Gaussian 16 GINC-BELVIS3 PAULAPLA Optimization pyrifenox_E CONF26 octanol EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873820/Gau-3317.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873820/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF26/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF26 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 -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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7263 1.7277 1.3642 1.4146 1.2689 1.3244 1.3281 1.5129 1.5006 1.0919 1.0957 1.4834 1.39 1.3901 1.3884 1.3917 1.385 1.3846 1.0822 1.3853 1.0824 1.0861 1.385 1.0809 1.3849 1.081 1.3842 1.0816 1.0836 1.0886 1.0924 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.0639 112.8231 117.8865 114.2164 109.4492 107.3919 109.9625 109.7597 105.6863 124.9183 115.6208 119.3397 121.9258 120.0171 117.9985 121.6363 121.2989 117.0643 119.4708 118.6901 121.8332 121.4967 119.2562 119.243 119.4357 120.2569 120.307 124.1271 116.0367 119.8352 118.4682 120.6375 120.8939 118.8214 120.3191 120.8587 119.0075 119.6195 121.3725 118.4242 121.1324 120.4433 123.0541 116.5553 120.3898 106.2176 111.8698 111.8761 108.8318 108.8007 109.1281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 175.7798 178.649 60.03 -62.7661 0.9465 176.9011 0.2731 -179.3541 0.5669 -179.7438 -167.5376 16.6471 -43.7703 140.4143 70.5021 -105.3133 100.5728 -79.1595 -22.9181 157.3496 -138.7754 41.4923 99.6571 -83.1829 -84.1477 93.0122 -4.6509 176.2474 178.1341 -0.9676 -176.439 2.822 0.8311 -179.9079 -179.0822 1.1602 0.6609 -179.0967 178.8634 -1.5227 -0.8807 178.7332 -178.8279 0.9277 0.2805 -179.9639 -0.0166 179.6691 -179.2777 0.408 0.0869 179.9924 179.8444 -0.2502 -179.7049 0.5778 0.5401 -179.1772 179.5769 -0.7075 -0.107 179.6086 -0.7436 179.5785 179.3502 -0.3276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1646.9721169072 31 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= 506 RedAO= T EigKep= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.56D-07 NBFU= 504 Berny optimization. local minimum Step number 18 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00370 0.01191 0.01483 0.01636 0.01790 0.01867 0.01897 0.02203 0.02242 0.02267 0.02281 0.02287 0.02289 0.02291 0.02297 0.02308 0.02326 0.02371 0.02404 0.02500 0.02592 0.03744 0.04356 0.06240 0.06663 0.10154 0.10318 0.10783 0.13656 0.14625 0.15949 0.15981 0.15998 0.16002 0.16007 0.16019 0.16029 0.16099 0.16297 0.21335 0.21802 0.21981 0.22619 0.22873 0.23379 0.23875 0.24590 0.24744 0.24986 0.25199 0.25600 0.27327 0.28778 0.30554 0.31217 0.32141 0.32901 0.34223 0.34498 0.34539 0.34681 0.34769 0.35098 0.35274 0.35583 0.35731 0.35799 0.35835 0.35879 0.35907 0.38413 0.40353 0.43518 0.43556 0.44873 0.45863 0.47396 0.47615 0.48014 0.48168 0.48491 0.50972 0.54394 0.57005 0.59478 0.82599 -8.66210484e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.32903 3.32879 2.64384 2.71035 2.41920 2.52540 2.53470 2.87121 2.85208 2.06753 2.06847 2.81594 2.64278 2.64323 2.63414 2.64499 2.62724 2.62782 2.04694 2.63211 2.04864 2.05397 2.62675 2.04368 2.62676 2.04526 2.62832 2.04798 2.05188 2.06100 2.06710 2.06688 1.91183 1.96224 2.05011 2.00417 1.89454 1.86561 1.93078 1.91507 1.84604 2.16095 2.00698 2.11448 2.13677 2.09265 2.05331 2.13594 2.10133 2.04592 2.09477 2.05601 2.13186 2.12325 2.07346 2.08637 2.08242 2.09759 2.10317 2.16862 2.02763 2.08694 2.06242 2.10675 2.11399 2.07054 2.10569 2.10693 2.07243 2.08592 2.12482 2.07148 2.11301 2.09869 2.14772 2.03180 2.10366 1.83912 1.93344 1.93252 1.91810 1.91804 1.92115 -3.12133 3.14036 1.06677 -1.06980 0.01593 3.11567 0.00373 3.14159 0.00911 -3.13705 2.86202 -0.23524 -1.25034 1.93558 0.73360 -2.36367 1.99407 -1.14683 -0.15752 2.98477 -2.18776 0.95454 2.01351 -1.16141 -1.16872 1.93954 -0.08406 3.09394 3.09015 -0.01504 -3.09629 0.02998 0.01354 3.13982 -3.12967 0.00715 0.01124 -3.13513 3.12709 -0.01065 -0.01384 3.13161 -3.10393 0.02920 0.00203 3.13516 0.00081 3.13368 -3.12535 0.00752 0.00022 3.13839 -3.13658 0.00159 -3.13310 0.01325 0.01699 -3.11985 3.13172 -0.01466 -0.00114 3.13567 -0.01107 3.13527 3.13392 -0.00293 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00000 -0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00004 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.32902 3.32878 2.64387 2.71032 2.41920 2.52540 2.53469 2.87121 2.85209 2.06753 2.06847 2.81595 2.64279 2.64322 2.63415 2.64499 2.62724 2.62782 2.04694 2.63211 2.04864 2.05397 2.62676 2.04368 2.62676 2.04526 2.62833 2.04798 2.05188 2.06100 2.06711 2.06688 1.91182 1.96223 2.05011 2.00418 1.89454 1.86560 1.93077 1.91508 1.84603 2.16096 2.00698 2.11448 2.13676 2.09264 2.05332 2.13593 2.10134 2.04592 2.09477 2.05602 2.13184 2.12325 2.07347 2.08637 2.08242 2.09758 2.10318 2.16862 2.02762 2.08694 2.06243 2.10675 2.11398 2.07054 2.10568 2.10693 2.07243 2.08593 2.12481 2.07148 2.11301 2.09869 2.14772 2.03180 2.10366 1.83912 1.93345 1.93253 1.91809 1.91803 1.92114 -3.12138 3.14035 1.06676 -1.06981 0.01590 3.11569 0.00373 3.14159 0.00911 -3.13704 2.86204 -0.23528 -1.25032 1.93555 0.73361 -2.36371 1.99411 -1.14678 -0.15748 2.98481 -2.18771 0.95458 2.01347 -1.16147 -1.16871 1.93954 -0.08408 3.09392 3.09015 -0.01503 -3.09627 0.03000 0.01354 3.13982 -3.12967 0.00716 0.01124 -3.13511 3.12710 -0.01065 -0.01383 3.13161 -3.10394 0.02920 0.00202 3.13515 0.00081 3.13368 -3.12535 0.00751 0.00022 3.13840 -3.13659 0.00159 -3.13309 0.01325 0.01700 -3.11985 3.13172 -0.01466 -0.00114 3.13567 -0.01107 3.13526 3.13391 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000184 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.519996e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7616 1.7615 1.3991 1.4343 1.2802 1.3364 1.3413 1.5194 1.5093 1.0941 1.0946 1.4901 1.3985 1.3987 1.3939 1.3997 1.3903 1.3906 1.0832 1.3929 1.0841 1.0869 1.39 1.0815 1.39 1.0823 1.3908 1.0837 1.0858 1.0906 1.0939 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5396 112.4278 117.4627 114.8306 108.5492 106.8913 110.6253 109.7257 105.7701 123.8135 114.9915 121.1509 122.4278 119.8998 117.6462 122.3801 120.3975 117.2224 120.0215 117.8007 122.1463 121.6534 118.8007 119.5402 119.3136 120.1829 120.503 124.2526 116.1745 119.5726 118.1677 120.7079 121.1226 118.6332 120.647 120.7179 118.7417 119.5145 121.7432 118.687 121.0666 120.2461 123.0551 116.4137 120.5307 105.3738 110.7779 110.725 109.8991 109.8954 110.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -178.8391 179.9292 61.1213 -61.295 0.9126 178.5146 0.2138 179.9999 0.5217 -179.7398 163.9816 -13.4785 -71.6392 110.9007 42.032 -135.4281 114.2515 -65.7083 -9.0252 171.0149 -125.3492 54.6909 115.3656 -66.5442 -66.9625 111.1277 -4.8164 177.2696 177.0526 -0.8615 -177.4044 1.718 0.7759 179.8983 -179.3168 0.4095 0.6443 -179.6295 179.169 -0.6103 -0.7928 179.4279 -177.8421 1.6732 0.1161 179.6315 0.0466 179.5467 -179.0694 0.4307 0.0126 179.8167 -179.7128 0.0914 -179.5132 0.7589 0.9736 -178.7543 179.4344 -0.8398 -0.0654 179.6605 -0.6341 179.6378 179.5602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0354038309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.359722 0.000000 4.521017 8.001346 0.000000 3.621550 6.676871 1.364170 0.000000 4.935410 5.735006 6.358193 5.748663 0.000000 3.628940 6.808849 2.664134 2.469111 3.761667 0.000000 3.035587 5.987840 2.194038 1.268865 4.486667 1.512891 0.000000 2.696850 4.506299 3.560840 2.332018 4.137403 2.586233 1.483402 0.000000 3.530185 6.315767 4.130496 3.726320 2.399811 1.500591 2.530422 2.882104 0.000000 1.726269 3.969477 4.492712 3.287933 4.262908 3.402037 2.512616 1.389972 3.278869 0.000000 3.976869 3.977142 4.342863 3.141671 4.320054 3.447037 2.489193 1.390119 3.663520 2.382984 0.000000 3.343898 6.788274 4.897613 4.568267 2.770028 2.522875 3.466770 3.752257 1.388367 3.670463 4.733799 0.000000 4.369300 5.777633 5.080565 4.522977 1.324426 2.521588 3.284786 3.178276 1.391694 3.638583 3.450219 2.371207 0.000000 2.682157 2.687753 5.803391 4.533576 4.553040 4.634027 3.790140 2.425114 4.260354 1.385033 2.773632 4.578045 4.256225 0.000000 4.492418 2.695954 5.684102 4.424023 4.607511 4.666026 3.771566 2.420860 4.566079 2.766453 1.384561 5.478168 4.093663 2.415244 0.000000 3.965098 1.727717 6.286686 4.975670 4.701178 5.135229 4.260515 2.778613 4.797902 2.380201 2.384070 5.391464 4.438134 1.385011 1.384918 0.000000 4.058991 6.745353 6.251613 5.819672 2.384391 3.785297 4.649803 4.612554 2.395213 4.297666 5.420224 1.385306 2.702615 4.853240 5.883107 5.611246 0.000000 4.778337 6.214337 6.834455 6.276683 1.328126 4.226155 5.022639 4.730973 2.726495 4.528773 5.198891 2.379185 2.272327 4.813470 5.457145 5.259928 1.384191 0.000000 5.404481 8.843118 1.414580 2.277292 7.746809 4.075640 3.422884 4.607197 5.528470 5.461138 5.296155 6.228761 6.470321 6.712024 6.573938 7.177999 7.588564 8.214780 0.000000 3.792273 7.694286 2.469171 2.714746 4.514419 1.091885 2.140356 3.400222 2.136059 4.025279 4.419604 2.642745 3.385406 5.341486 5.647186 6.013414 4.011918 4.737839 3.799898 0.000000 4.675733 7.287891 2.792416 2.835045 4.008667 1.095664 2.116663 3.173367 2.136339 4.228017 3.662836 3.324165 2.714634 5.370794 4.930678 5.641487 4.470231 4.697871 4.157777 1.743445 0.000000 4.834639 4.829262 4.158638 3.148069 4.688781 3.509857 2.683306 2.138692 3.967110 3.365694 1.082195 5.209278 3.691202 3.855809 2.133566 3.363944 5.983028 5.715150 5.064670 4.495670 3.401699 0.000000 3.203518 7.450386 4.668402 4.511561 3.852418 2.742450 3.616166 4.139110 2.147943 3.984570 5.303096 1.082423 3.364009 5.029805 6.140206 6.004247 2.145715 3.367562 5.895525 2.437251 3.644671 5.779224 0.000000 4.954360 5.717348 5.000218 4.422045 2.048554 2.732999 3.290072 3.154543 2.149524 3.934056 3.028543 3.364226 1.086113 4.496632 3.718067 4.381725 3.788141 3.238716 6.339083 3.736679 2.566830 3.000873 4.277013 0.000000 2.825745 2.838450 6.601884 5.371342 5.075358 5.420591 4.658583 3.402894 4.917681 2.147692 3.854533 4.958421 4.974149 1.080922 3.395998 2.150351 5.049230 5.088346 7.468988 6.016770 6.247673 4.936718 5.327214 5.360025 0.000000 5.573364 2.851649 6.416249 5.208296 5.156523 5.467706 4.631988 3.397786 5.380123 3.847437 2.143982 6.374140 4.721108 3.395867 1.080990 2.149956 6.714607 6.129844 7.250014 6.492769 5.564137 2.458964 7.098166 4.162856 4.291038 0.000000 4.447322 7.373449 6.994985 6.610917 3.352904 4.672586 5.506241 5.479973 3.384964 4.982906 6.370908 2.153631 3.783490 5.469518 6.774255 6.350109 1.081558 2.145426 8.278451 4.726025 5.415750 6.992667 2.490735 4.868521 5.474459 7.634997 0.000000 5.581324 6.480129 7.913360 7.322660 2.055455 5.308792 6.065515 5.657632 3.809703 5.335467 6.031045 3.369373 3.239437 5.403417 6.100743 5.783720 2.146561 1.083601 9.289280 5.808789 5.753416 6.579444 4.276121 4.099225 5.535350 6.694724 2.480380 0.000000 6.205383 9.845689 2.011548 3.192814 8.284014 4.537161 4.198473 5.507859 6.009372 6.377296 6.204025 6.655134 7.000390 7.671940 7.524201 8.159152 8.037554 8.719898 1.088629 4.081412 4.494752 5.897678 6.246675 6.884556 8.420397 8.182257 8.691781 9.801630 0.000000 5.960132 8.761900 2.084578 2.571680 8.118592 4.609542 3.776347 4.769285 6.057677 5.741499 5.194235 6.911852 6.824964 6.878484 6.419439 7.156104 8.235972 8.723226 1.092356 4.549794 4.547069 4.825238 6.704611 6.533547 7.703387 6.967108 8.999410 9.788826 1.773714 0.000000 5.107969 8.846426 2.084759 2.592926 8.144645 4.548990 3.750984 4.786296 5.897676 5.396287 5.619943 6.421467 6.928114 6.619544 6.802686 7.225193 7.759070 8.489022 1.092491 4.197650 4.856318 5.572727 5.973773 6.912857 7.258390 7.556205 8.354081 9.542452 1.773479 1.780135 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3663329 0.2582880 0.1932213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.410964 0.000000 4.750013 8.072588 0.000000 3.899412 6.708110 1.399058 0.000000 5.312605 6.184436 6.138024 5.586343 0.000000 3.411702 6.921548 2.659729 2.472291 3.780306 0.000000 3.092749 6.041264 2.227752 1.280184 4.429258 1.519378 0.000000 2.743075 4.552336 3.599930 2.339074 4.224705 2.621334 1.490134 0.000000 3.579519 6.468600 4.132120 3.744296 2.418798 1.509258 2.551923 2.941931 0.000000 1.761648 4.005611 4.608588 3.412735 4.560966 3.322601 2.532049 1.398498 3.340830 0.000000 4.026809 4.016492 4.308392 3.023224 4.345421 3.624707 2.500991 1.398738 3.760834 2.393239 0.000000 3.455056 6.756287 5.174155 4.813958 2.792798 2.544446 3.604820 3.805573 1.393929 3.700905 4.760281 0.000000 4.585618 6.179331 4.803158 4.304299 1.336384 2.524823 3.184850 3.254564 1.399669 3.853575 3.544402 2.384765 0.000000 2.705708 2.718443 5.905009 4.626318 4.974742 4.608386 3.814863 2.440845 4.354734 1.390276 2.788016 4.565143 4.581218 0.000000 4.538573 2.729038 5.668019 4.339458 4.773613 4.831825 3.790693 2.435495 4.687563 2.777999 1.390581 5.469978 4.318686 2.428451 0.000000 3.996515 1.761522 6.326838 4.976469 5.050652 5.209711 4.280047 2.790863 4.912922 2.385270 2.391319 5.361666 4.758440 1.390017 1.390022 0.000000 4.377681 6.751626 6.466607 6.018726 2.401803 3.809656 4.763191 4.677109 2.405035 4.437650 5.397148 1.392854 2.716331 4.956196 5.841823 5.620551 0.000000 5.198040 6.454484 6.830328 6.298342 1.341303 4.250675 5.055051 4.812870 2.742953 4.788381 5.178860 2.394652 2.288736 5.123788 5.494667 5.447979 1.390848 0.000000 5.840441 8.894624 1.434254 2.314454 7.470914 4.091861 3.468300 4.651044 5.553010 5.667333 5.162089 6.603307 6.138326 6.882769 6.464566 7.204745 7.896167 8.227860 0.000000 3.182599 7.511164 2.790700 2.857927 4.566584 1.094090 2.136161 3.256753 2.153654 3.649132 4.455477 2.651227 3.423893 4.993667 5.616692 5.814517 4.036775 4.780673 4.166307 0.000000 4.483019 7.719082 2.400373 2.659890 4.073616 1.094587 2.114965 3.380718 2.142697 4.301633 4.129650 3.277586 2.788080 5.559077 5.423372 6.004914 4.443538 4.719436 3.761182 1.745309 0.000000 4.883979 4.871686 4.051825 2.928038 4.551966 3.761396 2.685539 2.142342 4.050815 3.374883 1.083196 5.243394 3.663583 3.871186 2.142969 3.374560 5.917123 5.580900 4.775450 4.693797 3.978021 0.000000 3.135064 7.261567 5.174870 4.928732 3.876890 2.767889 3.827667 4.171245 2.153555 3.892948 5.324738 1.084096 3.378242 4.851423 6.075520 5.849788 2.155967 3.384759 6.566101 2.425457 3.563193 5.861198 0.000000 5.112464 6.273929 4.470686 3.978324 2.061249 2.723226 3.073788 3.218573 2.154548 4.147800 3.187670 3.376033 1.086913 4.879097 4.079474 4.822560 3.802892 3.258245 5.682207 3.774286 2.697227 3.000195 4.288387 0.000000 2.834936 2.863750 6.732886 5.504635 5.595777 5.345683 4.684283 3.418591 5.006752 2.153612 3.869423 4.937781 5.339702 1.081469 3.409804 2.157708 5.203264 5.507649 7.714693 5.576275 6.362104 4.952607 5.089067 5.774625 0.000000 5.620736 2.874525 6.369411 5.081866 5.266735 5.686070 4.654030 3.415343 5.510865 3.860300 2.153942 6.357717 4.931024 3.407936 1.082303 2.154181 6.627514 6.098689 7.054492 6.545266 6.152880 2.476370 7.040452 4.539816 4.303153 0.000000 4.779055 7.253661 7.334616 6.908575 3.371258 4.701197 5.662105 5.538634 3.396541 5.092850 6.321101 2.161584 3.799400 5.498775 6.667165 6.270963 1.083743 2.151158 8.762080 4.747496 5.371898 6.916107 2.502378 4.885567 5.545976 7.472195 0.000000 6.073347 6.750579 7.902435 7.340563 2.067325 5.335365 6.097768 5.742179 3.828390 5.631628 5.984502 3.386863 3.258015 5.765665 6.115018 5.990740 2.155876 1.085810 9.291831 5.854905 5.778299 6.395784 4.295652 4.122466 6.047563 6.616228 2.488339 0.000000 6.558115 9.903646 2.018903 3.227884 7.975283 4.543594 4.238710 5.549489 6.013738 6.544832 6.114404 7.013431 6.643983 7.815572 7.451561 8.190612 8.325056 8.702407 1.090632 4.494137 4.038096 5.690526 6.916939 6.211169 8.624298 8.042477 9.163481 9.770623 0.000000 6.408276 8.787440 2.089673 2.593649 7.573935 4.563376 3.779521 4.784742 5.918101 5.943681 4.993913 7.096684 6.271692 7.046510 6.251529 7.156919 8.309115 8.470121 1.093864 4.862918 4.160064 4.421893 7.204089 5.647584 7.959017 6.689739 9.242654 9.500182 1.788331 0.000000 5.678541 8.855402 2.088934 2.594196 8.074906 4.589852 3.790962 4.807993 6.057989 5.640113 5.403596 6.992473 6.755119 6.809650 6.609675 7.214317 8.313914 8.745369 1.093746 4.516006 4.481806 5.172206 6.842172 6.384839 7.557336 7.247146 9.118354 9.813434 1.788194 1.792794 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433459 0.2503940 0.1892096 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1620.5825119586 31 31 31 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 -0.0337906795 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1629.7737059834 31 31 31 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 -0.0351081107 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.7825534054 31 31 31 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 -0.0344638343 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.1391622087 31 31 31 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 -0.0347525657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.1561279711 31 31 31 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 -0.0346564345 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.9487558416 31 31 31 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 -0.0346354247 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.3781568512 31 31 31 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 -0.0345239401 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.0935154156 31 31 31 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 -0.0346393945 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4212610024 31 31 31 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 -0.0347327307 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.3068078511 31 31 31 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 -0.0345640921 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.3716750596 31 31 31 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 -0.0345652902 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.2538710395 31 31 31 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 -0.0345536709 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.5938008605 31 31 31 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 -0.0345963354 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7885086949 31 31 31 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 -0.0346137484 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7316806183 31 31 31 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 -0.0346085038 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7578760118 31 31 31 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 -0.0346102251 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7679311312 31 31 31 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 -0.0346113971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.62D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63990284519 -1645.82286579560 -0.182962950415 -1646.03951666688 -0.216650871280 -1646.05164290671 -0.012126239831 -1646.05929686404 -0.007653957323 -1646.05992692961 -0.000630065573 -1646.05996779376 -0.000040864153 -1646.05997205888 -0.000004265120 -1646.05997245840 -0.000000399514 -1646.05997247472 -0.000000016324 -1646.05997247905 -0.000000004330 -1646.05997247925 -0.000000000198 -1646.05997247943 -0.000000000178 -1646.05997247936 0.000000000067 -1646.05997247934 0.000000000017 -1646.05997247941 -0.000000000070 -1646.05997248 16 1.641337117496e+03 -7.170449381336e+03 2.236116637850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. 1.36078077e+00 4.80536902e-03 1.29836122e-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 17 17 8 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 0.006010514 0.005116327 0.013874291 -0.015456665 -0.000403701 -0.000067438 0.016402519 0.007914391 -0.003796846 -0.012448366 -0.010240339 0.003744789 -0.008701283 0.001469443 -0.009926219 0.004082991 0.000571908 -0.000246561 -0.005816838 0.006970870 -0.003385141 0.001442041 -0.001895239 -0.000705233 0.002672518 0.000350997 -0.000201420 -0.003911140 -0.002114755 -0.005382581 0.001531381 -0.001884463 -0.004352665 0.003848341 0.000460908 0.003744104 0.003618841 -0.007401684 -0.005463269 -0.002998020 0.001513760 0.004136426 -0.001134592 -0.002135307 -0.004566500 0.007844126 0.000413864 0.000226881 0.000206281 0.002993763 0.003772671 -0.003967630 0.007907864 0.004510562 0.008718885 -0.010227244 0.003362616 0.000429483 -0.001425619 0.001037469 0.000300387 -0.001240305 -0.000737280 0.000994403 -0.000162611 -0.000693399 0.000968937 -0.000601580 0.001026622 0.000359797 -0.001033570 0.000023905 -0.000290294 0.000146072 0.000640830 -0.000980109 -0.000356741 -0.000616540 -0.000104086 0.001110456 0.001059613 -0.001280503 0.001511951 -0.000078183 0.001487427 0.001548188 -0.000683245 -0.002028264 -0.000159195 -0.001900753 -0.001801081 0.001281590 0.001642495 0.016402519 0.004734716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06410283666 -1646.06410432129 -0.000001484625 -1646.06410432899 -0.000000007708 -1646.06410433722 -0.000000008221 -1646.06410433816 -0.000000000945 -1646.06410433845 -0.000000000292 -1646.06410433843 0.000000000019 -1646.06410433825 0.000000000189 -1646.06410433832 -0.000000000075 -1646.06410434 9 1.640793159058e+03 -7.125510932339e+03 2.213921252864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT109831.100S Mon Nov 22 22:13:00 2021 1.06310851e+00 -3.55966024e-02 4.18004338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641043 3.48E-9 2.944E-6 1.2274352,2.6477472,-3.8751824,-3.8534664,-1.3095134,10.8312404 C01 [X(C14H12Cl2N2O1)] 1.0651865 -0.056427 0.4103513 0.000001131 0.000000604 -0.000002643 0.000001868 0.000002502 0.000005057 0.000011150 -0.000004652 -0.000001504 -0.000008889 -0.000002604 0.000001133 -0.000001391 0.000001300 -0.000001618 0.000000675 -0.000000648 -0.000000742 0.000001239 -0.000001903 -0.000003066 -0.000002752 -0.000002617 -0.000000114 0.000001243 0.000000907 -0.000002810 0.000000403 0.000005426 0.000009641 0.000001770 0.000000999 0.000003000 -0.000000199 0.000001108 -0.000002234 0.000000517 -0.000003213 -0.000001173 0.000004594 0.000001725 0.000000814 -0.000001775 0.000000112 0.000003705 -0.000006018 0.000000415 0.000001521 0.000002531 0.000000073 -0.000000637 0.000000517 -0.000001094 -0.000004412 -0.000005876 0.000007906 0.000000915 0.000000615 0.000000850 -0.000001070 -0.000000136 -0.000002009 -0.000002063 -0.000002218 -0.000001368 0.000001784 0.000003162 0.000001385 -0.000003031 -0.000001586 -0.000001220 -0.000000791 0.000000738 0.000002631 0.000002753 -0.000001267 -0.000000163 0.000003161 0.000002365 0.000001385 -0.000003006 0.000000390 -0.000000462 -0.000002172 -0.000000621 -0.000002022 -0.000001073 -0.000001732 -0.000003518 -0.000000179 -0.000000448 -0.000001836 0.000000854 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS3 PAULAPLA Optimization pyrifenox_E CONF26 octanol EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF26 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7616 1.7615 1.3991 1.4343 1.2802 1.3364 1.3413 1.5194 1.5093 1.0941 1.0946 1.4901 1.3985 1.3987 1.3939 1.3997 1.3903 1.3906 1.0832 1.3929 1.0841 1.0869 1.39 1.0815 1.39 1.0823 1.3908 1.0837 1.0858 1.0906 1.0939 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5396 112.4278 117.4627 114.8306 108.5492 106.8913 110.6253 109.7257 105.7701 123.8135 114.9915 121.1509 122.4278 119.8998 117.6462 122.3801 120.3975 117.2224 120.0215 117.8007 122.1463 121.6534 118.8007 119.5402 119.3136 120.1829 120.503 124.2526 116.1745 119.5726 118.1677 120.7079 121.1226 118.6332 120.647 120.7179 118.7417 119.5145 121.7432 118.687 121.0666 120.2461 123.0551 116.4137 120.5307 105.3738 110.7779 110.725 109.8991 109.8954 110.0739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -178.8391 179.9292 61.1213 -61.295 0.9126 178.5146 0.2138 179.9999 0.5217 -179.7398 163.9816 -13.4785 -71.6392 110.9007 42.032 -135.4281 114.2515 -65.7083 -9.0252 171.0149 -125.3492 54.6909 115.3656 -66.5442 -66.9625 111.1277 -4.8164 177.2696 177.0526 -0.8615 -177.4044 1.718 0.7759 179.8983 -179.3168 0.4095 0.6443 -179.6295 179.169 -0.6103 -0.7928 179.4279 -177.8421 1.6732 0.1161 179.6315 0.0466 179.5467 -179.0694 0.4307 0.0126 179.8167 -179.7128 0.0914 -179.5132 0.7589 0.9736 -178.7543 179.4344 -0.8398 -0.0654 179.6605 -0.6341 179.6378 179.5602 -0.168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00383 0.00464 0.01050 0.01447 0.01504 0.01561 0.01682 0.01722 0.01741 0.01971 0.02062 0.02197 0.02428 0.02461 0.02561 0.02746 0.02801 0.02957 0.03000 0.03472 0.03628 0.03820 0.04787 0.05699 0.06960 0.08364 0.08419 0.08616 0.10828 0.11319 0.11775 0.11893 0.12275 0.12303 0.12847 0.12940 0.13306 0.15314 0.15446 0.17561 0.17783 0.17845 0.18481 0.18604 0.18671 0.19165 0.19637 0.19875 0.20855 0.21816 0.22657 0.22973 0.24954 0.25265 0.25785 0.27793 0.29158 0.29852 0.31570 0.32866 0.33087 0.33448 0.33751 0.34067 0.34533 0.34849 0.35110 0.35632 0.35863 0.36060 0.36232 0.36460 0.36609 0.38528 0.41492 0.41831 0.43253 0.44297 0.46331 0.46546 0.46880 0.47698 0.49227 0.50628 0.53907 0.72906 Angle between quadratic step and forces= 64.78 degrees. 1 2 0.00005336 0.00000000 0.00000000 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 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 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 3.32903 3.32879 2.64384 2.71035 2.41920 2.52540 2.53470 2.87121 2.85208 2.06753 2.06847 2.81594 2.64278 2.64323 2.63414 2.64499 2.62724 2.62782 2.04694 2.63211 2.04864 2.05397 2.62675 2.04368 2.62676 2.04526 2.62832 2.04798 2.05188 2.06100 2.06710 2.06688 1.91183 1.96224 2.05011 2.00417 1.89454 1.86561 1.93078 1.91507 1.84604 2.16095 2.00698 2.11448 2.13677 2.09265 2.05331 2.13594 2.10133 2.04592 2.09477 2.05601 2.13186 2.12325 2.07346 2.08637 2.08242 2.09759 2.10317 2.16862 2.02763 2.08694 2.06242 2.10675 2.11399 2.07054 2.10569 2.10693 2.07243 2.08592 2.12482 2.07148 2.11301 2.09869 2.14772 2.03180 2.10366 1.83912 1.93344 1.93252 1.91810 1.91804 1.92115 -3.12133 3.14036 1.06677 -1.06980 0.01593 3.11567 0.00373 3.14159 0.00911 -3.13705 2.86202 -0.23524 -1.25034 1.93558 0.73360 -2.36367 1.99407 -1.14683 -0.15752 2.98477 -2.18776 0.95454 2.01351 -1.16141 -1.16872 1.93954 -0.08406 3.09394 3.09015 -0.01504 -3.09629 0.02998 0.01354 3.13982 -3.12967 0.00715 0.01124 -3.13513 3.12709 -0.01065 -0.01384 3.13161 -3.10393 0.02920 0.00203 3.13516 0.00081 3.13368 -3.12535 0.00752 0.00022 3.13839 -3.13658 0.00159 -3.13310 0.01325 0.01699 -3.11985 3.13172 -0.01466 -0.00114 3.13567 -0.01107 3.13527 3.13392 -0.00293 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00006 -0.00001 -0.00006 0.00007 0.00007 0.00008 0.00007 0.00008 0.00007 -0.00002 -0.00004 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00006 -0.00001 -0.00006 0.00007 0.00007 0.00008 0.00007 0.00008 0.00007 -0.00002 -0.00004 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 3.32901 3.32878 2.64388 2.71032 2.41919 2.52541 2.53469 2.87121 2.85209 2.06753 2.06847 2.81595 2.64279 2.64322 2.63415 2.64499 2.62724 2.62782 2.04694 2.63211 2.04865 2.05397 2.62676 2.04368 2.62676 2.04526 2.62833 2.04798 2.05188 2.06100 2.06711 2.06689 1.91182 1.96223 2.05011 2.00418 1.89453 1.86560 1.93076 1.91508 1.84604 2.16096 2.00698 2.11448 2.13676 2.09264 2.05332 2.13592 2.10134 2.04592 2.09477 2.05603 2.13184 2.12325 2.07347 2.08636 2.08242 2.09758 2.10318 2.16861 2.02762 2.08694 2.06243 2.10675 2.11397 2.07054 2.10568 2.10693 2.07243 2.08593 2.12481 2.07148 2.11301 2.09869 2.14772 2.03180 2.10366 1.83912 1.93346 1.93253 1.91809 1.91803 1.92114 -3.12139 3.14035 1.06676 -1.06981 0.01591 3.11568 0.00373 3.14159 0.00911 -3.13704 2.86202 -0.23529 -1.25035 1.93553 0.73358 -2.36372 1.99413 -1.14676 -0.15744 2.98485 -2.18768 0.95461 2.01349 -1.16145 -1.16869 1.93954 -0.08407 3.09392 3.09016 -0.01503 -3.09627 0.03000 0.01354 3.13981 -3.12967 0.00716 0.01124 -3.13511 3.12710 -0.01065 -0.01383 3.13161 -3.10394 0.02919 0.00202 3.13515 0.00081 3.13367 -3.12535 0.00751 0.00022 3.13840 -3.13660 0.00158 -3.13309 0.01325 0.01700 -3.11985 3.13172 -0.01466 -0.00114 3.13567 -0.01107 3.13527 3.13391 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000194 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.431288e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7616 1.7615 1.3991 1.4343 1.2802 1.3364 1.3413 1.5194 1.5093 1.0941 1.0946 1.4901 1.3985 1.3987 1.3939 1.3997 1.3903 1.3906 1.0832 1.3929 1.0841 1.0869 1.39 1.0815 1.39 1.0823 1.3908 1.0837 1.0858 1.0906 1.0939 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5396 112.4278 117.4627 114.8306 108.5492 106.8913 110.6253 109.7257 105.7701 123.8135 114.9915 121.1509 122.4278 119.8998 117.6462 122.3801 120.3975 117.2224 120.0215 117.8007 122.1463 121.6534 118.8007 119.5402 119.3136 120.1829 120.503 124.2526 116.1745 119.5726 118.1677 120.7079 121.1226 118.6332 120.647 120.7179 118.7417 119.5145 121.7432 118.687 121.0666 120.2461 123.0551 116.4137 120.5307 105.3738 110.7779 110.725 109.8991 109.8954 110.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -178.8391 179.9292 61.1213 -61.295 0.9126 178.5146 0.2138 179.9999 0.5217 -179.7398 163.9816 -13.4785 -71.6392 110.9007 42.032 -135.4281 114.2515 -65.7083 -9.0252 171.0149 -125.3492 54.6909 115.3656 -66.5442 -66.9625 111.1277 -4.8164 177.2696 177.0526 -0.8615 -177.4044 1.718 0.7759 179.8983 -179.3168 0.4095 0.6443 -179.6295 179.169 -0.6103 -0.7928 179.4279 -177.8421 1.6732 0.1161 179.6315 0.0466 179.5467 -179.0694 0.4307 0.0126 179.8167 -179.7128 0.0914 -179.5132 0.7589 0.9736 -178.7543 179.4344 -0.8398 -0.0654 179.6605 -0.6341 179.6378 179.5602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 525 A 506 A 506 814 525 76 76 1624.7679311312 31 31 31 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 -0.0346113971 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.410964 0.000000 4.750013 8.072588 0.000000 3.899412 6.708110 1.399058 0.000000 5.312605 6.184436 6.138024 5.586343 0.000000 3.411702 6.921548 2.659729 2.472291 3.780306 0.000000 3.092749 6.041264 2.227752 1.280184 4.429258 1.519378 0.000000 2.743075 4.552336 3.599930 2.339074 4.224705 2.621334 1.490134 0.000000 3.579519 6.468600 4.132120 3.744296 2.418798 1.509258 2.551923 2.941931 0.000000 1.761648 4.005611 4.608588 3.412735 4.560966 3.322601 2.532049 1.398498 3.340830 0.000000 4.026809 4.016492 4.308392 3.023224 4.345421 3.624707 2.500991 1.398738 3.760834 2.393239 0.000000 3.455056 6.756287 5.174155 4.813958 2.792798 2.544446 3.604820 3.805573 1.393929 3.700905 4.760281 0.000000 4.585618 6.179331 4.803158 4.304299 1.336384 2.524823 3.184850 3.254564 1.399669 3.853575 3.544402 2.384765 0.000000 2.705708 2.718443 5.905009 4.626318 4.974742 4.608386 3.814863 2.440845 4.354734 1.390276 2.788016 4.565143 4.581218 0.000000 4.538573 2.729038 5.668019 4.339458 4.773613 4.831825 3.790693 2.435495 4.687563 2.777999 1.390581 5.469978 4.318686 2.428451 0.000000 3.996515 1.761522 6.326838 4.976469 5.050652 5.209711 4.280047 2.790863 4.912922 2.385270 2.391319 5.361666 4.758440 1.390017 1.390022 0.000000 4.377681 6.751626 6.466607 6.018726 2.401803 3.809656 4.763191 4.677109 2.405035 4.437650 5.397148 1.392854 2.716331 4.956196 5.841823 5.620551 0.000000 5.198040 6.454484 6.830328 6.298342 1.341303 4.250675 5.055051 4.812870 2.742953 4.788381 5.178860 2.394652 2.288736 5.123788 5.494667 5.447979 1.390848 0.000000 5.840441 8.894624 1.434254 2.314454 7.470914 4.091861 3.468300 4.651044 5.553010 5.667333 5.162089 6.603307 6.138326 6.882769 6.464566 7.204745 7.896167 8.227860 0.000000 3.182599 7.511164 2.790700 2.857927 4.566584 1.094090 2.136161 3.256753 2.153654 3.649132 4.455477 2.651227 3.423893 4.993667 5.616692 5.814517 4.036775 4.780673 4.166307 0.000000 4.483019 7.719082 2.400373 2.659890 4.073616 1.094587 2.114965 3.380718 2.142697 4.301633 4.129650 3.277586 2.788080 5.559077 5.423372 6.004914 4.443538 4.719436 3.761182 1.745309 0.000000 4.883979 4.871686 4.051825 2.928038 4.551966 3.761396 2.685539 2.142342 4.050815 3.374883 1.083196 5.243394 3.663583 3.871186 2.142969 3.374560 5.917123 5.580900 4.775450 4.693797 3.978021 0.000000 3.135064 7.261567 5.174870 4.928732 3.876890 2.767889 3.827667 4.171245 2.153555 3.892948 5.324738 1.084096 3.378242 4.851423 6.075520 5.849788 2.155967 3.384759 6.566101 2.425457 3.563193 5.861198 0.000000 5.112464 6.273929 4.470686 3.978324 2.061249 2.723226 3.073788 3.218573 2.154548 4.147800 3.187670 3.376033 1.086913 4.879097 4.079474 4.822560 3.802892 3.258245 5.682207 3.774286 2.697227 3.000195 4.288387 0.000000 2.834936 2.863750 6.732886 5.504635 5.595777 5.345683 4.684283 3.418591 5.006752 2.153612 3.869423 4.937781 5.339702 1.081469 3.409804 2.157708 5.203264 5.507649 7.714693 5.576275 6.362104 4.952607 5.089067 5.774625 0.000000 5.620736 2.874525 6.369411 5.081866 5.266735 5.686070 4.654030 3.415343 5.510865 3.860300 2.153942 6.357717 4.931024 3.407936 1.082303 2.154181 6.627514 6.098689 7.054492 6.545266 6.152880 2.476370 7.040452 4.539816 4.303153 0.000000 4.779055 7.253661 7.334616 6.908575 3.371258 4.701197 5.662105 5.538634 3.396541 5.092850 6.321101 2.161584 3.799400 5.498775 6.667165 6.270963 1.083743 2.151158 8.762080 4.747496 5.371898 6.916107 2.502378 4.885567 5.545976 7.472195 0.000000 6.073347 6.750579 7.902435 7.340563 2.067325 5.335365 6.097768 5.742179 3.828390 5.631628 5.984502 3.386863 3.258015 5.765665 6.115018 5.990740 2.155876 1.085810 9.291831 5.854905 5.778299 6.395784 4.295652 4.122466 6.047563 6.616228 2.488339 0.000000 6.558115 9.903646 2.018903 3.227884 7.975283 4.543594 4.238710 5.549489 6.013738 6.544832 6.114404 7.013431 6.643983 7.815572 7.451561 8.190612 8.325056 8.702407 1.090632 4.494137 4.038096 5.690526 6.916939 6.211169 8.624298 8.042477 9.163481 9.770623 0.000000 6.408276 8.787440 2.089673 2.593649 7.573935 4.563376 3.779521 4.784742 5.918101 5.943681 4.993913 7.096684 6.271692 7.046510 6.251529 7.156919 8.309115 8.470121 1.093864 4.862918 4.160064 4.421893 7.204089 5.647584 7.959017 6.689739 9.242654 9.500182 1.788331 0.000000 5.678541 8.855402 2.088934 2.594196 8.074906 4.589852 3.790962 4.807993 6.057989 5.640113 5.403596 6.992473 6.755119 6.809650 6.609675 7.214317 8.313914 8.745369 1.093746 4.516006 4.481806 5.172206 6.842172 6.384839 7.557336 7.247146 9.118354 9.813434 1.788194 1.792794 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433459 0.2503940 0.1892096 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= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.62D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06410433835 -1646.06410434 1 1.640793158680e+03 -7.125510932350e+03 2.213921253253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.62D+02 6.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.34D+01 8.73D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.70D-01 4.33D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.78D-03 4.33D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 5.93D-06 2.47D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.19D-08 1.10D-05. 47 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.75D-11 3.78D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.57D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.776 -30.451 242.564 11.390 30.747 268.557 360.945 -32.902 263.837 15.611 39.415 328.064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53301S Mon Nov 22 22:50:29 2021 1.06310912e+00 -3.55970268e-02 4.18004418e-01 3.28776387e+02 -3.04505293e+01 2.42564343e+02 1.13898432e+01 3.07474397e+01 2.68556741e+02 -5.1972 -0.0021 -0.0018 -0.0006 2.5883 10.7897 23.7005 25.6178 35.7017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4927 25.3009 35.6803 69.9611 81.3112 94.2846 107.8249 131.3541 169.1059 173.8993 185.7422 202.7483 265.8878 294.8976 301.2938 334.8222 360.6884 398.5650 411.1499 426.6920 448.9544 476.2147 505.5994 530.1545 574.8022 582.5205 625.5369 646.0930 679.7827 729.3094 731.3494 746.3398 796.3103 825.7293 833.1567 875.3848 883.1454 902.0896 926.7792 951.7009 975.9785 977.3892 1012.0515 1040.7968 1044.7428 1049.8500 1065.2505 1100.6761 1115.9390 1137.8515 1168.4040 1172.1063 1201.4182 1210.2266 1218.3360 1246.3883 1276.7963 1289.8725 1300.7539 1315.6147 1350.5484 1372.2239 1407.7277 1445.7577 1457.2651 1463.0087 1470.1892 1490.7093 1500.0507 1507.7203 1587.8429 1614.8363 1621.2663 1631.4670 1669.5196 3022.2073 3040.7086 3073.7518 3094.4770 3133.5179 3146.6810 3158.8691 3178.7605 3193.0866 3194.6070 3209.4322 3215.4625 6.4611 5.1524 5.8888 5.2207 4.8774 3.3350 3.9003 4.5515 5.1849 5.1934 1.8070 5.9424 5.8003 4.8226 4.7613 3.1629 4.5054 10.0815 3.1619 4.3238 4.3876 4.2454 7.7404 5.2695 3.8667 4.1136 5.0398 6.7225 6.8916 2.1241 4.7364 4.3291 3.7797 2.0714 1.5218 3.8872 1.4304 5.8124 2.0771 1.3863 1.3873 1.4799 1.3818 5.8477 4.8937 7.9065 2.5498 6.9513 2.0018 1.4822 1.3766 1.2689 1.3679 1.5403 1.5684 1.6434 1.7682 3.1270 8.8873 2.4971 1.8612 1.2269 2.9019 1.2977 1.7430 1.1363 1.0445 1.0514 2.6253 2.2394 7.5813 5.1913 6.6153 5.5356 11.3839 1.0304 1.0607 1.1011 1.1084 1.1041 1.0903 1.0903 1.0904 1.0898 1.0975 1.0958 1.0937 0.0021 0.0019 0.0044 0.0151 0.0190 0.0175 0.0267 0.0463 0.0874 0.0925 0.0367 0.1439 0.2416 0.2471 0.2547 0.2089 0.3453 0.9436 0.3149 0.4638 0.5211 0.5672 1.1658 0.8726 0.7527 0.8224 1.1619 1.6534 1.8763 0.6657 1.4926 1.4208 1.4121 0.8321 0.6224 1.7550 0.6573 2.7868 1.0511 0.7398 0.7786 0.8329 0.8339 3.7322 3.1470 5.1344 1.7048 4.9618 1.4688 1.1306 1.1072 1.0271 1.1633 1.3292 1.3716 1.5042 1.6984 3.0652 8.8595 2.5465 2.0002 1.3612 3.3882 1.5982 2.1809 1.4329 1.3302 1.3766 3.4805 2.9993 11.2618 7.9759 10.2449 8.6811 18.6950 5.5452 5.7784 6.1293 6.2533 6.3873 6.3608 6.4099 6.4913 6.5468 6.5990 6.6500 6.6627 1.4215 0.3408 0.3690 0.8162 3.6421 11.0808 0.1343 0.3878 0.8390 0.3957 1.4438 2.3968 0.1886 0.2294 1.3720 6.4468 5.5238 8.4938 4.1337 18.4772 4.1965 4.0181 39.5420 5.1649 5.8235 14.9622 7.3240 3.5466 3.6501 52.9363 11.8214 23.2034 80.1177 11.5713 61.4047 29.7069 25.6623 226.1733 2.6202 2.7488 3.0502 4.0891 0.8938 74.4248 2.5269 376.8485 5.5144 21.6771 58.3215 14.4189 2.5099 1.4423 2.0326 10.9769 9.1209 4.2283 6.1524 0.4167 0.9827 19.3748 15.5171 0.6673 41.0973 16.6996 35.7092 2.2187 15.2054 28.1056 105.7535 26.7365 32.0062 26.1298 85.9118 9.6635 17.5050 95.7372 3.1910 5.4803 44.5842 19.4677 30.8034 13.0298 13.5199 0.7647 12.9175 0.0347 3.2464 -0.06 0.18 -0.08 -0.00 -0.13 -0.03 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 -0.11 0.03 0.16 0.01 -0.02 -0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.01 -0.03 0.06 -0.06 0.00 -0.11 -0.00 0.21 0.07 0.02 -0.13 -0.01 0.08 -0.03 0.03 -0.06 0.01 -0.15 -0.00 -0.01 -0.08 -0.03 0.24 0.12 0.10 0.07 0.09 0.17 -0.03 -0.04 0.04 0.09 -0.03 -0.11 -0.04 -0.04 -0.13 0.02 -0.17 0.02 0.33 0.09 -0.04 -0.28 -0.07 0.07 -0.04 0.08 -0.08 0.03 -0.23 0.02 0.38 0.17 0.11 0.08 0.12 0.23 -0.02 -0.05 0.03 -0.03 -0.09 0.07 -0.03 -0.01 0.08 0.08 -0.03 -0.04 0.01 0.14 -0.01 0.03 -0.00 0.06 0.04 -0.02 0.06 -0.21 -0.06 0.07 0.01 -0.00 -0.17 0.02 -0.02 -0.05 0.02 -0.02 -0.04 -0.03 -0.02 -0.08 0.04 -0.01 -0.03 0.01 0.01 -0.04 0.03 -0.05 -0.04 -0.14 -0.03 -0.02 0.04 0.04 -0.02 -0.00 0.05 -0.03 0.02 0.07 -0.02 -0.03 -0.09 0.06 -0.15 -0.09 0.11 0.06 -0.02 0.26 0.14 0.04 -0.23 -0.08 -0.02 -0.27 -0.01 0.00 -0.05 0.12 -0.05 -0.08 -0.19 -0.00 -0.06 0.05 0.05 -0.01 -0.02 0.08 -0.03 0.01 -0.11 0.10 -0.21 -0.12 0.19 0.06 0.00 0.24 0.09 -0.17 0.32 0.06 0.10 0.36 0.04 -0.10 -0.03 -0.02 -0.16 0.09 -0.05 -0.01 0.06 -0.05 0.02 0.02 0.11 0.20 -0.05 -0.00 0.03 -0.11 -0.03 0.04 -0.07 -0.04 0.06 -0.07 0.02 0.06 -0.07 -0.00 -0.03 -0.03 -0.07 0.13 -0.08 0.00 -0.01 -0.02 0.07 0.15 -0.08 0.00 -0.09 0.02 -0.06 0.08 -0.04 -0.03 -0.04 0.02 0.03 0.03 0.01 0.09 0.14 -0.01 -0.06 -0.06 0.27 0.05 0.02 -0.13 -0.03 0.00 -0.15 -0.09 0.20 -0.11 -0.03 -0.08 -0.02 0.09 0.21 -0.11 0.03 -0.18 0.06 -0.09 0.12 -0.04 0.02 -0.01 0.05 0.12 0.17 0.02 -0.05 -0.08 0.28 -0.02 -0.19 0.32 -0.11 0.06 0.36 -0.02 0.15 -0.01 0.04 -0.08 0.01 -0.02 -0.10 -0.02 -0.03 -0.00 0.01 0.04 0.00 0.01 0.09 0.02 -0.04 0.03 0.04 0.00 0.02 0.09 -0.00 0.08 0.02 -0.02 0.01 0.11 -0.01 0.03 0.07 -0.00 -0.06 -0.11 0.04 0.14 0.08 -0.03 0.01 0.08 -0.02 0.04 0.04 -0.00 0.03 0.03 -0.01 -0.17 -0.20 0.10 -0.12 -0.15 0.08 -0.12 -0.16 -0.05 0.13 0.03 -0.07 0.06 -0.01 -0.08 0.04 0.07 0.01 -0.09 -0.15 0.05 0.26 0.20 -0.08 0.00 0.08 -0.02 0.05 0.01 0.00 -0.29 -0.32 0.15 -0.21 -0.23 0.13 -0.09 -0.25 -0.07 -0.18 -0.13 -0.04 -0.16 -0.15 -0.04 0.01 -0.05 0.03 0.03 -0.08 -0.01 -0.02 -0.06 0.08 -0.04 0.03 0.03 -0.13 -0.19 0.02 0.04 0.04 0.06 0.01 0.06 0.03 0.00 0.10 -0.01 0.04 0.03 0.02 0.01 0.01 0.01 0.01 0.23 -0.05 0.11 0.13 -0.05 -0.07 -0.12 0.05 0.01 -0.04 0.01 0.01 0.21 -0.06 0.02 0.05 -0.02 0.07 0.09 -0.08 -0.05 -0.08 -0.04 -0.10 -0.09 -0.06 -0.01 0.03 0.09 0.08 0.03 0.10 0.01 0.33 -0.07 0.18 0.24 -0.07 -0.13 -0.21 0.10 0.01 -0.14 0.03 0.01 0.30 -0.09 0.12 0.17 -0.13 -0.10 -0.13 -0.06 -0.08 -0.17 0.03 -0.10 0.07 -0.13 -0.20 -0.19 -0.16 -0.01 -0.02 0.03 0.00 -0.00 -0.02 0.01 -0.02 0.21 0.01 -0.03 0.18 -0.02 0.09 -0.01 0.01 -0.00 -0.15 -0.00 -0.02 0.04 -0.00 -0.01 0.03 -0.00 -0.00 -0.10 -0.01 -0.02 0.03 0.01 -0.00 0.02 0.03 -0.05 -0.05 -0.03 0.06 -0.08 -0.01 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.04 0.03 0.00 0.05 -0.18 0.14 0.08 -0.23 -0.09 -0.08 -0.27 0.02 0.00 0.03 0.05 -0.09 -0.07 -0.05 0.10 -0.12 -0.02 -0.02 0.01 0.02 0.01 0.00 0.06 -0.06 0.06 0.01 0.06 0.08 0.01 0.03 0.00 0.07 0.41 -0.37 -0.06 -0.25 -0.46 0.06 0.04 -0.13 -0.04 -0.00 0.09 0.00 0.01 0.21 0.00 -0.01 -0.04 0.05 -0.06 0.02 -0.01 -0.04 0.11 -0.02 -0.02 -0.06 -0.02 -0.00 -0.11 0.01 -0.02 0.08 0.01 0.03 -0.10 -0.06 -0.02 -0.09 -0.02 -0.01 0.05 0.05 -0.04 0.06 0.01 0.05 -0.05 -0.07 -0.01 -0.03 -0.03 0.02 -0.01 -0.03 -0.03 0.01 0.01 -0.05 -0.00 0.06 0.08 0.00 -0.11 -0.11 0.16 0.06 0.01 0.20 -0.09 -0.04 -0.11 -0.05 0.01 0.07 0.08 -0.05 0.07 0.04 0.07 -0.03 -0.10 -0.03 -0.01 -0.06 -0.02 -0.00 -0.00 -0.07 -0.03 0.06 0.09 0.40 0.33 0.41 -0.23 -0.17 -0.20 -0.29 -0.11 0.04 0.03 -0.05 -0.05 0.04 0.00 0.10 -0.06 0.02 -0.04 0.00 0.05 -0.07 0.00 0.05 -0.08 -0.06 -0.01 -0.06 0.01 -0.03 -0.00 0.02 0.08 -0.07 -0.04 -0.05 0.01 0.01 -0.05 0.12 -0.01 0.10 -0.09 -0.02 0.07 -0.06 -0.03 -0.05 0.01 0.00 -0.06 0.16 -0.03 -0.06 0.06 -0.01 0.08 -0.10 0.01 0.05 -0.10 0.03 0.18 0.21 0.01 0.12 -0.08 -0.09 0.01 -0.13 -0.11 -0.06 0.16 -0.03 0.12 -0.10 -0.03 0.07 -0.04 -0.04 -0.04 -0.02 0.01 -0.06 0.24 -0.06 0.08 -0.12 0.03 0.03 -0.12 0.06 0.12 0.40 -0.17 0.14 0.02 0.11 0.41 0.28 0.13 0.04 0.14 -0.04 0.05 -0.02 0.01 0.04 -0.07 0.00 0.04 -0.09 0.05 -0.00 0.07 -0.01 -0.10 -0.06 0.03 0.02 -0.11 0.04 0.03 -0.09 0.02 -0.18 -0.11 0.04 0.04 -0.07 0.02 0.02 0.10 -0.04 -0.17 -0.10 0.04 -0.15 -0.06 0.03 0.04 -0.08 0.02 0.01 0.21 -0.07 0.04 0.05 -0.02 -0.04 0.02 0.01 0.08 0.14 -0.03 0.05 -0.07 -0.03 -0.11 -0.02 0.03 -0.11 0.02 0.03 0.01 0.17 -0.06 -0.22 -0.15 0.06 -0.21 -0.10 0.04 0.05 -0.12 0.03 -0.02 0.37 -0.11 0.01 0.04 0.00 0.24 0.28 -0.09 0.04 -0.02 -0.26 -0.11 -0.16 0.06 0.23 -0.00 0.07 0.06 -0.12 0.01 0.02 -0.11 0.01 -0.00 -0.01 0.01 0.00 -0.03 0.06 -0.01 0.01 -0.00 -0.03 -0.02 0.01 -0.00 -0.03 0.04 -0.00 0.02 0.00 -0.06 -0.04 0.01 -0.02 0.20 -0.05 0.02 -0.04 0.02 -0.05 -0.03 0.01 -0.06 -0.03 0.01 -0.04 0.39 -0.10 0.01 0.00 0.01 -0.01 0.20 -0.05 -0.00 0.01 -0.01 0.03 0.05 -0.02 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.05 -0.01 -0.01 0.04 -0.18 0.06 -0.07 -0.05 0.02 -0.09 -0.05 0.02 -0.06 0.51 -0.14 0.03 -0.16 0.06 0.02 0.03 -0.01 0.09 0.10 -0.04 -0.01 0.07 -0.35 -0.21 -0.13 0.10 0.27 0.10 0.10 -0.07 -0.01 0.06 0.03 -0.01 0.03 0.03 -0.02 -0.07 0.03 -0.01 -0.09 -0.02 0.02 -0.00 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.03 -0.02 -0.02 0.01 0.02 0.00 0.02 0.00 0.01 -0.02 -0.03 -0.01 -0.04 -0.01 -0.01 0.01 0.06 -0.02 0.02 0.02 -0.01 0.02 0.04 -0.01 0.00 -0.00 -0.00 0.01 0.03 -0.00 0.03 -0.04 0.04 -0.02 0.01 -0.02 -0.00 0.02 -0.01 0.03 -0.01 0.01 -0.03 -0.05 -0.01 -0.07 -0.01 -0.02 0.00 0.07 -0.03 0.02 0.02 -0.01 0.02 -0.00 0.01 0.05 0.07 -0.00 0.06 -0.12 0.62 0.46 0.18 -0.18 -0.42 -0.19 -0.19 0.21 0.05 0.01 -0.03 -0.07 -0.21 -0.10 0.05 -0.09 -0.08 -0.02 -0.04 0.03 -0.02 -0.00 -0.02 -0.04 -0.01 -0.07 -0.02 0.03 -0.06 0.01 0.09 -0.01 -0.04 0.00 -0.03 0.02 0.11 -0.05 0.03 0.09 0.00 -0.05 0.01 0.01 -0.03 0.00 -0.06 0.03 0.13 -0.04 0.05 0.10 -0.04 0.03 0.10 0.02 -0.04 0.01 0.03 -0.02 0.00 -0.01 0.09 0.05 0.04 -0.04 -0.05 -0.06 -0.08 -0.06 -0.05 0.04 0.09 0.00 -0.06 0.01 0.00 -0.04 0.00 -0.06 0.02 0.13 -0.04 0.06 0.10 0.02 -0.04 0.01 0.05 -0.00 -0.00 -0.01 0.10 0.55 0.40 0.22 -0.13 -0.35 -0.03 -0.13 -0.02 -0.01 0.02 0.13 0.06 0.03 -0.17 0.10 0.04 -0.15 0.06 -0.02 0.03 -0.08 -0.00 0.03 0.00 -0.08 -0.07 0.09 -0.04 -0.03 0.16 -0.05 -0.03 -0.09 0.02 0.01 0.08 -0.02 0.04 0.06 -0.05 -0.06 -0.17 0.05 -0.08 -0.17 0.03 0.05 -0.04 -0.02 0.08 -0.12 -0.02 0.10 -0.09 -0.01 0.03 -0.10 0.02 0.17 0.02 -0.03 -0.17 0.13 0.02 0.16 -0.00 -0.14 -0.07 -0.00 -0.19 0.08 0.10 -0.03 -0.10 -0.24 0.06 -0.17 -0.26 0.08 0.01 -0.07 -0.03 0.07 -0.20 0.01 0.04 -0.08 0.01 0.34 0.17 -0.08 -0.17 0.15 -0.03 -0.20 0.12 0.04 -0.12 0.14 0.04 0.00 0.01 0.04 0.16 0.01 0.02 -0.17 -0.05 0.04 -0.14 -0.11 -0.08 -0.03 0.08 -0.01 -0.12 -0.11 0.11 -0.11 -0.10 -0.01 -0.05 -0.07 0.00 -0.00 0.00 -0.07 0.02 -0.02 0.03 0.02 -0.04 -0.03 0.08 0.06 -0.09 0.05 0.12 -0.09 0.04 0.01 -0.00 0.03 0.02 -0.06 0.09 0.03 -0.03 0.03 0.03 -0.01 -0.12 -0.04 0.05 0.01 0.09 0.02 -0.37 -0.13 0.24 0.08 -0.13 0.33 0.07 -0.03 0.00 0.13 0.07 -0.11 0.10 0.22 -0.15 -0.01 0.00 -0.03 -0.01 0.06 -0.05 0.06 0.01 0.02 -0.27 -0.16 0.14 -0.04 0.28 -0.02 0.07 0.04 0.02 0.18 0.05 0.03 0.01 -0.02 -0.10 0.04 0.01 0.08 -0.07 0.07 -0.19 -0.03 -0.02 0.23 0.04 -0.03 0.00 -0.01 -0.01 -0.05 -0.05 -0.03 0.18 -0.02 -0.11 0.07 0.01 0.03 0.08 -0.06 -0.07 -0.00 0.07 -0.07 0.01 0.01 0.07 0.05 0.07 0.02 0.06 -0.04 -0.02 -0.07 0.06 0.06 -0.10 0.02 0.04 -0.11 -0.02 0.04 -0.02 -0.02 -0.03 -0.02 -0.08 0.04 0.00 0.28 0.04 -0.21 -0.23 -0.10 -0.30 0.14 -0.09 0.06 -0.00 0.13 0.06 0.14 0.02 0.08 -0.09 -0.03 -0.10 0.08 0.12 -0.14 -0.04 0.08 -0.05 -0.07 -0.08 -0.05 -0.06 -0.03 0.32 0.17 0.07 -0.08 -0.37 0.04 -0.06 0.01 0.00 -0.03 -0.02 -0.01 0.02 0.06 0.13 -0.01 0.07 0.11 0.02 -0.02 0.03 -0.01 -0.04 0.01 0.14 0.00 0.04 0.07 0.01 -0.05 0.04 -0.00 -0.05 -0.13 -0.02 -0.04 0.01 0.03 -0.04 0.02 0.05 -0.10 -0.08 -0.04 -0.03 -0.11 -0.02 -0.00 -0.02 0.01 0.04 -0.02 -0.01 0.04 -0.03 0.07 -0.09 0.04 0.04 -0.02 0.06 -0.15 0.00 0.01 -0.36 0.06 0.30 0.20 -0.01 0.40 0.04 -0.07 0.04 0.10 -0.19 -0.11 -0.11 -0.00 -0.15 -0.03 -0.00 -0.02 0.03 0.08 -0.04 0.10 -0.14 0.09 0.05 0.01 0.12 -0.08 -0.23 -0.00 -0.26 0.04 0.02 -0.31 0.06 0.02 0.02 -0.02 -0.06 -0.05 0.03 0.03 -0.03 -0.11 -0.12 -0.04 -0.07 0.13 -0.04 0.04 0.00 0.03 0.01 0.13 0.04 0.01 0.14 -0.00 0.17 0.02 0.00 -0.02 -0.07 -0.06 0.11 -0.02 0.05 0.19 -0.00 -0.00 -0.04 -0.06 -0.05 -0.00 -0.06 -0.05 -0.02 -0.03 0.07 -0.12 0.02 0.00 -0.16 -0.01 0.00 -0.03 0.01 -0.00 0.04 0.02 0.16 -0.02 -0.02 -0.21 0.09 0.25 0.19 -0.00 0.32 0.07 0.29 -0.01 0.01 -0.08 -0.07 -0.13 0.00 -0.08 -0.07 -0.01 -0.05 0.15 -0.22 0.02 0.02 -0.07 0.05 0.02 0.07 0.05 0.11 0.17 0.14 0.39 -0.06 -0.06 0.18 -0.04 -0.04 0.18 0.09 0.25 -0.23 -0.01 0.07 -0.06 -0.03 0.05 -0.05 -0.01 -0.10 0.01 0.01 -0.00 0.02 0.01 -0.02 0.00 0.01 -0.01 0.02 -0.00 0.05 0.01 0.01 0.00 0.03 -0.00 0.06 0.11 -0.05 -0.01 0.00 0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.08 -0.26 0.09 -0.05 -0.30 -0.02 -0.04 -0.34 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.07 0.02 -0.05 -0.02 -0.01 -0.06 0.26 -0.05 0.10 0.01 0.03 -0.00 -0.04 -0.03 0.02 -0.13 -0.14 -0.35 0.27 -0.05 -0.39 -0.04 -0.03 0.01 0.02 0.03 -0.02 -0.03 0.10 -0.03 -0.01 0.02 0.02 0.08 0.00 0.01 0.01 0.01 0.03 -0.01 0.01 -0.00 0.04 0.04 -0.01 0.04 0.00 0.03 -0.10 -0.10 0.04 -0.05 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.02 -0.07 -0.05 0.02 0.01 0.01 -0.00 -0.02 0.08 -0.04 -0.13 -0.12 0.05 0.14 0.11 -0.05 0.01 0.03 -0.02 -0.00 -0.06 -0.00 0.01 -0.07 0.01 0.18 0.14 -0.06 -0.03 -0.05 0.02 -0.03 -0.01 -0.00 -0.02 -0.03 -0.02 -0.08 0.01 -0.03 -0.03 0.18 -0.07 -0.27 -0.25 0.10 0.39 0.32 -0.13 -0.00 0.11 -0.05 -0.00 -0.08 0.01 0.38 0.32 -0.14 -0.13 -0.13 0.06 -0.01 -0.09 0.00 -0.07 0.01 0.00 -0.10 0.01 0.00 0.02 0.02 0.08 0.02 0.01 -0.02 0.08 0.09 -0.05 0.08 -0.02 0.14 0.12 0.08 -0.04 -0.10 -0.07 -0.02 -0.03 -0.07 -0.05 -0.03 -0.06 -0.07 -0.06 -0.04 0.04 0.05 -0.03 -0.01 -0.10 0.17 -0.13 0.12 0.11 -0.02 -0.04 -0.05 0.04 0.03 0.10 -0.04 -0.06 -0.12 -0.01 0.02 -0.13 0.03 -0.07 -0.05 0.02 -0.03 -0.05 0.01 -0.06 -0.01 -0.01 -0.11 -0.15 -0.00 -0.09 -0.01 0.01 -0.14 0.40 -0.22 0.28 0.25 -0.07 -0.07 -0.10 0.07 0.01 0.32 -0.10 -0.10 -0.17 0.03 -0.14 -0.10 0.03 -0.07 -0.09 0.01 -0.01 -0.18 0.02 -0.11 0.01 -0.00 -0.21 0.03 -0.00 0.01 0.01 0.09 0.00 -0.01 -0.03 -0.02 -0.00 -0.12 -0.01 -0.03 0.28 -0.04 -0.04 0.02 0.01 0.02 0.03 -0.00 0.03 -0.12 -0.01 0.07 -0.15 0.05 0.05 -0.02 0.08 0.13 -0.09 -0.08 -0.17 -0.07 -0.03 -0.03 0.01 0.01 -0.00 -0.00 0.10 -0.10 0.02 -0.11 0.05 -0.04 -0.01 0.07 0.01 0.00 0.00 0.01 0.03 0.02 -0.01 0.02 0.01 -0.02 -0.28 -0.14 0.19 0.22 0.11 0.28 -0.10 -0.43 -0.03 -0.11 -0.09 0.04 -0.03 -0.04 0.01 0.18 -0.33 0.12 -0.19 0.06 -0.00 -0.02 -0.02 0.01 0.07 0.05 -0.02 0.01 0.04 0.09 0.13 -0.02 -0.04 -0.04 0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.06 0.03 0.02 0.04 0.01 -0.05 0.11 0.08 -0.05 -0.10 -0.05 -0.02 0.00 -0.03 0.03 -0.01 0.15 -0.01 -0.20 -0.15 0.07 -0.05 0.29 -0.06 0.05 -0.07 0.06 0.07 0.03 -0.00 -0.01 -0.02 -0.00 -0.00 -0.13 0.04 0.03 0.07 -0.01 0.01 -0.03 0.00 0.05 0.01 -0.01 -0.07 -0.10 0.03 -0.00 -0.02 -0.00 0.06 0.03 -0.11 -0.24 0.03 -0.16 0.09 -0.29 0.14 0.26 0.18 -0.08 0.14 0.09 -0.04 0.03 -0.45 0.12 0.05 0.11 -0.03 0.14 0.10 -0.06 -0.18 -0.20 0.08 0.02 -0.10 -0.03 -0.07 -0.00 0.01 -0.04 -0.01 0.00 0.07 0.01 0.04 0.19 0.03 0.02 0.20 0.01 0.02 0.08 0.09 -0.05 -0.06 -0.06 0.02 -0.03 0.00 -0.02 -0.10 -0.00 0.02 -0.24 0.02 0.06 0.11 0.11 -0.04 -0.27 0.12 0.08 -0.18 -0.03 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.24 -0.06 -0.01 -0.16 -0.04 -0.16 -0.05 -0.08 -0.11 -0.02 -0.02 0.01 0.06 0.04 -0.02 0.12 -0.12 -0.02 0.01 -0.01 -0.03 -0.03 -0.13 -0.04 -0.07 -0.05 0.10 -0.13 -0.11 0.06 -0.07 -0.08 0.04 -0.42 -0.20 -0.10 -0.17 -0.00 -0.17 -0.11 -0.09 0.04 0.12 0.09 -0.04 0.15 -0.20 -0.05 0.04 -0.08 -0.01 0.08 -0.10 -0.01 -0.01 -0.02 0.00 -0.03 0.01 -0.01 0.02 0.11 0.02 0.07 -0.12 -0.07 -0.09 -0.01 0.08 0.09 -0.19 0.02 0.01 -0.19 0.08 0.04 -0.05 0.00 0.21 0.04 -0.03 0.01 0.23 -0.08 0.03 -0.00 -0.01 -0.05 0.02 -0.07 0.01 0.05 0.05 0.04 -0.01 0.01 0.02 0.07 0.00 0.03 -0.18 0.07 -0.10 0.02 -0.05 -0.04 0.16 -0.05 -0.13 0.07 0.02 0.18 -0.18 -0.02 0.06 -0.35 -0.04 0.02 0.01 -0.02 -0.25 -0.01 0.02 -0.17 -0.01 0.04 0.08 -0.04 0.04 -0.01 0.27 -0.05 -0.15 -0.11 0.05 0.01 0.19 -0.11 -0.07 -0.14 -0.02 -0.25 0.10 0.04 -0.24 0.10 0.02 0.01 0.02 0.05 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 -0.08 0.01 0.04 0.02 0.10 0.04 0.11 0.03 -0.00 0.34 -0.01 0.02 -0.12 -0.01 -0.07 -0.01 0.05 -0.05 -0.07 -0.10 -0.03 -0.13 -0.01 -0.02 -0.06 -0.01 -0.01 -0.02 0.06 -0.02 -0.00 -0.12 -0.06 -0.02 -0.03 0.09 0.01 0.00 0.01 -0.01 -0.04 0.02 0.02 0.01 -0.00 0.00 0.48 0.38 -0.12 -0.21 -0.19 -0.26 -0.16 -0.13 -0.16 0.04 0.02 -0.09 -0.01 0.06 -0.08 0.12 -0.07 0.05 -0.21 -0.19 0.08 0.09 0.02 0.01 -0.04 0.02 0.01 0.00 0.03 0.02 0.03 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 0.05 0.06 -0.00 0.04 -0.07 0.02 0.01 0.04 0.06 0.08 -0.14 -0.01 0.02 -0.07 -0.09 -0.03 0.17 -0.00 0.04 -0.10 0.02 -0.03 -0.11 0.07 -0.00 0.10 0.03 -0.03 -0.00 -0.07 -0.00 0.01 0.05 -0.04 -0.09 0.02 0.03 -0.13 0.04 -0.04 0.27 -0.11 -0.04 0.04 -0.05 -0.09 0.07 -0.01 -0.04 0.02 0.00 -0.00 -0.25 0.05 0.15 -0.07 0.07 0.05 -0.09 0.11 -0.06 0.09 -0.04 -0.04 0.06 0.00 -0.05 -0.34 0.07 0.13 -0.60 0.16 0.04 0.01 -0.00 -0.11 0.04 -0.05 -0.00 -0.11 -0.01 -0.11 0.04 0.01 -0.12 0.04 0.01 0.01 -0.00 -0.00 0.05 0.01 0.00 -0.05 -0.02 -0.01 -0.01 0.01 0.05 0.15 0.05 0.15 0.24 0.04 -0.00 0.08 0.09 -0.11 0.02 -0.03 0.05 -0.04 -0.19 -0.01 -0.02 -0.03 0.02 -0.08 -0.07 0.10 -0.11 -0.02 -0.17 0.01 -0.11 0.02 -0.05 0.05 -0.07 -0.10 0.06 -0.05 -0.05 -0.16 0.00 -0.03 0.12 -0.02 -0.13 0.03 0.06 -0.02 0.03 0.00 0.09 -0.01 0.08 0.29 0.20 0.08 -0.11 0.02 0.07 0.04 0.14 -0.22 0.03 0.08 -0.12 -0.10 0.26 -0.15 -0.07 0.35 -0.16 0.25 0.18 0.04 -0.17 -0.04 -0.09 -0.04 0.08 0.01 0.01 0.02 -0.00 0.01 0.02 0.00 -0.01 0.00 0.00 -0.04 -0.00 0.00 0.03 -0.00 0.00 -0.01 0.02 -0.02 0.15 -0.16 0.25 -0.19 0.00 -0.06 -0.07 -0.02 0.02 -0.03 -0.01 -0.03 -0.01 0.06 -0.16 -0.00 0.03 -0.01 0.08 0.03 -0.08 -0.13 0.13 -0.19 0.15 -0.19 -0.16 0.01 -0.01 0.06 0.08 -0.02 0.03 0.05 0.07 0.01 -0.14 0.20 0.21 0.10 0.00 0.11 0.03 -0.03 -0.01 -0.09 0.06 -0.11 -0.23 -0.10 -0.12 0.10 0.01 -0.06 -0.09 -0.11 -0.23 0.01 -0.18 -0.21 0.03 -0.11 0.09 0.05 -0.12 0.08 -0.18 0.08 0.29 0.10 -0.10 -0.20 0.03 -0.03 -0.01 0.03 -0.03 -0.01 0.03 -0.03 -0.00 -0.02 -0.02 -0.06 0.04 -0.00 -0.02 -0.04 -0.00 0.01 0.03 -0.08 -0.03 -0.02 -0.05 -0.02 -0.07 0.04 -0.00 0.06 -0.07 0.05 0.11 -0.01 0.16 -0.04 0.08 -0.04 0.19 0.11 0.04 -0.24 0.13 0.32 0.00 0.06 0.03 0.03 -0.01 -0.08 0.24 -0.08 -0.22 -0.19 -0.08 -0.02 -0.10 0.03 -0.10 -0.03 0.02 0.08 0.09 -0.03 0.02 -0.05 0.04 0.01 -0.04 0.12 -0.03 -0.09 0.04 -0.02 -0.24 0.15 0.32 0.02 -0.05 0.01 0.04 -0.04 -0.04 0.28 -0.23 -0.17 0.05 -0.20 -0.10 -0.14 0.01 0.05 0.11 -0.02 -0.00 -0.04 0.03 0.00 -0.06 0.04 0.01 -0.05 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.10 -0.09 0.05 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.06 -0.02 -0.08 -0.08 0.03 0.01 -0.04 0.02 0.00 -0.02 0.01 0.06 0.04 -0.04 0.08 0.07 -0.02 0.00 0.02 -0.01 -0.00 0.03 -0.01 0.00 -0.03 0.01 -0.11 -0.11 0.03 0.06 0.08 -0.03 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.04 0.03 -0.01 0.01 -0.10 0.04 0.37 0.31 -0.14 0.37 0.33 -0.13 -0.01 0.10 -0.03 0.00 0.03 -0.01 0.14 0.08 -0.04 0.41 0.38 -0.16 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 -0.04 -0.01 -0.01 0.06 0.02 -0.00 -0.07 0.15 0.02 0.03 0.02 0.06 -0.13 -0.13 0.01 -0.15 0.08 0.03 -0.08 0.19 0.00 0.09 -0.03 0.01 0.15 -0.10 0.13 -0.03 -0.05 0.09 0.01 -0.05 -0.06 0.00 0.00 0.07 0.17 0.07 -0.04 -0.02 0.06 -0.08 0.10 -0.08 0.03 0.04 -0.02 -0.09 -0.07 0.05 -0.02 0.09 -0.09 -0.02 0.04 -0.18 -0.07 -0.22 -0.30 -0.10 0.09 -0.23 0.21 -0.21 -0.12 0.03 -0.17 -0.09 0.10 0.13 0.30 -0.12 -0.00 0.08 -0.09 -0.05 -0.20 0.03 -0.21 -0.08 0.02 0.09 -0.07 -0.01 0.10 -0.08 -0.02 0.09 -0.08 -0.01 0.01 0.01 0.01 0.02 0.01 0.00 0.03 0.03 -0.00 0.03 -0.17 -0.03 -0.01 -0.00 -0.08 0.02 0.00 -0.00 0.09 -0.11 0.04 0.00 0.28 -0.09 -0.04 0.08 -0.03 -0.02 -0.20 0.01 0.01 -0.05 0.02 -0.02 0.06 0.07 -0.02 -0.02 -0.09 -0.07 0.05 -0.03 -0.01 0.13 -0.00 -0.05 -0.13 0.03 0.01 0.09 0.09 0.06 -0.07 0.03 -0.05 0.05 0.01 -0.00 0.07 0.00 0.04 0.05 0.03 0.04 -0.58 0.15 -0.09 -0.12 0.08 -0.10 -0.14 -0.02 -0.09 0.37 -0.11 0.03 -0.05 0.04 -0.20 0.04 0.05 -0.04 -0.16 0.08 -0.01 -0.08 -0.01 -0.11 0.06 0.02 -0.12 0.07 0.01 -0.03 -0.01 -0.04 -0.05 -0.01 -0.01 0.05 0.03 0.00 -0.03 -0.07 -0.01 0.01 0.04 -0.08 0.13 0.04 -0.00 -0.03 -0.05 0.00 -0.11 -0.01 0.05 0.02 0.06 -0.03 0.05 0.06 0.17 -0.03 -0.02 -0.05 -0.08 -0.01 0.07 -0.06 -0.04 -0.05 0.08 0.04 0.12 -0.03 -0.05 -0.16 0.20 0.03 0.01 -0.04 0.03 0.08 -0.02 -0.09 0.04 0.01 0.00 0.00 0.01 0.01 0.06 0.21 -0.01 0.08 0.13 0.02 0.05 0.27 0.21 -0.05 0.07 0.05 -0.08 -0.04 -0.00 0.05 -0.16 -0.07 -0.09 0.37 0.49 -0.16 0.26 0.16 -0.05 0.04 -0.10 -0.02 -0.05 0.01 0.01 -0.04 0.01 -0.00 0.01 0.01 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 0.04 -0.00 0.05 0.04 -0.01 -0.06 -0.05 -0.03 -0.04 0.01 0.02 0.04 -0.00 -0.02 0.10 0.08 -0.04 -0.00 -0.03 -0.08 0.02 0.03 0.02 -0.07 -0.05 0.03 -0.03 -0.03 0.02 -0.00 -0.02 -0.07 0.02 0.05 0.08 -0.09 -0.02 -0.00 -0.04 -0.02 0.01 -0.08 -0.07 0.02 0.02 -0.02 -0.00 -0.09 -0.09 -0.00 0.01 -0.20 0.03 -0.03 -0.12 0.02 0.21 0.19 -0.07 -0.01 -0.02 0.02 0.07 0.02 -0.04 0.11 -0.10 0.09 0.53 0.48 -0.20 0.28 0.25 -0.12 0.01 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.00 -0.03 -0.02 0.00 -0.01 0.01 -0.03 0.01 -0.04 0.01 -0.01 0.00 0.01 -0.00 0.08 -0.03 0.00 0.01 -0.00 0.00 -0.02 -0.01 0.02 -0.09 0.04 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.02 0.02 -0.10 0.06 -0.03 0.05 -0.02 -0.01 0.02 0.03 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.06 -0.06 -0.01 -0.01 -0.08 -0.02 -0.10 0.57 -0.17 0.02 0.01 0.01 -0.01 -0.00 -0.03 0.02 -0.02 -0.01 -0.05 0.73 -0.20 -0.00 0.07 -0.00 0.03 0.01 0.01 0.03 -0.06 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.05 -0.13 -0.04 0.09 -0.02 0.15 -0.16 0.20 -0.09 0.08 -0.09 0.06 -0.00 0.09 -0.02 0.03 0.09 -0.03 -0.00 -0.01 0.04 -0.01 -0.04 -0.00 0.01 -0.07 -0.06 0.03 0.02 0.13 -0.01 0.01 0.04 -0.02 -0.06 -0.04 0.04 0.02 -0.00 0.04 -0.13 -0.14 -0.07 0.01 -0.03 -0.05 0.06 0.01 -0.37 0.40 -0.00 -0.03 0.32 0.08 -0.01 0.11 -0.03 0.00 0.00 -0.05 -0.05 -0.08 0.19 -0.06 0.04 0.01 -0.10 0.29 -0.13 0.32 -0.04 -0.11 0.05 0.11 -0.11 -0.03 -0.00 -0.00 -0.07 0.05 0.02 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.06 -0.02 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.17 0.05 0.00 -0.01 0.00 -0.01 0.06 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.94 -0.26 -0.01 0.05 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.20 -0.18 -0.02 0.38 0.20 0.01 -0.02 0.01 -0.04 -0.07 -0.16 0.01 0.11 -0.01 -0.01 0.03 0.10 -0.02 0.04 0.01 -0.01 -0.02 -0.01 0.06 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.01 0.01 -0.03 -0.05 0.03 0.09 -0.04 -0.07 -0.09 0.07 0.02 -0.00 -0.03 0.02 0.04 -0.01 -0.02 0.01 -0.11 0.06 0.01 0.05 -0.15 -0.05 -0.10 -0.16 -0.04 0.02 0.01 0.03 -0.01 -0.00 0.03 -0.13 -0.11 0.01 -0.13 0.01 0.04 -0.13 0.20 -0.14 0.09 0.18 -0.04 0.09 0.07 -0.03 -0.25 0.52 0.09 0.12 0.02 -0.03 0.12 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.06 0.03 -0.00 0.01 -0.01 -0.04 0.06 0.22 0.00 -0.01 -0.15 0.00 -0.01 -0.01 0.03 0.04 0.01 -0.01 0.00 0.02 0.00 0.01 0.02 0.00 -0.01 -0.05 0.02 0.01 -0.05 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.05 -0.01 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.61 0.07 -0.11 -0.52 0.08 -0.31 0.01 0.02 0.02 -0.05 -0.09 -0.04 -0.19 -0.14 -0.00 -0.04 0.00 -0.00 0.05 -0.04 0.00 0.21 0.04 -0.02 0.10 0.12 0.03 0.01 -0.03 -0.00 -0.02 0.01 0.00 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.00 0.02 0.02 -0.00 -0.02 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.03 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.02 -0.11 -0.09 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 -0.00 0.00 0.00 0.04 0.01 -0.01 -0.05 -0.02 -0.02 0.00 0.00 0.01 -0.23 -0.20 0.08 0.57 0.49 -0.20 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.22 -0.20 0.08 0.29 0.26 -0.10 -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 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.02 0.01 0.02 0.01 0.02 -0.00 -0.02 -0.02 0.01 -0.00 0.01 0.00 0.01 -0.11 0.03 0.04 0.03 -0.01 0.03 0.03 -0.01 -0.00 -0.01 0.01 -0.02 0.09 -0.04 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.04 -0.04 0.01 -0.00 0.00 0.00 -0.05 -0.00 0.00 0.04 0.02 0.03 -0.10 0.63 -0.20 -0.20 -0.16 0.08 -0.15 -0.12 0.06 -0.02 0.08 -0.02 0.04 -0.53 0.15 0.02 0.03 -0.01 0.21 0.18 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.03 0.01 0.02 0.02 0.01 -0.02 0.01 -0.04 -0.05 0.02 0.00 -0.00 -0.01 -0.01 0.06 -0.02 0.07 0.06 -0.02 0.06 0.05 -0.02 -0.00 0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.08 -0.07 0.03 0.01 -0.01 -0.00 -0.06 -0.02 0.02 0.07 0.05 0.03 0.05 -0.36 0.10 -0.38 -0.31 0.14 -0.27 -0.23 0.10 0.01 -0.05 0.02 -0.05 0.28 -0.09 0.01 0.04 -0.01 0.41 0.35 -0.15 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 0.06 -0.02 -0.04 -0.04 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.09 -0.07 0.03 0.05 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 0.01 -0.45 -0.37 0.17 0.16 0.14 -0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 0.45 0.39 -0.16 -0.31 -0.26 0.11 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.12 -0.04 -0.01 -0.17 -0.03 0.00 0.03 0.00 0.09 -0.09 -0.11 0.00 0.13 0.15 0.02 0.21 -0.01 0.01 0.01 0.03 -0.02 -0.04 -0.05 -0.20 -0.05 0.04 0.11 0.05 -0.02 0.19 0.00 -0.09 -0.16 -0.10 0.05 0.19 -0.07 -0.07 -0.20 0.08 0.01 0.01 0.00 -0.01 -0.06 -0.09 0.09 -0.04 -0.04 0.09 0.01 0.03 -0.23 -0.04 -0.09 -0.22 -0.01 0.04 0.00 0.18 0.16 0.12 0.17 -0.07 0.05 -0.30 0.07 0.08 0.31 0.03 -0.07 -0.26 -0.14 0.02 -0.13 -0.10 0.06 -0.13 0.01 -0.06 -0.01 -0.02 0.04 0.02 -0.03 0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.07 0.02 0.00 0.05 0.01 0.16 0.05 0.04 0.01 -0.06 -0.06 -0.01 -0.12 0.00 0.00 -0.04 0.01 -0.01 0.03 0.04 0.13 0.03 -0.03 -0.08 0.11 0.00 0.28 0.02 -0.11 -0.26 0.06 -0.03 -0.12 0.04 0.04 0.12 -0.05 -0.01 -0.01 0.00 -0.05 -0.11 -0.12 0.12 -0.06 -0.02 0.00 0.00 0.03 0.04 0.02 0.06 0.04 0.01 -0.03 -0.02 -0.13 -0.00 0.05 0.35 -0.22 0.01 -0.44 -0.07 -0.06 -0.20 -0.04 0.05 0.17 -0.17 0.09 -0.28 -0.13 0.09 -0.15 -0.04 0.09 0.01 0.03 -0.00 -0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.35 -0.32 -0.06 -0.12 0.01 0.00 -0.01 -0.00 -0.05 -0.04 -0.04 -0.00 0.02 0.11 0.01 -0.07 -0.03 0.03 0.01 -0.01 0.01 0.03 0.05 0.15 0.04 -0.02 -0.12 -0.02 -0.00 -0.07 -0.00 0.02 0.06 0.04 -0.02 -0.10 0.00 0.02 0.09 -0.08 -0.01 -0.00 -0.00 0.02 0.04 0.02 -0.02 0.01 -0.26 0.34 0.06 0.00 -0.12 -0.02 -0.04 -0.17 -0.02 -0.01 -0.09 -0.14 -0.01 -0.04 -0.08 0.06 -0.01 0.11 -0.08 -0.06 -0.17 -0.12 0.05 0.14 0.06 -0.02 0.10 0.02 -0.02 0.02 -0.25 0.38 0.06 0.08 0.16 0.03 0.09 0.15 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.05 0.14 0.03 -0.04 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.08 0.08 -0.04 -0.06 0.07 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.07 -0.15 0.17 -0.16 0.07 -0.01 0.01 0.00 0.05 -0.06 0.01 0.03 -0.09 -0.00 0.00 -0.00 0.01 -0.26 0.33 0.06 -0.21 0.19 -0.15 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.33 0.17 -0.52 0.19 -0.08 0.34 -0.01 0.02 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.01 0.04 -0.04 -0.00 0.00 0.09 -0.09 -0.02 0.07 0.04 0.01 -0.00 0.00 0.00 0.11 0.11 -0.00 -0.20 -0.12 -0.00 -0.20 -0.03 -0.09 -0.03 -0.03 0.01 -0.13 -0.11 -0.31 -0.17 0.04 0.24 0.01 0.01 0.01 0.02 0.00 -0.01 0.06 -0.00 -0.04 0.13 0.04 0.09 0.33 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.09 0.06 0.01 -0.04 0.18 0.06 0.11 -0.00 -0.00 -0.21 0.09 0.24 -0.06 -0.03 0.03 -0.04 -0.05 0.01 0.14 0.01 -0.02 0.41 0.03 -0.02 0.02 -0.01 0.01 -0.00 0.01 -0.00 -0.14 0.26 0.04 0.10 0.02 -0.02 0.11 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.02 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.04 -0.04 -0.00 0.08 0.06 0.01 0.08 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.01 0.04 -0.06 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.05 -0.03 -0.08 -0.00 0.03 0.10 0.20 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.00 -0.05 -0.02 -0.03 -0.03 0.01 -0.43 -0.15 -0.22 0.03 -0.00 -0.01 0.01 0.02 0.00 -0.56 -0.18 -0.40 -0.26 0.04 0.24 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.05 -0.10 -0.01 -0.04 -0.00 0.01 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.04 -0.01 0.00 -0.03 0.00 -0.00 0.02 0.00 0.00 0.01 0.01 0.02 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.07 -0.01 0.05 -0.08 -0.06 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.05 -0.07 -0.02 -0.01 0.04 0.06 0.00 -0.00 0.00 -0.04 -0.17 0.00 0.02 0.10 0.01 0.00 0.00 -0.00 -0.38 0.53 0.17 0.11 -0.13 -0.02 -0.01 -0.00 -0.01 -0.05 0.00 0.02 0.38 -0.31 0.31 0.00 0.12 0.29 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.02 -0.05 -0.00 -0.01 -0.01 0.07 0.03 0.07 -0.07 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.03 0.02 0.07 0.07 0.00 -0.01 -0.04 -0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.12 -0.00 0.03 -0.10 0.01 -0.48 -0.14 -0.25 -0.05 0.06 0.03 0.01 -0.01 0.01 -0.13 -0.01 0.02 0.69 -0.01 -0.32 0.03 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.06 -0.11 0.01 -0.04 0.09 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 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 -0.02 0.13 0.00 -0.06 0.00 -0.01 0.06 -0.00 -0.09 -0.03 -0.05 0.02 -0.02 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.12 -0.00 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 0.06 -0.28 -0.26 0.59 -0.08 0.27 -0.55 -0.26 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.02 0.03 0.01 -0.02 0.02 -0.01 0.02 -0.06 0.01 -0.01 -0.01 -0.03 -0.03 -0.07 -0.00 0.00 0.00 0.02 0.01 0.01 -0.02 0.04 0.05 0.00 0.02 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.02 0.05 0.01 -0.04 -0.08 0.02 0.02 0.02 -0.03 0.58 -0.01 0.06 -0.51 0.01 0.10 0.02 0.06 -0.17 0.23 0.14 -0.06 0.06 0.00 -0.02 -0.01 -0.01 -0.10 0.00 0.05 0.18 -0.13 0.21 -0.00 -0.11 -0.29 0.05 -0.10 -0.05 -0.11 0.10 0.01 -0.05 -0.03 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.09 0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.02 0.02 -0.01 0.01 -0.00 -0.03 -0.01 0.04 0.01 0.00 -0.03 0.03 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.11 -0.11 -0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.03 0.04 -0.01 -0.09 -0.02 -0.04 -0.09 -0.00 0.03 0.11 -0.09 0.11 -0.00 -0.07 -0.17 -0.31 0.60 0.11 0.41 -0.15 -0.13 0.41 -0.16 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.00 -0.01 -0.01 0.01 -0.04 0.02 -0.05 -0.05 0.02 -0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.01 0.09 -0.11 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 0.06 -0.07 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.03 -0.00 -0.02 0.04 0.06 -0.03 -0.03 0.00 -0.13 0.57 -0.02 -0.02 -0.12 -0.00 0.05 0.01 0.03 -0.07 0.11 0.07 0.12 -0.12 0.06 -0.05 -0.01 -0.02 -0.07 -0.00 0.03 -0.32 0.25 -0.30 -0.00 0.18 0.44 -0.07 0.14 0.02 0.09 -0.01 -0.04 0.10 -0.05 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 -0.01 -0.00 -0.02 -0.06 0.02 -0.01 0.02 0.00 0.02 -0.02 -0.00 0.01 0.15 -0.12 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.03 0.01 -0.05 0.04 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.04 0.03 -0.04 -0.01 -0.00 0.00 -0.00 -0.06 0.05 -0.01 -0.14 0.51 -0.03 -0.04 -0.01 -0.02 -0.20 0.34 0.16 -0.35 0.29 -0.31 0.07 0.02 0.03 0.04 0.00 -0.01 0.03 0.02 0.10 0.02 -0.16 -0.35 -0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.03 0.04 0.02 -0.02 -0.06 0.01 0.09 0.05 -0.01 -0.06 0.01 0.09 -0.01 0.01 -0.06 -0.13 -0.01 0.02 -0.00 -0.01 -0.03 -0.02 0.03 0.02 0.04 -0.04 0.03 0.06 -0.00 -0.04 0.03 0.00 0.00 0.04 -0.01 -0.04 0.02 -0.02 0.02 -0.01 -0.01 -0.04 -0.01 -0.02 -0.00 0.06 0.09 -0.04 -0.03 0.13 0.02 -0.42 -0.15 -0.29 0.04 -0.04 -0.02 0.09 -0.05 0.07 0.67 0.17 0.33 -0.02 0.01 0.03 -0.03 0.02 -0.04 -0.00 0.02 0.04 -0.03 0.05 0.01 0.04 -0.02 -0.01 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.11 0.15 0.05 -0.01 -0.03 0.01 0.01 -0.00 0.03 -0.04 -0.00 0.01 0.02 -0.04 -0.13 0.09 -0.00 -0.05 -0.05 -0.01 -0.02 -0.07 0.09 0.04 0.12 -0.12 0.09 -0.04 -0.01 -0.02 0.03 -0.00 -0.02 -0.02 0.02 0.09 0.08 -0.06 0.08 -0.01 -0.06 -0.16 0.00 0.01 -0.00 0.08 -0.20 -0.02 -0.12 0.58 -0.03 0.30 0.11 0.19 0.11 -0.15 -0.07 0.06 -0.03 0.01 -0.34 -0.10 -0.20 0.14 -0.00 -0.07 -0.11 0.08 -0.11 -0.01 0.01 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 0.06 -0.08 -0.02 0.00 -0.02 0.01 -0.00 0.01 -0.07 -0.05 0.13 0.44 -0.02 0.03 0.04 0.20 -0.03 -0.20 -0.21 -0.09 -0.20 0.03 -0.04 -0.01 -0.06 0.06 -0.04 -0.20 -0.08 -0.19 0.24 -0.02 -0.16 -0.01 0.10 0.35 -0.03 0.02 -0.04 0.00 0.03 0.08 -0.00 -0.01 0.00 -0.01 0.32 -0.01 0.04 -0.32 0.02 -0.10 -0.02 -0.15 -0.06 0.09 0.04 0.03 -0.02 0.05 0.13 -0.01 0.00 -0.04 -0.01 -0.03 0.05 -0.03 0.04 0.00 0.00 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.00 0.02 0.02 -0.00 -0.04 0.05 0.00 0.01 0.17 0.00 -0.17 -0.09 -0.01 0.15 0.06 0.07 0.03 -0.08 0.00 0.02 -0.00 0.00 0.05 0.01 0.01 -0.01 0.02 0.00 0.05 -0.04 0.02 -0.05 -0.00 0.02 -0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.02 -0.01 0.04 0.00 -0.02 -0.05 0.01 0.02 0.00 -0.08 -0.44 0.10 -0.05 -0.32 -0.12 -0.43 -0.15 -0.30 -0.00 -0.05 -0.01 -0.13 0.08 -0.11 0.13 0.06 0.14 -0.37 -0.00 0.13 -0.06 0.05 -0.04 -0.00 -0.01 -0.02 0.02 -0.03 -0.01 -0.04 0.02 0.02 -0.04 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.00 -0.02 0.06 0.01 0.02 -0.02 0.01 0.07 -0.14 0.01 -0.13 -0.07 -0.01 0.08 0.02 0.01 -0.02 0.06 -0.02 0.04 0.00 -0.01 0.03 0.01 0.03 -0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.04 0.00 0.03 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.01 0.03 0.00 -0.03 0.51 -0.01 -0.04 0.69 -0.00 -0.20 -0.06 -0.12 0.03 -0.00 -0.01 0.13 -0.09 0.11 -0.02 0.01 0.05 -0.25 0.00 0.10 0.04 -0.03 0.02 -0.00 -0.00 -0.02 0.04 -0.07 -0.01 -0.03 0.00 0.02 -0.04 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 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.06 0.02 0.03 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.00 -0.02 -0.05 -0.00 -0.00 0.00 -0.03 0.22 -0.02 0.06 -0.02 0.05 -0.00 -0.00 0.00 0.25 -0.36 -0.16 -0.41 0.32 -0.39 0.01 0.00 0.01 -0.01 0.00 0.01 0.20 -0.15 0.19 0.03 0.14 0.41 0.00 -0.00 -0.00 -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 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.06 0.02 0.03 -0.06 -0.04 -0.11 0.00 -0.00 0.00 0.18 0.04 0.05 -0.14 -0.00 0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.17 -0.01 0.03 0.19 0.03 0.02 -0.01 -0.05 -0.16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.08 -0.05 0.06 -0.04 0.08 0.12 0.09 0.24 -0.01 0.01 0.00 0.00 -0.00 0.00 0.35 0.14 0.37 -0.53 0.05 0.40 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.05 0.01 -0.08 0.01 -0.03 -0.03 -0.01 -0.00 0.01 0.00 0.01 0.02 -0.01 0.08 -0.00 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.03 -0.04 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.02 -0.01 0.03 0.00 -0.00 0.00 0.52 0.12 -0.31 0.45 -0.00 0.51 -0.04 -0.02 -0.03 0.06 -0.10 -0.07 0.06 -0.07 0.01 -0.04 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.12 -0.28 -0.01 0.04 -0.00 -0.02 0.03 -0.01 -0.03 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 -0.08 0.10 0.02 0.04 -0.02 -0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.04 0.02 0.14 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.03 0.03 -0.02 0.02 -0.06 -0.07 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.06 0.04 -0.02 0.07 -0.00 0.00 0.00 -0.47 0.17 0.21 -0.25 -0.11 -0.32 0.04 0.02 0.03 0.17 -0.27 -0.15 0.13 -0.15 0.02 0.04 0.01 0.02 0.02 0.00 -0.00 0.05 -0.07 -0.02 0.02 -0.22 -0.48 0.00 -0.02 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 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 0.07 -0.07 -0.01 -0.04 0.00 0.02 -0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.15 0.64 0.04 -0.43 0.23 -0.01 -0.50 0.22 0.11 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 -0.06 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 -0.05 0.72 -0.52 0.04 0.09 0.45 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 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 -0.03 -0.05 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.22 -0.02 0.16 0.58 -0.33 0.21 0.46 0.47 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.04 0.00 0.18 0.01 -0.05 -0.00 0.00 -0.00 -0.04 0.03 0.12 -0.08 -0.04 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.14 -0.05 -0.12 -0.10 0.01 0.08 0.13 0.03 0.04 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 0.02 -0.04 0.06 0.06 0.06 0.46 0.13 0.23 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.49 0.13 0.25 0.45 -0.00 -0.18 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.05 -0.02 -0.01 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 0.02 -0.05 -0.08 0.02 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.09 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.08 0.06 -0.05 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 -0.12 0.11 -0.06 0.10 0.07 -0.00 0.00 0.00 -0.04 0.07 0.01 0.02 -0.04 -0.01 -0.01 -0.00 -0.01 -0.13 0.14 -0.05 -0.38 0.31 -0.34 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.34 0.23 -0.40 -0.09 -0.05 -0.38 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.03 0.02 0.02 -0.10 -0.33 0.00 0.00 0.00 -0.15 0.04 0.19 0.09 0.08 0.23 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.07 -0.22 0.18 -0.06 -0.27 -0.06 0.11 0.41 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 -0.00 -0.39 -0.06 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.23 -0.00 -0.08 -0.42 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.07 -0.13 -0.01 0.03 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.13 -0.28 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.17 0.19 0.05 -0.00 0.15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.02 -0.21 0.04 0.09 0.32 0.00 0.00 -0.00 0.11 -0.17 -0.02 -0.04 0.09 -0.01 -0.00 -0.00 -0.01 0.26 -0.31 0.00 -0.14 0.16 -0.03 0.00 0.00 0.00 0.01 -0.00 -0.00 0.21 -0.23 0.03 0.01 -0.21 -0.47 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 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 0.02 -0.00 -0.26 -0.04 -0.01 0.00 0.00 0.01 0.29 0.02 -0.07 0.34 0.08 0.12 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.28 -0.06 -0.10 -0.30 -0.02 0.04 0.14 0.03 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.02 -0.04 -0.02 -0.35 -0.14 -0.31 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.25 0.09 0.24 0.24 -0.05 -0.24 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 0.11 -0.12 0.02 -0.03 0.03 -0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.17 -0.18 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.21 0.26 0.03 -0.21 0.18 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.19 -0.17 0.13 -0.07 0.06 -0.06 0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.21 -0.34 -0.22 0.34 -0.27 0.33 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.13 0.06 -0.22 -0.07 0.10 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 0.03 0.00 0.32 -0.45 -0.07 0.01 -0.02 -0.01 0.02 -0.08 -0.01 -0.41 0.60 0.11 0.06 -0.04 -0.05 0.01 -0.04 -0.03 0.02 0.01 0.02 0.01 0.02 0.03 -0.03 0.04 0.02 -0.02 0.02 -0.00 -0.03 -0.01 -0.03 0.00 -0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.04 -0.00 0.00 -0.07 0.02 0.05 -0.03 0.25 -0.05 -0.02 -0.05 0.03 0.04 -0.06 -0.01 0.03 -0.02 0.04 0.04 0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.00 -0.02 -0.06 0.05 0.01 0.06 -0.08 0.01 0.06 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.38 -0.11 0.00 0.16 0.26 0.58 0.11 0.41 -0.49 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.27 0.05 0.58 0.55 0.06 -0.53 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.35 0.07 0.68 -0.47 -0.06 0.42 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.18 0.29 0.61 -0.13 -0.46 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 0.00 -0.00 0.00 -0.08 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.88 0.26 -0.00 0.06 0.10 0.25 0.04 0.17 -0.21 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.05 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.23 0.58 0.76 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.10 0.10 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.06 -0.06 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.06 0.03 -0.09 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 -0.18 -0.20 -0.64 0.66 -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 -0.03 0.01 -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 -0.01 0.03 0.03 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.34 -0.08 0.77 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.14 -0.31 -0.36 0.14 -0.14 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.50 0.15 0.73 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.19 -0.13 -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 -0.02 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.05 -0.05 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.22 -0.05 0.48 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.23 0.52 0.59 -0.14 0.14 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.24 0.07 0.35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.05 0.39 0.27 0.76 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.00 -0.00 -0.00 -0.55 0.16 0.81 -0.02 -0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 17 8 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 1 298.150 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 17 17 8 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 34.96885 34.96885 15.99491 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 294.03267 5256.33509 7207.60610 9538.31693 0.99741 -0.07155 -0.0075 0.07171 0.99717 0.02272 0.00586 -0.02319 0.99971 asymmetric 1 0.01648 0.01202 0.00908 0.34335 0.25039 0.18921 607330.9 33.80 36.40 51.34 100.66 116.99 135.65 155.14 188.99 243.31 250.20 267.24 291.71 382.55 424.29 433.49 481.73 518.95 573.45 591.55 613.91 645.95 685.17 727.44 762.77 827.01 838.12 900.01 929.58 978.06 1049.31 1052.25 1073.82 1145.71 1188.04 1198.73 1259.48 1270.65 1297.91 1333.43 1369.29 1404.22 1406.25 1456.12 1497.47 1503.15 1510.50 1532.66 1583.63 1605.59 1637.11 1681.07 1686.40 1728.57 1741.25 1752.91 1793.27 1837.03 1855.84 1871.49 1892.88 1943.14 1974.32 2025.41 2080.12 2096.68 2104.94 2115.27 2144.80 2158.24 2169.27 2284.55 2323.39 2332.64 2347.32 2402.07 4348.28 4374.90 4422.44 4452.26 4508.43 4527.37 4544.91 4573.53 4594.14 4596.33 4617.66 4626.33 0.231320 0.248777 0.249721 0.183206 -1645.832784 -1645.815327 -1645.814383 -1645.880898 156.110 64.572 139.993 0.000 0.000 0.000 0.889 2.981 42.933 0.889 2.981 34.246 154.333 58.610 62.815 1 0.593 1.985 6.315 2 0.593 1.985 6.167 3 0.594 1.982 5.486 4 0.598 1.968 4.154 5 0.600 1.962 3.859 6 0.603 1.953 3.569 7 0.606 1.943 3.308 8 0.612 1.922 2.926 9 0.625 1.881 2.445 10 0.627 1.875 2.393 11 0.632 1.859 2.270 12 0.639 1.836 2.108 13 0.672 1.736 1.623 14 0.689 1.683 1.446 15 0.693 1.671 1.410 16 0.716 1.606 1.237 17 0.735 1.553 1.119 18 0.765 1.473 0.968 19 0.775 1.446 0.923 20 0.788 1.412 0.870 21 0.808 1.363 0.799 22 0.833 1.303 0.720 23 0.861 1.238 0.644 24 0.885 1.183 0.587 25 0.931 1.086 0.495 26 0.939 1.069 0.481 0.538434e-84 -84.268867 -194.036238 0.135177e+23 22.130904 50.958289 0.399270e-99 -99.398733 -228.874041 1 0.881609e+01 0.945276 2.176579 2 0.818532e+01 0.913036 2.102343 3 0.580065e+01 0.763477 1.757970 4 0.294798e+01 0.469524 1.081119 5 0.253226e+01 0.403508 0.929112 6 0.217902e+01 0.338261 0.778874 7 0.190035e+01 0.278834 0.642039 8 0.155150e+01 0.190751 0.439221 9 0.119206e+01 0.076298 0.175683 10 0.115737e+01 0.063474 0.146154 11 0.107917e+01 0.033089 0.076190 12 0.982422e+00 -0.007702 -0.017735 13 0.728367e+00 -0.137650 -0.316951 14 0.646730e+00 -0.189277 -0.435827 15 0.630739e+00 -0.200150 -0.460863 16 0.556382e+00 -0.254627 -0.586300 17 0.507935e+00 -0.294192 -0.677401 18 0.447664e+00 -0.349048 -0.803713 19 0.429940e+00 -0.366593 -0.844111 20 0.409399e+00 -0.387853 -0.893065 21 0.382294e+00 -0.417603 -0.961566 22 0.352338e+00 -0.453041 -1.043166 23 0.323446e+00 -0.490198 -1.128722 24 0.301621e+00 -0.520539 -1.198584 25 0.266482e+00 -0.574332 -1.322449 26 0.260930e+00 -0.583476 -1.343504 0.100239e+08 7.001038 16.120486 1 0.933026e+01 0.969894 2.233263 2 0.870058e+01 0.939548 2.163390 3 0.632216e+01 0.800865 1.844061 4 0.349008e+01 0.542835 1.249924 5 0.308115e+01 0.488713 1.125303 6 0.273565e+01 0.437060 1.006368 7 0.246503e+01 0.391822 0.902203 8 0.213008e+01 0.328395 0.756157 9 0.179267e+01 0.253501 0.583709 10 0.176076e+01 0.245700 0.565746 11 0.168937e+01 0.227725 0.524356 12 0.160234e+01 0.204755 0.471465 13 0.138347e+01 0.140970 0.324594 14 0.131747e+01 0.119741 0.275714 15 0.130488e+01 0.115571 0.266111 16 0.124804e+01 0.096228 0.221573 17 0.121274e+01 0.083768 0.192882 18 0.117112e+01 0.068602 0.157961 19 0.115943e+01 0.064245 0.147929 20 0.114623e+01 0.059270 0.136474 21 0.112940e+01 0.052849 0.121689 22 0.111167e+01 0.045976 0.105865 23 0.109550e+01 0.039611 0.091209 24 0.108393e+01 0.035002 0.080594 25 0.106658e+01 0.027993 0.064457 26 0.106399e+01 0.026937 0.062026 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.680485e+07 6.832819 15.733146 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641043 3.853E-9 2.944E-6 0.2313201 0.2487773 -1645.815327 -1645.8143829 -1645.8808983 1.227436,2.647745,-3.8751809,-3.8534649,-1.3095136,10.8312428 C01 [X(C14H12Cl2N2O1)] 1.0651871 -0.0564274 0.4103514 -0.3232605 -0.1597996 -0.3099084 -0.1390622 -0.2059596 -0.2394413 -0.3338636 -0.2755407 -0.7240848 -1.1714835 -0.0815619 -0.0291525 -0.0534672 -0.09687 -0.0247154 -0.0091212 -0.0182905 -0.1284045 -2.0735464 1.1143867 0.0767061 0.0280565 -0.6391736 -0.0016039 0.156199 -0.0525286 -0.3562931 1.0805409 -0.7873234 -0.0315964 0.2886794 -0.7504955 0.0335768 -0.152598 0.0314777 -0.2080673 -0.4649596 0.0477247 -0.0910593 0.0339635 -0.470245 0.0005581 -0.0962402 0.0308973 -0.6373703 -0.079399 -0.1856911 0.0405426 0.0327332 -0.0260207 -0.0156652 0.1099173 -0.1235621 0.2302952 0.5142681 0.3345717 -0.1074708 0.1581695 0.6303791 -0.0464379 -0.1132527 0.0454267 0.0629722 -0.0033243 -0.0875643 -0.0986021 -0.0195694 -0.1620596 -0.0856024 -0.0636901 -0.0916407 -0.2491465 0.0652537 -0.2969816 -0.0320363 -0.124696 0.171427 -0.1289977 0.0671157 -0.3281214 -0.2580833 0.438395 0.2662444 0.491579 0.1192016 0.1639599 0.4048031 0.3937937 0.4294904 0.973897 0.0419064 0.0583814 0.0195947 0.0538409 -0.0988245 0.0532774 0.0879457 0.0814172 0.0445611 -0.0039711 -0.1281505 0.0461834 -0.0796987 0.063527 0.0629353 0.0964755 0.0403709 0.192354 0.0497375 0.0736994 0.1738021 -0.1044506 0.1764013 -0.0134425 -0.0586126 0.3280031 0.350928 -0.5502556 -0.0918219 -0.2107251 -0.0825298 -0.1461253 -0.069141 -0.1776668 -0.081841 -0.2444227 -0.4234593 0.0265944 0.1074405 -0.020095 -0.1071607 0.0204 0.0684374 0.0295607 -0.0925224 1.6467871 0.0964342 0.0075253 0.0947218 0.034734 0.1033684 0.0627615 0.0983457 0.2235943 -0.2177223 0.1010059 -0.0670357 0.0044448 -0.1135622 0.1008281 -0.1551203 0.2833035 -0.1268793 0.1761427 -0.2163957 0.0703771 -0.1056593 0.1712021 0.1114497 0.2405161 -0.1817122 0.3044175 0.6244133 -0.3815526 -0.0101081 -0.6310721 1.0176165 0.0303976 -0.0128009 0.0284005 0.4024112 0.0877426 0.0243759 -0.0324755 0.0103626 -0.0345563 -0.0077334 -0.0957731 0.0055568 -0.0373293 0.0159117 0.0296323 0.0506038 0.0179008 -0.0060669 0.0063324 0.0647248 0.0590125 0.0250655 0.0487306 0.0111297 0.0593802 0.0091714 0.1495593 -0.0472987 0.0511038 -0.050743 0.0364015 0.1060442 0.0285508 -0.076518 0.0384773 0.1420394 0.0200616 -0.0866753 0.0029663 -0.0309757 0.0991312 0.0531022 0.0087081 0.0628834 -0.0291664 -0.088439 0.0254582 -0.1235439 0.0365837 0.0916455 0.0127843 0.0318291 0.0164165 0.1721418 -0.0358787 0.0261861 -0.0397556 0.0862076 0.0680313 -0.0289298 -0.0537521 -0.0210721 0.1608009 -0.0495456 -0.0542673 -0.0571776 0.0657882 0.133777 0.0730331 0.0092058 0.0622895 0.0055635 -0.1011455 0.0160158 -0.1140887 0.0457788 0.0382499 0.1409593 -0.0378934 0.1169742 -0.0199511 0.0143069 -0.0565682 0.0434137 0.0867334 -0.1439517 0.0201237 0.013616 -0.0131233 0.0104441 0.0004798 0.0147856 -0.0032569 0.1162426 0.0559867 -0.0401105 -0.0950892 0.1196713 -0.0784293 -0.0627576 -0.020451 -0.1402943 -0.0916539 0.0726374 -0.0268511 0.0763292 0.1265379 -0.0851289 0.0550709 0.0052651 0.1444539 -0.0989986 324.4448827|-33.7190996|255.9840029|17.3123714|32.1652193|259.4685857 0.000001130 0.000000607 -0.000002646 0.000001865 0.000002502 0.000005059 0.000011149 -0.000004654 -0.000001505 -0.000008892 -0.000002588 0.000001132 -0.000001392 0.000001287 -0.000001636 0.000000672 -0.000000635 -0.000000745 0.000001243 -0.000001919 -0.000003056 -0.000002767 -0.000002622 -0.000000098 0.000001227 0.000000917 -0.000002808 0.000000421 0.000005426 0.000009620 0.000001773 0.000001002 0.000003004 -0.000000189 0.000001091 -0.000002244 0.000000542 -0.000003235 -0.000001160 0.000004592 0.000001726 0.000000811 -0.000001764 0.000000113 0.000003703 -0.000006021 0.000000411 0.000001514 0.000002538 0.000000072 -0.000000623 0.000000511 -0.000001078 -0.000004404 -0.000005879 0.000007910 0.000000915 0.000000613 0.000000849 -0.000001074 -0.000000139 -0.000002009 -0.000002060 -0.000002220 -0.000001367 0.000001787 0.000003158 0.000001386 -0.000003036 -0.000001590 -0.000001214 -0.000000789 0.000000737 0.000002632 0.000002754 -0.000001267 -0.000000162 0.000003163 0.000002363 0.000001388 -0.000003006 0.000000384 -0.000000456 -0.000002176 -0.000000619 -0.000002022 -0.000001073 -0.000001731 -0.000003519 -0.000000180 -0.000000448 -0.000001839 0.000000855 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF26/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF26 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7679311312 31 31 31 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 -0.0346113971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410964 0.000000 4.750013 8.072588 0.000000 3.899412 6.708110 1.399058 0.000000 5.312605 6.184436 6.138024 5.586343 0.000000 3.411702 6.921548 2.659729 2.472291 3.780306 0.000000 3.092749 6.041264 2.227752 1.280184 4.429258 1.519378 0.000000 2.743075 4.552336 3.599930 2.339074 4.224705 2.621334 1.490134 0.000000 3.579519 6.468600 4.132120 3.744296 2.418798 1.509258 2.551923 2.941931 0.000000 1.761648 4.005611 4.608588 3.412735 4.560966 3.322601 2.532049 1.398498 3.340830 0.000000 4.026809 4.016492 4.308392 3.023224 4.345421 3.624707 2.500991 1.398738 3.760834 2.393239 0.000000 3.455056 6.756287 5.174155 4.813958 2.792798 2.544446 3.604820 3.805573 1.393929 3.700905 4.760281 0.000000 4.585618 6.179331 4.803158 4.304299 1.336384 2.524823 3.184850 3.254564 1.399669 3.853575 3.544402 2.384765 0.000000 2.705708 2.718443 5.905009 4.626318 4.974742 4.608386 3.814863 2.440845 4.354734 1.390276 2.788016 4.565143 4.581218 0.000000 4.538573 2.729038 5.668019 4.339458 4.773613 4.831825 3.790693 2.435495 4.687563 2.777999 1.390581 5.469978 4.318686 2.428451 0.000000 3.996515 1.761522 6.326838 4.976469 5.050652 5.209711 4.280047 2.790863 4.912922 2.385270 2.391319 5.361666 4.758440 1.390017 1.390022 0.000000 4.377681 6.751626 6.466607 6.018726 2.401803 3.809656 4.763191 4.677109 2.405035 4.437650 5.397148 1.392854 2.716331 4.956196 5.841823 5.620551 0.000000 5.198040 6.454484 6.830328 6.298342 1.341303 4.250675 5.055051 4.812870 2.742953 4.788381 5.178860 2.394652 2.288736 5.123788 5.494667 5.447979 1.390848 0.000000 5.840441 8.894624 1.434254 2.314454 7.470914 4.091861 3.468300 4.651044 5.553010 5.667333 5.162089 6.603307 6.138326 6.882769 6.464566 7.204745 7.896167 8.227860 0.000000 3.182599 7.511164 2.790700 2.857927 4.566584 1.094090 2.136161 3.256753 2.153654 3.649132 4.455477 2.651227 3.423893 4.993667 5.616692 5.814517 4.036775 4.780673 4.166307 0.000000 4.483019 7.719082 2.400373 2.659890 4.073616 1.094587 2.114965 3.380718 2.142697 4.301633 4.129650 3.277586 2.788080 5.559077 5.423372 6.004914 4.443538 4.719436 3.761182 1.745309 0.000000 4.883979 4.871686 4.051825 2.928038 4.551966 3.761396 2.685539 2.142342 4.050815 3.374883 1.083196 5.243394 3.663583 3.871186 2.142969 3.374560 5.917123 5.580900 4.775450 4.693797 3.978021 0.000000 3.135064 7.261567 5.174870 4.928732 3.876890 2.767889 3.827667 4.171245 2.153555 3.892948 5.324738 1.084096 3.378242 4.851423 6.075520 5.849788 2.155967 3.384759 6.566101 2.425457 3.563193 5.861198 0.000000 5.112464 6.273929 4.470686 3.978324 2.061249 2.723226 3.073788 3.218573 2.154548 4.147800 3.187670 3.376033 1.086913 4.879097 4.079474 4.822560 3.802892 3.258245 5.682207 3.774286 2.697227 3.000195 4.288387 0.000000 2.834936 2.863750 6.732886 5.504635 5.595777 5.345683 4.684283 3.418591 5.006752 2.153612 3.869423 4.937781 5.339702 1.081469 3.409804 2.157708 5.203264 5.507649 7.714693 5.576275 6.362104 4.952607 5.089067 5.774625 0.000000 5.620736 2.874525 6.369411 5.081866 5.266735 5.686070 4.654030 3.415343 5.510865 3.860300 2.153942 6.357717 4.931024 3.407936 1.082303 2.154181 6.627514 6.098689 7.054492 6.545266 6.152880 2.476370 7.040452 4.539816 4.303153 0.000000 4.779055 7.253661 7.334616 6.908575 3.371258 4.701197 5.662105 5.538634 3.396541 5.092850 6.321101 2.161584 3.799400 5.498775 6.667165 6.270963 1.083743 2.151158 8.762080 4.747496 5.371898 6.916107 2.502378 4.885567 5.545976 7.472195 0.000000 6.073347 6.750579 7.902435 7.340563 2.067325 5.335365 6.097768 5.742179 3.828390 5.631628 5.984502 3.386863 3.258015 5.765665 6.115018 5.990740 2.155876 1.085810 9.291831 5.854905 5.778299 6.395784 4.295652 4.122466 6.047563 6.616228 2.488339 0.000000 6.558115 9.903646 2.018903 3.227884 7.975283 4.543594 4.238710 5.549489 6.013738 6.544832 6.114404 7.013431 6.643983 7.815572 7.451561 8.190612 8.325056 8.702407 1.090632 4.494137 4.038096 5.690526 6.916939 6.211169 8.624298 8.042477 9.163481 9.770623 0.000000 6.408276 8.787440 2.089673 2.593649 7.573935 4.563376 3.779521 4.784742 5.918101 5.943681 4.993913 7.096684 6.271692 7.046510 6.251529 7.156919 8.309115 8.470121 1.093864 4.862918 4.160064 4.421893 7.204089 5.647584 7.959017 6.689739 9.242654 9.500182 1.788331 0.000000 5.678541 8.855402 2.088934 2.594196 8.074906 4.589852 3.790962 4.807993 6.057989 5.640113 5.403596 6.992473 6.755119 6.809650 6.609675 7.214317 8.313914 8.745369 1.093746 4.516006 4.481806 5.172206 6.842172 6.384839 7.557336 7.247146 9.118354 9.813434 1.788194 1.792794 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433459 0.2503940 0.1892096 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= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.62D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06410433846 -1646.06410434 1 1.640793158843e+03 -7.125510930802e+03 2.213921251542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT905.100S Mon Nov 22 22:51:12 2021 GINC-BELVIS3 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641043 RMSD=5.165e-09 Dipole=1.065186,-0.0564267,0.4103511 Quadrupole=1.227434,2.647749,-3.875183,-3.853468,-1.3095132,10.8312381 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1706757658 0.0930394295 2.5509253992 0 -4.4135122053 -1.2094141433 -0.0117626321 0 3.639995004 -1.7541832464 -0.1163235514 0 2.2548670922 -1.9376731255 -0.0447952699 0 -0.0935667863 2.7115077268 -2.0640039052 0 2.2844029802 0.5340181658 -0.0905527903 0 1.6157294479 -0.8286563377 -0.023446906 0 0.1317782306 -0.9579366351 0.017469807 0 1.3599380114 1.6776045041 -0.4303106533 0 -0.629150095 -0.5226322456 1.1071002535 0 -0.551731679 -1.4957005693 -1.078017438 0 1.0750101627 2.700699074 0.4725357398 0 0.7487464651 1.7446437137 -1.6876987287 0 -2.017503588 -0.5951873455 1.1159791407 0 -1.9393147149 -1.5841251386 -1.1006087789 0 -2.6541716065 -1.1223769991 -0.0015509017 0 0.2009629007 3.7179883731 0.0967617175 0 -0.362083215 3.6787881808 -1.1744193065 0 4.2912170347 -3.0311780979 -0.1640607545 0 2.7932787818 0.7192010469 0.8601237733 0 3.0762365078 0.4630225797 -0.8429353235 0 0.0191530951 -1.8371734472 -1.9328863316 0 1.5270146709 2.699623724 1.457905984 0 0.9514648205 0.9717796986 -2.4245619599 0 -2.5827120264 -0.257165115 1.9737990442 0 -2.4519344631 -1.9965469669 -1.9599746551 0 -0.0427976677 4.5255774867 0.7771142994 0 -1.0517667763 4.4531846663 -1.4963349978 0 5.3577336085 -2.8099656979 -0.219609954 0 3.9807005928 -3.5922332842 -1.0502524621 0 4.0774623549 -3.6086989674 0.7398525623 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF26/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF26 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7679311312 31 31 31 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 -0.0346113971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410964 0.000000 4.750013 8.072588 0.000000 3.899412 6.708110 1.399058 0.000000 5.312605 6.184436 6.138024 5.586343 0.000000 3.411702 6.921548 2.659729 2.472291 3.780306 0.000000 3.092749 6.041264 2.227752 1.280184 4.429258 1.519378 0.000000 2.743075 4.552336 3.599930 2.339074 4.224705 2.621334 1.490134 0.000000 3.579519 6.468600 4.132120 3.744296 2.418798 1.509258 2.551923 2.941931 0.000000 1.761648 4.005611 4.608588 3.412735 4.560966 3.322601 2.532049 1.398498 3.340830 0.000000 4.026809 4.016492 4.308392 3.023224 4.345421 3.624707 2.500991 1.398738 3.760834 2.393239 0.000000 3.455056 6.756287 5.174155 4.813958 2.792798 2.544446 3.604820 3.805573 1.393929 3.700905 4.760281 0.000000 4.585618 6.179331 4.803158 4.304299 1.336384 2.524823 3.184850 3.254564 1.399669 3.853575 3.544402 2.384765 0.000000 2.705708 2.718443 5.905009 4.626318 4.974742 4.608386 3.814863 2.440845 4.354734 1.390276 2.788016 4.565143 4.581218 0.000000 4.538573 2.729038 5.668019 4.339458 4.773613 4.831825 3.790693 2.435495 4.687563 2.777999 1.390581 5.469978 4.318686 2.428451 0.000000 3.996515 1.761522 6.326838 4.976469 5.050652 5.209711 4.280047 2.790863 4.912922 2.385270 2.391319 5.361666 4.758440 1.390017 1.390022 0.000000 4.377681 6.751626 6.466607 6.018726 2.401803 3.809656 4.763191 4.677109 2.405035 4.437650 5.397148 1.392854 2.716331 4.956196 5.841823 5.620551 0.000000 5.198040 6.454484 6.830328 6.298342 1.341303 4.250675 5.055051 4.812870 2.742953 4.788381 5.178860 2.394652 2.288736 5.123788 5.494667 5.447979 1.390848 0.000000 5.840441 8.894624 1.434254 2.314454 7.470914 4.091861 3.468300 4.651044 5.553010 5.667333 5.162089 6.603307 6.138326 6.882769 6.464566 7.204745 7.896167 8.227860 0.000000 3.182599 7.511164 2.790700 2.857927 4.566584 1.094090 2.136161 3.256753 2.153654 3.649132 4.455477 2.651227 3.423893 4.993667 5.616692 5.814517 4.036775 4.780673 4.166307 0.000000 4.483019 7.719082 2.400373 2.659890 4.073616 1.094587 2.114965 3.380718 2.142697 4.301633 4.129650 3.277586 2.788080 5.559077 5.423372 6.004914 4.443538 4.719436 3.761182 1.745309 0.000000 4.883979 4.871686 4.051825 2.928038 4.551966 3.761396 2.685539 2.142342 4.050815 3.374883 1.083196 5.243394 3.663583 3.871186 2.142969 3.374560 5.917123 5.580900 4.775450 4.693797 3.978021 0.000000 3.135064 7.261567 5.174870 4.928732 3.876890 2.767889 3.827667 4.171245 2.153555 3.892948 5.324738 1.084096 3.378242 4.851423 6.075520 5.849788 2.155967 3.384759 6.566101 2.425457 3.563193 5.861198 0.000000 5.112464 6.273929 4.470686 3.978324 2.061249 2.723226 3.073788 3.218573 2.154548 4.147800 3.187670 3.376033 1.086913 4.879097 4.079474 4.822560 3.802892 3.258245 5.682207 3.774286 2.697227 3.000195 4.288387 0.000000 2.834936 2.863750 6.732886 5.504635 5.595777 5.345683 4.684283 3.418591 5.006752 2.153612 3.869423 4.937781 5.339702 1.081469 3.409804 2.157708 5.203264 5.507649 7.714693 5.576275 6.362104 4.952607 5.089067 5.774625 0.000000 5.620736 2.874525 6.369411 5.081866 5.266735 5.686070 4.654030 3.415343 5.510865 3.860300 2.153942 6.357717 4.931024 3.407936 1.082303 2.154181 6.627514 6.098689 7.054492 6.545266 6.152880 2.476370 7.040452 4.539816 4.303153 0.000000 4.779055 7.253661 7.334616 6.908575 3.371258 4.701197 5.662105 5.538634 3.396541 5.092850 6.321101 2.161584 3.799400 5.498775 6.667165 6.270963 1.083743 2.151158 8.762080 4.747496 5.371898 6.916107 2.502378 4.885567 5.545976 7.472195 0.000000 6.073347 6.750579 7.902435 7.340563 2.067325 5.335365 6.097768 5.742179 3.828390 5.631628 5.984502 3.386863 3.258015 5.765665 6.115018 5.990740 2.155876 1.085810 9.291831 5.854905 5.778299 6.395784 4.295652 4.122466 6.047563 6.616228 2.488339 0.000000 6.558115 9.903646 2.018903 3.227884 7.975283 4.543594 4.238710 5.549489 6.013738 6.544832 6.114404 7.013431 6.643983 7.815572 7.451561 8.190612 8.325056 8.702407 1.090632 4.494137 4.038096 5.690526 6.916939 6.211169 8.624298 8.042477 9.163481 9.770623 0.000000 6.408276 8.787440 2.089673 2.593649 7.573935 4.563376 3.779521 4.784742 5.918101 5.943681 4.993913 7.096684 6.271692 7.046510 6.251529 7.156919 8.309115 8.470121 1.093864 4.862918 4.160064 4.421893 7.204089 5.647584 7.959017 6.689739 9.242654 9.500182 1.788331 0.000000 5.678541 8.855402 2.088934 2.594196 8.074906 4.589852 3.790962 4.807993 6.057989 5.640113 5.403596 6.992473 6.755119 6.809650 6.609675 7.214317 8.313914 8.745369 1.093746 4.516006 4.481806 5.172206 6.842172 6.384839 7.557336 7.247146 9.118354 9.813434 1.788194 1.792794 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433459 0.2503940 0.1892096 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= 506 RedAO= T EigKep= 1.10D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.62D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06410433846 -1646.06410434 1 1.640793158843e+03 -7.125510930802e+03 2.213921251542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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 4.8363 256.36 0.0144 0.000 72 77 -0.14547 73 77 0.17943 74 77 -0.17868 74 78 0.12546 75 77 -0.23494 76 77 0.36733 76 78 0.41970 -1645.88637273 2 Singlet-A 4.9127 252.38 0.0167 0.000 73 77 0.30553 73 79 0.31179 74 77 0.31688 74 79 0.30974 75 77 -0.22974 76 77 -0.16597 3 Singlet-A 4.9640 249.77 0.1024 0.000 72 77 0.17611 73 77 -0.11167 74 77 0.10899 75 77 -0.26231 76 77 0.45674 76 78 -0.36297 4 Singlet-A 4.9952 248.21 0.1337 0.000 73 77 0.16525 73 79 0.10003 74 77 0.14894 74 79 0.13825 75 77 0.53577 76 77 0.31924 5 Singlet-A 5.1908 238.85 0.0013 0.000 73 78 0.26028 73 79 -0.11401 73 80 0.31966 74 78 0.35625 74 79 -0.11026 74 80 0.31669 75 78 -0.21885 6 Singlet-A 5.2729 235.13 0.0456 0.000 72 77 -0.16466 73 77 -0.15930 74 77 0.31892 74 78 -0.10532 76 78 0.21544 76 79 0.48526 7 Singlet-A 5.2892 234.41 0.0075 0.000 73 78 0.10862 75 78 0.61005 75 79 0.21496 8 Singlet-A 5.3661 231.05 0.0412 0.000 71 80 -0.14438 72 77 -0.14019 73 77 -0.10305 73 78 -0.19708 74 77 0.26815 75 78 -0.21718 75 79 0.44150 76 79 -0.15770 9 Singlet-A 5.3954 229.80 0.0155 0.000 72 78 -0.14585 73 77 0.24711 74 77 -0.21603 75 79 0.31617 76 78 -0.14358 76 79 0.43576 10 Singlet-A 5.4102 229.17 0.0406 0.000 72 77 0.36663 72 78 0.17641 73 78 0.22873 74 78 -0.25219 74 80 0.11177 75 78 -0.13701 75 79 0.19440 76 78 0.26479 76 80 0.12987 PT23525S Mon Nov 22 23:07:43 2021 GINC-BELVIS3 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641043 RMSD=6.991e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1706757658 0.0930394295 2.5509253992 0 -4.4135122053 -1.2094141433 -0.0117626321 0 3.639995004 -1.7541832464 -0.1163235514 0 2.2548670922 -1.9376731255 -0.0447952699 0 -0.0935667863 2.7115077268 -2.0640039052 0 2.2844029802 0.5340181658 -0.0905527903 0 1.6157294479 -0.8286563377 -0.023446906 0 0.1317782306 -0.9579366351 0.017469807 0 1.3599380114 1.6776045041 -0.4303106533 0 -0.629150095 -0.5226322456 1.1071002535 0 -0.551731679 -1.4957005693 -1.078017438 0 1.0750101627 2.700699074 0.4725357398 0 0.7487464651 1.7446437137 -1.6876987287 0 -2.017503588 -0.5951873455 1.1159791407 0 -1.9393147149 -1.5841251386 -1.1006087789 0 -2.6541716065 -1.1223769991 -0.0015509017 0 0.2009629007 3.7179883731 0.0967617175 0 -0.362083215 3.6787881808 -1.1744193065 0 4.2912170347 -3.0311780979 -0.1640607545 0 2.7932787818 0.7192010469 0.8601237733 0 3.0762365078 0.4630225797 -0.8429353235 0 0.0191530951 -1.8371734472 -1.9328863316 0 1.5270146709 2.699623724 1.457905984 0 0.9514648205 0.9717796986 -2.4245619599 0 -2.5827120264 -0.257165115 1.9737990442 0 -2.4519344631 -1.9965469669 -1.9599746551 0 -0.0427976677 4.5255774867 0.7771142994 0 -1.0517667763 4.4531846663 -1.4963349978 0 5.3577336085 -2.8099656979 -0.219609954 0 3.9807005928 -3.5922332842 -1.0502524621 0 4.0774623549 -3.6086989674 0.7398525623 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF26/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF26 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1624.7679311312 31 31 31 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 -0.0346113971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410964 0.000000 4.750013 8.072588 0.000000 3.899412 6.708110 1.399058 0.000000 5.312605 6.184436 6.138024 5.586343 0.000000 3.411702 6.921548 2.659729 2.472291 3.780306 0.000000 3.092749 6.041264 2.227752 1.280184 4.429258 1.519378 0.000000 2.743075 4.552336 3.599930 2.339074 4.224705 2.621334 1.490134 0.000000 3.579519 6.468600 4.132120 3.744296 2.418798 1.509258 2.551923 2.941931 0.000000 1.761648 4.005611 4.608588 3.412735 4.560966 3.322601 2.532049 1.398498 3.340830 0.000000 4.026809 4.016492 4.308392 3.023224 4.345421 3.624707 2.500991 1.398738 3.760834 2.393239 0.000000 3.455056 6.756287 5.174155 4.813958 2.792798 2.544446 3.604820 3.805573 1.393929 3.700905 4.760281 0.000000 4.585618 6.179331 4.803158 4.304299 1.336384 2.524823 3.184850 3.254564 1.399669 3.853575 3.544402 2.384765 0.000000 2.705708 2.718443 5.905009 4.626318 4.974742 4.608386 3.814863 2.440845 4.354734 1.390276 2.788016 4.565143 4.581218 0.000000 4.538573 2.729038 5.668019 4.339458 4.773613 4.831825 3.790693 2.435495 4.687563 2.777999 1.390581 5.469978 4.318686 2.428451 0.000000 3.996515 1.761522 6.326838 4.976469 5.050652 5.209711 4.280047 2.790863 4.912922 2.385270 2.391319 5.361666 4.758440 1.390017 1.390022 0.000000 4.377681 6.751626 6.466607 6.018726 2.401803 3.809656 4.763191 4.677109 2.405035 4.437650 5.397148 1.392854 2.716331 4.956196 5.841823 5.620551 0.000000 5.198040 6.454484 6.830328 6.298342 1.341303 4.250675 5.055051 4.812870 2.742953 4.788381 5.178860 2.394652 2.288736 5.123788 5.494667 5.447979 1.390848 0.000000 5.840441 8.894624 1.434254 2.314454 7.470914 4.091861 3.468300 4.651044 5.553010 5.667333 5.162089 6.603307 6.138326 6.882769 6.464566 7.204745 7.896167 8.227860 0.000000 3.182599 7.511164 2.790700 2.857927 4.566584 1.094090 2.136161 3.256753 2.153654 3.649132 4.455477 2.651227 3.423893 4.993667 5.616692 5.814517 4.036775 4.780673 4.166307 0.000000 4.483019 7.719082 2.400373 2.659890 4.073616 1.094587 2.114965 3.380718 2.142697 4.301633 4.129650 3.277586 2.788080 5.559077 5.423372 6.004914 4.443538 4.719436 3.761182 1.745309 0.000000 4.883979 4.871686 4.051825 2.928038 4.551966 3.761396 2.685539 2.142342 4.050815 3.374883 1.083196 5.243394 3.663583 3.871186 2.142969 3.374560 5.917123 5.580900 4.775450 4.693797 3.978021 0.000000 3.135064 7.261567 5.174870 4.928732 3.876890 2.767889 3.827667 4.171245 2.153555 3.892948 5.324738 1.084096 3.378242 4.851423 6.075520 5.849788 2.155967 3.384759 6.566101 2.425457 3.563193 5.861198 0.000000 5.112464 6.273929 4.470686 3.978324 2.061249 2.723226 3.073788 3.218573 2.154548 4.147800 3.187670 3.376033 1.086913 4.879097 4.079474 4.822560 3.802892 3.258245 5.682207 3.774286 2.697227 3.000195 4.288387 0.000000 2.834936 2.863750 6.732886 5.504635 5.595777 5.345683 4.684283 3.418591 5.006752 2.153612 3.869423 4.937781 5.339702 1.081469 3.409804 2.157708 5.203264 5.507649 7.714693 5.576275 6.362104 4.952607 5.089067 5.774625 0.000000 5.620736 2.874525 6.369411 5.081866 5.266735 5.686070 4.654030 3.415343 5.510865 3.860300 2.153942 6.357717 4.931024 3.407936 1.082303 2.154181 6.627514 6.098689 7.054492 6.545266 6.152880 2.476370 7.040452 4.539816 4.303153 0.000000 4.779055 7.253661 7.334616 6.908575 3.371258 4.701197 5.662105 5.538634 3.396541 5.092850 6.321101 2.161584 3.799400 5.498775 6.667165 6.270963 1.083743 2.151158 8.762080 4.747496 5.371898 6.916107 2.502378 4.885567 5.545976 7.472195 0.000000 6.073347 6.750579 7.902435 7.340563 2.067325 5.335365 6.097768 5.742179 3.828390 5.631628 5.984502 3.386863 3.258015 5.765665 6.115018 5.990740 2.155876 1.085810 9.291831 5.854905 5.778299 6.395784 4.295652 4.122466 6.047563 6.616228 2.488339 0.000000 6.558115 9.903646 2.018903 3.227884 7.975283 4.543594 4.238710 5.549489 6.013738 6.544832 6.114404 7.013431 6.643983 7.815572 7.451561 8.190612 8.325056 8.702407 1.090632 4.494137 4.038096 5.690526 6.916939 6.211169 8.624298 8.042477 9.163481 9.770623 0.000000 6.408276 8.787440 2.089673 2.593649 7.573935 4.563376 3.779521 4.784742 5.918101 5.943681 4.993913 7.096684 6.271692 7.046510 6.251529 7.156919 8.309115 8.470121 1.093864 4.862918 4.160064 4.421893 7.204089 5.647584 7.959017 6.689739 9.242654 9.500182 1.788331 0.000000 5.678541 8.855402 2.088934 2.594196 8.074906 4.589852 3.790962 4.807993 6.057989 5.640113 5.403596 6.992473 6.755119 6.809650 6.609675 7.214317 8.313914 8.745369 1.093746 4.516006 4.481806 5.172206 6.842172 6.384839 7.557336 7.247146 9.118354 9.813434 1.788194 1.792794 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433459 0.2503940 0.1892096 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= 865 RedAO= T EigKep= 1.14D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 5.85D-07 NBFU= 862 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= 969 966 966 969 969 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06754660835 -1646.12361428374 -0.056067675385 -1646.12355520039 0.000059083345 -1646.12395979934 -0.000404598945 -1646.12399688465 -0.000037085315 -1646.12400003340 -0.000003148747 -1646.12400041400 -0.000000380603 -1646.12400045412 -0.000000040114 -1646.12400046169 -0.000000007575 -1646.12400046208 -0.000000000391 -1646.12400046228 -0.000000000193 -1646.12400046210 0.000000000171 -1646.12400046 12 1.640526145721e+03 -7.125612732821e+03 2.214230170560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT24185.700S Mon Nov 22 23:24:36 2021 GINC-BELVIS3 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1240005 RMSD=5.927e-09 Dipole=1.0636151,-0.0398659,0.4004945 Quadrupole=1.2335556,2.4855753,-3.7191309,-3.57142,-1.3049949,10.514905 PG=C01 [X(C14H12Cl2N2O1)] 0 0.1706757658 0.0930394295 2.5509253992 0 -4.4135122053 -1.2094141433 -0.0117626321 0 3.639995004 -1.7541832464 -0.1163235514 0 2.2548670922 -1.9376731255 -0.0447952699 0 -0.0935667863 2.7115077268 -2.0640039052 0 2.2844029802 0.5340181658 -0.0905527903 0 1.6157294479 -0.8286563377 -0.023446906 0 0.1317782306 -0.9579366351 0.017469807 0 1.3599380114 1.6776045041 -0.4303106533 0 -0.629150095 -0.5226322456 1.1071002535 0 -0.551731679 -1.4957005693 -1.078017438 0 1.0750101627 2.700699074 0.4725357398 0 0.7487464651 1.7446437137 -1.6876987287 0 -2.017503588 -0.5951873455 1.1159791407 0 -1.9393147149 -1.5841251386 -1.1006087789 0 -2.6541716065 -1.1223769991 -0.0015509017 0 0.2009629007 3.7179883731 0.0967617175 0 -0.362083215 3.6787881808 -1.1744193065 0 4.2912170347 -3.0311780979 -0.1640607545 0 2.7932787818 0.7192010469 0.8601237733 0 3.0762365078 0.4630225797 -0.8429353235 0 0.0191530951 -1.8371734472 -1.9328863316 0 1.5270146709 2.699623724 1.457905984 0 0.9514648205 0.9717796986 -2.4245619599 0 -2.5827120264 -0.257165115 1.9737990442 0 -2.4519344631 -1.9965469669 -1.9599746551 0 -0.0427976677 4.5255774867 0.7771142994 0 -1.0517667763 4.4531846663 -1.4963349978 0 5.3577336085 -2.8099656979 -0.219609954 0 3.9807005928 -3.5922332842 -1.0502524621 0 4.0774623549 -3.6086989674 0.7398525623