Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF48 water EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568380/Gau-7265.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568380/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_trans CONF48 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.722 1.7328 1.7298 1.8133 1.7638 1.3368 1.4335 1.3324 1.259 1.3799 1.3057 1.3095 1.3467 1.517 1.0892 1.0913 1.5005 1.0884 1.0937 1.3903 1.3908 1.3858 1.0827 1.3853 1.083 1.3976 1.3937 1.3849 1.0812 1.3847 1.0812 1.0777 1.3819 1.3848 1.0826 1.3856 1.0809 1.385 1.0809 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 108.6757 121.6271 109.8118 128.0343 128.6094 102.1269 101.9088 112.5935 108.1932 109.4449 111.5166 108.0831 106.84 116.4893 110.2766 101.6644 111.0998 110.0194 106.467 133.2969 108.5221 118.1091 122.7494 118.5151 118.6826 120.9107 120.3945 118.6946 121.1643 119.8791 118.9562 118.7917 123.0023 117.894 119.2274 120.0535 120.7188 118.9961 120.192 120.81 110.5089 123.0357 126.451 119.078 119.1738 121.7193 121.2685 119.4326 119.2916 119.4921 119.489 121.0185 118.7738 120.31 120.9136 119.1979 119.8941 120.908 119.1148 119.7569 121.1283 115.621 121.4106 122.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 49.4027 -78.3972 168.9696 21.7214 -155.0343 -173.733 -1.4297 96.6314 -27.0741 -143.1407 -74.1633 162.1312 46.0646 1.5488 -179.1644 173.2241 -7.4891 7.2732 -176.2147 -133.2228 53.333 0.9094 -178.9636 -0.9054 179.8379 -0.0294 179.8415 -158.0639 24.6127 -36.2229 146.4537 80.9265 -96.397 34.4918 -148.1901 161.888 -20.7939 -80.4689 96.8493 177.1042 -2.7752 -0.2097 179.911 -177.2453 2.9935 0.1837 -179.5775 0.1382 179.919 -179.9804 -0.1996 -0.0862 -179.5913 179.6772 0.1721 6.5871 -175.3836 -179.6324 -1.6031 174.8126 -4.1991 1.3129 -177.6987 179.7751 -0.0371 -0.0043 -179.8164 -179.8009 0.0113 -0.2989 179.5132 178.8788 -0.5367 0.8514 -178.5641 -0.2916 179.7847 178.7213 -1.2024 -179.754 0.2299 -0.3422 179.6417 179.4788 -0.505 -0.5983 179.4179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2817.8311507466 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.81D-07 NBFU= 657 Berny optimization. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00432 0.00715 0.00854 0.01358 0.01637 0.01798 0.02047 0.02167 0.02216 0.02243 0.02256 0.02260 0.02270 0.02272 0.02283 0.02287 0.02288 0.02291 0.02297 0.02304 0.02320 0.02421 0.02488 0.02627 0.02665 0.02704 0.03267 0.04838 0.05236 0.05411 0.05960 0.06580 0.07275 0.10113 0.10303 0.12287 0.13398 0.15122 0.15781 0.15974 0.15997 0.15998 0.16003 0.16010 0.16013 0.16020 0.16061 0.19525 0.21921 0.22036 0.22398 0.22648 0.22999 0.23419 0.23614 0.23967 0.24309 0.24681 0.24758 0.24885 0.24994 0.25025 0.25148 0.25417 0.26550 0.27890 0.28215 0.29571 0.31241 0.32345 0.32752 0.33230 0.34460 0.34677 0.34855 0.34938 0.35623 0.35639 0.35705 0.35845 0.35865 0.35891 0.35922 0.36216 0.36286 0.37535 0.40743 0.43181 0.43316 0.43468 0.43551 0.46138 0.47320 0.47603 0.47649 0.48051 0.48219 0.48304 0.49218 0.49455 0.51760 0.53458 0.54853 0.60665 0.63866 0.78107 1.36165 -5.06645815e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.31623 3.34165 3.33251 3.48347 3.39215 2.57283 2.73484 2.53733 2.39796 2.63436 2.49601 2.50622 2.57543 2.88177 2.06152 2.06373 2.85288 2.05606 2.06807 2.64110 2.64177 2.63205 2.04777 2.63049 2.04840 2.65382 2.64971 2.62688 2.04565 2.62558 2.04547 2.03818 2.62444 2.62497 2.04667 2.62588 2.04350 2.62796 2.04502 2.03847 1.87693 2.12343 1.91375 2.23547 2.22592 1.78866 1.79077 1.97183 1.89361 1.88980 1.93428 1.89160 1.88012 2.04040 1.91258 1.76320 1.93316 1.92574 1.87610 2.31011 1.89730 2.07520 2.14473 2.06518 2.07277 2.11053 2.09840 2.07421 2.11433 2.09007 2.07852 2.09350 2.13088 2.05293 2.07497 2.10311 2.10506 2.07201 2.10405 2.10690 1.92591 2.14181 2.21543 2.08991 2.06475 2.12788 2.12016 2.07423 2.08879 2.08064 2.08067 2.12175 2.06761 2.10059 2.11492 2.07558 2.10024 2.10735 2.07555 2.08609 2.12155 2.00534 2.12492 2.15290 0.84730 -1.37007 2.93698 0.46115 -2.64265 -3.02041 -0.02247 1.41104 -0.74097 -2.77689 -1.55842 2.57276 0.53683 0.02601 -3.12419 3.01217 -0.13802 0.16137 -3.02112 -2.34877 0.91186 0.01232 -3.12252 -0.01703 3.13362 0.00250 3.13722 -2.82097 0.35252 -0.69163 2.48186 1.36799 -1.74170 0.63305 -2.54298 2.84030 -0.33574 -1.36763 1.73952 3.10975 -0.04312 0.00275 3.13306 -3.10883 0.05760 -0.00023 -3.11699 -0.00047 3.13120 -3.13093 0.00074 -0.00448 -3.12296 3.11244 -0.00605 0.11337 -3.06750 3.14116 -0.03971 3.05573 -0.08357 0.03053 -3.10876 3.11999 -0.00445 -0.01166 -3.13610 -3.11756 0.00688 0.00089 3.12532 3.12397 -0.00575 0.02111 -3.10861 -0.00336 3.13427 3.13591 -0.00964 -3.13129 0.00783 -0.00167 3.13745 3.12257 -0.01653 -0.01504 3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 -0.00023 -0.00019 0.00006 0.00045 0.00001 0.00001 0.00022 -0.00011 0.00005 0.00003 -0.00001 0.00009 -0.00014 0.00003 0.00004 -0.00005 -0.00006 -0.00005 -0.00008 0.00006 0.00002 0.00001 -0.00007 0.00001 0.00002 -0.00015 -0.00001 0.00001 0.00007 0.00002 -0.00000 0.00005 -0.00004 -0.00001 -0.00004 0.00003 0.00006 0.00001 -0.00000 -0.00044 0.00012 -0.00002 -0.00029 0.00009 0.00006 0.00006 0.00001 0.00004 -0.00011 -0.00002 0.00011 -0.00004 -0.00011 0.00003 0.00005 -0.00013 0.00016 0.00004 -0.00009 0.00004 0.00005 0.00008 -0.00009 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00021 0.00005 0.00016 0.00005 0.00001 -0.00006 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00004 0.00016 0.00006 -0.00022 -0.00001 -0.00008 0.00009 0.00004 0.00002 -0.00007 0.00015 -0.00006 -0.00009 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00008 -0.00004 0.00002 0.00002 0.00014 0.00038 0.00031 0.00114 0.00100 0.00130 -0.00003 0.00006 0.00006 0.00013 0.00163 0.00162 0.00170 -0.00002 -0.00013 -0.00141 -0.00153 -0.00136 -0.00121 0.00138 0.00142 0.00007 0.00009 0.00005 0.00017 -0.00008 -0.00010 -0.00224 -0.00236 -0.00220 -0.00231 -0.00218 -0.00230 -0.00077 -0.00063 -0.00094 -0.00080 -0.00088 -0.00074 0.00003 0.00014 -0.00011 0.00001 0.00001 -0.00010 0.00014 0.00003 0.00003 0.00005 -0.00008 -0.00006 -0.00010 -0.00018 0.00001 -0.00007 -0.00001 0.00011 -0.00005 0.00007 -0.00018 -0.00032 -0.00012 -0.00026 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00008 0.00010 0.00015 0.00007 0.00003 -0.00005 0.00008 0.00013 0.00022 0.00027 -0.00007 -0.00008 0.00002 -0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00014 0.00023 0.00017 -0.00006 -0.00050 -0.00000 -0.00001 -0.00022 0.00012 -0.00004 -0.00003 0.00002 -0.00010 0.00014 -0.00002 -0.00003 0.00007 0.00005 0.00004 0.00008 -0.00006 -0.00002 -0.00002 0.00008 -0.00001 -0.00002 0.00015 0.00000 -0.00002 -0.00007 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00037 -0.00012 0.00002 0.00030 -0.00014 -0.00005 -0.00006 0.00000 -0.00005 0.00010 0.00005 -0.00011 0.00001 0.00009 -0.00004 -0.00002 0.00011 -0.00012 -0.00005 0.00008 -0.00000 -0.00008 -0.00007 0.00010 -0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00019 -0.00002 -0.00016 -0.00005 -0.00001 0.00006 -0.00003 0.00002 0.00001 0.00005 -0.00000 -0.00005 -0.00014 -0.00007 0.00021 0.00001 0.00008 -0.00009 -0.00004 -0.00002 0.00006 -0.00014 0.00004 0.00010 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00007 0.00004 -0.00002 -0.00002 -0.00012 -0.00031 -0.00024 -0.00094 -0.00076 -0.00142 -0.00007 -0.00011 -0.00013 -0.00017 -0.00170 -0.00172 -0.00176 -0.00002 0.00018 0.00140 0.00160 0.00143 0.00123 -0.00142 -0.00149 0.00014 -0.00011 0.00009 -0.00012 -0.00015 0.00011 0.00228 0.00243 0.00225 0.00240 0.00223 0.00238 0.00097 0.00084 0.00109 0.00097 0.00103 0.00091 -0.00000 -0.00008 0.00012 0.00004 -0.00005 0.00007 -0.00017 -0.00005 -0.00002 -0.00003 0.00006 0.00005 0.00011 0.00018 -0.00001 0.00006 -0.00001 -0.00014 0.00006 -0.00007 0.00019 0.00033 0.00010 0.00025 -0.00005 -0.00004 -0.00003 -0.00002 -0.00000 -0.00001 -0.00007 -0.00007 -0.00015 -0.00007 -0.00002 0.00006 -0.00006 -0.00010 -0.00020 -0.00024 0.00008 0.00007 0.00000 -0.00001 -0.00004 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00007 0.00007 0.00020 0.00024 -0.00012 -0.00010 -0.00004 -0.00007 -0.00004 -0.00007 -0.00010 -0.00007 -0.00004 0.00005 -0.00001 0.00008 0.00007 0.00003 -0.00004 -0.00007 0.00020 -0.00003 0.00015 0.00005 -0.00022 0.00001 0.00004 0.00008 0.00006 0.00009 0.00004 0.00008 0.00020 0.00021 0.00015 0.00016 0.00015 0.00016 0.00002 0.00006 0.00001 0.00005 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 -0.00004 -0.00002 3.31623 3.34165 3.33249 3.48348 3.39209 2.57284 2.73484 2.53733 2.39798 2.63437 2.49601 2.50623 2.57543 2.88177 2.06153 2.06373 2.85289 2.05605 2.06806 2.64110 2.64177 2.63205 2.04777 2.63049 2.04840 2.65382 2.64971 2.62688 2.04565 2.62558 2.04547 2.03818 2.62445 2.62497 2.04667 2.62588 2.04350 2.62798 2.04502 2.03847 1.87687 2.12343 1.91374 2.23548 2.22587 1.78866 1.79077 1.97183 1.89361 1.88980 1.93430 1.89160 1.88009 2.04038 1.91257 1.76322 1.93315 1.92577 1.87609 2.31009 1.89734 2.07518 2.14474 2.06519 2.07276 2.11053 2.09840 2.07420 2.11433 2.09007 2.07852 2.09348 2.13090 2.05294 2.07497 2.10311 2.10506 2.07201 2.10404 2.10690 1.92592 2.14181 2.21542 2.08993 2.06474 2.12787 2.12017 2.07423 2.08879 2.08063 2.08068 2.12175 2.06761 2.10058 2.11493 2.07559 2.10024 2.10735 2.07556 2.08608 2.12154 2.00534 2.12492 2.15290 0.84732 -1.37000 2.93705 0.46135 -2.64241 -3.02053 -0.02257 1.41100 -0.74104 -2.77693 -1.55849 2.57266 0.53677 0.02597 -3.12413 3.01216 -0.13795 0.16143 -3.02109 -2.34881 0.91178 0.01252 -3.12255 -0.01688 3.13368 0.00227 3.13723 -2.82092 0.35260 -0.69157 2.48195 1.36804 -1.74163 0.63325 -2.54277 2.84045 -0.33558 -1.36748 1.73968 3.10977 -0.04307 0.00276 3.13310 -3.10887 0.05758 -0.00026 -3.11700 -0.00045 3.13122 -3.13095 0.00072 -0.00446 -3.12296 3.11244 -0.00606 0.11335 -3.06753 3.14117 -0.03971 3.05574 -0.08355 0.03052 -3.10878 3.11998 -0.00448 -0.01168 -3.13613 -3.11756 0.00689 0.00089 3.12535 3.12398 -0.00575 0.02113 -3.10860 -0.00335 3.13430 3.13593 -0.00961 -3.13128 0.00782 -0.00165 3.13745 3.12255 -0.01654 -0.01508 3.12902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001749 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.469077e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7549 1.7683 1.7635 1.8434 1.795 1.3615 1.4472 1.3427 1.2689 1.394 1.3208 1.3262 1.3629 1.525 1.0909 1.0921 1.5097 1.088 1.0944 1.3976 1.398 1.3928 1.0836 1.392 1.084 1.4043 1.4022 1.3901 1.0825 1.3894 1.0824 1.0786 1.3888 1.3891 1.0831 1.3896 1.0814 1.3907 1.0822 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.5401 121.6638 109.6499 128.0828 127.5356 102.4826 102.6035 112.9773 108.4958 108.2778 110.826 108.3804 107.7229 116.9064 109.5828 101.0237 110.7621 110.3365 107.4924 132.3593 108.7075 118.9005 122.8841 118.3264 118.7609 120.9243 120.2294 118.8433 121.1421 119.7524 119.0904 119.9488 122.0904 117.6244 118.8872 120.4994 120.6109 118.7172 120.553 120.7164 110.3466 122.7168 126.9345 119.7432 118.3015 121.9183 121.4764 118.8446 119.6789 119.2117 119.2138 121.5673 118.4652 120.3552 121.176 118.9222 120.3351 120.7423 118.9201 119.5239 121.5558 114.8977 121.7491 123.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 48.5468 -78.4992 168.2764 26.4221 -151.4125 -173.0567 -1.2874 80.8466 -42.4545 -159.1043 -89.2908 147.4081 30.7583 1.4902 -179.0028 172.5847 -7.9082 9.2456 -173.0973 -134.5748 52.2455 0.7059 -178.9075 -0.9756 179.5433 0.1431 179.7496 -161.6295 20.1981 -39.6276 142.1999 78.3803 -99.7921 36.2714 -145.7023 162.7373 -19.2364 -78.3593 99.667 178.1756 -2.4707 0.1574 179.5111 -178.1228 3.3005 -0.0134 -178.5901 -0.0267 179.4046 -179.3892 0.0421 -0.2565 -178.9326 178.3294 -0.3467 6.4955 -175.7551 179.9752 -2.2754 175.0802 -4.788 1.7495 -178.1187 178.7624 -0.2548 -0.6683 -179.6855 -178.6231 0.3941 0.0508 179.0679 178.9904 -0.3296 1.2098 -178.1102 -0.1928 179.5804 179.6743 -0.5525 -179.4099 0.4486 -0.0957 179.7627 178.9103 -0.9473 -0.8619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0549459492 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.521317 0.000000 5.363721 7.154064 0.000000 5.112840 7.062616 7.134133 0.000000 4.779397 8.346166 8.470117 3.944848 0.000000 2.918203 6.482410 5.889779 2.782465 2.719020 0.000000 5.822478 9.597714 8.963920 4.628236 1.336841 3.560881 0.000000 5.048235 9.123969 8.901553 5.940678 2.170920 3.933911 2.244792 0.000000 4.712202 7.677035 8.223968 2.666921 1.433479 2.384602 2.419051 3.561205 0.000000 4.848333 6.007854 5.997312 1.813340 5.349961 3.340151 6.134952 7.108933 4.181981 0.000000 3.906806 6.856734 6.800218 1.763826 2.455028 1.259038 3.318053 4.261965 1.517023 2.906480 0.000000 3.956307 4.509039 5.760259 2.822615 5.607831 3.427389 6.614581 7.148512 4.533996 1.500549 3.310882 0.000000 3.878982 3.985009 6.844277 3.200889 5.394946 3.696180 6.563472 6.922079 4.301121 2.538091 3.453482 1.390343 0.000000 3.901990 3.982559 4.759227 4.042181 6.577346 4.100638 7.555688 7.864107 5.669578 2.485687 4.335775 1.390817 2.392410 0.000000 2.693992 6.140727 4.513617 3.339379 4.047427 1.379912 4.744378 4.971220 3.724117 3.190571 2.378569 3.173143 3.842784 3.395253 0.000000 3.766800 2.698752 7.079282 4.556771 6.203270 4.541492 7.455125 7.445681 5.283988 3.807199 4.544265 2.415159 1.385791 2.769938 4.575924 0.000000 3.792133 2.698491 5.074180 5.187845 7.262988 4.879655 8.348612 8.335366 6.455774 3.773700 5.252021 2.418125 2.775197 1.385250 4.205211 2.410737 0.000000 4.227527 8.036247 8.419641 4.884401 1.332425 3.008420 2.184018 1.309542 2.486734 6.027535 3.211049 5.991342 5.668055 6.792512 4.200653 6.211221 7.259770 0.000000 1.721976 5.267803 3.972233 4.469398 4.897842 2.390608 5.718045 5.437911 4.699991 3.985744 3.489490 3.447439 3.973827 3.229859 1.397568 4.283963 3.600280 4.700446 0.000000 3.977566 7.044762 3.983440 3.538286 4.874101 2.437512 5.294834 5.870221 4.494954 3.204593 3.084526 3.635413 4.645991 3.710253 1.393675 5.519597 4.753392 5.241476 2.391232 0.000000 3.716068 1.732760 6.281364 5.382385 7.084677 5.059103 8.291702 8.131549 6.276828 4.275279 5.325889 2.776282 2.390111 2.386584 4.721235 1.384921 1.384655 6.984272 4.105649 5.552964 0.000000 2.682312 5.426673 2.691608 5.465066 6.216894 3.668118 6.938551 6.630604 6.021647 4.635783 4.723682 4.078733 4.823358 3.391671 2.427687 4.990681 3.614688 6.007103 1.381907 2.776904 4.441275 0.000000 4.488737 7.179775 2.699741 4.728678 6.197234 3.697460 6.589485 6.990376 5.861988 3.980062 4.430302 4.242481 5.398082 3.857341 2.421434 6.095874 4.774791 6.441639 2.766889 1.384765 5.818274 2.412914 0.000000 3.966017 6.428174 1.729840 5.557138 6.759109 4.160252 7.301851 7.312173 6.497344 4.617766 5.087486 4.424667 5.460545 3.693963 2.783837 5.849472 4.234375 6.755718 2.381802 2.388901 5.306782 1.385616 1.384962 0.000000 5.894992 9.956314 9.185581 5.731322 2.055547 4.131464 1.305666 1.346714 3.435097 7.091421 4.225780 7.408541 7.321239 8.217919 5.200440 8.052352 8.881656 2.063101 5.954861 5.840677 8.795140 7.123425 7.025081 7.584031 0.000000 5.753949 8.524660 8.886463 2.687807 2.053367 3.230273 2.528329 4.199945 1.089241 4.439041 2.167928 5.064213 4.903989 6.284277 4.477358 6.009918 7.189382 3.312233 5.591634 5.003685 7.057539 6.858169 6.384296 7.181380 3.755037 0.000000 4.675076 7.165014 8.686273 3.027128 2.070588 2.926360 3.235441 3.960426 1.091297 4.377391 2.126035 4.461024 3.899244 5.651861 4.227204 4.741248 6.273431 2.741196 4.984663 5.167929 5.870821 6.337526 6.485109 6.970601 4.094705 1.751028 0.000000 4.990635 6.463791 5.188012 2.416758 5.697083 3.452969 6.333534 7.310261 4.693401 1.088388 3.277192 2.147581 3.413036 2.595992 2.947343 4.554091 3.975303 6.353140 3.787945 2.525541 4.762952 4.201529 3.101263 3.892881 7.230441 4.949407 5.079425 0.000000 5.859090 6.439113 6.742552 2.299169 6.145303 4.372093 6.893017 8.025257 4.868023 1.093651 3.769436 2.138066 2.987784 3.048773 4.278334 4.231904 4.276922 6.918846 5.048304 4.172798 4.740207 5.613724 4.837112 5.505446 7.937308 4.942808 4.984737 1.747993 0.000000 4.412638 4.827891 7.706010 2.832085 4.910554 3.734813 6.079845 6.611689 3.700400 2.769872 3.173563 2.151369 1.082660 3.380706 4.229760 2.129159 3.857737 5.319554 4.595876 5.050059 3.365145 5.611090 5.994933 6.224610 6.927675 4.186501 3.159086 3.785661 3.091076 0.000000 4.445324 4.830212 4.002962 4.342283 7.024955 4.417827 7.868314 8.278515 6.166757 2.674397 4.721675 2.146661 3.377615 1.083041 3.467340 3.852934 2.131805 7.299656 3.388072 3.379577 3.364625 3.222961 3.214622 3.120654 8.532171 6.713370 6.314624 2.341714 3.189138 4.282793 0.000000 4.234138 2.849644 8.061990 5.159333 6.380926 5.122143 7.686309 7.551932 5.512062 4.678124 5.049179 3.392435 2.142431 3.851090 5.361446 1.081161 3.391802 6.303417 5.058240 6.412148 2.148639 5.855651 7.070758 6.811337 8.238585 6.237584 4.785563 5.508891 5.041709 2.447117 4.934087 0.000000 4.270220 2.850968 4.649526 6.126819 8.126942 5.644855 9.172395 9.051790 7.403619 4.628685 6.147654 3.395567 3.856386 2.143455 4.787320 3.392495 1.081220 8.049888 3.995398 5.203641 2.149403 3.632303 4.941210 4.170315 9.632250 8.158502 7.272470 4.642605 5.108902 4.938933 2.453376 4.288193 0.000000 3.540486 7.143608 8.245478 4.989420 2.121869 3.029683 3.209610 2.133826 2.815299 5.911811 3.345767 5.613561 5.127856 6.349823 4.130043 5.470678 6.638447 1.077667 4.361236 5.354420 6.224988 5.681503 6.480978 6.606234 3.120108 3.795138 2.717201 6.322184 6.814382 4.850338 6.968505 5.475910 7.422116 0.000000 4.837190 7.868503 4.834217 3.173463 4.704739 2.686923 4.932616 5.903233 4.265462 3.199449 2.962014 4.030157 5.031972 4.358252 2.144100 6.086183 5.538384 5.317350 3.375773 1.082592 6.289836 3.859269 2.134594 3.368070 5.631437 4.552055 5.074644 2.507330 4.037691 5.250920 4.018269 6.943323 6.069940 5.608146 0.000000 2.825006 5.065217 2.843205 6.381663 6.971006 4.530722 7.754938 7.200430 6.828886 5.473434 5.605763 4.696638 5.290729 3.837041 3.404296 5.177587 3.667202 6.602564 2.141408 3.857746 4.412908 1.080883 3.394587 2.151069 7.836065 7.727633 7.036075 5.114752 6.409785 6.154549 3.754889 5.973417 3.447891 6.150440 4.940146 0.000000 5.569643 8.067620 2.857089 5.238024 6.937233 4.572631 7.188639 7.776176 6.577655 4.472044 5.163926 4.957622 6.208375 4.563281 3.396431 6.979403 5.555510 7.291184 3.847774 2.139619 6.686783 3.394672 1.080915 2.150448 7.670182 6.969058 7.273073 3.456018 5.173776 6.775349 3.754252 7.983470 5.652630 7.421938 2.453243 4.291586 0.000000 6.803386 10.973277 9.759102 6.605455 3.094617 5.050371 2.082102 2.134709 4.421530 7.980047 5.171105 8.376804 8.357601 9.150866 6.013254 9.107038 9.845543 3.104087 6.775863 6.510633 9.815172 7.857970 7.625574 8.227269 1.078343 4.602982 5.125603 8.038176 8.814622 7.972503 9.394933 9.311357 10.559997 4.132127 6.234980 8.572658 8.183150 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2072277 0.1287927 0.1081554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.500956 0.000000 5.414861 7.737448 0.000000 5.197967 7.133155 7.111929 0.000000 4.910134 8.213480 8.558887 4.008926 0.000000 2.991589 6.510236 5.948551 2.811032 2.745595 0.000000 5.702154 9.370307 8.705860 4.645686 1.361481 3.359077 0.000000 5.220357 8.910458 9.205285 6.063962 2.190903 4.067072 2.262226 0.000000 4.874508 7.621379 8.283643 2.702533 1.447216 2.409603 2.452892 3.595016 0.000000 4.813445 6.059303 6.010489 1.843375 5.394829 3.360424 6.099798 7.217700 4.206917 0.000000 4.005961 6.865874 6.839223 1.795046 2.478509 1.268947 3.224675 4.356538 1.524968 2.935076 0.000000 3.932990 4.550780 5.962452 2.862844 5.596581 3.460415 6.516355 7.173926 4.526965 1.509677 3.331793 0.000000 4.018151 4.024203 7.142970 3.255060 5.370565 3.778549 6.496068 6.894872 4.296008 2.554129 3.498084 1.397607 0.000000 3.716737 4.021645 5.019609 4.074544 6.530891 4.086729 7.381147 7.856793 5.639037 2.497249 4.328451 1.397966 2.405782 0.000000 2.738075 6.308783 4.557159 3.340771 4.088185 1.394042 4.503567 5.158666 3.753290 3.206098 2.389368 3.272152 4.011251 3.455220 0.000000 3.910573 2.731051 7.497432 4.610690 6.127520 4.609029 7.330815 7.332753 5.251344 3.829583 4.571271 2.427758 1.392822 2.786194 4.761555 0.000000 3.602140 2.730512 5.494950 5.227422 7.176704 4.869765 8.134054 8.253785 6.407488 3.792467 5.241338 2.429962 2.790525 1.391994 4.302586 2.425888 0.000000 4.579095 7.914600 8.850265 5.018836 1.342700 3.264667 2.210412 1.326234 2.508860 6.166717 3.360392 6.064184 5.673355 6.856976 4.518519 6.144650 7.263031 0.000000 1.754875 5.476791 4.009615 4.483184 4.972207 2.422851 5.493957 5.643064 4.776733 3.953793 3.526849 3.512343 4.171417 3.211656 1.404342 4.527353 3.658006 5.063422 0.000000 4.025801 7.328964 4.019593 3.505385 4.892802 2.446691 5.018661 6.079638 4.480624 3.278978 3.072466 3.822703 4.853849 3.925130 1.402167 5.763167 5.001541 5.552640 2.400897 0.000000 3.690606 1.768326 6.752509 5.423633 6.977798 5.077701 8.092650 7.993524 6.220143 4.291151 5.322056 2.782650 2.396444 2.393038 4.868214 1.390087 1.389399 6.920251 4.282797 5.806244 0.000000 2.705419 5.798155 2.722279 5.459400 6.294895 3.704490 6.693388 6.870744 6.091860 4.602336 4.756918 4.187942 5.064977 3.459911 2.441976 5.318643 3.810429 6.397474 1.388792 2.789894 4.750910 0.000000 4.534174 7.592412 2.731455 4.682895 6.227791 3.716471 6.299289 7.231339 5.858400 4.035541 4.425498 4.458775 5.650309 4.142059 2.435076 6.418127 5.130470 6.790992 2.779511 1.389077 6.176973 2.426390 0.000000 3.995767 6.881770 1.763487 5.520177 6.812116 4.185149 7.021114 7.563830 6.526700 4.616180 5.096933 4.597741 5.720293 3.907754 2.793852 6.202186 4.571127 7.136982 2.387301 2.394143 5.688487 1.389558 1.390659 0.000000 5.815869 9.693669 9.083596 5.802090 2.091792 4.041240 1.320830 1.362861 3.482263 7.113576 4.212261 7.348452 7.262320 8.084789 5.090090 7.915901 8.685306 2.098827 5.835611 5.729413 8.590208 6.999303 6.903321 7.453614 0.000000 5.901492 8.509005 8.880093 2.729990 2.070317 3.231867 2.633259 4.229178 1.090910 4.490483 2.167610 5.087720 4.927854 6.287957 4.468453 6.010350 7.178288 3.301788 5.632514 4.932002 7.037707 6.882709 6.314791 7.151878 3.843707 0.000000 4.903394 7.087719 8.800641 3.038635 2.068433 2.977091 3.306886 3.940860 1.092076 4.363113 2.137388 4.416716 3.855789 5.590501 4.293597 4.676213 6.197882 2.676210 5.117116 5.186361 5.786970 6.467002 6.522105 7.051579 4.144647 1.762965 0.000000 4.860410 6.501484 5.105120 2.434392 5.751345 3.441602 6.269848 7.457587 4.718576 1.088018 3.292084 2.151149 3.426040 2.594641 2.898081 4.569935 3.980572 6.540796 3.653505 2.573102 4.767984 4.051714 3.105413 3.793566 7.247462 4.998444 5.066754 0.000000 5.836104 6.512319 6.727281 2.316717 6.192161 4.392096 6.895608 8.125482 4.892568 1.094373 3.796133 2.150612 2.993454 3.083977 4.287253 4.254936 4.319643 7.031083 5.017947 4.221400 4.771399 5.572316 4.865204 5.484130 7.984418 5.000205 4.965036 1.759897 0.000000 4.638605 4.868715 7.961804 2.891687 4.920040 3.848979 6.088852 6.607061 3.724505 2.783058 3.246139 2.156978 1.083634 3.393483 4.401277 2.137859 3.874065 5.321852 4.812216 5.221166 3.374313 5.847319 6.195677 6.447627 6.933611 4.233248 3.145609 3.799319 3.080827 0.000000 4.153921 4.870077 4.145730 4.358555 6.976521 4.359403 7.666254 8.291595 6.127441 2.681200 4.691803 2.152507 3.390506 1.083966 3.439958 3.869946 2.140054 7.389663 3.224387 3.545480 3.373410 3.108351 3.448624 3.210514 8.387645 6.708126 6.247179 2.332653 3.233420 4.294274 0.000000 4.471238 2.870307 8.508667 5.222197 6.301408 5.211515 7.588780 7.401517 5.486892 4.706232 5.089974 3.409097 2.154585 3.868677 5.567087 1.082512 3.405420 6.187484 5.346873 6.655139 2.153291 6.225697 7.394913 7.184737 8.107066 6.243427 4.732333 5.530275 5.066692 2.465045 4.952362 0.000000 3.977003 2.871511 5.122273 6.163375 8.021020 5.609137 8.914850 8.948680 7.342606 4.651310 6.123184 3.410861 3.872838 2.154321 4.852803 3.406110 1.082414 8.046180 3.988882 5.449101 2.153696 3.781142 5.316744 4.518836 9.392035 8.136280 7.186849 4.651267 5.163395 4.956328 2.469289 4.298441 0.000000 4.239874 7.131893 8.996446 5.165896 2.128751 3.496002 3.236532 2.154362 2.831271 6.132316 3.593753 5.789888 5.195481 6.559593 4.709019 5.471723 6.793204 1.078560 5.048963 5.901638 6.277455 6.404224 7.099675 7.296988 3.156916 3.742985 2.589836 6.618629 6.975393 4.863701 7.219338 5.383635 7.589614 0.000000 4.882719 8.111437 4.874259 3.118947 4.690134 2.676835 4.657837 6.089507 4.200885 3.312161 2.918849 4.212779 5.197903 4.584018 2.145775 6.277036 5.776365 5.571730 3.382688 1.083053 6.504979 3.872891 2.142978 3.377390 5.535763 4.423411 5.030200 2.660353 4.120344 5.370218 4.239225 7.121343 6.320384 6.047669 0.000000 2.834149 5.466948 2.869575 6.380360 7.061895 4.569954 7.523172 7.441569 6.917396 5.415505 5.646401 4.771269 5.526098 3.839325 3.418393 5.517232 3.813342 7.000645 2.148491 3.871214 4.724771 1.081374 3.408816 2.157771 7.711614 7.774230 7.191680 4.933335 6.345218 6.398621 3.556906 6.376615 3.525281 6.896338 4.954229 0.000000 5.616324 8.523335 2.877123 5.183223 6.959546 4.592283 6.894795 8.024847 6.557159 4.557762 5.154262 5.201163 6.466922 4.904111 3.413687 7.313749 5.965822 7.632603 3.861667 2.149202 7.078515 3.406476 1.082177 2.154907 7.556004 6.874009 7.287792 3.524969 5.228011 6.968417 4.086645 8.312043 6.107861 8.017473 2.471925 4.303472 0.000000 6.602335 10.645426 9.480075 6.657227 3.132255 4.884432 2.099446 2.153490 4.470376 7.966354 5.120829 8.273659 8.271278 8.953108 5.789749 8.936260 9.578547 3.140202 6.520597 6.277848 9.554134 7.575844 7.357922 7.935525 1.078713 4.712676 5.190959 8.004663 8.839669 7.968722 9.174634 9.156430 10.234449 4.169942 6.041450 8.282652 7.924000 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1870320 0.1328459 0.1059252 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= 670 670 670 670 670 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.3467533239 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490446839 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2895.1751348303 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0618996437 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.2822601277 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0552952396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.5325054220 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507681601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.0372177839 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0515077232 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.7187275136 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0515521077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.5821124925 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544305621 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.1410499179 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0534522967 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.9158049644 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0536561691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.6766816666 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539766538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.9024668239 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537851151 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.9974855128 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537929458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.7079334797 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537779131 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.7452170774 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537793761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.4937253574 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537605740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.4057385830 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537578518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.6397630912 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537726908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.3731032046 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537550044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 669 668 668 669 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20692619553 -2653.41862061844 -0.211694422908 -2653.73853067801 -0.319910059566 -2653.77109401644 -0.032563338430 -2653.79268116383 -0.021587147396 -2653.79324422131 -0.000563057475 -2653.79334333001 -0.000099108702 -2653.79335032909 -0.000006999075 -2653.79335095235 -0.000000623260 -2653.79335111879 -0.000000166448 -2653.79335112618 -0.000000007384 -2653.79335112754 -0.000000001362 -2653.79335112773 -0.000000000188 -2653.79335112779 -0.000000000058 -2653.79335112800 -0.000000000216 -2653.79335112792 0.000000000081 -2653.79335113 16 2.647052415129e+03 -1.189652096553e+04 3.777894338575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -8.12107584e-01 -7.53810579e-01 2.75286016e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004972979 -0.001195614 0.015023155 -0.006710581 -0.009451733 0.009980346 0.000240948 -0.013413442 -0.006986614 -0.001440962 0.010763934 -0.006650906 -0.011721341 -0.000127360 0.000896749 0.005288269 -0.004222562 0.005393989 0.006324925 0.011510155 -0.013259891 0.009628862 -0.005759801 0.010851819 -0.006330167 0.005360523 -0.001313847 -0.001458949 -0.003479576 -0.005778659 -0.001519068 0.006258753 0.000169838 -0.000288317 0.000193468 -0.001705978 -0.000790131 0.004671939 0.001613446 0.000615304 -0.002454624 -0.004895540 0.000532164 -0.000810953 -0.001692778 -0.001995586 0.002892208 0.004090683 0.000041591 -0.004745884 -0.002048948 -0.013090740 -0.006691399 0.006906536 0.002774619 -0.002054261 -0.006834312 0.002724245 0.002551873 -0.004186972 0.003448780 0.004796947 -0.004974253 -0.000933764 -0.004856694 0.002341827 0.001878737 0.001731275 -0.004312106 -0.000491655 0.007001738 0.003876346 0.018365181 0.001859379 0.001829272 0.000762618 0.000483196 -0.000519743 -0.000619086 -0.000969494 0.001202509 0.000451636 -0.000435135 0.000568026 -0.000816892 0.000978956 -0.000104916 0.000331820 0.000564828 0.000259282 0.001159842 -0.000056909 -0.000377367 -0.000532220 -0.000160760 0.001223002 -0.000187679 -0.001112541 0.000293259 -0.000833892 0.000325689 -0.000559810 -0.000357898 0.000950871 0.000436467 -0.000293107 -0.000444921 0.000322524 0.000198677 -0.000703989 -0.001002837 0.000616796 0.000251923 -0.000073599 0.018365181 0.005002360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79888253780 -2653.79890848864 -0.000025950840 -2653.79890849666 -0.000000008025 -2653.79890873609 -0.000000239425 -2653.79890874414 -0.000000008052 -2653.79890874744 -0.000000003296 -2653.79890874773 -0.000000000296 -2653.79890874827 -0.000000000540 -2653.79890874796 0.000000000311 -2653.79890874774 0.000000000216 -2653.79890875 10 2.646230746302e+03 -1.182920222687e+04 3.744847605433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT127822.900S Sat Jul 24 17:50:07 2021 -6.05705180e-01 -5.13575455e-01 2.94580610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7989087 4.865E-9 4.442E-6 -9.3712182,5.960869,3.4103491,-10.9124149,-6.2077887,-0.0491356 C01 [X(C17H13Cl3N4S1)] -1.7234 1.2401526 -2.1909646 -0.000002399 -0.000001986 -0.000001580 -0.000001510 0.000004794 -0.000003166 -0.000002213 0.000003008 0.000003949 0.000008998 -0.000002193 0.000007278 -0.000006784 0.000002168 -0.000000778 0.000000212 -0.000003917 0.000010091 0.000004621 -0.000012261 -0.000004966 0.000006148 -0.000013636 -0.000003478 0.000000877 -0.000003855 0.000001110 -0.000001815 -0.000000145 -0.000002499 -0.000003041 0.000000230 -0.000017564 0.000001414 0.000000687 0.000001830 0.000000411 0.000000465 -0.000000903 -0.000000735 0.000000982 -0.000000901 0.000003054 0.000002086 -0.000011561 -0.000001184 0.000002619 -0.000003357 0.000001418 0.000002561 -0.000000111 -0.000006368 0.000005882 0.000001733 -0.000003819 0.000005140 0.000008760 -0.000000897 -0.000006711 0.000002112 -0.000001521 0.000001870 0.000002302 0.000001454 -0.000000073 -0.000006221 -0.000000677 0.000005741 0.000001886 -0.000001868 -0.000010774 0.000005379 0.000002938 0.000013947 0.000011046 0.000001798 0.000001990 0.000001027 0.000000671 0.000002558 -0.000000218 0.000000744 0.000000287 0.000000801 0.000003677 0.000000250 -0.000001929 -0.000000553 0.000000727 -0.000001864 0.000000016 0.000000222 -0.000000562 -0.000000920 0.000002198 -0.000002247 -0.000002315 0.000001482 -0.000001484 -0.000000016 0.000000251 -0.000000368 0.000000572 -0.000000701 0.000000838 -0.000002615 -0.000000725 0.000002272 0.000001622 -0.000002571 0.000001905 0.000000607 -0.000002595 0.000001438 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF48 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF48/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7549 1.7683 1.7635 1.8434 1.795 1.3615 1.4472 1.3427 1.2689 1.394 1.3208 1.3262 1.3629 1.525 1.0909 1.0921 1.5097 1.088 1.0944 1.3976 1.398 1.3928 1.0836 1.392 1.084 1.4043 1.4022 1.3901 1.0825 1.3894 1.0824 1.0786 1.3888 1.3891 1.0831 1.3896 1.0814 1.3907 1.0822 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.5401 121.6638 109.6499 128.0828 127.5356 102.4826 102.6035 112.9773 108.4958 108.2778 110.826 108.3804 107.7229 116.9064 109.5828 101.0237 110.7621 110.3365 107.4924 132.3593 108.7075 118.9005 122.8841 118.3264 118.7609 120.9243 120.2294 118.8433 121.1421 119.7524 119.0904 119.9488 122.0904 117.6244 118.8872 120.4994 120.6109 118.7172 120.553 120.7164 110.3466 122.7168 126.9345 119.7432 118.3015 121.9183 121.4764 118.8446 119.6789 119.2117 119.2138 121.5673 118.4652 120.3552 121.176 118.9222 120.3351 120.7423 118.9201 119.5239 121.5558 114.8977 121.7491 123.352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 48.5468 -78.4992 168.2764 26.4221 -151.4125 -173.0567 -1.2874 80.8466 -42.4545 -159.1043 -89.2908 147.4081 30.7583 1.4902 -179.0028 172.5847 -7.9082 9.2456 -173.0973 -134.5748 52.2455 0.7059 -178.9075 -0.9756 179.5433 0.1431 179.7496 -161.6295 20.1981 -39.6276 142.1999 78.3803 -99.7921 36.2714 -145.7023 162.7373 -19.2364 -78.3593 99.667 178.1756 -2.4707 0.1574 179.5111 -178.1228 3.3005 -0.0134 -178.5901 -0.0267 179.4046 -179.3892 0.0421 -0.2565 -178.9326 178.3294 -0.3467 6.4955 -175.7551 179.9752 -2.2754 175.0802 -4.788 1.7495 -178.1187 178.7624 -0.2548 -0.6683 -179.6855 -178.6231 0.3941 0.0508 179.0679 178.9904 -0.3296 1.2098 -178.1102 -0.1928 179.5804 179.6743 -0.5525 -179.4099 0.4486 -0.0957 179.7627 178.9103 -0.9473 -0.8619 179.2804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00220 0.00306 0.00716 0.00815 0.01062 0.01545 0.01666 0.01696 0.01713 0.01726 0.01881 0.02020 0.02184 0.02215 0.02403 0.02432 0.02475 0.02593 0.02627 0.02664 0.02846 0.02921 0.02956 0.02969 0.03144 0.03700 0.03978 0.04704 0.04847 0.05264 0.05781 0.05931 0.07260 0.08880 0.09324 0.09753 0.11197 0.11208 0.11241 0.11511 0.11650 0.11901 0.12005 0.12208 0.12562 0.12697 0.12883 0.13663 0.15090 0.15329 0.15555 0.16018 0.16938 0.17841 0.17889 0.18424 0.19003 0.19162 0.19538 0.20229 0.20862 0.21805 0.22052 0.22392 0.23523 0.24851 0.24977 0.25029 0.25459 0.25956 0.28202 0.29339 0.31602 0.31723 0.33107 0.33300 0.33928 0.33980 0.34806 0.35385 0.35671 0.35836 0.36055 0.36118 0.36226 0.36236 0.36424 0.37031 0.37359 0.37473 0.38260 0.39451 0.41273 0.41634 0.41689 0.42551 0.45116 0.46036 0.46363 0.46483 0.47220 0.48448 0.50549 0.50843 0.54688 0.76883 1.52520 Angle between quadratic step and forces= 75.48 degrees. 1 2 0.00037689 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.31623 3.34165 3.33251 3.48347 3.39215 2.57283 2.73484 2.53733 2.39796 2.63436 2.49601 2.50622 2.57543 2.88177 2.06152 2.06373 2.85288 2.05606 2.06807 2.64110 2.64177 2.63205 2.04777 2.63049 2.04840 2.65382 2.64971 2.62688 2.04565 2.62558 2.04547 2.03818 2.62444 2.62497 2.04667 2.62588 2.04350 2.62796 2.04502 2.03847 1.87693 2.12343 1.91375 2.23547 2.22592 1.78866 1.79077 1.97183 1.89361 1.88980 1.93428 1.89160 1.88012 2.04040 1.91258 1.76320 1.93316 1.92574 1.87610 2.31011 1.89730 2.07520 2.14473 2.06518 2.07277 2.11053 2.09840 2.07421 2.11433 2.09007 2.07852 2.09350 2.13088 2.05293 2.07497 2.10311 2.10506 2.07201 2.10405 2.10690 1.92591 2.14181 2.21543 2.08991 2.06475 2.12788 2.12016 2.07423 2.08879 2.08064 2.08067 2.12175 2.06761 2.10059 2.11492 2.07558 2.10024 2.10735 2.07555 2.08609 2.12155 2.00534 2.12492 2.15290 0.84730 -1.37007 2.93698 0.46115 -2.64265 -3.02041 -0.02247 1.41104 -0.74097 -2.77689 -1.55842 2.57276 0.53683 0.02601 -3.12419 3.01217 -0.13802 0.16137 -3.02112 -2.34877 0.91186 0.01232 -3.12252 -0.01703 3.13362 0.00250 3.13722 -2.82097 0.35252 -0.69163 2.48186 1.36799 -1.74170 0.63305 -2.54298 2.84030 -0.33574 -1.36763 1.73952 3.10975 -0.04312 0.00275 3.13306 -3.10883 0.05760 -0.00023 -3.11699 -0.00047 3.13120 -3.13093 0.00074 -0.00448 -3.12296 3.11244 -0.00605 0.11337 -3.06750 3.14116 -0.03971 3.05573 -0.08357 0.03053 -3.10876 3.11999 -0.00445 -0.01166 -3.13610 -3.11756 0.00688 0.00089 3.12532 3.12397 -0.00575 0.02111 -3.10861 -0.00336 3.13427 3.13591 -0.00964 -3.13129 0.00783 -0.00167 3.13745 3.12257 -0.01653 -0.01504 3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00006 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00015 -0.00010 -0.00011 0.00017 0.00025 -0.00006 -0.00005 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00004 0.00005 -0.00003 -0.00023 -0.00023 0.00011 -0.00001 0.00007 0.00002 -0.00011 -0.00000 -0.00005 0.00001 -0.00003 0.00003 -0.00005 0.00001 0.00038 0.00038 0.00034 0.00034 0.00037 0.00037 0.00002 0.00005 0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00006 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00015 -0.00010 -0.00011 0.00017 0.00025 -0.00006 -0.00005 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00004 0.00005 -0.00003 -0.00023 -0.00023 0.00011 -0.00001 0.00007 0.00002 -0.00011 -0.00000 -0.00005 0.00001 -0.00003 0.00003 -0.00005 0.00001 0.00038 0.00038 0.00034 0.00034 0.00037 0.00037 0.00002 0.00005 0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00004 -0.00002 3.31622 3.34164 3.33248 3.48351 3.39208 2.57284 2.73484 2.53733 2.39797 2.63436 2.49601 2.50623 2.57543 2.88178 2.06153 2.06373 2.85287 2.05605 2.06806 2.64110 2.64177 2.63205 2.04777 2.63049 2.04840 2.65383 2.64970 2.62689 2.04565 2.62558 2.04547 2.03818 2.62445 2.62496 2.04668 2.62587 2.04350 2.62798 2.04502 2.03847 1.87690 2.12344 1.91375 2.23546 2.22590 1.78866 1.79077 1.97183 1.89360 1.88980 1.93430 1.89160 1.88009 2.04036 1.91257 1.76320 1.93316 1.92578 1.87611 2.31012 1.89732 2.07517 2.14472 2.06520 2.07277 2.11053 2.09840 2.07421 2.11433 2.09007 2.07852 2.09345 2.13093 2.05293 2.07497 2.10312 2.10505 2.07201 2.10404 2.10690 1.92591 2.14182 2.21542 2.08994 2.06473 2.12786 2.12017 2.07423 2.08879 2.08063 2.08068 2.12175 2.06762 2.10058 2.11492 2.07559 2.10025 2.10734 2.07556 2.08609 2.12154 2.00534 2.12492 2.15290 0.84715 -1.37017 2.93686 0.46133 -2.64240 -3.02047 -0.02252 1.41107 -0.74097 -2.77685 -1.55839 2.57275 0.53687 0.02600 -3.12416 3.01217 -0.13798 0.16141 -3.02115 -2.34900 0.91163 0.01243 -3.12253 -0.01696 3.13365 0.00238 3.13722 -2.82102 0.35253 -0.69167 2.48188 1.36795 -1.74169 0.63344 -2.54260 2.84064 -0.33540 -1.36726 1.73989 3.10977 -0.04307 0.00277 3.13311 -3.10886 0.05758 -0.00027 -3.11701 -0.00046 3.13121 -3.13095 0.00072 -0.00446 -3.12297 3.11244 -0.00607 0.11336 -3.06751 3.14116 -0.03972 3.05572 -0.08357 0.03053 -3.10876 3.12000 -0.00448 -0.01167 -3.13614 -3.11757 0.00690 0.00090 3.12537 3.12398 -0.00575 0.02112 -3.10861 -0.00336 3.13429 3.13591 -0.00962 -3.13128 0.00783 -0.00165 3.13745 3.12255 -0.01654 -0.01509 3.12901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001513 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.954905e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7549 1.7683 1.7635 1.8434 1.795 1.3615 1.4472 1.3427 1.2689 1.394 1.3208 1.3262 1.3629 1.525 1.0909 1.0921 1.5097 1.088 1.0944 1.3976 1.398 1.3928 1.0836 1.392 1.084 1.4043 1.4022 1.3901 1.0825 1.3894 1.0824 1.0786 1.3888 1.3891 1.0831 1.3896 1.0814 1.3907 1.0822 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.5401 121.6638 109.6499 128.0828 127.5356 102.4826 102.6035 112.9773 108.4958 108.2778 110.826 108.3804 107.7229 116.9064 109.5828 101.0237 110.7621 110.3365 107.4924 132.3593 108.7075 118.9005 122.8841 118.3264 118.7609 120.9243 120.2294 118.8433 121.1421 119.7524 119.0904 119.9488 122.0904 117.6244 118.8872 120.4994 120.6109 118.7172 120.553 120.7164 110.3466 122.7168 126.9345 119.7432 118.3015 121.9183 121.4764 118.8446 119.6789 119.2117 119.2138 121.5673 118.4652 120.3552 121.176 118.9222 120.3351 120.7423 118.9201 119.5239 121.5558 114.8977 121.7491 123.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 48.5468 -78.4992 168.2764 26.4221 -151.4125 -173.0567 -1.2874 80.8466 -42.4545 -159.1043 -89.2908 147.4081 30.7583 1.4902 -179.0028 172.5847 -7.9082 9.2456 -173.0973 -134.5748 52.2455 0.7059 -178.9075 -0.9756 179.5433 0.1431 179.7496 -161.6295 20.1981 -39.6276 142.1999 78.3803 -99.7921 36.2714 -145.7023 162.7373 -19.2364 -78.3593 99.667 178.1756 -2.4707 0.1574 179.5111 -178.1228 3.3005 -0.0134 -178.5901 -0.0267 179.4046 -179.3892 0.0421 -0.2565 -178.9326 178.3294 -0.3467 6.4955 -175.7551 179.9752 -2.2754 175.0802 -4.788 1.7495 -178.1187 178.7624 -0.2548 -0.6683 -179.6855 -178.6231 0.3941 0.0508 179.0679 178.9904 -0.3296 1.2098 -178.1102 -0.1928 179.5804 179.6743 -0.5525 -179.4099 0.4486 -0.0957 179.7627 178.9103 -0.9473 -0.8619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2784.3731032046 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537550044 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.500956 0.000000 5.414861 7.737448 0.000000 5.197967 7.133155 7.111929 0.000000 4.910134 8.213480 8.558887 4.008926 0.000000 2.991589 6.510236 5.948551 2.811032 2.745595 0.000000 5.702154 9.370307 8.705860 4.645686 1.361481 3.359077 0.000000 5.220357 8.910458 9.205285 6.063962 2.190903 4.067072 2.262226 0.000000 4.874508 7.621379 8.283643 2.702533 1.447216 2.409603 2.452892 3.595016 0.000000 4.813445 6.059303 6.010489 1.843375 5.394829 3.360424 6.099798 7.217700 4.206917 0.000000 4.005961 6.865874 6.839223 1.795046 2.478509 1.268947 3.224675 4.356538 1.524968 2.935076 0.000000 3.932990 4.550780 5.962452 2.862844 5.596581 3.460415 6.516355 7.173926 4.526965 1.509677 3.331793 0.000000 4.018151 4.024203 7.142970 3.255060 5.370565 3.778549 6.496068 6.894872 4.296008 2.554129 3.498084 1.397607 0.000000 3.716737 4.021645 5.019609 4.074544 6.530891 4.086729 7.381147 7.856793 5.639037 2.497249 4.328451 1.397966 2.405782 0.000000 2.738075 6.308783 4.557159 3.340771 4.088185 1.394042 4.503567 5.158666 3.753290 3.206098 2.389368 3.272152 4.011251 3.455220 0.000000 3.910573 2.731051 7.497432 4.610690 6.127520 4.609029 7.330815 7.332753 5.251344 3.829583 4.571271 2.427758 1.392822 2.786194 4.761555 0.000000 3.602140 2.730512 5.494950 5.227422 7.176704 4.869765 8.134054 8.253785 6.407488 3.792467 5.241338 2.429962 2.790525 1.391994 4.302586 2.425888 0.000000 4.579095 7.914600 8.850265 5.018836 1.342700 3.264667 2.210412 1.326234 2.508860 6.166717 3.360392 6.064184 5.673355 6.856976 4.518519 6.144650 7.263031 0.000000 1.754875 5.476791 4.009615 4.483184 4.972207 2.422851 5.493957 5.643064 4.776733 3.953793 3.526849 3.512343 4.171417 3.211656 1.404342 4.527353 3.658006 5.063422 0.000000 4.025801 7.328964 4.019593 3.505385 4.892802 2.446691 5.018661 6.079638 4.480624 3.278978 3.072466 3.822703 4.853849 3.925130 1.402167 5.763167 5.001541 5.552640 2.400897 0.000000 3.690606 1.768326 6.752509 5.423633 6.977798 5.077701 8.092650 7.993524 6.220143 4.291151 5.322056 2.782650 2.396444 2.393038 4.868214 1.390087 1.389399 6.920251 4.282797 5.806244 0.000000 2.705419 5.798155 2.722279 5.459400 6.294895 3.704490 6.693388 6.870744 6.091860 4.602336 4.756918 4.187942 5.064977 3.459911 2.441976 5.318643 3.810429 6.397474 1.388792 2.789894 4.750910 0.000000 4.534174 7.592412 2.731455 4.682895 6.227791 3.716471 6.299289 7.231339 5.858400 4.035541 4.425498 4.458775 5.650309 4.142059 2.435076 6.418127 5.130470 6.790992 2.779511 1.389077 6.176973 2.426390 0.000000 3.995767 6.881770 1.763487 5.520177 6.812116 4.185149 7.021114 7.563830 6.526700 4.616180 5.096933 4.597741 5.720293 3.907754 2.793852 6.202186 4.571127 7.136982 2.387301 2.394143 5.688487 1.389558 1.390659 0.000000 5.815869 9.693669 9.083596 5.802090 2.091792 4.041240 1.320830 1.362861 3.482263 7.113576 4.212261 7.348452 7.262320 8.084789 5.090090 7.915901 8.685306 2.098827 5.835611 5.729413 8.590208 6.999303 6.903321 7.453614 0.000000 5.901492 8.509005 8.880093 2.729990 2.070317 3.231867 2.633259 4.229178 1.090910 4.490483 2.167610 5.087720 4.927854 6.287957 4.468453 6.010350 7.178288 3.301788 5.632514 4.932002 7.037707 6.882709 6.314791 7.151878 3.843707 0.000000 4.903394 7.087719 8.800641 3.038635 2.068433 2.977091 3.306886 3.940860 1.092076 4.363113 2.137388 4.416716 3.855789 5.590501 4.293597 4.676213 6.197882 2.676210 5.117116 5.186361 5.786970 6.467002 6.522105 7.051579 4.144647 1.762965 0.000000 4.860410 6.501484 5.105120 2.434392 5.751345 3.441602 6.269848 7.457587 4.718576 1.088018 3.292084 2.151149 3.426040 2.594641 2.898081 4.569935 3.980572 6.540796 3.653505 2.573102 4.767984 4.051714 3.105413 3.793566 7.247462 4.998444 5.066754 0.000000 5.836104 6.512319 6.727281 2.316717 6.192161 4.392096 6.895608 8.125482 4.892568 1.094373 3.796133 2.150612 2.993454 3.083977 4.287253 4.254936 4.319643 7.031083 5.017947 4.221400 4.771399 5.572316 4.865204 5.484130 7.984418 5.000205 4.965036 1.759897 0.000000 4.638605 4.868715 7.961804 2.891687 4.920040 3.848979 6.088852 6.607061 3.724505 2.783058 3.246139 2.156978 1.083634 3.393483 4.401277 2.137859 3.874065 5.321852 4.812216 5.221166 3.374313 5.847319 6.195677 6.447627 6.933611 4.233248 3.145609 3.799319 3.080827 0.000000 4.153921 4.870077 4.145730 4.358555 6.976521 4.359403 7.666254 8.291595 6.127441 2.681200 4.691803 2.152507 3.390506 1.083966 3.439958 3.869946 2.140054 7.389663 3.224387 3.545480 3.373410 3.108351 3.448624 3.210514 8.387645 6.708126 6.247179 2.332653 3.233420 4.294274 0.000000 4.471238 2.870307 8.508667 5.222197 6.301408 5.211515 7.588780 7.401517 5.486892 4.706232 5.089974 3.409097 2.154585 3.868677 5.567087 1.082512 3.405420 6.187484 5.346873 6.655139 2.153291 6.225697 7.394913 7.184737 8.107066 6.243427 4.732333 5.530275 5.066692 2.465045 4.952362 0.000000 3.977003 2.871511 5.122273 6.163375 8.021020 5.609137 8.914850 8.948680 7.342606 4.651310 6.123184 3.410861 3.872838 2.154321 4.852803 3.406110 1.082414 8.046180 3.988882 5.449101 2.153696 3.781142 5.316744 4.518836 9.392035 8.136280 7.186849 4.651267 5.163395 4.956328 2.469289 4.298441 0.000000 4.239874 7.131893 8.996446 5.165896 2.128751 3.496002 3.236532 2.154362 2.831271 6.132316 3.593753 5.789888 5.195481 6.559593 4.709019 5.471723 6.793204 1.078560 5.048963 5.901638 6.277455 6.404224 7.099675 7.296988 3.156916 3.742985 2.589836 6.618629 6.975393 4.863701 7.219338 5.383635 7.589614 0.000000 4.882719 8.111437 4.874259 3.118947 4.690134 2.676835 4.657837 6.089507 4.200885 3.312161 2.918849 4.212779 5.197903 4.584018 2.145775 6.277036 5.776365 5.571730 3.382688 1.083053 6.504979 3.872891 2.142978 3.377390 5.535763 4.423411 5.030200 2.660353 4.120344 5.370218 4.239225 7.121343 6.320384 6.047669 0.000000 2.834149 5.466948 2.869575 6.380360 7.061895 4.569954 7.523172 7.441569 6.917396 5.415505 5.646401 4.771269 5.526098 3.839325 3.418393 5.517232 3.813342 7.000645 2.148491 3.871214 4.724771 1.081374 3.408816 2.157771 7.711614 7.774230 7.191680 4.933335 6.345218 6.398621 3.556906 6.376615 3.525281 6.896338 4.954229 0.000000 5.616324 8.523335 2.877123 5.183223 6.959546 4.592283 6.894795 8.024847 6.557159 4.557762 5.154262 5.201163 6.466922 4.904111 3.413687 7.313749 5.965822 7.632603 3.861667 2.149202 7.078515 3.406476 1.082177 2.154907 7.556004 6.874009 7.287792 3.524969 5.228011 6.968417 4.086645 8.312043 6.107861 8.017473 2.471925 4.303472 0.000000 6.602335 10.645426 9.480075 6.657227 3.132255 4.884432 2.099446 2.153490 4.470376 7.966354 5.120829 8.273659 8.271278 8.953108 5.789749 8.936260 9.578547 3.140202 6.520597 6.277848 9.554134 7.575844 7.357922 7.935525 1.078713 4.712676 5.190959 8.004663 8.839669 7.968722 9.174634 9.156430 10.234449 4.169942 6.041450 8.282652 7.924000 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1870320 0.1328459 0.1059252 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= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 669 668 668 669 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79890874825 -2653.79890875 1 2.646230746434e+03 -1.182920222832e+04 3.744847606746e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11696 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.13D+02 5.53D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 7.46D+01 1.03D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 6.70D-01 6.76D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.77D-03 5.24D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.28D-05 2.15D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.61D-08 1.30D-05. 62 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.16D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 5.88D-14 2.23D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 9.41D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 750 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 408.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.489 -40.069 416.476 51.446 35.514 395.803 442.203 -44.882 451.627 62.324 46.297 451.906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70986.700S Sat Jul 24 19:04:10 2021 -6.05704858e-01 -5.13575420e-01 2.94580598e+00 4.14488978e+02 -4.00691931e+01 4.16476005e+02 5.14462987e+01 3.55144751e+01 3.95803318e+02 -7.7691 -3.4446 -0.0016 0.0009 0.0013 3.5804 12.3837 16.9498 27.9459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2999 16.7916 27.9087 36.3499 41.5322 45.7192 62.3232 66.1738 92.6721 113.3670 138.0354 151.5242 177.3447 183.4967 204.7956 229.1544 251.6523 278.1746 286.4748 327.2868 352.4424 362.0576 365.9548 389.0739 402.3846 417.0294 429.0794 453.0708 462.2866 498.8152 522.1092 572.5736 585.1671 630.2367 637.0498 647.5638 660.5925 677.4354 687.8651 700.5851 718.6677 729.7280 744.4229 796.6797 820.0282 827.1738 834.3064 835.6980 879.1367 883.6133 892.4772 899.9899 904.1910 910.0695 952.8985 968.6275 971.0690 987.4585 1020.1133 1025.7482 1039.7593 1068.0683 1094.3159 1109.6612 1122.8912 1138.8017 1169.9783 1195.4294 1198.1640 1208.6667 1215.5867 1238.4542 1255.6245 1282.1590 1284.1932 1289.5276 1300.2931 1322.6756 1332.7711 1344.8856 1384.9368 1396.1907 1411.2190 1428.1196 1454.2034 1461.0415 1485.8309 1494.3992 1517.6365 1538.6597 1586.1130 1612.5308 1613.5828 1629.1776 1772.7677 3053.2361 3081.5543 3126.9827 3128.9228 3179.5893 3181.2816 3192.0529 3202.5743 3203.7397 3209.1979 3213.4825 3262.3798 3270.0238 11.0306 10.3222 7.2637 8.3105 6.6428 7.8098 6.7769 7.5119 5.2291 7.6636 7.0647 11.6553 9.7980 5.6829 13.5797 4.8979 6.9050 8.5847 7.0857 5.0191 6.5549 4.3064 2.4185 8.2359 8.0500 3.0144 6.1225 4.2278 4.7436 2.9452 6.9816 5.5444 4.1725 6.1081 6.4678 5.9596 4.8181 5.2478 3.9648 4.7826 4.9499 4.5365 4.6111 7.1993 1.6874 3.2515 1.2790 1.5096 1.4593 2.9487 1.8193 6.3757 1.7894 1.4261 2.2568 1.3413 1.4050 1.3652 6.6321 4.2744 4.3703 4.1366 2.9241 2.7388 2.1645 1.3708 1.3353 1.7535 1.2575 1.1307 2.4483 1.7937 2.9878 2.1051 1.7850 1.7137 7.3439 2.1050 2.8534 1.5945 2.0817 1.4651 3.1859 2.2997 1.1792 1.1601 3.7796 2.4756 2.2650 3.4867 7.5416 6.5626 6.4975 5.6939 11.6176 1.0669 1.0601 1.0980 1.1057 1.0902 1.0895 1.0898 1.0944 1.0953 1.0955 1.0938 1.0948 1.0987 0.0010 0.0017 0.0033 0.0065 0.0068 0.0096 0.0155 0.0194 0.0265 0.0580 0.0793 0.1577 0.1816 0.1127 0.3356 0.1515 0.2576 0.3914 0.3426 0.3168 0.4797 0.3326 0.1908 0.7346 0.7679 0.3089 0.6641 0.5113 0.5973 0.4318 1.1213 1.0709 0.8418 1.4294 1.5465 1.4724 1.2388 1.4189 1.1053 1.3831 1.5063 1.4233 1.5055 2.6922 0.6685 1.3108 0.5245 0.6212 0.6645 1.3564 0.8538 3.0426 0.8619 0.6959 1.2073 0.7415 0.7806 0.7843 4.0663 2.6498 2.7837 2.7803 2.0631 1.9870 1.6080 1.0474 1.0769 1.4764 1.0637 0.9732 2.1315 1.6209 2.7754 2.0390 1.7344 1.6790 7.3157 2.1697 2.9862 1.6992 2.3524 1.6827 3.7382 2.7635 1.4692 1.4590 4.9163 3.2573 3.0737 4.8635 11.1785 10.0541 9.9673 8.9043 21.5116 5.8602 5.9313 6.3257 6.3778 6.4937 6.4968 6.5422 6.6137 6.6234 6.6472 6.6547 6.8651 6.9218 0.3758 1.0524 0.4152 0.8666 2.2143 1.3473 0.4238 0.0126 3.4067 0.4711 0.4346 3.2741 0.4117 0.2658 0.5537 3.3931 1.2276 2.8903 3.8622 7.4588 1.9286 3.7292 5.7845 17.6631 7.7269 0.5451 4.4844 12.2193 3.3481 41.8742 12.0881 17.1741 13.2753 14.1462 40.6068 22.5432 5.2292 28.0093 29.6420 2.3961 56.6978 41.7643 85.5818 65.2643 54.2623 40.8235 4.8913 50.5382 47.4372 18.8997 27.1450 2.4611 29.3597 8.8901 3.9362 1.5657 3.5747 0.3774 32.1910 47.9257 184.9807 73.4316 63.7207 61.7226 84.1222 19.1798 1.6391 2.5367 1.0992 1.2693 3.4594 56.0098 49.1710 27.8883 34.2513 15.2423 8.9573 4.2200 34.4809 3.8669 12.6453 15.5458 20.1313 12.9232 43.5932 26.3610 16.3570 257.0462 107.8509 117.9985 18.3307 6.1200 13.5543 11.1139 549.6370 3.3151 13.2916 4.1982 1.0994 5.2111 3.1648 0.7743 3.0494 0.5432 0.2547 2.9931 1.6372 5.4766 -0.03 0.12 0.01 0.22 -0.18 -0.06 0.04 0.15 0.05 -0.06 0.10 0.04 -0.10 -0.08 -0.00 -0.04 0.06 0.04 -0.08 -0.09 -0.11 -0.17 -0.24 -0.04 -0.07 0.02 0.05 -0.06 0.03 -0.01 -0.05 0.05 0.04 0.01 -0.02 -0.02 0.07 -0.02 0.03 0.01 -0.08 -0.08 -0.02 0.08 0.04 0.13 -0.07 0.01 0.07 -0.13 -0.09 -0.16 -0.16 0.03 -0.02 0.11 0.03 0.00 0.08 0.04 0.13 -0.12 -0.05 -0.00 0.12 0.04 0.02 0.10 0.05 0.02 0.12 0.04 -0.12 -0.19 -0.13 -0.04 0.07 0.02 -0.09 0.02 0.13 -0.10 0.01 -0.04 -0.08 0.03 -0.01 0.06 0.02 0.08 -0.04 -0.09 -0.12 0.18 -0.06 0.05 0.08 -0.17 -0.14 -0.19 -0.16 0.11 0.00 0.06 0.05 -0.00 0.14 0.03 0.04 0.10 0.05 -0.11 -0.23 -0.21 0.16 0.01 -0.05 0.08 0.22 -0.10 -0.12 -0.16 -0.04 0.04 0.01 0.08 -0.04 -0.03 -0.00 0.01 0.01 0.08 -0.05 -0.02 -0.13 -0.18 -0.16 -0.06 0.03 0.04 0.07 0.04 -0.01 0.12 0.02 0.02 0.08 0.04 0.04 0.08 0.02 0.04 0.04 0.07 0.09 0.06 -0.01 -0.02 0.05 0.03 0.10 -0.01 0.08 0.14 0.01 -0.12 -0.11 0.03 0.05 -0.03 -0.01 -0.11 -0.06 0.09 0.06 0.15 -0.03 0.02 -0.07 -0.04 -0.14 -0.10 0.06 -0.08 -0.10 -0.00 -0.13 -0.10 -0.16 0.07 0.11 0.03 0.05 0.03 0.15 0.03 -0.01 0.18 0.06 -0.07 0.10 -0.01 0.01 0.05 0.08 0.09 0.09 0.01 0.10 -0.04 0.10 0.18 0.00 -0.13 -0.14 0.13 -0.16 -0.05 0.13 0.07 -0.07 -0.09 -0.22 -0.13 0.09 -0.16 -0.12 -0.26 0.07 0.05 -0.07 0.01 -0.03 0.05 0.11 0.09 -0.13 0.02 -0.10 0.04 -0.05 0.02 -0.02 -0.04 -0.06 0.04 -0.06 0.03 0.02 -0.18 0.21 -0.05 -0.01 -0.05 -0.02 0.02 -0.08 0.08 -0.02 -0.07 0.03 0.01 -0.06 0.07 -0.08 -0.12 0.17 0.10 0.01 -0.04 -0.03 -0.05 0.03 -0.08 -0.10 0.16 0.10 0.02 -0.05 -0.13 0.13 -0.06 0.03 0.01 -0.03 -0.06 -0.08 0.07 0.01 -0.04 0.05 0.07 0.05 -0.08 -0.02 -0.04 0.03 0.04 0.03 -0.05 -0.14 0.14 0.01 0.00 -0.08 -0.03 -0.00 -0.05 -0.07 0.03 -0.08 0.10 0.04 -0.10 0.07 -0.15 -0.17 0.26 0.17 0.05 -0.12 -0.15 -0.15 0.24 0.17 0.07 -0.14 -0.14 0.15 -0.11 -0.10 -0.12 0.12 0.12 0.10 -0.14 -0.04 -0.06 0.05 -0.16 0.18 0.03 -0.09 -0.16 0.17 0.04 0.07 -0.10 0.12 0.07 -0.12 0.01 -0.03 0.05 -0.01 0.03 0.02 0.00 -0.04 0.05 -0.08 0.08 -0.03 -0.17 0.09 -0.03 0.04 0.01 0.04 0.01 -0.03 0.01 0.01 -0.03 0.05 0.02 -0.02 0.00 0.11 0.05 -0.15 -0.08 -0.07 0.13 -0.00 -0.04 0.04 0.11 0.07 -0.17 -0.07 -0.05 0.12 -0.07 0.04 0.01 -0.03 -0.09 0.08 0.04 0.00 -0.01 0.02 0.02 -0.04 -0.00 -0.06 0.04 0.07 0.03 -0.06 0.06 0.01 -0.04 -0.17 0.11 -0.06 0.05 0.05 0.03 0.08 0.00 0.07 0.02 -0.03 0.01 -0.01 -0.03 0.01 0.18 0.09 -0.26 -0.15 -0.12 0.25 0.19 0.13 -0.30 -0.14 -0.09 0.22 -0.04 0.01 0.05 0.06 0.02 -0.04 -0.02 -0.08 0.06 0.11 0.08 -0.11 -0.24 0.16 -0.10 -0.11 -0.03 -0.02 0.15 0.07 -0.05 -0.03 0.00 0.00 0.03 0.06 -0.00 -0.05 -0.08 -0.03 -0.08 -0.07 -0.04 0.15 -0.22 0.14 -0.02 0.13 0.00 -0.10 -0.12 -0.08 0.03 0.04 0.06 -0.05 -0.04 -0.04 0.02 0.03 0.07 0.05 0.04 0.06 0.01 0.02 0.07 -0.06 -0.04 -0.04 0.08 0.05 0.03 0.04 0.02 0.05 -0.14 0.13 -0.11 -0.07 -0.03 -0.02 -0.03 -0.03 -0.04 0.08 0.04 0.02 -0.06 -0.02 -0.01 -0.02 -0.02 -0.03 -0.04 -0.01 -0.01 0.16 -0.09 0.15 -0.10 -0.24 -0.06 -0.19 -0.09 -0.17 0.01 0.04 0.06 0.06 0.05 0.07 0.05 0.05 0.06 -0.01 0.01 0.09 0.10 0.06 0.01 0.04 0.02 0.04 -0.30 0.27 -0.24 -0.02 -0.04 -0.06 -0.08 -0.01 0.00 0.00 -0.01 -0.04 0.29 -0.16 0.27 -0.15 -0.00 -0.09 0.11 0.08 -0.05 0.05 0.07 0.02 0.03 0.02 -0.00 -0.01 0.02 -0.00 -0.10 -0.13 -0.06 -0.23 0.18 -0.04 0.23 -0.11 0.06 -0.03 -0.03 -0.03 0.02 -0.01 0.08 -0.05 -0.06 -0.04 0.01 -0.01 0.09 -0.01 -0.02 0.11 0.04 0.02 0.05 -0.08 -0.09 -0.04 0.01 0.00 0.08 0.06 0.04 0.02 0.27 -0.16 0.05 -0.09 -0.03 -0.04 -0.04 -0.11 -0.01 0.05 0.03 0.03 -0.05 0.02 -0.02 -0.00 -0.06 0.01 -0.01 -0.00 0.00 -0.08 0.10 0.01 -0.06 -0.03 -0.01 -0.00 -0.03 -0.07 0.01 -0.01 0.10 0.07 -0.03 0.08 -0.04 -0.04 0.15 0.05 0.03 0.04 -0.00 -0.01 0.09 0.09 0.06 -0.02 0.48 -0.32 0.09 -0.03 -0.15 -0.02 -0.05 0.06 -0.03 0.04 -0.07 0.02 -0.19 0.19 -0.00 -0.02 -0.08 0.03 0.07 0.00 -0.05 0.00 -0.11 0.16 -0.04 0.05 -0.02 0.01 -0.04 0.05 0.06 -0.05 -0.05 -0.08 0.02 0.03 -0.16 0.10 0.00 0.01 -0.05 0.04 -0.04 0.12 -0.07 0.01 -0.03 -0.01 -0.05 0.08 -0.02 -0.10 0.02 0.11 0.01 0.09 -0.13 0.10 -0.02 -0.07 -0.08 -0.00 0.11 0.04 0.06 -0.13 -0.05 0.01 0.03 0.05 -0.04 -0.02 0.18 0.03 -0.12 -0.00 0.02 -0.02 0.03 -0.05 0.03 0.17 0.02 -0.08 0.08 -0.04 0.02 -0.17 0.10 0.01 -0.00 -0.03 0.05 0.02 -0.05 0.05 -0.00 0.12 -0.14 -0.07 0.20 -0.05 -0.16 0.01 0.20 0.05 0.12 -0.22 -0.12 -0.04 0.21 0.09 0.08 -0.23 -0.01 -0.02 0.03 0.23 0.05 -0.18 -0.03 -0.08 0.10 0.21 0.04 -0.10 -0.25 0.16 -0.01 -0.06 -0.09 0.20 0.04 0.06 -0.11 -0.04 0.03 -0.06 0.01 -0.09 -0.03 0.02 0.07 -0.06 0.03 0.12 0.03 0.10 0.01 -0.08 0.10 -0.06 -0.05 0.04 0.09 -0.04 0.01 -0.06 0.01 0.02 0.05 -0.01 -0.03 -0.06 0.04 -0.14 -0.14 0.17 0.07 0.02 -0.07 -0.01 0.08 0.05 -0.14 -0.11 0.15 0.07 0.04 -0.11 0.03 0.02 -0.04 -0.04 0.00 0.09 -0.02 0.10 0.01 -0.02 -0.01 -0.01 -0.05 -0.01 0.06 -0.04 0.08 -0.02 -0.04 0.03 -0.00 0.14 -0.06 -0.07 0.06 0.11 -0.05 0.06 0.08 -0.02 0.02 -0.06 0.01 0.04 -0.05 0.03 -0.23 -0.20 0.28 0.15 0.06 -0.16 -0.23 -0.16 0.23 0.17 0.12 -0.22 -0.01 0.04 -0.02 -0.01 0.14 -0.00 -0.07 -0.07 0.08 -0.04 0.11 -0.05 0.20 -0.12 -0.08 -0.10 -0.02 -0.09 -0.02 0.01 -0.02 0.07 0.03 0.05 -0.02 0.06 0.01 0.09 0.12 0.07 -0.02 -0.08 -0.03 0.20 0.04 -0.04 -0.09 -0.03 -0.00 0.14 0.21 0.14 -0.03 -0.03 0.01 0.03 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.03 0.01 -0.01 -0.01 -0.01 -0.04 -0.10 -0.03 -0.04 -0.02 0.01 -0.01 -0.00 -0.02 -0.08 0.08 0.10 -0.04 -0.05 -0.04 -0.02 -0.13 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 -0.10 0.03 0.01 -0.04 0.02 0.10 -0.06 -0.08 0.13 0.46 0.11 0.31 0.15 0.33 -0.07 -0.03 0.04 -0.00 -0.06 0.00 -0.04 -0.04 0.02 0.00 -0.00 -0.02 -0.05 -0.03 0.01 0.00 0.01 -0.03 -0.20 0.13 0.18 -0.01 -0.16 -0.00 -0.02 0.03 -0.02 0.04 -0.11 0.06 0.15 -0.14 -0.17 -0.11 -0.06 0.08 -0.12 -0.01 0.09 -0.02 0.01 -0.00 0.06 0.09 0.06 -0.02 -0.03 0.03 -0.05 -0.04 0.03 -0.04 -0.02 0.04 -0.01 -0.00 0.03 -0.03 -0.03 0.02 0.05 -0.06 -0.01 -0.00 0.01 0.04 0.16 0.02 -0.15 0.11 -0.00 -0.13 0.25 0.10 -0.24 -0.04 -0.03 0.03 0.07 0.01 -0.12 0.22 0.12 -0.24 -0.01 -0.02 0.02 -0.03 -0.01 0.01 -0.06 -0.04 0.05 0.10 0.06 -0.13 -0.01 0.01 -0.01 -0.06 -0.04 0.04 -0.03 -0.00 0.01 -0.03 -0.00 0.05 -0.02 -0.07 0.02 -0.07 -0.02 -0.01 -0.02 -0.07 0.10 0.02 -0.21 -0.07 0.07 -0.05 -0.09 0.32 0.13 -0.29 -0.00 -0.03 -0.06 0.27 0.18 -0.28 0.00 -0.02 0.01 -0.08 -0.06 0.07 -0.00 0.02 -0.02 -0.07 -0.05 0.07 -0.04 0.01 0.06 0.03 -0.06 0.07 0.10 -0.10 0.05 0.08 0.03 -0.01 -0.06 -0.09 -0.04 -0.00 0.03 -0.07 0.01 -0.01 0.00 0.02 0.02 -0.06 0.06 0.01 -0.06 0.02 -0.01 -0.06 -0.05 0.17 -0.06 0.00 -0.04 -0.02 -0.09 0.20 -0.05 -0.04 0.21 -0.01 -0.10 0.14 -0.09 -0.02 -0.05 0.05 0.01 0.15 0.02 -0.06 0.08 -0.08 0.02 0.02 -0.07 -0.00 -0.04 0.03 -0.09 -0.14 0.15 -0.00 0.07 -0.02 0.01 -0.03 0.02 -0.12 -0.16 0.18 -0.03 -0.08 0.08 0.05 0.00 -0.05 0.04 -0.01 -0.07 0.05 -0.01 -0.08 0.07 0.20 -0.08 -0.10 0.22 -0.06 -0.03 0.26 0.02 -0.14 0.14 -0.13 0.06 0.15 0.06 -0.07 0.02 -0.12 0.02 0.03 -0.08 -0.13 -0.18 0.20 0.05 0.02 -0.03 -0.18 -0.22 0.25 0.07 -0.01 -0.04 0.15 -0.06 0.08 -0.07 0.03 -0.10 0.12 0.05 -0.01 0.02 0.41 -0.05 -0.01 -0.07 -0.06 0.05 0.04 -0.10 -0.05 -0.04 0.00 0.03 0.05 -0.04 -0.06 -0.06 -0.08 -0.05 -0.03 -0.02 0.04 0.08 -0.08 -0.02 -0.08 -0.00 -0.07 -0.11 0.03 -0.04 -0.09 0.02 0.02 0.00 0.01 -0.10 -0.11 0.04 -0.06 -0.08 0.03 0.04 -0.02 -0.08 0.01 -0.04 0.04 -0.05 -0.10 0.12 -0.08 -0.08 0.01 -0.02 -0.08 0.07 -0.10 -0.15 0.18 -0.04 -0.11 0.11 -0.03 0.04 0.02 -0.05 -0.19 -0.07 -0.19 -0.02 -0.15 -0.27 -0.08 0.07 0.10 -0.15 -0.02 -0.07 -0.12 0.03 -0.02 -0.09 0.01 -0.12 -0.12 0.05 -0.05 -0.06 0.04 0.08 -0.03 -0.14 -0.06 -0.11 0.13 -0.01 -0.06 0.05 -0.15 -0.20 0.22 -0.05 0.08 0.07 0.16 -0.10 0.04 -0.03 -0.01 0.01 0.03 -0.01 0.15 -0.06 0.05 0.15 -0.23 0.21 -0.16 -0.18 -0.14 0.09 -0.08 0.10 -0.10 0.17 -0.05 -0.05 -0.08 0.07 -0.08 -0.09 -0.04 0.09 -0.11 -0.04 0.10 -0.03 -0.02 0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.08 -0.07 0.02 0.02 0.02 -0.05 0.01 0.01 -0.03 -0.08 0.12 -0.13 -0.00 -0.03 -0.05 0.03 -0.01 -0.05 0.02 0.01 -0.04 0.05 0.03 -0.13 0.12 0.06 -0.15 0.10 0.04 -0.12 0.16 -0.05 -0.04 0.02 0.05 -0.15 -0.00 0.05 -0.12 -0.12 -0.05 0.12 -0.11 -0.10 0.07 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 0.04 0.03 -0.06 0.02 0.01 -0.04 -0.14 0.17 -0.17 0.04 -0.03 -0.05 0.05 0.05 -0.13 0.15 0.10 -0.20 0.32 -0.17 0.02 0.09 0.06 -0.09 -0.01 -0.00 0.02 0.05 0.05 -0.05 -0.01 -0.02 0.02 -0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.03 0.02 -0.03 -0.04 -0.04 0.04 0.01 0.01 -0.01 0.05 0.04 -0.06 -0.01 0.01 -0.01 -0.14 -0.14 0.15 0.06 0.05 -0.07 0.03 0.02 -0.03 -0.25 -0.25 0.28 0.06 0.06 -0.08 -0.10 -0.11 0.11 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.02 0.03 0.00 -0.01 0.00 0.02 0.03 0.03 -0.05 0.00 0.01 0.00 0.07 0.05 -0.09 -0.01 0.01 -0.01 0.16 0.15 -0.19 -0.34 -0.34 0.39 0.20 0.20 -0.25 0.03 -0.02 0.01 0.21 -0.17 0.06 0.01 0.04 0.07 0.00 0.25 0.20 -0.03 -0.12 -0.18 0.06 -0.05 0.12 0.01 0.12 -0.16 0.02 -0.02 0.08 -0.11 -0.02 0.08 -0.06 0.07 0.05 0.02 -0.07 0.05 -0.07 0.06 -0.16 0.02 -0.04 0.05 0.06 -0.02 0.01 0.05 -0.00 0.04 -0.07 0.05 -0.16 0.09 0.01 -0.03 0.08 0.03 0.00 -0.02 -0.05 0.13 -0.08 -0.00 -0.14 -0.12 0.01 -0.13 0.08 0.04 -0.01 -0.15 -0.03 -0.16 -0.15 -0.06 -0.11 -0.15 -0.02 -0.12 -0.08 -0.01 0.05 -0.17 0.16 0.12 -0.04 0.06 0.13 0.01 -0.07 0.11 0.11 -0.11 0.06 0.05 -0.02 0.02 0.06 -0.01 0.07 0.09 0.02 -0.06 0.09 0.03 -0.00 -0.02 -0.06 0.18 -0.13 0.02 -0.12 -0.14 -0.06 -0.16 -0.19 -0.08 -0.09 -0.12 0.01 0.00 -0.04 0.01 -0.00 0.01 -0.04 0.07 0.04 -0.07 -0.04 -0.08 0.02 -0.07 -0.01 0.01 -0.01 0.09 0.08 -0.09 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.13 -0.18 0.23 -0.03 0.03 -0.07 -0.11 -0.05 0.14 -0.04 -0.00 0.04 -0.04 0.01 0.06 0.07 0.05 -0.04 0.07 0.08 -0.10 0.06 0.08 -0.08 -0.01 0.01 -0.01 0.04 0.02 -0.01 0.07 0.01 0.00 0.08 0.10 -0.10 0.03 -0.00 0.04 0.05 -0.00 0.05 0.05 -0.02 0.05 0.01 0.00 -0.00 -0.05 0.04 -0.01 -0.02 0.02 -0.00 -0.26 -0.19 0.48 0.10 -0.44 0.21 -0.07 -0.02 0.08 -0.06 -0.01 0.12 0.10 0.11 -0.16 0.08 0.10 -0.12 -0.01 0.01 -0.02 0.09 0.00 -0.02 0.01 -0.00 0.07 0.04 -0.01 0.06 0.02 -0.01 0.00 -0.04 -0.02 -0.02 -0.04 0.14 0.03 0.09 -0.06 -0.03 -0.11 -0.06 -0.06 -0.20 0.13 -0.02 0.08 0.10 -0.04 -0.12 0.06 0.01 0.04 -0.06 0.06 -0.10 0.07 0.00 -0.01 0.13 -0.13 -0.06 0.05 -0.01 0.07 -0.04 -0.03 0.12 -0.04 0.03 0.07 -0.07 -0.02 0.08 0.07 -0.07 0.12 -0.10 0.05 0.09 -0.10 0.03 -0.13 0.06 0.02 0.06 0.01 -0.04 0.05 0.00 0.00 0.11 -0.09 0.06 0.03 -0.03 0.03 -0.02 -0.08 0.12 0.01 -0.08 0.09 0.03 -0.06 0.05 -0.07 0.06 -0.02 -0.09 0.06 -0.01 0.06 0.12 -0.37 -0.13 0.37 -0.08 0.13 -0.00 0.03 0.07 -0.06 -0.04 0.13 -0.10 0.07 0.09 -0.14 0.02 -0.19 0.10 0.01 0.07 -0.02 -0.01 0.01 -0.00 0.04 -0.09 -0.13 0.18 0.15 -0.15 0.08 -0.09 -0.08 -0.12 0.06 -0.10 -0.04 0.07 0.04 0.06 0.10 -0.03 0.12 -0.13 0.04 -0.03 0.19 0.24 0.09 -0.11 0.00 0.02 0.03 -0.03 0.03 -0.06 0.02 -0.01 0.08 -0.10 0.06 0.09 0.19 0.12 0.05 0.03 -0.06 -0.04 0.01 -0.08 0.02 0.06 -0.00 0.10 0.10 -0.09 -0.16 0.04 0.00 -0.10 0.08 0.05 -0.07 0.02 -0.02 0.08 -0.03 -0.09 -0.01 0.07 -0.07 -0.16 0.05 0.03 -0.00 -0.10 -0.03 -0.10 -0.05 -0.01 -0.06 -0.11 -0.02 0.00 -0.03 0.06 0.04 -0.22 -0.05 -0.27 0.08 -0.13 0.06 -0.09 0.21 0.05 -0.27 -0.00 -0.04 -0.04 -0.13 0.07 0.07 0.02 -0.21 0.02 -0.00 -0.10 0.13 0.11 -0.09 0.04 -0.05 -0.01 0.11 -0.08 -0.02 -0.15 -0.01 -0.18 -0.08 0.01 0.06 -0.06 0.10 -0.05 -0.04 -0.07 -0.09 0.06 0.01 -0.01 0.07 0.05 -0.10 -0.00 0.15 0.13 -0.12 -0.05 0.11 0.10 0.13 0.08 -0.07 -0.05 0.02 0.08 -0.10 0.07 -0.07 -0.02 -0.12 0.11 0.02 0.09 0.04 0.11 -0.09 -0.03 0.11 -0.00 -0.01 0.10 -0.06 -0.08 0.02 0.04 0.02 -0.00 0.14 -0.02 -0.02 0.09 -0.08 -0.08 0.13 -0.04 -0.10 0.04 -0.03 -0.03 -0.05 0.04 -0.03 0.15 -0.05 -0.08 0.01 -0.04 -0.05 -0.09 -0.02 -0.04 -0.06 -0.03 -0.06 -0.01 0.06 -0.07 0.12 -0.21 -0.03 -0.07 -0.03 -0.09 -0.04 0.11 -0.21 -0.19 0.35 0.08 -0.01 0.03 0.16 -0.14 -0.09 -0.00 0.23 0.00 -0.02 0.10 -0.12 -0.14 0.20 -0.08 -0.14 -0.08 0.08 -0.01 0.04 -0.08 -0.07 -0.13 -0.03 -0.03 -0.09 0.15 -0.05 0.00 0.00 0.01 -0.09 -0.10 -0.06 -0.01 0.00 -0.01 0.15 -0.00 -0.02 -0.07 0.05 0.02 -0.02 -0.03 -0.01 -0.05 0.03 0.02 -0.01 -0.04 0.05 -0.01 0.01 0.00 0.13 0.16 -0.03 0.02 0.01 -0.01 -0.06 -0.03 0.19 -0.10 -0.03 0.12 -0.05 -0.06 0.13 0.01 0.00 -0.01 0.02 0.07 -0.09 0.05 0.03 -0.07 -0.07 0.02 0.04 0.00 0.01 -0.01 0.02 0.00 -0.02 0.06 0.06 -0.20 0.01 0.02 -0.01 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.00 -0.03 0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.27 0.16 -0.36 0.11 0.55 0.09 -0.14 -0.10 0.14 -0.12 -0.09 0.16 0.08 0.09 -0.11 0.08 0.10 -0.07 -0.10 0.04 0.06 0.02 0.01 -0.02 0.02 0.04 -0.03 -0.03 -0.05 0.06 0.04 -0.07 0.03 -0.02 -0.01 -0.05 -0.04 0.01 -0.03 0.10 -0.11 0.06 0.05 -0.01 -0.10 0.02 0.00 0.03 0.00 0.18 0.04 0.01 0.00 0.02 -0.03 -0.02 0.03 -0.06 0.02 -0.04 0.03 0.02 0.01 0.05 0.16 -0.01 -0.03 0.07 0.00 -0.00 0.07 0.03 -0.05 0.01 -0.03 -0.17 -0.04 0.17 0.06 -0.01 0.04 0.02 -0.07 -0.03 -0.01 -0.01 0.04 -0.09 -0.11 0.10 -0.18 -0.06 0.19 0.05 -0.06 -0.01 0.01 -0.04 -0.03 0.06 0.13 -0.12 0.16 0.07 -0.17 -0.02 -0.01 0.01 -0.08 -0.24 -0.00 -0.28 0.08 -0.22 0.01 0.02 0.14 0.12 -0.09 0.00 -0.00 0.11 0.07 -0.11 -0.00 -0.07 0.11 -0.01 0.10 0.01 -0.12 -0.06 -0.01 -0.02 0.07 -0.24 -0.13 0.27 -0.02 -0.04 -0.01 0.07 0.23 -0.25 -0.03 -0.01 -0.01 0.01 -0.00 0.01 -0.10 0.00 -0.09 -0.03 0.03 -0.02 0.08 -0.03 0.02 0.00 0.04 0.02 -0.00 -0.05 -0.03 0.01 0.04 -0.00 -0.02 -0.02 0.02 -0.01 -0.03 -0.02 0.00 -0.03 0.17 -0.01 -0.03 -0.02 -0.03 0.17 -0.01 0.02 0.18 0.03 -0.05 0.04 -0.09 0.05 0.02 -0.06 0.09 -0.02 0.10 0.01 -0.15 -0.01 -0.02 0.02 0.04 0.03 0.04 -0.04 0.06 0.01 -0.06 0.03 -0.16 0.05 -0.01 0.01 0.02 -0.00 -0.03 0.03 -0.04 -0.02 0.06 0.01 -0.01 -0.01 -0.04 -0.11 0.01 -0.02 -0.02 -0.12 -0.02 -0.00 0.49 0.09 -0.36 0.09 0.04 0.26 0.08 -0.17 0.03 -0.20 0.23 -0.00 0.22 -0.01 -0.24 -0.05 -0.04 0.02 0.08 0.08 0.03 -0.08 -0.02 0.00 0.03 0.01 -0.05 0.06 0.02 -0.04 -0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.02 0.00 0.02 -0.00 -0.03 -0.09 -0.08 -0.07 0.05 0.01 -0.01 -0.12 -0.09 0.03 0.06 0.04 -0.00 0.10 0.10 0.10 0.01 -0.01 0.02 0.03 -0.00 -0.00 -0.01 0.03 -0.00 -0.00 0.03 0.01 -0.02 0.01 -0.01 0.01 -0.03 0.02 0.02 -0.00 0.02 0.00 -0.03 -0.01 -0.02 -0.03 -0.11 0.00 -0.02 0.02 -0.02 -0.03 0.02 0.02 -0.02 0.00 0.01 -0.00 0.01 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.01 0.00 0.09 0.20 0.59 -0.04 0.30 0.02 0.54 -0.00 -0.00 0.08 0.05 -0.07 0.01 -0.00 0.05 0.02 -0.04 0.00 -0.03 0.04 -0.00 0.04 -0.00 -0.05 -0.02 0.01 -0.02 -0.22 -0.03 -0.02 0.03 0.01 -0.02 0.01 0.03 0.02 -0.03 0.00 0.03 0.19 0.00 0.10 0.09 -0.04 -0.05 -0.06 0.21 -0.15 0.02 -0.01 -0.05 0.09 0.08 -0.13 -0.02 -0.22 0.03 -0.03 0.06 -0.10 0.01 -0.00 0.07 -0.05 -0.07 0.16 0.01 0.03 0.04 0.06 -0.13 0.10 -0.05 0.06 0.02 0.04 0.03 0.03 -0.01 0.06 0.01 0.02 -0.11 0.12 -0.08 -0.02 0.02 0.02 0.02 0.01 0.03 0.10 -0.07 -0.07 -0.08 0.10 -0.09 0.02 0.11 -0.08 -0.04 -0.02 0.02 -0.10 0.00 -0.11 -0.08 -0.04 0.01 -0.04 -0.14 0.02 -0.03 0.05 -0.00 -0.10 0.44 0.00 0.01 0.11 0.31 0.09 0.05 -0.02 -0.08 0.12 0.06 0.04 0.00 -0.06 0.06 0.02 -0.00 -0.00 0.02 0.02 0.04 0.06 0.05 0.18 -0.10 -0.12 0.09 0.12 -0.16 -0.11 0.07 -0.12 -0.19 -0.03 -0.01 -0.11 0.13 0.03 -0.06 0.22 0.13 0.02 0.03 0.04 0.07 0.00 0.06 0.02 0.03 -0.05 -0.05 0.07 0.00 0.10 -0.08 0.02 -0.04 0.06 -0.00 0.01 -0.04 0.03 0.08 -0.11 0.01 -0.02 -0.04 -0.03 0.05 -0.15 0.01 -0.04 -0.01 -0.03 -0.03 -0.01 0.02 -0.04 0.00 -0.03 0.11 -0.03 0.06 0.02 -0.01 -0.02 -0.03 -0.02 -0.01 -0.06 0.04 0.03 0.09 0.03 0.08 -0.03 0.01 -0.04 0.03 0.00 -0.01 -0.03 -0.16 -0.15 -0.13 -0.14 -0.24 -0.12 -0.17 -0.22 0.02 -0.03 0.00 0.09 -0.11 0.00 0.16 -0.12 -0.06 -0.06 -0.05 0.05 0.05 -0.12 -0.04 -0.05 0.00 0.07 -0.05 -0.00 -0.03 0.03 -0.01 -0.02 -0.05 -0.07 -0.01 -0.10 0.07 0.06 -0.14 0.19 0.04 0.08 -0.36 -0.22 -0.25 -0.10 -0.30 0.07 -0.08 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.03 -0.00 -0.02 -0.01 0.02 -0.00 0.03 0.13 0.08 -0.16 -0.09 -0.07 0.17 0.01 -0.01 0.00 -0.11 -0.07 0.15 0.13 0.08 -0.14 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.00 0.02 0.01 0.00 0.03 0.03 0.27 0.17 -0.37 -0.21 -0.15 0.34 -0.23 -0.15 0.32 0.28 0.20 -0.32 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.02 0.01 -0.07 -0.11 -0.14 -0.03 0.02 0.01 -0.13 0.01 -0.02 0.00 0.02 -0.00 0.11 0.03 -0.04 0.01 0.02 -0.02 0.01 -0.00 -0.01 0.00 -0.04 0.00 -0.01 0.13 0.13 -0.05 -0.10 -0.04 0.14 0.01 0.13 0.09 0.01 0.03 0.26 0.06 0.00 0.06 -0.01 -0.01 0.01 0.09 -0.02 0.05 0.05 0.15 0.00 0.02 -0.00 0.05 0.00 0.01 -0.07 -0.09 0.09 -0.12 -0.01 0.10 -0.02 -0.07 0.05 0.03 0.01 -0.07 0.04 0.04 -0.09 0.01 0.00 -0.02 -0.02 0.03 0.01 0.11 -0.07 0.01 -0.05 0.11 0.01 -0.03 0.22 0.16 0.10 -0.08 -0.08 0.40 0.13 -0.13 0.09 0.15 -0.14 0.07 0.19 0.23 -0.00 0.02 0.00 -0.18 -0.15 0.21 -0.09 -0.20 0.14 0.05 0.02 -0.08 0.02 -0.01 -0.03 -0.01 -0.05 -0.07 -0.02 -0.02 -0.03 0.02 0.00 0.02 -0.02 0.03 -0.09 -0.00 0.01 0.00 -0.04 0.01 0.08 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.04 0.01 -0.00 0.01 0.03 -0.03 -0.12 -0.01 0.02 0.00 0.04 0.03 0.01 0.00 0.05 0.02 -0.00 -0.05 -0.00 0.17 0.01 0.02 0.00 0.02 0.01 0.02 -0.00 0.00 0.01 -0.05 -0.13 0.17 0.08 0.22 -0.06 -0.03 -0.01 0.04 0.14 0.05 -0.10 -0.12 0.02 0.07 -0.06 -0.06 0.04 0.00 -0.00 -0.00 0.01 0.08 0.01 0.16 -0.08 0.06 -0.05 0.00 0.08 0.08 -0.04 0.03 0.05 0.01 -0.04 0.09 0.04 -0.05 0.04 0.04 -0.03 0.04 0.05 0.01 -0.00 0.00 0.02 0.24 0.43 -0.26 0.36 0.23 -0.35 -0.20 0.04 0.04 0.01 -0.01 -0.01 0.02 0.08 0.06 -0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.04 -0.03 0.01 -0.01 -0.01 -0.01 0.09 0.01 -0.06 -0.03 -0.02 0.01 0.01 -0.00 0.00 -0.01 0.05 -0.00 -0.02 0.01 0.02 0.13 0.24 0.07 0.01 -0.01 0.03 0.02 0.00 -0.00 0.04 0.01 -0.01 -0.06 -0.17 -0.01 0.01 0.01 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.18 -0.12 0.12 0.11 -0.11 -0.14 -0.03 -0.01 0.03 0.02 0.09 -0.09 0.05 -0.15 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.06 -0.30 -0.01 -0.35 0.14 -0.18 -0.02 0.01 0.01 -0.01 0.02 0.03 0.04 0.00 -0.03 0.09 0.04 -0.05 0.03 0.03 -0.04 0.03 0.04 0.00 -0.01 0.00 -0.04 0.27 -0.02 -0.32 0.17 0.26 -0.27 0.14 -0.19 0.07 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.03 0.04 0.02 0.01 -0.00 0.00 0.06 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.16 -0.10 0.16 0.00 0.01 -0.07 -0.01 0.00 -0.09 -0.00 0.01 -0.01 0.02 0.01 -0.08 0.00 0.00 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.15 -0.11 0.18 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 0.04 0.01 -0.19 0.02 0.26 0.11 0.19 0.14 -0.33 0.17 0.12 -0.35 0.22 0.15 -0.35 0.20 0.11 -0.37 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.03 -0.01 0.03 -0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.02 -0.01 0.02 0.02 0.03 -0.00 -0.02 0.01 0.06 0.01 0.18 0.01 0.02 0.01 0.19 0.18 -0.15 0.01 0.04 -0.00 -0.01 -0.01 0.01 -0.05 -0.04 -0.04 -0.00 0.01 0.02 -0.17 -0.25 -0.22 0.00 0.01 -0.04 -0.03 -0.01 -0.02 -0.03 -0.02 -0.04 -0.00 0.03 -0.07 -0.02 -0.02 -0.02 -0.04 -0.03 -0.02 -0.01 0.02 0.03 -0.21 -0.16 0.17 0.00 -0.01 -0.04 0.01 -0.00 -0.04 -0.03 0.04 -0.02 -0.04 -0.05 0.06 0.13 0.14 -0.13 0.01 -0.00 -0.01 -0.19 0.34 0.01 0.31 -0.14 0.16 0.09 0.02 -0.13 -0.21 0.12 0.00 -0.06 -0.03 0.03 -0.07 -0.03 -0.02 -0.05 -0.04 0.02 -0.07 -0.07 0.01 -0.03 0.03 0.05 0.01 -0.06 -0.04 -0.01 0.11 -0.05 -0.16 -0.20 0.24 0.03 -0.03 -0.03 0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.06 -0.06 -0.01 -0.01 0.02 -0.00 0.01 0.01 0.00 0.14 0.15 0.10 -0.06 0.05 -0.00 0.02 -0.03 0.02 0.16 -0.16 0.02 -0.03 0.01 0.00 0.07 -0.14 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.16 -0.10 -0.03 0.00 0.00 0.01 -0.00 0.01 0.01 -0.06 0.04 0.01 -0.10 0.10 -0.16 -0.13 -0.08 -0.10 0.00 0.01 -0.00 -0.10 0.17 -0.04 0.04 0.10 -0.04 -0.14 -0.03 0.20 0.01 -0.02 0.01 0.19 -0.11 -0.00 0.25 -0.17 -0.01 -0.06 0.00 0.01 -0.02 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 0.01 0.02 -0.13 0.08 0.01 -0.01 -0.09 -0.22 -0.08 0.39 -0.11 0.34 0.25 -0.20 0.05 -0.05 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 -0.05 0.01 -0.03 0.01 -0.05 0.01 -0.01 -0.00 -0.04 -0.10 0.08 -0.04 0.02 -0.01 0.02 -0.02 0.01 0.14 -0.09 0.04 -0.01 -0.02 -0.02 0.11 0.02 0.09 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 0.02 0.02 0.04 0.07 -0.12 0.02 0.01 0.01 0.02 0.02 0.01 -0.04 0.02 -0.01 -0.11 -0.00 0.01 -0.02 0.08 -0.12 0.01 0.01 0.02 -0.12 0.02 0.07 -0.13 -0.00 0.11 0.11 0.21 -0.14 0.01 -0.01 0.01 0.21 -0.21 0.01 0.05 -0.06 -0.05 -0.06 -0.03 0.06 0.08 -0.10 -0.02 0.03 0.02 0.01 0.03 0.02 0.02 0.03 0.02 -0.01 0.03 0.03 -0.01 -0.08 0.06 -0.02 -0.14 -0.04 0.02 -0.31 -0.07 0.27 -0.37 -0.27 0.44 0.02 -0.02 0.02 -0.00 0.02 0.01 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 -0.03 0.04 -0.03 -0.07 0.05 -0.01 0.02 0.13 0.17 0.08 -0.04 0.00 -0.03 0.04 -0.03 -0.08 0.01 0.02 0.16 -0.13 -0.17 -0.12 -0.10 0.08 -0.10 0.03 -0.02 -0.16 0.02 -0.04 -0.06 0.25 0.15 -0.02 -0.02 -0.03 0.08 -0.14 -0.07 0.18 0.06 0.11 0.08 -0.04 0.01 -0.02 -0.01 -0.04 0.05 -0.07 -0.04 0.06 -0.05 0.11 -0.03 -0.01 -0.01 0.06 -0.09 0.01 0.04 -0.00 -0.01 0.00 0.02 -0.03 -0.07 0.08 0.01 0.02 -0.02 0.06 0.14 -0.13 -0.09 0.14 -0.12 -0.16 -0.09 0.20 -0.02 -0.01 0.28 0.05 0.25 -0.07 -0.16 0.26 0.00 -0.10 0.23 -0.15 0.04 0.07 -0.13 -0.05 -0.07 -0.02 0.03 0.06 -0.14 0.07 -0.01 0.03 -0.03 -0.00 0.02 0.02 0.02 0.03 0.03 -0.03 0.01 -0.01 0.05 0.02 -0.11 -0.13 0.09 -0.03 -0.01 0.14 0.26 0.11 -0.08 0.01 -0.06 0.06 -0.03 -0.06 0.01 0.03 -0.03 0.09 0.10 -0.12 -0.10 0.14 0.07 -0.02 0.03 0.10 -0.01 0.03 0.03 -0.20 -0.11 -0.03 -0.02 -0.03 -0.06 0.12 0.05 -0.14 -0.05 -0.10 0.12 -0.08 0.02 -0.01 0.01 -0.07 0.09 -0.07 -0.07 -0.06 0.02 -0.08 -0.06 -0.03 -0.00 0.06 -0.13 0.03 0.08 0.02 -0.04 -0.01 0.02 -0.02 -0.00 0.06 -0.02 0.04 -0.02 0.03 -0.07 0.08 0.14 0.09 0.02 0.11 0.06 -0.14 -0.01 -0.00 -0.22 -0.07 -0.15 0.08 0.08 -0.17 0.00 0.02 0.36 -0.26 0.07 0.10 -0.16 -0.06 -0.16 -0.07 0.10 0.02 -0.23 0.16 -0.02 0.03 -0.02 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.01 0.00 -0.00 0.01 0.00 0.04 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.02 -0.03 0.00 -0.19 -0.22 -0.00 -0.02 -0.03 -0.04 -0.11 -0.06 0.24 -0.02 0.24 -0.09 -0.05 -0.00 -0.00 0.01 0.00 0.16 0.20 0.16 -0.14 0.14 -0.10 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.02 -0.01 0.02 0.01 0.11 0.17 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.04 0.06 -0.02 0.02 0.00 0.00 -0.01 -0.20 -0.17 -0.05 -0.23 -0.25 0.29 0.12 0.25 0.12 0.00 0.06 0.17 0.26 -0.05 -0.03 0.18 -0.27 0.02 -0.02 0.03 0.02 -0.01 0.02 0.01 0.01 -0.03 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.04 0.03 -0.01 0.00 0.01 -0.02 0.19 -0.17 0.08 -0.07 0.10 0.11 -0.08 0.09 -0.06 0.15 -0.09 0.01 -0.03 -0.04 0.06 0.02 0.00 -0.00 -0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.04 0.05 0.04 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.14 0.14 -0.06 -0.03 0.04 -0.04 0.17 -0.01 0.10 -0.01 -0.00 -0.00 -0.10 -0.04 -0.09 0.10 -0.13 0.01 0.07 -0.06 -0.04 -0.01 0.04 -0.04 -0.11 0.01 0.11 -0.03 -0.04 0.13 0.01 0.00 0.02 0.04 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.00 0.00 -0.02 -0.53 0.44 -0.20 0.18 -0.07 0.10 -0.14 -0.05 -0.04 -0.00 -0.14 0.01 -0.12 0.12 -0.07 -0.00 -0.04 -0.03 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.03 -0.03 0.07 -0.06 -0.04 0.02 -0.01 -0.06 0.02 0.05 -0.15 0.06 0.02 0.17 -0.02 -0.11 -0.11 0.02 0.02 0.12 0.01 -0.08 -0.02 -0.01 -0.00 0.00 -0.01 -0.03 0.02 0.05 0.01 -0.02 0.10 0.07 -0.00 -0.05 0.00 0.02 0.01 0.05 0.05 -0.09 0.04 -0.09 0.12 0.00 0.20 0.04 0.20 0.03 0.02 -0.00 -0.19 0.01 -0.15 0.09 -0.10 -0.00 0.03 -0.06 -0.04 0.05 -0.09 0.08 0.20 -0.03 -0.13 0.19 -0.02 -0.15 -0.10 0.02 -0.05 -0.12 0.06 0.02 0.00 0.01 -0.01 0.02 0.05 0.03 -0.04 -0.07 0.03 -0.01 -0.02 0.08 0.24 -0.26 0.17 0.18 0.04 0.23 -0.21 0.03 -0.13 -0.07 -0.06 -0.07 0.26 -0.26 0.13 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.09 -0.10 0.06 -0.00 0.00 0.01 -0.19 0.15 -0.09 -0.15 0.14 -0.08 -0.06 -0.02 0.09 0.08 -0.01 -0.01 -0.04 0.01 0.03 0.02 0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.00 -0.00 -0.01 -0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.03 0.08 -0.02 -0.01 0.02 -0.03 -0.00 -0.03 -0.01 -0.03 -0.03 -0.02 0.00 0.04 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.22 -0.13 0.02 -0.12 -0.02 0.13 -0.09 -0.01 0.10 0.06 -0.01 0.06 0.09 -0.05 -0.02 -0.02 -0.02 0.00 -0.02 -0.04 -0.02 0.04 0.05 -0.03 0.03 0.02 -0.06 0.19 -0.09 -0.04 -0.02 -0.01 -0.04 0.04 -0.01 0.02 0.02 0.01 0.01 0.64 -0.44 0.14 0.00 -0.02 -0.02 0.02 0.03 0.03 0.01 -0.01 -0.00 -0.10 0.01 0.03 -0.06 0.04 -0.02 0.04 -0.04 -0.05 0.05 -0.04 0.01 0.02 -0.01 0.00 0.03 -0.04 0.03 0.27 0.01 -0.03 0.03 0.01 0.00 0.13 0.10 -0.04 -0.11 0.01 0.09 -0.03 -0.16 0.05 0.05 0.06 -0.01 -0.01 0.12 -0.08 0.05 -0.05 -0.12 0.01 -0.00 0.00 -0.08 0.04 0.06 0.03 0.01 0.10 -0.15 -0.12 0.03 -0.08 0.05 -0.06 0.02 0.00 -0.03 -0.04 -0.02 0.02 -0.03 0.03 -0.01 0.06 -0.06 0.00 0.02 -0.03 -0.01 0.14 0.01 0.29 0.28 -0.27 -0.11 -0.16 -0.11 0.06 -0.14 -0.19 0.03 0.18 0.22 -0.20 0.19 0.11 -0.24 0.04 -0.03 0.01 -0.02 0.02 0.15 -0.03 0.11 -0.13 -0.01 0.04 -0.08 -0.10 0.08 -0.03 0.01 -0.03 -0.02 -0.01 -0.01 -0.01 0.02 -0.02 -0.00 0.02 0.00 -0.03 -0.08 -0.00 0.04 0.06 -0.08 -0.03 0.04 -0.02 -0.06 0.04 0.03 -0.06 -0.09 -0.07 0.20 0.03 -0.05 -0.00 -0.05 0.02 0.12 -0.09 -0.06 0.09 0.06 0.03 -0.05 0.02 0.05 -0.07 0.16 0.13 -0.10 -0.02 -0.04 0.08 -0.07 -0.01 0.05 0.04 0.03 -0.01 -0.15 0.00 0.14 -0.00 -0.02 0.11 0.09 0.06 -0.07 -0.08 0.10 -0.08 0.05 0.04 -0.09 -0.11 -0.03 0.06 0.03 0.04 -0.08 -0.05 -0.12 0.18 -0.14 -0.06 0.16 0.08 -0.05 -0.12 0.07 0.13 0.06 0.14 0.11 -0.14 0.12 0.11 -0.17 -0.09 -0.08 0.15 -0.13 -0.09 0.10 0.12 0.00 -0.09 -0.21 -0.10 0.34 0.06 0.24 -0.25 -0.00 0.03 -0.08 0.01 0.07 -0.06 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.11 0.02 0.04 0.02 0.01 -0.02 -0.00 0.02 -0.02 -0.01 -0.00 0.02 -0.01 -0.01 0.02 0.04 0.02 -0.07 0.28 -0.12 -0.05 0.03 -0.01 -0.06 -0.10 -0.06 0.18 0.03 0.10 -0.06 0.04 -0.00 -0.10 -0.07 -0.05 0.07 -0.08 0.03 0.11 -0.09 -0.09 0.05 -0.01 -0.01 0.01 0.05 0.03 -0.06 0.01 0.02 -0.02 0.08 0.04 -0.17 0.00 -0.03 0.02 -0.03 -0.02 0.04 0.04 0.02 -0.03 -0.02 -0.01 0.03 0.03 0.02 -0.06 0.06 0.01 -0.07 0.26 -0.12 -0.07 0.31 0.05 0.02 0.19 0.19 -0.29 0.18 0.11 -0.38 -0.06 0.01 0.20 -0.13 -0.11 0.10 -0.03 -0.01 0.04 0.13 0.10 -0.15 -0.07 -0.10 0.10 0.00 0.01 -0.00 -0.02 -0.02 0.02 0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 -0.08 0.00 0.04 0.13 -0.04 -0.13 0.03 -0.02 -0.05 0.03 0.02 -0.05 -0.11 -0.04 0.16 -0.03 0.01 0.01 -0.02 0.01 0.02 0.00 -0.00 -0.03 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.09 -0.15 0.23 0.02 -0.01 -0.01 -0.00 0.02 -0.01 0.03 0.03 -0.01 0.07 0.22 -0.05 0.06 0.05 0.02 0.00 0.00 0.03 -0.12 0.04 0.02 -0.09 -0.09 0.04 -0.01 0.12 -0.09 0.02 0.03 -0.06 -0.09 -0.08 0.16 -0.17 -0.03 0.14 0.02 0.01 -0.04 -0.07 0.05 0.01 -0.01 -0.02 0.05 -0.02 -0.00 0.05 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.10 0.00 -0.07 0.33 0.46 -0.32 -0.25 -0.14 0.19 0.04 0.08 -0.15 0.01 0.06 -0.05 0.01 -0.06 -0.04 0.00 0.00 0.00 0.05 -0.05 -0.00 0.00 0.01 -0.02 0.16 -0.05 -0.03 0.05 -0.02 0.11 -0.05 0.02 0.04 -0.04 -0.02 0.04 -0.08 0.25 -0.24 -0.01 0.01 -0.01 -0.07 -0.09 0.08 0.00 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.16 -0.06 0.06 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.04 -0.02 0.01 0.19 0.19 0.03 -0.07 -0.06 -0.00 -0.00 -0.01 -0.04 0.18 0.12 -0.02 -0.16 -0.20 -0.22 0.18 -0.00 -0.03 -0.03 0.08 -0.13 0.18 -0.20 -0.05 0.25 -0.21 -0.04 0.00 0.03 0.04 -0.05 -0.02 0.00 0.00 -0.03 0.02 0.00 -0.03 0.01 0.02 -0.00 0.04 0.02 -0.01 -0.22 0.08 0.01 -0.22 0.06 0.16 0.08 0.05 0.02 0.07 -0.32 0.01 -0.00 -0.06 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.09 -0.03 0.07 -0.00 -0.00 0.00 -0.02 -0.02 0.02 0.06 -0.00 -0.05 -0.02 0.05 -0.06 0.01 0.00 -0.00 0.07 -0.02 -0.07 -0.03 0.05 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.02 0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.01 0.00 0.01 -0.03 0.20 -0.02 -0.14 0.06 0.25 0.16 -0.24 -0.18 0.40 -0.24 -0.10 0.29 -0.28 -0.24 0.32 -0.28 -0.17 0.19 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.13 -0.18 -0.10 0.01 0.00 -0.00 -0.01 -0.01 0.04 -0.06 0.16 -0.02 0.11 -0.06 0.01 -0.01 -0.01 0.01 -0.04 0.20 0.01 0.17 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.08 -0.09 -0.04 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.03 0.00 0.02 0.00 -0.18 -0.44 -0.27 0.15 -0.04 -0.26 0.00 0.20 -0.10 -0.16 0.14 -0.07 0.08 0.43 0.06 -0.02 0.32 0.01 -0.00 -0.01 -0.03 -0.03 0.04 0.00 0.00 -0.00 -0.03 -0.03 0.04 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.02 0.04 0.04 0.03 -0.05 0.02 0.02 -0.02 -0.04 -0.02 0.06 0.05 0.03 -0.06 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.01 -0.04 -0.01 0.03 0.01 0.20 0.15 -0.29 -0.27 -0.17 0.37 0.26 0.18 -0.34 -0.30 -0.20 0.40 -0.01 0.00 0.00 0.10 0.09 -0.11 -0.01 -0.01 0.01 0.12 0.11 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.02 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 0.01 0.02 0.01 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.07 -0.06 0.07 -0.01 -0.02 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 0.02 0.02 -0.02 0.06 0.05 -0.07 0.00 0.00 0.01 -0.01 -0.01 0.01 0.06 0.06 -0.07 -0.03 -0.03 0.03 0.00 0.00 -0.01 -0.02 -0.01 0.03 -0.03 -0.00 0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.08 0.05 -0.10 -0.10 -0.06 0.13 0.09 0.06 -0.13 -0.12 -0.08 0.14 0.02 -0.01 -0.01 -0.33 -0.30 0.38 0.03 0.02 -0.03 -0.39 -0.38 0.45 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 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.03 0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.08 0.09 -0.13 0.01 0.03 0.00 -0.02 -0.04 0.04 -0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.02 0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.05 -0.01 0.03 0.03 -0.03 -0.55 -0.51 0.61 -0.08 -0.03 0.08 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.01 -0.14 0.09 0.02 0.03 0.02 -0.02 0.03 -0.01 0.03 0.01 -0.15 0.03 0.00 -0.00 0.00 0.07 0.08 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.07 -0.00 0.02 0.01 0.07 0.00 -0.05 -0.02 0.00 0.00 0.00 0.11 0.06 0.07 0.01 -0.13 -0.10 -0.08 0.05 0.00 0.02 0.04 -0.04 -0.02 0.14 0.03 0.11 -0.18 0.22 -0.00 -0.00 -0.00 -0.03 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 -0.01 0.58 -0.43 0.12 0.00 0.01 -0.04 -0.01 -0.21 0.25 0.12 -0.17 -0.04 0.10 -0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 -0.03 0.01 0.06 -0.04 -0.00 -0.00 -0.01 0.01 0.03 -0.04 0.00 -0.00 0.08 -0.02 -0.00 -0.00 0.00 -0.04 -0.04 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.13 0.10 -0.06 -0.01 -0.01 -0.02 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.04 -0.02 -0.04 -0.00 0.05 0.04 0.03 -0.02 0.00 -0.05 0.01 0.01 -0.00 -0.08 -0.00 -0.08 0.11 -0.12 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.71 -0.54 0.16 0.00 0.00 0.01 -0.04 0.05 -0.06 -0.05 0.07 0.02 0.18 -0.16 0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.05 -0.12 -0.08 0.05 -0.03 0.00 0.06 0.04 -0.15 -0.06 0.05 0.35 -0.05 0.02 -0.06 -0.01 0.05 -0.06 0.01 -0.03 0.03 -0.04 -0.02 0.04 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.02 -0.00 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.19 -0.24 0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.03 -0.00 0.04 0.04 0.02 -0.02 0.00 0.26 0.28 -0.07 -0.01 0.06 -0.09 -0.06 0.02 0.04 -0.16 0.04 0.19 0.15 -0.19 -0.09 -0.00 -0.02 0.00 -0.00 -0.01 0.02 -0.09 -0.06 0.10 -0.07 -0.04 0.13 -0.09 -0.24 -0.27 0.00 -0.00 0.00 -0.05 0.03 -0.03 -0.02 0.07 0.01 0.15 0.30 -0.30 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.05 0.05 0.02 0.02 0.01 -0.12 0.13 -0.03 -0.00 0.01 0.08 0.04 -0.08 -0.02 0.01 0.02 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.02 0.04 -0.05 -0.01 0.02 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.05 0.02 0.00 0.07 -0.15 0.02 -0.05 0.05 -0.11 0.35 -0.08 -0.42 -0.31 0.42 0.22 -0.00 0.03 0.00 -0.01 0.03 -0.04 0.20 0.13 -0.23 0.16 0.10 -0.29 -0.02 -0.04 -0.05 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.02 0.01 -0.07 0.11 -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 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.02 -0.02 0.02 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.12 -0.04 0.00 0.01 -0.00 0.01 -0.01 0.02 0.03 -0.01 -0.04 -0.03 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.02 0.02 0.01 -0.03 -0.19 0.13 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.75 -0.55 0.17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.03 -0.02 0.05 -0.05 0.03 0.05 0.10 0.05 -0.01 -0.02 -0.01 -0.15 -0.10 -0.14 -0.00 -0.03 0.03 0.09 0.07 0.07 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 -0.03 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.02 0.01 0.02 0.02 -0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.05 -0.01 -0.04 0.00 0.05 0.03 0.02 -0.02 0.01 -0.01 -0.03 0.00 -0.13 0.59 -0.24 0.22 -0.23 0.44 0.07 -0.02 -0.10 -0.00 0.12 0.08 -0.08 -0.04 0.11 -0.07 -0.04 0.09 0.10 0.07 -0.12 0.09 0.06 -0.14 0.02 -0.00 0.08 0.02 0.03 -0.04 -0.06 0.03 -0.04 -0.05 0.01 0.07 -0.05 -0.04 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.02 0.01 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 0.06 -0.07 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.05 -0.06 0.07 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.03 0.01 -0.00 -0.03 -0.00 0.02 0.04 -0.01 -0.01 -0.12 -0.08 0.17 -0.11 -0.07 0.15 0.10 0.07 -0.14 0.10 0.07 -0.13 0.00 0.00 -0.00 -0.37 -0.33 0.43 -0.06 -0.05 0.07 0.33 0.32 -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 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.03 -0.04 -0.01 -0.02 -0.01 -0.03 -0.02 0.04 0.05 0.03 -0.07 0.05 0.02 -0.06 0.00 0.01 -0.01 -0.04 -0.03 0.05 -0.03 -0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.00 0.01 0.03 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.08 0.04 -0.03 0.03 -0.07 -0.09 0.02 0.09 0.11 -0.09 -0.05 -0.27 -0.18 0.38 -0.23 -0.16 0.34 0.21 0.15 -0.30 0.21 0.15 -0.25 -0.00 0.00 -0.01 0.18 0.15 -0.20 0.04 0.02 -0.03 -0.15 -0.15 0.17 0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.03 0.07 0.06 0.03 -0.08 0.00 -0.00 0.00 0.05 0.03 -0.06 -0.05 -0.03 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.27 0.19 -0.38 -0.30 -0.20 0.42 -0.23 -0.16 0.32 0.27 0.18 -0.35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.03 0.02 0.10 -0.02 -0.03 0.14 -0.14 -0.27 -0.19 0.04 0.07 0.04 -0.15 0.12 -0.05 -0.01 -0.02 0.04 0.32 -0.13 -0.19 0.03 0.02 -0.01 -0.06 0.04 -0.01 0.02 -0.06 0.01 0.08 -0.02 -0.01 0.03 -0.05 -0.01 -0.04 0.03 -0.02 0.06 0.15 0.18 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 0.02 0.03 -0.06 -0.00 -0.05 0.00 0.05 0.03 0.01 -0.00 0.01 0.04 0.02 -0.11 -0.39 0.17 0.11 -0.16 0.12 -0.01 0.01 -0.02 -0.08 -0.01 0.09 0.07 -0.02 0.11 -0.01 0.11 -0.03 -0.04 0.07 -0.04 0.03 -0.05 0.07 0.04 0.08 0.14 0.25 0.05 0.04 -0.10 -0.07 0.03 -0.05 0.02 0.02 0.08 0.07 0.16 0.25 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.01 -0.03 -0.06 -0.04 0.01 0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.03 0.23 -0.17 0.08 -0.13 0.26 0.02 0.01 -0.00 0.00 -0.10 0.15 0.00 0.12 -0.13 0.04 0.01 0.03 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.11 -0.13 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.04 0.05 -0.01 0.02 -0.00 -0.01 0.08 0.02 0.02 0.02 0.04 0.04 0.20 -0.40 -0.07 -0.35 0.23 -0.09 -0.31 0.13 -0.16 0.11 -0.34 -0.15 0.01 0.03 0.07 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.03 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.05 -0.01 -0.02 -0.04 -0.00 0.10 0.12 0.19 0.13 -0.02 -0.05 -0.07 -0.09 0.11 0.13 -0.00 -0.00 0.02 0.23 -0.14 -0.19 0.01 0.01 -0.00 0.02 -0.02 0.01 -0.01 0.02 0.01 0.05 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.03 -0.11 -0.16 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.00 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 -0.29 -0.18 0.31 -0.49 0.20 0.07 -0.00 -0.00 -0.02 -0.03 0.02 0.02 0.03 -0.03 -0.01 -0.03 0.03 -0.03 -0.04 0.00 -0.03 0.00 -0.04 -0.01 -0.01 -0.09 -0.37 0.05 0.03 -0.07 -0.03 0.02 -0.03 0.02 0.00 0.04 -0.06 -0.09 -0.19 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.06 0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.02 0.02 0.00 0.00 -0.00 -0.04 0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.06 0.25 0.26 -0.13 -0.08 -0.19 0.00 0.01 0.01 -0.07 -0.08 -0.13 0.06 0.08 0.12 0.09 -0.09 0.01 -0.00 0.00 0.00 0.03 -0.05 0.03 0.03 -0.02 -0.04 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.04 -0.31 -0.25 0.16 -0.49 -0.27 0.37 -0.02 0.28 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.07 -0.02 -0.06 -0.02 -0.07 -0.05 -0.00 -0.00 -0.00 -0.08 0.12 0.00 0.10 -0.09 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.17 0.17 0.22 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.02 -0.13 -0.29 -0.23 -0.25 -0.11 -0.24 -0.42 0.11 -0.26 0.06 -0.49 -0.20 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 0.02 0.02 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.07 0.04 -0.11 0.03 -0.07 0.00 -0.00 -0.00 0.01 0.07 0.07 -0.01 -0.10 -0.10 0.25 -0.18 0.06 0.00 0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.32 0.43 0.03 -0.27 0.59 0.26 -0.19 -0.07 -0.20 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.04 0.01 0.00 0.00 -0.00 0.02 0.02 -0.03 0.02 0.09 0.18 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 -0.16 -0.07 0.08 -0.03 -0.05 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.26 0.15 -0.61 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.13 -0.36 -0.53 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.05 0.03 -0.02 0.06 0.01 0.05 -0.02 -0.07 -0.05 0.00 -0.00 0.00 -0.02 -0.05 -0.04 0.07 0.01 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.17 0.03 0.04 -0.07 -0.01 -0.01 0.13 0.37 0.27 -0.31 -0.11 -0.28 -0.38 -0.10 -0.33 0.13 0.39 0.30 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.08 -0.04 -0.05 0.04 -0.01 0.00 -0.00 0.00 -0.04 -0.02 -0.06 0.06 -0.04 0.02 -0.02 0.04 0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.05 -0.01 -0.03 0.01 0.00 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.29 0.50 0.13 -0.10 0.06 -0.03 0.64 -0.25 0.35 -0.00 -0.00 -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 0.14 0.02 0.00 -0.00 -0.00 -0.03 -0.05 -0.03 -0.02 -0.01 0.05 -0.05 -0.04 0.03 -0.01 -0.01 -0.00 0.02 0.04 0.02 0.03 0.00 -0.01 -0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.06 -0.11 -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 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.03 -0.44 0.10 0.30 0.45 -0.13 -0.21 -0.27 -0.09 -0.11 0.31 0.13 0.12 0.00 0.01 -0.01 -0.12 -0.00 -0.11 0.03 0.00 0.02 0.01 0.06 0.04 0.04 -0.04 -0.33 0.03 -0.05 -0.02 -0.01 0.02 0.01 -0.06 0.02 -0.03 -0.03 0.01 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.05 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.00 0.02 -0.02 -0.02 0.01 0.02 0.03 0.02 0.01 0.02 0.00 -0.08 -0.01 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.02 0.02 -0.02 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.16 0.05 0.11 0.15 -0.05 -0.06 0.53 0.18 0.21 -0.52 -0.21 -0.20 0.00 0.05 0.05 0.29 0.01 0.24 -0.06 0.01 -0.03 -0.01 -0.14 -0.07 0.01 -0.02 -0.11 0.01 -0.03 0.01 -0.02 0.03 0.01 -0.06 0.03 -0.03 -0.01 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.00 0.05 0.03 0.03 0.01 0.03 -0.01 0.01 -0.00 -0.04 -0.01 -0.03 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.20 -0.06 -0.07 0.20 0.08 0.08 0.08 0.46 0.27 0.33 0.05 0.25 -0.36 -0.04 -0.29 -0.07 -0.39 -0.25 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 -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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.06 -0.08 -0.00 0.01 0.00 0.15 0.13 0.23 0.04 0.04 0.04 0.01 0.04 0.02 0.01 -0.01 -0.00 -0.01 -0.09 -0.06 -0.08 0.01 -0.05 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 0.01 0.03 -0.01 -0.01 -0.10 -0.09 -0.12 -0.56 -0.25 -0.28 -0.02 -0.22 -0.08 -0.30 -0.00 -0.19 -0.23 -0.13 -0.23 -0.12 -0.18 -0.17 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 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 0.00 -0.00 -0.00 0.08 0.05 -0.11 -0.00 0.00 0.00 -0.04 -0.04 0.05 0.08 0.11 0.04 -0.04 -0.02 0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.05 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.04 -0.03 -0.04 0.00 0.06 -0.15 -0.00 0.10 -0.01 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.12 0.71 0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.04 -0.24 -0.51 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.10 0.08 0.02 0.00 0.01 0.00 0.00 -0.00 -0.01 0.06 -0.03 0.01 0.03 0.01 0.01 -0.09 0.07 -0.08 0.01 -0.04 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.21 -0.17 0.04 -0.01 0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.12 -0.09 0.03 0.04 -0.04 -0.01 0.01 -0.01 0.00 -0.10 0.03 -0.06 -0.03 0.08 0.04 -0.04 0.01 -0.03 0.00 0.00 -0.00 0.06 -0.02 0.01 -0.02 -0.01 -0.03 -0.21 -0.05 -0.04 -0.02 0.01 -0.00 0.00 0.07 0.04 -0.02 0.00 -0.01 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.00 0.03 -0.08 0.01 -0.47 0.65 0.15 -0.25 0.16 -0.08 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 0.05 0.03 -0.09 -0.00 0.00 0.01 0.08 0.06 -0.15 0.01 0.04 0.08 -0.02 -0.03 0.04 0.04 0.02 0.02 -0.00 -0.01 -0.01 0.01 -0.05 -0.01 -0.01 0.02 0.00 -0.02 0.01 -0.02 -0.00 -0.02 -0.02 -0.02 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.10 -0.10 0.07 0.10 0.01 -0.05 -0.32 0.02 0.23 -0.21 -0.04 -0.04 -0.20 -0.04 -0.06 0.00 0.08 0.04 -0.03 0.00 -0.01 0.04 0.02 0.04 0.00 0.00 0.00 -0.05 -0.02 0.13 -0.04 0.09 0.03 0.06 -0.09 -0.03 -0.03 0.01 -0.01 -0.07 0.15 0.75 -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 -0.00 -0.00 -0.02 0.03 0.02 -0.05 0.01 0.02 0.02 -0.00 -0.01 0.01 -0.10 -0.05 -0.06 -0.00 -0.01 0.00 -0.03 0.12 0.02 0.01 -0.04 -0.01 0.05 -0.01 0.04 0.01 0.06 0.06 0.04 -0.03 0.02 -0.01 -0.05 -0.03 -0.01 -0.00 0.01 0.03 -0.02 0.01 -0.01 -0.01 -0.02 -0.04 0.05 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 -0.02 -0.02 0.01 -0.01 -0.03 -0.04 0.02 0.04 -0.02 -0.02 -0.10 0.01 0.07 0.45 0.10 0.08 0.50 0.10 0.14 -0.00 -0.17 -0.10 0.07 -0.01 0.03 -0.09 -0.04 -0.09 -0.00 -0.00 -0.01 -0.02 -0.01 0.04 0.14 -0.30 -0.11 -0.19 0.30 0.10 0.11 -0.05 0.06 -0.02 0.05 0.26 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 -0.03 0.04 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.06 -0.03 -0.03 -0.02 0.02 -0.03 -0.01 0.07 0.01 0.01 -0.02 -0.01 0.03 -0.01 0.02 0.04 -0.15 -0.10 0.03 -0.01 0.01 -0.01 -0.03 -0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.00 0.02 0.01 0.03 -0.02 0.03 -0.00 -0.02 0.04 0.01 0.03 0.01 0.04 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.01 0.03 -0.02 -0.01 0.00 0.24 0.05 0.04 0.33 0.06 0.09 -0.00 -0.09 -0.05 0.04 -0.00 0.01 -0.05 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.27 0.53 0.21 0.23 -0.41 -0.14 -0.26 0.12 -0.12 -0.00 0.01 0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.02 -0.00 0.01 0.01 0.00 0.00 -0.04 0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.21 0.10 0.27 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.23 0.02 -0.19 0.11 -0.25 -0.11 -0.01 0.01 -0.00 0.07 -0.20 -0.11 -0.20 0.06 -0.12 0.14 0.21 0.30 -0.01 -0.01 0.00 0.06 -0.04 -0.01 0.02 0.00 -0.03 -0.08 -0.02 -0.06 -0.01 -0.02 -0.01 0.01 0.04 0.02 -0.03 -0.00 -0.02 0.02 0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.02 -0.19 0.30 0.07 0.14 -0.34 -0.17 -0.27 0.09 -0.17 -0.00 0.01 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.00 -0.04 0.04 -0.01 -0.01 -0.11 -0.06 0.10 0.00 0.07 -0.01 -0.00 -0.01 0.07 -0.02 0.04 0.02 -0.07 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.15 0.17 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.26 -0.08 -0.09 -0.17 0.01 -0.03 0.09 0.39 0.25 -0.38 -0.06 -0.30 0.33 0.01 0.25 -0.02 -0.34 -0.19 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.11 0.08 0.01 -0.01 -0.00 0.06 0.08 -0.01 0.15 0.17 -0.07 0.02 0.06 -0.04 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.12 0.08 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.10 -0.06 -0.29 -0.09 0.21 0.63 -0.05 -0.42 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.03 0.02 -0.03 -0.00 -0.02 0.03 0.00 0.03 -0.00 -0.03 -0.02 -0.14 -0.15 0.14 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.04 0.03 0.25 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.07 0.01 -0.02 -0.00 -0.00 -0.00 0.09 -0.09 0.02 0.01 0.03 0.03 -0.03 -0.01 -0.03 0.00 -0.00 0.00 -0.08 -0.02 -0.07 0.02 0.09 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 -0.03 0.00 0.02 0.51 0.16 0.13 0.24 -0.11 0.01 0.05 0.23 0.16 -0.24 -0.04 -0.21 0.35 0.03 0.27 -0.05 -0.37 -0.23 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.09 -0.06 -0.01 0.01 -0.00 0.04 0.02 -0.10 -0.05 -0.06 0.05 -0.07 0.06 0.05 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.09 0.10 -0.06 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.15 0.02 -0.40 0.06 0.66 -0.10 -0.12 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 -0.06 0.06 0.45 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.02 -0.04 -0.12 -0.23 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.04 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.04 0.01 0.02 -0.01 -0.13 0.04 0.05 -0.00 -0.00 0.00 0.03 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.04 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.06 0.63 -0.37 -0.43 0.37 -0.10 0.13 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.04 -0.03 -0.22 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.05 0.02 -0.03 0.01 0.06 0.11 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.10 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.16 0.16 -0.00 0.12 -0.05 0.07 0.00 -0.00 0.00 0.16 -0.09 0.06 -0.15 0.13 -0.01 -0.03 -0.12 -0.13 -0.00 -0.00 0.00 0.06 -0.07 -0.04 0.09 -0.03 0.02 0.01 0.00 -0.06 0.03 -0.05 -0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.03 0.15 0.15 -0.08 0.37 0.23 0.59 -0.12 0.40 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.02 -0.00 0.00 -0.00 -0.09 0.11 -0.02 0.09 0.06 0.10 -0.05 -0.10 -0.09 0.00 -0.00 -0.00 -0.05 -0.09 -0.08 0.09 0.05 0.09 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.07 0.08 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.30 -0.10 0.21 -0.15 0.35 0.07 0.03 -0.38 -0.17 0.34 -0.07 0.22 0.28 -0.07 0.17 0.04 -0.33 -0.14 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.03 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.04 0.03 -0.09 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.25 -0.56 0.21 0.05 -0.05 0.75 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 -0.00 -0.00 -0.00 0.03 -0.02 0.01 -0.02 -0.02 -0.02 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 0.73 -0.21 0.60 0.11 0.00 0.12 0.06 -0.10 0.01 -0.06 -0.04 0.03 -0.02 -0.02 0.05 0.01 -0.00 -0.00 0.00 -0.00 0.02 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 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.32 -0.00 0.00 -0.00 0.03 -0.02 -0.17 0.05 0.06 -0.03 0.00 -0.03 -0.08 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.10 -0.18 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 0.17 0.44 0.19 -0.41 -0.26 0.02 0.09 0.02 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.15 0.22 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.07 -0.22 -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 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.14 0.08 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 0.05 0.10 0.05 -0.13 -0.05 0.00 0.00 0.00 0.07 -0.15 -0.07 0.09 0.01 0.08 -0.09 0.09 -0.00 0.00 0.00 -0.00 -0.03 0.03 0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.29 0.51 0.14 -0.28 0.45 0.14 -0.37 0.18 -0.16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.02 0.00 -0.00 0.00 -0.06 -0.07 -0.08 -0.04 0.09 0.02 0.09 -0.04 0.04 -0.00 0.00 -0.00 0.14 -0.01 0.09 -0.01 0.16 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.08 -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 0.01 0.02 0.05 0.00 0.03 0.02 -0.12 -0.32 -0.25 -0.34 -0.11 -0.30 -0.37 -0.08 -0.32 -0.11 -0.39 -0.28 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 0.05 0.03 -0.11 0.00 -0.00 0.00 0.01 -0.03 -0.12 0.06 0.03 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 -0.04 0.27 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.06 0.25 -0.10 -0.09 0.08 -0.04 -0.01 0.16 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.17 0.02 -0.58 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.06 -0.27 -0.54 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.20 -0.28 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.15 0.04 0.17 -0.00 0.20 0.17 0.00 -0.01 -0.00 -0.02 -0.19 -0.18 -0.20 -0.06 -0.22 0.16 0.22 0.33 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.28 -0.29 0.02 -0.24 0.16 -0.07 0.30 -0.26 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 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.01 0.00 -0.00 0.00 0.23 -0.27 0.04 -0.09 0.20 0.04 -0.21 0.09 -0.11 0.03 -0.02 0.00 0.21 -0.11 0.10 0.10 -0.20 -0.03 -0.00 -0.00 -0.00 -0.04 0.02 -0.01 -0.03 0.04 0.01 -0.24 0.27 -0.04 0.03 -0.04 -0.01 0.04 -0.03 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.15 0.08 0.22 -0.02 0.03 -0.01 -0.17 -0.17 -0.20 0.21 0.16 0.23 -0.17 -0.17 -0.22 0.17 0.11 0.19 -0.00 -0.00 -0.00 0.02 -0.06 -0.03 -0.02 0.05 0.02 -0.04 0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.04 0.04 -0.01 0.02 -0.02 -0.00 0.04 -0.01 0.02 0.18 -0.14 0.04 -0.04 0.01 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.25 0.14 -0.09 -0.22 0.27 0.03 0.04 -0.04 0.01 0.19 -0.23 -0.04 0.27 -0.17 0.09 -0.11 0.10 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.03 -0.01 0.00 0.00 0.03 0.02 0.03 -0.04 -0.02 -0.04 0.03 0.02 0.04 -0.03 -0.01 -0.02 0.00 0.00 -0.01 0.12 -0.40 -0.20 -0.12 0.30 0.16 -0.31 0.03 -0.23 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.02 0.00 -0.00 0.00 -0.11 -0.15 -0.16 0.09 0.26 0.20 0.22 0.10 0.21 -0.00 0.00 -0.00 -0.16 -0.10 -0.17 -0.09 -0.19 -0.17 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.05 0.08 0.08 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.04 0.03 0.04 0.03 -0.02 -0.41 -0.23 -0.37 0.03 -0.25 0.22 -0.07 0.12 -0.03 0.26 0.11 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.31 0.33 -0.43 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.01 0.01 -0.00 0.01 0.31 -0.35 0.52 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.07 -0.07 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.04 -0.03 0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.15 0.19 0.06 -0.14 0.04 -0.06 -0.05 -0.01 0.02 -0.11 0.01 -0.01 0.01 0.02 0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.08 0.32 -0.05 -0.22 -0.29 0.87 -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 0.02 -0.05 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.37 -0.08 -0.53 0.18 0.73 0.07 -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 -0.01 -0.01 0.01 -0.08 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.06 0.01 0.06 0.00 -0.23 0.91 -0.08 0.08 0.09 -0.30 -0.01 0.00 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.06 -0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.43 0.08 0.61 0.14 0.63 0.05 0.02 -0.09 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.01 0.01 -0.01 0.02 -0.08 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.00 0.00 -0.01 0.16 -0.08 0.08 -0.27 0.86 0.21 -0.03 0.08 0.02 0.24 -0.12 0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.03 -0.03 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.76 -0.37 0.37 0.06 -0.20 -0.05 -0.10 0.29 0.08 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.63 0.13 0.64 0.02 0.00 0.02 0.02 -0.31 -0.24 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.02 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 0.10 -0.10 -0.04 0.13 0.03 -0.24 0.73 0.20 -0.44 0.21 -0.22 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.01 -0.04 -0.01 -0.06 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.16 0.08 -0.08 0.07 -0.24 -0.06 -0.16 0.47 0.13 0.65 -0.31 0.33 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.28 0.05 0.01 0.05 -0.05 0.72 0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.04 0.69 0.15 0.70 0.00 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.06 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.62 0.71 -0.32 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.07 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.54 0.80 0.24 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 31.97207 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 409.99265 0.99995 -0.00615 -0.00756 0.00612 0.99997 -0.00413 0.00758 0.00408 0.99996 asymmetric 1 0.00898 0.00638 0.00508 0.18703 0.13285 0.10593 712387.4 17.70 24.16 40.15 52.30 59.76 65.78 89.67 95.21 133.33 163.11 198.60 218.01 255.16 264.01 294.66 329.70 362.07 400.23 412.17 470.89 507.09 520.92 526.53 559.79 578.94 600.01 617.35 651.87 665.13 717.68 751.20 823.81 841.92 906.77 916.57 931.70 950.45 974.68 989.68 1007.99 1034.00 1049.92 1071.06 1146.24 1179.84 1190.12 1200.38 1202.38 1264.88 1271.32 1284.08 1294.88 1300.93 1309.39 1371.01 1393.64 1397.15 1420.73 1467.72 1475.82 1495.98 1536.71 1574.48 1596.55 1615.59 1638.48 1683.34 1719.96 1723.89 1739.00 1748.96 1781.86 1806.56 1844.74 1847.67 1855.34 1870.83 1903.04 1917.56 1934.99 1992.62 2008.81 2030.43 2054.75 2092.27 2102.11 2137.78 2150.11 2183.54 2213.79 2282.06 2320.07 2321.59 2344.02 2550.62 4392.93 4433.67 4499.03 4501.82 4574.72 4577.15 4592.65 4607.79 4609.47 4617.32 4623.48 4693.84 4704.83 0.271334 0.293907 0.294851 0.214385 -2653.527575 -2653.505002 -2653.504058 -2653.584524 184.429 83.741 169.354 0.000 0.000 0.000 0.889 2.981 43.924 0.889 2.981 36.056 182.652 77.780 89.375 1 0.593 1.987 7.600 2 0.593 1.986 6.981 3 0.593 1.984 5.973 4 0.594 1.982 5.449 5 0.594 1.981 5.185 6 0.595 1.979 4.994 7 0.597 1.972 4.382 8 0.598 1.970 4.264 9 0.602 1.954 3.603 10 0.607 1.938 3.210 11 0.614 1.915 2.831 12 0.619 1.901 2.653 13 0.628 1.870 2.356 14 0.631 1.862 2.293 15 0.640 1.833 2.090 16 0.652 1.797 1.886 17 0.664 1.760 1.719 18 0.679 1.714 1.545 19 0.684 1.699 1.495 20 0.711 1.621 1.273 21 0.729 1.570 1.155 22 0.736 1.550 1.113 23 0.739 1.542 1.097 24 0.757 1.494 1.004 25 0.768 1.465 0.954 26 0.780 1.433 0.902 27 0.790 1.407 0.862 28 0.812 1.354 0.787 29 0.820 1.334 0.759 30 0.854 1.253 0.661 31 0.877 1.201 0.605 32 0.929 1.091 0.499 33 0.942 1.063 0.476 0.245317e-98 -98.610273 -227.058543 0.156536e+27 26.194616 60.315331 0.283571e+11 10.452661 24.068142 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.169175e+08 7.228336 16.643860 F48 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7989087 3.269E-9 4.443E-6 0.271334 0.2939068 -2653.505002 -2653.5040578 -2653.5845235 -9.371216,5.9608676,3.4103484,-10.9124131,-6.2077865,-0.0491367 C01 [X(C17H13Cl3N4S1)] -1.7233998 1.2401527 -2.1909645 -0.1787994 -0.006402 0.3076728 0.0013698 -0.092415 0.0619114 0.297911 0.0164379 -0.9524648 -0.3666769 -0.278197 0.3513889 -0.2981402 -0.4745931 0.3834022 0.38537 0.3915298 -0.6226127 -0.1092704 0.0590525 0.0560343 0.1241711 -0.9959596 -0.4567573 0.0941798 -0.4675753 -0.4047973 -0.4455962 0.0479465 -0.1820947 0.0764143 -0.1841726 -0.008502 -0.5452079 0.3766178 -0.5217967 -0.5308435 0.1314526 -0.5734719 0.174202 -0.2358918 0.0748847 -0.3890136 -0.1010415 -0.4161611 -0.6139908 0.2438674 -0.2650817 0.5006085 -1.9067693 -0.0894646 -0.4045595 -0.1639722 -0.9413263 -0.0574361 -0.0084658 0.2578078 0.014512 -0.3310551 0.1757854 -0.0646699 0.1325619 -0.77113 -0.9788476 -0.1233111 -0.2122488 0.0012705 -0.4419611 0.1106449 -0.0589743 0.0814775 -0.7396722 0.526562 0.2597783 0.4412651 -0.0102668 0.1409126 -0.0705961 0.3124286 -0.0753859 0.4033769 0.3636846 0.3717359 -0.1372657 0.3152215 0.2575233 0.119889 0.1126225 0.1594301 0.0066448 0.712184 -0.5798949 0.6078574 -0.6398856 1.1995339 -0.1374467 0.9494358 -0.2767011 1.1469032 -0.0845986 -0.0017902 -0.0456103 0.0576514 -0.0200817 -0.1611242 -0.272854 -0.2165682 0.0347394 -0.106099 0.0569754 -0.0400692 -0.0205954 0.0251313 0.0470384 -0.0375506 0.0379891 -0.067394 -0.0988443 -0.1015865 -0.094644 -0.0385666 -0.0255315 0.0331635 -0.014438 0.0997543 -0.0111766 0.0968681 -0.0681217 0.0965709 -0.2267933 1.2703937 0.3488507 0.0106555 0.5611944 0.0262053 -0.1959052 -0.0778691 0.0244047 -0.1199442 -0.2096932 0.1570611 0.0265306 0.155965 -0.1317 -0.1969373 -0.0349089 0.0927861 -0.0893599 -0.0356263 0.0702391 0.1045749 0.0551802 -0.2786215 0.5021742 -0.082634 0.3784878 -0.1740206 0.1221202 -0.2212315 0.4534744 -0.0109626 0.7064428 0.1752896 -0.0852322 -0.5620363 0.0392422 -0.0672704 -0.1042848 -0.4098919 -0.0450798 1.2690558 -0.1619152 0.1798477 0.0166199 0.0175898 -0.1988045 0.1108923 -0.0866156 -0.1495343 0.019746 0.3302038 0.3914329 -0.5460232 0.4187451 0.6024953 -0.5525794 -0.55801 -0.5404515 0.8080313 -0.1507707 0.1068524 0.0894789 0.0597419 -0.2344204 -0.1307316 0.068915 -0.1617922 -0.3528365 -0.1284295 0.017188 -0.029086 0.0641728 -0.2405653 -0.1381457 -0.0215393 -0.0814337 -0.076993 -0.019513 -0.0731541 -0.1141877 -0.1024273 1.2043854 0.6056794 -0.1264453 0.6369975 0.4627179 0.4355645 0.0577768 -0.1752127 0.0986696 0.1251484 -0.2041502 -0.2054281 -0.2876008 0.481418 0.0756039 -0.0983314 -0.0595039 0.0180981 0.0668621 0.0578212 -0.0780536 0.027688 -0.0028298 -0.0110057 -0.0543145 -0.0766411 -0.0040545 0.0753964 -0.0254065 0.0083442 -0.1038685 -0.0029921 0.0077154 -0.0792213 0.0679162 -0.0547301 -0.0562136 -0.1113947 0.0590842 -0.0772041 0.0768792 -0.0291905 -0.0248701 -0.0477902 -0.1081361 -0.0093616 0.0691669 -0.0079368 0.0704348 0.0251657 0.1883764 -0.0602873 0.0246748 -0.0173155 -0.0545319 -0.0182888 0.0045052 0.0022975 0.1253572 0.1124506 0.026245 0.114023 0.0215411 0.0849335 -0.044029 0.0945999 -0.0551508 0.0134665 0.1373333 0.0140884 0.090477 0.0101899 0.1114479 -0.0411423 0.103876 -0.0576381 0.0277383 0.1691562 -0.0160746 0.0258185 -0.0250053 -0.0359442 -0.0105258 0.039971 0.0124736 0.1437887 0.0791279 -0.0109746 -0.0056174 -0.0167323 0.1981257 0.0255398 0.0196239 0.0323623 0.1496128 0.1939921 -0.0371459 0.0126706 -0.045523 -0.0041285 0.0404135 0.0289113 0.0143357 0.0973834 0.1789753 -0.0277674 0.0391608 -0.0203947 0.070236 0.0289501 0.0329189 0.0206288 0.128212 0.1715469 -0.0140156 0.0627751 0.0112446 0.118922 -0.0290796 0.0707303 -0.0342606 0.0168001 0.007861 -0.0196695 0.0086941 -0.0127647 0.1814235 0.0335471 0.0025256 0.0208651 0.1248193 341.3024923|7.9893007|460.1926645|-42.6993186|4.726175|425.2731437 -0.000002400 -0.000001987 -0.000001581 -0.000001509 0.000004793 -0.000003168 -0.000002210 0.000003004 0.000003946 0.000009003 -0.000002195 0.000007284 -0.000006783 0.000002187 -0.000000800 0.000000217 -0.000003920 0.000010102 0.000004636 -0.000012261 -0.000004974 0.000006155 -0.000013631 -0.000003487 0.000000863 -0.000003865 0.000001099 -0.000001821 -0.000000150 -0.000002495 -0.000003051 0.000000250 -0.000017574 0.000001416 0.000000694 0.000001828 0.000000417 0.000000469 -0.000000905 -0.000000735 0.000000982 -0.000000906 0.000003057 0.000002070 -0.000011564 -0.000001186 0.000002616 -0.000003353 0.000001417 0.000002556 -0.000000112 -0.000006344 0.000005866 0.000001762 -0.000003818 0.000005142 0.000008756 -0.000000898 -0.000006703 0.000002114 -0.000001523 0.000001876 0.000002308 0.000001455 -0.000000069 -0.000006223 -0.000000681 0.000005743 0.000001888 -0.000001871 -0.000010777 0.000005386 0.000002917 0.000013941 0.000011059 0.000001799 0.000001989 0.000001029 0.000000670 0.000002558 -0.000000216 0.000000743 0.000000287 0.000000800 0.000003677 0.000000249 -0.000001929 -0.000000554 0.000000727 -0.000001863 0.000000016 0.000000221 -0.000000563 -0.000000920 0.000002197 -0.000002248 -0.000002315 0.000001480 -0.000001484 -0.000000027 0.000000249 -0.000000365 0.000000572 -0.000000700 0.000000837 -0.000002614 -0.000000724 0.000002270 0.000001622 -0.000002571 0.000001904 0.000000605 -0.000002595 0.000001437 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.3731032046 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537550044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.500956 0.000000 5.414861 7.737448 0.000000 5.197967 7.133155 7.111929 0.000000 4.910134 8.213480 8.558887 4.008926 0.000000 2.991589 6.510236 5.948551 2.811032 2.745595 0.000000 5.702154 9.370307 8.705860 4.645686 1.361481 3.359077 0.000000 5.220357 8.910458 9.205285 6.063962 2.190903 4.067072 2.262226 0.000000 4.874508 7.621379 8.283643 2.702533 1.447216 2.409603 2.452892 3.595016 0.000000 4.813445 6.059303 6.010489 1.843375 5.394829 3.360424 6.099798 7.217700 4.206917 0.000000 4.005961 6.865874 6.839223 1.795046 2.478509 1.268947 3.224675 4.356538 1.524968 2.935076 0.000000 3.932990 4.550780 5.962452 2.862844 5.596581 3.460415 6.516355 7.173926 4.526965 1.509677 3.331793 0.000000 4.018151 4.024203 7.142970 3.255060 5.370565 3.778549 6.496068 6.894872 4.296008 2.554129 3.498084 1.397607 0.000000 3.716737 4.021645 5.019609 4.074544 6.530891 4.086729 7.381147 7.856793 5.639037 2.497249 4.328451 1.397966 2.405782 0.000000 2.738075 6.308783 4.557159 3.340771 4.088185 1.394042 4.503567 5.158666 3.753290 3.206098 2.389368 3.272152 4.011251 3.455220 0.000000 3.910573 2.731051 7.497432 4.610690 6.127520 4.609029 7.330815 7.332753 5.251344 3.829583 4.571271 2.427758 1.392822 2.786194 4.761555 0.000000 3.602140 2.730512 5.494950 5.227422 7.176704 4.869765 8.134054 8.253785 6.407488 3.792467 5.241338 2.429962 2.790525 1.391994 4.302586 2.425888 0.000000 4.579095 7.914600 8.850265 5.018836 1.342700 3.264667 2.210412 1.326234 2.508860 6.166717 3.360392 6.064184 5.673355 6.856976 4.518519 6.144650 7.263031 0.000000 1.754875 5.476791 4.009615 4.483184 4.972207 2.422851 5.493957 5.643064 4.776733 3.953793 3.526849 3.512343 4.171417 3.211656 1.404342 4.527353 3.658006 5.063422 0.000000 4.025801 7.328964 4.019593 3.505385 4.892802 2.446691 5.018661 6.079638 4.480624 3.278978 3.072466 3.822703 4.853849 3.925130 1.402167 5.763167 5.001541 5.552640 2.400897 0.000000 3.690606 1.768326 6.752509 5.423633 6.977798 5.077701 8.092650 7.993524 6.220143 4.291151 5.322056 2.782650 2.396444 2.393038 4.868214 1.390087 1.389399 6.920251 4.282797 5.806244 0.000000 2.705419 5.798155 2.722279 5.459400 6.294895 3.704490 6.693388 6.870744 6.091860 4.602336 4.756918 4.187942 5.064977 3.459911 2.441976 5.318643 3.810429 6.397474 1.388792 2.789894 4.750910 0.000000 4.534174 7.592412 2.731455 4.682895 6.227791 3.716471 6.299289 7.231339 5.858400 4.035541 4.425498 4.458775 5.650309 4.142059 2.435076 6.418127 5.130470 6.790992 2.779511 1.389077 6.176973 2.426390 0.000000 3.995767 6.881770 1.763487 5.520177 6.812116 4.185149 7.021114 7.563830 6.526700 4.616180 5.096933 4.597741 5.720293 3.907754 2.793852 6.202186 4.571127 7.136982 2.387301 2.394143 5.688487 1.389558 1.390659 0.000000 5.815869 9.693669 9.083596 5.802090 2.091792 4.041240 1.320830 1.362861 3.482263 7.113576 4.212261 7.348452 7.262320 8.084789 5.090090 7.915901 8.685306 2.098827 5.835611 5.729413 8.590208 6.999303 6.903321 7.453614 0.000000 5.901492 8.509005 8.880093 2.729990 2.070317 3.231867 2.633259 4.229178 1.090910 4.490483 2.167610 5.087720 4.927854 6.287957 4.468453 6.010350 7.178288 3.301788 5.632514 4.932002 7.037707 6.882709 6.314791 7.151878 3.843707 0.000000 4.903394 7.087719 8.800641 3.038635 2.068433 2.977091 3.306886 3.940860 1.092076 4.363113 2.137388 4.416716 3.855789 5.590501 4.293597 4.676213 6.197882 2.676210 5.117116 5.186361 5.786970 6.467002 6.522105 7.051579 4.144647 1.762965 0.000000 4.860410 6.501484 5.105120 2.434392 5.751345 3.441602 6.269848 7.457587 4.718576 1.088018 3.292084 2.151149 3.426040 2.594641 2.898081 4.569935 3.980572 6.540796 3.653505 2.573102 4.767984 4.051714 3.105413 3.793566 7.247462 4.998444 5.066754 0.000000 5.836104 6.512319 6.727281 2.316717 6.192161 4.392096 6.895608 8.125482 4.892568 1.094373 3.796133 2.150612 2.993454 3.083977 4.287253 4.254936 4.319643 7.031083 5.017947 4.221400 4.771399 5.572316 4.865204 5.484130 7.984418 5.000205 4.965036 1.759897 0.000000 4.638605 4.868715 7.961804 2.891687 4.920040 3.848979 6.088852 6.607061 3.724505 2.783058 3.246139 2.156978 1.083634 3.393483 4.401277 2.137859 3.874065 5.321852 4.812216 5.221166 3.374313 5.847319 6.195677 6.447627 6.933611 4.233248 3.145609 3.799319 3.080827 0.000000 4.153921 4.870077 4.145730 4.358555 6.976521 4.359403 7.666254 8.291595 6.127441 2.681200 4.691803 2.152507 3.390506 1.083966 3.439958 3.869946 2.140054 7.389663 3.224387 3.545480 3.373410 3.108351 3.448624 3.210514 8.387645 6.708126 6.247179 2.332653 3.233420 4.294274 0.000000 4.471238 2.870307 8.508667 5.222197 6.301408 5.211515 7.588780 7.401517 5.486892 4.706232 5.089974 3.409097 2.154585 3.868677 5.567087 1.082512 3.405420 6.187484 5.346873 6.655139 2.153291 6.225697 7.394913 7.184737 8.107066 6.243427 4.732333 5.530275 5.066692 2.465045 4.952362 0.000000 3.977003 2.871511 5.122273 6.163375 8.021020 5.609137 8.914850 8.948680 7.342606 4.651310 6.123184 3.410861 3.872838 2.154321 4.852803 3.406110 1.082414 8.046180 3.988882 5.449101 2.153696 3.781142 5.316744 4.518836 9.392035 8.136280 7.186849 4.651267 5.163395 4.956328 2.469289 4.298441 0.000000 4.239874 7.131893 8.996446 5.165896 2.128751 3.496002 3.236532 2.154362 2.831271 6.132316 3.593753 5.789888 5.195481 6.559593 4.709019 5.471723 6.793204 1.078560 5.048963 5.901638 6.277455 6.404224 7.099675 7.296988 3.156916 3.742985 2.589836 6.618629 6.975393 4.863701 7.219338 5.383635 7.589614 0.000000 4.882719 8.111437 4.874259 3.118947 4.690134 2.676835 4.657837 6.089507 4.200885 3.312161 2.918849 4.212779 5.197903 4.584018 2.145775 6.277036 5.776365 5.571730 3.382688 1.083053 6.504979 3.872891 2.142978 3.377390 5.535763 4.423411 5.030200 2.660353 4.120344 5.370218 4.239225 7.121343 6.320384 6.047669 0.000000 2.834149 5.466948 2.869575 6.380360 7.061895 4.569954 7.523172 7.441569 6.917396 5.415505 5.646401 4.771269 5.526098 3.839325 3.418393 5.517232 3.813342 7.000645 2.148491 3.871214 4.724771 1.081374 3.408816 2.157771 7.711614 7.774230 7.191680 4.933335 6.345218 6.398621 3.556906 6.376615 3.525281 6.896338 4.954229 0.000000 5.616324 8.523335 2.877123 5.183223 6.959546 4.592283 6.894795 8.024847 6.557159 4.557762 5.154262 5.201163 6.466922 4.904111 3.413687 7.313749 5.965822 7.632603 3.861667 2.149202 7.078515 3.406476 1.082177 2.154907 7.556004 6.874009 7.287792 3.524969 5.228011 6.968417 4.086645 8.312043 6.107861 8.017473 2.471925 4.303472 0.000000 6.602335 10.645426 9.480075 6.657227 3.132255 4.884432 2.099446 2.153490 4.470376 7.966354 5.120829 8.273659 8.271278 8.953108 5.789749 8.936260 9.578547 3.140202 6.520597 6.277848 9.554134 7.575844 7.357922 7.935525 1.078713 4.712676 5.190959 8.004663 8.839669 7.968722 9.174634 9.156430 10.234449 4.169942 6.041450 8.282652 7.924000 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1870320 0.1328459 0.1059252 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= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 669 668 668 669 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79890874773 -2653.79890874794 -0.000000000211 -2653.79890875 2 2.646230746402e+03 -1.182920222769e+04 3.744847606151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT999S Sat Jul 24 19:05:16 2021 GINC-CIBELES06 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF48 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7989087 RMSD=1.776e-09 Dipole=-1.7234,1.2401526,-2.1909646 Quadrupole=-9.3712175,5.9608685,3.410349,-10.9124144,-6.2077879,-0.0491359 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2354374269 -1.3332663732 1.6468888716 0 -4.174326176 -2.1573982887 2.0121185658 0 1.5483828865 -4.0964082005 -2.8209903996 0 -0.3721405929 2.648474201 -1.6387545039 0 1.9884423082 3.2521404072 1.5447534928 0 1.1540435649 1.0641657864 0.1112830222 0 3.267053814 3.4684765553 1.1300465044 0 3.2412808703 2.6300192673 3.2309969223 0 0.863577484 3.3957587892 0.6455941629 0 -1.3068983782 1.1530098701 -2.1752685116 0 0.6517909218 2.1744279558 -0.2426762977 0 -2.0120253159 0.3650652576 -1.0977413272 0 -2.6217987746 0.9668990563 0.0064684027 0 -2.0905952003 -1.0238796892 -1.2354692014 0 1.1875742854 -0.1237272325 -0.6175102202 0 -3.2940373471 0.2030257688 0.9575443529 0 -2.7605214674 -1.8036126474 -0.296925736 0 1.996970848 2.7373839513 2.7848323069 0 0.8551183991 -1.3378276288 0.0050727499 0 1.6791961346 -0.179105361 -1.9294985956 0 -3.351518475 -1.1760571951 0.7927190679 0 0.9578268701 -2.554557551 -0.6565639496 0 1.8006451544 -1.3849597779 -2.6082470795 0 1.4280080884 -2.5597829746 -1.9641474837 0 3.9752755739 3.0888930378 2.1783452875 0 1.0147030974 4.2922994255 0.0427173534 0 -0.0369274009 3.5460243178 1.2448786862 0 -0.6566363562 0.5075759061 -2.7620891825 0 -2.0356693892 1.5965086383 -2.8607274721 0 -2.5688365215 2.0408566575 0.1409028313 0 -1.6039652526 -1.509734033 -2.0733951535 0 -3.755675591 0.6753789055 1.8152180354 0 -2.8007989256 -2.879979527 -0.403843464 0 1.0943427468 2.470436126 3.3114185034 0 1.970810429 0.7427234652 -2.4175533214 0 0.6661566282 -3.4713913797 -0.1628906978 0 2.1760470234 -1.4055668367 -3.6230162794 0 5.0522335993 3.1496516392 2.1879478908 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.3731032046 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537550044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.500956 0.000000 5.414861 7.737448 0.000000 5.197967 7.133155 7.111929 0.000000 4.910134 8.213480 8.558887 4.008926 0.000000 2.991589 6.510236 5.948551 2.811032 2.745595 0.000000 5.702154 9.370307 8.705860 4.645686 1.361481 3.359077 0.000000 5.220357 8.910458 9.205285 6.063962 2.190903 4.067072 2.262226 0.000000 4.874508 7.621379 8.283643 2.702533 1.447216 2.409603 2.452892 3.595016 0.000000 4.813445 6.059303 6.010489 1.843375 5.394829 3.360424 6.099798 7.217700 4.206917 0.000000 4.005961 6.865874 6.839223 1.795046 2.478509 1.268947 3.224675 4.356538 1.524968 2.935076 0.000000 3.932990 4.550780 5.962452 2.862844 5.596581 3.460415 6.516355 7.173926 4.526965 1.509677 3.331793 0.000000 4.018151 4.024203 7.142970 3.255060 5.370565 3.778549 6.496068 6.894872 4.296008 2.554129 3.498084 1.397607 0.000000 3.716737 4.021645 5.019609 4.074544 6.530891 4.086729 7.381147 7.856793 5.639037 2.497249 4.328451 1.397966 2.405782 0.000000 2.738075 6.308783 4.557159 3.340771 4.088185 1.394042 4.503567 5.158666 3.753290 3.206098 2.389368 3.272152 4.011251 3.455220 0.000000 3.910573 2.731051 7.497432 4.610690 6.127520 4.609029 7.330815 7.332753 5.251344 3.829583 4.571271 2.427758 1.392822 2.786194 4.761555 0.000000 3.602140 2.730512 5.494950 5.227422 7.176704 4.869765 8.134054 8.253785 6.407488 3.792467 5.241338 2.429962 2.790525 1.391994 4.302586 2.425888 0.000000 4.579095 7.914600 8.850265 5.018836 1.342700 3.264667 2.210412 1.326234 2.508860 6.166717 3.360392 6.064184 5.673355 6.856976 4.518519 6.144650 7.263031 0.000000 1.754875 5.476791 4.009615 4.483184 4.972207 2.422851 5.493957 5.643064 4.776733 3.953793 3.526849 3.512343 4.171417 3.211656 1.404342 4.527353 3.658006 5.063422 0.000000 4.025801 7.328964 4.019593 3.505385 4.892802 2.446691 5.018661 6.079638 4.480624 3.278978 3.072466 3.822703 4.853849 3.925130 1.402167 5.763167 5.001541 5.552640 2.400897 0.000000 3.690606 1.768326 6.752509 5.423633 6.977798 5.077701 8.092650 7.993524 6.220143 4.291151 5.322056 2.782650 2.396444 2.393038 4.868214 1.390087 1.389399 6.920251 4.282797 5.806244 0.000000 2.705419 5.798155 2.722279 5.459400 6.294895 3.704490 6.693388 6.870744 6.091860 4.602336 4.756918 4.187942 5.064977 3.459911 2.441976 5.318643 3.810429 6.397474 1.388792 2.789894 4.750910 0.000000 4.534174 7.592412 2.731455 4.682895 6.227791 3.716471 6.299289 7.231339 5.858400 4.035541 4.425498 4.458775 5.650309 4.142059 2.435076 6.418127 5.130470 6.790992 2.779511 1.389077 6.176973 2.426390 0.000000 3.995767 6.881770 1.763487 5.520177 6.812116 4.185149 7.021114 7.563830 6.526700 4.616180 5.096933 4.597741 5.720293 3.907754 2.793852 6.202186 4.571127 7.136982 2.387301 2.394143 5.688487 1.389558 1.390659 0.000000 5.815869 9.693669 9.083596 5.802090 2.091792 4.041240 1.320830 1.362861 3.482263 7.113576 4.212261 7.348452 7.262320 8.084789 5.090090 7.915901 8.685306 2.098827 5.835611 5.729413 8.590208 6.999303 6.903321 7.453614 0.000000 5.901492 8.509005 8.880093 2.729990 2.070317 3.231867 2.633259 4.229178 1.090910 4.490483 2.167610 5.087720 4.927854 6.287957 4.468453 6.010350 7.178288 3.301788 5.632514 4.932002 7.037707 6.882709 6.314791 7.151878 3.843707 0.000000 4.903394 7.087719 8.800641 3.038635 2.068433 2.977091 3.306886 3.940860 1.092076 4.363113 2.137388 4.416716 3.855789 5.590501 4.293597 4.676213 6.197882 2.676210 5.117116 5.186361 5.786970 6.467002 6.522105 7.051579 4.144647 1.762965 0.000000 4.860410 6.501484 5.105120 2.434392 5.751345 3.441602 6.269848 7.457587 4.718576 1.088018 3.292084 2.151149 3.426040 2.594641 2.898081 4.569935 3.980572 6.540796 3.653505 2.573102 4.767984 4.051714 3.105413 3.793566 7.247462 4.998444 5.066754 0.000000 5.836104 6.512319 6.727281 2.316717 6.192161 4.392096 6.895608 8.125482 4.892568 1.094373 3.796133 2.150612 2.993454 3.083977 4.287253 4.254936 4.319643 7.031083 5.017947 4.221400 4.771399 5.572316 4.865204 5.484130 7.984418 5.000205 4.965036 1.759897 0.000000 4.638605 4.868715 7.961804 2.891687 4.920040 3.848979 6.088852 6.607061 3.724505 2.783058 3.246139 2.156978 1.083634 3.393483 4.401277 2.137859 3.874065 5.321852 4.812216 5.221166 3.374313 5.847319 6.195677 6.447627 6.933611 4.233248 3.145609 3.799319 3.080827 0.000000 4.153921 4.870077 4.145730 4.358555 6.976521 4.359403 7.666254 8.291595 6.127441 2.681200 4.691803 2.152507 3.390506 1.083966 3.439958 3.869946 2.140054 7.389663 3.224387 3.545480 3.373410 3.108351 3.448624 3.210514 8.387645 6.708126 6.247179 2.332653 3.233420 4.294274 0.000000 4.471238 2.870307 8.508667 5.222197 6.301408 5.211515 7.588780 7.401517 5.486892 4.706232 5.089974 3.409097 2.154585 3.868677 5.567087 1.082512 3.405420 6.187484 5.346873 6.655139 2.153291 6.225697 7.394913 7.184737 8.107066 6.243427 4.732333 5.530275 5.066692 2.465045 4.952362 0.000000 3.977003 2.871511 5.122273 6.163375 8.021020 5.609137 8.914850 8.948680 7.342606 4.651310 6.123184 3.410861 3.872838 2.154321 4.852803 3.406110 1.082414 8.046180 3.988882 5.449101 2.153696 3.781142 5.316744 4.518836 9.392035 8.136280 7.186849 4.651267 5.163395 4.956328 2.469289 4.298441 0.000000 4.239874 7.131893 8.996446 5.165896 2.128751 3.496002 3.236532 2.154362 2.831271 6.132316 3.593753 5.789888 5.195481 6.559593 4.709019 5.471723 6.793204 1.078560 5.048963 5.901638 6.277455 6.404224 7.099675 7.296988 3.156916 3.742985 2.589836 6.618629 6.975393 4.863701 7.219338 5.383635 7.589614 0.000000 4.882719 8.111437 4.874259 3.118947 4.690134 2.676835 4.657837 6.089507 4.200885 3.312161 2.918849 4.212779 5.197903 4.584018 2.145775 6.277036 5.776365 5.571730 3.382688 1.083053 6.504979 3.872891 2.142978 3.377390 5.535763 4.423411 5.030200 2.660353 4.120344 5.370218 4.239225 7.121343 6.320384 6.047669 0.000000 2.834149 5.466948 2.869575 6.380360 7.061895 4.569954 7.523172 7.441569 6.917396 5.415505 5.646401 4.771269 5.526098 3.839325 3.418393 5.517232 3.813342 7.000645 2.148491 3.871214 4.724771 1.081374 3.408816 2.157771 7.711614 7.774230 7.191680 4.933335 6.345218 6.398621 3.556906 6.376615 3.525281 6.896338 4.954229 0.000000 5.616324 8.523335 2.877123 5.183223 6.959546 4.592283 6.894795 8.024847 6.557159 4.557762 5.154262 5.201163 6.466922 4.904111 3.413687 7.313749 5.965822 7.632603 3.861667 2.149202 7.078515 3.406476 1.082177 2.154907 7.556004 6.874009 7.287792 3.524969 5.228011 6.968417 4.086645 8.312043 6.107861 8.017473 2.471925 4.303472 0.000000 6.602335 10.645426 9.480075 6.657227 3.132255 4.884432 2.099446 2.153490 4.470376 7.966354 5.120829 8.273659 8.271278 8.953108 5.789749 8.936260 9.578547 3.140202 6.520597 6.277848 9.554134 7.575844 7.357922 7.935525 1.078713 4.712676 5.190959 8.004663 8.839669 7.968722 9.174634 9.156430 10.234449 4.169942 6.041450 8.282652 7.924000 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1870320 0.1328459 0.1059252 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= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 669 668 668 669 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79890874772 -2653.79890874804 -0.000000000317 -2653.79890875 2 2.646230746402e+03 -1.182920222769e+04 3.744847606151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 3.9643 312.76 0.1688 0.000 105 106 0.68086 -2653.65322501 2 Singlet-A 4.3858 282.70 0.0194 0.000 102 106 0.17689 104 106 0.60029 105 107 0.26257 3 Singlet-A 4.5433 272.90 0.0181 0.000 101 106 0.15457 102 106 0.15851 103 106 0.34861 104 106 -0.23475 105 107 0.49168 4 Singlet-A 4.7233 262.50 0.0332 0.000 102 106 -0.26717 103 106 0.53174 104 106 0.25121 105 107 -0.20135 105 109 0.12052 5 Singlet-A 4.8627 254.97 0.0063 0.000 101 106 -0.19788 102 109 0.11430 103 106 0.11304 104 108 -0.12703 104 109 -0.14273 105 108 0.59824 6 Singlet-A 4.9559 250.18 0.0311 0.000 101 106 -0.14146 102 106 0.40464 104 108 -0.11913 105 107 -0.18211 105 108 -0.15321 105 109 0.47969 7 Singlet-A 4.9799 248.97 0.0233 0.000 101 106 0.17089 102 106 -0.34516 103 106 -0.19151 104 108 0.13462 104 109 0.11104 105 107 0.14345 105 108 0.12421 105 109 0.48067 8 Singlet-A 5.0844 243.85 0.0454 0.000 101 106 0.13568 102 106 0.16553 102 109 -0.10124 104 107 0.54463 104 108 0.10550 104 109 0.12632 105 107 -0.17717 105 108 0.19789 9 Singlet-A 5.2037 238.26 0.0052 0.000 102 106 0.16905 102 109 -0.10849 103 106 0.11763 103 107 0.13804 104 107 -0.35456 104 108 0.35633 104 109 0.19510 105 111 0.19904 105 112 0.17110 10 Singlet-A 5.2269 237.20 0.0160 0.000 101 106 -0.24396 104 107 0.11092 104 108 -0.10247 105 108 -0.14163 105 111 0.52154 105 112 0.24907 PT33570.700S Sat Jul 24 19:40:22 2021 GINC-CIBELES06 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF48 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7989087 RMSD=1.738e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2354374269 -1.3332663732 1.6468888716 0 -4.174326176 -2.1573982887 2.0121185658 0 1.5483828865 -4.0964082005 -2.8209903996 0 -0.3721405929 2.648474201 -1.6387545039 0 1.9884423082 3.2521404072 1.5447534928 0 1.1540435649 1.0641657864 0.1112830222 0 3.267053814 3.4684765553 1.1300465044 0 3.2412808703 2.6300192673 3.2309969223 0 0.863577484 3.3957587892 0.6455941629 0 -1.3068983782 1.1530098701 -2.1752685116 0 0.6517909218 2.1744279558 -0.2426762977 0 -2.0120253159 0.3650652576 -1.0977413272 0 -2.6217987746 0.9668990563 0.0064684027 0 -2.0905952003 -1.0238796892 -1.2354692014 0 1.1875742854 -0.1237272325 -0.6175102202 0 -3.2940373471 0.2030257688 0.9575443529 0 -2.7605214674 -1.8036126474 -0.296925736 0 1.996970848 2.7373839513 2.7848323069 0 0.8551183991 -1.3378276288 0.0050727499 0 1.6791961346 -0.179105361 -1.9294985956 0 -3.351518475 -1.1760571951 0.7927190679 0 0.9578268701 -2.554557551 -0.6565639496 0 1.8006451544 -1.3849597779 -2.6082470795 0 1.4280080884 -2.5597829746 -1.9641474837 0 3.9752755739 3.0888930378 2.1783452875 0 1.0147030974 4.2922994255 0.0427173534 0 -0.0369274009 3.5460243178 1.2448786862 0 -0.6566363562 0.5075759061 -2.7620891825 0 -2.0356693892 1.5965086383 -2.8607274721 0 -2.5688365215 2.0408566575 0.1409028313 0 -1.6039652526 -1.509734033 -2.0733951535 0 -3.755675591 0.6753789055 1.8152180354 0 -2.8007989256 -2.879979527 -0.403843464 0 1.0943427468 2.470436126 3.3114185034 0 1.970810429 0.7427234652 -2.4175533214 0 0.6661566282 -3.4713913797 -0.1628906978 0 2.1760470234 -1.4055668367 -3.6230162794 0 5.0522335993 3.1496516392 2.1879478908 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2784.3731032046 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537550044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.500956 0.000000 5.414861 7.737448 0.000000 5.197967 7.133155 7.111929 0.000000 4.910134 8.213480 8.558887 4.008926 0.000000 2.991589 6.510236 5.948551 2.811032 2.745595 0.000000 5.702154 9.370307 8.705860 4.645686 1.361481 3.359077 0.000000 5.220357 8.910458 9.205285 6.063962 2.190903 4.067072 2.262226 0.000000 4.874508 7.621379 8.283643 2.702533 1.447216 2.409603 2.452892 3.595016 0.000000 4.813445 6.059303 6.010489 1.843375 5.394829 3.360424 6.099798 7.217700 4.206917 0.000000 4.005961 6.865874 6.839223 1.795046 2.478509 1.268947 3.224675 4.356538 1.524968 2.935076 0.000000 3.932990 4.550780 5.962452 2.862844 5.596581 3.460415 6.516355 7.173926 4.526965 1.509677 3.331793 0.000000 4.018151 4.024203 7.142970 3.255060 5.370565 3.778549 6.496068 6.894872 4.296008 2.554129 3.498084 1.397607 0.000000 3.716737 4.021645 5.019609 4.074544 6.530891 4.086729 7.381147 7.856793 5.639037 2.497249 4.328451 1.397966 2.405782 0.000000 2.738075 6.308783 4.557159 3.340771 4.088185 1.394042 4.503567 5.158666 3.753290 3.206098 2.389368 3.272152 4.011251 3.455220 0.000000 3.910573 2.731051 7.497432 4.610690 6.127520 4.609029 7.330815 7.332753 5.251344 3.829583 4.571271 2.427758 1.392822 2.786194 4.761555 0.000000 3.602140 2.730512 5.494950 5.227422 7.176704 4.869765 8.134054 8.253785 6.407488 3.792467 5.241338 2.429962 2.790525 1.391994 4.302586 2.425888 0.000000 4.579095 7.914600 8.850265 5.018836 1.342700 3.264667 2.210412 1.326234 2.508860 6.166717 3.360392 6.064184 5.673355 6.856976 4.518519 6.144650 7.263031 0.000000 1.754875 5.476791 4.009615 4.483184 4.972207 2.422851 5.493957 5.643064 4.776733 3.953793 3.526849 3.512343 4.171417 3.211656 1.404342 4.527353 3.658006 5.063422 0.000000 4.025801 7.328964 4.019593 3.505385 4.892802 2.446691 5.018661 6.079638 4.480624 3.278978 3.072466 3.822703 4.853849 3.925130 1.402167 5.763167 5.001541 5.552640 2.400897 0.000000 3.690606 1.768326 6.752509 5.423633 6.977798 5.077701 8.092650 7.993524 6.220143 4.291151 5.322056 2.782650 2.396444 2.393038 4.868214 1.390087 1.389399 6.920251 4.282797 5.806244 0.000000 2.705419 5.798155 2.722279 5.459400 6.294895 3.704490 6.693388 6.870744 6.091860 4.602336 4.756918 4.187942 5.064977 3.459911 2.441976 5.318643 3.810429 6.397474 1.388792 2.789894 4.750910 0.000000 4.534174 7.592412 2.731455 4.682895 6.227791 3.716471 6.299289 7.231339 5.858400 4.035541 4.425498 4.458775 5.650309 4.142059 2.435076 6.418127 5.130470 6.790992 2.779511 1.389077 6.176973 2.426390 0.000000 3.995767 6.881770 1.763487 5.520177 6.812116 4.185149 7.021114 7.563830 6.526700 4.616180 5.096933 4.597741 5.720293 3.907754 2.793852 6.202186 4.571127 7.136982 2.387301 2.394143 5.688487 1.389558 1.390659 0.000000 5.815869 9.693669 9.083596 5.802090 2.091792 4.041240 1.320830 1.362861 3.482263 7.113576 4.212261 7.348452 7.262320 8.084789 5.090090 7.915901 8.685306 2.098827 5.835611 5.729413 8.590208 6.999303 6.903321 7.453614 0.000000 5.901492 8.509005 8.880093 2.729990 2.070317 3.231867 2.633259 4.229178 1.090910 4.490483 2.167610 5.087720 4.927854 6.287957 4.468453 6.010350 7.178288 3.301788 5.632514 4.932002 7.037707 6.882709 6.314791 7.151878 3.843707 0.000000 4.903394 7.087719 8.800641 3.038635 2.068433 2.977091 3.306886 3.940860 1.092076 4.363113 2.137388 4.416716 3.855789 5.590501 4.293597 4.676213 6.197882 2.676210 5.117116 5.186361 5.786970 6.467002 6.522105 7.051579 4.144647 1.762965 0.000000 4.860410 6.501484 5.105120 2.434392 5.751345 3.441602 6.269848 7.457587 4.718576 1.088018 3.292084 2.151149 3.426040 2.594641 2.898081 4.569935 3.980572 6.540796 3.653505 2.573102 4.767984 4.051714 3.105413 3.793566 7.247462 4.998444 5.066754 0.000000 5.836104 6.512319 6.727281 2.316717 6.192161 4.392096 6.895608 8.125482 4.892568 1.094373 3.796133 2.150612 2.993454 3.083977 4.287253 4.254936 4.319643 7.031083 5.017947 4.221400 4.771399 5.572316 4.865204 5.484130 7.984418 5.000205 4.965036 1.759897 0.000000 4.638605 4.868715 7.961804 2.891687 4.920040 3.848979 6.088852 6.607061 3.724505 2.783058 3.246139 2.156978 1.083634 3.393483 4.401277 2.137859 3.874065 5.321852 4.812216 5.221166 3.374313 5.847319 6.195677 6.447627 6.933611 4.233248 3.145609 3.799319 3.080827 0.000000 4.153921 4.870077 4.145730 4.358555 6.976521 4.359403 7.666254 8.291595 6.127441 2.681200 4.691803 2.152507 3.390506 1.083966 3.439958 3.869946 2.140054 7.389663 3.224387 3.545480 3.373410 3.108351 3.448624 3.210514 8.387645 6.708126 6.247179 2.332653 3.233420 4.294274 0.000000 4.471238 2.870307 8.508667 5.222197 6.301408 5.211515 7.588780 7.401517 5.486892 4.706232 5.089974 3.409097 2.154585 3.868677 5.567087 1.082512 3.405420 6.187484 5.346873 6.655139 2.153291 6.225697 7.394913 7.184737 8.107066 6.243427 4.732333 5.530275 5.066692 2.465045 4.952362 0.000000 3.977003 2.871511 5.122273 6.163375 8.021020 5.609137 8.914850 8.948680 7.342606 4.651310 6.123184 3.410861 3.872838 2.154321 4.852803 3.406110 1.082414 8.046180 3.988882 5.449101 2.153696 3.781142 5.316744 4.518836 9.392035 8.136280 7.186849 4.651267 5.163395 4.956328 2.469289 4.298441 0.000000 4.239874 7.131893 8.996446 5.165896 2.128751 3.496002 3.236532 2.154362 2.831271 6.132316 3.593753 5.789888 5.195481 6.559593 4.709019 5.471723 6.793204 1.078560 5.048963 5.901638 6.277455 6.404224 7.099675 7.296988 3.156916 3.742985 2.589836 6.618629 6.975393 4.863701 7.219338 5.383635 7.589614 0.000000 4.882719 8.111437 4.874259 3.118947 4.690134 2.676835 4.657837 6.089507 4.200885 3.312161 2.918849 4.212779 5.197903 4.584018 2.145775 6.277036 5.776365 5.571730 3.382688 1.083053 6.504979 3.872891 2.142978 3.377390 5.535763 4.423411 5.030200 2.660353 4.120344 5.370218 4.239225 7.121343 6.320384 6.047669 0.000000 2.834149 5.466948 2.869575 6.380360 7.061895 4.569954 7.523172 7.441569 6.917396 5.415505 5.646401 4.771269 5.526098 3.839325 3.418393 5.517232 3.813342 7.000645 2.148491 3.871214 4.724771 1.081374 3.408816 2.157771 7.711614 7.774230 7.191680 4.933335 6.345218 6.398621 3.556906 6.376615 3.525281 6.896338 4.954229 0.000000 5.616324 8.523335 2.877123 5.183223 6.959546 4.592283 6.894795 8.024847 6.557159 4.557762 5.154262 5.201163 6.466922 4.904111 3.413687 7.313749 5.965822 7.632603 3.861667 2.149202 7.078515 3.406476 1.082177 2.154907 7.556004 6.874009 7.287792 3.524969 5.228011 6.968417 4.086645 8.312043 6.107861 8.017473 2.471925 4.303472 0.000000 6.602335 10.645426 9.480075 6.657227 3.132255 4.884432 2.099446 2.153490 4.470376 7.966354 5.120829 8.273659 8.271278 8.953108 5.789749 8.936260 9.578547 3.140202 6.520597 6.277848 9.554134 7.575844 7.357922 7.935525 1.078713 4.712676 5.190959 8.004663 8.839669 7.968722 9.174634 9.156430 10.234449 4.169942 6.041450 8.282652 7.924000 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1870320 0.1328459 0.1059252 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= 1124 RedAO= T EigKep= 1.06D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.14D-07 NBFU= 1119 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= 1245 1245 1245 1245 1245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80276868273 -2653.88125640014 -0.078487717413 -2653.88114552825 0.000110871890 -2653.88180642778 -0.000660899529 -2653.88185413396 -0.000047706187 -2653.88185823086 -0.000004096896 -2653.88185901777 -0.000000786906 -2653.88185903881 -0.000000021048 -2653.88185904829 -0.000000009473 -2653.88185904834 -0.000000000055 -2653.88185904837 -0.000000000030 -2653.88185904832 0.000000000050 -2653.88185905 12 2.645864135120e+03 -1.182941019644e+04 3.745339235882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT28346.600S Sat Jul 24 20:09:58 2021 GINC-CIBELES06 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF48 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.881859 RMSD=5.334e-09 Dipole=-1.7100548,1.2780654,-2.1729756 Quadrupole=-9.0590304,5.7561922,3.3028382,-10.8467626,-5.88904,-0.2178253 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2354374269 -1.3332663732 1.6468888716 0 -4.174326176 -2.1573982887 2.0121185658 0 1.5483828865 -4.0964082005 -2.8209903996 0 -0.3721405929 2.648474201 -1.6387545039 0 1.9884423082 3.2521404072 1.5447534928 0 1.1540435649 1.0641657864 0.1112830222 0 3.267053814 3.4684765553 1.1300465044 0 3.2412808703 2.6300192673 3.2309969223 0 0.863577484 3.3957587892 0.6455941629 0 -1.3068983782 1.1530098701 -2.1752685116 0 0.6517909218 2.1744279558 -0.2426762977 0 -2.0120253159 0.3650652576 -1.0977413272 0 -2.6217987746 0.9668990563 0.0064684027 0 -2.0905952003 -1.0238796892 -1.2354692014 0 1.1875742854 -0.1237272325 -0.6175102202 0 -3.2940373471 0.2030257688 0.9575443529 0 -2.7605214674 -1.8036126474 -0.296925736 0 1.996970848 2.7373839513 2.7848323069 0 0.8551183991 -1.3378276288 0.0050727499 0 1.6791961346 -0.179105361 -1.9294985956 0 -3.351518475 -1.1760571951 0.7927190679 0 0.9578268701 -2.554557551 -0.6565639496 0 1.8006451544 -1.3849597779 -2.6082470795 0 1.4280080884 -2.5597829746 -1.9641474837 0 3.9752755739 3.0888930378 2.1783452875 0 1.0147030974 4.2922994255 0.0427173534 0 -0.0369274009 3.5460243178 1.2448786862 0 -0.6566363562 0.5075759061 -2.7620891825 0 -2.0356693892 1.5965086383 -2.8607274721 0 -2.5688365215 2.0408566575 0.1409028313 0 -1.6039652526 -1.509734033 -2.0733951535 0 -3.755675591 0.6753789055 1.8152180354 0 -2.8007989256 -2.879979527 -0.403843464 0 1.0943427468 2.470436126 3.3114185034 0 1.970810429 0.7427234652 -2.4175533214 0 0.6661566282 -3.4713913797 -0.1628906978 0 2.1760470234 -1.4055668367 -3.6230162794 0 5.0522335993 3.1496516392 2.1879478908