0.00 -0.01 0.25 0.13 -0.42 -0.06 -0.13 -0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.05 0.02 0.02 0.02 0.05 0.01 -0.01 0.17 0.10 -0.06 -0.04 -0.03 0.01 -0.04 0.04 -0.01 0.02 0.06 -0.02 0.17 -0.24 -0.15 -0.24 0.21 0.06 0.10 -0.04 0.03 0.03 0.04 0.02 0.00 0.09 0.07 -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 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.04 -0.01 -0.06 0.01 0.00 0.03 0.00 -0.01 0.01 0.02 0.02 0.04 0.10 0.02 -0.01 -0.04 0.02 -0.02 -0.02 -0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 0.03 -0.01 -0.00 0.00 -0.48 -0.26 0.58 -0.02 -0.02 -0.01 -0.06 -0.14 -0.02 0.03 0.05 -0.02 -0.01 0.02 -0.01 -0.28 -0.13 0.08 -0.32 -0.18 0.13 0.07 0.05 0.05 0.10 -0.07 0.00 -0.06 -0.12 0.10 0.01 -0.01 -0.01 -0.04 0.03 0.01 0.01 -0.00 0.01 -0.02 -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 0.00 -0.01 0.01 -0.00 -0.14 -0.08 -0.02 0.08 -0.00 -0.03 0.21 0.07 -0.00 0.07 -0.04 -0.02 0.00 -0.00 0.02 0.01 0.03 0.01 0.06 0.05 0.02 -0.02 0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.16 -0.07 -0.01 -0.00 -0.00 -0.00 -0.08 0.06 0.07 0.01 -0.00 -0.18 -0.06 -0.12 -0.03 -0.09 -0.18 -0.06 0.29 0.59 -0.08 -0.25 -0.40 0.05 -0.01 -0.01 0.00 0.04 0.02 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.04 -0.04 -0.02 -0.01 0.03 0.02 0.08 -0.02 0.04 -0.18 -0.06 0.00 -0.01 -0.17 -0.13 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.12 0.01 -0.02 0.02 -0.00 -0.01 0.02 0.00 0.00 0.01 -0.10 -0.04 0.05 0.03 -0.00 0.03 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 0.62 0.02 0.02 0.03 -0.00 0.04 0.09 0.03 0.06 -0.04 -0.01 0.03 0.00 0.57 0.30 -0.15 0.17 0.09 -0.14 -0.00 0.00 -0.14 -0.05 0.07 0.01 0.06 0.09 -0.13 0.01 -0.01 0.00 -0.03 0.04 0.02 0.05 -0.01 0.03 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.00 0.05 0.03 -0.01 -0.03 -0.01 -0.02 -0.02 0.04 0.01 0.00 0.03 0.00 -0.04 -0.02 0.01 -0.00 -0.03 -0.10 -0.06 -0.03 -0.05 0.03 -0.00 -0.00 0.00 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.00 0.01 0.00 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.00 -0.06 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.04 0.03 0.13 0.09 0.05 0.27 0.46 0.13 0.22 0.56 0.21 0.07 0.15 -0.13 0.09 0.28 -0.03 -0.12 -0.08 0.05 -0.12 -0.05 0.05 0.06 0.03 -0.01 0.08 0.03 -0.02 -0.01 0.00 -0.03 0.01 -0.01 0.01 -0.03 0.05 0.03 0.09 -0.01 0.05 -0.01 0.11 0.09 0.02 -0.06 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.12 0.03 0.06 0.06 0.09 0.06 -0.07 -0.04 -0.01 0.04 -0.02 -0.02 -0.00 0.01 0.00 -0.01 -0.03 -0.02 0.03 -0.03 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.04 0.02 0.00 0.02 0.00 0.02 0.04 -0.01 0.01 -0.04 0.02 -0.00 0.14 0.06 0.01 -0.01 -0.03 -0.03 -0.00 -0.13 -0.10 0.04 0.03 0.00 0.10 0.15 0.06 0.06 0.18 0.08 0.24 0.45 -0.15 -0.31 -0.26 -0.05 -0.03 -0.02 0.01 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.03 0.02 -0.01 -0.00 0.01 -0.03 0.03 -0.00 0.02 -0.05 0.09 0.07 0.17 -0.02 0.10 -0.03 -0.38 -0.28 -0.10 0.19 0.18 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.03 0.03 0.02 0.04 0.02 0.03 -0.01 0.03 0.01 -0.04 -0.14 0.04 -0.01 0.01 0.02 -0.03 -0.03 0.00 0.02 0.01 -0.01 0.03 -0.03 -0.01 -0.03 0.01 -0.01 -0.04 0.02 -0.00 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.03 -0.00 -0.01 -0.01 -0.24 -0.12 -0.13 -0.05 -0.10 0.00 -0.04 -0.12 -0.08 0.23 0.47 -0.27 0.05 0.60 -0.16 0.01 0.03 -0.02 0.16 0.06 -0.02 -0.08 -0.03 0.01 -0.06 -0.02 0.01 0.01 -0.04 0.03 -0.00 -0.03 -0.03 0.08 -0.11 -0.08 -0.14 0.01 -0.09 -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 0.01 -0.00 0.01 0.01 -0.03 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.00 -0.00 0.03 -0.02 -0.04 -0.08 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 0.06 0.06 0.05 0.05 -0.00 -0.04 -0.03 0.02 0.11 -0.08 -0.01 -0.08 0.01 -0.05 -0.11 0.04 -0.03 0.10 -0.07 -0.00 0.02 0.01 0.00 0.02 0.08 0.10 -0.00 -0.02 -0.02 0.42 0.20 0.17 -0.01 -0.03 -0.02 0.01 0.08 0.09 0.03 0.07 -0.02 -0.07 -0.16 0.03 0.01 -0.04 0.03 -0.26 -0.09 0.03 0.19 0.08 -0.06 0.13 0.09 -0.03 -0.01 0.13 -0.10 -0.02 -0.07 -0.09 0.17 -0.27 -0.21 -0.41 0.02 -0.27 -0.02 -0.07 -0.05 -0.02 0.04 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 0.01 -0.11 -0.06 -0.04 0.04 0.03 0.03 -0.01 -0.05 0.01 0.00 -0.02 -0.02 0.05 0.04 0.01 0.02 0.05 -0.05 -0.03 0.02 0.00 0.02 0.00 0.01 0.03 -0.01 0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.00 0.00 0.00 0.54 0.25 0.13 -0.14 -0.22 -0.12 -0.04 -0.11 0.01 0.06 0.11 -0.07 0.02 0.21 -0.05 0.07 -0.03 0.03 -0.25 -0.09 0.03 -0.17 -0.05 0.26 -0.15 -0.30 0.09 -0.04 -0.18 0.26 0.01 0.01 0.02 -0.03 0.06 0.05 0.10 -0.01 0.07 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.03 -0.02 0.00 0.02 0.04 0.03 -0.01 -0.04 0.01 0.01 -0.02 -0.02 0.03 0.03 -0.01 -0.07 -0.08 0.07 -0.03 0.02 0.00 0.02 -0.00 0.02 0.03 -0.01 0.01 -0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.04 0.00 0.01 0.00 0.15 0.06 -0.03 -0.14 -0.23 -0.08 -0.06 -0.17 -0.07 0.04 0.07 -0.04 0.04 0.20 -0.05 -0.04 -0.04 0.02 -0.13 -0.04 0.03 0.41 0.15 -0.29 0.27 0.36 -0.11 0.01 0.36 -0.32 0.01 0.02 0.03 -0.04 0.07 0.06 0.12 -0.01 0.08 0.01 0.03 0.02 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 -0.02 0.06 0.04 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.05 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 0.01 0.09 0.41 0.64 0.57 -0.18 0.20 0.00 0.00 -0.00 0.00 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 0.00 -0.01 0.00 -0.00 0.05 0.05 0.02 0.01 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.04 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.04 0.01 -0.04 0.03 -0.03 0.00 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.23 -0.48 0.13 0.10 0.04 0.53 -0.18 -0.06 -0.37 -0.23 0.32 -0.08 -0.02 -0.18 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.22 0.17 -0.02 -0.12 -0.08 -0.06 -0.02 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.05 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.06 -0.12 -0.11 0.01 -0.01 0.00 0.02 0.12 0.08 -0.00 -0.00 0.01 0.02 -0.00 0.03 -0.01 0.01 0.03 0.10 0.06 -0.33 -0.60 -0.29 -0.16 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.05 -0.00 -0.00 0.01 -0.04 -0.04 0.06 -0.06 -0.03 0.06 -0.06 -0.03 0.05 -0.02 0.02 0.21 0.18 0.07 0.14 -0.25 -0.23 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.02 -0.02 0.01 -0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.00 0.02 0.05 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.04 -0.00 -0.03 0.01 -0.02 0.07 0.45 0.16 0.03 -0.51 -0.13 0.06 -0.13 0.51 0.44 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 -0.01 -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 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.04 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 0.03 -0.03 0.06 -0.05 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.26 -0.34 0.06 0.16 0.09 0.39 0.17 0.06 0.46 0.33 -0.39 0.09 0.03 0.18 -0.26 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 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 -0.00 0.01 -0.00 0.14 -0.04 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.04 -0.10 -0.08 0.10 0.07 -0.08 0.12 0.09 -0.08 -0.02 -0.08 -0.01 0.01 0.01 0.10 -0.07 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.03 0.08 0.09 0.01 0.03 0.02 -0.03 0.00 0.01 0.01 0.03 0.02 0.01 0.04 0.02 -0.03 0.01 0.00 0.02 -0.02 0.39 -0.40 -0.19 0.38 -0.37 -0.17 0.40 -0.12 0.15 -0.02 -0.02 -0.01 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.02 0.02 -0.08 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 -0.01 0.00 -0.02 0.28 -0.35 0.52 -0.49 0.01 0.51 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.06 0.06 -0.01 -0.02 -0.02 -0.07 0.00 0.00 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 0.03 -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 -0.07 -0.09 -0.05 0.01 -0.10 -0.08 -0.08 -0.13 -0.08 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 0.13 0.22 0.13 -0.00 -0.00 -0.00 -0.00 0.21 0.16 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.05 0.13 0.10 0.13 0.04 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.16 -0.48 -0.32 0.20 -0.44 -0.38 -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 0.01 0.02 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.11 -0.17 -0.29 0.00 0.00 -0.00 0.00 -0.00 0.00 0.19 0.03 0.18 0.01 0.14 0.17 -0.03 -0.13 -0.18 -0.25 -0.06 -0.25 0.00 0.00 0.00 0.15 0.20 0.36 -0.00 0.00 0.00 0.02 0.00 -0.02 -0.00 -0.03 0.01 -0.02 -0.01 0.01 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 0.30 -0.16 0.02 -0.21 0.04 -0.10 0.40 -0.20 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 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.18 0.13 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.24 -0.10 0.06 0.29 -0.24 -0.08 -0.22 0.21 0.09 -0.27 0.13 -0.04 -0.00 -0.00 -0.00 0.11 -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.02 -0.02 -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 -0.26 0.36 0.23 0.22 -0.27 -0.16 0.25 0.04 0.24 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.08 -0.05 0.11 0.01 -0.24 0.57 0.04 -0.05 -0.20 -0.56 0.47 0.02 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 0.04 -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 -0.15 0.00 0.02 -0.01 -0.01 -0.04 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.20 -0.53 -0.31 0.71 0.05 0.06 -0.14 -0.01 0.01 0.04 0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.06 0.00 -0.02 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.35 0.72 -0.01 -0.12 0.04 0.07 0.32 -0.24 0.27 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.10 -0.29 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.00 0.01 0.03 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.00 -0.02 0.02 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.37 0.00 -0.27 0.09 0.16 0.52 -0.39 0.45 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.08 0.23 -0.06 0.14 0.00 0.04 -0.08 -0.00 -0.01 -0.02 -0.07 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.05 -0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.16 0.33 -0.00 0.07 -0.02 -0.04 -0.09 0.07 -0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 0.20 0.57 -0.20 0.44 0.01 0.13 -0.29 -0.01 -0.03 -0.11 -0.34 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.03 0.02 -0.06 -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 -0.04 0.08 -0.00 0.04 -0.01 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.12 0.35 -0.13 0.29 0.01 -0.24 0.57 0.03 0.05 0.18 0.57 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.08 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 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.08 0.02 -0.05 -0.00 0.11 -0.29 -0.03 0.01 0.12 0.34 0.85 0.05 0.20 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.05 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 0.70 -0.29 0.05 -0.21 0.18 0.58 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.08 0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.06 0.00 0.75 -0.24 -0.49 0.22 -0.16 0.21 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 0.00 0.01 -0.02 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.59 0.25 -0.05 -0.24 0.21 0.69 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.00 -0.00 0.03 0.01 0.04 0.00 0.00 0.00 0.01 -0.05 -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 -0.42 -0.14 -0.48 -0.02 -0.01 -0.02 -0.16 0.53 0.52 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.05 -0.02 -0.06 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.24 0.08 0.27 0.55 0.18 0.63 -0.08 0.24 0.24 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.01 -0.04 0.03 0.01 0.03 0.01 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.14 0.48 -0.33 -0.11 -0.37 -0.12 0.38 0.37 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.95 0.29 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -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 0.92 -0.16 -0.35 -0.04 -0.01 0.00 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 0.99114 0.13266 -0.00676 -0.1327 0.99114 -0.00616 0.00588 0.007 0.99996 asymmetric 1 0.01407 0.01099 0.00739 0.29314 0.22902 0.15399 731293.9 23.62 42.30 70.35 91.97 120.45 131.85 160.53 174.34 226.74 245.60 252.56 286.12 311.01 340.16 372.45 394.10 438.91 457.43 509.65 574.18 579.86 614.18 643.63 671.42 728.98 814.56 817.17 906.89 953.23 981.55 990.34 1027.79 1057.22 1076.79 1116.20 1160.11 1178.82 1204.14 1217.11 1276.21 1281.84 1307.74 1308.59 1313.45 1392.98 1415.81 1423.25 1427.67 1464.29 1481.18 1488.68 1530.06 1556.51 1568.28 1607.15 1620.94 1632.85 1680.69 1695.09 1696.42 1764.98 1784.00 1792.16 1806.98 1849.69 1851.96 1857.63 1878.75 1896.86 1925.54 1955.87 1982.57 2001.22 2006.49 2018.59 2028.45 2029.78 2107.12 2117.71 2133.64 2136.62 2147.86 2150.05 2171.25 2215.01 2288.51 2327.87 4349.27 4353.70 4374.05 4391.20 4409.20 4441.30 4450.97 4461.92 4499.90 4550.80 4608.67 4625.23 4627.02 4695.21 4709.28 0.278535 0.297389 0.298333 0.229053 -1777.656746 -1777.637892 -1777.636948 -1777.706228 186.615 71.118 145.814 0.000 0.000 0.000 0.889 2.981 43.250 0.889 2.981 34.696 184.837 65.157 67.868 1 0.593 1.986 7.026 2 0.593 1.984 5.869 3 0.595 1.978 4.862 4 0.597 1.972 4.332 5 0.601 1.960 3.802 6 0.602 1.955 3.625 7 0.607 1.940 3.241 8 0.609 1.932 3.082 9 0.621 1.894 2.578 10 0.626 1.879 2.428 11 0.627 1.873 2.375 12 0.637 1.841 2.144 13 0.645 1.816 1.991 14 0.655 1.785 1.830 15 0.668 1.748 1.669 16 0.676 1.721 1.571 17 0.696 1.664 1.389 18 0.704 1.639 1.321 19 0.730 1.567 1.147 20 0.765 1.472 0.966 21 0.768 1.464 0.952 22 0.789 1.412 0.869 23 0.806 1.367 0.804 24 0.824 1.324 0.747 25 0.862 1.235 0.642 26 0.922 1.104 0.512 27 0.924 1.101 0.508 0.575957e+23 22.760390 52.407736 0.290247e+08 7.462768 17.183658 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.853570e+07 6.931239 15.959768 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.935281 4.008E-9 5.039E-6 0.2785351 0.2973892 -1777.6378917 -1777.6369476 -1777.7062285 7.2091331,-4.0749657,-3.1341674,1.0374505,-0.245753,-5.6207566 C01 [X(C14H15Cl2N3O2)] -2.3181074 -1.4617057 -1.3402149 -0.0724018 0.0373542 0.0960299 0.0546193 -0.1675487 -0.2291689 0.1625672 -0.2800142 -0.9880738 -0.9077039 0.4490902 0.1865718 0.4460601 -0.3361829 -0.1087529 0.1521162 -0.0948225 -0.1897716 -1.4529701 -0.3770721 -0.2320169 -0.563304 -1.1089958 -0.1665731 -0.1217092 0.0685561 -0.8474776 -1.1608553 -0.2531123 0.1946904 -0.3075641 -1.0810987 0.1348199 0.1623944 0.0372491 -0.9377743 -0.3009991 -0.2706148 -0.4533924 -0.1357977 -0.354692 -0.1538478 -0.3222251 -0.2287479 -0.4648353 -0.1841647 0.251161 0.3424734 0.0405332 -0.3465116 -0.1222893 0.0883432 -0.1647064 -0.6661357 -0.8634412 -0.208505 -0.08576 -0.0884769 -0.5566749 -0.1991631 -0.0292016 -0.1852804 -0.7012474 1.9105634 0.0109259 -0.0525798 0.1191523 0.9954887 0.059512 -0.0858508 0.005458 1.1669688 0.7848036 0.2566618 -0.0593007 0.3732934 0.7811152 0.0919242 -0.1786573 -0.0979931 0.329622 0.5368366 0.1487969 -0.0064137 0.2245667 0.7877951 -0.1118167 0.0523548 0.0407915 0.228873 0.213953 0.3469331 0.2937452 0.0982009 0.3777593 0.1373836 0.3084613 0.2333785 0.4693025 -0.362296 -0.0228792 0.0269463 0.0238648 -0.1898708 -0.0781435 0.0063624 -0.049758 -0.4283933 0.0206708 -0.0524241 -0.0173638 -0.0249071 0.1319399 0.0256017 -0.0269369 0.0154927 0.1746164 0.014458 -0.045399 -0.0205671 -0.0257601 0.0834885 0.0340824 -0.0202545 0.0206953 0.1169815 0.2402391 -0.1722143 -0.2479873 -0.1181396 0.1697847 0.4393328 -0.0620882 0.3730457 1.3634544 0.0060101 -0.0943286 -0.0098844 -0.0684816 -0.0820756 0.0410343 -0.0917194 0.0652765 0.0709173 -0.3727522 0.1757204 0.2296394 0.1666813 -0.2253817 -0.1791675 0.1515676 -0.1500961 -0.3797562 -0.3864713 0.1221818 -0.0456706 0.1342651 -0.2006104 0.0407189 0.0065508 0.011448 -0.0760777 0.3263743 0.1352581 0.209117 0.1449784 0.3257642 0.2925796 0.2547296 0.4076656 0.6696621 1.2536241 -0.6830122 -0.1814336 -0.6938984 0.3598856 0.1604532 -0.2184219 0.1768877 0.3539071 0.5278282 0.0000971 -0.1978713 -0.0170907 0.0684104 0.1692529 -0.2182221 0.094412 0.4519676 -0.049569 0.0864777 0.0390387 0.0117119 -0.1621124 -0.0820726 0.0350434 -0.0905092 0.0036549 -0.064512 -0.0358877 0.1198922 -0.0080999 0.0566213 -0.0154962 0.0920937 0.0258961 0.0267291 -0.0517337 0.1285432 -0.0783081 0.036214 -0.1133637 0.0555206 -0.0612509 0.0417531 0.0274729 -0.0326727 -0.0010856 -0.0426408 0.1093617 -0.0163936 -0.0542563 0.0144748 -0.0746077 0.092437 0.0744269 -0.0615964 0.0563659 -0.0731701 0.0601783 -0.0039501 -0.0099446 -0.0318089 -0.0198369 0.0215266 -0.0330479 -0.0161478 -0.0048888 0.059202 0.0582013 -0.0357766 0.0764901 -0.2052246 -0.0115103 0.0493733 0.0267217 0.07716 -0.1459563 -0.0935253 0.0548172 -0.1243767 0.0228268 0.0384101 0.0923716 0.0734685 0.0394692 -0.1362677 -0.0918538 0.0642329 -0.1192056 0.0191968 0.0891506 -0.0136008 -0.0278882 -0.0272261 0.0420099 0.0428424 -0.0004578 0.0843312 -0.193992 -0.2106643 -0.0261883 -0.0629912 -0.0086877 0.0508184 0.0129848 -0.0675407 0.0139132 0.0866005 0.1163979 0.0370647 -0.0605536 0.0259599 0.1591647 0.0019524 -0.0650054 0.0007085 0.0428381 0.094893 0.0413233 -0.0453451 0.0453213 0.1787721 0.0008317 -0.0432054 0.0005701 0.0821381 0.1172154 0.0464231 0.0513601 0.0444884 0.1677434 -0.0574158 0.0355363 -0.0482752 0.0238903 0.0853776 -0.0296113 -0.0052496 -0.0154671 0.1964611 -0.0255529 0.0195202 -0.0210684 0.1484698 0.0119581 -0.0351778 0.0033058 -0.0349417 0.1713338 -0.0259827 -0.0026975 -0.0327486 0.1260692 327.9057461|-24.1050218|251.0186587|-2.7582057|33.79248|311.6874683 0.000001714 -0.000004993 0.000000031 0.000000956 0.000008639 -0.000006640 0.000001967 0.000002872 -0.000009731 0.000004365 0.000006336 0.000007389 -0.000007863 -0.000000944 -0.000003093 -0.000002656 0.000000110 -0.000000299 0.000001120 0.000000566 0.000013490 -0.000013676 0.000003234 0.000007647 0.000000312 -0.000005265 0.000001699 -0.000003164 -0.000008756 -0.000007371 0.000004979 -0.000002802 0.000007524 0.000008494 -0.000005012 -0.000015982 0.000001049 -0.000001523 -0.000000287 0.000005509 -0.000002169 -0.000003672 0.000002865 0.000003116 0.000006927 -0.000000665 0.000006577 0.000004361 -0.000001810 0.000003072 -0.000005660 -0.000001714 0.000008575 -0.000000668 -0.000013305 -0.000005037 0.000008378 0.000004795 0.000004387 -0.000003217 -0.000001604 0.000001303 0.000002004 0.000003456 0.000001141 -0.000002612 0.000003611 -0.000005481 0.000000913 0.000003267 -0.000004670 -0.000001837 -0.000004809 -0.000001238 0.000002762 -0.000002300 0.000000814 0.000004331 0.000001277 0.000000088 -0.000001082 -0.000001630 -0.000005161 0.000000622 0.000003996 -0.000003455 -0.000004167 0.000004486 -0.000006347 -0.000001045 0.000002106 -0.000004824 -0.000002710 -0.000001504 0.000006365 -0.000001046 0.000002276 0.000004794 -0.000002912 0.000001797 0.000007996 -0.000004298 -0.000002887 -0.000004437 0.000004582 -0.000004810 0.000002131 0.000005671 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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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/water/CONF26/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2037.6828466980 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 -0.0449851610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.369406 0.000000 4.580108 6.671882 0.000000 2.962302 6.843971 2.237100 0.000000 3.362173 6.851673 3.678916 2.982916 0.000000 3.479993 6.168598 4.524353 4.010486 1.362536 0.000000 3.620912 7.797353 5.712881 4.384968 2.192167 2.262030 0.000000 3.272516 6.103813 1.418369 1.410847 2.506516 3.331807 4.418068 0.000000 4.814315 7.015909 1.454893 2.355496 4.747871 5.645465 6.559665 2.315019 0.000000 3.747099 6.988271 2.352098 1.440172 4.375630 5.319617 5.790915 2.267726 1.546961 0.000000 3.884507 6.840755 2.353472 2.407849 1.451080 2.465258 3.602418 1.535309 3.580182 3.596182 0.000000 2.786465 4.564805 2.429054 2.466188 3.066105 3.282091 4.740747 1.542381 3.081607 2.994476 2.569640 0.000000 6.165157 8.468637 2.419406 3.407621 5.720433 6.768020 7.526655 3.524307 1.519844 2.589376 4.453187 4.532932 0.000000 6.939427 9.125456 3.789388 4.395752 7.036554 8.071755 8.701597 4.764876 2.529774 3.211319 5.858248 5.575352 1.530120 0.000000 1.762751 4.015479 3.723648 3.014077 3.410249 3.333653 4.475129 2.619892 4.123389 3.578401 3.472770 1.400099 5.614079 6.481389 0.000000 4.051251 4.013917 2.753015 3.662362 4.045796 4.038396 5.859641 2.513280 3.470196 3.902223 3.349842 1.400577 4.828814 5.855140 2.387808 0.000000 2.671976 2.718825 4.828124 4.376384 4.554390 4.134657 5.418269 3.893134 5.174014 4.753336 4.689447 2.441587 6.692315 7.454753 1.394733 2.770621 0.000000 4.544334 2.731110 4.116898 4.852901 5.050605 4.724912 6.618835 3.821871 4.666553 5.008543 4.594952 2.446796 6.041719 6.913417 2.785376 1.388889 2.420731 0.000000 3.444103 7.765318 4.574722 3.298973 1.344252 2.211054 1.325726 3.374888 5.418109 4.733095 2.513115 4.048517 6.279391 7.488634 4.110839 5.207231 5.285929 6.184688 0.000000 3.976260 1.762219 4.964995 5.117779 5.244751 4.750771 6.409945 4.341828 5.380607 5.342115 5.130553 2.802640 6.857197 7.629030 2.395776 2.385012 1.386839 1.388985 6.198817 0.000000 3.582804 6.820674 5.610169 4.661755 2.093350 1.320749 1.362761 4.315543 6.603698 6.027193 3.493590 4.282439 7.712295 8.949671 3.988684 5.188158 4.706924 5.767715 2.098969 5.541520 0.000000 5.083631 6.441568 2.076985 3.131102 5.405925 6.115542 7.233523 2.899577 1.094075 2.184412 4.275886 3.143252 2.161463 2.739160 4.126879 3.193487 4.931659 4.177170 6.185060 4.934754 7.125575 0.000000 4.379998 8.008373 3.157574 2.050408 4.989667 6.059284 6.199742 3.158359 2.216945 1.088920 4.275713 4.043481 2.656102 2.967257 4.527566 4.985506 5.718036 6.094794 5.108752 6.387003 6.641665 2.937134 0.000000 3.395342 6.331787 3.040120 2.085028 4.829036 5.568453 6.086145 2.774482 2.201745 1.093361 4.225807 2.930997 3.396529 3.731557 3.184404 3.804249 4.166908 4.670027 5.196718 4.799628 6.219952 2.337896 1.785329 0.000000 4.592916 7.886921 2.551123 2.578835 2.069990 3.293576 3.937690 2.133146 3.648361 3.696755 1.089139 3.484129 4.170151 5.601129 4.404396 4.257153 5.687354 5.569064 2.685754 6.157816 4.132693 4.531230 4.137426 4.534858 0.000000 4.606625 6.667073 2.579846 3.332592 2.072030 2.602177 4.226060 2.150096 3.994686 4.342587 1.088365 2.806316 4.827305 6.292340 3.852561 3.131518 4.866678 4.306761 3.315165 5.035040 3.821875 4.532109 5.111846 4.919998 1.777580 0.000000 6.849101 8.633769 2.576237 4.140161 6.051266 7.026930 8.014100 3.914754 2.132408 3.496729 4.666631 4.860439 1.094429 2.162848 6.087597 4.882443 7.090037 6.073680 6.762092 7.065404 8.081433 2.518450 3.713601 4.256490 4.388519 4.803510 0.000000 6.190420 9.089978 2.684487 3.258809 5.423633 6.605672 7.107134 3.574926 2.136927 2.752432 4.226751 4.847896 1.095307 2.172919 5.886138 5.350771 7.095384 6.652470 5.812382 7.406977 7.452459 3.052880 2.558531 3.750192 3.703225 4.726989 1.764698 0.000000 7.193940 8.735392 4.085320 4.906599 7.525669 8.437318 9.260589 5.108374 2.795321 3.629081 6.327290 5.650864 2.177198 1.094383 6.538386 5.722637 7.343702 6.622947 8.097238 7.365349 9.378246 2.555551 3.608839 3.893994 6.225823 6.654888 2.514922 3.084999 0.000000 6.571747 9.188695 4.165319 4.195018 7.042996 8.101744 8.497911 4.862282 2.802981 2.917182 6.023480 5.646806 2.183103 1.094172 6.354946 6.134730 7.351282 7.163280 7.333479 7.697117 8.852849 3.083880 2.397102 3.326526 5.777697 6.614697 3.081642 2.538911 1.768975 0.000000 7.926594 10.172348 4.583272 5.260958 7.790072 8.888256 9.452394 5.633159 3.477789 4.180053 6.575205 6.557690 2.171604 1.092767 7.512945 6.808320 8.517278 7.897038 8.196335 8.671880 9.763602 3.750509 3.798022 4.778414 6.178003 6.979467 2.504903 2.511614 1.768589 1.766045 0.000000 4.921572 4.864133 2.370554 3.919757 4.343686 4.494978 6.363907 2.655771 3.235518 4.066167 3.349108 2.139410 4.372087 5.490261 3.368206 1.081642 3.852255 2.133333 5.568647 3.363767 5.743510 2.974921 5.097223 4.185541 4.095996 2.929879 4.206711 4.933963 5.351700 5.950190 6.348465 0.000000 2.767781 2.859895 5.796185 5.052392 5.155157 4.640537 5.615014 4.769440 6.055279 5.441547 5.506879 3.416930 7.570257 8.247974 2.152416 3.851820 1.081206 3.401427 5.690203 2.151678 4.941750 5.830239 6.315856 4.758108 6.482321 5.765240 8.045511 7.934148 8.145783 8.036608 9.322459 4.933457 0.000000 5.625955 2.883030 4.721187 5.772774 5.919518 5.552381 7.562675 4.665351 5.271022 5.832499 5.363381 3.423409 6.525048 7.361375 3.867331 2.152414 3.402964 1.081972 7.119281 2.156051 6.645390 4.666237 6.911710 5.524431 6.296842 4.911103 6.399481 7.219129 6.960732 7.727353 8.294464 2.463672 4.298330 0.000000 3.883393 8.535090 4.598285 3.142110 2.129609 3.237026 2.153631 3.557976 5.269210 4.499485 2.830886 4.523053 5.930200 7.069506 4.686709 5.737738 5.965834 6.829991 1.078272 6.907084 3.156736 6.156767 4.654082 5.095513 2.614135 3.771899 6.492849 5.316602 7.790228 6.850907 7.692483 6.008394 6.382923 7.769879 0.000000 4.135110 6.799727 6.539378 5.633241 3.133677 2.098941 2.153895 5.243876 7.534380 6.953580 4.482523 4.985805 8.703636 9.924699 4.513925 5.769146 4.954063 6.130068 3.140457 5.748915 1.078747 7.974651 7.602927 7.044129 5.174607 4.682520 9.053888 8.491311 10.301098 9.820876 10.768124 6.395872 5.025711 6.958359 4.169877 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931427 0.2290238 0.1539920 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= 2.26D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.40D-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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93528099181 -1777.93528099 1 1.772225810173e+03 -8.260944983233e+03 2.673139721715e+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. PT1059.800S Sat Aug 28 00:50:19 2021 GINC-CIBELES2-307 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.935281 RMSD=4.872e-09 Dipole=-2.3181077,-1.4617059,-1.3402151 Quadrupole=7.2091361,-4.0749683,-3.1341679,1.0374417,-0.245757,-5.6207597 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7506103191 -0.0761483712 2.179073583 0 4.0509467698 -2.4502859201 -1.3283140346 0 -2.1600442736 -0.0137321602 -1.3566842252 0 -1.8916805897 0.1464570892 0.858476093 0 -0.2508801514 2.5949206906 0.3995754896 0 1.0837128455 2.7459773344 0.170343313 0 0.5333892223 3.5380488598 2.2164487283 0 -1.2461999688 0.4251652483 -0.3647022284 0 -2.8337029194 -1.1929204127 -0.8347525302 0 -2.5136664969 -1.1398507207 0.6778114298 0 -1.133179764 1.9448674897 -0.5515349971 0 0.101513875 -0.3084927526 -0.5207556105 0 -4.3098561717 -1.1105732818 -1.1870520491 0 -5.0603788513 -2.3935678882 -0.823860357 0 1.0149452558 -0.5698549199 0.507645899 0 0.4623960337 -0.7178864551 -1.8106301807 0 2.2211961282 -1.2279228326 0.2685110644 0 1.6596814158 -1.3673827538 -2.0820613646 0 -0.5527432047 3.0629492285 1.6230302477 0 2.5265564483 -1.6193109539 -1.0264382705 0 1.5043226996 3.311112403 1.2875213557 0 -2.3797417191 -2.0779994172 -1.2903344987 0 -3.4011932733 -1.1662983865 1.3081640182 0 -1.8240257475 -1.9341567162 0.9759941691 0 -2.1313026913 2.3647573657 -0.4346271952 0 -0.7693570651 2.1499778018 -1.5565732215 0 -4.3949233944 -0.9211634842 -2.2616038765 0 -4.743803413 -0.249532084 -0.6674417601 0 -4.6472826682 -3.2546399395 -1.3582580701 0 -5.0001851113 -2.6036373391 0.2482680934 0 -6.1175770819 -2.3097725378 -1.0873941366 0 -0.2228498291 -0.5230357803 -2.6245228597 0 2.9053923792 -1.4234290061 1.0825504828 0 1.9060525178 -1.6720495081 -3.0905961164 0 -1.5541518014 3.0454351263 2.0224596208 0 2.539620231 3.5766433651 1.4336252589 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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/water/CONF26/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2037.6828466980 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 -0.0449851610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.369406 0.000000 4.580108 6.671882 0.000000 2.962302 6.843971 2.237100 0.000000 3.362173 6.851673 3.678916 2.982916 0.000000 3.479993 6.168598 4.524353 4.010486 1.362536 0.000000 3.620912 7.797353 5.712881 4.384968 2.192167 2.262030 0.000000 3.272516 6.103813 1.418369 1.410847 2.506516 3.331807 4.418068 0.000000 4.814315 7.015909 1.454893 2.355496 4.747871 5.645465 6.559665 2.315019 0.000000 3.747099 6.988271 2.352098 1.440172 4.375630 5.319617 5.790915 2.267726 1.546961 0.000000 3.884507 6.840755 2.353472 2.407849 1.451080 2.465258 3.602418 1.535309 3.580182 3.596182 0.000000 2.786465 4.564805 2.429054 2.466188 3.066105 3.282091 4.740747 1.542381 3.081607 2.994476 2.569640 0.000000 6.165157 8.468637 2.419406 3.407621 5.720433 6.768020 7.526655 3.524307 1.519844 2.589376 4.453187 4.532932 0.000000 6.939427 9.125456 3.789388 4.395752 7.036554 8.071755 8.701597 4.764876 2.529774 3.211319 5.858248 5.575352 1.530120 0.000000 1.762751 4.015479 3.723648 3.014077 3.410249 3.333653 4.475129 2.619892 4.123389 3.578401 3.472770 1.400099 5.614079 6.481389 0.000000 4.051251 4.013917 2.753015 3.662362 4.045796 4.038396 5.859641 2.513280 3.470196 3.902223 3.349842 1.400577 4.828814 5.855140 2.387808 0.000000 2.671976 2.718825 4.828124 4.376384 4.554390 4.134657 5.418269 3.893134 5.174014 4.753336 4.689447 2.441587 6.692315 7.454753 1.394733 2.770621 0.000000 4.544334 2.731110 4.116898 4.852901 5.050605 4.724912 6.618835 3.821871 4.666553 5.008543 4.594952 2.446796 6.041719 6.913417 2.785376 1.388889 2.420731 0.000000 3.444103 7.765318 4.574722 3.298973 1.344252 2.211054 1.325726 3.374888 5.418109 4.733095 2.513115 4.048517 6.279391 7.488634 4.110839 5.207231 5.285929 6.184688 0.000000 3.976260 1.762219 4.964995 5.117779 5.244751 4.750771 6.409945 4.341828 5.380607 5.342115 5.130553 2.802640 6.857197 7.629030 2.395776 2.385012 1.386839 1.388985 6.198817 0.000000 3.582804 6.820674 5.610169 4.661755 2.093350 1.320749 1.362761 4.315543 6.603698 6.027193 3.493590 4.282439 7.712295 8.949671 3.988684 5.188158 4.706924 5.767715 2.098969 5.541520 0.000000 5.083631 6.441568 2.076985 3.131102 5.405925 6.115542 7.233523 2.899577 1.094075 2.184412 4.275886 3.143252 2.161463 2.739160 4.126879 3.193487 4.931659 4.177170 6.185060 4.934754 7.125575 0.000000 4.379998 8.008373 3.157574 2.050408 4.989667 6.059284 6.199742 3.158359 2.216945 1.088920 4.275713 4.043481 2.656102 2.967257 4.527566 4.985506 5.718036 6.094794 5.108752 6.387003 6.641665 2.937134 0.000000 3.395342 6.331787 3.040120 2.085028 4.829036 5.568453 6.086145 2.774482 2.201745 1.093361 4.225807 2.930997 3.396529 3.731557 3.184404 3.804249 4.166908 4.670027 5.196718 4.799628 6.219952 2.337896 1.785329 0.000000 4.592916 7.886921 2.551123 2.578835 2.069990 3.293576 3.937690 2.133146 3.648361 3.696755 1.089139 3.484129 4.170151 5.601129 4.404396 4.257153 5.687354 5.569064 2.685754 6.157816 4.132693 4.531230 4.137426 4.534858 0.000000 4.606625 6.667073 2.579846 3.332592 2.072030 2.602177 4.226060 2.150096 3.994686 4.342587 1.088365 2.806316 4.827305 6.292340 3.852561 3.131518 4.866678 4.306761 3.315165 5.035040 3.821875 4.532109 5.111846 4.919998 1.777580 0.000000 6.849101 8.633769 2.576237 4.140161 6.051266 7.026930 8.014100 3.914754 2.132408 3.496729 4.666631 4.860439 1.094429 2.162848 6.087597 4.882443 7.090037 6.073680 6.762092 7.065404 8.081433 2.518450 3.713601 4.256490 4.388519 4.803510 0.000000 6.190420 9.089978 2.684487 3.258809 5.423633 6.605672 7.107134 3.574926 2.136927 2.752432 4.226751 4.847896 1.095307 2.172919 5.886138 5.350771 7.095384 6.652470 5.812382 7.406977 7.452459 3.052880 2.558531 3.750192 3.703225 4.726989 1.764698 0.000000 7.193940 8.735392 4.085320 4.906599 7.525669 8.437318 9.260589 5.108374 2.795321 3.629081 6.327290 5.650864 2.177198 1.094383 6.538386 5.722637 7.343702 6.622947 8.097238 7.365349 9.378246 2.555551 3.608839 3.893994 6.225823 6.654888 2.514922 3.084999 0.000000 6.571747 9.188695 4.165319 4.195018 7.042996 8.101744 8.497911 4.862282 2.802981 2.917182 6.023480 5.646806 2.183103 1.094172 6.354946 6.134730 7.351282 7.163280 7.333479 7.697117 8.852849 3.083880 2.397102 3.326526 5.777697 6.614697 3.081642 2.538911 1.768975 0.000000 7.926594 10.172348 4.583272 5.260958 7.790072 8.888256 9.452394 5.633159 3.477789 4.180053 6.575205 6.557690 2.171604 1.092767 7.512945 6.808320 8.517278 7.897038 8.196335 8.671880 9.763602 3.750509 3.798022 4.778414 6.178003 6.979467 2.504903 2.511614 1.768589 1.766045 0.000000 4.921572 4.864133 2.370554 3.919757 4.343686 4.494978 6.363907 2.655771 3.235518 4.066167 3.349108 2.139410 4.372087 5.490261 3.368206 1.081642 3.852255 2.133333 5.568647 3.363767 5.743510 2.974921 5.097223 4.185541 4.095996 2.929879 4.206711 4.933963 5.351700 5.950190 6.348465 0.000000 2.767781 2.859895 5.796185 5.052392 5.155157 4.640537 5.615014 4.769440 6.055279 5.441547 5.506879 3.416930 7.570257 8.247974 2.152416 3.851820 1.081206 3.401427 5.690203 2.151678 4.941750 5.830239 6.315856 4.758108 6.482321 5.765240 8.045511 7.934148 8.145783 8.036608 9.322459 4.933457 0.000000 5.625955 2.883030 4.721187 5.772774 5.919518 5.552381 7.562675 4.665351 5.271022 5.832499 5.363381 3.423409 6.525048 7.361375 3.867331 2.152414 3.402964 1.081972 7.119281 2.156051 6.645390 4.666237 6.911710 5.524431 6.296842 4.911103 6.399481 7.219129 6.960732 7.727353 8.294464 2.463672 4.298330 0.000000 3.883393 8.535090 4.598285 3.142110 2.129609 3.237026 2.153631 3.557976 5.269210 4.499485 2.830886 4.523053 5.930200 7.069506 4.686709 5.737738 5.965834 6.829991 1.078272 6.907084 3.156736 6.156767 4.654082 5.095513 2.614135 3.771899 6.492849 5.316602 7.790228 6.850907 7.692483 6.008394 6.382923 7.769879 0.000000 4.135110 6.799727 6.539378 5.633241 3.133677 2.098941 2.153895 5.243876 7.534380 6.953580 4.482523 4.985805 8.703636 9.924699 4.513925 5.769146 4.954063 6.130068 3.140457 5.748915 1.078747 7.974651 7.602927 7.044129 5.174607 4.682520 9.053888 8.491311 10.301098 9.820876 10.768124 6.395872 5.025711 6.958359 4.169877 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931427 0.2290238 0.1539920 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= 2.26D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.40D-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= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93528099181 -1777.93528099 1 1.772225810173e+03 -8.260944983233e+03 2.673139721715e+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 4.9865 248.64 0.0061 0.000 84 86 -0.33331 84 87 -0.26041 85 86 -0.39376 85 87 0.39794 -1777.75203203 2 Singlet-A 5.4687 226.72 0.0893 0.000 83 86 0.13030 84 86 -0.26747 84 87 0.17706 85 86 0.48303 85 87 0.37193 3 Singlet-A 5.7022 217.43 0.0096 0.000 81 86 0.18862 82 86 0.23232 83 86 0.59773 84 87 -0.17394 4 Singlet-A 5.7709 214.84 0.0044 0.000 85 88 0.37211 85 89 0.57051 5 Singlet-A 5.8023 213.68 0.0315 0.000 81 87 0.11440 82 86 0.35243 82 87 0.20121 83 86 -0.16052 83 87 0.47771 84 86 0.15915 85 87 0.14418 85 89 0.10459 6 Singlet-A 5.8293 212.69 0.0030 0.000 82 86 0.54767 83 86 -0.14753 83 87 -0.38960 7 Singlet-A 5.9399 208.73 0.0584 0.000 81 86 0.24527 82 87 0.51335 83 87 -0.19867 84 87 0.27496 85 86 -0.10937 85 88 -0.11356 8 Singlet-A 5.9671 207.78 0.1774 0.000 81 86 0.35761 81 87 -0.11913 82 87 -0.32722 84 86 0.22999 84 87 0.13329 85 87 0.22779 85 88 -0.26196 85 89 0.16987 9 Singlet-A 5.9949 206.82 0.0119 0.000 81 86 0.41033 83 86 -0.13854 85 88 0.45501 85 89 -0.29173 10 Singlet-A 6.0284 205.67 0.0316 0.000 81 86 -0.12532 81 87 -0.14321 82 87 0.10511 84 86 0.17719 84 88 0.31099 84 89 0.51926 85 87 0.12300 PT37942.800S Sat Aug 28 01:18:21 2021 GINC-CIBELES2-307 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.935281 RMSD=4.556e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7506103191 -0.0761483712 2.179073583 0 4.0509467698 -2.4502859201 -1.3283140346 0 -2.1600442736 -0.0137321602 -1.3566842252 0 -1.8916805897 0.1464570892 0.858476093 0 -0.2508801514 2.5949206906 0.3995754896 0 1.0837128455 2.7459773344 0.170343313 0 0.5333892223 3.5380488598 2.2164487283 0 -1.2461999688 0.4251652483 -0.3647022284 0 -2.8337029194 -1.1929204127 -0.8347525302 0 -2.5136664969 -1.1398507207 0.6778114298 0 -1.133179764 1.9448674897 -0.5515349971 0 0.101513875 -0.3084927526 -0.5207556105 0 -4.3098561717 -1.1105732818 -1.1870520491 0 -5.0603788513 -2.3935678882 -0.823860357 0 1.0149452558 -0.5698549199 0.507645899 0 0.4623960337 -0.7178864551 -1.8106301807 0 2.2211961282 -1.2279228326 0.2685110644 0 1.6596814158 -1.3673827538 -2.0820613646 0 -0.5527432047 3.0629492285 1.6230302477 0 2.5265564483 -1.6193109539 -1.0264382705 0 1.5043226996 3.311112403 1.2875213557 0 -2.3797417191 -2.0779994172 -1.2903344987 0 -3.4011932733 -1.1662983865 1.3081640182 0 -1.8240257475 -1.9341567162 0.9759941691 0 -2.1313026913 2.3647573657 -0.4346271952 0 -0.7693570651 2.1499778018 -1.5565732215 0 -4.3949233944 -0.9211634842 -2.2616038765 0 -4.743803413 -0.249532084 -0.6674417601 0 -4.6472826682 -3.2546399395 -1.3582580701 0 -5.0001851113 -2.6036373391 0.2482680934 0 -6.1175770819 -2.3097725378 -1.0873941366 0 -0.2228498291 -0.5230357803 -2.6245228597 0 2.9053923792 -1.4234290061 1.0825504828 0 1.9060525178 -1.6720495081 -3.0905961164 0 -1.5541518014 3.0454351263 2.0224596208 0 2.539620231 3.5766433651 1.4336252589 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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/water/CONF26/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2037.6828466980 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 -0.0449851610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.369406 0.000000 4.580108 6.671882 0.000000 2.962302 6.843971 2.237100 0.000000 3.362173 6.851673 3.678916 2.982916 0.000000 3.479993 6.168598 4.524353 4.010486 1.362536 0.000000 3.620912 7.797353 5.712881 4.384968 2.192167 2.262030 0.000000 3.272516 6.103813 1.418369 1.410847 2.506516 3.331807 4.418068 0.000000 4.814315 7.015909 1.454893 2.355496 4.747871 5.645465 6.559665 2.315019 0.000000 3.747099 6.988271 2.352098 1.440172 4.375630 5.319617 5.790915 2.267726 1.546961 0.000000 3.884507 6.840755 2.353472 2.407849 1.451080 2.465258 3.602418 1.535309 3.580182 3.596182 0.000000 2.786465 4.564805 2.429054 2.466188 3.066105 3.282091 4.740747 1.542381 3.081607 2.994476 2.569640 0.000000 6.165157 8.468637 2.419406 3.407621 5.720433 6.768020 7.526655 3.524307 1.519844 2.589376 4.453187 4.532932 0.000000 6.939427 9.125456 3.789388 4.395752 7.036554 8.071755 8.701597 4.764876 2.529774 3.211319 5.858248 5.575352 1.530120 0.000000 1.762751 4.015479 3.723648 3.014077 3.410249 3.333653 4.475129 2.619892 4.123389 3.578401 3.472770 1.400099 5.614079 6.481389 0.000000 4.051251 4.013917 2.753015 3.662362 4.045796 4.038396 5.859641 2.513280 3.470196 3.902223 3.349842 1.400577 4.828814 5.855140 2.387808 0.000000 2.671976 2.718825 4.828124 4.376384 4.554390 4.134657 5.418269 3.893134 5.174014 4.753336 4.689447 2.441587 6.692315 7.454753 1.394733 2.770621 0.000000 4.544334 2.731110 4.116898 4.852901 5.050605 4.724912 6.618835 3.821871 4.666553 5.008543 4.594952 2.446796 6.041719 6.913417 2.785376 1.388889 2.420731 0.000000 3.444103 7.765318 4.574722 3.298973 1.344252 2.211054 1.325726 3.374888 5.418109 4.733095 2.513115 4.048517 6.279391 7.488634 4.110839 5.207231 5.285929 6.184688 0.000000 3.976260 1.762219 4.964995 5.117779 5.244751 4.750771 6.409945 4.341828 5.380607 5.342115 5.130553 2.802640 6.857197 7.629030 2.395776 2.385012 1.386839 1.388985 6.198817 0.000000 3.582804 6.820674 5.610169 4.661755 2.093350 1.320749 1.362761 4.315543 6.603698 6.027193 3.493590 4.282439 7.712295 8.949671 3.988684 5.188158 4.706924 5.767715 2.098969 5.541520 0.000000 5.083631 6.441568 2.076985 3.131102 5.405925 6.115542 7.233523 2.899577 1.094075 2.184412 4.275886 3.143252 2.161463 2.739160 4.126879 3.193487 4.931659 4.177170 6.185060 4.934754 7.125575 0.000000 4.379998 8.008373 3.157574 2.050408 4.989667 6.059284 6.199742 3.158359 2.216945 1.088920 4.275713 4.043481 2.656102 2.967257 4.527566 4.985506 5.718036 6.094794 5.108752 6.387003 6.641665 2.937134 0.000000 3.395342 6.331787 3.040120 2.085028 4.829036 5.568453 6.086145 2.774482 2.201745 1.093361 4.225807 2.930997 3.396529 3.731557 3.184404 3.804249 4.166908 4.670027 5.196718 4.799628 6.219952 2.337896 1.785329 0.000000 4.592916 7.886921 2.551123 2.578835 2.069990 3.293576 3.937690 2.133146 3.648361 3.696755 1.089139 3.484129 4.170151 5.601129 4.404396 4.257153 5.687354 5.569064 2.685754 6.157816 4.132693 4.531230 4.137426 4.534858 0.000000 4.606625 6.667073 2.579846 3.332592 2.072030 2.602177 4.226060 2.150096 3.994686 4.342587 1.088365 2.806316 4.827305 6.292340 3.852561 3.131518 4.866678 4.306761 3.315165 5.035040 3.821875 4.532109 5.111846 4.919998 1.777580 0.000000 6.849101 8.633769 2.576237 4.140161 6.051266 7.026930 8.014100 3.914754 2.132408 3.496729 4.666631 4.860439 1.094429 2.162848 6.087597 4.882443 7.090037 6.073680 6.762092 7.065404 8.081433 2.518450 3.713601 4.256490 4.388519 4.803510 0.000000 6.190420 9.089978 2.684487 3.258809 5.423633 6.605672 7.107134 3.574926 2.136927 2.752432 4.226751 4.847896 1.095307 2.172919 5.886138 5.350771 7.095384 6.652470 5.812382 7.406977 7.452459 3.052880 2.558531 3.750192 3.703225 4.726989 1.764698 0.000000 7.193940 8.735392 4.085320 4.906599 7.525669 8.437318 9.260589 5.108374 2.795321 3.629081 6.327290 5.650864 2.177198 1.094383 6.538386 5.722637 7.343702 6.622947 8.097238 7.365349 9.378246 2.555551 3.608839 3.893994 6.225823 6.654888 2.514922 3.084999 0.000000 6.571747 9.188695 4.165319 4.195018 7.042996 8.101744 8.497911 4.862282 2.802981 2.917182 6.023480 5.646806 2.183103 1.094172 6.354946 6.134730 7.351282 7.163280 7.333479 7.697117 8.852849 3.083880 2.397102 3.326526 5.777697 6.614697 3.081642 2.538911 1.768975 0.000000 7.926594 10.172348 4.583272 5.260958 7.790072 8.888256 9.452394 5.633159 3.477789 4.180053 6.575205 6.557690 2.171604 1.092767 7.512945 6.808320 8.517278 7.897038 8.196335 8.671880 9.763602 3.750509 3.798022 4.778414 6.178003 6.979467 2.504903 2.511614 1.768589 1.766045 0.000000 4.921572 4.864133 2.370554 3.919757 4.343686 4.494978 6.363907 2.655771 3.235518 4.066167 3.349108 2.139410 4.372087 5.490261 3.368206 1.081642 3.852255 2.133333 5.568647 3.363767 5.743510 2.974921 5.097223 4.185541 4.095996 2.929879 4.206711 4.933963 5.351700 5.950190 6.348465 0.000000 2.767781 2.859895 5.796185 5.052392 5.155157 4.640537 5.615014 4.769440 6.055279 5.441547 5.506879 3.416930 7.570257 8.247974 2.152416 3.851820 1.081206 3.401427 5.690203 2.151678 4.941750 5.830239 6.315856 4.758108 6.482321 5.765240 8.045511 7.934148 8.145783 8.036608 9.322459 4.933457 0.000000 5.625955 2.883030 4.721187 5.772774 5.919518 5.552381 7.562675 4.665351 5.271022 5.832499 5.363381 3.423409 6.525048 7.361375 3.867331 2.152414 3.402964 1.081972 7.119281 2.156051 6.645390 4.666237 6.911710 5.524431 6.296842 4.911103 6.399481 7.219129 6.960732 7.727353 8.294464 2.463672 4.298330 0.000000 3.883393 8.535090 4.598285 3.142110 2.129609 3.237026 2.153631 3.557976 5.269210 4.499485 2.830886 4.523053 5.930200 7.069506 4.686709 5.737738 5.965834 6.829991 1.078272 6.907084 3.156736 6.156767 4.654082 5.095513 2.614135 3.771899 6.492849 5.316602 7.790228 6.850907 7.692483 6.008394 6.382923 7.769879 0.000000 4.135110 6.799727 6.539378 5.633241 3.133677 2.098941 2.153895 5.243876 7.534380 6.953580 4.482523 4.985805 8.703636 9.924699 4.513925 5.769146 4.954063 6.130068 3.140457 5.748915 1.078747 7.974651 7.602927 7.044129 5.174607 4.682520 9.053888 8.491311 10.301098 9.820876 10.768124 6.395872 5.025711 6.958359 4.169877 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931427 0.2290238 0.1539920 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= 1.01D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.92D-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= 1079 1079 1079 1079 1079 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93936783743 -1778.00306772795 -0.063699890517 -1778.00296933127 0.000098396674 -1778.00351643473 -0.000547103457 -1778.00355580312 -0.000039368391 -1778.00356058589 -0.000004782771 -1778.00356126048 -0.000000674594 -1778.00356130106 -0.000000040575 -1778.00356130584 -0.000000004780 -1778.00356130652 -0.000000000681 -1778.00356130628 0.000000000241 -1778.00356130660 -0.000000000318 -1778.00356131 12 1.771912371127e+03 -8.261042463078e+03 2.673482360292e+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. PT33167.500S Sat Aug 28 01:46:50 2021 GINC-CIBELES2-307 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RSCONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0035613 RMSD=6.713e-09 Dipole=-2.3120534,-1.4044973,-1.3291212 Quadrupole=6.9370295,-3.9934663,-2.9435632,0.948496,-0.2556752,-5.5416505 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7506103191 -0.0761483712 2.179073583 0 4.0509467698 -2.4502859201 -1.3283140346 0 -2.1600442736 -0.0137321602 -1.3566842252 0 -1.8916805897 0.1464570892 0.858476093 0 -0.2508801514 2.5949206906 0.3995754896 0 1.0837128455 2.7459773344 0.170343313 0 0.5333892223 3.5380488598 2.2164487283 0 -1.2461999688 0.4251652483 -0.3647022284 0 -2.8337029194 -1.1929204127 -0.8347525302 0 -2.5136664969 -1.1398507207 0.6778114298 0 -1.133179764 1.9448674897 -0.5515349971 0 0.101513875 -0.3084927526 -0.5207556105 0 -4.3098561717 -1.1105732818 -1.1870520491 0 -5.0603788513 -2.3935678882 -0.823860357 0 1.0149452558 -0.5698549199 0.507645899 0 0.4623960337 -0.7178864551 -1.8106301807 0 2.2211961282 -1.2279228326 0.2685110644 0 1.6596814158 -1.3673827538 -2.0820613646 0 -0.5527432047 3.0629492285 1.6230302477 0 2.5265564483 -1.6193109539 -1.0264382705 0 1.5043226996 3.311112403 1.2875213557 0 -2.3797417191 -2.0779994172 -1.2903344987 0 -3.4011932733 -1.1662983865 1.3081640182 0 -1.8240257475 -1.9341567162 0.9759941691 0 -2.1313026913 2.3647573657 -0.4346271952 0 -0.7693570651 2.1499778018 -1.5565732215 0 -4.3949233944 -0.9211634842 -2.2616038765 0 -4.743803413 -0.249532084 -0.6674417601 0 -4.6472826682 -3.2546399395 -1.3582580701 0 -5.0001851113 -2.6036373391 0.2482680934 0 -6.1175770819 -2.3097725378 -1.0873941366 0 -0.2228498291 -0.5230357803 -2.6245228597 0 2.9053923792 -1.4234290061 1.0825504828 0 1.9060525178 -1.6720495081 -3.0905961164 0 -1.5541518014 3.0454351263 2.0224596208 0 2.539620231 3.5766433651 1.4336252589