Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization fluquinconazole CONF3 water EM64L-G16RevC.01 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 95 95 614 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C16H8Cl2FN5O)] C1[X(C16H8Cl2FN5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 368.10850319999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9204,-.4253,-2.5192;-5.3989,-1.5363,.2135;5.9403,-2.0066,-.1418;.8593,-2.1955,-.2353;.3094,-.0328,.1522;1.9194,1.6545,.4588;-.3211,2.1975,.5367;-.5269,2.79,1.7233;-2.0573,3.4513,.2175;2.6232,-.632,.0517;.7136,1.2607,.374;1.2361,-1.0606,-.0378;-1.0682,-.3926,.1693;2.911,.7112,.3174;3.647,-1.5666,-.1065;4.2456,1.1136,.4287;-1.7456,-.6218,-1.0221;-1.7355,-.526,1.3745;4.9416,-1.1301,.0076;5.2607,.1975,.2758;-3.0826,-.9758,-1.0194;-3.0751,-.8733,1.3984;-1.2492,2.5998,-.3473;-3.7318,-1.0975,.1994;-1.5742,3.5259,1.4772;3.4277,-2.6057,-.3123;4.4711,2.1505,.6351;-1.2074,-.3589,2.3032;6.2957,.5001,.361;-3.6054,-1.1494,-1.949;-3.5918,-.9716,2.342;-1.2695,2.2817,-1.3782;-2.0117,4.15,2.2394; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499816/Gau-31529.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499816/" chk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/water/CONF3/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fluquinconazole CONF3 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 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7208 1.724 1.3372 1.212 1.3732 1.3969 1.424 1.2714 1.3759 1.3422 1.4052 1.3433 1.3034 1.3027 1.3512 1.4546 1.3992 1.3952 1.3895 1.384 1.3983 1.3709 1.0818 1.3759 1.0811 1.383 1.384 1.0813 1.3914 1.0817 1.3862 1.0806 1.3853 1.0803 1.0791 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 121.3167 121.393 117.2257 117.6681 120.6324 110.0982 129.2111 101.8604 102.6197 119.385 119.6995 120.9076 125.5724 115.4617 118.958 120.3251 125.6162 114.0484 120.2016 120.0794 119.717 121.968 118.8392 119.1891 118.0477 121.0823 120.87 120.2434 119.3623 120.3943 119.5644 119.6358 120.7831 120.3873 119.8347 119.7779 119.1597 118.4026 122.4377 119.1739 120.7215 120.1046 118.4826 120.4775 121.0397 118.9768 120.0595 120.9627 109.8172 123.5991 126.5281 118.8423 119.5074 121.6502 115.6014 121.3046 123.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 21 -1.6028 179.4372 175.394 -3.566 -179.8272 1.278 3.0557 -175.8391 103.7391 -76.7735 -79.1462 100.3412 0.0139 178.9408 1.7691 -178.9383 -177.7619 -0.2922 112.2649 -66.7683 -64.6678 116.299 0.5557 178.002 177.7455 -4.8082 -0.056 -179.8594 -0.5393 -177.8922 0.3791 -179.8214 -178.4363 0.3902 0.5479 179.3745 -1.9564 178.7535 179.072 -0.2182 -178.8816 1.0517 0.0868 -179.9799 -1.6868 179.8043 178.824 0.3151 179.8879 -0.1689 -0.6222 179.321 -179.1956 0.7667 0.1169 -179.9207 -179.9122 0.1496 0.1543 -179.7839 0.1098 -179.9592 -179.8522 0.0789 -178.5309 1.2766 -0.0231 179.7845 0.6294 -179.7268 -179.3138 0.33 179.8117 -0.1198 -0.2496 179.8189 179.9178 0.0355 0.1113 -179.7709 179.7814 -0.3371 0.141 -179.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 639 A 614 A 998 639 2431.0326497318 33 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= 614 RedAO= T EigKep= 1.34D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 8.63D-07 NBFU= 609 Berny optimization. local minimum Step number 27 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00685 0.01063 0.01633 0.01829 0.01897 0.01908 0.02088 0.02114 0.02224 0.02242 0.02273 0.02279 0.02283 0.02288 0.02295 0.02298 0.02314 0.02317 0.02331 0.02378 0.02445 0.02521 0.02623 0.02710 0.02832 0.03639 0.04694 0.05152 0.06829 0.15053 0.15774 0.15980 0.15998 0.16001 0.16002 0.16033 0.16044 0.20107 0.21976 0.22468 0.22891 0.23446 0.23847 0.24126 0.24437 0.24850 0.24905 0.24992 0.25002 0.25025 0.25041 0.25098 0.25680 0.26953 0.28667 0.29410 0.33168 0.34704 0.35787 0.35788 0.35864 0.35877 0.35935 0.35982 0.36160 0.36253 0.37624 0.39468 0.41807 0.42373 0.43209 0.43812 0.44401 0.45108 0.46221 0.46812 0.47099 0.48136 0.48163 0.48404 0.48501 0.49137 0.49688 0.50053 0.51514 0.54671 0.55510 0.56802 0.62121 0.67262 0.80113 0.97235 -1.15614028e-06 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 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 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 3.31027 3.32232 2.56631 2.31533 2.61824 2.66433 2.72182 2.41765 2.62215 2.58683 2.68635 2.55619 2.48902 2.49187 2.58202 2.75695 2.66425 2.64936 2.64046 2.62849 2.65571 2.59737 2.04451 2.61202 2.04579 2.62602 2.62612 2.04534 2.63765 2.04615 2.62797 2.04299 2.62776 2.04403 2.03805 2.03821 2.10975 2.11499 2.05827 2.05115 2.10797 1.91693 2.25497 1.78159 1.80007 2.08734 2.08963 2.10616 2.19716 2.01352 2.07233 2.09991 2.18924 1.99397 2.10606 2.08802 2.08905 2.12693 2.07281 2.08344 2.05619 2.11291 2.11409 2.09734 2.08066 2.10519 2.10303 2.07350 2.10657 2.10366 2.07979 2.09972 2.07431 2.06039 2.14848 2.07476 2.12075 2.08768 2.06548 2.10322 2.11445 2.07097 2.10222 2.10999 1.91685 2.14573 2.22042 2.06985 2.08277 2.13057 2.00925 2.12187 2.15206 0.00188 -3.11927 3.12321 0.00206 3.12567 -0.00533 0.00370 -3.12730 1.81439 -1.31557 -1.34689 1.80634 -0.00358 3.11694 0.00946 -3.13574 -3.07026 -0.00842 1.83525 -1.28745 -1.20948 1.95100 0.01230 3.13494 3.06545 -0.09509 0.00206 -3.13660 -0.01019 -3.13181 0.00505 -3.13953 -3.11953 0.01084 0.01111 3.14148 -0.01345 3.13177 3.13920 0.00124 -3.13209 0.00967 -0.00157 3.14020 0.00295 -3.12512 3.13290 0.00483 3.11824 -0.01674 -0.01183 3.13638 -3.13904 0.00373 -0.00096 -3.14138 -3.14016 0.00170 0.00126 -3.14007 0.00104 -3.14109 3.14144 -0.00069 -3.12374 0.00926 0.00456 3.13756 0.00917 -3.13478 -3.13912 0.00012 3.14040 -0.00066 -0.00145 3.14067 3.13279 -0.00729 -0.00015 -3.14023 -3.13957 0.00050 0.00438 -3.13873 -0.00002 0.00004 0.00007 -0.00001 0.00010 0.00003 -0.00001 0.00004 -0.00001 0.00007 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00006 0.00003 0.00003 0.00005 0.00005 0.00005 0.00001 0.00000 0.00002 0.00001 0.00007 0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00006 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00005 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00000 -0.00001 -0.00002 0.00004 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00012 -0.00002 -0.00001 0.00009 0.00010 0.00014 0.00015 0.00003 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00013 -0.00002 0.00037 0.00036 0.00023 0.00022 0.00001 0.00001 0.00014 0.00013 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00012 -0.00002 -0.00001 0.00009 0.00010 0.00014 0.00015 0.00003 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00013 -0.00002 0.00037 0.00036 0.00023 0.00022 0.00001 0.00001 0.00014 0.00013 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 3.31027 3.32231 2.56630 2.31533 2.61823 2.66433 2.72182 2.41765 2.62215 2.58682 2.68635 2.55619 2.48903 2.49187 2.58202 2.75694 2.66425 2.64936 2.64045 2.62849 2.65570 2.59737 2.04451 2.61202 2.04579 2.62601 2.62612 2.04534 2.63764 2.04615 2.62797 2.04299 2.62776 2.04403 2.03804 2.03821 2.10975 2.11500 2.05827 2.05115 2.10798 1.91693 2.25496 1.78160 1.80007 2.08734 2.08963 2.10616 2.19716 2.01352 2.07233 2.09991 2.18924 1.99398 2.10606 2.08801 2.08905 2.12692 2.07282 2.08344 2.05619 2.11291 2.11409 2.09734 2.08066 2.10519 2.10303 2.07350 2.10657 2.10366 2.07979 2.09972 2.07432 2.06039 2.14848 2.07476 2.12075 2.08768 2.06548 2.10322 2.11445 2.07097 2.10222 2.10999 1.91685 2.14574 2.22042 2.06984 2.08277 2.13057 2.00925 2.12187 2.15206 0.00189 -3.11927 3.12310 0.00194 3.12566 -0.00534 0.00379 -3.12720 1.81453 -1.31542 -1.34686 1.80638 -0.00360 3.11694 0.00948 -3.13572 -3.07039 -0.00844 1.83563 -1.28709 -1.20925 1.95122 0.01231 3.13495 3.06559 -0.09496 0.00208 -3.13661 -0.01018 -3.13180 0.00503 -3.13952 -3.11951 0.01086 0.01111 3.14148 -0.01347 3.13175 3.13920 0.00124 -3.13207 0.00969 -0.00157 3.14019 0.00293 -3.12513 3.13286 0.00481 3.11824 -0.01675 -0.01182 3.13638 -3.13904 0.00373 -0.00097 -3.14138 -3.14016 0.00170 0.00126 -3.14007 0.00104 -3.14109 3.14144 -0.00069 -3.12370 0.00928 0.00457 3.13755 0.00917 -3.13479 -3.13911 0.00012 3.14041 -0.00066 -0.00145 3.14067 3.13278 -0.00729 -0.00014 -3.14021 -3.13958 0.00049 0.00439 -3.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000021 0.000784 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.623007e-08 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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7517 1.7581 1.358 1.2252 1.3855 1.4099 1.4403 1.2794 1.3876 1.3689 1.4216 1.3527 1.3171 1.3186 1.3663 1.4589 1.4099 1.402 1.3973 1.3909 1.4053 1.3745 1.0819 1.3822 1.0826 1.3896 1.3897 1.0823 1.3958 1.0828 1.3907 1.0811 1.3906 1.0817 1.0785 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 120.8798 121.1802 117.9302 117.5224 120.7776 109.832 129.2002 102.0779 103.1364 119.5959 119.7268 120.6744 125.8878 115.3662 118.736 120.3162 125.4345 114.2463 120.6682 119.6348 119.6937 121.8638 118.7636 119.3723 117.8109 121.0606 121.1285 120.1687 119.2128 120.6185 120.4949 118.8029 120.6977 120.5309 119.1629 120.3051 118.8494 118.0518 123.0988 118.8749 121.5099 119.6152 118.3435 120.5056 121.149 118.6579 120.4483 120.8937 109.8276 122.9414 127.2208 118.5935 119.3339 122.0725 115.1218 121.574 123.3039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 0.1077 -178.7207 178.9465 0.1181 179.0878 -0.3054 0.2122 -179.181 103.9569 -75.3764 -77.1711 103.4956 -0.2054 178.5873 0.5421 -179.6647 -175.913 -0.4825 105.1521 -73.7654 -69.2982 111.7842 0.7047 179.619 175.6374 -5.4483 0.118 -179.714 -0.5836 -179.4394 0.2894 -179.8819 -178.736 0.6211 0.6367 179.9938 -0.7705 179.4375 179.8629 0.0709 -179.4557 0.5542 -0.0899 179.92 0.1691 -179.0564 179.502 0.2765 178.662 -0.9589 -0.6779 179.7012 -179.8536 0.2137 -0.055 -179.9878 -179.9177 0.0972 0.0724 -179.9128 0.0593 -179.9714 179.9911 -0.0396 -178.9769 0.5304 0.2615 179.7689 0.5253 -179.6096 -179.8582 0.0069 179.9319 -0.038 -0.0829 179.9473 179.4954 -0.418 -0.0086 -179.922 -179.8844 0.0284 0.2512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0407166471 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9204,-.4253,-2.5192;-5.3989,-1.5363,.2135;5.9403,-2.0066,-.1418;.8593,-2.1955,-.2353;.3094,-.0328,.1522;1.9194,1.6545,.4588;-.3211,2.1975,.5367;-.5269,2.7899,1.7233;-2.0573,3.4513,.2175;2.6232,-.632,.0518;.7136,1.2607,.374;1.2361,-1.0606,-.0378;-1.0683,-.3927,.1693;2.911,.7112,.3173;3.647,-1.5666,-.1065;4.2456,1.1136,.4287;-1.7456,-.6218,-1.0221;-1.7355,-.526,1.3745;4.9416,-1.1301,.0076;5.2607,.1975,.2758;-3.0826,-.9758,-1.0194;-3.075,-.8733,1.3984;-1.2492,2.5998,-.3472;-3.7318,-1.0975,.1994;-1.5742,3.5259,1.4772;3.4277,-2.6057,-.3123;4.4711,2.1505,.6351;-1.2074,-.3589,2.3032;6.2957,.5001,.361;-3.6054,-1.1494,-1.949;-3.5918,-.9716,2.342;-1.2695,2.2817,-1.3782;-2.0117,4.15,2.2394; 0.000000 5.362732 0.000000 7.431171 11.354490 0.000000 3.393718 6.308789 5.085365 0.000000 2.967030 5.903294 5.974066 2.264923 0.000000 4.610742 7.987469 5.470989 4.053170 2.352278 0.000000 4.071432 6.311065 7.572331 4.613855 2.349360 2.306744 0.000000 5.337737 6.688200 8.265012 5.532834 3.336977 2.978750 1.342177 0.000000 4.879584 6.003590 9.689128 6.371650 4.212408 4.370471 2.165207 2.246479 0.000000 4.382981 8.074582 3.595780 2.374536 2.392316 2.426780 4.112267 4.942423 6.213583 0.000000 3.726002 6.723953 6.185446 3.512505 1.373188 1.271364 1.405239 2.387082 3.535672 2.707963 0.000000 3.348361 6.656753 4.799522 1.212036 1.396853 2.843452 3.656483 4.586511 5.591824 1.454629 2.414709 0.000000 2.692775 4.479340 7.198681 2.670061 1.423960 3.633317 2.720679 3.582868 3.969485 3.701115 2.439350 2.408079 0.000000 4.900834 8.609157 4.095563 3.600575 2.710996 1.375903 3.564292 4.256471 5.674725 1.399165 2.265838 2.463923 4.132228 0.000000 5.290123 9.051638 2.335360 2.860709 3.682292 3.698567 5.507094 6.304702 7.604160 1.395176 4.102358 2.464439 4.867018 2.430960 0.000000 6.143774 10.004219 3.596285 4.781003 4.109046 2.388389 4.694819 5.221402 6.725732 2.412723 3.535479 3.741893 5.529272 1.398306 2.797853 0.000000 1.720764 3.963533 7.859102 3.143404 2.439031 4.561458 3.522360 4.545537 4.268945 4.498904 3.397086 3.170435 1.389467 5.025473 5.550792 6.403938 0.000000 3.979406 3.973547 7.962976 3.480166 2.432857 4.353382 3.181200 3.546540 4.154694 4.556277 3.192419 3.333265 1.384044 4.923299 5.678716 6.273468 2.398500 0.000000 6.422234 10.350512 1.337182 4.226031 4.762588 4.134101 6.248903 6.943681 8.367636 2.371637 4.870933 3.706445 6.057057 2.758498 1.370925 2.386586 6.785068 6.842278 0.000000 6.812256 10.799864 2.343981 5.035874 4.958212 3.649725 5.935070 6.504827 8.008986 2.773881 4.670803 4.228321 6.357294 2.405516 2.421144 1.375918 7.172455 7.118808 1.391449 0.000000 2.688398 2.683198 9.123830 4.200050 3.710427 5.841540 4.485164 5.313605 4.709656 5.815654 4.621053 4.429580 2.410485 6.368388 6.816859 7.756555 1.383045 2.783431 8.091070 8.524334 0.000000 4.493449 2.691465 9.215893 4.460518 3.703209 5.676051 4.213834 4.474108 4.597031 5.860226 4.467341 4.547917 2.401879 6.285914 6.923271 7.647200 2.772983 1.384021 8.140426 8.478874 2.419978 0.000000 3.738505 5.885682 8.541084 5.239540 3.099852 3.403485 1.343315 2.201145 1.302720 5.059629 2.483122 4.435139 3.042068 4.616964 6.433471 5.744885 3.328664 3.601589 7.236289 6.966968 4.074018 4.294534 0.000000 3.968177 1.723985 9.720658 4.740486 4.179315 6.291016 4.754276 5.263584 4.847277 6.373745 5.035143 4.973626 2.755360 6.885662 7.400004 8.281272 2.379731 2.385885 8.675524 9.085546 1.386245 1.385349 4.486812 0.000000 5.657799 6.469263 9.470836 6.448918 4.238804 4.092015 2.054113 1.303397 1.351218 6.077704 3.403242 5.588226 4.161931 5.420785 7.463382 6.386550 4.845499 4.056416 8.142031 7.696568 5.364103 4.648816 2.071721 5.259625 0.000000 5.341511 8.906722 2.588587 2.602152 4.069378 4.584636 6.151868 6.992561 8.188636 2.162202 4.773536 2.695591 5.034215 3.415453 1.081773 3.879574 5.585998 5.816301 2.138113 3.400493 6.748376 6.943621 6.998017 7.334503 8.112810 0.000000 6.756739 10.544569 4.477060 5.717603 4.724416 2.605415 4.793489 5.154948 6.669803 3.390810 3.870279 4.607555 6.113053 2.146259 3.878917 1.081076 7.005680 6.799479 3.373058 2.137064 8.340833 8.165214 5.821449 8.833277 6.256693 4.960648 0.000000 4.831398 4.829281 7.731860 3.753398 2.652067 4.151227 3.231303 3.273321 4.426093 4.451643 3.167831 3.455862 2.138693 4.695757 5.552497 5.951202 3.378763 1.081339 6.608620 6.801145 3.864742 2.138071 3.972451 3.368069 3.988535 5.776917 6.428462 0.000000 7.824634 11.871501 2.581281 6.097265 6.013613 4.527002 6.833322 7.324429 8.860149 3.855423 5.633702 5.309867 7.420343 3.391497 3.391946 2.141005 8.236150 8.159679 2.148510 1.081701 9.593522 9.527497 7.863595 10.155216 8.505046 4.280738 2.475491 7.797816 0.000000 2.838801 2.835921 9.752992 4.895329 4.581228 6.647066 5.307255 6.203333 5.315799 6.562542 5.464302 5.205798 3.390711 7.145817 7.494427 8.509565 2.143942 3.864013 8.768116 9.239702 1.080583 3.400370 4.708895 2.152700 6.141949 7.366464 9.099330 4.945324 10.299965 0.000000 5.573669 2.848683 9.904555 5.286976 4.571138 6.388769 4.898929 4.891349 5.141046 6.632257 5.233772 5.383246 3.379928 7.015533 7.664804 8.332641 3.853236 2.140151 8.848297 9.165251 3.399689 1.080254 5.047186 2.150815 5.004589 7.680408 8.813137 2.462164 10.190786 4.294627 0.000000 2.958272 5.844866 8.479369 5.087550 3.192503 3.733293 2.138538 3.229427 2.129572 5.068369 2.836426 4.386952 3.096365 4.776891 6.371712 5.919939 2.963708 3.959537 7.220709 7.051520 3.745299 4.574229 1.079119 4.468829 3.129616 6.862017 6.084875 4.530947 7.964395 4.189856 5.460464 0.000000 6.690949 6.921817 10.334820 7.391363 5.219153 4.985198 3.093502 2.078640 2.139679 7.009752 4.388085 6.548585 5.080497 6.305025 8.378779 7.186956 5.786010 4.763365 9.011578 8.506839 6.167700 5.203019 3.110547 5.886976 1.077918 9.040928 6.971286 4.580556 9.266231 6.940221 5.360790 4.138700 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.911,-1.2154,2.2892;5.3656,-1.5728,-.6752;-5.9815,-1.8829,-.407;-.9061,-2.2,-.4026;-.3079,-.031,-.1428;-1.8798,1.7063,.0679;.3724,2.2,.1394;.5921,3.1096,-.8228;2.1358,3.2677,.8017;-2.6346,-.5835,-.2088;-.6831,1.2791,.0265;-1.2574,-1.0492,-.2568;1.0614,-.3996,-.2726;-2.8923,.7845,-.0675;-3.679,-1.5012,-.3252;-4.2174,1.2304,-.0482;1.7326,-.9822,.7954;1.7264,-.1882,-1.4679;-4.9635,-1.0227,-.2989;-5.2528,.3317,-.1646;3.0614,-1.3486,.6813;3.0579,-.5419,-1.6003;1.3086,2.3055,1.0969;3.7086,-1.1217,-.5234;1.6553,3.7184,-.3781;-3.4831,-2.5594,-.4342;-4.4197,2.2869,.0595;1.2027,.255,-2.3037;-6.2807,.6682,-.1513;3.5796,-1.7982,1.5161;3.5729,-.3705,-2.5343;1.321,1.699,1.9893;2.1072,4.5289,-.9265; 0.3508715 0.1253442 0.1053406 -101.57484 -101.56840 -24.70771 -19.12548 -14.42575 -14.40936 -14.35961 -14.34070 -14.32599 -10.32325 -10.31189 -10.27653 -10.26161 -10.25783 -10.25654 -10.24750 -10.23781 -10.23308 -10.21229 -10.20627 -10.20431 -10.19952 -10.19944 -10.19937 -10.19579 -9.49036 -9.48369 -7.25488 -7.24816 -7.24520 -7.24462 -7.23859 -7.23804 -1.25256 -1.12756 -1.09339 -1.03603 -0.96763 -0.93531 -0.92589 -0.89867 -0.88853 -0.86839 -0.84983 -0.80085 -0.78125 -0.77337 -0.75915 -0.71649 -0.69300 -0.66298 -0.65229 -0.63789 -0.63714 -0.63040 -0.59742 -0.59292 -0.57946 -0.55232 -0.53156 -0.52462 -0.51313 -0.50132 -0.49492 -0.49260 -0.49170 -0.47418 -0.47218 -0.46417 -0.45760 -0.45665 -0.44315 -0.43472 -0.43133 -0.42411 -0.41470 -0.41274 -0.40082 -0.38575 -0.38168 -0.38020 -0.35898 -0.34432 -0.33988 -0.33023 -0.32975 -0.31940 -0.31694 -0.30921 -0.30614 -0.29671 -0.28716 -0.27797 -0.26503 -0.25230 -0.07176 -0.06623 -0.04576 -0.04207 -0.01941 -0.00696 -0.00284 0.00179 0.01081 0.01846 0.01992 0.02455 0.02680 0.03027 0.03576 0.03992 0.04345 0.04574 0.04807 0.05178 0.05347 0.05593 0.06479 0.06943 0.07106 0.07341 0.07536 0.08056 0.08384 0.09031 0.09469 0.09618 0.10210 0.10707 0.10887 0.11490 0.11776 0.11918 0.12126 0.12616 0.12743 0.13288 0.13657 0.13867 0.14024 0.14529 0.14646 0.14910 0.15870 0.16000 0.16190 0.16690 0.16914 0.16960 0.17147 0.17449 0.17673 0.17786 0.18072 0.18525 0.18654 0.18853 0.19604 0.19919 0.20160 0.20335 0.20567 0.20736 0.21131 0.21472 0.21695 0.21753 0.22010 0.22304 0.22672 0.23000 0.23330 0.23554 0.23586 0.24110 0.24186 0.24513 0.24541 0.24919 0.25065 0.25510 0.25925 0.26512 0.26769 0.26913 0.27200 0.27502 0.28018 0.28135 0.28567 0.28769 0.29156 0.29590 0.29688 0.30182 0.30420 0.30660 0.31161 0.31680 0.32013 0.32344 0.32507 0.32796 0.33224 0.33567 0.34485 0.34703 0.34843 0.34981 0.35325 0.36014 0.36479 0.36747 0.37137 0.37801 0.38549 0.38792 0.39541 0.39828 0.41270 0.41486 0.42216 0.42636 0.43523 0.44177 0.44336 0.44877 0.45224 0.45938 0.46801 0.47192 0.47678 0.48681 0.49360 0.49673 0.50928 0.51788 0.52641 0.52870 0.53396 0.54108 0.54370 0.55466 0.56825 0.57394 0.57671 0.58679 0.58936 0.59523 0.60058 0.60260 0.60582 0.60961 0.61258 0.61908 0.62585 0.63293 0.63582 0.64590 0.65111 0.65572 0.66822 0.67414 0.67745 0.68107 0.68559 0.69167 0.70128 0.70305 0.70978 0.71515 0.71913 0.72400 0.73135 0.73578 0.74080 0.74230 0.75071 0.76334 0.76816 0.77273 0.79406 0.80409 0.80688 0.81359 0.82209 0.82846 0.83113 0.83564 0.83758 0.84621 0.84839 0.85650 0.86076 0.86705 0.87387 0.87484 0.87803 0.88983 0.89258 0.90018 0.90621 0.91017 0.91276 0.92140 0.92560 0.92872 0.94339 0.94617 0.95138 0.95717 0.96740 0.97000 0.97521 0.97912 0.98124 0.98616 0.98811 0.99824 1.00348 1.00787 1.01314 1.01649 1.02839 1.02992 1.04161 1.04274 1.06091 1.07010 1.07717 1.09009 1.09120 1.09898 1.10402 1.10955 1.12316 1.14365 1.14980 1.16126 1.16820 1.17392 1.17723 1.18266 1.20338 1.21398 1.22201 1.23384 1.24128 1.24710 1.26787 1.27501 1.28982 1.29656 1.30487 1.32047 1.32312 1.33806 1.34738 1.36545 1.37730 1.39334 1.40101 1.41919 1.42381 1.43671 1.46535 1.49023 1.49135 1.49820 1.49891 1.51396 1.51980 1.53362 1.53507 1.54490 1.55754 1.56324 1.57672 1.58460 1.59210 1.60092 1.60426 1.60960 1.62048 1.63086 1.63969 1.65748 1.67175 1.68090 1.69297 1.69920 1.70978 1.71704 1.73484 1.74282 1.74605 1.75517 1.75871 1.77359 1.78743 1.80160 1.81018 1.83247 1.83675 1.85436 1.85935 1.86871 1.88338 1.88584 1.89158 1.89671 1.91122 1.91998 1.93488 1.95700 1.96684 1.96977 1.97638 1.99196 1.99392 2.00400 2.01210 2.02015 2.02885 2.03607 2.05372 2.06584 2.07445 2.08259 2.10163 2.10307 2.11874 2.14507 2.14961 2.18322 2.19321 2.21250 2.23545 2.24373 2.26517 2.27840 2.28822 2.29709 2.30359 2.32304 2.33590 2.34266 2.34997 2.36457 2.37152 2.38852 2.41944 2.42162 2.42929 2.44802 2.45926 2.48088 2.51139 2.53783 2.54735 2.56305 2.57434 2.58952 2.59339 2.59929 2.61683 2.62197 2.63116 2.64133 2.65560 2.66577 2.68967 2.69786 2.71233 2.72158 2.72461 2.73572 2.74002 2.74912 2.75092 2.76120 2.77142 2.77788 2.78144 2.78933 2.80102 2.81058 2.81949 2.82585 2.83790 2.85276 2.85626 2.86190 2.87543 2.88604 2.89205 2.90506 2.92127 2.92345 2.93926 2.95445 2.97787 2.98680 2.99550 2.99892 3.01695 3.05169 3.07739 3.11045 3.12175 3.15673 3.16644 3.19071 3.20463 3.22356 3.24645 3.25408 3.27978 3.33249 3.36054 3.36425 3.37554 3.40358 3.44487 3.47705 3.50755 3.53265 3.55215 3.57058 3.57243 3.59121 3.62774 3.65646 3.68773 3.68963 3.70694 3.72111 3.77207 3.77756 3.81861 3.84246 3.84698 3.89380 3.93624 3.95590 3.96059 3.97254 3.98335 3.99124 4.00479 4.05267 4.07786 4.09005 4.13324 4.14648 4.17396 4.18689 4.33618 4.45866 4.48029 4.66552 4.77450 4.83836 4.84449 4.86875 4.90438 5.01851 5.10037 5.25067 5.28699 5.35600 5.45468 5.82421 6.31352 6.43530 6.75609 9.78642 9.86948 23.53573 23.60870 23.88682 23.90482 23.93186 23.93489 23.94721 23.96517 23.96917 23.97757 24.04703 24.05479 24.08262 24.11047 24.17571 24.19286 25.84179 25.99010 26.10441 26.36604 26.63097 26.86598 35.51061 35.55457 35.60067 35.71195 35.75168 50.06563 66.78684 215.77943 215.87890 1-A. -1.0907 1.3920 -0.3621 1.8051 -149.4939 -174.7247 -148.9774 -11.3138 -5.4266 -4.7532 8.2381 -16.9927 8.7546 -11.3138 -5.4266 -4.7532 -98.6192 -16.4522 -1.7604 -2.8365 39.1247 -5.4805 16.2020 -13.0709 -4.8099 -22.1861 -8825.4378 -2934.7732 -915.8099 -425.5638 -43.1548 48.2698 -105.8193 -28.4875 -3.0001 -2039.2860 -1621.5830 -674.3941 -97.6881 -65.0896 10.6620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.5964,-2.5494;-5.48,-1.4302,.1421;5.9991,-2.0127,-.1582;.893,-2.2486,-.1301;.321,-.0572,.1921;1.9397,1.6613,.4391;-.3194,2.1955,.5702;-.5949,2.7066,1.8099;-2.0865,3.4482,.2753;2.6538,-.6488,.0754;.7285,1.2523,.3886;1.2646,-1.0916,.0264;-1.0756,-.409,.1751;2.9429,.7146,.2885;3.6873,-1.5838,-.0764;4.2829,1.1341,.3467;-1.7283,-.6777,-1.0308;-1.7845,-.4682,1.3704;4.9815,-1.1253,-.0122;5.3054,.2161,.1973;-3.0804,-.9981,-1.0496;-3.1391,-.7786,1.3731;-1.2287,2.646,-.3243;-3.7661,-1.0387,.1595;-1.6578,3.4474,1.5727;3.4726,-2.6317,-.2388;4.502,2.1816,.5106;-1.2693,-.2633,2.2999;6.3452,.5153,.2388;-3.5831,-1.2018,-1.9848;-3.6905,-.8181,2.3028;-1.2064,2.3781,-1.3687;-2.1412,4.0088,2.3565; 0.000000 5.412296 0.000000 7.399782 11.497734 0.000000 3.413520 6.431034 5.111615 0.000000 3.032953 5.961458 6.015577 2.287558 0.000000 4.675609 8.043490 5.507587 4.087379 2.373731 0.000000 4.221144 6.321451 7.626495 4.659432 2.372347 2.325158 0.000000 5.475674 6.615065 8.344161 5.525439 3.330868 3.065249 1.368894 0.000000 5.083775 5.944120 9.766562 6.441623 4.253328 4.407966 2.185995 2.264909 0.000000 4.385490 8.171539 3.620163 2.387942 2.409491 2.445108 4.144281 4.982023 6.268616 0.000000 3.817077 6.767761 6.223998 3.542934 1.385516 1.279365 1.421557 2.426153 3.571966 2.723785 0.000000 3.374893 6.754087 4.826747 1.225221 1.409903 2.864358 3.689202 4.589616 5.648154 1.458913 2.431593 0.000000 2.739533 4.521341 7.261816 2.711532 1.440323 3.667154 2.740713 3.551116 3.988716 3.738465 2.461817 2.442277 0.000000 4.922098 8.692949 4.120402 3.627383 2.734887 1.387582 3.593831 4.335751 5.724322 1.409859 2.280965 2.479478 4.174213 0.000000 5.268787 9.171214 2.352592 2.872856 3.706064 3.721660 5.545800 6.348449 7.666946 1.401983 4.124877 2.474356 4.912144 2.443361 0.000000 6.149937 10.096154 3.619794 4.812682 4.140072 2.403549 4.728446 5.329752 6.777119 2.430286 3.556607 3.763875 5.578947 1.405339 2.814449 0.000000 1.751719 4.002137 7.890240 3.185905 2.465751 4.591920 3.578180 4.561494 4.342465 4.519694 3.431564 3.201032 1.397271 5.049687 5.573259 6.427677 0.000000 4.029603 4.011310 8.081216 3.548218 2.447547 4.389991 3.143624 3.418740 4.077819 4.626915 3.199936 3.389985 1.390939 4.991835 5.768782 6.358407 2.410927 0.000000 6.389720 10.467054 1.358031 4.241651 4.785690 4.149860 6.282286 7.007081 8.423544 2.377564 4.888927 3.717227 6.102185 2.762502 1.374469 2.392079 6.801414 6.937010 0.000000 6.797355 10.910424 2.361199 5.064689 4.991871 3.670791 5.974585 6.604219 8.067970 2.791684 4.696582 4.250528 6.411564 2.416175 2.435704 1.382223 7.195802 7.218788 1.395782 0.000000 2.710205 2.713869 9.179317 4.265733 3.741139 5.872792 4.521684 5.298945 4.744742 5.853940 4.651928 4.477206 2.421968 6.403420 6.862361 7.791919 1.389629 2.795746 8.129315 8.564427 0.000000 4.540743 2.723943 9.347406 4.547310 3.726589 5.711365 4.176184 4.337060 4.492064 5.937915 4.477991 4.615657 2.414502 6.355880 7.024937 7.732946 2.789143 1.389680 8.245198 8.583763 2.433359 0.000000 3.949837 5.908164 8.600693 5.338152 3.158403 3.404597 1.352676 2.227108 1.318642 5.107761 2.506238 4.506585 3.099319 4.637712 6.490023 5.754476 3.434461 3.588735 7.272333 6.990754 4.151385 4.272974 0.000000 3.998181 1.758095 9.818771 4.822299 4.203442 6.318621 4.744352 5.177638 4.792411 6.432331 5.050090 5.032773 2.763271 6.935583 7.477086 8.339282 2.387458 2.391306 8.749722 9.157947 1.390664 1.390551 4.499981 0.000000 5.829393 6.359762 9.562211 6.469098 4.254847 4.173377 2.088837 1.317134 1.366346 6.132694 3.451763 5.615475 4.142901 5.503081 7.523473 6.492001 4.878408 3.922849 8.215920 7.798614 5.353687 4.482467 2.103491 5.154331 0.000000 5.314526 9.040904 2.602394 2.610231 4.092243 4.608604 6.191645 7.017043 8.254287 2.168240 4.796822 2.705100 5.079194 3.428749 1.081907 3.896285 5.612051 5.908276 2.144102 3.414540 6.802036 7.053186 7.068517 7.422645 8.158290 0.000000 6.769124 10.621706 4.503438 5.749935 4.753356 2.615529 4.821798 5.285976 6.713233 3.408212 3.888097 4.629123 6.158994 2.152213 3.896999 1.082585 7.026211 6.876100 3.382159 2.146344 8.368772 8.239693 5.809768 8.880048 6.377533 4.978856 0.000000 4.878004 4.873186 7.869637 3.810670 2.648446 4.179009 3.152759 3.084648 4.306023 4.526299 3.152985 3.503604 2.138551 4.769144 5.653167 6.049345 3.387589 1.082345 6.720172 6.919286 3.878011 2.149569 3.918128 3.378852 3.801149 5.877067 6.518151 0.000000 7.804490 11.984508 2.582339 6.123850 6.051490 4.556451 6.881109 7.445379 8.927244 3.873972 5.666754 5.332841 7.478380 3.408408 3.401435 2.155777 8.259289 8.266758 2.148098 1.082778 9.632793 9.639078 7.887982 10.230311 8.626885 4.287574 2.499528 7.926762 0.000000 2.847126 2.858983 9.788370 4.956913 4.614181 6.676377 5.359206 6.213223 5.382379 6.591646 5.499620 5.249533 3.403105 7.171436 7.526459 8.530354 2.150605 3.876850 8.789167 9.261589 1.081106 3.413455 4.806843 2.158265 6.162514 7.407879 9.112779 4.959114 10.318112 0.000000 5.622359 2.871561 10.068332 5.382700 4.596339 6.428075 4.842322 4.716902 4.988467 6.726101 5.242018 5.459855 3.395918 7.099949 7.789702 8.438787 3.870790 2.150504 8.980930 9.296691 3.412265 1.081655 4.996190 2.155959 4.781111 7.814066 8.906561 2.483978 10.332104 4.306080 0.000000 3.219126 5.920278 8.524320 5.229538 3.271089 3.698683 2.139965 3.253521 2.149983 5.113630 2.845987 4.482369 3.188840 4.767683 6.427774 5.884137 3.118431 3.992322 7.239107 7.037772 3.874589 4.606283 1.078488 4.534630 3.162085 6.947567 6.013000 4.521042 7.942325 4.340969 5.465069 0.000000 6.849834 6.755291 10.432975 7.385395 5.223014 5.083441 3.130147 2.094242 2.156059 7.063196 4.439175 6.560736 5.040936 6.401358 8.436153 7.319342 5.797181 4.598201 9.094131 8.631265 6.128002 4.988151 3.142685 5.739744 1.078575 9.074550 7.132904 4.360546 9.418479 6.933660 5.069707 4.172559 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8323,-1.4675,2.219;5.4371,-1.5153,-.6246;-6.0558,-1.8091,-.4633;-.9594,-2.1803,-.5977;-.318,-.0233,-.1872;-1.8813,1.7304,.1524;.3939,2.2081,.1902;.6907,3.0885,-.8151;2.1978,3.2396,.8688;-2.6687,-.548,-.2569;-.6837,1.2903,.0588;-1.2942,-1.0251,-.3641;1.0668,-.4041,-.2948;-2.9142,.8181,-.0096;-3.7315,-1.4487,-.4138;-4.2402,1.2748,.0809;1.7054,-1.0733,.7525;1.7789,-.0901,-1.4476;-5.0104,-.9548,-.3165;-5.2914,.3905,-.0727;3.0468,-1.4238,.6572;3.1232,-.4241,-1.5601;1.3128,2.3121,1.1774;3.7363,-1.087,-.5026;1.7751,3.6773,-.3546;-3.5502,-2.4981,-.6051;-4.4258,2.3243,.2707;1.2745,.424,-2.2555;-6.3212,.7188,-.0077;3.5387,-1.9382,1.4709;3.6772,-.1737,-2.4546;1.2775,1.7175,2.0765;2.2793,4.4495,-.9139; 0.3513724 0.1230031 0.1034204 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= 621 621 621 621 621 MxSgAt= 33 MxSgA2= 33. 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= 614 RedAO= T EigKep= 1.45D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.34D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 -4.29118454e-01 5.47670399e-01 -1.42449185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005733865 0.001099615 -0.014314556 -0.015143842 -0.003879105 0.000140636 0.011278160 -0.009828559 -0.001699373 -0.005601048 -0.020387299 -0.003421761 -0.000994034 0.000551700 0.001022691 0.008109097 0.010935600 0.001596420 0.003705041 -0.004651960 -0.007165114 0.006840657 0.000856445 0.016692428 -0.012798125 0.008938695 -0.002994115 -0.002490029 -0.004123930 -0.001345205 -0.002529990 -0.003630509 -0.001172180 0.010158433 0.010316992 0.002059211 -0.004811470 -0.001330174 0.001541994 0.003229634 0.001371222 0.000620825 0.000194345 -0.005429131 -0.000912490 0.002324178 0.004386500 0.000771479 -0.003421781 -0.000322915 0.004559874 0.000808492 0.000053793 0.005089908 -0.007540342 0.006553155 0.001083180 0.005151386 0.002292001 0.000706442 -0.002831913 -0.001212399 -0.004017442 -0.000937194 -0.000130937 0.004990822 0.001486177 -0.004888871 -0.015212034 0.007650343 0.002151657 -0.000578616 -0.009097305 0.010755484 0.010274097 -0.000234847 -0.000243577 -0.000031953 -0.000047818 0.001168397 0.000198279 0.001448557 0.000690354 0.000208117 0.001244501 -0.000971852 -0.000195613 -0.000222164 -0.000052511 -0.000521527 -0.001003274 -0.000244125 0.000752029 0.000827986 -0.001122887 0.000818209 -0.000485676 0.000329131 0.000455339 0.020387299 0.005738982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1984.12592045383 -1984.12592190592 -0.000001452094 -1984.12592191807 -0.000000012151 -1984.12592192167 -0.000000003595 -1984.12592192281 -0.000000001139 -1984.12592192279 0.000000000015 -1984.12592192305 -0.000000000259 -1984.12592192287 0.000000000178 -1984.12592192293 -0.000000000062 -1984.12592192 9 1.977785958094e+03 -9.489707704392e+03 3.116829618808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 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) PT218990.500S Thu Jul 1 20:22:46 2021 Mulliken charges: 1 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.170038 0.405033 -0.191036 -0.344087 0.291899 -0.204778 0.388083 -0.188154 -0.173595 0.719242 0.038191 -0.016574 -0.015263 -0.539581 -0.418383 -0.115849 -0.454870 -0.110821 -0.258291 0.101844 -0.198785 -0.656209 -0.174196 0.427166 -0.027884 0.185458 0.176050 0.194002 0.187540 0.204575 0.196273 0.221141 0.181822 -0.00000 -101.57456 -101.56835 -24.70546 -19.12729 -14.42611 -14.41259 -14.36272 -14.34525 -14.32874 -10.32758 -10.31618 -10.27916 -10.26638 -10.26138 -10.26047 -10.25266 -10.24260 -10.23772 -10.21722 -10.20966 -10.20736 -10.20325 -10.20314 -10.20293 -10.19972 -9.48929 -9.48291 -7.25399 -7.24751 -7.24411 -7.24361 -7.23782 -7.23734 -1.24328 -1.11276 -1.08506 -1.02905 -0.96238 -0.92665 -0.91973 -0.89020 -0.88568 -0.86398 -0.84641 -0.80011 -0.77990 -0.77321 -0.75896 -0.71296 -0.69176 -0.65561 -0.65046 -0.63640 -0.63427 -0.62926 -0.59407 -0.58925 -0.57737 -0.54866 -0.52721 -0.52188 -0.51155 -0.49878 -0.48994 -0.48790 -0.48456 -0.47148 -0.47077 -0.46373 -0.45766 -0.45684 -0.44350 -0.43403 -0.42946 -0.42390 -0.41203 -0.41058 -0.39986 -0.38427 -0.38175 -0.37862 -0.35925 -0.34314 -0.33897 -0.33016 -0.32688 -0.31893 -0.31767 -0.30819 -0.30631 -0.29647 -0.28773 -0.27875 -0.26702 -0.25449 -0.07547 -0.06862 -0.04742 -0.04420 -0.02553 -0.01584 -0.00703 0.00155 0.00932 0.01601 0.01803 0.02262 0.02598 0.02990 0.03230 0.03862 0.04018 0.04502 0.04730 0.04976 0.05191 0.05536 0.06523 0.06803 0.06976 0.07310 0.07363 0.08112 0.08232 0.08985 0.09173 0.09447 0.10258 0.10606 0.10801 0.11202 0.11449 0.11646 0.11864 0.12396 0.12467 0.13190 0.13534 0.13814 0.13981 0.14226 0.14401 0.14549 0.15559 0.15746 0.15961 0.16291 0.16640 0.16790 0.16985 0.17190 0.17436 0.17603 0.17824 0.18277 0.18373 0.18608 0.19368 0.19680 0.19984 0.20089 0.20466 0.20526 0.20960 0.21288 0.21481 0.21682 0.22000 0.22177 0.22310 0.22925 0.23035 0.23363 0.23392 0.23781 0.23914 0.24253 0.24390 0.24790 0.25025 0.25331 0.25748 0.26179 0.26522 0.26641 0.26787 0.27179 0.27544 0.27825 0.28255 0.28642 0.28869 0.29232 0.29334 0.30038 0.30102 0.30286 0.31038 0.31368 0.31725 0.31903 0.32104 0.32517 0.32896 0.33074 0.34233 0.34332 0.34568 0.34800 0.35165 0.35934 0.36160 0.36673 0.36832 0.37608 0.38261 0.38549 0.39310 0.39754 0.40863 0.41247 0.41975 0.42653 0.43200 0.43456 0.43675 0.44349 0.44956 0.45479 0.46400 0.46575 0.47227 0.48267 0.49065 0.49397 0.50072 0.50841 0.52060 0.52557 0.52896 0.53594 0.53885 0.55043 0.56403 0.57070 0.57260 0.58546 0.58929 0.59159 0.59545 0.59863 0.60119 0.60694 0.61251 0.61734 0.62389 0.63059 0.63253 0.64261 0.64569 0.65181 0.66431 0.67272 0.67365 0.67960 0.68194 0.68641 0.69768 0.69868 0.70667 0.71304 0.71884 0.72592 0.72994 0.73182 0.73731 0.74020 0.74655 0.76141 0.76408 0.76942 0.78779 0.79829 0.80074 0.80955 0.82447 0.82786 0.82854 0.83115 0.83654 0.84431 0.84572 0.85713 0.86083 0.86576 0.87236 0.87336 0.87737 0.89077 0.89383 0.89805 0.90581 0.90876 0.91804 0.92029 0.92517 0.92885 0.93902 0.94056 0.94457 0.95413 0.95839 0.96646 0.96912 0.97461 0.97680 0.98056 0.98649 0.99853 0.99938 1.00343 1.01080 1.01448 1.02260 1.02500 1.03501 1.03792 1.05539 1.06939 1.07102 1.08127 1.08737 1.09097 1.09642 1.09894 1.12156 1.13829 1.14988 1.15858 1.16561 1.16801 1.17684 1.18227 1.20097 1.20712 1.22200 1.22995 1.23947 1.24404 1.26040 1.26872 1.28466 1.29223 1.29716 1.31197 1.31859 1.33395 1.34716 1.36124 1.37161 1.38520 1.39988 1.42180 1.42466 1.43397 1.45961 1.48364 1.48901 1.49282 1.49460 1.50454 1.52416 1.52796 1.53531 1.54296 1.55301 1.55821 1.56854 1.57652 1.58192 1.59131 1.59589 1.60195 1.61573 1.61598 1.63147 1.64434 1.65883 1.66929 1.68408 1.69003 1.70125 1.70558 1.72190 1.73286 1.74113 1.74911 1.75131 1.76969 1.77756 1.79112 1.80713 1.82059 1.82775 1.84693 1.85324 1.85980 1.87425 1.87578 1.88621 1.89152 1.90309 1.91121 1.92853 1.95016 1.95191 1.96264 1.96966 1.98010 1.98426 1.99074 2.00645 2.01571 2.01783 2.03045 2.04464 2.05908 2.06692 2.07846 2.09109 2.09131 2.10964 2.13404 2.13973 2.17219 2.18287 2.19847 2.22362 2.23366 2.25449 2.27354 2.28302 2.28651 2.29177 2.31338 2.32847 2.33193 2.34388 2.35259 2.36091 2.37565 2.40457 2.41171 2.42058 2.43797 2.44825 2.46611 2.49201 2.52303 2.53550 2.55221 2.56246 2.57197 2.58101 2.58398 2.59219 2.60162 2.61431 2.62322 2.64693 2.64947 2.67053 2.67810 2.68940 2.70532 2.72088 2.72618 2.73043 2.73493 2.73984 2.75885 2.76585 2.77195 2.77556 2.77738 2.79588 2.80089 2.80913 2.81379 2.82669 2.84439 2.85167 2.85304 2.86514 2.87505 2.87908 2.89381 2.90954 2.91517 2.93331 2.94092 2.95344 2.96659 2.98066 2.98578 2.99992 3.03682 3.06731 3.08532 3.10692 3.12863 3.14385 3.16308 3.17179 3.20693 3.22151 3.22933 3.24481 3.30561 3.34101 3.34957 3.35512 3.38825 3.42098 3.45710 3.49032 3.51084 3.53768 3.55037 3.55312 3.57156 3.60784 3.64570 3.66863 3.67055 3.68879 3.70250 3.75505 3.77326 3.80030 3.82322 3.84014 3.88584 3.92652 3.94223 3.95346 3.95674 3.96538 3.97856 3.99251 4.04075 4.07146 4.08315 4.10954 4.12488 4.15488 4.17986 4.32447 4.44080 4.46387 4.64844 4.74458 4.82444 4.82832 4.85177 4.87690 4.99558 5.09519 5.21656 5.27044 5.32822 5.41237 5.80803 6.31587 6.43487 6.72838 9.77378 9.84669 23.52961 23.59621 23.85343 23.88391 23.89750 23.91169 23.92464 23.93657 23.94743 23.95848 24.01419 24.02709 24.06023 24.08888 24.15099 24.16820 25.83714 25.95793 26.09063 26.33826 26.60228 26.82091 35.49829 35.52046 35.57352 35.67742 35.72534 50.05078 66.78455 215.76602 215.85252 1-A. Mulliken charges: 1 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.267640 0.413995 -0.200810 -0.352068 0.329638 -0.206648 0.410860 -0.192725 -0.189351 0.736808 -0.090386 0.012770 0.040745 -0.508155 -0.415646 -0.114655 -0.517188 -0.136308 -0.273239 0.093330 -0.279332 -0.645063 -0.128325 0.396621 -0.031466 0.189123 0.179329 0.198453 0.191021 0.207841 0.199105 0.224293 0.189794 -0.00000 -4.60495753e-01 7.12946612e-01 3.81032350e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1705 1.8121 0.0097 2.1573 -150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512 7.6475 -16.1400 8.4925 -11.6885 -7.0182 -6.1512 -100.7467 -17.8071 -1.0293 -1.5152 48.1135 -2.6086 15.2515 -10.9379 -3.9117 -25.8572 -9122.8245 -2958.0023 -907.7523 -444.7993 -97.3651 49.4668 -113.2927 -23.5328 -10.0226 -2064.5377 -1658.8753 -677.0118 -105.9185 -71.1110 12.2138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1984.1259219 2.076E-9 3.619E-5 6.2661693,-13.4634662,7.197297,9.3147785,-2.1392921,-2.0601203 C01 [X(C16H8Cl2F1N5O1)] 0.4823179 0.6600987 0.2280414 -0.000002047 -0.000012539 0.000027270 -0.000037365 -0.000015052 0.000016019 0.000052345 -0.000042782 -0.000004650 0.000008005 0.000002399 0.000023768 -0.000028242 -0.000060046 0.000011794 0.000049802 0.000006535 -0.000003553 0.000002890 -0.000010473 -0.000094681 0.000016012 0.000157441 0.000042550 0.000017961 0.000028875 -0.000021459 0.000033364 0.000027697 0.000015768 -0.000065803 0.000037555 0.000019113 -0.000059653 -0.000065838 -0.000044214 0.000068451 0.000021878 0.000017467 -0.000054358 0.000015745 0.000008420 0.000012637 -0.000029940 0.000001565 0.000034929 0.000036963 0.000002068 0.000047724 0.000011591 -0.000078020 -0.000027308 -0.000034866 0.000029982 -0.000055986 0.000020793 0.000005086 0.000026481 0.000013678 -0.000000151 -0.000060474 -0.000008428 0.000019967 0.000026736 -0.000002868 0.000043080 0.000015031 -0.000001270 -0.000019503 -0.000009284 -0.000010001 -0.000038317 -0.000019728 -0.000137795 0.000017680 0.000002806 -0.000002704 0.000008032 -0.000001241 0.000009474 -0.000006421 0.000004753 0.000014511 0.000010877 0.000000292 0.000011263 -0.000000823 0.000008418 -0.000015662 0.000000384 -0.000000627 0.000012810 0.000012464 -0.000004524 0.000006138 -0.000020224 -0.000001996 0.000014918 -0.000001338 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.5964,-2.5494;-5.48,-1.4302,.1421;5.9991,-2.0127,-.1582;.893,-2.2486,-.1301;.321,-.0572,.1921;1.9397,1.6613,.4391;-.3194,2.1955,.5702;-.5949,2.7066,1.8099;-2.0865,3.4482,.2753;2.6538,-.6488,.0754;.7285,1.2523,.3886;1.2646,-1.0916,.0264;-1.0756,-.409,.1751;2.9429,.7146,.2885;3.6873,-1.5838,-.0764;4.2829,1.1341,.3467;-1.7283,-.6777,-1.0308;-1.7845,-.4682,1.3704;4.9815,-1.1253,-.0122;5.3054,.2161,.1973;-3.0804,-.9981,-1.0496;-3.1391,-.7786,1.3731;-1.2287,2.646,-.3243;-3.7661,-1.0387,.1595;-1.6578,3.4474,1.5727;3.4726,-2.6317,-.2388;4.502,2.1816,.5106;-1.2693,-.2633,2.2999;6.3452,.5153,.2388;-3.5831,-1.2018,-1.9848;-3.6905,-.8181,2.3028;-1.2064,2.3781,-1.3687;-2.1412,4.0088,2.3565; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization fluquinconazole CONF3 water EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.5964,-2.5494;-5.48,-1.4302,.1421;5.9991,-2.0127,-.1582;.893,-2.2486,-.1301;.321,-.0572,.1921;1.9397,1.6613,.4391;-.3194,2.1955,.5702;-.5949,2.7066,1.8099;-2.0865,3.4482,.2753;2.6538,-.6488,.0754;.7285,1.2523,.3886;1.2646,-1.0916,.0264;-1.0756,-.409,.1751;2.9429,.7146,.2885;3.6873,-1.5838,-.0764;4.2829,1.1341,.3467;-1.7283,-.6777,-1.0308;-1.7845,-.4682,1.3704;4.9815,-1.1253,-.0122;5.3054,.2161,.1973;-3.0804,-.9981,-1.0496;-3.1391,-.7786,1.3731;-1.2287,2.646,-.3243;-3.7661,-1.0387,.1595;-1.6578,3.4474,1.5727;3.4726,-2.6317,-.2388;4.502,2.1816,.5106;-1.2693,-.2633,2.2999;6.3452,.5153,.2388;-3.5831,-1.2018,-1.9848;-3.6905,-.8181,2.3028;-1.2064,2.3781,-1.3687;-2.1412,4.0088,2.3565; Optimization fluquinconazole CONF3 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 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 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 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/fluquinconazole/water/CONF3/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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7517 1.7581 1.358 1.2252 1.3855 1.4099 1.4403 1.2794 1.3876 1.3689 1.4216 1.3527 1.3171 1.3186 1.3663 1.4589 1.4099 1.402 1.3973 1.3909 1.4053 1.3745 1.0819 1.3822 1.0826 1.3896 1.3897 1.0823 1.3958 1.0828 1.3907 1.0811 1.3906 1.0817 1.0785 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 120.8798 121.1802 117.9302 117.5224 120.7776 109.832 129.2002 102.0779 103.1364 119.5959 119.7268 120.6744 125.8878 115.3662 118.736 120.3162 125.4345 114.2463 120.6682 119.6348 119.6937 121.8638 118.7636 119.3723 117.8109 121.0606 121.1285 120.1687 119.2128 120.6185 120.4949 118.8029 120.6977 120.5309 119.1629 120.3051 118.8494 118.0518 123.0988 118.8749 121.5099 119.6152 118.3435 120.5056 121.149 118.6579 120.4483 120.8937 109.8276 122.9414 127.2208 118.5935 119.3339 122.0725 115.1218 121.574 123.3039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 21 0.1077 -178.7207 178.9465 0.1181 179.0878 -0.3054 0.2122 -179.181 103.9569 -75.3764 -77.1711 103.4956 -0.2054 178.5873 0.5421 -179.6647 -175.913 -0.4825 105.1521 -73.7654 -69.2982 111.7842 0.7047 179.619 175.6374 -5.4483 0.118 -179.714 -0.5836 -179.4394 0.2894 -179.8819 -178.736 0.6211 0.6367 179.9938 -0.7705 179.4375 179.8629 0.0709 -179.4557 0.5542 -0.0899 179.92 0.1691 -179.0564 179.502 0.2765 178.662 -0.9589 -0.6779 179.7012 -179.8536 0.2137 -0.055 -179.9878 -179.9177 0.0972 0.0724 -179.9128 0.0593 -179.9714 179.9911 -0.0396 -178.9769 0.5304 0.2615 179.7689 0.5253 -179.6096 -179.8582 0.0069 179.9319 -0.038 -0.0829 179.9473 179.4954 -0.418 -0.0086 -179.922 -179.8844 0.0284 0.2512 -179.8361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00598 0.00810 0.00957 0.01213 0.01392 0.01602 0.01655 0.01753 0.01782 0.01810 0.01880 0.01998 0.02069 0.02350 0.02396 0.02461 0.02513 0.02567 0.02734 0.02768 0.02844 0.03032 0.03193 0.03299 0.03752 0.04244 0.04788 0.05774 0.07136 0.10497 0.10888 0.11102 0.11267 0.11813 0.11918 0.11951 0.12332 0.15389 0.15586 0.15605 0.16953 0.17598 0.18105 0.18194 0.19299 0.19605 0.20372 0.20432 0.21334 0.21555 0.21676 0.22066 0.22432 0.23352 0.24595 0.24957 0.25598 0.26722 0.29289 0.31234 0.32196 0.32397 0.33924 0.34940 0.36178 0.36315 0.36390 0.36436 0.36458 0.36636 0.37198 0.37495 0.37517 0.38320 0.39434 0.39828 0.40644 0.42060 0.42398 0.43709 0.44285 0.44985 0.46747 0.47710 0.47874 0.49688 0.50910 0.51196 0.51567 0.55365 0.75419 0.84308 Angle between quadratic step and forces= 84.38 degrees. 1 2 3 0.01134328 0.00009979 0.00000001 0.00006514 0.00000160 0.00000160 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 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 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 3.31027 3.32232 2.56631 2.31533 2.61824 2.66433 2.72182 2.41765 2.62215 2.58683 2.68635 2.55619 2.48902 2.49187 2.58202 2.75695 2.66425 2.64936 2.64046 2.62849 2.65571 2.59737 2.04451 2.61202 2.04579 2.62602 2.62612 2.04534 2.63765 2.04615 2.62797 2.04299 2.62776 2.04403 2.03805 2.03821 2.10975 2.11499 2.05827 2.05115 2.10797 1.91693 2.25497 1.78159 1.80007 2.08734 2.08963 2.10616 2.19716 2.01352 2.07233 2.09991 2.18924 1.99397 2.10606 2.08802 2.08905 2.12693 2.07281 2.08344 2.05619 2.11291 2.11409 2.09734 2.08066 2.10519 2.10303 2.07350 2.10657 2.10366 2.07979 2.09972 2.07431 2.06039 2.14848 2.07476 2.12075 2.08768 2.06548 2.10322 2.11445 2.07097 2.10222 2.10999 1.91685 2.14573 2.22042 2.06985 2.08277 2.13057 2.00925 2.12187 2.15206 0.00188 -3.11927 3.12321 0.00206 3.12567 -0.00533 0.00370 -3.12730 1.81439 -1.31557 -1.34689 1.80634 -0.00358 3.11694 0.00946 -3.13574 -3.07026 -0.00842 1.83525 -1.28745 -1.20948 1.95100 0.01230 3.13494 3.06545 -0.09509 0.00206 -3.13660 -0.01019 -3.13181 0.00505 -3.13953 -3.11953 0.01084 0.01111 3.14148 -0.01345 3.13177 3.13920 0.00124 -3.13209 0.00967 -0.00157 3.14020 0.00295 -3.12512 3.13290 0.00483 3.11824 -0.01674 -0.01183 3.13638 -3.13904 0.00373 -0.00096 -3.14138 -3.14016 0.00170 0.00126 -3.14007 0.00104 -3.14109 3.14144 -0.00069 -3.12374 0.00926 0.00456 3.13756 0.00917 -3.13478 -3.13912 0.00012 3.14040 -0.00066 -0.00145 3.14067 3.13279 -0.00729 -0.00015 -3.14023 -3.13957 0.00050 0.00438 -3.13873 -0.00002 0.00004 0.00007 -0.00001 0.00010 0.00003 -0.00001 0.00004 -0.00001 0.00007 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00006 0.00003 0.00003 0.00005 0.00005 0.00005 0.00001 0.00000 0.00002 0.00001 0.00007 0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00006 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00005 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00000 -0.00001 -0.00002 0.00004 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -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 -0.00025 0.00019 0.00016 0.00001 0.00007 -0.00030 0.00002 -0.00006 0.00016 0.00023 0.00018 -0.00022 -0.00003 0.00016 -0.00006 0.00036 0.00012 0.00004 0.00007 0.00001 0.00008 0.00003 0.00000 0.00003 0.00001 0.00009 0.00008 -0.00004 0.00005 0.00000 0.00003 -0.00000 0.00010 0.00003 0.00008 0.00006 0.00031 -0.00071 0.00046 -0.00034 -0.00004 0.00012 -0.00073 -0.00012 0.00004 0.00012 -0.00005 -0.00007 0.00018 -0.00090 0.00073 0.00017 0.00020 -0.00036 -0.00033 0.00033 0.00001 0.00011 -0.00017 0.00006 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00005 -0.00046 0.00036 0.00011 -0.00009 0.00003 0.00007 -0.00005 -0.00006 0.00011 -0.00007 -0.00003 0.00010 -0.00012 -0.00006 0.00018 0.00008 -0.00007 -0.00001 -0.00009 -0.00022 0.00031 0.00005 -0.00006 0.00001 0.00004 -0.00006 0.00002 -0.00206 -0.00221 0.00183 0.00169 0.00277 0.00260 -0.00098 -0.00116 -0.00953 -0.00999 -0.00575 -0.00621 0.00057 0.00071 0.00009 0.00033 0.00772 -0.00009 -0.02540 -0.02553 -0.01596 -0.01609 0.00043 0.00038 -0.00820 -0.00824 -0.00027 0.00106 -0.00054 -0.00049 0.00052 -0.00083 -0.00216 -0.00198 -0.00148 -0.00130 0.00070 0.00046 0.00002 -0.00022 -0.00044 -0.00050 0.00025 0.00019 0.00035 -0.00022 0.00081 0.00024 0.00047 0.00043 0.00002 -0.00002 -0.00018 -0.00017 0.00005 0.00006 -0.00009 -0.00010 -0.00003 -0.00005 0.00009 0.00008 0.00008 0.00007 -0.00081 -0.00035 -0.00025 0.00021 -0.00024 0.00014 -0.00020 0.00018 -0.00008 -0.00007 -0.00006 -0.00006 0.00006 0.00002 -0.00040 -0.00044 0.00019 0.00023 -0.00019 -0.00015 -0.00025 0.00019 0.00016 0.00001 0.00007 -0.00030 0.00002 -0.00006 0.00016 0.00023 0.00018 -0.00022 -0.00003 0.00016 -0.00006 0.00036 0.00012 0.00004 0.00007 0.00001 0.00008 0.00003 0.00000 0.00003 0.00001 0.00009 0.00008 -0.00004 0.00005 0.00000 0.00003 -0.00000 0.00010 0.00003 0.00008 0.00006 0.00031 -0.00071 0.00046 -0.00034 -0.00005 0.00011 -0.00074 -0.00011 0.00004 0.00012 -0.00005 -0.00007 0.00018 -0.00090 0.00073 0.00017 0.00020 -0.00036 -0.00033 0.00033 0.00001 0.00010 -0.00017 0.00006 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00005 -0.00046 0.00036 0.00011 -0.00009 0.00003 0.00007 -0.00005 -0.00006 0.00011 -0.00007 -0.00003 0.00010 -0.00012 -0.00006 0.00018 0.00008 -0.00007 -0.00001 -0.00009 -0.00022 0.00031 0.00005 -0.00006 0.00001 0.00004 -0.00006 0.00002 -0.00206 -0.00221 0.00183 0.00168 0.00277 0.00260 -0.00098 -0.00116 -0.00953 -0.00999 -0.00575 -0.00621 0.00057 0.00071 0.00009 0.00033 0.00773 -0.00009 -0.02540 -0.02553 -0.01596 -0.01609 0.00043 0.00038 -0.00820 -0.00824 -0.00027 0.00106 -0.00054 -0.00049 0.00052 -0.00083 -0.00216 -0.00198 -0.00148 -0.00130 0.00070 0.00046 0.00002 -0.00022 -0.00044 -0.00050 0.00025 0.00019 0.00035 -0.00022 0.00081 0.00024 0.00047 0.00043 0.00002 -0.00002 -0.00018 -0.00017 0.00005 0.00006 -0.00009 -0.00010 -0.00003 -0.00005 0.00009 0.00008 0.00008 0.00007 -0.00081 -0.00035 -0.00025 0.00021 -0.00024 0.00014 -0.00020 0.00018 -0.00008 -0.00007 -0.00006 -0.00006 0.00006 0.00002 -0.00040 -0.00044 0.00019 0.00023 -0.00019 -0.00015 3.31002 3.32251 2.56647 2.31534 2.61831 2.66403 2.72184 2.41759 2.62231 2.58706 2.68653 2.55597 2.48899 2.49204 2.58196 2.75731 2.66437 2.64940 2.64052 2.62851 2.65578 2.59740 2.04451 2.61205 2.04580 2.62611 2.62620 2.04530 2.63769 2.04616 2.62800 2.04299 2.62786 2.04406 2.03813 2.03827 2.11006 2.11428 2.05873 2.05081 2.10792 1.91704 2.25423 1.78148 1.80011 2.08746 2.08958 2.10610 2.19733 2.01262 2.07306 2.10008 2.18944 1.99361 2.10573 2.08835 2.08905 2.12703 2.07265 2.08350 2.05617 2.11294 2.11408 2.09732 2.08062 2.10524 2.10257 2.07386 2.10668 2.10357 2.07981 2.09979 2.07426 2.06034 2.14859 2.07469 2.12072 2.08778 2.06537 2.10316 2.11463 2.07105 2.10215 2.10998 1.91676 2.14551 2.22073 2.06990 2.08271 2.13058 2.00930 2.12180 2.15208 -0.00018 -3.12147 3.12504 0.00375 3.12845 -0.00273 0.00272 -3.12846 1.80486 -1.32556 -1.35264 1.80013 -0.00301 3.11764 0.00955 -3.13541 -3.06254 -0.00852 1.80985 -1.31298 -1.22544 1.93491 0.01272 3.13533 3.05725 -0.10333 0.00179 -3.13554 -0.01073 -3.13230 0.00557 -3.14036 -3.12169 0.00886 0.00963 3.14018 -0.01275 3.13224 3.13922 0.00101 -3.13253 0.00918 -0.00132 3.14039 0.00330 -3.12535 3.13371 0.00506 3.11871 -0.01631 -0.01181 3.13636 -3.13922 0.00356 -0.00091 -3.14132 -3.14024 0.00159 0.00123 -3.14012 0.00112 -3.14101 3.14151 -0.00062 -3.12454 0.00891 0.00431 3.13776 0.00892 -3.13464 -3.13932 0.00030 3.14032 -0.00074 -0.00151 3.14061 3.13284 -0.00728 -0.00055 -3.14067 -3.13938 0.00072 0.00419 -3.13888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000021 0.055821 0.011366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.746787e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 614 A 614 998 639 95 95 2411.0000078292 33 33 33 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 -0.0405128400 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.412296 0.000000 7.399782 11.497734 0.000000 3.413520 6.431034 5.111615 0.000000 3.032953 5.961458 6.015577 2.287558 0.000000 4.675609 8.043490 5.507587 4.087379 2.373731 0.000000 4.221144 6.321451 7.626495 4.659432 2.372347 2.325158 0.000000 5.475674 6.615065 8.344161 5.525439 3.330868 3.065249 1.368894 0.000000 5.083775 5.944120 9.766562 6.441623 4.253328 4.407966 2.185995 2.264909 0.000000 4.385490 8.171539 3.620163 2.387942 2.409491 2.445108 4.144281 4.982023 6.268616 0.000000 3.817077 6.767761 6.223998 3.542934 1.385516 1.279365 1.421557 2.426153 3.571966 2.723785 0.000000 3.374893 6.754087 4.826747 1.225221 1.409903 2.864358 3.689202 4.589616 5.648154 1.458913 2.431593 0.000000 2.739533 4.521341 7.261816 2.711532 1.440323 3.667154 2.740713 3.551116 3.988716 3.738465 2.461817 2.442277 0.000000 4.922098 8.692949 4.120402 3.627383 2.734887 1.387582 3.593831 4.335751 5.724322 1.409859 2.280965 2.479478 4.174213 0.000000 5.268787 9.171214 2.352592 2.872856 3.706064 3.721660 5.545800 6.348449 7.666946 1.401983 4.124877 2.474356 4.912144 2.443361 0.000000 6.149937 10.096154 3.619794 4.812682 4.140072 2.403549 4.728446 5.329752 6.777119 2.430286 3.556607 3.763875 5.578947 1.405339 2.814449 0.000000 1.751719 4.002137 7.890240 3.185905 2.465751 4.591920 3.578180 4.561494 4.342465 4.519694 3.431564 3.201032 1.397271 5.049687 5.573259 6.427677 0.000000 4.029603 4.011310 8.081216 3.548218 2.447547 4.389991 3.143624 3.418740 4.077819 4.626915 3.199936 3.389985 1.390939 4.991835 5.768782 6.358407 2.410927 0.000000 6.389720 10.467054 1.358031 4.241651 4.785690 4.149860 6.282286 7.007081 8.423544 2.377564 4.888927 3.717227 6.102185 2.762502 1.374469 2.392079 6.801414 6.937010 0.000000 6.797355 10.910424 2.361199 5.064689 4.991871 3.670791 5.974585 6.604219 8.067970 2.791684 4.696582 4.250528 6.411564 2.416175 2.435704 1.382223 7.195802 7.218788 1.395782 0.000000 2.710205 2.713869 9.179317 4.265733 3.741139 5.872792 4.521684 5.298945 4.744742 5.853940 4.651928 4.477206 2.421968 6.403420 6.862361 7.791919 1.389629 2.795746 8.129315 8.564427 0.000000 4.540743 2.723943 9.347406 4.547310 3.726589 5.711365 4.176184 4.337060 4.492064 5.937915 4.477991 4.615657 2.414502 6.355880 7.024937 7.732946 2.789143 1.389680 8.245198 8.583763 2.433359 0.000000 3.949837 5.908164 8.600693 5.338152 3.158403 3.404597 1.352676 2.227108 1.318642 5.107761 2.506238 4.506585 3.099319 4.637712 6.490023 5.754476 3.434461 3.588735 7.272333 6.990754 4.151385 4.272974 0.000000 3.998181 1.758095 9.818771 4.822299 4.203442 6.318621 4.744352 5.177638 4.792411 6.432331 5.050090 5.032773 2.763271 6.935583 7.477086 8.339282 2.387458 2.391306 8.749722 9.157947 1.390664 1.390551 4.499981 0.000000 5.829393 6.359762 9.562211 6.469098 4.254847 4.173377 2.088837 1.317134 1.366346 6.132694 3.451763 5.615475 4.142901 5.503081 7.523473 6.492001 4.878408 3.922849 8.215920 7.798614 5.353687 4.482467 2.103491 5.154331 0.000000 5.314526 9.040904 2.602394 2.610231 4.092243 4.608604 6.191645 7.017043 8.254287 2.168240 4.796822 2.705100 5.079194 3.428749 1.081907 3.896285 5.612051 5.908276 2.144102 3.414540 6.802036 7.053186 7.068517 7.422645 8.158290 0.000000 6.769124 10.621706 4.503438 5.749935 4.753356 2.615529 4.821798 5.285976 6.713233 3.408212 3.888097 4.629123 6.158994 2.152213 3.896999 1.082585 7.026211 6.876100 3.382159 2.146344 8.368772 8.239693 5.809768 8.880048 6.377533 4.978856 0.000000 4.878004 4.873186 7.869637 3.810670 2.648446 4.179009 3.152759 3.084648 4.306023 4.526299 3.152985 3.503604 2.138551 4.769144 5.653167 6.049345 3.387589 1.082345 6.720172 6.919286 3.878011 2.149569 3.918128 3.378852 3.801149 5.877067 6.518151 0.000000 7.804490 11.984508 2.582339 6.123850 6.051490 4.556451 6.881109 7.445379 8.927244 3.873972 5.666754 5.332841 7.478380 3.408408 3.401435 2.155777 8.259289 8.266758 2.148098 1.082778 9.632793 9.639078 7.887982 10.230311 8.626885 4.287574 2.499528 7.926762 0.000000 2.847126 2.858983 9.788370 4.956913 4.614181 6.676377 5.359206 6.213223 5.382379 6.591646 5.499620 5.249533 3.403105 7.171436 7.526459 8.530354 2.150605 3.876850 8.789167 9.261589 1.081106 3.413455 4.806843 2.158265 6.162514 7.407879 9.112779 4.959114 10.318112 0.000000 5.622359 2.871561 10.068332 5.382700 4.596339 6.428075 4.842322 4.716902 4.988467 6.726101 5.242018 5.459855 3.395918 7.099949 7.789702 8.438787 3.870790 2.150504 8.980930 9.296691 3.412265 1.081655 4.996190 2.155959 4.781111 7.814066 8.906561 2.483978 10.332104 4.306080 0.000000 3.219126 5.920278 8.524320 5.229538 3.271089 3.698683 2.139965 3.253521 2.149983 5.113630 2.845987 4.482369 3.188840 4.767683 6.427774 5.884137 3.118431 3.992322 7.239107 7.037772 3.874589 4.606283 1.078488 4.534630 3.162085 6.947567 6.013000 4.521042 7.942325 4.340969 5.465069 0.000000 6.849834 6.755291 10.432975 7.385395 5.223014 5.083441 3.130147 2.094242 2.156059 7.063196 4.439175 6.560736 5.040936 6.401358 8.436153 7.319342 5.797181 4.598201 9.094131 8.631265 6.128002 4.988151 3.142685 5.739744 1.078575 9.074550 7.132904 4.360546 9.418479 6.933660 5.069707 4.172559 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8323,-1.4675,2.219;5.4371,-1.5153,-.6246;-6.0558,-1.8091,-.4633;-.9594,-2.1803,-.5977;-.318,-.0233,-.1872;-1.8813,1.7304,.1524;.3939,2.2081,.1902;.6907,3.0885,-.8151;2.1978,3.2396,.8688;-2.6687,-.548,-.2569;-.6837,1.2903,.0588;-1.2942,-1.0251,-.3641;1.0668,-.4041,-.2948;-2.9142,.8181,-.0096;-3.7315,-1.4487,-.4138;-4.2402,1.2748,.0809;1.7054,-1.0733,.7525;1.7789,-.0901,-1.4476;-5.0104,-.9548,-.3165;-5.2914,.3905,-.0727;3.0468,-1.4238,.6572;3.1232,-.4241,-1.5601;1.3128,2.3121,1.1774;3.7363,-1.087,-.5026;1.7751,3.6773,-.3546;-3.5502,-2.4981,-.6051;-4.4258,2.3243,.2707;1.2745,.424,-2.2555;-6.3212,.7188,-.0077;3.5387,-1.9382,1.4709;3.6772,-.1737,-2.4546;1.2775,1.7175,2.0765;2.2793,4.4495,-.9139; 0.3513724 0.1230031 0.1034204 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= 614 RedAO= T EigKep= 1.45D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.34D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.12592192277 -1984.12592192 1 1.977785957969e+03 -9.489707704203e+03 3.116829618744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10199 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.88D-14 1.00D-09 XBig12= 4.25D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.88D-14 1.00D-09 XBig12= 6.06D+01 1.32D+00. 99 vectors produced by pass 2 Test12= 4.88D-14 1.00D-09 XBig12= 4.79D-01 6.95D-02. 99 vectors produced by pass 3 Test12= 4.88D-14 1.00D-09 XBig12= 2.87D-03 3.98D-03. 99 vectors produced by pass 4 Test12= 4.88D-14 1.00D-09 XBig12= 1.10D-05 2.54D-04. 99 vectors produced by pass 5 Test12= 4.88D-14 1.00D-09 XBig12= 3.15D-08 1.47D-05. 66 vectors produced by pass 6 Test12= 4.88D-14 1.00D-09 XBig12= 5.97D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 4.88D-14 1.00D-09 XBig12= 8.82D-14 2.44D-08. 2 vectors produced by pass 8 Test12= 4.88D-14 1.00D-09 XBig12= 1.49D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 665 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 486.773 0.839 332.438 -12.140 -12.068 271.306 506.117 -3.004 371.388 -11.719 -15.575 309.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85203S Thu Jul 1 21:53:28 2021 -101.57456 -101.56835 -24.70546 -19.12729 -14.42611 -14.41259 -14.36272 -14.34525 -14.32874 -10.32758 -10.31618 -10.27916 -10.26638 -10.26138 -10.26047 -10.25266 -10.24260 -10.23772 -10.21722 -10.20966 -10.20736 -10.20325 -10.20314 -10.20293 -10.19972 -9.48929 -9.48291 -7.25399 -7.24751 -7.24411 -7.24361 -7.23782 -7.23734 -1.24328 -1.11276 -1.08506 -1.02905 -0.96238 -0.92665 -0.91973 -0.89020 -0.88568 -0.86398 -0.84641 -0.80011 -0.77990 -0.77321 -0.75896 -0.71296 -0.69176 -0.65561 -0.65046 -0.63640 -0.63427 -0.62926 -0.59407 -0.58925 -0.57737 -0.54866 -0.52721 -0.52188 -0.51155 -0.49878 -0.48994 -0.48790 -0.48456 -0.47148 -0.47077 -0.46373 -0.45766 -0.45684 -0.44350 -0.43403 -0.42946 -0.42390 -0.41203 -0.41058 -0.39986 -0.38427 -0.38175 -0.37862 -0.35925 -0.34314 -0.33897 -0.33016 -0.32688 -0.31893 -0.31767 -0.30819 -0.30631 -0.29647 -0.28773 -0.27875 -0.26702 -0.25449 -0.07547 -0.06862 -0.04742 -0.04420 -0.02553 -0.01584 -0.00703 0.00155 0.00932 0.01601 0.01803 0.02262 0.02598 0.02990 0.03230 0.03862 0.04018 0.04502 0.04730 0.04976 0.05191 0.05536 0.06523 0.06803 0.06976 0.07310 0.07363 0.08112 0.08232 0.08985 0.09173 0.09447 0.10258 0.10606 0.10801 0.11202 0.11449 0.11646 0.11864 0.12396 0.12467 0.13190 0.13534 0.13814 0.13981 0.14226 0.14401 0.14549 0.15559 0.15746 0.15961 0.16291 0.16640 0.16790 0.16985 0.17190 0.17436 0.17603 0.17824 0.18277 0.18373 0.18608 0.19368 0.19680 0.19984 0.20089 0.20466 0.20526 0.20960 0.21288 0.21481 0.21682 0.22000 0.22177 0.22310 0.22925 0.23035 0.23363 0.23392 0.23781 0.23914 0.24253 0.24390 0.24790 0.25025 0.25331 0.25748 0.26179 0.26522 0.26641 0.26787 0.27179 0.27544 0.27825 0.28255 0.28642 0.28869 0.29232 0.29334 0.30038 0.30102 0.30286 0.31038 0.31368 0.31725 0.31903 0.32104 0.32517 0.32896 0.33074 0.34233 0.34332 0.34568 0.34800 0.35165 0.35934 0.36160 0.36673 0.36832 0.37608 0.38261 0.38549 0.39310 0.39754 0.40863 0.41247 0.41975 0.42653 0.43200 0.43456 0.43675 0.44349 0.44956 0.45479 0.46400 0.46575 0.47227 0.48267 0.49065 0.49397 0.50072 0.50841 0.52060 0.52557 0.52896 0.53594 0.53885 0.55043 0.56403 0.57070 0.57260 0.58546 0.58929 0.59159 0.59545 0.59863 0.60119 0.60694 0.61251 0.61734 0.62389 0.63059 0.63253 0.64261 0.64569 0.65181 0.66431 0.67272 0.67365 0.67960 0.68194 0.68641 0.69768 0.69868 0.70667 0.71304 0.71884 0.72592 0.72994 0.73182 0.73731 0.74020 0.74655 0.76141 0.76408 0.76942 0.78779 0.79829 0.80074 0.80955 0.82447 0.82786 0.82854 0.83115 0.83654 0.84431 0.84572 0.85713 0.86083 0.86576 0.87236 0.87336 0.87737 0.89077 0.89383 0.89805 0.90581 0.90876 0.91804 0.92029 0.92517 0.92885 0.93902 0.94056 0.94457 0.95413 0.95839 0.96646 0.96912 0.97461 0.97680 0.98056 0.98649 0.99853 0.99938 1.00343 1.01080 1.01448 1.02260 1.02500 1.03501 1.03792 1.05539 1.06939 1.07102 1.08127 1.08737 1.09097 1.09642 1.09894 1.12156 1.13829 1.14988 1.15858 1.16561 1.16801 1.17684 1.18227 1.20097 1.20712 1.22200 1.22995 1.23947 1.24404 1.26040 1.26872 1.28466 1.29223 1.29716 1.31197 1.31859 1.33395 1.34716 1.36124 1.37161 1.38520 1.39988 1.42180 1.42466 1.43397 1.45961 1.48364 1.48901 1.49282 1.49460 1.50454 1.52416 1.52796 1.53531 1.54296 1.55301 1.55821 1.56854 1.57652 1.58192 1.59131 1.59589 1.60195 1.61573 1.61598 1.63147 1.64434 1.65883 1.66929 1.68408 1.69003 1.70125 1.70558 1.72190 1.73286 1.74113 1.74911 1.75131 1.76969 1.77756 1.79112 1.80713 1.82059 1.82775 1.84693 1.85324 1.85980 1.87425 1.87578 1.88621 1.89152 1.90309 1.91121 1.92853 1.95016 1.95191 1.96264 1.96966 1.98010 1.98426 1.99074 2.00645 2.01571 2.01783 2.03045 2.04464 2.05908 2.06692 2.07846 2.09109 2.09131 2.10964 2.13404 2.13973 2.17219 2.18287 2.19847 2.22362 2.23366 2.25449 2.27354 2.28302 2.28651 2.29177 2.31338 2.32847 2.33193 2.34388 2.35259 2.36091 2.37565 2.40457 2.41171 2.42058 2.43797 2.44825 2.46611 2.49201 2.52303 2.53550 2.55221 2.56246 2.57197 2.58101 2.58398 2.59219 2.60162 2.61431 2.62322 2.64693 2.64947 2.67053 2.67810 2.68940 2.70532 2.72088 2.72618 2.73043 2.73493 2.73984 2.75885 2.76585 2.77195 2.77556 2.77738 2.79588 2.80089 2.80913 2.81379 2.82669 2.84439 2.85167 2.85304 2.86514 2.87505 2.87908 2.89381 2.90954 2.91517 2.93331 2.94092 2.95344 2.96659 2.98066 2.98578 2.99992 3.03682 3.06731 3.08532 3.10692 3.12863 3.14385 3.16308 3.17179 3.20693 3.22151 3.22933 3.24481 3.30561 3.34101 3.34957 3.35512 3.38825 3.42098 3.45710 3.49032 3.51084 3.53768 3.55037 3.55312 3.57156 3.60784 3.64570 3.66863 3.67055 3.68879 3.70250 3.75505 3.77326 3.80030 3.82322 3.84014 3.88584 3.92652 3.94223 3.95346 3.95674 3.96538 3.97856 3.99251 4.04075 4.07146 4.08315 4.10954 4.12488 4.15488 4.17986 4.32447 4.44080 4.46387 4.64844 4.74458 4.82444 4.82832 4.85177 4.87690 4.99558 5.09519 5.21656 5.27044 5.32822 5.41237 5.80803 6.31587 6.43487 6.72838 9.77378 9.84669 23.52961 23.59621 23.85343 23.88391 23.89750 23.91169 23.92464 23.93657 23.94743 23.95848 24.01419 24.02709 24.06023 24.08888 24.15099 24.16820 25.83714 25.95793 26.09063 26.33826 26.60228 26.82091 35.49829 35.52046 35.57352 35.67742 35.72534 50.05078 66.78455 215.76602 215.85252 1-A. Mulliken charges: 1 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.267640 0.413995 -0.200810 -0.352068 0.329639 -0.206648 0.410860 -0.192725 -0.189352 0.736808 -0.090386 0.012770 0.040745 -0.508155 -0.415646 -0.114655 -0.517188 -0.136308 -0.273239 0.093330 -0.279332 -0.645063 -0.128325 0.396621 -0.031466 0.189123 0.179329 0.198453 0.191021 0.207841 0.199105 0.224293 0.189794 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C 0.267640 0.413995 -0.200810 -0.352068 0.329639 -0.206648 0.410860 -0.192725 -0.189352 0.736808 -0.090386 0.012770 0.040745 -0.508155 -0.226523 0.064674 -0.517188 0.062145 -0.273239 0.284351 -0.071491 -0.445958 0.095968 0.396621 0.158328 -0.00000 -4.60495695e-01 7.12946742e-01 3.81021737e-03 4.86772606e+02 8.39255546e-01 3.32438353e+02 -1.21398086e+01 -1.20675022e+01 2.71306085e+02 -8.3611 -5.5884 -0.0021 -0.0015 -0.0007 9.9892 16.0999 26.5740 33.4175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4062 25.9859 33.3988 49.6995 59.3815 72.9510 111.8561 138.2690 143.4515 174.7883 177.0958 181.8495 227.2307 245.9472 272.8268 283.3512 323.9407 362.4510 383.0300 399.4779 416.8233 425.1709 455.6044 461.2472 471.7512 524.7387 529.9581 568.1811 570.3416 579.5849 623.4895 648.4962 671.4349 680.7489 692.0851 714.2788 723.5199 729.3619 782.7578 797.5621 800.6692 824.5562 848.5532 855.8624 888.9045 895.2465 905.2566 920.0299 922.4944 952.4223 966.6624 985.5382 988.0130 1017.9037 1064.6663 1099.0950 1114.4499 1128.7368 1141.0833 1168.4207 1176.6244 1181.1238 1234.4621 1239.5339 1261.4306 1278.4647 1287.5770 1299.0856 1306.9484 1312.5942 1349.5031 1374.0154 1392.2115 1414.4382 1436.0983 1471.4427 1501.7964 1507.6656 1537.6982 1602.4814 1606.9804 1618.6374 1650.9414 1666.6481 1900.8023 3201.7218 3207.1629 3214.0769 3215.7801 3218.7035 3223.6287 3268.4360 3272.0397 6.3462 11.1916 12.2719 8.4753 6.7280 9.3511 13.6171 6.8594 6.4097 6.8497 12.5737 8.8560 13.3047 11.2909 8.4833 8.9949 10.4168 8.0465 6.8661 11.3604 7.2373 4.5794 5.3642 7.9645 4.1979 8.4597 5.3271 4.9325 6.9691 3.6985 6.1569 6.3621 3.8688 5.0795 7.4209 5.2842 4.8644 9.9364 5.8763 4.0642 7.3149 4.2113 1.7870 1.6899 1.4373 1.4154 1.5607 1.4443 6.5252 8.3515 4.8253 1.4003 1.3355 6.5097 4.0300 2.9358 2.4402 2.2611 1.4848 1.5846 3.2370 3.5952 2.1166 1.8721 3.8662 2.6964 2.0487 2.3164 4.1092 3.0418 7.2290 9.7316 5.8949 3.1755 4.4116 5.4880 2.5766 3.0311 3.8657 7.9487 7.8820 6.4697 7.1073 12.5354 12.6839 1.0903 1.0904 1.0969 1.0933 1.0967 1.0938 1.0959 1.1010 0.0005 0.0045 0.0081 0.0123 0.0140 0.0293 0.1004 0.0773 0.0777 0.1233 0.2323 0.1725 0.4048 0.4024 0.3720 0.4255 0.6440 0.6228 0.5935 1.0681 0.7409 0.4877 0.6560 0.9983 0.5504 1.3724 0.8815 0.9382 1.3357 0.7320 1.4102 1.5764 1.0276 1.3869 2.0943 1.5884 1.5003 3.1143 2.1213 1.5232 2.7629 1.6870 0.7581 0.7293 0.6691 0.6684 0.7535 0.7203 3.2717 4.4635 2.6566 0.8014 0.7681 3.9740 2.6914 2.0895 1.7856 1.6973 1.1390 1.2746 2.6404 2.9551 1.9004 1.6947 3.6246 2.5967 2.0011 2.3032 4.1354 3.0877 7.7567 10.8247 6.7319 3.7430 5.3606 7.0008 3.4239 4.0594 5.3854 12.0264 11.9925 9.9870 11.4135 20.5153 27.0009 6.5849 6.6081 6.6759 6.6615 6.6941 6.6968 6.8978 6.9447 2.1505 1.5319 0.5750 0.6851 2.5661 0.4374 3.9414 0.7823 1.1649 0.1189 0.4585 4.6860 2.3418 1.9762 7.8300 1.5259 0.4488 0.2388 9.8678 8.2006 10.6472 3.5979 2.3421 53.9683 7.7068 16.1187 2.1639 10.7813 4.0020 22.0185 17.2964 12.5318 50.2124 18.2155 10.4036 2.9915 4.0210 1.4702 99.2931 15.1608 115.2805 87.7272 9.7442 84.9861 31.6844 29.2994 31.6898 7.6803 22.5734 48.8729 40.9880 0.3337 0.6874 108.8483 37.7358 79.7791 45.8130 74.0334 34.7841 24.7501 34.9886 46.2323 77.1947 11.4291 79.6883 131.4567 193.4947 75.3673 64.6512 118.9324 122.0410 174.5153 48.5831 25.8101 131.9602 72.1839 421.8628 136.4407 118.5341 29.3727 17.2959 97.9704 112.5363 958.9794 720.0848 1.0265 0.0860 0.3698 10.3036 2.8652 5.4973 0.6626 10.6638 0.01 0.16 0.02 -0.00 0.06 -0.01 -0.02 -0.00 -0.04 -0.01 0.00 -0.08 -0.02 -0.00 -0.04 -0.02 -0.02 0.06 -0.01 -0.03 0.04 0.22 -0.24 -0.07 -0.01 -0.09 0.12 -0.02 -0.01 -0.02 -0.02 -0.02 0.02 -0.02 -0.00 -0.06 -0.02 0.01 -0.04 -0.02 -0.02 0.04 -0.02 -0.00 -0.05 -0.02 -0.03 0.08 0.00 0.08 -0.01 -0.03 -0.05 -0.07 -0.02 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.10 0.00 -0.03 -0.04 -0.06 -0.14 0.05 0.16 -0.01 0.04 -0.02 0.21 -0.26 -0.01 -0.02 0.01 -0.10 -0.02 -0.03 0.13 -0.05 -0.10 -0.09 -0.02 -0.03 0.08 0.02 0.16 0.03 -0.04 -0.08 -0.08 -0.33 0.20 0.25 0.36 -0.40 -0.07 -0.17 -0.13 -0.14 0.06 0.12 0.23 -0.01 0.01 0.17 -0.02 0.04 -0.28 -0.00 0.01 -0.12 0.02 -0.01 0.06 0.02 -0.01 -0.07 0.01 -0.04 -0.10 0.08 -0.04 -0.15 -0.00 0.02 -0.05 0.01 -0.01 -0.03 -0.01 0.02 -0.17 0.00 -0.01 -0.07 0.01 -0.00 0.08 -0.01 0.02 -0.02 0.02 -0.02 0.23 -0.07 -0.05 -0.05 0.08 0.05 -0.01 -0.01 0.01 0.13 0.01 -0.01 0.26 -0.05 -0.01 0.04 0.10 0.08 0.08 0.06 -0.02 -0.11 0.03 0.06 0.10 0.04 -0.06 -0.15 -0.02 0.04 -0.11 0.03 -0.03 0.32 0.13 0.07 -0.02 0.01 -0.02 0.37 -0.10 -0.03 0.05 0.16 0.13 0.13 0.08 -0.01 -0.10 0.04 -0.08 -0.18 0.07 -0.18 0.02 0.06 0.34 -0.00 -0.10 0.13 -0.03 -0.11 -0.09 0.23 -0.04 -0.08 0.09 0.01 -0.00 -0.07 0.03 -0.09 -0.02 0.04 -0.09 -0.02 0.12 -0.20 -0.08 -0.06 -0.00 0.07 0.00 -0.05 -0.00 -0.07 -0.06 0.14 -0.04 -0.09 0.04 -0.01 0.03 -0.05 -0.09 0.03 0.08 0.00 0.09 -0.16 0.01 -0.08 0.01 -0.08 -0.03 0.03 -0.07 0.09 -0.03 -0.03 0.12 -0.15 0.04 0.03 -0.01 -0.06 0.08 0.01 0.08 -0.16 -0.05 0.01 0.13 -0.00 0.10 -0.16 -0.06 -0.12 0.01 0.17 0.03 0.11 -0.25 -0.13 -0.05 0.05 -0.02 0.17 -0.24 0.09 0.06 -0.03 -0.09 0.15 0.01 0.08 -0.16 -0.06 0.12 -0.19 -0.07 -0.04 -0.08 -0.08 0.01 -0.01 0.01 0.01 -0.06 0.34 0.00 -0.00 0.03 0.01 0.02 -0.06 0.00 0.05 -0.24 0.01 0.01 -0.05 0.17 -0.00 -0.02 -0.12 0.04 0.24 0.01 0.01 -0.02 0.00 0.03 -0.14 0.01 0.01 -0.02 0.01 0.02 -0.04 0.00 0.04 -0.18 0.01 -0.02 0.14 0.00 0.04 -0.23 -0.02 -0.02 -0.05 0.04 0.05 -0.01 0.01 -0.02 0.13 0.00 0.01 -0.07 -0.02 -0.03 -0.03 0.04 0.05 0.01 -0.17 0.04 0.11 0.01 0.00 -0.01 0.08 0.01 0.16 0.01 -0.05 0.28 -0.00 0.07 -0.36 0.06 0.08 -0.00 0.00 0.01 -0.08 -0.04 -0.07 -0.04 0.06 0.08 0.03 -0.32 0.06 0.11 0.17 0.01 0.23 0.01 0.15 0.01 0.05 0.08 0.06 -0.06 0.08 0.08 -0.06 -0.07 -0.08 0.00 -0.08 -0.09 0.05 -0.05 -0.03 0.06 -0.10 -0.02 -0.07 0.09 0.12 -0.04 -0.01 0.10 -0.01 -0.02 -0.05 0.04 -0.08 -0.05 -0.03 -0.06 -0.07 -0.01 -0.11 -0.10 0.03 -0.02 -0.03 -0.05 0.01 -0.01 0.04 0.02 0.01 0.01 0.01 -0.03 -0.02 -0.21 -0.13 -0.03 0.05 0.03 0.02 0.05 0.04 0.03 0.06 0.02 -0.01 -0.18 -0.10 0.06 -0.15 -0.02 0.02 -0.03 -0.01 -0.12 0.14 0.18 -0.08 0.00 -0.02 0.08 0.03 0.02 -0.04 -0.30 -0.18 0.03 0.08 0.08 0.05 0.17 0.08 -0.01 -0.26 -0.12 0.15 -0.27 -0.10 -0.22 0.28 0.29 0.05 -0.14 -0.01 0.05 0.03 0.00 -0.05 0.14 -0.12 -0.05 -0.07 0.05 0.02 -0.07 0.01 0.06 -0.04 0.05 0.05 -0.05 -0.08 0.06 -0.15 -0.16 -0.27 0.39 0.08 -0.00 -0.01 0.03 0.05 -0.06 -0.01 -0.01 -0.05 0.03 0.02 -0.09 0.00 0.04 -0.01 0.08 -0.04 0.04 -0.03 0.06 0.03 0.12 0.03 -0.08 -0.00 0.01 -0.10 -0.01 -0.02 0.09 -0.02 0.03 0.08 0.07 0.04 -0.05 -0.01 0.01 -0.07 -0.01 -0.16 0.28 0.07 0.03 -0.04 -0.01 -0.12 0.12 -0.06 -0.08 0.04 -0.08 0.10 0.03 0.17 -0.01 -0.12 -0.01 0.04 0.11 0.08 0.06 -0.04 -0.00 -0.00 -0.07 -0.02 -0.23 0.40 0.15 -0.16 0.11 -0.10 -0.17 0.10 -0.22 0.01 -0.03 0.09 0.03 0.00 -0.20 0.01 -0.11 0.54 0.01 0.03 -0.18 0.01 -0.02 0.09 0.02 0.00 -0.06 0.06 0.06 0.00 0.00 -0.04 0.07 0.02 -0.04 0.18 0.01 0.01 -0.08 0.02 -0.04 0.21 0.01 0.04 -0.20 0.02 -0.03 0.14 0.03 -0.04 0.13 0.01 -0.04 0.13 -0.06 0.01 -0.17 0.08 0.07 -0.14 0.03 -0.02 0.00 0.02 -0.03 0.05 -0.07 -0.02 -0.10 0.09 0.06 -0.06 -0.02 -0.05 -0.02 0.01 0.00 -0.04 0.05 0.03 0.08 0.04 -0.03 0.13 0.00 -0.05 0.15 0.14 0.11 -0.16 0.02 -0.03 -0.01 -0.13 -0.05 -0.08 0.15 0.08 -0.01 -0.06 -0.10 -0.05 0.07 0.05 0.14 0.11 0.06 0.06 0.03 -0.10 -0.03 -0.12 0.10 -0.00 -0.05 -0.09 0.07 -0.01 -0.07 -0.05 -0.01 -0.04 -0.12 -0.03 -0.06 -0.09 -0.01 -0.00 -0.03 -0.06 -0.08 0.02 -0.04 -0.03 -0.11 -0.02 -0.06 -0.11 -0.03 -0.07 -0.04 0.02 -0.01 0.01 -0.02 -0.03 -0.06 -0.09 0.01 -0.12 -0.00 -0.01 0.10 0.04 0.01 0.01 0.10 0.19 0.10 -0.07 0.04 0.00 -0.03 0.02 0.16 0.05 0.02 0.01 0.12 0.28 0.14 -0.06 -0.11 -0.05 0.08 0.11 0.05 -0.03 -0.02 0.03 -0.13 0.02 -0.19 0.05 -0.02 0.19 0.13 0.26 0.13 -0.02 0.03 0.29 0.03 -0.03 -0.01 0.16 0.41 0.19 -0.08 -0.15 -0.08 -0.03 0.02 0.09 0.03 -0.09 0.07 -0.03 0.06 -0.00 0.07 -0.07 -0.07 0.02 0.03 0.14 -0.01 0.06 0.03 -0.02 0.09 -0.18 0.00 0.07 -0.11 0.09 0.14 -0.04 0.02 -0.06 0.05 0.01 0.06 -0.13 -0.01 0.09 -0.14 0.00 0.06 0.00 -0.03 0.00 0.06 -0.01 0.05 -0.07 0.04 0.04 -0.16 -0.03 -0.04 0.17 -0.02 -0.01 0.05 -0.07 -0.10 0.00 0.03 -0.03 -0.01 -0.00 -0.08 0.24 -0.02 -0.01 0.02 -0.09 -0.14 -0.04 -0.04 -0.04 -0.06 -0.05 -0.05 -0.01 0.10 0.05 0.06 0.08 0.06 -0.27 -0.07 -0.07 0.30 -0.11 -0.14 -0.00 -0.01 -0.15 0.44 0.00 0.01 0.02 -0.13 -0.21 -0.08 -0.12 -0.10 -0.10 0.16 0.07 0.15 0.06 -0.15 -0.08 0.03 -0.13 0.03 -0.04 0.02 -0.03 -0.01 0.02 0.00 -0.01 0.03 -0.04 -0.05 0.01 0.01 -0.06 0.04 0.00 -0.03 0.04 0.01 -0.00 -0.06 -0.01 -0.03 0.00 0.05 -0.04 0.02 -0.01 -0.01 0.02 0.01 0.02 0.06 -0.02 -0.04 0.00 0.03 -0.03 0.00 0.07 -0.05 0.01 0.00 0.08 0.22 0.05 0.01 -0.08 -0.07 -0.04 0.01 0.02 -0.05 0.01 -0.01 0.14 0.40 0.14 0.02 -0.09 -0.07 -0.05 -0.02 -0.01 0.09 0.16 0.05 -0.00 -0.02 0.01 -0.04 -0.00 0.08 -0.05 0.01 -0.02 -0.01 -0.23 -0.15 -0.05 0.01 -0.05 0.15 0.54 0.22 -0.04 -0.30 -0.16 -0.07 -0.03 -0.02 0.03 -0.03 0.02 0.31 -0.00 0.01 0.13 -0.02 0.24 -0.05 -0.03 -0.02 -0.06 0.10 -0.03 -0.02 0.10 -0.04 -0.12 0.04 0.05 -0.15 0.12 0.04 -0.08 0.06 0.01 -0.02 -0.08 -0.02 -0.08 0.06 0.06 -0.10 0.08 0.01 -0.05 0.10 0.00 0.01 0.05 -0.09 -0.12 0.05 0.04 -0.06 0.03 0.06 -0.14 0.02 -0.00 0.02 -0.09 -0.17 0.08 0.01 -0.08 -0.08 -0.00 0.01 -0.12 -0.00 -0.03 -0.03 -0.25 -0.23 0.08 -0.09 -0.10 -0.12 0.03 0.01 0.05 -0.18 -0.14 0.00 -0.06 -0.02 -0.03 0.03 0.08 -0.17 0.02 -0.03 0.14 0.08 -0.07 -0.13 -0.02 -0.08 -0.09 -0.32 -0.24 0.09 -0.02 -0.08 -0.17 0.04 0.02 0.08 -0.12 -0.05 0.01 0.02 0.06 -0.03 0.01 -0.02 -0.00 0.04 -0.26 -0.01 0.05 -0.29 -0.01 -0.02 0.03 0.01 0.02 -0.14 0.03 -0.00 -0.18 0.10 0.09 -0.08 -0.03 -0.05 0.06 0.00 -0.07 0.32 0.01 0.02 -0.15 -0.01 -0.01 0.02 -0.02 -0.02 0.02 0.01 -0.03 0.12 0.00 -0.08 0.39 0.01 -0.02 0.06 -0.02 -0.03 0.02 -0.02 0.02 0.04 0.00 -0.03 0.11 0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.01 0.05 0.04 -0.05 -0.08 -0.10 -0.02 0.01 0.02 0.06 0.06 0.07 0.01 -0.09 0.46 0.00 0.00 -0.06 -0.02 0.04 0.05 0.01 0.02 -0.16 -0.01 -0.04 -0.00 -0.01 0.09 0.06 -0.13 -0.16 -0.15 0.10 0.11 0.19 -0.20 0.07 -0.06 0.30 0.06 -0.22 -0.10 0.06 -0.04 0.02 0.06 0.00 0.05 0.04 0.08 -0.09 0.00 -0.08 -0.16 0.12 0.05 -0.10 0.06 0.02 -0.02 -0.10 -0.03 -0.04 0.00 0.02 -0.07 0.04 0.00 0.02 0.05 0.03 0.11 0.02 0.11 -0.08 -0.00 -0.03 -0.06 0.00 0.05 -0.08 0.00 0.01 0.11 -0.04 0.08 0.16 -0.09 0.11 -0.07 0.01 0.03 -0.08 0.01 0.06 0.13 -0.16 0.11 0.13 -0.22 0.11 -0.13 0.02 0.02 0.18 -0.20 0.10 -0.01 -0.07 -0.02 -0.08 -0.00 0.05 -0.07 0.01 0.01 0.24 -0.08 0.07 -0.08 -0.00 0.08 0.08 -0.17 0.14 0.11 -0.28 0.08 -0.18 0.04 0.03 0.07 -0.14 -0.05 0.01 -0.02 -0.01 -0.09 0.03 0.07 -0.26 0.30 0.01 0.43 -0.02 0.00 0.04 0.05 0.05 -0.04 -0.09 -0.10 -0.11 0.13 0.08 -0.05 0.08 0.04 0.04 -0.04 -0.03 0.07 -0.23 -0.04 -0.00 0.02 0.00 0.15 -0.09 -0.00 0.03 0.12 0.04 0.08 -0.20 -0.08 -0.05 -0.16 0.01 0.14 -0.09 -0.02 -0.01 0.05 0.00 -0.04 0.06 -0.02 -0.02 0.00 0.03 0.09 0.01 0.06 -0.05 -0.02 -0.05 -0.08 -0.06 -0.10 -0.05 0.07 0.04 -0.09 -0.04 -0.08 0.03 -0.03 -0.03 -0.16 -0.18 0.01 0.28 -0.07 -0.02 -0.07 0.06 0.00 0.11 0.06 0.11 -0.03 -0.04 -0.08 -0.09 -0.13 -0.12 -0.08 0.10 0.06 0.09 -0.10 -0.07 0.00 -0.03 0.07 0.01 0.02 -0.05 -0.15 -0.02 0.17 0.04 0.01 0.01 -0.01 0.04 -0.11 -0.01 -0.08 0.30 0.04 0.10 -0.19 0.17 0.20 -0.11 0.04 -0.00 0.05 -0.04 -0.07 0.01 0.01 0.05 -0.05 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.10 0.23 -0.07 -0.04 -0.16 -0.03 -0.07 0.03 -0.03 -0.01 0.03 0.03 -0.03 0.02 -0.08 -0.03 -0.14 -0.04 -0.01 -0.26 -0.02 -0.02 0.04 0.03 -0.02 0.05 -0.03 0.01 -0.12 0.01 -0.02 0.05 0.16 0.12 0.06 -0.07 -0.03 -0.19 -0.03 -0.08 0.06 0.05 -0.03 0.00 -0.03 0.05 -0.43 -0.04 -0.02 0.05 0.05 -0.01 0.06 -0.13 -0.07 -0.17 0.23 0.16 0.18 -0.00 -0.02 0.03 -0.03 0.03 -0.01 0.23 0.09 0.08 0.12 0.01 0.00 0.02 0.01 -0.04 -0.02 0.01 0.12 -0.16 -0.07 -0.13 -0.15 -0.06 -0.08 -0.23 -0.22 0.01 0.12 0.05 0.02 -0.06 -0.03 -0.05 0.09 0.01 -0.00 0.03 0.06 0.02 0.04 0.02 0.12 0.14 0.10 -0.05 0.09 0.10 0.05 -0.01 0.02 0.03 0.01 0.02 0.01 0.17 0.14 -0.04 0.10 0.13 -0.09 -0.02 -0.02 0.01 -0.01 -0.04 -0.01 -0.26 -0.20 -0.09 -0.03 -0.03 -0.00 -0.16 -0.13 0.02 0.09 0.09 -0.06 0.14 0.11 0.06 0.01 0.02 0.01 0.09 0.10 -0.18 -0.02 -0.03 0.00 -0.01 -0.08 -0.02 -0.37 -0.25 -0.13 -0.10 -0.11 0.10 -0.04 0.08 -0.19 0.05 -0.05 0.11 -0.05 -0.03 0.08 0.01 0.04 -0.08 0.01 -0.08 0.50 -0.00 0.02 -0.06 0.07 -0.08 -0.15 0.08 -0.02 -0.09 -0.05 -0.01 0.04 -0.02 -0.01 0.07 -0.00 -0.02 0.07 0.00 -0.02 0.19 0.03 0.05 0.14 -0.02 -0.01 0.09 -0.03 0.03 -0.19 -0.03 -0.02 0.03 0.15 0.02 0.00 -0.12 0.08 0.07 -0.04 0.00 -0.11 -0.03 -0.01 -0.04 0.12 0.01 -0.09 -0.12 0.02 -0.09 -0.00 -0.09 -0.09 0.02 0.01 -0.14 0.00 0.04 0.04 -0.02 0.05 -0.26 -0.05 -0.02 0.04 -0.19 0.11 0.13 -0.03 -0.01 -0.01 0.18 -0.01 -0.13 -0.23 0.02 -0.16 -0.03 -0.16 -0.13 -0.01 0.11 0.13 -0.01 0.03 -0.03 -0.02 -0.03 0.02 0.12 0.04 0.03 -0.22 -0.13 -0.05 0.02 -0.10 0.10 0.01 -0.08 -0.04 -0.18 0.26 0.06 -0.06 0.25 0.04 0.07 -0.07 -0.04 0.03 -0.05 0.03 0.02 -0.01 -0.00 -0.03 -0.09 0.04 -0.03 -0.18 -0.03 0.05 -0.07 0.02 0.05 -0.02 -0.06 0.10 0.01 0.02 0.02 -0.13 -0.03 -0.09 -0.16 -0.05 0.10 0.04 -0.03 0.10 0.04 -0.01 0.05 -0.01 -0.02 -0.01 0.12 0.02 -0.16 0.17 0.04 0.03 0.14 0.02 0.12 -0.01 -0.03 0.01 -0.02 -0.08 0.15 0.02 0.03 -0.16 -0.25 -0.07 0.10 0.03 -0.01 0.08 -0.01 -0.04 -0.01 0.23 0.05 -0.28 0.24 0.08 0.27 -0.14 -0.08 -0.01 0.01 0.01 0.05 -0.05 -0.02 -0.02 -0.01 -0.00 0.30 0.16 0.03 -0.03 0.05 0.05 -0.02 0.05 0.00 0.02 -0.04 -0.01 -0.01 -0.05 -0.01 -0.03 0.00 0.01 -0.01 0.02 0.01 -0.02 0.04 0.02 0.03 0.08 0.04 -0.09 -0.19 -0.08 -0.03 0.04 -0.00 -0.01 0.03 -0.01 -0.05 0.02 -0.01 -0.05 -0.14 -0.07 -0.12 -0.30 -0.12 -0.03 0.01 0.00 -0.05 -0.00 0.02 -0.02 -0.04 -0.04 0.03 0.19 0.09 0.00 -0.04 -0.00 0.08 0.23 0.09 -0.04 -0.01 0.00 -0.00 0.03 -0.02 -0.07 0.02 -0.03 -0.18 -0.51 -0.22 -0.05 -0.01 0.04 -0.05 -0.13 -0.07 0.05 0.35 0.14 0.01 -0.05 -0.01 -0.05 -0.00 0.01 -0.20 -0.06 0.26 0.26 -0.09 0.05 0.01 0.03 -0.00 -0.03 -0.03 0.01 -0.05 0.01 -0.06 -0.01 0.01 0.03 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.01 -0.01 -0.02 -0.02 -0.04 -0.05 0.02 0.04 0.02 -0.01 -0.01 0.02 -0.03 0.02 0.03 -0.01 -0.00 -0.06 0.02 0.06 -0.09 0.07 0.00 0.04 -0.01 0.02 0.05 -0.01 -0.00 -0.01 0.13 -0.27 -0.06 0.12 -0.28 0.01 0.00 -0.00 0.05 0.09 -0.32 0.00 0.00 0.00 0.03 -0.04 0.04 0.03 -0.01 0.00 -0.22 0.10 0.09 0.04 -0.02 -0.02 0.11 0.13 -0.34 -0.24 0.20 -0.38 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 -0.02 0.02 -0.01 -0.01 -0.17 0.23 0.03 -0.20 0.09 0.02 -0.02 0.06 0.02 0.00 0.09 0.05 0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.05 -0.02 0.01 0.02 0.07 0.01 -0.01 0.05 0.03 -0.04 0.13 0.03 -0.03 0.01 -0.01 0.02 0.07 -0.00 0.20 -0.18 -0.06 0.02 -0.04 -0.07 -0.03 0.00 -0.02 -0.02 -0.04 -0.02 0.19 -0.22 -0.00 0.22 -0.25 0.00 -0.02 -0.01 0.01 0.00 0.01 0.05 -0.01 -0.06 -0.02 0.01 0.02 0.05 -0.04 -0.02 0.01 0.44 -0.13 -0.10 -0.17 -0.06 -0.14 0.00 -0.08 -0.05 0.17 -0.42 0.00 -0.06 -0.04 0.02 0.01 0.01 0.06 -0.02 -0.08 -0.03 -0.06 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.09 -0.01 0.02 0.01 0.00 0.01 -0.02 0.00 0.05 -0.22 0.01 -0.02 0.07 -0.04 -0.06 0.06 0.02 0.02 -0.02 0.00 0.01 0.01 0.00 0.02 -0.08 -0.01 0.03 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.05 0.02 -0.03 0.06 -0.00 -0.06 0.32 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.01 -0.21 0.02 0.01 -0.23 -0.01 0.00 -0.00 0.01 0.00 0.00 0.04 0.01 0.06 0.00 0.01 0.01 -0.03 -0.03 -0.01 0.06 -0.07 0.32 -0.03 -0.13 0.65 0.01 -0.02 -0.02 0.01 0.01 -0.33 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.09 0.04 0.08 -0.07 -0.04 -0.06 -0.01 -0.02 0.07 -0.00 0.01 -0.02 -0.00 -0.02 0.05 0.01 0.03 -0.06 0.01 0.01 -0.02 0.01 0.02 -0.17 0.00 -0.01 0.05 -0.03 -0.03 0.05 0.01 0.01 -0.01 0.00 -0.06 0.34 0.01 0.00 -0.06 0.00 -0.02 0.18 -0.00 -0.00 -0.12 0.00 -0.02 0.13 -0.01 0.05 -0.25 0.00 0.02 -0.09 -0.09 -0.02 -0.06 0.09 0.06 -0.07 -0.01 0.01 -0.08 -0.00 -0.01 0.08 -0.06 0.06 0.02 0.08 -0.04 -0.03 0.02 0.02 0.05 -0.01 -0.03 0.02 -0.02 -0.02 -0.01 -0.01 0.11 -0.59 0.00 0.06 -0.32 0.17 0.14 -0.07 0.00 -0.02 0.16 -0.07 0.16 0.09 0.14 -0.07 -0.00 0.05 0.04 0.06 -0.04 -0.04 -0.05 0.09 0.02 -0.08 0.18 -0.04 -0.03 0.12 0.03 0.01 0.08 -0.06 -0.01 -0.21 0.01 0.00 -0.07 0.06 0.00 0.02 -0.01 0.00 0.03 0.01 0.00 0.03 0.03 0.00 -0.02 -0.08 -0.02 -0.08 0.05 0.02 -0.08 -0.09 -0.02 -0.28 -0.02 -0.04 0.03 -0.05 -0.01 0.00 -0.05 -0.00 0.08 0.01 0.01 -0.20 -0.05 -0.14 -0.15 0.12 0.12 0.06 0.04 0.00 0.07 0.04 0.00 -0.12 0.12 0.09 -0.18 -0.09 0.16 0.04 0.02 0.00 -0.03 -0.09 0.10 0.02 0.03 0.00 -0.06 -0.06 0.01 0.14 0.01 0.03 0.03 0.33 0.14 0.07 0.04 0.01 -0.22 0.35 0.29 -0.22 -0.07 0.14 0.07 0.02 0.01 0.01 0.03 -0.00 0.01 -0.02 -0.02 0.05 -0.00 -0.01 0.04 -0.00 0.01 -0.05 -0.08 -0.02 -0.05 0.02 -0.02 -0.04 0.02 -0.03 0.02 -0.02 0.01 0.02 -0.02 0.01 0.02 0.02 0.00 0.01 -0.05 0.05 -0.04 0.02 -0.01 -0.01 -0.07 0.01 -0.01 0.21 0.06 0.01 -0.04 0.02 -0.01 -0.00 -0.04 0.03 -0.01 -0.01 0.02 0.31 0.09 -0.07 -0.13 -0.07 0.01 0.03 -0.01 0.01 0.03 0.02 -0.10 -0.15 -0.06 0.00 0.07 0.08 0.04 -0.01 0.00 0.00 0.01 0.05 -0.00 0.02 0.01 -0.06 0.00 -0.11 0.07 0.01 -0.06 -0.12 -0.45 -0.24 0.01 0.04 0.02 -0.26 -0.53 -0.21 0.01 0.08 0.09 0.07 -0.00 0.00 -0.03 0.03 0.01 -0.01 -0.00 0.02 -0.04 0.01 0.00 0.21 0.26 0.05 0.03 -0.05 -0.01 0.00 -0.04 0.01 -0.21 -0.17 -0.03 0.01 -0.02 0.01 0.12 -0.03 -0.01 0.06 0.09 0.02 -0.01 -0.05 -0.01 -0.14 -0.04 0.01 0.04 -0.03 0.00 0.04 -0.01 -0.01 -0.29 -0.08 -0.02 0.11 -0.09 -0.01 -0.31 0.04 0.01 0.02 -0.04 -0.01 0.05 -0.01 -0.02 0.20 0.09 0.01 -0.18 -0.03 -0.00 0.03 -0.00 -0.00 0.05 -0.01 -0.03 0.12 0.00 -0.03 0.02 0.01 -0.01 0.06 0.08 0.02 -0.00 -0.11 0.00 -0.28 0.05 0.03 0.05 -0.00 -0.01 -0.30 -0.38 -0.05 0.06 0.01 -0.01 0.06 -0.03 -0.03 0.24 -0.04 -0.06 0.01 0.12 0.02 -0.01 -0.03 0.08 0.00 0.01 -0.03 0.01 -0.02 0.00 -0.04 -0.02 -0.04 0.01 -0.02 0.26 -0.01 -0.01 0.06 -0.00 0.01 -0.04 0.03 0.02 -0.05 -0.02 -0.01 0.02 0.01 -0.01 -0.11 -0.01 -0.00 0.16 0.01 -0.03 0.10 0.01 0.10 -0.16 0.02 -0.00 -0.17 -0.02 -0.02 0.08 0.04 -0.02 0.02 -0.12 0.03 -0.12 0.12 0.04 -0.19 -0.02 0.03 -0.10 0.01 0.02 0.02 -0.13 0.03 0.00 0.13 -0.04 -0.03 -0.02 -0.02 -0.05 0.01 0.03 0.09 0.01 0.01 0.01 -0.05 -0.08 0.41 0.08 -0.07 0.31 0.23 0.03 -0.28 0.02 0.02 0.26 -0.22 0.03 0.06 0.26 -0.16 0.02 -0.05 -0.06 -0.07 0.04 0.03 0.05 0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.03 0.00 -0.02 -0.02 -0.14 -0.01 0.00 0.02 0.01 -0.03 0.12 -0.02 -0.00 -0.00 0.01 0.01 -0.03 0.00 -0.00 0.01 0.00 0.07 0.02 -0.02 -0.05 0.05 -0.01 0.06 -0.09 -0.07 0.05 0.16 0.08 0.02 0.01 0.09 0.02 0.06 -0.02 -0.01 -0.04 0.01 -0.06 -0.22 -0.09 0.03 0.05 0.03 -0.02 -0.02 0.12 -0.03 -0.01 -0.04 -0.01 -0.06 -0.03 -0.03 -0.13 -0.06 0.02 -0.01 0.00 0.09 0.31 0.14 -0.01 0.00 0.00 0.02 0.10 -0.19 -0.02 -0.02 -0.15 -0.03 -0.13 -0.05 -0.02 0.06 -0.27 -0.05 -0.21 -0.11 -0.16 -0.57 -0.27 0.05 -0.03 -0.01 -0.02 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.11 -0.03 -0.02 -0.14 0.26 0.07 0.04 0.12 0.03 -0.03 -0.23 -0.07 -0.01 0.02 0.02 0.03 -0.08 -0.03 -0.03 0.02 0.02 -0.11 -0.14 -0.07 0.04 0.01 -0.03 -0.08 0.25 -0.00 0.02 0.06 0.03 0.01 -0.23 0.03 -0.11 -0.15 -0.05 0.14 -0.01 0.02 -0.02 -0.06 -0.02 0.01 0.02 0.01 -0.00 0.04 0.12 0.08 0.12 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 0.05 -0.06 -0.02 0.03 0.11 0.05 -0.03 0.00 0.01 -0.29 -0.15 -0.19 0.35 0.05 -0.11 -0.01 -0.04 -0.01 0.11 0.25 -0.21 -0.03 -0.09 -0.05 -0.05 -0.20 -0.10 0.12 -0.14 -0.07 -0.07 0.03 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.04 0.02 -0.02 0.03 0.00 -0.05 0.15 0.01 0.02 -0.08 0.01 -0.01 -0.00 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.00 0.04 -0.13 0.01 -0.02 -0.01 0.00 -0.00 -0.08 -0.02 -0.03 -0.09 -0.01 0.00 0.15 0.01 0.02 -0.05 -0.02 -0.00 0.07 -0.02 0.08 -0.02 0.02 -0.00 -0.09 0.01 -0.06 0.29 -0.01 0.00 -0.10 -0.04 0.04 0.02 0.05 0.04 0.02 -0.01 0.02 0.02 -0.04 -0.11 -0.02 0.00 -0.01 -0.00 0.03 0.08 -0.37 -0.06 0.05 -0.25 0.09 0.07 -0.09 -0.02 0.08 -0.66 -0.06 0.11 0.07 0.16 0.17 0.12 -0.03 0.05 0.04 0.01 -0.01 -0.01 -0.02 0.00 -0.00 -0.08 0.02 0.01 0.02 -0.01 -0.00 -0.03 -0.08 -0.01 -0.10 0.09 0.00 -0.16 0.23 0.01 -0.08 0.09 0.06 0.09 -0.10 -0.06 -0.05 0.06 0.04 0.02 -0.08 -0.00 -0.15 0.18 0.09 -0.02 -0.06 -0.02 -0.03 -0.07 0.03 0.06 -0.05 -0.00 -0.04 -0.01 -0.01 0.12 -0.08 -0.00 0.06 -0.06 0.01 0.11 -0.15 0.06 -0.02 0.02 0.02 0.06 0.03 -0.00 0.11 0.07 -0.04 0.16 0.05 -0.01 0.09 -0.10 -0.06 0.07 -0.13 -0.12 -0.02 0.03 0.02 -0.11 -0.02 -0.06 0.21 -0.06 -0.02 0.15 -0.07 0.09 0.10 0.16 -0.02 0.21 0.27 0.02 0.17 0.33 0.07 0.26 -0.28 -0.17 -0.04 0.04 0.02 0.01 -0.01 0.01 0.07 -0.02 0.00 -0.05 0.02 0.01 -0.10 -0.02 0.00 0.15 0.04 -0.03 0.02 -0.07 -0.02 -0.13 0.17 0.11 0.07 -0.10 -0.07 -0.09 0.07 0.05 0.16 0.04 0.02 0.05 0.02 -0.00 0.16 0.05 -0.01 0.06 0.02 -0.05 0.04 -0.06 -0.01 0.06 0.17 0.03 -0.02 -0.17 -0.03 -0.00 -0.04 -0.02 -0.17 0.06 -0.14 -0.04 0.03 0.00 -0.14 -0.02 -0.00 0.00 -0.01 0.13 -0.16 0.07 0.06 0.08 -0.13 -0.08 -0.13 -0.07 0.02 -0.02 -0.00 0.00 0.04 0.17 0.01 0.03 -0.16 -0.03 -0.21 0.07 -0.11 -0.12 0.04 0.01 0.03 0.12 0.19 -0.04 0.16 0.16 0.30 -0.40 -0.24 0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.01 0.07 -0.02 -0.01 -0.02 -0.06 -0.00 0.04 -0.03 -0.00 -0.09 0.09 0.06 -0.02 0.05 0.01 -0.13 0.16 0.11 -0.08 0.03 0.01 0.02 -0.06 -0.02 -0.07 -0.05 0.00 -0.01 -0.02 -0.02 -0.04 0.09 0.01 -0.01 -0.07 -0.02 -0.02 0.18 0.04 0.02 0.05 0.01 0.01 0.04 0.00 0.02 -0.04 0.01 0.10 0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.10 -0.12 -0.09 0.02 0.04 0.02 0.10 -0.10 -0.07 0.08 -0.05 -0.03 -0.10 0.17 0.04 0.02 0.03 -0.01 0.08 -0.05 -0.04 -0.03 -0.13 -0.06 -0.02 -0.12 -0.05 0.35 -0.40 -0.27 0.34 -0.38 -0.24 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.04 -0.06 -0.01 0.06 -0.03 -0.00 -0.01 -0.05 -0.02 0.02 -0.02 -0.03 -0.14 0.15 0.10 0.16 -0.17 -0.13 0.11 -0.13 -0.08 -0.07 0.03 0.02 0.01 -0.05 0.04 -0.04 -0.05 -0.02 0.01 -0.01 -0.04 -0.04 0.09 0.02 -0.00 -0.06 -0.02 -0.01 0.19 0.04 0.04 0.02 -0.00 -0.02 0.06 -0.05 0.01 -0.04 -0.01 0.11 0.02 0.00 0.03 -0.04 0.03 -0.03 -0.01 -0.00 -0.03 0.03 -0.00 -0.01 0.02 0.02 -0.13 0.18 0.11 0.08 -0.05 -0.03 -0.08 0.18 0.03 -0.02 0.05 -0.05 0.09 -0.04 -0.02 0.02 -0.10 -0.00 -0.01 -0.08 -0.01 -0.02 0.01 -0.01 -0.40 0.54 0.35 -0.05 -0.02 0.07 -0.00 -0.01 0.02 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.06 0.04 -0.01 -0.10 0.14 0.04 0.09 -0.11 -0.06 -0.05 0.04 0.07 0.01 0.02 -0.00 -0.06 -0.07 -0.02 -0.10 0.09 -0.03 -0.04 -0.01 -0.03 0.07 0.04 -0.14 -0.02 -0.02 0.02 -0.05 -0.11 -0.01 0.04 0.05 -0.01 0.26 -0.05 -0.09 -0.15 0.17 -0.29 0.00 0.01 -0.03 0.06 0.03 0.02 0.30 -0.17 0.19 -0.14 0.02 0.05 -0.00 0.03 0.03 -0.02 -0.02 0.05 0.03 -0.03 -0.02 -0.12 -0.13 0.02 0.08 0.05 -0.03 -0.09 0.21 -0.31 0.07 0.04 0.06 0.35 -0.16 0.17 0.05 -0.05 0.14 -0.07 0.14 0.10 0.05 -0.09 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.00 -0.04 0.06 0.02 -0.01 0.14 -0.00 -0.02 -0.01 -0.01 0.01 0.02 -0.00 -0.03 0.04 0.01 0.01 -0.01 -0.01 0.02 -0.10 -0.00 0.02 -0.18 0.01 0.03 -0.22 0.03 0.10 0.05 -0.02 -0.04 0.31 0.00 -0.05 0.10 -0.01 0.10 -0.12 -0.06 -0.07 -0.04 0.01 -0.05 -0.02 0.00 0.03 -0.23 0.03 -0.01 0.15 -0.04 0.06 0.00 0.04 0.05 0.01 0.02 -0.00 0.03 -0.03 -0.06 -0.02 -0.01 -0.01 -0.01 0.02 -0.10 0.39 -0.02 0.16 -0.49 -0.03 -0.16 -0.07 0.02 -0.06 0.28 -0.01 0.22 0.09 0.06 0.09 0.03 0.07 -0.01 0.02 -0.03 -0.01 -0.03 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.04 -0.05 -0.02 -0.01 -0.03 -0.05 0.05 0.04 -0.03 -0.01 -0.05 0.06 0.03 -0.03 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.00 -0.02 -0.02 0.03 -0.01 -0.00 -0.08 0.04 -0.05 0.13 0.10 0.25 0.13 -0.05 0.05 -0.14 -0.00 -0.07 -0.06 -0.02 0.15 0.08 -0.08 -0.20 -0.06 -0.03 -0.10 -0.03 0.01 -0.04 0.10 0.06 0.06 -0.05 -0.01 0.08 0.04 0.02 0.13 0.04 0.00 0.01 0.01 -0.07 -0.13 -0.06 0.00 -0.01 -0.00 0.00 -0.05 -0.15 -0.02 0.12 0.28 -0.17 -0.43 -0.16 0.04 0.00 -0.09 0.10 0.45 0.21 0.02 0.14 0.05 -0.02 0.05 0.04 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.00 -0.00 -0.02 -0.03 0.01 -0.01 -0.02 0.09 0.03 0.02 -0.13 0.01 0.01 -0.26 0.06 -0.06 -0.08 -0.02 0.13 -0.09 -0.03 -0.01 0.04 -0.01 -0.04 0.13 0.02 -0.12 0.67 0.03 0.06 -0.29 0.05 0.09 0.05 -0.03 -0.01 0.08 -0.00 -0.05 0.01 -0.02 0.08 0.02 -0.04 -0.07 -0.01 -0.02 -0.03 -0.02 0.00 0.01 -0.08 0.02 0.02 0.03 -0.01 0.02 0.03 -0.01 0.06 0.01 -0.06 -0.00 -0.09 -0.05 -0.04 -0.02 0.05 -0.02 0.01 -0.01 -0.02 -0.19 -0.02 0.11 -0.14 -0.10 -0.15 -0.06 0.00 -0.01 0.00 0.03 0.14 0.08 0.00 0.06 0.02 -0.18 -0.00 -0.10 0.18 -0.07 0.05 0.02 0.01 -0.04 0.04 -0.01 -0.01 -0.13 -0.12 -0.02 -0.07 -0.05 -0.01 0.10 0.05 0.01 -0.19 -0.01 0.01 0.04 -0.08 -0.04 -0.00 0.00 0.04 0.02 0.02 -0.00 0.13 -0.03 -0.02 -0.14 0.09 -0.00 0.21 0.04 0.02 0.04 -0.19 -0.03 -0.09 -0.06 -0.01 0.08 -0.04 -0.01 0.02 0.19 0.03 -0.05 0.04 0.16 0.01 -0.02 -0.00 0.02 0.00 0.00 0.07 0.12 0.02 -0.11 -0.02 0.05 -0.01 -0.04 -0.13 0.02 0.01 0.01 -0.12 0.10 0.04 0.02 0.00 -0.00 0.08 -0.05 0.01 0.19 0.22 0.05 0.02 0.48 0.31 0.07 0.13 0.02 -0.08 -0.16 -0.06 0.13 0.28 0.05 -0.03 0.12 0.08 0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.09 -0.00 0.02 -0.14 -0.01 0.00 -0.09 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.05 -0.25 -0.00 -0.02 0.11 0.01 -0.06 0.34 -0.00 0.01 0.00 -0.00 -0.03 0.16 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.01 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.03 0.00 -0.01 0.08 0.02 -0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.02 -0.10 0.57 0.00 0.10 -0.51 -0.03 -0.08 -0.02 0.00 0.06 -0.31 0.03 0.01 0.00 -0.05 -0.05 -0.03 -0.01 -0.00 -0.01 0.02 -0.00 0.01 0.03 0.01 -0.05 0.06 -0.01 -0.01 0.13 0.08 0.01 0.00 -0.05 -0.02 0.08 0.05 -0.00 0.16 0.23 0.04 0.05 0.09 0.01 -0.04 -0.03 -0.03 -0.05 -0.04 0.00 -0.13 -0.12 -0.04 0.15 0.12 0.01 -0.04 -0.06 0.02 0.12 -0.08 0.03 0.04 0.06 0.02 -0.16 -0.23 -0.04 -0.09 -0.03 -0.00 -0.08 -0.04 0.19 0.04 0.01 -0.05 -0.01 0.02 0.00 -0.11 -0.03 0.00 -0.11 -0.03 0.13 0.04 0.05 -0.18 -0.01 -0.04 0.03 -0.22 0.06 0.03 -0.06 -0.04 -0.00 -0.42 -0.29 -0.00 -0.23 -0.04 -0.05 -0.14 0.09 0.12 -0.15 -0.14 -0.05 0.02 -0.05 0.05 0.18 0.07 -0.09 -0.09 -0.08 -0.00 -0.05 -0.03 0.03 -0.02 -0.01 0.03 -0.04 0.00 0.00 -0.01 -0.02 -0.00 -0.04 -0.07 -0.01 0.08 0.10 0.01 0.10 0.00 -0.00 0.07 0.06 -0.01 -0.04 -0.01 -0.03 -0.04 -0.03 0.01 0.03 -0.07 -0.02 0.13 0.10 0.02 0.11 -0.01 0.00 -0.07 0.04 -0.03 -0.01 0.01 0.00 -0.00 -0.13 -0.02 -0.09 0.10 0.02 0.04 0.06 -0.13 -0.06 -0.08 0.03 0.02 0.01 0.00 -0.09 0.04 0.01 0.04 0.05 -0.12 -0.09 -0.12 0.12 0.00 -0.03 0.04 0.17 0.01 -0.00 -0.05 -0.04 -0.01 -0.12 -0.16 -0.02 -0.09 0.11 0.01 0.23 0.44 0.19 -0.14 -0.08 -0.03 -0.09 0.01 -0.07 -0.06 0.47 0.31 -0.08 -0.06 0.02 -0.03 -0.04 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.02 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.01 -0.00 -0.02 -0.00 -0.03 -0.02 0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.04 0.03 0.01 -0.02 -0.06 -0.01 -0.06 -0.02 0.01 0.04 0.10 0.05 0.01 0.02 -0.00 -0.02 0.05 0.01 0.02 -0.04 0.00 -0.01 -0.03 0.01 -0.02 -0.08 -0.05 -0.01 -0.01 -0.01 0.04 -0.04 0.00 0.01 -0.00 0.03 -0.01 -0.09 -0.07 -0.01 0.01 -0.01 -0.01 0.05 0.02 0.02 0.01 0.00 0.03 0.06 0.03 -0.02 -0.04 -0.06 0.14 0.51 0.22 0.05 0.01 -0.05 0.02 -0.03 0.00 0.23 0.67 0.29 0.04 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 0.00 -0.01 0.02 -0.00 -0.01 0.05 0.00 0.01 0.00 0.00 -0.02 0.13 -0.00 0.00 0.01 -0.00 0.02 -0.12 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.08 0.00 0.02 -0.11 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 -0.12 0.66 0.01 0.03 0.01 0.00 -0.13 0.69 0.00 -0.00 0.00 0.01 0.04 0.02 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.15 -0.07 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.02 0.06 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.02 0.00 -0.00 -0.00 0.24 0.86 0.40 0.02 0.06 0.03 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.03 0.02 -0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 0.01 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.12 -0.07 0.00 -0.00 -0.00 0.02 -0.02 -0.02 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 -0.01 0.00 0.00 0.00 -0.56 0.65 0.42 -0.13 0.17 0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.17 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.09 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.17 0.95 0.00 0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.02 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 -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 -0.01 -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 -0.03 0.01 0.04 -0.00 0.00 0.00 0.11 -0.10 -0.10 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.17 -0.08 -0.50 0.68 0.43 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 -0.01 -0.03 -0.00 -0.01 0.10 -0.15 -0.17 -0.09 -0.06 0.30 0.11 0.24 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.08 0.18 -0.18 -0.01 0.00 -0.00 -0.13 -0.32 0.18 0.03 0.04 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.26 -0.04 -0.36 -0.53 -0.04 0.23 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.02 0.00 -0.00 -0.03 0.10 0.02 0.15 -0.18 -0.04 0.03 0.30 0.05 -0.21 -0.10 0.01 0.06 -0.06 0.17 0.08 0.08 -0.01 0.02 -0.05 -0.01 -0.14 -0.26 -0.03 0.12 0.09 0.02 0.14 -0.02 -0.01 0.04 0.06 0.01 -0.04 -0.21 -0.04 0.03 -0.06 -0.01 -0.03 0.01 -0.01 -0.03 0.02 -0.00 -0.01 0.03 0.01 -0.09 0.05 0.01 -0.08 0.09 -0.13 -0.10 -0.06 0.14 -0.07 0.06 -0.23 0.08 -0.02 -0.00 0.11 0.05 0.06 -0.29 -0.26 -0.04 0.07 -0.05 -0.01 -0.03 -0.04 -0.03 -0.05 0.16 0.03 -0.16 0.07 -0.10 -0.13 0.10 0.18 -0.07 0.20 -0.17 -0.07 0.05 -0.11 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 0.06 0.01 0.00 -0.06 -0.01 0.17 0.06 0.00 -0.08 -0.04 -0.01 0.02 -0.02 -0.02 0.00 -0.01 0.03 -0.01 -0.00 -0.01 -0.09 0.02 0.01 -0.04 0.05 0.02 0.10 -0.01 -0.00 0.08 -0.06 -0.03 -0.07 0.04 0.01 -0.22 0.14 0.03 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.03 -0.03 -0.01 -0.13 -0.05 -0.01 0.27 -0.17 -0.04 -0.05 0.05 -0.08 -0.05 0.02 0.12 -0.01 0.00 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.44 0.11 0.02 -0.41 -0.07 -0.03 0.04 0.20 0.10 0.30 -0.13 0.00 -0.08 0.08 -0.05 -0.20 -0.27 -0.05 0.02 -0.04 -0.02 -0.03 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 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 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.01 0.00 -0.00 0.03 0.01 0.01 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.11 -0.05 0.01 0.00 0.00 -0.03 0.02 0.01 0.00 -0.02 0.00 0.03 0.10 0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.04 -0.00 0.03 0.21 0.66 0.29 -0.03 0.02 -0.02 0.04 0.08 0.05 -0.15 -0.54 -0.26 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.03 -0.00 0.02 -0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.12 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.13 0.00 -0.12 0.68 -0.01 -0.02 -0.01 -0.00 0.12 -0.68 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.03 0.15 0.02 0.05 -0.10 -0.02 0.01 0.06 -0.10 0.08 -0.20 0.42 -0.05 0.04 -0.11 0.01 -0.01 -0.00 0.08 0.08 0.06 -0.04 -0.05 -0.01 -0.10 -0.01 -0.02 0.03 -0.01 -0.01 0.00 0.04 0.01 -0.03 0.04 0.01 0.02 0.01 -0.03 0.02 0.00 0.05 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.04 -0.04 0.07 0.04 0.01 -0.08 -0.16 0.02 -0.24 -0.03 0.01 -0.00 0.10 0.06 0.01 0.04 0.05 0.00 -0.07 0.04 -0.01 -0.03 -0.14 -0.02 -0.04 -0.12 -0.02 0.03 -0.07 0.07 0.03 0.09 -0.06 -0.39 -0.13 -0.38 -0.26 0.05 -0.31 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.03 -0.03 -0.01 0.00 0.03 -0.00 -0.04 -0.04 -0.01 0.06 0.06 -0.04 -0.00 -0.03 0.05 -0.02 -0.01 -0.01 -0.09 0.05 0.01 0.02 0.07 0.02 -0.13 -0.05 -0.01 0.14 -0.05 0.03 -0.01 -0.02 -0.01 0.06 -0.01 -0.00 0.03 -0.03 -0.00 -0.07 -0.09 0.24 -0.04 0.09 -0.16 0.02 -0.01 -0.00 -0.05 0.05 0.01 -0.05 0.09 -0.17 -0.04 -0.06 0.16 -0.01 -0.01 0.01 0.08 -0.02 -0.01 -0.01 0.00 -0.01 0.50 0.07 0.01 0.24 0.00 -0.01 0.07 0.08 -0.24 -0.03 0.13 0.03 0.21 0.10 -0.32 0.19 -0.18 0.27 -0.11 -0.10 -0.04 -0.05 0.00 -0.05 -0.01 -0.01 0.02 0.01 -0.00 -0.00 0.03 0.02 0.00 0.03 -0.03 -0.01 0.13 -0.01 0.00 -0.05 -0.00 -0.00 0.03 0.02 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.15 0.09 0.02 -0.02 0.03 0.01 -0.04 -0.04 -0.01 0.06 -0.01 -0.04 -0.05 0.03 0.00 0.04 -0.07 -0.01 0.05 -0.08 -0.01 0.07 0.06 -0.16 0.06 -0.06 0.11 -0.04 -0.04 -0.01 -0.04 0.06 0.01 -0.02 0.00 0.01 -0.05 0.01 0.01 0.01 -0.01 0.02 -0.13 0.03 0.01 -0.01 0.00 -0.02 0.65 0.03 -0.00 0.20 -0.06 -0.01 0.03 -0.08 0.14 0.10 0.50 0.09 -0.12 0.00 0.06 -0.19 0.08 -0.04 -0.06 -0.05 -0.00 -0.03 0.01 -0.04 0.01 0.00 -0.01 -0.03 0.01 -0.00 0.01 0.01 0.00 0.01 -0.02 -0.00 0.03 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 -0.02 0.02 -0.02 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.01 -0.05 0.01 0.02 -0.09 0.04 -0.04 -0.02 -0.02 -0.00 -0.01 0.02 0.00 -0.04 -0.03 0.09 0.04 0.04 -0.11 0.00 -0.00 0.01 0.26 -0.08 0.01 -0.00 0.00 -0.01 0.20 0.00 -0.00 0.00 -0.03 -0.01 -0.50 0.07 0.21 0.06 0.22 0.04 -0.50 -0.04 0.38 -0.12 0.13 -0.21 -0.03 -0.03 -0.00 -0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 0.01 0.06 0.01 0.00 -0.03 -0.00 -0.02 -0.04 0.02 0.01 0.02 -0.01 -0.09 0.02 -0.15 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.01 0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 0.07 -0.08 0.01 -0.00 -0.00 0.01 -0.11 0.19 0.10 -0.01 -0.00 -0.08 -0.03 -0.00 0.02 -0.02 -0.03 0.03 0.15 0.03 0.04 -0.01 -0.02 -0.00 0.00 -0.00 0.52 0.39 0.13 0.33 -0.09 0.55 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.04 0.04 0.01 0.01 -0.05 -0.01 -0.02 -0.02 0.01 -0.00 0.01 -0.01 0.02 -0.00 0.03 0.04 0.02 0.00 0.00 -0.02 -0.00 0.05 0.02 0.00 -0.06 0.01 0.00 0.01 0.07 0.01 0.01 -0.07 -0.01 -0.04 -0.06 -0.01 -0.02 -0.01 0.05 -0.00 0.01 -0.02 -0.02 -0.01 -0.00 0.02 0.05 0.01 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.03 -0.07 -0.09 -0.02 -0.55 -0.15 -0.02 0.12 -0.01 -0.11 0.24 0.68 0.12 0.17 -0.01 -0.08 0.06 -0.03 0.03 -0.04 -0.03 -0.01 -0.05 0.02 -0.10 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.03 -0.07 -0.02 -0.01 0.01 0.00 0.04 0.05 -0.03 0.00 -0.01 0.02 -0.03 -0.00 -0.03 0.02 -0.01 -0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.01 -0.01 0.05 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.02 -0.00 0.07 0.01 -0.07 -0.06 0.01 0.01 0.02 0.02 0.00 0.03 0.00 0.00 -0.02 0.03 -0.06 0.07 -0.02 0.01 0.01 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.02 0.02 -0.11 -0.02 -0.00 -0.15 -0.04 -0.01 -0.49 0.05 0.29 0.08 0.14 0.02 -0.10 0.04 -0.02 0.62 -0.31 0.26 -0.03 -0.02 -0.00 0.02 -0.02 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.03 0.00 -0.00 -0.05 -0.01 0.05 0.21 0.03 0.02 -0.04 -0.01 -0.11 -0.17 0.08 -0.00 0.04 -0.07 0.07 0.00 0.09 -0.02 0.02 0.00 -0.00 -0.03 -0.03 -0.02 -0.03 -0.00 -0.04 -0.04 -0.00 0.09 0.04 0.01 -0.04 -0.02 -0.00 0.02 0.04 0.01 0.04 0.00 -0.02 -0.06 0.02 0.02 -0.05 -0.06 -0.01 -0.06 -0.00 -0.00 0.00 0.02 -0.03 0.06 -0.02 0.01 -0.04 0.01 -0.06 -0.03 0.00 0.01 0.03 0.05 -0.05 0.24 0.03 0.00 0.23 0.08 0.01 -0.41 -0.03 0.20 -0.15 -0.24 -0.04 0.03 0.01 -0.06 0.50 -0.25 0.21 0.10 0.09 0.00 -0.07 0.05 -0.16 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.09 -0.07 -0.01 0.02 0.00 -0.00 0.08 0.13 0.02 -0.05 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 0.03 0.02 0.00 -0.01 -0.03 -0.00 -0.22 -0.09 -0.02 0.12 -0.05 -0.04 0.05 0.06 0.01 0.05 0.01 0.00 -0.02 -0.08 -0.02 0.04 0.01 -0.04 0.02 -0.01 0.02 0.22 0.16 0.03 0.03 0.03 0.01 -0.04 0.02 -0.01 -0.04 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.67 -0.11 -0.01 -0.37 -0.15 -0.02 -0.14 -0.04 0.11 0.00 -0.07 -0.01 -0.24 0.01 0.10 -0.20 0.08 -0.06 0.03 0.01 0.02 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 -0.03 -0.01 0.02 -0.02 -0.01 -0.01 -0.04 -0.01 -0.04 0.04 -0.12 0.05 0.01 0.05 -0.04 -0.06 0.05 -0.06 0.11 0.02 -0.01 0.01 0.03 0.06 0.02 0.00 -0.07 0.02 0.01 -0.02 0.10 0.02 -0.01 -0.06 -0.01 0.06 -0.06 -0.01 -0.03 0.00 0.01 -0.02 0.00 -0.00 0.04 0.04 0.01 -0.02 -0.01 -0.00 0.02 -0.01 0.01 0.02 0.00 -0.01 0.05 0.02 0.04 0.01 -0.00 -0.00 -0.03 -0.02 -0.02 -0.37 -0.12 -0.02 0.39 -0.01 -0.01 0.02 0.00 -0.03 -0.06 -0.15 -0.03 0.14 -0.01 -0.06 0.10 -0.04 0.02 0.48 0.27 0.22 -0.30 -0.05 -0.30 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.03 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.00 -0.05 0.01 -0.08 0.05 0.02 0.03 -0.03 -0.06 0.06 0.06 -0.09 -0.02 0.02 0.02 0.02 -0.05 -0.01 -0.00 0.08 -0.02 -0.00 0.07 -0.07 -0.01 -0.00 0.04 0.01 -0.05 0.06 0.01 0.03 -0.00 -0.02 0.02 -0.01 -0.00 -0.04 -0.04 -0.01 0.00 0.02 0.00 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.02 0.32 0.09 0.01 -0.40 0.01 0.01 -0.02 -0.00 0.03 0.01 0.06 0.01 -0.17 0.02 0.07 -0.11 0.04 -0.03 0.49 0.30 0.20 -0.34 -0.05 -0.34 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.06 -0.01 -0.00 -0.01 -0.00 0.06 -0.04 -0.00 0.07 0.06 0.01 -0.02 -0.09 0.10 0.05 0.06 -0.03 0.00 -0.01 0.03 -0.19 -0.08 -0.01 0.07 0.09 -0.01 0.07 0.01 0.00 -0.08 0.02 0.01 -0.14 -0.10 -0.01 0.03 0.05 0.01 0.02 -0.08 -0.02 -0.05 0.01 0.00 -0.01 0.00 -0.00 0.09 0.24 0.04 0.09 -0.00 -0.00 0.03 -0.01 0.01 0.01 0.00 -0.02 -0.06 0.02 -0.10 0.01 -0.01 0.01 -0.02 -0.02 0.01 0.54 0.15 0.02 -0.40 -0.17 -0.02 0.01 0.01 -0.02 0.03 -0.22 -0.04 0.20 -0.02 -0.09 0.09 -0.03 0.02 0.09 0.11 -0.04 -0.25 -0.05 -0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.13 0.05 0.01 -0.01 0.06 0.01 -0.02 0.08 -0.12 -0.07 -0.08 0.03 0.00 -0.01 0.02 0.01 -0.07 -0.01 -0.04 -0.13 0.00 -0.05 -0.05 -0.01 -0.09 0.03 -0.05 0.01 -0.04 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.11 0.04 0.00 -0.01 -0.00 0.02 -0.01 0.03 0.01 0.01 0.01 0.00 0.06 -0.03 0.03 0.02 -0.00 -0.01 0.06 -0.01 0.09 0.03 -0.02 0.02 0.03 0.05 -0.04 0.30 0.07 0.01 -0.22 -0.02 -0.00 -0.26 -0.01 0.17 -0.01 -0.08 -0.01 0.58 -0.03 -0.28 0.05 -0.01 -0.00 0.10 0.01 0.11 0.31 0.08 0.25 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.06 0.01 0.01 0.01 0.05 0.01 0.03 -0.01 0.06 0.07 0.07 -0.02 -0.01 0.01 -0.03 0.06 -0.00 -0.00 0.03 -0.02 -0.01 -0.09 -0.04 -0.01 -0.01 0.01 -0.02 -0.09 -0.06 -0.01 0.03 0.05 0.01 -0.06 0.02 0.00 -0.08 0.03 -0.02 0.02 -0.00 -0.00 0.01 -0.10 -0.02 0.01 -0.02 -0.00 0.04 -0.01 0.00 -0.01 0.01 -0.01 -0.04 -0.01 -0.03 0.02 -0.03 0.04 -0.04 -0.06 0.04 -0.31 -0.01 0.00 0.37 0.10 0.01 -0.24 -0.00 0.16 0.15 0.40 0.07 0.37 -0.01 -0.20 -0.06 0.03 -0.03 -0.03 -0.01 -0.03 -0.35 -0.10 -0.28 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.08 -0.05 -0.00 -0.05 -0.07 -0.01 0.01 -0.01 0.02 0.03 0.03 -0.00 -0.00 0.02 -0.04 -0.01 0.03 0.01 -0.03 0.06 0.01 0.05 0.04 0.01 0.09 -0.02 -0.00 0.13 0.06 0.01 -0.03 -0.05 -0.01 0.04 0.00 0.00 -0.10 0.05 -0.06 0.08 -0.01 -0.03 -0.02 0.02 0.00 -0.03 0.03 0.00 0.05 0.00 -0.04 -0.04 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.05 0.11 -0.02 -0.03 0.03 0.11 -0.03 -0.01 -0.29 -0.05 -0.01 -0.44 0.01 0.31 -0.14 -0.30 -0.05 0.43 0.00 -0.26 -0.24 0.11 -0.09 -0.16 -0.10 -0.06 -0.11 -0.04 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.04 -0.01 -0.01 0.05 0.01 0.00 -0.05 -0.05 0.00 -0.10 -0.10 0.02 0.00 -0.08 0.13 -0.01 0.01 0.00 0.07 0.11 0.01 -0.01 0.01 0.00 0.04 -0.09 0.17 -0.08 -0.04 -0.01 0.03 0.03 0.01 -0.03 -0.00 -0.00 -0.08 0.06 -0.09 0.11 0.01 -0.09 0.03 -0.03 -0.01 0.01 -0.02 -0.00 0.10 0.02 -0.10 -0.11 0.06 -0.06 0.01 0.07 -0.09 -0.02 -0.07 0.16 0.05 0.11 -0.11 -0.22 -0.01 0.00 0.25 0.05 0.01 -0.02 0.02 -0.01 0.11 0.26 0.05 -0.08 0.02 0.01 -0.01 0.01 -0.02 0.28 0.24 0.01 0.49 0.17 0.35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.11 0.03 -0.02 -0.05 0.01 0.00 0.02 0.03 -0.02 0.05 0.04 -0.01 0.00 0.05 -0.07 0.02 -0.01 -0.00 -0.05 -0.08 -0.00 -0.03 -0.03 -0.00 -0.11 -0.08 0.21 0.06 0.02 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.05 0.04 -0.05 0.04 0.02 -0.07 -0.02 0.01 0.00 -0.01 0.02 0.00 0.11 0.00 -0.07 -0.08 0.06 -0.09 0.00 -0.05 0.07 -0.01 -0.04 0.08 -0.02 -0.05 0.06 0.14 0.01 0.00 -0.16 -0.02 -0.00 0.43 0.00 -0.33 -0.06 -0.15 -0.03 -0.36 0.00 0.21 0.34 -0.15 0.11 -0.16 -0.14 0.01 -0.24 -0.08 -0.16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.06 -0.01 -0.25 0.27 0.05 0.16 0.03 0.00 -0.04 0.07 -0.10 -0.00 0.01 -0.01 0.03 0.08 -0.08 -0.05 -0.17 -0.03 -0.01 -0.26 -0.02 0.14 0.05 0.01 0.14 -0.08 0.00 -0.24 0.10 0.02 0.10 0.03 0.00 0.07 -0.03 -0.01 0.04 -0.00 -0.02 0.09 -0.00 -0.04 -0.07 0.14 0.03 0.01 -0.14 -0.02 0.01 0.03 -0.06 -0.04 0.01 0.02 0.00 -0.09 0.14 -0.04 -0.02 0.07 0.03 -0.02 0.07 0.15 0.04 0.01 0.34 0.01 -0.00 -0.25 -0.03 0.16 0.14 0.20 0.03 -0.18 0.03 0.04 -0.23 0.09 -0.07 -0.01 -0.11 0.15 -0.16 -0.05 -0.14 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.03 0.00 -0.02 0.09 0.02 0.13 -0.08 -0.01 -0.10 -0.10 -0.02 0.07 -0.02 0.08 0.03 0.01 0.01 -0.05 -0.08 0.06 0.06 -0.32 -0.06 -0.02 0.11 0.00 -0.14 -0.08 -0.01 -0.04 0.02 -0.00 -0.08 0.33 0.06 0.33 -0.00 -0.00 0.31 0.12 0.02 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.28 0.13 0.03 -0.16 -0.27 -0.05 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.02 0.08 -0.10 0.02 0.01 -0.02 -0.06 -0.01 -0.06 -0.24 -0.12 -0.02 -0.25 0.03 0.01 0.07 0.01 -0.04 -0.03 0.18 0.03 0.05 -0.01 -0.01 0.07 -0.03 0.02 -0.03 0.07 -0.13 0.09 0.01 0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.05 0.11 0.02 -0.01 0.03 0.01 0.12 0.05 0.09 0.16 0.08 0.08 -0.16 -0.19 0.09 0.04 0.03 0.00 -0.06 -0.21 -0.04 0.04 0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.00 -0.07 -0.03 -0.00 -0.03 -0.05 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.00 0.02 0.00 0.05 0.05 0.01 0.03 -0.00 -0.01 -0.02 0.01 0.00 0.19 0.23 -0.12 -0.01 0.01 -0.01 -0.22 -0.07 -0.17 0.22 0.02 0.00 0.08 -0.03 -0.01 -0.03 -0.02 0.03 -0.02 -0.16 -0.03 -0.09 -0.00 0.06 0.04 -0.03 0.03 -0.42 -0.09 -0.40 0.21 -0.04 0.31 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.08 -0.03 0.11 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.20 -0.04 -0.04 -0.11 0.06 -0.06 -0.01 0.01 0.00 0.01 0.01 0.00 -0.15 0.07 -0.05 0.18 -0.03 -0.04 0.01 0.01 -0.00 -0.04 -0.08 0.19 -0.01 -0.00 -0.01 0.03 -0.00 0.00 0.01 -0.01 -0.00 0.08 0.07 -0.21 -0.00 -0.03 -0.01 0.31 0.08 -0.36 -0.51 0.33 -0.39 -0.03 -0.01 -0.02 0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 0.00 -0.04 -0.00 0.00 0.26 0.14 0.13 -0.14 -0.06 -0.07 -0.01 -0.05 0.06 0.13 0.05 0.01 -0.05 -0.10 -0.04 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.06 0.04 0.01 -0.05 -0.08 -0.01 -0.00 -0.06 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.04 0.01 0.06 0.06 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.17 -0.05 -0.15 -0.01 -0.00 0.00 0.11 0.06 0.05 0.20 -0.05 -0.01 0.02 -0.07 -0.01 -0.01 -0.00 0.01 -0.05 -0.31 -0.05 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.52 0.38 0.13 -0.20 0.03 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.00 0.03 0.01 0.01 -0.04 -0.01 0.02 -0.02 -0.00 -0.15 -0.09 -0.06 0.04 0.02 0.03 0.03 0.04 -0.03 0.31 0.03 0.00 0.12 0.13 0.03 -0.14 -0.04 -0.01 0.00 0.02 -0.01 -0.16 0.10 0.02 -0.08 -0.14 -0.03 -0.12 -0.13 -0.02 -0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.19 0.15 0.03 0.18 0.07 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.04 -0.00 0.06 -0.00 0.01 -0.02 -0.03 -0.01 -0.01 0.44 -0.08 -0.02 0.39 -0.07 -0.02 -0.06 0.01 0.05 0.05 -0.40 -0.07 -0.04 -0.00 0.03 -0.02 0.00 0.01 -0.15 -0.13 -0.01 0.09 -0.00 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.04 0.00 -0.00 -0.02 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.07 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.00 0.13 -0.06 0.04 0.06 0.08 0.01 -0.07 0.01 0.00 -0.09 -0.01 -0.00 -0.02 0.05 -0.11 -0.10 -0.01 0.08 0.06 0.05 0.01 0.01 -0.06 -0.01 -0.12 -0.01 0.10 -0.06 0.05 -0.07 0.00 0.00 -0.00 0.10 -0.02 -0.02 0.01 0.00 0.01 0.20 0.06 0.01 0.30 0.07 0.01 0.43 -0.02 -0.24 0.10 0.18 0.03 0.46 -0.01 -0.25 0.35 -0.15 0.11 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 0.00 0.02 -0.04 -0.01 -0.04 0.05 0.01 0.05 0.04 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 0.12 0.02 0.02 -0.02 -0.00 -0.04 0.01 0.00 0.09 -0.04 0.02 -0.14 -0.13 -0.02 0.13 -0.02 -0.00 0.15 -0.01 -0.00 -0.01 0.03 -0.07 -0.05 -0.01 0.05 -0.13 -0.08 -0.01 -0.01 0.12 0.02 -0.08 -0.00 0.06 -0.04 0.03 -0.05 0.00 -0.01 0.01 0.07 -0.02 -0.01 -0.02 -0.01 -0.01 -0.33 -0.11 -0.02 -0.49 -0.13 -0.02 0.26 -0.02 -0.14 -0.18 -0.37 -0.07 0.28 -0.01 -0.16 0.22 -0.10 0.07 -0.00 -0.01 0.01 0.03 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 0.01 -0.13 -0.05 -0.09 -0.16 -0.12 -0.03 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.02 -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 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.22 0.17 0.03 0.00 0.00 -0.00 0.23 0.08 0.18 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.43 -0.20 -0.26 -0.41 0.01 -0.54 -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 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.07 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.17 -0.35 0.02 -0.06 -0.01 -0.00 -0.04 -0.01 -0.00 0.04 0.01 0.16 -0.14 0.20 -0.02 -0.09 0.20 -0.02 0.06 0.01 -0.01 -0.07 -0.01 0.01 0.08 -0.18 -0.21 0.17 -0.24 0.00 0.00 -0.00 0.05 -0.17 0.35 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.00 0.04 0.01 0.26 -0.10 0.05 0.05 0.09 0.02 -0.19 0.09 -0.08 0.44 -0.15 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 0.01 0.00 -0.02 0.02 0.00 0.00 -0.03 -0.00 -0.02 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.08 -0.34 -0.06 0.05 0.02 0.00 0.04 0.02 0.00 0.01 0.04 -0.07 -0.11 0.30 0.06 0.01 0.18 0.03 -0.01 -0.19 -0.03 0.00 -0.02 0.04 -0.04 -0.01 0.05 0.12 -0.32 -0.06 0.07 0.39 0.07 0.04 0.01 -0.05 -0.01 0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.03 0.08 0.00 0.00 -0.00 -0.11 0.19 0.03 0.05 -0.21 -0.04 0.08 -0.01 -0.02 -0.23 -0.45 -0.08 -0.08 0.02 0.01 0.06 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.01 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.05 -0.07 -0.02 -0.21 0.02 0.08 -0.01 0.03 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.25 -0.08 0.02 0.35 -0.03 -0.17 0.03 -0.03 -0.01 -0.00 0.03 0.01 -0.29 0.02 0.14 -0.27 0.07 0.01 -0.00 0.00 -0.00 0.14 0.00 -0.09 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.02 -0.00 -0.41 -0.02 0.31 -0.02 -0.02 -0.00 0.31 0.02 -0.23 0.13 -0.14 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 0.02 -0.00 -0.00 -0.02 0.05 0.01 -0.00 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.24 -0.01 -0.00 -0.03 -0.02 -0.00 0.08 -0.08 -0.02 -0.01 -0.01 0.01 0.26 -0.05 -0.01 0.38 0.01 -0.00 -0.35 -0.07 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.29 0.08 0.02 0.20 0.09 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.43 -0.15 -0.02 0.40 0.06 0.01 -0.01 -0.00 0.00 0.12 -0.23 -0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 -0.45 -0.09 0.10 -0.05 -0.01 -0.05 0.04 0.01 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.13 -0.02 0.01 -0.07 -0.01 -0.32 0.72 0.14 -0.09 0.05 0.00 0.08 -0.01 -0.00 0.09 0.03 0.00 -0.08 -0.00 0.00 0.06 -0.03 0.02 0.08 -0.01 -0.03 -0.07 0.04 0.01 0.04 -0.01 -0.00 -0.04 0.01 0.01 -0.05 0.02 -0.01 -0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.00 0.10 0.03 0.00 -0.09 0.00 0.09 0.04 -0.02 -0.00 0.03 0.01 -0.03 0.04 -0.03 0.04 0.02 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 -0.02 0.01 0.00 -0.08 0.02 0.00 -0.58 0.15 0.03 -0.04 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.05 0.04 0.01 0.74 -0.24 -0.05 0.10 -0.02 -0.00 -0.02 0.02 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.06 0.03 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.02 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.03 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 0.02 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 -0.14 0.77 0.14 0.00 -0.00 0.00 0.56 -0.19 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.35 -0.36 0.56 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.33 0.15 -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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.01 -0.03 -0.01 0.10 -0.57 -0.10 -0.00 0.00 -0.00 0.76 -0.25 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.09 -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 -0.17 0.96 0.18 0.01 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 0.01 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.30 -0.31 0.48 0.00 -0.00 -0.00 0.04 -0.04 0.06 -0.39 -0.17 0.62 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 -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 -0.03 0.03 -0.05 -0.00 0.00 0.00 0.45 -0.47 0.75 0.02 0.01 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.04 -0.06 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.11 -0.17 0.46 0.70 -0.50 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.00 -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 -0.03 -0.53 0.81 0.10 0.15 -0.11 17 17 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 17 17 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 15.99491 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 375.00899 1.0 -9.1E-4 -0.00185 9.1E-4 1.0 -5.3E-4 0.00185 5.3E-4 1.0 asymmetric 1 0.01686 0.00590 0.00496 0.35137 0.12300 0.10342 578184.2 16.41 37.39 48.05 71.51 85.44 104.96 160.94 198.94 206.39 251.48 254.80 261.64 326.93 353.86 392.54 407.68 466.08 521.49 551.09 574.76 599.72 611.73 655.51 663.63 678.74 754.98 762.49 817.49 820.59 833.89 897.06 933.04 966.05 979.45 995.76 1027.69 1040.98 1049.39 1126.21 1147.51 1151.98 1186.35 1220.88 1231.40 1278.94 1288.06 1302.46 1323.72 1327.26 1370.32 1390.81 1417.97 1421.53 1464.54 1531.82 1581.35 1603.44 1624.00 1641.76 1681.10 1692.90 1699.37 1776.12 1783.41 1814.92 1839.43 1852.54 1869.09 1880.41 1888.53 1941.63 1976.90 2003.08 2035.06 2066.23 2117.08 2160.75 2169.19 2212.40 2305.61 2312.09 2328.86 2375.34 2397.93 2734.83 4606.56 4614.39 4624.34 4626.79 4631.00 4638.08 4702.55 4707.74 0.220219 0.239749 0.240693 0.168654 -1983.905703 -1983.886173 -1983.885229 -1983.957268 150.445 74.308 151.620 0.000 0.000 0.000 0.889 2.981 43.658 0.889 2.981 35.529 148.667 68.347 72.433 1 0.593 1.987 7.750 2 0.593 1.985 6.114 3 0.594 1.983 5.617 4 0.595 1.978 4.829 5 0.597 1.974 4.478 6 0.599 1.967 4.072 7 0.607 1.940 3.236 8 0.614 1.915 2.828 9 0.616 1.910 2.757 10 0.627 1.873 2.383 11 0.628 1.871 2.359 12 0.630 1.864 2.309 13 0.651 1.800 1.901 14 0.660 1.769 1.759 15 0.676 1.723 1.578 16 0.682 1.705 1.513 17 0.708 1.628 1.290 18 0.736 1.550 1.112 19 0.752 1.506 1.027 20 0.766 1.471 0.965 21 0.780 1.434 0.903 22 0.787 1.415 0.875 23 0.814 1.348 0.779 24 0.819 1.336 0.762 25 0.829 1.313 0.733 26 0.880 1.195 0.599 27 0.885 1.184 0.587 28 0.924 1.100 0.508 29 0.926 1.095 0.504 30 0.936 1.075 0.486 0.265903e-77 -77.575277 -178.623676 0.522652e+24 23.718213 54.613203 0.717602e-93 -93.144116 -214.472253 1 0.181655e+02 1.259246 2.899522 2 0.796928e+01 0.901419 2.075594 3 0.619784e+01 0.792240 1.824200 4 0.415958e+01 0.619049 1.425414 5 0.347780e+01 0.541305 1.246401 6 0.282598e+01 0.451170 1.038857 7 0.183030e+01 0.262522 0.604479 8 0.147126e+01 0.167690 0.386120 9 0.141612e+01 0.151099 0.347918 10 0.115115e+01 0.061130 0.140758 11 0.113526e+01 0.055097 0.126864 12 0.110378e+01 0.042882 0.098740 13 0.867821e+00 -0.061570 -0.141770 14 0.795064e+00 -0.099598 -0.229333 15 0.707341e+00 -0.150371 -0.346242 16 0.677322e+00 -0.169205 -0.389608 17 0.578925e+00 -0.237377 -0.546582 18 0.504870e+00 -0.296821 -0.683455 19 0.471037e+00 -0.326945 -0.752818 20 0.446343e+00 -0.350331 -0.806668 21 0.422276e+00 -0.374404 -0.862096 22 0.411347e+00 -0.385791 -0.888317 23 0.374677e+00 -0.426342 -0.981690 24 0.368376e+00 -0.433709 -0.998652 25 0.357021e+00 -0.447307 -1.029962 26 0.306269e+00 -0.513897 -1.183292 27 0.301788e+00 -0.520298 -1.198031 28 0.271360e+00 -0.566454 -1.304309 29 0.269756e+00 -0.569029 -1.310237 30 0.263025e+00 -0.580003 -1.335507 0.141050e+09 8.149373 18.764626 1 0.186723e+02 1.271199 2.927043 2 0.848495e+01 0.928649 2.138294 3 0.671797e+01 0.827238 1.904786 4 0.468952e+01 0.671129 1.545331 5 0.401356e+01 0.603530 1.389679 6 0.336988e+01 0.527614 1.214876 7 0.239736e+01 0.379734 0.874370 8 0.205390e+01 0.312580 0.719741 9 0.200179e+01 0.301419 0.694044 10 0.175504e+01 0.244288 0.562494 11 0.174049e+01 0.240672 0.554168 12 0.171175e+01 0.233439 0.537514 13 0.150156e+01 0.176541 0.406501 14 0.143922e+01 0.158126 0.364098 15 0.136622e+01 0.135520 0.312045 16 0.134188e+01 0.127714 0.294073 17 0.126495e+01 0.102075 0.235036 18 0.121056e+01 0.082986 0.191082 19 0.118693e+01 0.074426 0.171372 20 0.117024e+01 0.068275 0.157209 21 0.115446e+01 0.062379 0.143632 22 0.114746e+01 0.059738 0.137552 23 0.112481e+01 0.051078 0.117611 24 0.112105e+01 0.049624 0.114264 25 0.111438e+01 0.047034 0.108299 26 0.108635e+01 0.035968 0.082819 27 0.108402e+01 0.035036 0.080674 28 0.106889e+01 0.028933 0.066621 29 0.106813e+01 0.028623 0.065907 30 0.106496e+01 0.027334 0.062939 0.100000e+01 0.000000 0.000000 0.285441e+09 8.455516 19.469546 0.129814e+08 7.113323 16.379031 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1705 1.8121 0.0097 2.1573 -150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512 7.6475 -16.1400 8.4925 -11.6885 -7.0182 -6.1512 -100.7467 -17.8071 -1.0293 -1.5152 48.1135 -2.6086 15.2515 -10.9379 -3.9117 -25.8572 -9122.8244 -2958.0023 -907.7523 -444.7993 -97.3651 49.4668 -113.2927 -23.5328 -10.0226 -2064.5377 -1658.8753 -677.0118 -105.9185 -71.1110 12.2138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1984.1259219 2.043E-9 3.619E-5 0.2202187 0.2397491 -1983.8861728 -1983.8852286 -1983.9572682 6.2661718,-13.4634688,7.197297,9.3147784,-2.1392939,-2.0601204 C01 [X(C16H8Cl2F1N5O1)] 0.4823178 0.6600988 0.2280415 -0.3474492 -0.0560099 0.3852605 -0.0341032 -0.0772078 0.0761449 0.4106879 0.0078163 -0.7813793 -1.1511345 -0.2454967 0.021597 -0.2430802 -0.1334724 -0.0020046 -0.0025386 -0.0058318 -0.1405951 -1.4941721 0.7527422 0.1257017 1.0391684 -0.9273236 -0.1241082 0.1708867 -0.122432 -0.2010272 -1.1282248 -0.5199009 -0.0598047 -0.583591 -2.2817362 -0.2316952 -0.0927386 -0.2112784 -0.5512353 -1.1661903 0.5761058 0.1097452 -0.5621568 -1.4784965 -0.218608 -0.0521703 -0.2439017 -0.2602639 -1.6021317 0.2627319 0.0421547 -0.3493006 -0.8750456 -0.0730243 -0.0842663 -0.0803058 -0.3493072 -0.8770685 0.5437589 0.0710489 0.5223678 -0.7547304 -0.0788443 0.2001768 -0.1264588 -0.033046 -0.4910962 0.104776 -0.19864 -0.081279 -0.2041708 0.135737 -0.5498785 0.4240344 -0.3715484 -0.8333991 0.3461375 0.0506788 0.2737012 -0.6711553 -0.1083948 0.1112837 -0.1884951 -0.7495076 -0.7310785 -0.7097355 -0.1009789 -0.3737263 -0.1234768 0.0012778 -0.0441787 -0.0057801 -0.0475555 2.0567534 -0.1999653 -0.1058213 0.7622521 1.9027159 0.236119 0.0004384 0.2982524 0.3007513 1.9176326 0.2901943 0.0214871 0.3898125 2.9511442 0.3219907 0.0403444 0.3485392 0.4607348 0.8861676 0.1294948 0.1279346 0.1715977 0.0931964 0.0168057 0.1287091 -0.0062429 -0.0110779 0.9304879 -0.5164773 -0.0736138 0.1244777 0.3050249 0.0201673 -0.0024689 0.052162 0.1430067 -0.4054362 0.5135409 0.0787862 -0.1768165 -0.1467556 -0.0012163 -0.0188539 -0.0078175 -0.1304495 -0.2414994 0.2985798 0.0413433 0.0473757 0.1038127 0.045283 0.0070387 0.0429173 -0.1787098 0.4687732 0.0611275 -0.6447448 0.034254 0.0073109 -0.0486724 -0.4333903 -0.0191766 1.1045062 -0.0011168 0.0512326 -0.0012746 0.0233882 -0.0701757 0.0174695 -0.1291703 0.0005982 -0.031794 1.5696138 -1.0441938 -0.1702553 -0.9906534 0.813123 0.1189275 -0.1714461 0.1154493 0.1409572 0.013786 -0.0847115 -0.0115684 0.2333533 0.0388245 0.0188365 0.0451193 0.0242623 -0.1165471 -0.5804975 -0.0735823 0.2955946 -0.104831 -0.1232938 0.0549675 0.1798101 0.0321957 -0.289187 -0.4476012 -0.0844888 -0.1763314 -0.0576227 -0.1533823 -0.035708 -0.0765847 -0.0234218 -0.1219417 0.9171998 -0.6483788 0.0015372 -0.3638341 0.5118447 -0.0337861 0.2516547 -0.2064604 0.1296262 1.6608018 0.3813342 -0.0057172 0.3757759 0.0732458 0.0318014 -0.0307836 0.0271792 0.3405117 0.2475794 -0.1125441 0.1464899 -0.0686305 0.1124192 0.0457594 0.1538924 0.0415247 0.7008406 0.1510476 -0.0058859 -0.0008144 0.0310802 0.0681065 -0.0236789 0.0061194 -0.0238573 0.213164 0.119724 -0.0085883 -0.0004659 -0.0364957 0.0009548 -0.0301126 -0.0074297 -0.0295834 0.1888566 0.081151 -0.0308133 -0.0360106 -0.0377431 0.1812963 -0.0256096 -0.042504 -0.0217977 0.0686297 0.007761 -0.0177617 -0.0017108 -0.0294343 0.1415989 -0.0100643 -0.003178 -0.0097567 0.2045488 0.1062751 -0.0205204 -0.0166482 -0.0209894 0.1947419 -0.0157178 -0.0175996 -0.0155274 0.0857583 0.0698727 -0.0200507 0.0628933 -0.0251582 0.1905714 0.0022684 0.0459806 -0.0007022 0.0749723 0.1597026 0.0373104 0.0035457 0.0436122 0.1956174 -0.0364673 0.0120062 -0.0381953 0.1323898 0.1337666 0.0500383 0.0186017 0.0672291 0.1348734 -0.0458431 -0.0049682 -0.0279079 0.0759184 486.7062542|-1.9308787|318.3515841|-11.7570493|28.7719302|285.4592056 -0.000002047 -0.000012538 0.000027274 -0.000037361 -0.000015050 0.000016017 0.000052345 -0.000042783 -0.000004650 0.000007999 0.000002378 0.000023765 -0.000028240 -0.000060059 0.000011788 0.000049801 0.000006539 -0.000003553 0.000002894 -0.000010472 -0.000094684 0.000016008 0.000157442 0.000042549 0.000017960 0.000028878 -0.000021452 0.000033355 0.000027691 0.000015767 -0.000065815 0.000037541 0.000019110 -0.000059643 -0.000065790 -0.000044206 0.000068461 0.000021884 0.000017491 -0.000054352 0.000015738 0.000008418 0.000012642 -0.000029933 0.000001566 0.000034934 0.000036960 0.000002067 0.000047733 0.000011590 -0.000078043 -0.000027320 -0.000034870 0.000029984 -0.000055990 0.000020797 0.000005086 0.000026480 0.000013673 -0.000000152 -0.000060489 -0.000008432 0.000019966 0.000026739 -0.000002870 0.000043076 0.000015037 -0.000001274 -0.000019500 -0.000009280 -0.000009999 -0.000038308 -0.000019732 -0.000137790 0.000017683 0.000002806 -0.000002704 0.000008032 -0.000001241 0.000009476 -0.000006421 0.000004752 0.000014510 0.000010875 0.000000290 0.000011263 -0.000000823 0.000008418 -0.000015662 0.000000381 -0.000000625 0.000012810 0.000012461 -0.000004525 0.000006138 -0.000020225 -0.000001994 0.000014917 -0.000001340 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.5964,-2.5494;-5.48,-1.4302,.1421;5.9991,-2.0127,-.1582;.893,-2.2486,-.1301;.321,-.0572,.1921;1.9397,1.6613,.4391;-.3194,2.1955,.5702;-.5949,2.7066,1.8099;-2.0865,3.4482,.2753;2.6538,-.6488,.0754;.7285,1.2523,.3886;1.2646,-1.0916,.0264;-1.0756,-.409,.1751;2.9429,.7146,.2885;3.6873,-1.5838,-.0764;4.2829,1.1341,.3467;-1.7283,-.6777,-1.0308;-1.7845,-.4682,1.3704;4.9815,-1.1253,-.0122;5.3054,.2161,.1973;-3.0804,-.9981,-1.0496;-3.1391,-.7786,1.3731;-1.2287,2.646,-.3243;-3.7661,-1.0387,.1595;-1.6578,3.4474,1.5727;3.4726,-2.6317,-.2388;4.502,2.1816,.5106;-1.2693,-.2633,2.2999;6.3452,.5153,.2388;-3.5831,-1.2018,-1.9848;-3.6905,-.8181,2.3028;-1.2064,2.3781,-1.3687;-2.1412,4.0088,2.3565; Gaussian 16 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.5964,-2.5494;-5.48,-1.4302,.1421;5.9991,-2.0127,-.1582;.893,-2.2486,-.1301;.321,-.0572,.1921;1.9397,1.6613,.4391;-.3194,2.1955,.5702;-.5949,2.7066,1.8099;-2.0865,3.4482,.2753;2.6538,-.6488,.0754;.7285,1.2523,.3886;1.2646,-1.0916,.0264;-1.0756,-.409,.1751;2.9429,.7146,.2885;3.6873,-1.5838,-.0764;4.2829,1.1341,.3467;-1.7283,-.6777,-1.0308;-1.7845,-.4682,1.3704;4.9815,-1.1253,-.0122;5.3054,.2161,.1973;-3.0804,-.9981,-1.0496;-3.1391,-.7786,1.3731;-1.2287,2.646,-.3243;-3.7661,-1.0387,.1595;-1.6578,3.4474,1.5727;3.4726,-2.6317,-.2388;4.502,2.1816,.5106;-1.2693,-.2633,2.2999;6.3452,.5153,.2388;-3.5831,-1.2018,-1.9848;-3.6905,-.8181,2.3028;-1.2064,2.3781,-1.3687;-2.1412,4.0088,2.3565; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/water/CONF3/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fluquinconazole CONF3 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 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 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 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 639 A 614 A 614 998 639 95 95 2411.0000078292 33 33 33 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 -0.0405128400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412296 0.000000 7.399782 11.497734 0.000000 3.413520 6.431034 5.111615 0.000000 3.032953 5.961458 6.015577 2.287558 0.000000 4.675609 8.043490 5.507587 4.087379 2.373731 0.000000 4.221144 6.321451 7.626495 4.659432 2.372347 2.325158 0.000000 5.475674 6.615065 8.344161 5.525439 3.330868 3.065249 1.368894 0.000000 5.083775 5.944120 9.766562 6.441623 4.253328 4.407966 2.185995 2.264909 0.000000 4.385490 8.171539 3.620163 2.387942 2.409491 2.445108 4.144281 4.982023 6.268616 0.000000 3.817077 6.767761 6.223998 3.542934 1.385516 1.279365 1.421557 2.426153 3.571966 2.723785 0.000000 3.374893 6.754087 4.826747 1.225221 1.409903 2.864358 3.689202 4.589616 5.648154 1.458913 2.431593 0.000000 2.739533 4.521341 7.261816 2.711532 1.440323 3.667154 2.740713 3.551116 3.988716 3.738465 2.461817 2.442277 0.000000 4.922098 8.692949 4.120402 3.627383 2.734887 1.387582 3.593831 4.335751 5.724322 1.409859 2.280965 2.479478 4.174213 0.000000 5.268787 9.171214 2.352592 2.872856 3.706064 3.721660 5.545800 6.348449 7.666946 1.401983 4.124877 2.474356 4.912144 2.443361 0.000000 6.149937 10.096154 3.619794 4.812682 4.140072 2.403549 4.728446 5.329752 6.777119 2.430286 3.556607 3.763875 5.578947 1.405339 2.814449 0.000000 1.751719 4.002137 7.890240 3.185905 2.465751 4.591920 3.578180 4.561494 4.342465 4.519694 3.431564 3.201032 1.397271 5.049687 5.573259 6.427677 0.000000 4.029603 4.011310 8.081216 3.548218 2.447547 4.389991 3.143624 3.418740 4.077819 4.626915 3.199936 3.389985 1.390939 4.991835 5.768782 6.358407 2.410927 0.000000 6.389720 10.467054 1.358031 4.241651 4.785690 4.149860 6.282286 7.007081 8.423544 2.377564 4.888927 3.717227 6.102185 2.762502 1.374469 2.392079 6.801414 6.937010 0.000000 6.797355 10.910424 2.361199 5.064689 4.991871 3.670791 5.974585 6.604219 8.067970 2.791684 4.696582 4.250528 6.411564 2.416175 2.435704 1.382223 7.195802 7.218788 1.395782 0.000000 2.710205 2.713869 9.179317 4.265733 3.741139 5.872792 4.521684 5.298945 4.744742 5.853940 4.651928 4.477206 2.421968 6.403420 6.862361 7.791919 1.389629 2.795746 8.129315 8.564427 0.000000 4.540743 2.723943 9.347406 4.547310 3.726589 5.711365 4.176184 4.337060 4.492064 5.937915 4.477991 4.615657 2.414502 6.355880 7.024937 7.732946 2.789143 1.389680 8.245198 8.583763 2.433359 0.000000 3.949837 5.908164 8.600693 5.338152 3.158403 3.404597 1.352676 2.227108 1.318642 5.107761 2.506238 4.506585 3.099319 4.637712 6.490023 5.754476 3.434461 3.588735 7.272333 6.990754 4.151385 4.272974 0.000000 3.998181 1.758095 9.818771 4.822299 4.203442 6.318621 4.744352 5.177638 4.792411 6.432331 5.050090 5.032773 2.763271 6.935583 7.477086 8.339282 2.387458 2.391306 8.749722 9.157947 1.390664 1.390551 4.499981 0.000000 5.829393 6.359762 9.562211 6.469098 4.254847 4.173377 2.088837 1.317134 1.366346 6.132694 3.451763 5.615475 4.142901 5.503081 7.523473 6.492001 4.878408 3.922849 8.215920 7.798614 5.353687 4.482467 2.103491 5.154331 0.000000 5.314526 9.040904 2.602394 2.610231 4.092243 4.608604 6.191645 7.017043 8.254287 2.168240 4.796822 2.705100 5.079194 3.428749 1.081907 3.896285 5.612051 5.908276 2.144102 3.414540 6.802036 7.053186 7.068517 7.422645 8.158290 0.000000 6.769124 10.621706 4.503438 5.749935 4.753356 2.615529 4.821798 5.285976 6.713233 3.408212 3.888097 4.629123 6.158994 2.152213 3.896999 1.082585 7.026211 6.876100 3.382159 2.146344 8.368772 8.239693 5.809768 8.880048 6.377533 4.978856 0.000000 4.878004 4.873186 7.869637 3.810670 2.648446 4.179009 3.152759 3.084648 4.306023 4.526299 3.152985 3.503604 2.138551 4.769144 5.653167 6.049345 3.387589 1.082345 6.720172 6.919286 3.878011 2.149569 3.918128 3.378852 3.801149 5.877067 6.518151 0.000000 7.804490 11.984508 2.582339 6.123850 6.051490 4.556451 6.881109 7.445379 8.927244 3.873972 5.666754 5.332841 7.478380 3.408408 3.401435 2.155777 8.259289 8.266758 2.148098 1.082778 9.632793 9.639078 7.887982 10.230311 8.626885 4.287574 2.499528 7.926762 0.000000 2.847126 2.858983 9.788370 4.956913 4.614181 6.676377 5.359206 6.213223 5.382379 6.591646 5.499620 5.249533 3.403105 7.171436 7.526459 8.530354 2.150605 3.876850 8.789167 9.261589 1.081106 3.413455 4.806843 2.158265 6.162514 7.407879 9.112779 4.959114 10.318112 0.000000 5.622359 2.871561 10.068332 5.382700 4.596339 6.428075 4.842322 4.716902 4.988467 6.726101 5.242018 5.459855 3.395918 7.099949 7.789702 8.438787 3.870790 2.150504 8.980930 9.296691 3.412265 1.081655 4.996190 2.155959 4.781111 7.814066 8.906561 2.483978 10.332104 4.306080 0.000000 3.219126 5.920278 8.524320 5.229538 3.271089 3.698683 2.139965 3.253521 2.149983 5.113630 2.845987 4.482369 3.188840 4.767683 6.427774 5.884137 3.118431 3.992322 7.239107 7.037772 3.874589 4.606283 1.078488 4.534630 3.162085 6.947567 6.013000 4.521042 7.942325 4.340969 5.465069 0.000000 6.849834 6.755291 10.432975 7.385395 5.223014 5.083441 3.130147 2.094242 2.156059 7.063196 4.439175 6.560736 5.040936 6.401358 8.436153 7.319342 5.797181 4.598201 9.094131 8.631265 6.128002 4.988151 3.142685 5.739744 1.078575 9.074550 7.132904 4.360546 9.418479 6.933660 5.069707 4.172559 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8323,-1.4675,2.219;5.4371,-1.5153,-.6246;-6.0558,-1.8091,-.4633;-.9594,-2.1803,-.5977;-.318,-.0233,-.1872;-1.8813,1.7304,.1524;.3939,2.2081,.1902;.6907,3.0885,-.8151;2.1978,3.2396,.8688;-2.6687,-.548,-.2569;-.6837,1.2903,.0588;-1.2942,-1.0251,-.3641;1.0668,-.4041,-.2948;-2.9142,.8181,-.0096;-3.7315,-1.4487,-.4138;-4.2402,1.2748,.0809;1.7054,-1.0733,.7525;1.7789,-.0901,-1.4476;-5.0104,-.9548,-.3165;-5.2914,.3905,-.0727;3.0468,-1.4238,.6572;3.1232,-.4241,-1.5601;1.3128,2.3121,1.1774;3.7363,-1.087,-.5026;1.7751,3.6773,-.3546;-3.5502,-2.4981,-.6051;-4.4258,2.3243,.2707;1.2745,.424,-2.2555;-6.3212,.7188,-.0077;3.5387,-1.9382,1.4709;3.6772,-.1737,-2.4546;1.2775,1.7175,2.0765;2.2793,4.4495,-.9139; 0.3513724 0.1230031 0.1034204 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= 614 RedAO= T EigKep= 1.45D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.34D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.12592192292 -1984.12592192 1 1.977785957666e+03 -9.489707703821e+03 3.116829618664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 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. PT876.600S Thu Jul 1 21:54:31 2021 -101.57456 -101.56835 -24.70546 -19.12729 -14.42611 -14.41259 -14.36272 -14.34525 -14.32874 -10.32758 -10.31618 -10.27916 -10.26638 -10.26138 -10.26047 -10.25266 -10.24260 -10.23772 -10.21722 -10.20966 -10.20736 -10.20325 -10.20314 -10.20293 -10.19972 -9.48929 -9.48291 -7.25399 -7.24751 -7.24411 -7.24361 -7.23782 -7.23734 -1.24328 -1.11276 -1.08506 -1.02905 -0.96238 -0.92665 -0.91973 -0.89020 -0.88568 -0.86398 -0.84641 -0.80011 -0.77990 -0.77321 -0.75896 -0.71296 -0.69176 -0.65561 -0.65046 -0.63640 -0.63427 -0.62926 -0.59407 -0.58925 -0.57737 -0.54866 -0.52721 -0.52188 -0.51155 -0.49878 -0.48994 -0.48790 -0.48456 -0.47148 -0.47077 -0.46373 -0.45766 -0.45684 -0.44350 -0.43403 -0.42946 -0.42390 -0.41203 -0.41058 -0.39986 -0.38427 -0.38175 -0.37862 -0.35925 -0.34314 -0.33897 -0.33016 -0.32688 -0.31893 -0.31767 -0.30819 -0.30631 -0.29647 -0.28773 -0.27875 -0.26702 -0.25449 -0.07547 -0.06862 -0.04742 -0.04420 -0.02553 -0.01584 -0.00703 0.00155 0.00932 0.01601 0.01803 0.02262 0.02598 0.02990 0.03230 0.03862 0.04018 0.04502 0.04730 0.04976 0.05191 0.05536 0.06523 0.06803 0.06976 0.07310 0.07363 0.08112 0.08232 0.08985 0.09173 0.09447 0.10258 0.10606 0.10801 0.11202 0.11449 0.11646 0.11864 0.12396 0.12467 0.13190 0.13534 0.13814 0.13981 0.14226 0.14401 0.14549 0.15559 0.15746 0.15961 0.16291 0.16640 0.16790 0.16985 0.17190 0.17436 0.17603 0.17824 0.18277 0.18373 0.18608 0.19368 0.19680 0.19984 0.20089 0.20466 0.20526 0.20960 0.21288 0.21481 0.21682 0.22000 0.22177 0.22310 0.22925 0.23035 0.23363 0.23392 0.23781 0.23914 0.24253 0.24390 0.24790 0.25025 0.25331 0.25748 0.26179 0.26522 0.26641 0.26787 0.27179 0.27544 0.27825 0.28255 0.28642 0.28869 0.29232 0.29334 0.30038 0.30102 0.30286 0.31038 0.31368 0.31725 0.31903 0.32104 0.32517 0.32896 0.33074 0.34233 0.34332 0.34568 0.34800 0.35165 0.35934 0.36160 0.36673 0.36832 0.37608 0.38261 0.38549 0.39310 0.39754 0.40863 0.41247 0.41975 0.42653 0.43200 0.43456 0.43675 0.44349 0.44956 0.45479 0.46400 0.46575 0.47227 0.48267 0.49065 0.49397 0.50072 0.50841 0.52060 0.52557 0.52896 0.53594 0.53885 0.55043 0.56403 0.57070 0.57260 0.58546 0.58929 0.59159 0.59545 0.59863 0.60119 0.60694 0.61251 0.61734 0.62389 0.63059 0.63253 0.64261 0.64569 0.65181 0.66431 0.67272 0.67365 0.67960 0.68194 0.68641 0.69768 0.69868 0.70667 0.71304 0.71884 0.72592 0.72994 0.73182 0.73731 0.74020 0.74655 0.76141 0.76408 0.76942 0.78779 0.79829 0.80074 0.80955 0.82447 0.82786 0.82854 0.83115 0.83654 0.84431 0.84572 0.85713 0.86083 0.86576 0.87236 0.87336 0.87737 0.89077 0.89383 0.89805 0.90581 0.90876 0.91804 0.92029 0.92517 0.92885 0.93902 0.94056 0.94457 0.95413 0.95839 0.96646 0.96912 0.97461 0.97680 0.98056 0.98649 0.99853 0.99938 1.00343 1.01080 1.01448 1.02260 1.02500 1.03501 1.03792 1.05539 1.06939 1.07102 1.08127 1.08737 1.09097 1.09642 1.09894 1.12156 1.13829 1.14988 1.15858 1.16561 1.16801 1.17684 1.18227 1.20097 1.20712 1.22200 1.22995 1.23947 1.24404 1.26040 1.26872 1.28466 1.29223 1.29716 1.31197 1.31859 1.33395 1.34716 1.36124 1.37161 1.38520 1.39988 1.42180 1.42466 1.43397 1.45961 1.48364 1.48901 1.49282 1.49460 1.50454 1.52416 1.52796 1.53531 1.54296 1.55301 1.55821 1.56854 1.57652 1.58192 1.59131 1.59589 1.60195 1.61573 1.61598 1.63147 1.64434 1.65883 1.66929 1.68408 1.69003 1.70125 1.70558 1.72190 1.73286 1.74113 1.74911 1.75131 1.76969 1.77756 1.79112 1.80713 1.82059 1.82775 1.84693 1.85324 1.85980 1.87425 1.87578 1.88621 1.89152 1.90309 1.91121 1.92853 1.95016 1.95191 1.96264 1.96966 1.98010 1.98426 1.99074 2.00645 2.01571 2.01783 2.03045 2.04464 2.05908 2.06692 2.07846 2.09109 2.09131 2.10964 2.13404 2.13973 2.17219 2.18287 2.19847 2.22362 2.23366 2.25449 2.27354 2.28302 2.28651 2.29177 2.31338 2.32847 2.33193 2.34388 2.35259 2.36091 2.37565 2.40457 2.41171 2.42058 2.43797 2.44825 2.46611 2.49201 2.52303 2.53550 2.55221 2.56246 2.57197 2.58101 2.58398 2.59219 2.60162 2.61431 2.62322 2.64693 2.64947 2.67053 2.67810 2.68940 2.70532 2.72088 2.72618 2.73043 2.73493 2.73984 2.75885 2.76585 2.77195 2.77556 2.77738 2.79588 2.80089 2.80913 2.81379 2.82669 2.84439 2.85167 2.85304 2.86514 2.87505 2.87908 2.89381 2.90954 2.91517 2.93331 2.94092 2.95344 2.96659 2.98066 2.98578 2.99992 3.03682 3.06731 3.08532 3.10692 3.12863 3.14385 3.16308 3.17179 3.20693 3.22151 3.22933 3.24481 3.30561 3.34101 3.34957 3.35512 3.38825 3.42098 3.45710 3.49032 3.51084 3.53768 3.55037 3.55312 3.57156 3.60784 3.64570 3.66863 3.67055 3.68879 3.70250 3.75505 3.77326 3.80030 3.82322 3.84014 3.88584 3.92652 3.94223 3.95346 3.95674 3.96538 3.97856 3.99251 4.04075 4.07146 4.08315 4.10954 4.12488 4.15488 4.17986 4.32447 4.44080 4.46387 4.64844 4.74458 4.82444 4.82832 4.85177 4.87690 4.99558 5.09519 5.21656 5.27044 5.32822 5.41237 5.80803 6.31587 6.43487 6.72838 9.77378 9.84669 23.52961 23.59621 23.85343 23.88391 23.89750 23.91169 23.92464 23.93657 23.94743 23.95848 24.01419 24.02709 24.06023 24.08888 24.15099 24.16820 25.83714 25.95793 26.09063 26.33826 26.60228 26.82091 35.49829 35.52046 35.57352 35.67742 35.72534 50.05078 66.78455 215.76602 215.85252 1-A. Mulliken charges: 1 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.267640 0.413995 -0.200810 -0.352068 0.329638 -0.206648 0.410860 -0.192725 -0.189351 0.736808 -0.090386 0.012770 0.040745 -0.508155 -0.415646 -0.114655 -0.517188 -0.136308 -0.273240 0.093330 -0.279332 -0.645063 -0.128325 0.396621 -0.031466 0.189123 0.179329 0.198453 0.191021 0.207841 0.199105 0.224293 0.189794 -0.00000 -1.1705 1.8121 0.0097 2.1573 -150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512 7.6475 -16.1400 8.4925 -11.6885 -7.0182 -6.1512 -100.7467 -17.8071 -1.0293 -1.5152 48.1135 -2.6086 15.2515 -10.9379 -3.9117 -25.8572 -9122.8246 -2958.0023 -907.7523 -444.7993 -97.3650 49.4668 -113.2927 -23.5328 -10.0226 -2064.5377 -1658.8753 -677.0118 -105.9185 -71.1110 12.2138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 PAULAPLA 2021-07-01T00:00:00.000 0 Wavefunction fluquinconazole CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1984.1259219 RMSD=3.148e-09 Dipole=0.482318,0.6600985,0.2280412 Quadrupole=6.2661683,-13.4634644,7.1972961,9.3147788,-2.1392908,-2.0601197 PG=C01 [X(C16H8Cl2F1N5O1)] 0 -0.8589938506 -0.5964226875 -2.5494117584 0 -5.4799792608 -1.4302257972 0.1420959041 0 5.9990618734 -2.0127431591 -0.1582013508 0 0.892966817 -2.2485660102 -0.1300782209 0 0.3209979853 -0.0572202659 0.1920634653 0 1.9397264261 1.661293222 0.4391003139 0 -0.319423758 2.1955364347 0.5701853882 0 -0.5948529016 2.7065747192 1.8098821921 0 -2.086478853 3.4481928041 0.2753248601 0 2.6538343258 -0.6487606085 0.0754352084 0 0.7285380563 1.2523360324 0.3885999684 0 1.2646223036 -1.0916108439 0.0264265724 0 -1.0756027856 -0.4090002813 0.1751051273 0 2.9429471731 0.7145937255 0.2884620563 0 3.6873451653 -1.5838369196 -0.0763700155 0 4.2829339187 1.1341425586 0.3466975295 0 -1.7282967595 -0.6776748353 -1.0307845334 0 -1.784508875 -0.4682210109 1.3703694061 0 4.9814953741 -1.1253367581 -0.0121967122 0 5.3053788234 0.2160885318 0.1972902235 0 -3.0803517882 -0.9980838987 -1.0495955824 0 -3.1390905325 -0.7785636572 1.3731292897 0 -1.2287006001 2.6459907299 -0.3242632934 0 -3.7661124191 -1.0387474836 0.1595472758 0 -1.6577808299 3.4473574761 1.5726750454 0 3.4726338148 -2.6317058222 -0.2388257417 0 4.5019856696 2.1815909008 0.5105849655 0 -1.2692562861 -0.2632964491 2.2998805324 0 6.3451621888 0.5153117882 0.2388224263 0 -3.5831190346 -1.2017629061 -1.9847588926 0 -3.690485401 -0.8180825999 2.3028497412 0 -1.2064058057 2.3781454429 -1.3687235728 0 -2.1412205382 4.0088032903 2.3565049419 Gaussian 16 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.5964,-2.5494;-5.48,-1.4302,.1421;5.9991,-2.0127,-.1582;.893,-2.2486,-.1301;.321,-.0572,.1921;1.9397,1.6613,.4391;-.3194,2.1955,.5702;-.5949,2.7066,1.8099;-2.0865,3.4482,.2753;2.6538,-.6488,.0754;.7285,1.2523,.3886;1.2646,-1.0916,.0264;-1.0756,-.409,.1751;2.9429,.7146,.2885;3.6873,-1.5838,-.0764;4.2829,1.1341,.3467;-1.7283,-.6777,-1.0308;-1.7845,-.4682,1.3704;4.9815,-1.1253,-.0122;5.3054,.2161,.1973;-3.0804,-.9981,-1.0496;-3.1391,-.7786,1.3731;-1.2287,2.646,-.3243;-3.7661,-1.0387,.1595;-1.6578,3.4474,1.5727;3.4726,-2.6317,-.2388;4.502,2.1816,.5106;-1.2693,-.2633,2.2999;6.3452,.5153,.2388;-3.5831,-1.2018,-1.9848;-3.6905,-.8181,2.3028;-1.2064,2.3781,-1.3687;-2.1412,4.0088,2.3565; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/water/CONF3/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fluquinconazole CONF3 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 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 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 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 639 A 614 A 614 998 639 95 95 2411.0000078292 33 33 33 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 -0.0405128400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412296 0.000000 7.399782 11.497734 0.000000 3.413520 6.431034 5.111615 0.000000 3.032953 5.961458 6.015577 2.287558 0.000000 4.675609 8.043490 5.507587 4.087379 2.373731 0.000000 4.221144 6.321451 7.626495 4.659432 2.372347 2.325158 0.000000 5.475674 6.615065 8.344161 5.525439 3.330868 3.065249 1.368894 0.000000 5.083775 5.944120 9.766562 6.441623 4.253328 4.407966 2.185995 2.264909 0.000000 4.385490 8.171539 3.620163 2.387942 2.409491 2.445108 4.144281 4.982023 6.268616 0.000000 3.817077 6.767761 6.223998 3.542934 1.385516 1.279365 1.421557 2.426153 3.571966 2.723785 0.000000 3.374893 6.754087 4.826747 1.225221 1.409903 2.864358 3.689202 4.589616 5.648154 1.458913 2.431593 0.000000 2.739533 4.521341 7.261816 2.711532 1.440323 3.667154 2.740713 3.551116 3.988716 3.738465 2.461817 2.442277 0.000000 4.922098 8.692949 4.120402 3.627383 2.734887 1.387582 3.593831 4.335751 5.724322 1.409859 2.280965 2.479478 4.174213 0.000000 5.268787 9.171214 2.352592 2.872856 3.706064 3.721660 5.545800 6.348449 7.666946 1.401983 4.124877 2.474356 4.912144 2.443361 0.000000 6.149937 10.096154 3.619794 4.812682 4.140072 2.403549 4.728446 5.329752 6.777119 2.430286 3.556607 3.763875 5.578947 1.405339 2.814449 0.000000 1.751719 4.002137 7.890240 3.185905 2.465751 4.591920 3.578180 4.561494 4.342465 4.519694 3.431564 3.201032 1.397271 5.049687 5.573259 6.427677 0.000000 4.029603 4.011310 8.081216 3.548218 2.447547 4.389991 3.143624 3.418740 4.077819 4.626915 3.199936 3.389985 1.390939 4.991835 5.768782 6.358407 2.410927 0.000000 6.389720 10.467054 1.358031 4.241651 4.785690 4.149860 6.282286 7.007081 8.423544 2.377564 4.888927 3.717227 6.102185 2.762502 1.374469 2.392079 6.801414 6.937010 0.000000 6.797355 10.910424 2.361199 5.064689 4.991871 3.670791 5.974585 6.604219 8.067970 2.791684 4.696582 4.250528 6.411564 2.416175 2.435704 1.382223 7.195802 7.218788 1.395782 0.000000 2.710205 2.713869 9.179317 4.265733 3.741139 5.872792 4.521684 5.298945 4.744742 5.853940 4.651928 4.477206 2.421968 6.403420 6.862361 7.791919 1.389629 2.795746 8.129315 8.564427 0.000000 4.540743 2.723943 9.347406 4.547310 3.726589 5.711365 4.176184 4.337060 4.492064 5.937915 4.477991 4.615657 2.414502 6.355880 7.024937 7.732946 2.789143 1.389680 8.245198 8.583763 2.433359 0.000000 3.949837 5.908164 8.600693 5.338152 3.158403 3.404597 1.352676 2.227108 1.318642 5.107761 2.506238 4.506585 3.099319 4.637712 6.490023 5.754476 3.434461 3.588735 7.272333 6.990754 4.151385 4.272974 0.000000 3.998181 1.758095 9.818771 4.822299 4.203442 6.318621 4.744352 5.177638 4.792411 6.432331 5.050090 5.032773 2.763271 6.935583 7.477086 8.339282 2.387458 2.391306 8.749722 9.157947 1.390664 1.390551 4.499981 0.000000 5.829393 6.359762 9.562211 6.469098 4.254847 4.173377 2.088837 1.317134 1.366346 6.132694 3.451763 5.615475 4.142901 5.503081 7.523473 6.492001 4.878408 3.922849 8.215920 7.798614 5.353687 4.482467 2.103491 5.154331 0.000000 5.314526 9.040904 2.602394 2.610231 4.092243 4.608604 6.191645 7.017043 8.254287 2.168240 4.796822 2.705100 5.079194 3.428749 1.081907 3.896285 5.612051 5.908276 2.144102 3.414540 6.802036 7.053186 7.068517 7.422645 8.158290 0.000000 6.769124 10.621706 4.503438 5.749935 4.753356 2.615529 4.821798 5.285976 6.713233 3.408212 3.888097 4.629123 6.158994 2.152213 3.896999 1.082585 7.026211 6.876100 3.382159 2.146344 8.368772 8.239693 5.809768 8.880048 6.377533 4.978856 0.000000 4.878004 4.873186 7.869637 3.810670 2.648446 4.179009 3.152759 3.084648 4.306023 4.526299 3.152985 3.503604 2.138551 4.769144 5.653167 6.049345 3.387589 1.082345 6.720172 6.919286 3.878011 2.149569 3.918128 3.378852 3.801149 5.877067 6.518151 0.000000 7.804490 11.984508 2.582339 6.123850 6.051490 4.556451 6.881109 7.445379 8.927244 3.873972 5.666754 5.332841 7.478380 3.408408 3.401435 2.155777 8.259289 8.266758 2.148098 1.082778 9.632793 9.639078 7.887982 10.230311 8.626885 4.287574 2.499528 7.926762 0.000000 2.847126 2.858983 9.788370 4.956913 4.614181 6.676377 5.359206 6.213223 5.382379 6.591646 5.499620 5.249533 3.403105 7.171436 7.526459 8.530354 2.150605 3.876850 8.789167 9.261589 1.081106 3.413455 4.806843 2.158265 6.162514 7.407879 9.112779 4.959114 10.318112 0.000000 5.622359 2.871561 10.068332 5.382700 4.596339 6.428075 4.842322 4.716902 4.988467 6.726101 5.242018 5.459855 3.395918 7.099949 7.789702 8.438787 3.870790 2.150504 8.980930 9.296691 3.412265 1.081655 4.996190 2.155959 4.781111 7.814066 8.906561 2.483978 10.332104 4.306080 0.000000 3.219126 5.920278 8.524320 5.229538 3.271089 3.698683 2.139965 3.253521 2.149983 5.113630 2.845987 4.482369 3.188840 4.767683 6.427774 5.884137 3.118431 3.992322 7.239107 7.037772 3.874589 4.606283 1.078488 4.534630 3.162085 6.947567 6.013000 4.521042 7.942325 4.340969 5.465069 0.000000 6.849834 6.755291 10.432975 7.385395 5.223014 5.083441 3.130147 2.094242 2.156059 7.063196 4.439175 6.560736 5.040936 6.401358 8.436153 7.319342 5.797181 4.598201 9.094131 8.631265 6.128002 4.988151 3.142685 5.739744 1.078575 9.074550 7.132904 4.360546 9.418479 6.933660 5.069707 4.172559 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8323,-1.4675,2.219;5.4371,-1.5153,-.6246;-6.0558,-1.8091,-.4633;-.9594,-2.1803,-.5977;-.318,-.0233,-.1872;-1.8813,1.7304,.1524;.3939,2.2081,.1902;.6907,3.0885,-.8151;2.1978,3.2396,.8688;-2.6687,-.548,-.2569;-.6837,1.2903,.0588;-1.2942,-1.0251,-.3641;1.0668,-.4041,-.2948;-2.9142,.8181,-.0096;-3.7315,-1.4487,-.4138;-4.2402,1.2748,.0809;1.7054,-1.0733,.7525;1.7789,-.0901,-1.4476;-5.0104,-.9548,-.3165;-5.2914,.3905,-.0727;3.0468,-1.4238,.6572;3.1232,-.4241,-1.5601;1.3128,2.3121,1.1774;3.7363,-1.087,-.5026;1.7751,3.6773,-.3546;-3.5502,-2.4981,-.6051;-4.4258,2.3243,.2707;1.2745,.424,-2.2555;-6.3212,.7188,-.0077;3.5387,-1.9382,1.4709;3.6772,-.1737,-2.4546;1.2775,1.7175,2.0765;2.2793,4.4495,-.9139; 0.3513724 0.1230031 0.1034204 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= 614 RedAO= T EigKep= 1.45D-06 NBF= 614 NBsUse= 609 1.00D-06 EigRej= 9.34D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.12592192292 -1984.12592192 1 1.977785957666e+03 -9.489707703821e+03 3.116829618664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774040208 LenY= 3773631248 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2574 291.22 0.0840 0.000 92 97 0.17345 95 96 0.66949 -1983.96946382 2 Singlet-A 4.5232 274.11 0.2265 0.000 92 96 -0.18421 94 96 0.22935 95 97 0.63264 3 Singlet-A 4.5934 269.92 0.1107 0.000 90 96 0.10462 94 96 0.64594 95 97 -0.21391 4 Singlet-A 4.7202 262.67 0.0228 0.000 94 97 0.66848 5 Singlet-A 4.9083 252.60 0.0036 0.000 90 96 0.22673 91 96 -0.12173 93 96 0.55224 93 97 -0.13315 93 98 0.11439 94 98 -0.14143 94 99 -0.20330 6 Singlet-A 4.9856 248.69 0.0136 0.000 87 96 -0.11587 90 96 0.51818 91 96 -0.29202 93 96 -0.18719 94 96 -0.12010 95 98 -0.10409 7 Singlet-A 5.0225 246.86 0.0038 0.000 92 97 -0.10805 93 97 0.11935 95 98 0.66291 8 Singlet-A 5.0537 245.33 0.0138 0.000 93 96 0.37582 93 97 0.32282 93 98 -0.21242 93 99 0.14071 94 98 0.25504 94 99 0.25157 95 98 -0.12337 95 99 0.16803 9 Singlet-A 5.1267 241.84 0.0127 0.000 93 97 0.54700 93 98 0.16364 93 99 -0.11678 94 98 -0.11571 94 99 -0.15660 95 99 -0.30648 10 Singlet-A 5.1769 239.49 0.0101 0.000 92 96 0.14021 93 97 0.16605 93 98 0.13955 93 99 -0.10958 94 98 -0.14765 94 99 -0.21138 95 99 0.57996 PT35339.600S Thu Jul 1 22:31:46 2021 -101.57456 -101.56835 -24.70546 -19.12729 -14.42611 -14.41259 -14.36272 -14.34525 -14.32874 -10.32758 -10.31618 -10.27916 -10.26638 -10.26138 -10.26047 -10.25266 -10.24260 -10.23772 -10.21722 -10.20966 -10.20736 -10.20325 -10.20314 -10.20293 -10.19972 -9.48929 -9.48291 -7.25399 -7.24751 -7.24411 -7.24361 -7.23782 -7.23734 -1.24328 -1.11276 -1.08506 -1.02905 -0.96238 -0.92665 -0.91973 -0.89020 -0.88568 -0.86398 -0.84641 -0.80011 -0.77990 -0.77321 -0.75896 -0.71296 -0.69176 -0.65561 -0.65046 -0.63640 -0.63427 -0.62926 -0.59407 -0.58925 -0.57737 -0.54866 -0.52721 -0.52188 -0.51155 -0.49878 -0.48994 -0.48790 -0.48456 -0.47148 -0.47077 -0.46373 -0.45766 -0.45684 -0.44350 -0.43403 -0.42946 -0.42390 -0.41203 -0.41058 -0.39986 -0.38427 -0.38175 -0.37862 -0.35925 -0.34314 -0.33897 -0.33016 -0.32688 -0.31893 -0.31767 -0.30819 -0.30631 -0.29647 -0.28773 -0.27875 -0.26702 -0.25449 -0.07547 -0.06862 -0.04742 -0.04420 -0.02553 -0.01584 -0.00703 0.00155 0.00932 0.01601 0.01803 0.02262 0.02598 0.02990 0.03230 0.03862 0.04018 0.04502 0.04730 0.04976 0.05191 0.05536 0.06523 0.06803 0.06976 0.07310 0.07363 0.08112 0.08232 0.08985 0.09173 0.09447 0.10258 0.10606 0.10801 0.11202 0.11449 0.11646 0.11864 0.12396 0.12467 0.13190 0.13534 0.13814 0.13981 0.14226 0.14401 0.14549 0.15559 0.15746 0.15961 0.16291 0.16640 0.16790 0.16985 0.17190 0.17436 0.17603 0.17824 0.18277 0.18373 0.18608 0.19368 0.19680 0.19984 0.20089 0.20466 0.20526 0.20960 0.21288 0.21481 0.21682 0.22000 0.22177 0.22310 0.22925 0.23035 0.23363 0.23392 0.23781 0.23914 0.24253 0.24390 0.24790 0.25025 0.25331 0.25748 0.26179 0.26522 0.26641 0.26787 0.27179 0.27544 0.27825 0.28255 0.28642 0.28869 0.29232 0.29334 0.30038 0.30102 0.30286 0.31038 0.31368 0.31725 0.31903 0.32104 0.32517 0.32896 0.33074 0.34233 0.34332 0.34568 0.34800 0.35165 0.35934 0.36160 0.36673 0.36832 0.37608 0.38261 0.38549 0.39310 0.39754 0.40863 0.41247 0.41975 0.42653 0.43200 0.43456 0.43675 0.44349 0.44956 0.45479 0.46400 0.46575 0.47227 0.48267 0.49065 0.49397 0.50072 0.50841 0.52060 0.52557 0.52896 0.53594 0.53885 0.55043 0.56403 0.57070 0.57260 0.58546 0.58929 0.59159 0.59545 0.59863 0.60119 0.60694 0.61251 0.61734 0.62389 0.63059 0.63253 0.64261 0.64569 0.65181 0.66431 0.67272 0.67365 0.67960 0.68194 0.68641 0.69768 0.69868 0.70667 0.71304 0.71884 0.72592 0.72994 0.73182 0.73731 0.74020 0.74655 0.76141 0.76408 0.76942 0.78779 0.79829 0.80074 0.80955 0.82447 0.82786 0.82854 0.83115 0.83654 0.84431 0.84572 0.85713 0.86083 0.86576 0.87236 0.87336 0.87737 0.89077 0.89383 0.89805 0.90581 0.90876 0.91804 0.92029 0.92517 0.92885 0.93902 0.94056 0.94457 0.95413 0.95839 0.96646 0.96912 0.97461 0.97680 0.98056 0.98649 0.99853 0.99938 1.00343 1.01080 1.01448 1.02260 1.02500 1.03501 1.03792 1.05539 1.06939 1.07102 1.08127 1.08737 1.09097 1.09642 1.09894 1.12156 1.13829 1.14988 1.15858 1.16561 1.16801 1.17684 1.18227 1.20097 1.20712 1.22200 1.22995 1.23947 1.24404 1.26040 1.26872 1.28466 1.29223 1.29716 1.31197 1.31859 1.33395 1.34716 1.36124 1.37161 1.38520 1.39988 1.42180 1.42466 1.43397 1.45961 1.48364 1.48901 1.49282 1.49460 1.50454 1.52416 1.52796 1.53531 1.54296 1.55301 1.55821 1.56854 1.57652 1.58192 1.59131 1.59589 1.60195 1.61573 1.61598 1.63147 1.64434 1.65883 1.66929 1.68408 1.69003 1.70125 1.70558 1.72190 1.73286 1.74113 1.74911 1.75131 1.76969 1.77756 1.79112 1.80713 1.82059 1.82775 1.84693 1.85324 1.85980 1.87425 1.87578 1.88621 1.89152 1.90309 1.91121 1.92853 1.95016 1.95191 1.96264 1.96966 1.98010 1.98426 1.99074 2.00645 2.01571 2.01783 2.03045 2.04464 2.05908 2.06692 2.07846 2.09109 2.09131 2.10964 2.13404 2.13973 2.17219 2.18287 2.19847 2.22362 2.23366 2.25449 2.27354 2.28302 2.28651 2.29177 2.31338 2.32847 2.33193 2.34388 2.35259 2.36091 2.37565 2.40457 2.41171 2.42058 2.43797 2.44825 2.46611 2.49201 2.52303 2.53550 2.55221 2.56246 2.57197 2.58101 2.58398 2.59219 2.60162 2.61431 2.62322 2.64693 2.64947 2.67053 2.67810 2.68940 2.70532 2.72088 2.72618 2.73043 2.73493 2.73984 2.75885 2.76585 2.77195 2.77556 2.77738 2.79588 2.80089 2.80913 2.81379 2.82669 2.84439 2.85167 2.85304 2.86514 2.87505 2.87908 2.89381 2.90954 2.91517 2.93331 2.94092 2.95344 2.96659 2.98066 2.98578 2.99992 3.03682 3.06731 3.08532 3.10692 3.12863 3.14385 3.16308 3.17179 3.20693 3.22151 3.22933 3.24481 3.30561 3.34101 3.34957 3.35512 3.38825 3.42098 3.45710 3.49032 3.51084 3.53768 3.55037 3.55312 3.57156 3.60784 3.64570 3.66863 3.67055 3.68879 3.70250 3.75505 3.77326 3.80030 3.82322 3.84014 3.88584 3.92652 3.94223 3.95346 3.95674 3.96538 3.97856 3.99251 4.04075 4.07146 4.08315 4.10954 4.12488 4.15488 4.17986 4.32447 4.44080 4.46387 4.64844 4.74458 4.82444 4.82832 4.85177 4.87690 4.99558 5.09519 5.21656 5.27044 5.32822 5.41237 5.80803 6.31587 6.43487 6.72838 9.77378 9.84669 23.52961 23.59621 23.85343 23.88391 23.89750 23.91169 23.92464 23.93657 23.94743 23.95848 24.01419 24.02709 24.06023 24.08888 24.15099 24.16820 25.83714 25.95793 26.09063 26.33826 26.60228 26.82091 35.49829 35.52046 35.57352 35.67742 35.72534 50.05078 66.78455 215.76602 215.85252 1-A. Mulliken charges: 1 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.267640 0.413995 -0.200810 -0.352068 0.329638 -0.206648 0.410860 -0.192725 -0.189351 0.736808 -0.090386 0.012770 0.040745 -0.508155 -0.415646 -0.114655 -0.517188 -0.136308 -0.273240 0.093330 -0.279332 -0.645063 -0.128325 0.396621 -0.031466 0.189123 0.179329 0.198453 0.191021 0.207841 0.199105 0.224293 0.189794 -0.00000 -1.1705 1.8121 0.0097 2.1573 -150.8753 -174.6627 -150.0302 -11.6885 -7.0182 -6.1512 7.6475 -16.1400 8.4925 -11.6885 -7.0182 -6.1512 -100.7467 -17.8071 -1.0293 -1.5152 48.1135 -2.6086 15.2515 -10.9379 -3.9117 -25.8572 -9122.8246 -2958.0023 -907.7523 -444.7993 -97.3650 49.4668 -113.2927 -23.5328 -10.0226 -2064.5377 -1658.8753 -677.0118 -105.9185 -71.1110 12.2138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 PAULAPLA 2021-07-01T00:00:00.000 0 Electronic spectrum fluquinconazole CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1984.1259219 RMSD=3.240e-09 PG=C01 [X(C16H8Cl2F1N5O1)] 0 -0.8589938506 -0.5964226875 -2.5494117584 0 -5.4799792608 -1.4302257972 0.1420959041 0 5.9990618734 -2.0127431591 -0.1582013508 0 0.892966817 -2.2485660102 -0.1300782209 0 0.3209979853 -0.0572202659 0.1920634653 0 1.9397264261 1.661293222 0.4391003139 0 -0.319423758 2.1955364347 0.5701853882 0 -0.5948529016 2.7065747192 1.8098821921 0 -2.086478853 3.4481928041 0.2753248601 0 2.6538343258 -0.6487606085 0.0754352084 0 0.7285380563 1.2523360324 0.3885999684 0 1.2646223036 -1.0916108439 0.0264265724 0 -1.0756027856 -0.4090002813 0.1751051273 0 2.9429471731 0.7145937255 0.2884620563 0 3.6873451653 -1.5838369196 -0.0763700155 0 4.2829339187 1.1341425586 0.3466975295 0 -1.7282967595 -0.6776748353 -1.0307845334 0 -1.784508875 -0.4682210109 1.3703694061 0 4.9814953741 -1.1253367581 -0.0121967122 0 5.3053788234 0.2160885318 0.1972902235 0 -3.0803517882 -0.9980838987 -1.0495955824 0 -3.1390905325 -0.7785636572 1.3731292897 0 -1.2287006001 2.6459907299 -0.3242632934 0 -3.7661124191 -1.0387474836 0.1595472758 0 -1.6577808299 3.4473574761 1.5726750454 0 3.4726338148 -2.6317058222 -0.2388257417 0 4.5019856696 2.1815909008 0.5105849655 0 -1.2692562861 -0.2632964491 2.2998805324 0 6.3451621888 0.5153117882 0.2388224263 0 -3.5831190346 -1.2017629061 -1.9847588926 0 -3.690485401 -0.8180825999 2.3028497412 0 -1.2064058057 2.3781454429 -1.3687235728 0 -2.1412205382 4.0088032903 2.3565049419 Gaussian 16 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C16H8Cl2FN5O)] 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.5964,-2.5494;-5.48,-1.4302,.1421;5.9991,-2.0127,-.1582;.893,-2.2486,-.1301;.321,-.0572,.1921;1.9397,1.6613,.4391;-.3194,2.1955,.5702;-.5949,2.7066,1.8099;-2.0865,3.4482,.2753;2.6538,-.6488,.0754;.7285,1.2523,.3886;1.2646,-1.0916,.0264;-1.0756,-.409,.1751;2.9429,.7146,.2885;3.6873,-1.5838,-.0764;4.2829,1.1341,.3467;-1.7283,-.6777,-1.0308;-1.7845,-.4682,1.3704;4.9815,-1.1253,-.0122;5.3054,.2161,.1973;-3.0804,-.9981,-1.0496;-3.1391,-.7786,1.3731;-1.2287,2.646,-.3243;-3.7661,-1.0387,.1595;-1.6578,3.4474,1.5727;3.4726,-2.6317,-.2388;4.502,2.1816,.5106;-1.2693,-.2633,2.2999;6.3452,.5153,.2388;-3.5831,-1.2018,-1.9848;-3.6905,-.8181,2.3028;-1.2064,2.3781,-1.3687;-2.1412,4.0088,2.3565; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fluquinconazole/water/CONF3/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fluquinconazole CONF3 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 35 35 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 4.5500000 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 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 1213 A 1063 A 1063 1572 1213 95 95 2411.0000078292 33 33 33 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 -0.0405128400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.412296 0.000000 7.399782 11.497734 0.000000 3.413520 6.431034 5.111615 0.000000 3.032953 5.961458 6.015577 2.287558 0.000000 4.675609 8.043490 5.507587 4.087379 2.373731 0.000000 4.221144 6.321451 7.626495 4.659432 2.372347 2.325158 0.000000 5.475674 6.615065 8.344161 5.525439 3.330868 3.065249 1.368894 0.000000 5.083775 5.944120 9.766562 6.441623 4.253328 4.407966 2.185995 2.264909 0.000000 4.385490 8.171539 3.620163 2.387942 2.409491 2.445108 4.144281 4.982023 6.268616 0.000000 3.817077 6.767761 6.223998 3.542934 1.385516 1.279365 1.421557 2.426153 3.571966 2.723785 0.000000 3.374893 6.754087 4.826747 1.225221 1.409903 2.864358 3.689202 4.589616 5.648154 1.458913 2.431593 0.000000 2.739533 4.521341 7.261816 2.711532 1.440323 3.667154 2.740713 3.551116 3.988716 3.738465 2.461817 2.442277 0.000000 4.922098 8.692949 4.120402 3.627383 2.734887 1.387582 3.593831 4.335751 5.724322 1.409859 2.280965 2.479478 4.174213 0.000000 5.268787 9.171214 2.352592 2.872856 3.706064 3.721660 5.545800 6.348449 7.666946 1.401983 4.124877 2.474356 4.912144 2.443361 0.000000 6.149937 10.096154 3.619794 4.812682 4.140072 2.403549 4.728446 5.329752 6.777119 2.430286 3.556607 3.763875 5.578947 1.405339 2.814449 0.000000 1.751719 4.002137 7.890240 3.185905 2.465751 4.591920 3.578180 4.561494 4.342465 4.519694 3.431564 3.201032 1.397271 5.049687 5.573259 6.427677 0.000000 4.029603 4.011310 8.081216 3.548218 2.447547 4.389991 3.143624 3.418740 4.077819 4.626915 3.199936 3.389985 1.390939 4.991835 5.768782 6.358407 2.410927 0.000000 6.389720 10.467054 1.358031 4.241651 4.785690 4.149860 6.282286 7.007081 8.423544 2.377564 4.888927 3.717227 6.102185 2.762502 1.374469 2.392079 6.801414 6.937010 0.000000 6.797355 10.910424 2.361199 5.064689 4.991871 3.670791 5.974585 6.604219 8.067970 2.791684 4.696582 4.250528 6.411564 2.416175 2.435704 1.382223 7.195802 7.218788 1.395782 0.000000 2.710205 2.713869 9.179317 4.265733 3.741139 5.872792 4.521684 5.298945 4.744742 5.853940 4.651928 4.477206 2.421968 6.403420 6.862361 7.791919 1.389629 2.795746 8.129315 8.564427 0.000000 4.540743 2.723943 9.347406 4.547310 3.726589 5.711365 4.176184 4.337060 4.492064 5.937915 4.477991 4.615657 2.414502 6.355880 7.024937 7.732946 2.789143 1.389680 8.245198 8.583763 2.433359 0.000000 3.949837 5.908164 8.600693 5.338152 3.158403 3.404597 1.352676 2.227108 1.318642 5.107761 2.506238 4.506585 3.099319 4.637712 6.490023 5.754476 3.434461 3.588735 7.272333 6.990754 4.151385 4.272974 0.000000 3.998181 1.758095 9.818771 4.822299 4.203442 6.318621 4.744352 5.177638 4.792411 6.432331 5.050090 5.032773 2.763271 6.935583 7.477086 8.339282 2.387458 2.391306 8.749722 9.157947 1.390664 1.390551 4.499981 0.000000 5.829393 6.359762 9.562211 6.469098 4.254847 4.173377 2.088837 1.317134 1.366346 6.132694 3.451763 5.615475 4.142901 5.503081 7.523473 6.492001 4.878408 3.922849 8.215920 7.798614 5.353687 4.482467 2.103491 5.154331 0.000000 5.314526 9.040904 2.602394 2.610231 4.092243 4.608604 6.191645 7.017043 8.254287 2.168240 4.796822 2.705100 5.079194 3.428749 1.081907 3.896285 5.612051 5.908276 2.144102 3.414540 6.802036 7.053186 7.068517 7.422645 8.158290 0.000000 6.769124 10.621706 4.503438 5.749935 4.753356 2.615529 4.821798 5.285976 6.713233 3.408212 3.888097 4.629123 6.158994 2.152213 3.896999 1.082585 7.026211 6.876100 3.382159 2.146344 8.368772 8.239693 5.809768 8.880048 6.377533 4.978856 0.000000 4.878004 4.873186 7.869637 3.810670 2.648446 4.179009 3.152759 3.084648 4.306023 4.526299 3.152985 3.503604 2.138551 4.769144 5.653167 6.049345 3.387589 1.082345 6.720172 6.919286 3.878011 2.149569 3.918128 3.378852 3.801149 5.877067 6.518151 0.000000 7.804490 11.984508 2.582339 6.123850 6.051490 4.556451 6.881109 7.445379 8.927244 3.873972 5.666754 5.332841 7.478380 3.408408 3.401435 2.155777 8.259289 8.266758 2.148098 1.082778 9.632793 9.639078 7.887982 10.230311 8.626885 4.287574 2.499528 7.926762 0.000000 2.847126 2.858983 9.788370 4.956913 4.614181 6.676377 5.359206 6.213223 5.382379 6.591646 5.499620 5.249533 3.403105 7.171436 7.526459 8.530354 2.150605 3.876850 8.789167 9.261589 1.081106 3.413455 4.806843 2.158265 6.162514 7.407879 9.112779 4.959114 10.318112 0.000000 5.622359 2.871561 10.068332 5.382700 4.596339 6.428075 4.842322 4.716902 4.988467 6.726101 5.242018 5.459855 3.395918 7.099949 7.789702 8.438787 3.870790 2.150504 8.980930 9.296691 3.412265 1.081655 4.996190 2.155959 4.781111 7.814066 8.906561 2.483978 10.332104 4.306080 0.000000 3.219126 5.920278 8.524320 5.229538 3.271089 3.698683 2.139965 3.253521 2.149983 5.113630 2.845987 4.482369 3.188840 4.767683 6.427774 5.884137 3.118431 3.992322 7.239107 7.037772 3.874589 4.606283 1.078488 4.534630 3.162085 6.947567 6.013000 4.521042 7.942325 4.340969 5.465069 0.000000 6.849834 6.755291 10.432975 7.385395 5.223014 5.083441 3.130147 2.094242 2.156059 7.063196 4.439175 6.560736 5.040936 6.401358 8.436153 7.319342 5.797181 4.598201 9.094131 8.631265 6.128002 4.988151 3.142685 5.739744 1.078575 9.074550 7.132904 4.360546 9.418479 6.933660 5.069707 4.172559 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;5;6;7;8;9;4;26;27;28;29;30;31;32;33/rA:33nCl0Cl0F0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8323,-1.4675,2.219;5.4371,-1.5153,-.6246;-6.0558,-1.8091,-.4633;-.9594,-2.1803,-.5977;-.318,-.0233,-.1872;-1.8813,1.7304,.1524;.3939,2.2081,.1902;.6907,3.0885,-.8151;2.1978,3.2396,.8688;-2.6687,-.548,-.2569;-.6837,1.2903,.0588;-1.2942,-1.0251,-.3641;1.0668,-.4041,-.2948;-2.9142,.8181,-.0096;-3.7315,-1.4487,-.4138;-4.2402,1.2748,.0809;1.7054,-1.0733,.7525;1.7789,-.0901,-1.4476;-5.0104,-.9548,-.3165;-5.2914,.3905,-.0727;3.0468,-1.4238,.6572;3.1232,-.4241,-1.5601;1.3128,2.3121,1.1774;3.7363,-1.087,-.5026;1.7751,3.6773,-.3546;-3.5502,-2.4981,-.6051;-4.4258,2.3243,.2707;1.2745,.424,-2.2555;-6.3212,.7188,-.0077;3.5387,-1.9382,1.4709;3.6772,-.1737,-2.4546;1.2775,1.7175,2.0765;2.2793,4.4495,-.9139; 0.3513724 0.1230031 0.1034204 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= 1063 RedAO= T EigKep= 1.84D-06 NBF= 1063 NBsUse= 1055 1.00D-06 EigRej= 9.62D-07 NBFU= 1055 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= 1174 1174 1174 1174 1174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1984.12860160677 -1984.21042958614 -0.081827979377 -1984.21035415878 0.000075427363 -1984.21091366102 -0.000559502239 -1984.21099472894 -0.000081067917 -1984.21100085903 -0.000006130099 -1984.21100250799 -0.000001648960 -1984.21100254868 -0.000000040684 -1984.21100255946 -0.000000010783 -1984.21100255937 0.000000000096 -1984.21100255974 -0.000000000371 -1984.21100256 11 1.977376061361e+03 -9.489947430857e+03 3.117394161369e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771900952 LenY= 3770428370 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. PT37362.400S Thu Jul 1 23:12:13 2021 -101.57223 -101.56619 -24.70515 -19.12522 -14.42398 -14.41006 -14.36100 -14.34248 -14.32718 -10.32404 -10.31224 -10.27632 -10.26355 -10.25872 -10.25797 -10.24998 -10.23973 -10.23548 -10.21454 -10.20731 -10.20506 -10.20086 -10.20084 -10.20066 -10.19740 -9.48708 -9.48090 -7.25104 -7.24477 -7.24231 -7.24179 -7.23620 -7.23572 -1.24008 -1.10833 -1.08059 -1.02475 -0.95857 -0.92307 -0.91620 -0.88665 -0.88240 -0.86056 -0.84355 -0.79725 -0.77675 -0.77067 -0.75627 -0.70966 -0.68888 -0.65256 -0.64792 -0.63376 -0.63156 -0.62662 -0.59140 -0.58690 -0.57467 -0.54606 -0.52464 -0.51943 -0.50928 -0.49646 -0.48798 -0.48660 -0.48308 -0.46952 -0.46888 -0.46148 -0.45547 -0.45458 -0.44146 -0.43214 -0.42829 -0.42209 -0.41048 -0.40803 -0.39808 -0.38270 -0.38017 -0.37763 -0.35811 -0.34237 -0.33780 -0.32917 -0.32552 -0.31755 -0.31625 -0.30707 -0.30481 -0.29526 -0.28664 -0.27783 -0.26580 -0.25294 -0.07461 -0.06748 -0.04751 -0.04468 -0.02457 -0.01725 -0.00638 0.00038 0.00824 0.01454 0.01757 0.02146 0.02483 0.02901 0.02987 0.03762 0.04052 0.04338 0.04569 0.04845 0.05020 0.05376 0.06312 0.06633 0.06796 0.07202 0.07229 0.07966 0.08098 0.08851 0.08993 0.09356 0.09947 0.10364 0.10584 0.11038 0.11235 0.11471 0.11721 0.12132 0.12179 0.12895 0.13105 0.13533 0.13717 0.13873 0.14157 0.14253 0.15251 0.15381 0.15430 0.15993 0.16120 0.16416 0.16449 0.16801 0.16977 0.17169 0.17509 0.17711 0.17978 0.18105 0.18821 0.19183 0.19324 0.19578 0.19697 0.19971 0.20117 0.20481 0.20844 0.21249 0.21450 0.21516 0.21674 0.21985 0.22460 0.22587 0.22763 0.22870 0.23159 0.23655 0.23737 0.23964 0.24110 0.24587 0.24724 0.25115 0.25471 0.25809 0.25988 0.26367 0.26524 0.26768 0.27141 0.27412 0.27755 0.28073 0.28330 0.28462 0.29143 0.29379 0.29608 0.29777 0.30051 0.30424 0.30825 0.31188 0.31276 0.31555 0.31705 0.32314 0.32892 0.33172 0.33226 0.33773 0.33990 0.34284 0.34879 0.35300 0.35527 0.35665 0.36166 0.36474 0.36631 0.37095 0.37207 0.37665 0.38285 0.38474 0.38647 0.39049 0.39324 0.39943 0.40144 0.40495 0.40974 0.41369 0.41521 0.41819 0.42101 0.43153 0.43460 0.44001 0.44329 0.44579 0.44864 0.45350 0.45517 0.45986 0.46408 0.47038 0.47548 0.47674 0.48006 0.48575 0.49297 0.49534 0.49672 0.50280 0.50647 0.51013 0.51300 0.51562 0.51786 0.52215 0.52768 0.53363 0.53544 0.54123 0.54544 0.54847 0.55022 0.55250 0.55743 0.56235 0.56394 0.56709 0.57399 0.57857 0.57994 0.58066 0.58535 0.58763 0.59367 0.59703 0.59860 0.60093 0.60457 0.60785 0.61447 0.61624 0.62288 0.62555 0.62801 0.63280 0.64140 0.64524 0.64855 0.65133 0.65556 0.66067 0.66193 0.66667 0.66883 0.67172 0.67651 0.68243 0.68878 0.69350 0.69938 0.70209 0.70970 0.71753 0.71789 0.72002 0.72302 0.72873 0.73411 0.73595 0.74304 0.74686 0.74830 0.75515 0.76227 0.76648 0.76687 0.77357 0.77507 0.78130 0.78398 0.78769 0.79103 0.80055 0.80289 0.80562 0.81466 0.81958 0.82778 0.83003 0.83422 0.83598 0.83996 0.85655 0.85904 0.86491 0.87047 0.87534 0.87772 0.88745 0.89074 0.89515 0.90455 0.90639 0.91428 0.92123 0.92814 0.93518 0.94301 0.94790 0.95213 0.95931 0.96382 0.96927 0.97431 0.98740 0.99619 0.99766 1.00602 1.01008 1.01915 1.02144 1.03054 1.03531 1.04146 1.04590 1.05309 1.05704 1.06036 1.06420 1.07014 1.07820 1.08045 1.08592 1.08797 1.09802 1.10235 1.10433 1.10860 1.11304 1.11815 1.12615 1.12869 1.13099 1.13697 1.14320 1.14552 1.15185 1.15748 1.16217 1.16402 1.16682 1.17995 1.18211 1.18513 1.19478 1.19858 1.19939 1.20430 1.21121 1.21285 1.21664 1.21716 1.22351 1.22692 1.22873 1.23788 1.23988 1.24346 1.24985 1.25581 1.25995 1.26738 1.26919 1.27241 1.27813 1.28217 1.28766 1.29458 1.29557 1.29848 1.30673 1.31439 1.31811 1.32280 1.32558 1.33226 1.33583 1.33993 1.34529 1.34925 1.35214 1.35860 1.36349 1.36811 1.37396 1.37903 1.38332 1.38851 1.39080 1.39660 1.40461 1.40576 1.41280 1.41993 1.42650 1.43327 1.43732 1.44406 1.44564 1.45492 1.46385 1.46715 1.47089 1.47499 1.47788 1.48778 1.49749 1.50129 1.50645 1.50881 1.51467 1.52207 1.53215 1.53557 1.53797 1.54625 1.55143 1.55763 1.56440 1.57593 1.58504 1.58718 1.59812 1.60183 1.61899 1.62147 1.62477 1.63573 1.63783 1.64120 1.64567 1.65722 1.66922 1.67266 1.68448 1.69365 1.69793 1.70556 1.71834 1.71993 1.72415 1.73682 1.74800 1.75317 1.76929 1.77866 1.78582 1.79238 1.80250 1.81826 1.82112 1.82979 1.83213 1.85028 1.85793 1.86189 1.87262 1.87624 1.89057 1.89785 1.91962 1.92632 1.93283 1.94117 1.94539 1.94862 1.95871 1.96718 1.97579 1.98188 1.98841 1.99599 2.00951 2.01194 2.02041 2.02647 2.03068 2.03833 2.04304 2.05557 2.06651 2.07106 2.07471 2.08156 2.09191 2.09716 2.10587 2.11298 2.12525 2.13406 2.14005 2.14876 2.15263 2.17023 2.17572 2.17752 2.18501 2.19489 2.19712 2.20995 2.21666 2.22481 2.23860 2.24336 2.25080 2.25399 2.26301 2.28036 2.28960 2.30714 2.31051 2.31827 2.32475 2.32949 2.34105 2.34443 2.35949 2.36869 2.37656 2.37820 2.39115 2.40035 2.40629 2.41348 2.42179 2.42747 2.42978 2.44894 2.46672 2.47756 2.48233 2.50193 2.51102 2.52249 2.53250 2.53428 2.54514 2.57182 2.57991 2.58720 2.59963 2.61309 2.63520 2.64182 2.64856 2.64910 2.67036 2.67754 2.69796 2.69974 2.71210 2.72458 2.73862 2.74635 2.75979 2.76360 2.76959 2.77531 2.78227 2.78481 2.79904 2.80451 2.81039 2.82130 2.82438 2.82942 2.83768 2.84216 2.85205 2.85778 2.86590 2.87055 2.87724 2.87926 2.88970 2.89684 2.90283 2.90365 2.91374 2.91987 2.92563 2.94151 2.94766 2.94992 2.95476 2.96038 2.97090 2.97168 2.98794 3.00231 3.00557 3.01165 3.02459 3.02897 3.03374 3.03889 3.04497 3.06818 3.08350 3.08660 3.09782 3.11461 3.12701 3.13565 3.14369 3.15023 3.15481 3.15750 3.16577 3.18287 3.20005 3.20885 3.20984 3.22144 3.22917 3.23368 3.24629 3.25283 3.26063 3.26395 3.26931 3.28238 3.28945 3.29370 3.30775 3.31132 3.31994 3.32455 3.33763 3.34087 3.34412 3.35243 3.36718 3.37423 3.38575 3.39272 3.39863 3.40833 3.41685 3.41790 3.43240 3.43700 3.44129 3.44357 3.44738 3.46034 3.46984 3.47504 3.49362 3.50597 3.51227 3.53168 3.53750 3.56572 3.56680 3.57484 3.58166 3.59077 3.59828 3.60886 3.61491 3.62198 3.63413 3.64297 3.64544 3.66041 3.67176 3.67985 3.68248 3.69519 3.70988 3.71415 3.72277 3.74161 3.74741 3.75881 3.76395 3.78130 3.78336 3.80670 3.81612 3.82425 3.84212 3.85184 3.86592 3.87359 3.88257 3.89108 3.89698 3.90429 3.91251 3.94080 3.94884 3.97529 3.98077 4.00159 4.01470 4.02916 4.05515 4.06409 4.08556 4.08803 4.09640 4.11225 4.11466 4.13652 4.14921 4.15456 4.16610 4.17256 4.19531 4.19781 4.20875 4.22790 4.23755 4.24979 4.25567 4.25863 4.27196 4.27901 4.28433 4.29592 4.30027 4.30769 4.31737 4.32286 4.33457 4.33978 4.34049 4.35685 4.36335 4.37021 4.38248 4.38422 4.38940 4.40564 4.40984 4.41862 4.45273 4.45866 4.47211 4.47450 4.48640 4.49476 4.50323 4.50718 4.52424 4.53452 4.54738 4.56734 4.58382 4.59675 4.60485 4.61247 4.63914 4.64943 4.65495 4.67746 4.68391 4.69764 4.70944 4.71517 4.71770 4.74947 4.75554 4.75821 4.78895 4.80125 4.82832 4.84578 4.84920 4.87107 4.89172 4.90494 4.92469 4.95090 4.95670 4.96546 4.98613 4.98929 5.02401 5.03595 5.07808 5.10495 5.11050 5.12774 5.12860 5.14997 5.16128 5.18854 5.20831 5.21824 5.22901 5.24546 5.25900 5.26103 5.26614 5.28134 5.28943 5.30357 5.32889 5.33754 5.38356 5.41228 5.41673 5.44436 5.47489 5.50655 5.52582 5.54670 5.56154 5.58432 5.59609 5.69791 5.73197 5.80475 5.82071 5.82403 5.83641 5.85588 5.86763 5.92608 5.94568 5.99979 6.04609 6.05841 6.06590 6.08163 6.11501 6.15427 6.20687 6.22704 6.29742 6.30716 6.43729 6.47567 6.52045 6.54744 6.61916 6.64380 6.64639 6.72394 6.74289 6.74648 6.82208 6.86013 6.89419 6.91058 6.99325 7.08937 7.09406 7.10926 7.12293 7.14190 7.14988 7.17192 7.18021 7.19865 7.21663 7.23148 7.25580 7.25922 7.28138 7.28816 7.29311 7.30406 7.32606 7.33682 7.34066 7.34942 7.36698 7.37785 7.39336 7.39757 7.41241 7.41882 7.42142 7.42836 7.45347 7.46046 7.46734 7.48583 7.51235 7.53630 7.56079 7.57866 7.59331 7.59518 7.60441 7.61161 7.62214 7.66685 7.67636 7.70226 7.70881 7.71530 7.74656 7.83166 7.83750 7.84880 7.87736 7.89542 7.93159 7.94279 7.95032 7.95508 7.98145 7.98954 8.01277 8.01733 8.04240 8.07130 8.10663 8.12293 8.14431 8.21861 8.23200 8.25631 8.27045 8.32399 8.34661 8.39312 8.40413 8.41246 8.46214 8.53893 8.58223 8.74371 8.88670 9.35234 9.37716 10.02985 10.12586 10.18887 10.37825 10.43443 10.46948 10.50207 10.52291 10.54564 10.56200 10.57976 10.60950 10.67848 10.69789 10.73999 10.77719 10.85873 10.90187 10.96806 11.08690 11.14142 11.20406 11.31015 11.46530 11.53159 11.65977 12.27192 14.41469 14.48425 14.66795 14.85137 15.09235 19.32062 19.33903 19.37503 19.47194 19.73512 23.99336 24.14429 24.92378 24.94017 24.95279 24.98521 25.01096 25.12822 25.14652 25.20593 25.35164 25.39048 25.39630 25.44190 25.78415 25.79616 26.03806 26.27550 26.85782 27.25981 28.18662 28.60636 36.13098 36.19652 36.22619 36.32723 36.42657 50.45998 67.01885 216.03962 216.15203 1-A. Mulliken charges: 1 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 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H -0.770873 -0.423698 -0.554453 -0.896739 -0.368339 -1.173030 -0.160039 -0.689422 -0.946640 0.729147 1.529090 0.583698 0.698786 0.257437 -0.426174 0.054213 0.522452 -0.107287 0.245212 -0.192784 -0.563596 -0.549827 0.438673 0.719471 0.513057 0.188056 0.163837 0.188992 0.176598 0.178049 0.177578 0.252066 0.206487 -0.00000 -1.2298 1.7738 0.0222 2.1585 -149.9447 -173.7171 -149.5561 -11.1463 -6.7744 -5.9724 7.7946 -15.9778 8.1832 -11.1463 -6.7744 -5.9724 -106.9322 -18.0790 -0.8996 -1.8320 45.2339 -2.8633 14.7186 -10.8582 -3.7510 -25.3661 -9066.9157 -2946.7723 -907.1585 -414.2092 -89.9504 51.2489 -111.5424 -21.9613 -8.6560 -2052.2826 -1652.7392 -674.5129 -102.9590 -69.6426 12.2849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 PAULAPLA 2021-07-01T00:00:00.000 0 Single Point fluquinconazole CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1984.2110026 RMSD=8.692e-09 Dipole=0.5052126,0.6467256,0.2183525 Quadrupole=6.3485597,-13.2708658,6.9223061,8.8771222,-2.1017232,-2.0551093 PG=C01 [X(C16H8Cl2F1N5O1)] 0 -0.8589938506 -0.5964226875 -2.5494117584 0 -5.4799792608 -1.4302257972 0.1420959041 0 5.9990618734 -2.0127431591 -0.1582013508 0 0.892966817 -2.2485660102 -0.1300782209 0 0.3209979853 -0.0572202659 0.1920634653 0 1.9397264261 1.661293222 0.4391003139 0 -0.319423758 2.1955364347 0.5701853882 0 -0.5948529016 2.7065747192 1.8098821921 0 -2.086478853 3.4481928041 0.2753248601 0 2.6538343258 -0.6487606085 0.0754352084 0 0.7285380563 1.2523360324 0.3885999684 0 1.2646223036 -1.0916108439 0.0264265724 0 -1.0756027856 -0.4090002813 0.1751051273 0 2.9429471731 0.7145937255 0.2884620563 0 3.6873451653 -1.5838369196 -0.0763700155 0 4.2829339187 1.1341425586 0.3466975295 0 -1.7282967595 -0.6776748353 -1.0307845334 0 -1.784508875 -0.4682210109 1.3703694061 0 4.9814953741 -1.1253367581 -0.0121967122 0 5.3053788234 0.2160885318 0.1972902235 0 -3.0803517882 -0.9980838987 -1.0495955824 0 -3.1390905325 -0.7785636572 1.3731292897 0 -1.2287006001 2.6459907299 -0.3242632934 0 -3.7661124191 -1.0387474836 0.1595472758 0 -1.6577808299 3.4473574761 1.5726750454 0 3.4726338148 -2.6317058222 -0.2388257417 0 4.5019856696 2.1815909008 0.5105849655 0 -1.2692562861 -0.2632964491 2.2998805324 0 6.3451621888 0.5153117882 0.2388224263 0 -3.5831190346 -1.2017629061 -1.9847588926 0 -3.690485401 -0.8180825999 2.3028497412 0 -1.2064058057 2.3781454429 -1.3687235728 0 -2.1412205382 4.0088032903 2.3565049419