Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Fenamiphos CONF189 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 81 81 566 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H22NO3PS)] C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 281.1827609999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.821,-.9451,.0571;1.9652,.9289,.4656;.7147,1.0527,-.5624;3.0542,1.2999,-.639;1.884,1.8216,1.6493;2.1709,-.6358,.8758;2.3214,-1.7571,-.0523;1.1525,-2.7203,.0827;3.6535,-2.4517,.1825;-.5507,.5684,-.3205;-2.6124,-.2023,-1.3238;-1.3093,.2578,-1.4408;4.3987,1.623,-.226;-1.0865,.4106,.9456;-3.1591,-.3649,-.0392;-2.3872,-.061,1.0752;-3.4103,-.5201,-2.5505;4.5892,3.117,-.144;-5.143,-.9948,1.8269;2.3192,-1.3507,-1.066;2.0035,-.8816,1.8426;.2041,-2.2332,-.1464;1.2711,-3.5631,-.5988;1.0934,-3.1191,1.0977;4.4855,-1.7591,.0496;3.787,-3.2777,-.5168;3.7078,-2.858,1.1947;-.8771,.3818,-2.4268;4.638,1.145,.7269;5.0522,1.1856,-.9794;-.5319,.6592,1.8405;-2.7843,-.1774,2.0737;-2.8292,-.3405,-3.4533;-3.7302,-1.5644,-2.5644;-4.3139,.0905,-2.6105;5.6268,3.3349,.1098;4.3708,3.5984,-1.0973;3.9566,3.5614,.6239;-5.066,-.01,2.2845;-4.49,-1.6965,2.3432;-6.1695,-1.342,1.9344; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490575/Gau-1237541.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490575/" chk=opt-b3lyp-pople.chk #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 Fenamiphos CONF189 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7629 1.7995 1.6235 1.5949 1.4847 1.6307 1.3763 1.4432 1.4633 1.0115 1.5206 1.5206 1.0921 1.0905 1.0903 1.0922 1.0907 1.0904 1.0921 1.3882 1.3839 1.3869 1.4055 1.4974 1.0836 1.5083 1.0926 1.089 1.3896 1.0818 1.3893 1.0809 1.0886 1.0924 1.0922 1.0902 1.09 1.0897 1.0887 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.3858 93.9946 114.6366 109.247 116.719 108.1365 112.534 124.75 119.3437 126.0641 116.9195 115.9166 110.4892 110.0103 107.6618 111.7375 108.456 108.3609 111.5249 110.5197 110.8178 107.9748 108.1355 107.7302 111.0627 110.7487 110.8894 108.0347 108.133 107.8468 116.0585 123.8452 120.0828 118.75 120.1284 121.1214 121.3042 119.3891 119.306 110.7891 110.831 105.7337 110.9937 111.0839 107.2324 119.1079 122.1467 118.7363 117.0468 123.5005 119.4515 121.2991 117.8111 120.8882 111.0991 111.6789 111.545 107.6682 107.6867 106.9414 109.3171 111.3854 111.6544 107.8194 107.8735 108.6541 112.0695 112.1392 105.9346 109.9535 108.2773 108.2476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 -179.2823 0.3242 61.6287 -62.6005 179.5133 164.9812 -73.1569 54.1941 167.0838 46.8864 -81.164 53.119 -114.3446 -47.9513 144.5851 -178.3524 14.184 -154.185 27.1543 -97.403 26.271 142.1515 -115.5957 120.5662 2.676 51.9781 -71.86 170.2498 60.6655 -179.2135 -59.8608 -176.4977 -56.3767 62.976 -57.1197 63.0013 -177.646 -58.825 -178.8691 61.4367 178.0658 58.0217 -61.6724 58.6317 -61.4124 178.8935 -178.1572 1.5256 0.5574 -179.7598 178.6311 -0.2609 0.0215 -178.8706 -0.6156 179.7014 179.5561 -0.1269 179.7278 0.1047 -0.4457 179.9311 0.1028 120.3318 -120.0593 -179.7213 -59.4923 60.1166 -176.5704 -57.5239 64.1488 59.8491 178.8957 -59.4317 -59.3618 59.6847 -178.6426 -0.5331 179.9243 178.397 -1.1455 -179.1283 0.4002 0.4692 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 585 A 566 A 888 585 1826.2725029909 41 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= 566 RedAO= T EigKep= 1.24D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.22D-07 NBFU= 565 Berny optimization. local minimum Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00208 0.00428 0.00496 0.00611 0.00657 0.00774 0.00794 0.00979 0.01453 0.01552 0.01676 0.01989 0.02078 0.02190 0.02262 0.02269 0.02316 0.02332 0.02372 0.02557 0.03378 0.04195 0.05010 0.05170 0.05549 0.05624 0.05682 0.05721 0.05726 0.05777 0.05945 0.06302 0.07233 0.07247 0.09609 0.10444 0.10539 0.11596 0.12500 0.13862 0.14966 0.15315 0.15833 0.15939 0.15987 0.15996 0.15998 0.16001 0.16006 0.16008 0.16010 0.16017 0.16033 0.16040 0.16067 0.16090 0.16155 0.16281 0.16424 0.17197 0.17666 0.18657 0.19842 0.21718 0.22364 0.22572 0.22893 0.23488 0.24306 0.24642 0.24801 0.25042 0.25456 0.26729 0.28597 0.30174 0.30727 0.31415 0.32797 0.33841 0.34316 0.34544 0.34564 0.34579 0.34603 0.34685 0.34759 0.34768 0.34782 0.34809 0.34831 0.34855 0.34913 0.34935 0.34960 0.34988 0.35094 0.35527 0.35563 0.35759 0.35812 0.36773 0.38426 0.39410 0.43407 0.44982 0.45741 0.46799 0.47149 0.47750 0.48001 0.48458 0.50570 0.52764 0.55273 0.81138 -1.37878514e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.37985 3.44397 3.08654 3.02953 2.82673 3.08918 2.65246 2.77607 2.80155 1.91304 2.88618 2.88762 2.06563 2.06341 2.06524 2.06969 2.06488 2.06698 2.06828 2.62457 2.61844 2.63478 2.67350 2.84546 2.04770 2.85875 2.06371 2.05911 2.63526 2.04679 2.64348 2.04281 2.06140 2.06972 2.06943 2.06716 2.06495 2.06397 2.06080 2.06089 2.06159 1.80693 1.66324 1.98759 1.91509 2.02317 1.89179 1.96058 2.13429 2.09579 2.18749 2.02797 2.03361 1.91174 1.92709 1.86796 1.96147 1.89749 1.89542 1.93960 1.92290 1.92377 1.89490 1.89538 1.88611 1.93210 1.92582 1.92762 1.89347 1.89326 1.89050 2.04605 2.12313 2.11397 2.06717 2.09248 2.12340 2.10910 2.07766 2.09622 1.92291 1.91025 1.82879 1.95204 1.95294 1.89251 2.07361 2.10630 2.10322 2.04793 2.14293 2.09232 2.11001 2.06211 2.11107 1.93437 1.94125 1.94419 1.88599 1.88665 1.86869 1.90627 1.93171 1.93700 1.89207 1.89398 1.90189 1.94318 1.94406 1.83717 1.92860 1.90399 1.90402 -3.14021 0.00452 1.08338 -1.07790 -3.13910 2.53700 -1.62723 0.58735 3.00819 0.91715 -1.30569 0.90184 -1.95121 -0.89340 2.53674 3.13154 0.27849 -2.11354 1.03779 -1.76029 0.39304 2.41942 -2.22757 1.88657 -0.17340 0.62464 -1.54440 2.67881 1.01423 3.11526 -1.08797 -3.12011 -1.01909 1.06087 -1.02139 1.07964 -3.12359 -1.01725 -3.11354 1.07995 3.12573 1.02944 -1.06026 1.02580 -1.07049 3.12300 3.13723 0.01729 -0.01405 -3.13399 -3.13270 -0.00207 0.01901 -3.13355 -0.00240 3.11731 -3.12645 -0.00674 -3.12516 0.01339 -0.00144 3.13712 -0.01765 2.08092 -2.11900 -3.14112 -1.04256 1.04071 -3.08378 -1.00200 1.11201 1.07063 -3.13077 -1.01676 -1.05669 1.02509 3.13910 -0.00774 3.13263 -3.13839 0.00198 3.12996 -0.01037 -0.00842 3.13443 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00010 -0.00007 -0.00001 0.00001 0.00001 -0.00009 0.00003 0.00000 -0.00007 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00009 -0.00003 -0.00001 0.00008 -0.00008 -0.00002 0.00005 -0.00007 0.00008 -0.00023 0.00001 -0.00007 0.00007 -0.00005 0.00005 -0.00003 0.00005 -0.00009 0.00011 -0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00004 0.00006 -0.00006 -0.00000 0.00001 0.00001 0.00007 -0.00008 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00000 -0.00002 0.00036 0.00032 0.00032 0.00064 0.00053 0.00066 -0.00007 -0.00001 0.00000 -0.00091 0.00031 -0.00090 0.00032 -0.00082 0.00041 -0.00079 -0.00075 -0.00054 -0.00061 -0.00055 0.00050 0.00052 0.00062 -0.00072 -0.00069 -0.00059 0.00030 0.00030 0.00025 0.00026 0.00027 0.00021 0.00017 0.00017 0.00012 0.00039 0.00041 0.00037 0.00036 0.00038 0.00034 0.00037 0.00039 0.00035 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 0.00009 0.00003 0.00013 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00010 0.00008 0.00011 0.00010 0.00008 0.00011 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00014 -0.00014 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 0.00005 -0.00001 0.00004 0.00012 -0.00014 -0.00005 0.00005 0.00000 0.00006 -0.00012 -0.00009 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00010 -0.00003 -0.00005 0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00002 -0.00009 -0.00005 -0.00022 -0.00021 -0.00020 -0.00024 -0.00008 -0.00012 -0.00022 -0.00029 -0.00019 -0.00005 0.00059 -0.00006 0.00058 -0.00006 0.00057 0.00019 0.00019 0.00075 0.00084 0.00076 0.00010 0.00011 0.00010 -0.00054 -0.00053 -0.00053 -0.00008 -0.00009 -0.00008 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00014 -0.00015 -0.00015 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00004 -0.00001 -0.00005 0.00002 -0.00003 0.00002 -0.00004 0.00004 -0.00000 0.00004 0.00000 0.00008 0.00010 0.00008 0.00008 0.00010 0.00008 0.00012 0.00010 0.00012 0.00007 0.00004 0.00007 0.00011 0.00009 0.00011 0.00003 0.00001 0.00007 0.00005 -0.00006 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00007 -0.00004 -0.00002 0.00006 -0.00001 -0.00009 0.00008 0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00013 0.00004 -0.00017 0.00001 -0.00002 0.00009 -0.00017 -0.00011 -0.00016 0.00007 -0.00009 0.00008 -0.00001 0.00004 -0.00008 0.00010 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00005 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00006 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00009 -0.00007 0.00013 0.00011 0.00012 0.00040 0.00044 0.00054 -0.00029 -0.00029 -0.00019 -0.00096 0.00090 -0.00096 0.00090 -0.00088 0.00098 -0.00060 -0.00056 0.00021 0.00023 0.00021 0.00060 0.00063 0.00073 -0.00125 -0.00123 -0.00113 0.00022 0.00022 0.00017 0.00014 0.00014 0.00010 0.00006 0.00006 0.00001 0.00024 0.00026 0.00023 0.00023 0.00024 0.00021 0.00024 0.00026 0.00022 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00005 0.00002 0.00009 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00018 0.00018 0.00019 0.00018 0.00018 0.00019 0.00004 0.00003 0.00005 0.00001 -0.00000 0.00002 0.00008 0.00007 0.00009 -0.00000 -0.00003 -0.00007 -0.00009 -0.00003 -0.00001 -0.00001 0.00001 3.37982 3.44398 3.08660 3.02949 2.82671 3.08923 2.65245 2.77598 2.80163 1.91305 2.88611 2.88764 2.06561 2.06340 2.06524 2.06969 2.06489 2.06697 2.06828 2.62458 2.61844 2.63478 2.67350 2.84545 2.04770 2.85876 2.06372 2.05911 2.63527 2.04679 2.64345 2.04281 2.06140 2.06972 2.06943 2.06716 2.06495 2.06397 2.06079 2.06088 2.06159 1.80693 1.66325 1.98757 1.91522 2.02321 1.89162 1.96059 2.13427 2.09588 2.18732 2.02785 2.03345 1.91181 1.92700 1.86804 1.96146 1.89752 1.89534 1.93970 1.92288 1.92378 1.89486 1.89535 1.88608 1.93207 1.92584 1.92765 1.89346 1.89325 1.89050 2.04604 2.12315 2.11395 2.06716 2.09247 2.12341 2.10912 2.07767 2.09620 1.92297 1.91026 1.82881 1.95202 1.95291 1.89249 2.07362 2.10635 2.10316 2.04793 2.14293 2.09232 2.11001 2.06209 2.11108 1.93438 1.94128 1.94419 1.88598 1.88664 1.86868 1.90628 1.93172 1.93702 1.89205 1.89396 1.90188 1.94317 1.94406 1.83716 1.92863 1.90399 1.90402 -3.14029 0.00445 1.08352 -1.07779 -3.13898 2.53740 -1.62679 0.58789 3.00789 0.91685 -1.30588 0.90088 -1.95031 -0.89436 2.53764 3.13066 0.27947 -2.11414 1.03723 -1.76008 0.39327 2.41963 -2.22697 1.88720 -0.17267 0.62339 -1.54563 2.67768 1.01445 3.11548 -1.08780 -3.11997 -1.01894 1.06097 -1.02133 1.07970 -3.12357 -1.01701 -3.11328 1.08017 3.12595 1.02968 -1.06005 1.02604 -1.07023 3.12323 3.13724 0.01730 -0.01408 -3.13402 -3.13272 -0.00202 0.01903 -3.13346 -0.00239 3.11732 -3.12644 -0.00673 -3.12514 0.01340 -0.00141 3.13712 -0.01747 2.08110 -2.11881 -3.14094 -1.04238 1.04090 -3.08374 -1.00196 1.11206 1.07064 -3.13077 -1.01674 -1.05661 1.02516 3.13919 -0.00774 3.13260 -3.13846 0.00189 3.12993 -0.01038 -0.00843 3.13445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001791 0.000475 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.590367e-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 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7885 1.8225 1.6333 1.6032 1.4958 1.6347 1.4036 1.469 1.4825 1.0123 1.5273 1.5281 1.0931 1.0919 1.0929 1.0952 1.0927 1.0938 1.0945 1.3889 1.3856 1.3943 1.4148 1.5058 1.0836 1.5128 1.0921 1.0896 1.3945 1.0831 1.3989 1.081 1.0908 1.0953 1.0951 1.0939 1.0927 1.0922 1.0905 1.0906 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5292 95.2964 113.8806 109.7266 115.9193 108.3913 112.3329 122.2856 120.0801 125.3339 116.1939 116.5173 109.5346 110.4141 107.0264 112.3839 108.718 108.5994 111.1311 110.1739 110.2236 108.5698 108.597 108.0662 110.7012 110.3414 110.4445 108.4881 108.4761 108.3179 117.2299 121.6461 121.1216 118.44 119.8904 121.6617 120.8427 119.0411 120.1045 110.1748 109.4495 104.782 111.8438 111.8955 108.4329 118.8093 120.6821 120.5056 117.3378 122.7808 119.8812 120.8946 118.1503 120.9551 110.8314 111.2257 111.3939 108.0595 108.0971 107.0681 109.2214 110.6786 110.9818 108.4074 108.5168 108.9702 111.336 111.3867 105.262 110.5007 109.0906 109.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 -179.9206 0.2589 62.0733 -61.7591 -179.8571 145.3592 -93.2334 33.6526 172.3565 52.5487 -74.8105 51.6714 -111.7959 -51.1882 145.3446 179.4237 15.9564 -121.097 59.4612 -100.857 22.5194 138.6226 -127.6305 108.0925 -9.9351 35.7892 -88.4879 153.4845 58.1112 178.4913 -62.3361 -178.7694 -58.3893 60.7834 -58.5211 61.859 -178.9684 -58.2842 -178.3926 61.8765 179.091 58.9826 -60.7483 58.7741 -61.3343 178.9348 179.7501 0.9906 -0.805 -179.5644 -179.4907 -0.1188 1.089 -179.5391 -0.1376 178.6088 -179.1326 -0.3863 -179.0587 0.7673 -0.0824 179.7436 -1.0111 119.2277 -121.4099 -179.9729 -59.7341 59.6283 -176.6876 -57.4101 63.7134 61.3428 -179.3797 -58.2561 -60.544 58.7335 179.8571 -0.4433 179.4864 -179.8164 0.1134 179.3337 -0.5941 -0.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0428389675 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.821,-.9451,.0571;1.9652,.9289,.4656;.7147,1.0527,-.5624;3.0542,1.2999,-.639;1.884,1.8216,1.6492;2.1709,-.6358,.8758;2.3214,-1.7571,-.0523;1.1525,-2.7203,.0827;3.6535,-2.4517,.1825;-.5507,.5684,-.3205;-2.6124,-.2023,-1.3238;-1.3093,.2578,-1.4408;4.3988,1.623,-.226;-1.0865,.4106,.9456;-3.1591,-.365,-.0392;-2.3872,-.061,1.0752;-3.4103,-.5201,-2.5505;4.5892,3.117,-.144;-5.143,-.9948,1.8269;2.3192,-1.3507,-1.066;2.0035,-.8816,1.8426;.2041,-2.2332,-.1464;1.2711,-3.5631,-.5988;1.0934,-3.1191,1.0977;4.4855,-1.7591,.0496;3.787,-3.2777,-.5168;3.7078,-2.858,1.1947;-.8771,.3818,-2.4268;4.638,1.145,.7269;5.0522,1.1856,-.9794;-.5319,.6592,1.8405;-2.7843,-.1774,2.0738;-2.8292,-.3405,-3.4533;-3.7302,-1.5644,-2.5644;-4.3139,.0905,-2.6105;5.6268,3.3349,.1098;4.3708,3.5984,-1.0973;3.9565,3.5614,.6239;-5.066,-.01,2.2845;-4.49,-1.6965,2.3432;-6.1695,-1.342,1.9344; 0.000000 7.052009 0.000000 5.917656 1.623531 0.000000 8.218453 1.594890 2.353783 0.000000 7.426086 1.484740 2.617252 2.622500 0.000000 7.046454 1.630654 2.653352 2.611861 2.592135 0.000000 7.189213 2.758593 3.276708 3.197873 3.986649 1.463335 0.000000 6.231760 3.758204 3.852759 4.505478 4.859838 2.451815 1.520619 0.000000 8.608305 3.789370 4.633859 3.886954 4.852144 2.444659 1.520587 2.517372 0.000000 4.546303 2.660324 1.376298 3.692087 3.373152 3.207505 3.705172 3.725428 5.200852 0.000000 2.708640 5.043357 3.636480 5.902147 5.757848 5.282606 5.326903 4.742668 6.825678 2.418928 0.000000 4.002852 3.847980 2.345203 4.557283 4.710779 4.275168 4.378285 4.153377 5.882659 1.388224 1.386859 0.000000 9.574917 2.623434 3.743109 1.443195 3.143239 3.358514 3.971231 5.431189 4.162371 5.061414 7.327527 5.993440 0.000000 4.071064 3.132406 2.435318 4.521876 3.363063 3.422096 4.160367 3.944709 5.589571 1.383852 2.802519 2.401690 5.738556 0.000000 1.762884 5.309144 4.158073 6.460361 5.750213 5.414746 5.654537 4.914524 7.128486 2.784619 1.405545 2.402939 7.817155 2.422165 0.000000 2.782340 4.504975 3.680184 5.865088 4.702884 4.598545 5.130200 4.537279 6.557670 2.391005 2.413684 2.755706 7.111847 1.389590 1.389276 0.000000 2.995030 6.331789 4.841612 6.982493 7.151968 6.549987 6.373606 5.709075 7.816470 3.786143 1.497433 2.500094 8.424767 4.299823 2.528540 3.795096 0.000000 10.251450 3.470536 4.409990 2.429613 3.494534 4.579479 5.376615 6.777629 5.656171 5.739733 8.016967 6.681966 1.508311 6.381649 8.495324 7.762472 9.111001 0.000000 1.799527 7.488635 6.649301 8.862265 7.572477 7.384181 7.734919 6.756681 9.066691 5.305103 4.118137 5.190784 10.105050 4.382533 2.795514 3.005215 4.731694 10.747380 0.000000 7.239379 2.769111 2.933399 2.783582 4.198268 2.074553 1.092105 2.134581 2.133328 3.531993 5.070100 3.986709 3.724656 4.329906 5.660212 5.329047 5.976689 5.095415 8.011233 0.000000 7.054477 2.274992 3.344652 3.467148 2.712677 1.011479 2.111459 2.683746 2.818498 3.647602 5.638594 4.801413 4.036013 3.467365 5.519098 4.532182 6.981304 5.159551 7.147379 2.963060 0.000000 5.191567 3.670820 3.351281 4.565998 4.742110 2.732183 2.172172 1.090508 3.471924 2.906681 3.666528 3.189186 5.698387 3.138153 3.848769 3.595254 4.666713 6.917607 5.832563 2.469434 3.003455 0.000000 6.663197 4.668314 4.649407 5.179748 5.867220 3.399013 2.159496 1.090325 2.742526 4.523884 5.186728 4.686859 6.067684 4.871790 5.492563 5.333928 5.914773 7.472622 7.322627 2.492267 3.699669 1.764049 0.000000 6.386664 4.188846 4.505993 5.136996 5.033861 2.716091 2.164642 1.092197 2.799535 4.279250 5.301371 4.860118 5.930050 4.151433 5.192488 4.633316 6.351980 7.256143 6.628481 3.051492 2.527794 1.767361 1.762671 0.000000 9.342015 3.708154 4.743408 3.446759 4.706091 2.702152 2.166512 3.468982 1.090659 5.560287 7.395229 6.314155 3.394393 6.046300 7.771171 7.153279 8.404687 4.881009 9.820894 2.470645 3.185123 4.312004 3.742619 3.801907 0.000000 8.936887 4.688273 5.309800 4.637500 5.857942 3.395691 2.162414 2.758721 1.090426 5.800527 7.145716 6.271011 4.947288 6.284392 7.547211 7.141615 7.971276 6.455584 9.510451 2.483795 3.806435 3.750362 2.533340 3.144394 1.764923 0.000000 8.814362 4.231875 5.228717 4.590998 5.042871 2.720586 2.165401 2.790136 1.092053 5.671832 7.303383 6.467188 4.751292 5.807836 7.408875 6.707185 8.376061 6.186190 9.066788 3.051298 2.688949 3.803208 3.106628 2.629170 1.767339 1.763946 0.000000 4.846061 4.091898 2.541597 4.415222 5.129403 4.607936 4.521441 4.476605 5.946731 2.139565 2.137452 1.083592 5.849676 3.378981 3.386050 3.839270 2.691751 6.524760 6.179487 3.882025 5.302978 3.634215 4.849629 5.344321 6.282809 6.228511 6.680740 0.000000 9.710265 2.694228 4.130757 2.097151 2.982056 3.046302 3.794204 5.244452 3.768534 5.324611 7.654284 6.391881 1.092592 5.775568 7.978796 7.136459 8.848045 2.156289 10.072527 3.849649 3.506045 5.642168 5.937983 5.557376 2.985905 4.672396 4.136161 6.398778 0.000000 10.153514 3.418108 4.359544 2.030014 4.165496 3.880849 4.120201 5.620629 4.066426 5.675126 7.796812 6.445322 1.088958 6.479974 8.409115 7.817921 8.774449 2.154658 10.796786 3.729541 4.640168 5.990469 6.082049 6.206194 3.170321 4.662142 4.783724 6.156125 1.756284 0.000000 4.914332 2.863267 2.735430 4.406597 2.687804 3.148427 4.190721 4.165113 5.472130 2.162946 3.883724 3.395952 5.432354 1.081764 3.388860 2.132275 5.381092 6.016986 4.898792 4.540501 2.966834 3.585428 5.198933 4.179594 5.850562 6.301468 5.546357 4.290143 5.310691 6.277768 0.000000 2.967205 5.134950 4.550321 6.605258 5.096027 5.118522 5.751836 5.092092 7.084848 3.358233 3.402009 3.836330 7.754151 2.121533 2.154133 1.080914 4.678959 8.374950 2.508467 6.105800 4.844828 4.252772 5.920498 4.964182 7.710298 7.713936 7.078511 4.919818 7.658531 8.519976 2.414077 0.000000 4.081153 6.321037 4.780964 6.725015 7.275002 6.620424 6.332651 5.832770 7.726718 3.979012 2.144978 2.591956 8.155639 4.790798 3.430092 4.558607 1.088587 8.828265 5.801922 5.764246 7.189911 4.870256 5.945291 6.619679 8.233364 7.811860 8.406783 2.320829 8.685623 8.400367 5.856743 5.529666 0.000000 2.906120 6.916306 5.533050 7.611828 7.793578 6.893539 6.555137 5.673127 7.927951 4.437750 2.155003 3.231685 9.039260 4.817681 2.853318 4.160597 1.092355 9.848172 4.647969 6.235939 7.263856 4.666175 5.733407 6.252673 8.623766 7.977286 8.433738 3.456452 9.391521 9.338416 5.880205 4.932645 1.760701 0.000000 2.906122 7.042166 5.514271 7.722589 7.717293 7.398289 7.347448 6.710858 8.817216 4.431087 2.153259 3.228604 9.162146 4.812924 2.855243 4.161635 1.092230 9.721532 4.642788 6.961407 7.790028 5.646586 6.970535 7.300118 9.376926 9.019607 9.355219 3.454005 9.611790 9.569946 5.868406 4.934923 1.760809 1.755429 0.000000 11.290576 4.395752 5.457935 3.364556 4.320666 5.319434 6.072920 7.528980 6.114221 6.782306 9.080233 7.744823 2.133415 7.370114 9.534289 8.757170 10.178719 1.090208 11.733812 5.854713 5.823176 7.776548 8.188805 7.948711 5.220607 6.892314 6.573501 7.579961 2.480749 2.477116 6.934230 9.324143 9.884765 10.895353 10.804805 0.000000 10.318208 3.918662 4.487096 2.688269 4.109119 5.163483 5.828703 7.188629 6.225454 5.831428 7.953712 6.598594 2.159221 6.642154 8.574805 7.986350 8.922944 1.090047 10.961789 5.357629 5.858126 7.230039 7.819477 7.790071 5.480098 6.925252 6.883144 6.297210 3.068930 2.509997 6.426963 8.689540 8.538522 9.717736 9.487877 1.761842 0.000000 9.883084 3.304652 4.267407 2.742946 2.893753 4.568242 5.605156 6.900436 6.036919 5.492295 7.817288 6.550298 2.162285 5.955156 8.154056 7.319077 9.000303 1.089708 10.247339 5.446650 5.003996 6.946361 7.711405 7.283687 5.377485 6.935684 6.449511 6.540716 2.512774 3.068489 5.481694 7.843475 8.825847 9.773764 9.534643 1.762173 1.770744 0.000000 2.428105 7.323028 6.530690 8.729223 7.215298 7.399193 7.942650 7.131842 9.295680 5.244839 4.367728 5.297399 9.927245 4.219636 3.026844 2.939501 5.135986 10.435387 1.088673 8.219747 7.136666 6.214942 7.816440 7.000916 9.964131 9.843769 9.288534 6.316302 9.895778 10.698557 4.604654 2.297463 6.167236 5.264225 4.953427 11.412805 10.654097 9.844710 0.000000 2.429022 7.217126 6.564201 8.647879 7.313419 6.902559 7.220558 6.164063 8.459047 5.267131 4.382308 5.315492 9.830012 4.239852 3.036427 2.950287 5.147540 10.572910 1.088685 7.622797 6.563517 5.340450 6.732745 5.894843 9.264075 8.898750 8.358896 6.334347 9.695659 10.507059 4.633403 2.299884 6.180287 4.967755 5.269027 11.517430 10.880539 10.096791 1.783080 0.000000 2.345208 8.572430 7.704531 9.933648 8.657259 8.436867 8.730030 7.677220 10.039493 6.348599 4.956570 6.129646 11.186850 5.466752 3.729873 4.084672 5.329389 11.830064 1.088922 9.003329 8.186421 6.763594 8.167780 7.523781 10.828387 10.434845 10.020224 7.071042 11.155436 11.866080 5.982967 3.582588 6.417741 5.122307 5.113769 12.820043 12.028963 11.326826 1.764803 1.764483 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9299,-.0512,-.0962;2.1002,-.4955,-.4291;.885,-.9368,.5529;3.2248,-.7148,.6803;2.2188,-1.3038,-1.6689;1.9921,1.1029,-.7332;1.8992,2.166,.2681;.5621,2.8824,.1612;3.0671,3.1277,.1159;-.4482,-.7005,.3062;-2.638,-.4284,1.2972;-1.2708,-.625,1.4219;4.613,-.7332,.2861;-.9857,-.5677,-.9621;-3.1868,-.2918,.0105;-2.3527,-.3586,-1.0985;-3.5021,-.361,2.5183;5.1022,-2.1497,.1149;-5.2285,.053,-1.8677;1.9637,1.6996,1.2535;1.7932,1.3752,-1.6869;-.2718,2.2007,.3318;.4979,3.6836,.8979;.4392,3.3292,-.8278;4.0196,2.6084,.2282;3.0206,3.9143,.8697;3.0536,3.6043,-.8665;-.8375,-.7266,2.4099;4.7653,-.1534,-.6274;5.1533,-.2259,1.084;-.3788,-.6388,-1.8548;-2.7499,-.2566,-2.0986;-2.9105,-.4814,3.4242;-4.0264,.5947,2.5893;-4.2648,-1.1429,2.5137;6.1662,-2.1375,-.1225;4.9711,-2.7287,1.0291;4.584,-2.6587,-.6974;-4.9474,-.863,-2.3845;-4.7227,.9047,-2.3196;-6.3021,.194,-1.9822; 0.5945854 0.1496589 0.1414089 -88.85162 -77.19499 -19.17025 -19.15814 -19.09891 -14.32152 -10.24240 -10.22803 -10.20980 -10.20445 -10.19002 -10.18763 -10.17855 -10.17665 -10.17389 -10.16117 -10.15596 -10.15120 -10.15116 -7.93836 -6.67626 -5.90227 -5.89808 -5.89251 -4.83888 -4.83838 -4.83645 -1.10803 -1.05819 -0.99269 -0.91805 -0.87845 -0.80894 -0.78249 -0.77596 -0.76291 -0.74264 -0.69504 -0.68554 -0.67549 -0.64539 -0.61899 -0.60287 -0.59866 -0.57735 -0.54289 -0.52679 -0.50345 -0.48725 -0.48187 -0.47345 -0.45391 -0.44988 -0.44503 -0.43961 -0.43182 -0.42747 -0.42170 -0.41896 -0.41472 -0.41176 -0.39934 -0.39368 -0.38453 -0.38353 -0.37886 -0.37847 -0.37306 -0.35848 -0.35315 -0.34876 -0.34681 -0.33904 -0.33026 -0.32310 -0.31595 -0.30973 -0.28325 -0.26803 -0.25666 -0.21012 -0.01858 -0.01066 0.00077 0.00727 0.01360 0.02149 0.02187 0.02601 0.03531 0.03876 0.04180 0.04609 0.04862 0.05102 0.05244 0.05673 0.06213 0.06363 0.06770 0.07207 0.07630 0.07860 0.07972 0.08419 0.08789 0.08857 0.09226 0.09633 0.09850 0.10354 0.10729 0.10926 0.11152 0.11281 0.11576 0.11865 0.11961 0.12827 0.13186 0.13435 0.13543 0.13828 0.13981 0.14712 0.14820 0.15349 0.15493 0.15889 0.16218 0.16635 0.16842 0.17042 0.17140 0.17594 0.17941 0.18621 0.18862 0.19213 0.19294 0.19392 0.19828 0.20118 0.20330 0.20722 0.21020 0.21344 0.21662 0.21828 0.22117 0.22395 0.22812 0.22984 0.23605 0.23944 0.24133 0.24369 0.24517 0.25105 0.25382 0.25627 0.25999 0.26243 0.26464 0.27078 0.27420 0.27821 0.27900 0.28401 0.28532 0.29176 0.29502 0.29956 0.30229 0.30582 0.31170 0.31436 0.31724 0.32605 0.33305 0.33489 0.33814 0.34299 0.34408 0.34773 0.35549 0.36166 0.36554 0.36702 0.37496 0.38013 0.38606 0.38777 0.39345 0.39588 0.40476 0.40787 0.41649 0.42868 0.43176 0.43659 0.43891 0.45018 0.45178 0.46331 0.46712 0.48145 0.49171 0.49904 0.50715 0.51336 0.51518 0.53007 0.53396 0.54095 0.54773 0.54912 0.56334 0.56468 0.56900 0.57303 0.57818 0.58291 0.58559 0.59213 0.60287 0.60474 0.61297 0.61748 0.62124 0.62803 0.64120 0.65178 0.65687 0.65873 0.66360 0.66822 0.67314 0.67322 0.67606 0.69245 0.69428 0.69696 0.70061 0.70470 0.70899 0.71826 0.72141 0.72909 0.73456 0.73499 0.73684 0.74730 0.75748 0.75993 0.76870 0.77288 0.78073 0.78510 0.78946 0.79541 0.80334 0.80477 0.82223 0.83533 0.83964 0.85248 0.85996 0.86326 0.88270 0.89623 0.90618 0.92140 0.92472 0.93091 0.93387 0.94015 0.94752 0.96397 0.97502 0.98224 0.99710 1.00567 1.01261 1.01948 1.02226 1.03192 1.03952 1.04738 1.05516 1.06012 1.06488 1.07245 1.08468 1.09492 1.11217 1.11523 1.12422 1.12703 1.13576 1.14906 1.15379 1.17221 1.17955 1.19589 1.19690 1.20328 1.21448 1.23333 1.24139 1.27570 1.28121 1.29287 1.29878 1.31514 1.34661 1.35848 1.36723 1.37914 1.38987 1.40191 1.43519 1.44582 1.45803 1.46651 1.47315 1.47823 1.48253 1.48721 1.48969 1.50330 1.51336 1.52580 1.54319 1.55188 1.55298 1.56989 1.57219 1.58195 1.58474 1.59111 1.59574 1.60271 1.60849 1.61220 1.61608 1.62098 1.62357 1.62998 1.64142 1.64470 1.65308 1.65499 1.66485 1.67417 1.68388 1.68912 1.70232 1.70505 1.71086 1.72608 1.75660 1.76074 1.76463 1.77122 1.77287 1.78463 1.79231 1.80595 1.81290 1.81712 1.82072 1.82892 1.84657 1.85186 1.86063 1.87921 1.88702 1.90251 1.90525 1.92491 1.93158 1.94527 1.95802 1.96414 1.96979 1.97588 1.99526 2.00695 2.02358 2.02733 2.04011 2.05575 2.06362 2.06633 2.08169 2.08999 2.10810 2.12517 2.12687 2.13877 2.14663 2.16562 2.17852 2.18794 2.20331 2.20489 2.21968 2.23349 2.26090 2.26698 2.28834 2.30207 2.30823 2.32524 2.33479 2.36159 2.37646 2.38427 2.41405 2.42241 2.43576 2.45870 2.46893 2.47281 2.47629 2.48390 2.49858 2.50409 2.50665 2.51393 2.53579 2.53868 2.54208 2.54736 2.56023 2.57220 2.58091 2.58801 2.58952 2.59307 2.60222 2.60969 2.61625 2.63599 2.64707 2.65263 2.66614 2.69485 2.69652 2.71287 2.72343 2.72399 2.73534 2.74090 2.74637 2.76348 2.78051 2.78474 2.78899 2.79730 2.80746 2.82565 2.83283 2.85629 2.86951 2.87216 2.87547 2.89182 2.89823 2.91054 2.91456 2.92942 2.93846 2.94646 2.96051 2.96716 2.97689 2.99714 3.01589 3.02529 3.04812 3.07758 3.09542 3.11431 3.12029 3.12578 3.16205 3.19089 3.19564 3.22015 3.23057 3.27139 3.29820 3.30506 3.35579 3.38503 3.40514 3.46197 3.47670 3.58110 3.60459 3.61308 3.66930 3.70852 3.75625 3.75925 3.79294 3.80435 3.81338 3.81790 3.82640 3.83157 3.83657 3.85682 3.86291 3.90592 3.98886 4.02806 4.09908 4.12478 4.18239 4.20366 4.25602 4.35096 4.35612 4.42844 4.83999 4.85901 5.06745 5.08239 5.08776 5.12056 5.15146 5.20437 5.30699 5.50898 5.69339 7.35739 8.02337 14.03028 14.06245 14.16967 17.32927 17.54059 17.56192 23.58306 23.82998 23.87683 23.92740 23.94101 23.94777 23.98931 23.99370 24.00358 24.00576 24.07033 24.12075 24.20164 35.56867 49.92986 49.95233 49.97795 163.47597 189.20442 1-A. 0.2326 5.8043 0.2948 5.8165 -110.8096 -133.6772 -125.2220 8.1198 13.8352 -6.4606 12.4267 -10.4409 -1.9857 8.1198 13.8352 -6.4606 110.5008 21.2486 7.6909 22.8040 6.0529 -35.4023 -40.0058 15.7412 6.4061 -10.0186 -7444.7810 -1643.8626 -1028.6541 -123.1153 368.7085 8.1447 -8.7647 53.9772 -39.9278 -1688.9379 -1448.4659 -454.8112 -37.9473 26.5202 40.7788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5232,-1.3944,.0224;1.9655,1.1615,.618;.654,1.564,-.2683;3.0295,1.4855,-.5365;2.1092,1.9515,1.8801;1.9742,-.4505,.8899;1.8384,-1.4964,-.152;.7222,-2.4633,.2375;3.1734,-2.2067,-.3713;-.5721,.8927,-.1407;-2.2941,-.4086,-1.2361;-1.0843,.2832,-1.2787;4.4682,1.4582,-.2407;-1.2536,.8464,1.0648;-2.9875,-.478,-.0049;-2.4621,.1535,1.1274;-2.82,-1.078,-2.4782;4.9885,2.8659,-.0506;-5.0816,-1.2394,1.7503;1.5564,-.9902,-1.0789;1.8208,-.7431,1.8468;-.2261,-1.9379,.3679;.595,-3.2239,-.5369;.9716,-2.9716,1.1751;3.9472,-1.4929,-.6639;3.079,-2.9586,-1.1601;3.4943,-2.7094,.5465;-.5196,.3342,-2.2022;4.6467,.8367,.6393;4.9203,.971,-1.1041;-.8511,1.3306,1.9461;-2.9806,.1171,2.0753;-2.1486,-.9125,-3.3218;-2.9228,-2.1587,-2.3329;-3.809,-.6947,-2.7503;6.07,2.8314,.11;4.7904,3.4735,-.9369;4.5241,3.3407,.8165;-5.2676,-.198,2.0153;-4.3663,-1.6873,2.4411;-6.0201,-1.7933,1.7996; 0.000000 6.999282 0.000000 5.969893 1.633325 0.000000 8.102419 1.603161 2.391921 0.000000 7.657302 1.495843 2.623636 2.627563 0.000000 6.622623 1.634721 2.672547 2.626050 2.601579 0.000000 6.364782 2.770087 3.283683 3.233918 4.011314 1.482515 0.000000 5.357506 3.850965 4.059594 4.638552 4.910463 2.458600 1.527298 0.000000 7.749365 3.712507 4.536168 3.698704 4.846872 2.472481 1.528063 2.538719 0.000000 4.568215 2.662143 1.403621 3.671416 3.520488 3.057652 3.393787 3.616731 4.867003 0.000000 2.743074 4.903760 3.676796 5.693652 5.888076 4.768602 4.408639 3.935941 5.820222 2.420427 0.000000 4.041433 3.697322 2.383916 4.349679 4.791630 3.820349 3.602538 3.620164 5.015063 1.388860 1.394265 0.000000 9.436693 2.662514 3.815787 1.469034 3.210271 3.337839 3.956426 5.444238 3.889103 5.072846 7.085492 5.769586 0.000000 4.098561 3.265126 2.435351 4.617069 3.632344 3.482908 4.065632 3.942372 5.566151 1.385617 2.819912 2.416231 5.900586 0.000000 1.788537 5.254298 4.183239 6.351539 5.952436 5.041737 4.934324 4.214461 6.409301 2.780553 1.414758 2.413363 7.706578 2.429974 0.000000 2.804446 4.569356 3.694286 5.890733 4.969520 4.483479 4.780479 4.216523 6.290909 2.393097 2.435225 2.775760 7.183514 1.394518 1.398869 0.000000 3.042039 6.123857 4.891974 6.675115 7.243485 5.892426 5.223607 4.673416 6.452378 3.794714 1.505754 2.510723 8.034616 4.325435 2.550532 3.826831 0.000000 10.422482 3.534250 4.531090 2.445297 3.585263 4.579187 5.381753 6.832683 5.397125 5.901011 8.072449 6.712528 1.512785 6.654783 8.648732 8.016044 9.078513 0.000000 1.822473 7.530381 6.695526 8.856836 7.867985 7.151633 7.181235 6.121250 8.577952 5.334516 4.168768 5.241309 10.121176 4.412919 2.836435 3.031408 4.797997 11.022834 0.000000 6.191736 2.770659 2.827626 2.931418 4.208866 2.083674 1.093085 2.144521 2.143664 2.992576 3.897360 2.938464 3.895598 3.983006 4.697082 4.724825 4.595437 5.263689 7.220012 0.000000 6.633209 2.271146 3.340377 3.479572 2.710186 1.012336 2.136071 2.599231 2.981852 3.514507 5.152560 4.388824 4.026342 3.548230 5.159339 4.434516 6.352486 5.163214 6.920894 2.947934 0.000000 4.345098 3.804197 3.666478 4.810062 4.782044 2.706691 2.174238 1.091911 3.489316 2.896644 3.031242 2.895016 5.825831 3.048584 3.145703 3.154430 3.945582 7.102408 5.096507 2.483669 2.793691 0.000000 5.464111 4.737459 4.795820 5.301398 5.909253 3.410219 2.162939 1.092878 2.776686 4.297096 4.094166 3.958518 6.083655 4.748711 4.545041 4.850019 4.476120 7.524940 6.433778 2.491440 3.652253 1.773895 0.000000 5.831757 4.287268 4.770383 5.199065 5.101806 2.728143 2.165332 1.095233 2.797174 4.364270 4.800829 4.565247 5.818387 4.420514 4.825420 4.643147 5.595348 7.191273 6.322377 3.057481 2.477659 1.776111 1.770962 0.000000 8.498776 3.551982 4.510781 3.119190 4.659856 2.719167 2.170113 3.486463 1.092685 5.136992 6.360646 5.371107 3.026468 5.958961 7.039512 6.855587 7.018452 4.523229 9.349426 2.478128 3.374485 4.321976 3.774871 3.797721 0.000000 7.850992 4.623487 5.208657 4.487893 5.855950 3.422508 2.166416 2.784437 1.093796 5.403810 5.947982 5.277857 4.720515 6.180534 6.655040 6.754330 6.330197 6.229136 8.832899 2.489867 3.941117 3.781530 2.574598 3.145459 1.774359 0.000000 8.141507 4.162459 5.195526 4.357269 5.041929 2.744356 2.168236 2.800118 1.094487 5.475586 6.478958 5.766281 4.351637 5.954365 6.877228 6.634156 7.188839 5.802831 8.783811 3.058217 2.890944 3.803733 3.137520 2.613013 1.774785 1.773920 0.000000 4.895420 3.848862 2.574809 4.086107 5.117736 4.049103 3.621372 3.914107 4.842175 2.136407 2.152613 1.083594 5.476232 3.387377 3.402669 3.859032 2.713241 6.432646 6.237726 2.706588 4.799192 3.442940 4.083544 4.955578 5.065325 4.987802 5.738437 0.000000 9.457579 2.700952 4.158748 2.102155 3.036687 2.976926 3.735807 5.143319 3.529070 5.277062 7.296794 6.068771 1.092071 5.915624 7.773325 7.158252 8.314796 2.170375 10.009181 3.979936 3.455303 5.613966 5.855589 5.319458 2.759461 4.483284 3.729777 5.917603 0.000000 9.800232 3.425392 4.387745 2.040140 4.215367 3.830966 4.061158 5.587421 3.699542 5.576803 7.346366 6.046428 1.089632 6.544989 8.114291 7.755557 8.123942 2.169153 10.633498 3.893984 4.610039 6.092169 6.052019 6.027538 2.685423 4.339984 4.278199 5.586122 1.769868 0.000000 4.960887 3.118569 2.687683 4.609404 3.025413 3.502825 4.430237 4.448383 5.837758 2.150509 3.903019 3.398728 5.752661 1.083114 3.411971 2.156679 5.408495 6.359660 4.953757 4.509166 3.383653 3.682994 5.385159 4.735567 6.148840 6.594753 6.096112 4.279172 5.672538 6.537793 0.000000 2.979625 5.261000 4.560303 6.694439 5.413812 5.126118 5.548559 4.873013 7.018372 3.363530 3.422376 3.856552 7.914973 2.129711 2.163572 1.081006 4.710359 8.693824 2.521787 5.635510 4.883251 3.837363 5.547142 5.096121 7.621692 7.526325 7.228449 4.939645 7.794625 8.559367 2.454416 0.000000 4.129787 6.062116 4.828170 6.349854 7.306904 5.911745 5.126850 4.828604 6.221260 3.982892 2.150695 2.595486 7.674305 4.810155 3.448913 4.585912 1.090848 8.712953 5.868219 4.331708 6.519165 4.285047 4.541566 5.847882 6.675370 6.015560 7.073497 2.336925 8.057704 7.644312 5.870820 5.557075 0.000000 2.948406 6.605008 5.560016 7.206672 7.743584 6.106060 5.278578 4.470515 6.404171 4.431921 2.158939 3.233216 8.490284 4.833340 2.872034 4.187122 1.095251 9.645912 4.709368 4.795904 6.478841 3.822967 4.090880 5.304050 7.101114 6.167350 7.054968 3.464998 8.666223 8.533405 5.897186 4.961272 1.769260 0.000000 2.947413 6.937979 5.583906 7.511275 7.966649 6.837789 6.267928 5.708487 7.529948 4.450537 2.160909 3.247425 8.913194 4.843571 2.873871 4.191655 1.095095 9.867275 4.708611 5.627492 7.268463 4.909782 5.540012 6.591449 8.071556 7.422845 8.262317 3.489853 9.237660 9.038058 5.908238 4.962945 1.769555 1.761499 0.000000 11.405342 4.460312 5.575244 3.387393 4.426732 5.306157 6.058529 7.526670 5.831404 6.923812 9.070201 7.720532 2.138862 7.647695 9.643876 9.000240 10.050550 1.093896 11.984164 6.032521 5.818020 7.902839 8.189087 7.797695 4.879055 6.639590 6.125829 7.416613 2.507024 2.501404 7.316160 9.651148 9.661251 10.570671 10.872463 0.000000 10.552737 3.967835 4.604728 2.685781 4.176244 5.163904 5.833574 7.292202 5.932928 6.004252 8.083984 6.693842 2.156394 6.887562 8.773783 8.239151 9.000504 1.092723 11.264479 5.513967 5.860625 7.493450 7.913051 7.783542 5.044875 6.659643 6.489097 6.297076 3.075401 2.511455 6.688131 8.984891 8.548365 9.652115 9.726913 1.773571 0.000000 10.242351 3.366785 4.394500 2.739790 2.982139 4.569558 5.616850 6.962571 5.831777 5.734141 8.047273 6.722569 2.159790 6.298015 8.466501 7.685235 9.182304 1.092205 10.682622 5.581826 5.004683 7.115491 7.769411 7.252237 5.088071 6.758470 6.143086 6.602361 2.513325 3.075922 5.848921 8.264249 8.929744 9.778442 9.922075 1.774371 1.778454 0.000000 2.440671 7.491211 6.586719 8.842406 7.684797 7.333066 7.541755 6.646028 8.998981 5.280745 4.411058 5.346243 10.130069 4.255222 3.059142 2.963573 5.191937 10.901562 1.090527 7.534485 7.111408 5.581943 7.073937 6.879470 9.683417 9.347154 9.232321 6.372871 10.062722 10.718764 4.674098 2.309398 6.222841 5.314992 5.008421 11.889093 11.106761 10.480378 0.000000 2.441376 7.178460 6.566199 8.580815 7.448990 6.643607 6.727435 5.599136 8.063894 5.264791 4.410282 5.337715 9.753660 4.242970 3.057118 2.956336 5.192418 10.698251 1.090575 6.924892 6.286939 4.637032 5.987032 5.634331 8.876575 8.367583 8.150046 6.359466 9.531600 10.289628 4.659297 2.304251 6.223328 5.009678 5.314658 11.609056 11.040397 10.342148 1.792104 0.000000 2.357604 8.596301 7.751855 9.904715 8.950726 8.157167 8.102640 6.953233 9.455402 6.376558 5.001598 6.176584 11.168673 5.497993 3.766012 4.111090 5.389985 12.096339 1.090945 8.144569 7.911132 5.970034 7.160057 7.117791 10.271678 9.639035 9.640215 7.127101 11.047381 11.651887 6.041420 3.600550 6.480270 5.177333 5.176577 13.054306 12.332707 11.768847 1.776971 1.777029 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7893,.0465,.0021;2.165,-.6998,-.2654;1.0168,-1.0624,.8382;3.2673,-.2526,.8093;2.5404,-1.8475,-1.1482;1.7126,.6187,-1.1194;1.2731,1.9088,-.5361;-.0704,2.3114,-1.1406;2.3459,2.978,-.7381;-.3492,-.8484,.597;-2.3818,.2626,1.299;-1.0247,-.0067,1.4712;4.64,.0422,.377;-1.005,-1.4578,-.4607;-3.0553,-.3395,.2103;-2.361,-1.1948,-.6519;-3.0884,1.1938,2.2482;5.5444,-1.1335,.6739;-5.2647,-.91,-1.4745;1.1405,1.7463,.5367;1.4899,.4645,-2.0948;-.8266,1.5433,-.9658;-.4173,3.2484,-.6979;.0305,2.4628,-2.2206;3.2897,2.6694,-.282;2.0327,3.9218,-.2824;2.5167,3.1514,-1.8052;-.4771,.4578,2.2827;4.64,.2969,-.685;4.9257,.928,.9437;-.4728,-2.1188,-1.1338;-2.86,-1.6693,-1.4852;-2.405,1.555,3.0179;-3.4961,2.063,1.721;-3.928,.6963,2.745;6.5717,-.8756,.4007;5.5216,-1.3787,1.7385;5.2434,-2.0131,.1005;-5.1416,-1.981,-1.3101;-4.7024,-.5912,-2.3529;-6.3224,-.6921,-1.6295; 0.6443496 0.1556403 0.1471277 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 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= 566 RedAO= T EigKep= 1.45D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.19D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 9.15076452e-02 2.28360119e+00 1.15972936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008725743 -0.003495675 -0.004400205 -0.000801748 -0.007234512 -0.004441329 0.008487906 0.005281563 -0.003868138 -0.004362545 -0.000703355 -0.003974854 -0.000521275 0.006427990 0.008485587 0.000458369 0.004348945 0.005074387 0.000554858 -0.004405949 -0.005338773 -0.004594509 -0.002427045 -0.000620824 0.004585618 -0.001239981 -0.000170714 -0.009647552 -0.003794365 0.000406394 -0.000005496 -0.000447089 -0.003145412 0.002094479 0.000742924 -0.004485103 0.012636694 0.001036203 0.001838577 0.001539851 0.001773904 0.004844892 0.002053779 0.000585126 -0.000108279 -0.000982277 -0.000428406 0.006351578 -0.000445255 -0.000400064 -0.004623798 0.000972235 0.003931660 0.000487228 -0.002668691 -0.000742132 0.007710808 -0.000169284 0.001851962 -0.000105131 -0.000673031 0.000834513 0.001228277 -0.000944250 0.001722266 -0.000029182 0.000724672 -0.001485130 -0.001450964 0.000549447 -0.000168220 0.002143479 0.000936569 0.001751843 -0.000151501 -0.000322747 -0.001602261 -0.001558720 -0.000700415 -0.000328156 0.002039510 0.001369481 0.000404544 0.000286809 -0.002044149 -0.000987832 0.000775604 -0.000422495 -0.000793830 -0.001558574 0.001829149 0.000283358 -0.000599331 0.000047393 0.000162962 0.000272670 0.001193120 0.000415217 -0.001277577 -0.000576988 -0.001863634 0.000410321 -0.001744082 0.001138454 0.000229737 0.002646718 -0.000008451 0.000596493 -0.001024424 -0.000158903 -0.002115934 -0.001711633 -0.000161094 0.001199158 0.000547305 0.001906536 0.000089730 0.001620379 -0.001086239 0.000154501 -0.001759433 -0.000637648 -0.000601396 0.012636694 0.003076171 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1529.02415868937 -1529.02417116923 -0.000012479857 -1529.02417121675 -0.000000047519 -1529.02417129639 -0.000000079640 -1529.02417129847 -0.000000002081 -1529.02417129906 -0.000000000590 -1529.02417129931 -0.000000000249 -1529.02417129924 0.000000000070 -1529.02417130 8 1.524457503422e+03 -7.280991084865e+03 2.386799341174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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) PT155266.100S 2024-09-19T16:28:17.000 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 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.646075 0.686157 -0.208242 -0.169207 -0.397643 -0.492461 0.042593 -0.631092 -0.577897 0.090996 0.360692 -0.574892 -0.145711 0.055523 -0.137100 0.049263 -0.298019 -0.528903 -0.545882 0.189742 0.364776 0.178383 0.159504 0.158922 0.154895 0.157188 0.157692 0.155330 0.202283 0.191223 0.190097 0.177091 0.164805 0.180894 0.183900 0.165231 0.164420 0.156073 0.204428 0.204352 0.206673 -0.00000 -88.85376 -77.19513 -19.16703 -19.15639 -19.09764 -14.32241 -10.24174 -10.22968 -10.21221 -10.21084 -10.19414 -10.19053 -10.18209 -10.17981 -10.17741 -10.16353 -10.15834 -10.15370 -10.15234 -7.93972 -6.67568 -5.90367 -5.89957 -5.89387 -4.83834 -4.83778 -4.83598 -1.09720 -1.04774 -0.98626 -0.91320 -0.87545 -0.80390 -0.78118 -0.77322 -0.76166 -0.74028 -0.69417 -0.68528 -0.67006 -0.64278 -0.61460 -0.60204 -0.59790 -0.57575 -0.54013 -0.52266 -0.49864 -0.48497 -0.48151 -0.47128 -0.45259 -0.45234 -0.44378 -0.43845 -0.43053 -0.42557 -0.41966 -0.41864 -0.41210 -0.40626 -0.39902 -0.39066 -0.38392 -0.38381 -0.37840 -0.37703 -0.36872 -0.36029 -0.35162 -0.34813 -0.34530 -0.33950 -0.33079 -0.32106 -0.31190 -0.30771 -0.28652 -0.26887 -0.25758 -0.21421 -0.02097 -0.01618 0.00108 0.00701 0.01260 0.02186 0.02250 0.02502 0.03637 0.03716 0.04115 0.04589 0.04678 0.05127 0.05298 0.05565 0.06124 0.06628 0.06731 0.07235 0.07470 0.07894 0.07996 0.08533 0.08558 0.08925 0.09194 0.09612 0.09973 0.10224 0.10765 0.10965 0.11157 0.11241 0.11607 0.11804 0.12396 0.12463 0.12939 0.13430 0.13595 0.13901 0.14196 0.14852 0.14957 0.15063 0.15321 0.16006 0.16138 0.16263 0.16688 0.17032 0.17497 0.17816 0.18056 0.18450 0.18795 0.19009 0.19321 0.19413 0.19841 0.20116 0.20274 0.20536 0.20882 0.21352 0.21526 0.21865 0.22431 0.22546 0.22663 0.23011 0.23372 0.23778 0.24123 0.24513 0.24595 0.24719 0.25327 0.25661 0.26074 0.26322 0.26671 0.26829 0.27269 0.27643 0.28348 0.28532 0.28767 0.29276 0.29709 0.30035 0.30251 0.30811 0.30942 0.31189 0.31587 0.32259 0.32300 0.32706 0.33540 0.33901 0.33987 0.34724 0.34930 0.36247 0.36356 0.36581 0.37348 0.37663 0.37885 0.39043 0.39474 0.39727 0.39976 0.40655 0.40959 0.41622 0.41883 0.43276 0.43692 0.44776 0.45545 0.46430 0.46904 0.48106 0.48370 0.49739 0.50328 0.51091 0.51872 0.52514 0.52919 0.54014 0.54876 0.55399 0.55409 0.56234 0.57091 0.57423 0.57923 0.58280 0.58906 0.59348 0.59743 0.61119 0.61370 0.61834 0.62378 0.63956 0.64596 0.64947 0.65248 0.65415 0.65720 0.66541 0.67481 0.67930 0.68266 0.69037 0.69516 0.69904 0.70720 0.71342 0.71862 0.72507 0.72743 0.73319 0.73532 0.73714 0.74700 0.75327 0.75739 0.76145 0.76294 0.77097 0.77414 0.79027 0.79143 0.79824 0.80003 0.80720 0.82624 0.83336 0.84737 0.85243 0.85755 0.86754 0.88355 0.89549 0.90484 0.91536 0.92468 0.92819 0.93247 0.93501 0.95068 0.95709 0.96827 0.97337 0.98816 1.00006 1.00697 1.01321 1.02275 1.02835 1.03890 1.05009 1.05259 1.05675 1.06549 1.07654 1.09808 1.10587 1.11185 1.11479 1.12042 1.12088 1.13341 1.13734 1.15039 1.16644 1.17892 1.18862 1.19415 1.19943 1.20922 1.23210 1.24362 1.24991 1.27105 1.29626 1.29976 1.32016 1.35393 1.36464 1.37425 1.38031 1.39781 1.41744 1.43854 1.44587 1.45106 1.46368 1.46995 1.47206 1.47533 1.48546 1.49548 1.50408 1.50857 1.52525 1.53131 1.54810 1.54963 1.56005 1.56684 1.56865 1.57504 1.58212 1.59024 1.59270 1.60790 1.61084 1.61299 1.61637 1.62380 1.63882 1.64577 1.64754 1.65355 1.66415 1.67302 1.67841 1.68360 1.68943 1.69797 1.70207 1.71404 1.72784 1.75388 1.76007 1.76313 1.77085 1.77841 1.78602 1.79085 1.79703 1.79918 1.81675 1.82030 1.82842 1.83935 1.84679 1.86336 1.88009 1.89257 1.89640 1.91289 1.91856 1.92974 1.93789 1.95991 1.97127 1.97290 1.97966 1.98586 2.00315 2.01582 2.02275 2.02944 2.04038 2.06382 2.06564 2.07436 2.09390 2.10388 2.11148 2.12567 2.13169 2.14852 2.16841 2.16929 2.18124 2.19107 2.20012 2.20949 2.23139 2.24687 2.25804 2.28867 2.29598 2.29833 2.31755 2.32888 2.36605 2.36807 2.37427 2.40493 2.41720 2.42257 2.45962 2.47018 2.47414 2.47546 2.49174 2.49263 2.50213 2.50542 2.51906 2.53532 2.53587 2.54460 2.55329 2.56508 2.57700 2.57872 2.58790 2.59032 2.59807 2.60346 2.60649 2.62618 2.63804 2.64116 2.65049 2.65998 2.69349 2.69617 2.70002 2.71429 2.73157 2.73505 2.73932 2.75189 2.76668 2.77869 2.79362 2.79693 2.79787 2.81404 2.82872 2.83809 2.84634 2.85619 2.87178 2.87687 2.88298 2.89050 2.90813 2.92426 2.93438 2.93829 2.95385 2.95863 2.96296 2.98547 2.99967 3.00131 3.01575 3.05207 3.06618 3.07425 3.09404 3.11460 3.13093 3.17203 3.17335 3.18531 3.20802 3.24539 3.25326 3.28579 3.29559 3.32964 3.37581 3.39691 3.43052 3.46402 3.56842 3.58801 3.58900 3.64948 3.70087 3.74650 3.75303 3.78737 3.79761 3.81260 3.81501 3.81999 3.82095 3.83134 3.85664 3.86086 3.89799 3.98674 3.99834 4.08690 4.10888 4.16364 4.18837 4.23778 4.31797 4.34147 4.43224 4.81261 4.84582 5.05683 5.06952 5.11290 5.13197 5.14335 5.17757 5.29393 5.46549 5.64404 7.33067 7.99829 14.01941 14.04982 14.15821 17.33296 17.53171 17.54730 23.57797 23.81580 23.86576 23.91618 23.91782 23.93184 23.98064 23.98172 23.99044 23.99889 24.04787 24.09930 24.18054 35.56025 49.92362 49.95952 49.96191 163.44041 189.17630 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 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.554932 0.656602 -0.246932 -0.216694 -0.355881 -0.453550 0.153541 -0.805235 -0.476916 -0.308475 0.084948 -0.071041 -0.118857 0.016573 0.082592 0.014683 -0.404398 -0.573987 -0.537140 0.182964 0.353273 0.182468 0.166689 0.162047 0.164718 0.157295 0.161235 0.160272 0.204550 0.197548 0.186251 0.181440 0.167613 0.183582 0.188018 0.167720 0.165672 0.158585 0.210259 0.205431 0.207467 -0.00000 -7.37713447e-01 2.38814462e+00 -6.36360887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8751 6.0701 -1.6175 6.5557 -114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154 11.0706 -10.5976 -0.4730 19.4442 11.3224 1.4154 81.4911 25.2498 -7.4260 -15.1096 6.3811 -31.6022 -17.4437 14.0207 5.3167 -33.1427 -7064.3043 -1551.2197 -941.7261 217.6989 376.0004 56.6287 -0.5928 18.7778 4.6999 -1645.5177 -1451.3579 -429.2081 37.7622 49.3007 29.1889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.0241713 9.418E-9 1.488E-5 12.6684247,-11.7084592,-0.9599655,-3.9937798,-12.1410589,-5.7726013 C01 [X(C13H22N1O3P1S1)] -0.0005728 -2.5559006 -0.3460966 0.000006741 0.000007936 0.000008697 -0.000030994 0.000079798 0.000021567 -0.000001235 -0.000011046 0.000013480 0.000020637 -0.000060816 -0.000019108 -0.000006320 -0.000022059 0.000000009 0.000078388 -0.000006501 -0.000004116 -0.000026310 -0.000020311 -0.000008136 0.000007110 0.000004903 -0.000002488 0.000009014 -0.000003038 -0.000001931 0.000019848 0.000014149 -0.000002933 0.000008753 0.000002614 -0.000014698 -0.000007987 -0.000005381 -0.000002112 -0.000015241 0.000038114 0.000001455 -0.000003664 0.000001745 0.000005718 -0.000028474 -0.000009898 0.000007835 0.000003871 0.000004564 0.000002043 0.000004897 0.000004067 0.000003595 0.000003433 -0.000007296 0.000006942 0.000004785 -0.000000714 -0.000018852 -0.000002752 -0.000000124 0.000001963 -0.000039119 0.000000144 -0.000000047 -0.000004711 0.000003269 0.000000572 -0.000001089 0.000000346 -0.000002644 -0.000001016 -0.000002867 0.000001617 0.000002123 0.000000310 -0.000000992 -0.000001991 -0.000001656 -0.000001623 -0.000000359 -0.000000530 0.000001335 0.000001041 0.000000590 0.000000343 -0.000003202 -0.000014242 -0.000002251 0.000002684 0.000001774 -0.000002982 0.000003534 -0.000002095 0.000000999 -0.000004520 -0.000001878 0.000000695 0.000002108 0.000000507 -0.000002285 -0.000002956 -0.000000017 -0.000003936 -0.000002751 0.000003229 -0.000001315 0.000003924 -0.000003659 0.000000900 0.000000276 0.000001080 0.000000372 0.000004069 0.000002208 0.000002406 0.000000569 0.000004246 0.000004521 0.000000426 0.000000322 0.000004462 -0.000003538 -0.000001785 0.000000925 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5232,-1.3944,.0224;1.9655,1.1615,.618;.654,1.564,-.2683;3.0295,1.4855,-.5365;2.1092,1.9515,1.8801;1.9742,-.4505,.8899;1.8384,-1.4964,-.152;.7222,-2.4633,.2375;3.1734,-2.2067,-.3713;-.5721,.8927,-.1407;-2.2941,-.4086,-1.2361;-1.0843,.2832,-1.2787;4.4682,1.4582,-.2407;-1.2536,.8464,1.0648;-2.9875,-.478,-.0049;-2.4621,.1535,1.1274;-2.82,-1.078,-2.4782;4.9885,2.8659,-.0506;-5.0816,-1.2394,1.7503;1.5564,-.9902,-1.0789;1.8208,-.7431,1.8468;-.2261,-1.9379,.3679;.595,-3.2239,-.5369;.9716,-2.9716,1.1751;3.9472,-1.4929,-.6639;3.079,-2.9586,-1.1601;3.4943,-2.7094,.5465;-.5196,.3342,-2.2022;4.6467,.8367,.6393;4.9203,.971,-1.1041;-.8511,1.3306,1.9461;-2.9806,.1171,2.0753;-2.1486,-.9125,-3.3218;-2.9228,-2.1587,-2.3329;-3.809,-.6947,-2.7503;6.07,2.8314,.11;4.7904,3.4735,-.9369;4.5241,3.3407,.8165;-5.2676,-.198,2.0153;-4.3663,-1.6873,2.4411;-6.0201,-1.7933,1.7996; Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Fenamiphos CONF189 water EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5232,-1.3944,.0224;1.9655,1.1615,.618;.654,1.564,-.2683;3.0295,1.4855,-.5365;2.1092,1.9515,1.8801;1.9742,-.4505,.8899;1.8384,-1.4964,-.152;.7222,-2.4633,.2375;3.1734,-2.2067,-.3713;-.5721,.8927,-.1407;-2.2941,-.4086,-1.2361;-1.0843,.2832,-1.2787;4.4682,1.4582,-.2407;-1.2536,.8464,1.0648;-2.9875,-.478,-.0049;-2.4621,.1535,1.1274;-2.82,-1.078,-2.4782;4.9885,2.8659,-.0506;-5.0816,-1.2394,1.7503;1.5564,-.9902,-1.0789;1.8208,-.7431,1.8468;-.2261,-1.9379,.3679;.595,-3.2239,-.5369;.9716,-2.9716,1.1751;3.9472,-1.4929,-.6639;3.079,-2.9586,-1.1601;3.4943,-2.7094,.5465;-.5196,.3342,-2.2022;4.6467,.8367,.6393;4.9203,.971,-1.1041;-.8511,1.3306,1.9461;-2.9806,.1171,2.0753;-2.1486,-.9125,-3.3218;-2.9228,-2.1587,-2.3329;-3.809,-.6947,-2.7503;6.07,2.8314,.11;4.7904,3.4735,-.9369;4.5241,3.3407,.8165;-5.2676,-.198,2.0153;-4.3663,-1.6873,2.4411;-6.0201,-1.7933,1.7996; Optimization Fenamiphos CONF189 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7885 1.8225 1.6333 1.6032 1.4958 1.6347 1.4036 1.469 1.4825 1.0123 1.5273 1.5281 1.0931 1.0919 1.0929 1.0952 1.0927 1.0938 1.0945 1.3889 1.3856 1.3943 1.4148 1.5058 1.0836 1.5128 1.0921 1.0896 1.3945 1.0831 1.3989 1.081 1.0908 1.0953 1.0951 1.0939 1.0927 1.0922 1.0905 1.0906 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5292 95.2964 113.8806 109.7266 115.9193 108.3913 112.3329 122.2856 120.0801 125.3339 116.1939 116.5173 109.5346 110.4141 107.0264 112.3839 108.718 108.5994 111.1311 110.1739 110.2236 108.5698 108.597 108.0662 110.7012 110.3414 110.4445 108.4881 108.4761 108.3179 117.2299 121.6461 121.1216 118.44 119.8904 121.6617 120.8427 119.0411 120.1045 110.1748 109.4495 104.782 111.8438 111.8955 108.4329 118.8093 120.6821 120.5056 117.3378 122.7808 119.8812 120.8946 118.1503 120.9551 110.8314 111.2257 111.3939 108.0595 108.0971 107.0681 109.2214 110.6786 110.9818 108.4074 108.5168 108.9702 111.336 111.3867 105.262 110.5007 109.0906 109.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 -179.9206 0.2589 62.0733 -61.7591 -179.8571 145.3592 -93.2334 33.6526 172.3565 52.5487 -74.8105 51.6714 -111.7959 -51.1882 145.3446 179.4237 15.9564 -121.097 59.4612 -100.857 22.5194 138.6226 -127.6305 108.0925 -9.9351 35.7892 -88.4879 153.4845 58.1112 178.4913 -62.3361 -178.7694 -58.3893 60.7834 -58.5211 61.859 -178.9684 -58.2842 -178.3926 61.8765 179.091 58.9826 -60.7483 58.7741 -61.3343 178.9348 179.7501 0.9906 -0.805 -179.5644 -179.4907 -0.1188 1.089 -179.5391 -0.1376 178.6088 -179.1326 -0.3863 -179.0587 0.7673 -0.0824 179.7436 -1.0111 119.2277 -121.4099 -179.9729 -59.7341 59.6283 -176.6876 -57.4101 63.7134 61.3428 -179.3797 -58.2561 -60.544 58.7335 179.8571 -0.4433 179.4864 -179.8164 0.1134 179.3337 -0.5941 -0.4824 179.5898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00182 0.00201 0.00225 0.00261 0.00292 0.00343 0.00486 0.00548 0.00741 0.01223 0.01430 0.01607 0.01716 0.01800 0.01856 0.02060 0.02220 0.02499 0.02595 0.02703 0.02765 0.04011 0.04279 0.04376 0.04420 0.04454 0.04464 0.04532 0.04576 0.05124 0.05543 0.05566 0.05779 0.06170 0.07812 0.07946 0.08496 0.09500 0.09871 0.10675 0.11132 0.11580 0.11729 0.12088 0.12146 0.12311 0.12363 0.12386 0.12431 0.12604 0.12867 0.12924 0.13487 0.13530 0.13897 0.14056 0.14322 0.14483 0.14542 0.14923 0.15323 0.15793 0.16185 0.16434 0.18001 0.18221 0.18678 0.19205 0.19913 0.20471 0.21320 0.21911 0.22593 0.23670 0.24252 0.25748 0.28145 0.28464 0.28760 0.30766 0.31405 0.31850 0.32089 0.32722 0.32937 0.33135 0.33172 0.33432 0.33456 0.33596 0.33603 0.33700 0.33831 0.33864 0.33988 0.34085 0.34294 0.34350 0.34477 0.34670 0.34702 0.35000 0.35714 0.36001 0.36055 0.37406 0.39071 0.41288 0.42979 0.45628 0.45872 0.46236 0.47106 0.51023 0.51313 0.56456 Angle between quadratic step and forces= 68.10 degrees. 1 2 3 0.00411939 0.00006217 0.00000000 0.00003002 0.00001110 0.00001110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.37985 3.44397 3.08654 3.02953 2.82673 3.08918 2.65246 2.77607 2.80155 1.91304 2.88618 2.88762 2.06563 2.06341 2.06524 2.06969 2.06488 2.06698 2.06828 2.62457 2.61844 2.63478 2.67350 2.84546 2.04770 2.85875 2.06371 2.05911 2.63526 2.04679 2.64348 2.04281 2.06140 2.06972 2.06943 2.06716 2.06495 2.06397 2.06080 2.06089 2.06159 1.80693 1.66324 1.98759 1.91509 2.02317 1.89179 1.96058 2.13429 2.09579 2.18749 2.02797 2.03361 1.91174 1.92709 1.86796 1.96147 1.89749 1.89542 1.93960 1.92290 1.92377 1.89490 1.89538 1.88611 1.93210 1.92582 1.92762 1.89347 1.89326 1.89050 2.04605 2.12313 2.11397 2.06717 2.09248 2.12340 2.10910 2.07766 2.09622 1.92291 1.91025 1.82879 1.95204 1.95294 1.89251 2.07361 2.10630 2.10322 2.04793 2.14293 2.09232 2.11001 2.06211 2.11107 1.93437 1.94125 1.94419 1.88599 1.88665 1.86869 1.90627 1.93171 1.93700 1.89207 1.89398 1.90189 1.94318 1.94406 1.83717 1.92860 1.90399 1.90402 -3.14021 0.00452 1.08338 -1.07790 -3.13910 2.53700 -1.62723 0.58735 3.00819 0.91715 -1.30569 0.90184 -1.95121 -0.89340 2.53674 3.13154 0.27849 -2.11354 1.03779 -1.76029 0.39304 2.41942 -2.22757 1.88657 -0.17340 0.62464 -1.54440 2.67881 1.01423 3.11526 -1.08797 -3.12011 -1.01909 1.06087 -1.02139 1.07964 -3.12359 -1.01725 -3.11354 1.07995 3.12573 1.02944 -1.06026 1.02580 -1.07049 3.12300 3.13723 0.01729 -0.01405 -3.13399 -3.13270 -0.00207 0.01901 -3.13355 -0.00240 3.11731 -3.12645 -0.00674 -3.12516 0.01339 -0.00144 3.13712 -0.01765 2.08092 -2.11900 -3.14112 -1.04256 1.04071 -3.08378 -1.00200 1.11201 1.07063 -3.13077 -1.01676 -1.05669 1.02509 3.13910 -0.00774 3.13263 -3.13839 0.00198 3.12996 -0.01037 -0.00842 3.13443 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00007 0.00031 -0.00040 -0.00011 0.00091 -0.00003 0.00007 0.00093 0.00014 -0.00013 -0.00005 0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00005 0.00003 -0.00003 0.00007 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00057 -0.00090 0.00156 0.00105 -0.00229 0.00006 -0.00032 0.00064 -0.00214 -0.00212 -0.00173 -0.00001 -0.00047 0.00070 0.00005 -0.00006 -0.00017 0.00017 -0.00013 0.00007 -0.00007 0.00001 -0.00006 -0.00002 -0.00010 0.00009 -0.00006 -0.00001 0.00010 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00056 -0.00024 -0.00044 0.00024 -0.00016 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00003 -0.00001 -0.00000 -0.00003 -0.00019 -0.00001 0.00022 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00001 -0.00005 -0.00000 -0.00003 0.00022 0.00029 -0.00012 -0.00011 -0.00011 -0.00330 -0.00209 -0.00142 -0.00281 -0.00251 -0.00144 -0.00260 0.02241 -0.00290 0.02211 -0.00250 0.02252 -0.00133 -0.00176 0.00633 0.00684 0.00648 0.00280 0.00306 0.00311 -0.02235 -0.02208 -0.02203 0.00029 0.00023 0.00012 -0.00028 -0.00034 -0.00045 -0.00050 -0.00056 -0.00067 0.00022 0.00038 0.00026 0.00055 0.00070 0.00058 0.00070 0.00086 0.00074 -0.00038 -0.00031 0.00005 0.00013 0.00036 0.00038 -0.00009 -0.00007 0.00000 -0.00007 -0.00002 -0.00010 0.00005 -0.00002 0.00008 0.00001 0.00055 0.00058 0.00056 0.00052 0.00055 0.00054 0.00063 0.00050 0.00066 0.00038 0.00025 0.00041 0.00034 0.00020 0.00036 0.00007 0.00000 0.00005 -0.00002 -0.00010 -0.00003 -0.00002 0.00005 -0.00009 -0.00007 0.00031 -0.00040 -0.00011 0.00091 -0.00003 0.00007 0.00093 0.00014 -0.00013 -0.00005 0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00005 0.00003 -0.00003 0.00007 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00058 -0.00090 0.00156 0.00105 -0.00229 0.00006 -0.00032 0.00064 -0.00223 -0.00221 -0.00182 -0.00002 -0.00047 0.00070 0.00005 -0.00006 -0.00017 0.00017 -0.00013 0.00007 -0.00007 0.00001 -0.00006 -0.00002 -0.00010 0.00009 -0.00006 -0.00001 0.00010 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00056 -0.00024 -0.00044 0.00024 -0.00016 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00003 -0.00001 -0.00000 -0.00003 -0.00019 -0.00001 0.00022 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00001 -0.00005 -0.00000 -0.00003 0.00022 0.00029 -0.00012 -0.00011 -0.00011 -0.00330 -0.00209 -0.00142 -0.00281 -0.00251 -0.00144 -0.00260 0.02241 -0.00290 0.02211 -0.00249 0.02251 -0.00133 -0.00176 0.00633 0.00684 0.00648 0.00280 0.00306 0.00311 -0.02234 -0.02208 -0.02203 0.00029 0.00023 0.00012 -0.00028 -0.00034 -0.00045 -0.00050 -0.00056 -0.00067 0.00022 0.00038 0.00026 0.00055 0.00070 0.00058 0.00070 0.00086 0.00074 -0.00038 -0.00031 0.00005 0.00013 0.00036 0.00038 -0.00009 -0.00007 0.00000 -0.00007 -0.00002 -0.00010 0.00005 -0.00002 0.00008 0.00001 0.00055 0.00058 0.00056 0.00052 0.00055 0.00054 0.00063 0.00050 0.00066 0.00038 0.00025 0.00041 0.00034 0.00020 0.00036 0.00007 0.00000 0.00005 -0.00002 -0.00010 -0.00003 -0.00002 0.00005 3.37976 3.44391 3.08685 3.02913 2.82663 3.09009 2.65243 2.77614 2.80248 1.91318 2.88605 2.88757 2.06564 2.06341 2.06521 2.06971 2.06489 2.06700 2.06826 2.62461 2.61847 2.63475 2.67357 2.84546 2.04770 2.85877 2.06370 2.05909 2.63528 2.04680 2.64347 2.04281 2.06141 2.06973 2.06944 2.06718 2.06495 2.06395 2.06081 2.06090 2.06160 1.80694 1.66381 1.98669 1.91665 2.02422 1.88949 1.96064 2.13397 2.09643 2.18526 2.02576 2.03179 1.91173 1.92662 1.86866 1.96152 1.89743 1.89525 1.93977 1.92277 1.92384 1.89483 1.89539 1.88605 1.93208 1.92572 1.92771 1.89342 1.89326 1.89060 2.04606 2.12316 2.11392 2.06717 2.09247 2.12340 2.10914 2.07763 2.09621 1.92347 1.91002 1.82835 1.95228 1.95279 1.89250 2.07363 2.10632 2.10318 2.04795 2.14294 2.09229 2.11003 2.06213 2.11103 1.93438 1.94131 1.94416 1.88598 1.88665 1.86867 1.90608 1.93170 1.93722 1.89206 1.89394 1.90190 1.94320 1.94412 1.83718 1.92855 1.90399 1.90399 -3.13999 0.00481 1.08326 -1.07801 -3.13921 2.53370 -1.62932 0.58593 3.00538 0.91463 -1.30713 0.89924 -1.92880 -0.89630 2.55885 3.12904 0.30101 -2.11487 1.03603 -1.75396 0.39988 2.42590 -2.22478 1.88963 -0.17029 0.60230 -1.56649 2.65678 1.01453 3.11549 -1.08785 -3.12039 -1.01943 1.06042 -1.02188 1.07908 -3.12426 -1.01703 -3.11316 1.08021 3.12627 1.03014 -1.05967 1.02650 -1.06963 3.12374 3.13685 0.01698 -0.01400 -3.13386 -3.13234 -0.00169 0.01892 -3.13362 -0.00240 3.11724 -3.12647 -0.00684 -3.12511 0.01337 -0.00136 3.13712 -0.01710 2.08149 -2.11844 -3.14060 -1.04201 1.04125 -3.08315 -1.00150 1.11267 1.07102 -3.13052 -1.01635 -1.05636 1.02529 3.13946 -0.00766 3.13263 -3.13834 0.00196 3.12987 -0.01039 -0.00844 3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.033102 0.004109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.737350e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1840.7409292353 41 41 41 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 -0.0456738663 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.999282 0.000000 5.969893 1.633325 0.000000 8.102419 1.603161 2.391921 0.000000 7.657302 1.495843 2.623636 2.627563 0.000000 6.622623 1.634721 2.672547 2.626050 2.601579 0.000000 6.364782 2.770087 3.283683 3.233918 4.011314 1.482515 0.000000 5.357506 3.850965 4.059594 4.638552 4.910463 2.458600 1.527298 0.000000 7.749365 3.712507 4.536168 3.698704 4.846872 2.472481 1.528063 2.538719 0.000000 4.568215 2.662143 1.403621 3.671416 3.520488 3.057652 3.393787 3.616731 4.867003 0.000000 2.743074 4.903760 3.676796 5.693652 5.888076 4.768602 4.408639 3.935941 5.820222 2.420427 0.000000 4.041433 3.697322 2.383916 4.349679 4.791630 3.820349 3.602538 3.620164 5.015063 1.388860 1.394265 0.000000 9.436693 2.662514 3.815787 1.469034 3.210271 3.337839 3.956426 5.444238 3.889103 5.072846 7.085492 5.769586 0.000000 4.098561 3.265126 2.435351 4.617069 3.632344 3.482908 4.065632 3.942372 5.566151 1.385617 2.819912 2.416231 5.900586 0.000000 1.788537 5.254298 4.183239 6.351539 5.952436 5.041737 4.934324 4.214461 6.409301 2.780553 1.414758 2.413363 7.706578 2.429974 0.000000 2.804446 4.569356 3.694286 5.890733 4.969520 4.483479 4.780479 4.216523 6.290909 2.393097 2.435225 2.775760 7.183514 1.394518 1.398869 0.000000 3.042039 6.123857 4.891974 6.675115 7.243485 5.892426 5.223607 4.673416 6.452378 3.794714 1.505754 2.510723 8.034616 4.325435 2.550532 3.826831 0.000000 10.422482 3.534250 4.531090 2.445297 3.585263 4.579187 5.381753 6.832683 5.397125 5.901011 8.072449 6.712528 1.512785 6.654783 8.648732 8.016044 9.078513 0.000000 1.822473 7.530381 6.695526 8.856836 7.867985 7.151633 7.181235 6.121250 8.577952 5.334516 4.168768 5.241309 10.121176 4.412919 2.836435 3.031408 4.797997 11.022834 0.000000 6.191736 2.770659 2.827626 2.931418 4.208866 2.083674 1.093085 2.144521 2.143664 2.992576 3.897360 2.938464 3.895598 3.983006 4.697082 4.724825 4.595437 5.263689 7.220012 0.000000 6.633209 2.271146 3.340377 3.479572 2.710186 1.012336 2.136071 2.599231 2.981852 3.514507 5.152560 4.388824 4.026342 3.548230 5.159339 4.434516 6.352486 5.163214 6.920894 2.947934 0.000000 4.345098 3.804197 3.666478 4.810062 4.782044 2.706691 2.174238 1.091911 3.489316 2.896644 3.031242 2.895016 5.825831 3.048584 3.145703 3.154430 3.945582 7.102408 5.096507 2.483669 2.793691 0.000000 5.464111 4.737459 4.795820 5.301398 5.909253 3.410219 2.162939 1.092878 2.776686 4.297096 4.094166 3.958518 6.083655 4.748711 4.545041 4.850019 4.476120 7.524940 6.433778 2.491440 3.652253 1.773895 0.000000 5.831757 4.287268 4.770383 5.199065 5.101806 2.728143 2.165332 1.095233 2.797174 4.364270 4.800829 4.565247 5.818387 4.420514 4.825420 4.643147 5.595348 7.191273 6.322377 3.057481 2.477659 1.776111 1.770962 0.000000 8.498776 3.551982 4.510781 3.119190 4.659856 2.719167 2.170113 3.486463 1.092685 5.136992 6.360646 5.371107 3.026468 5.958961 7.039512 6.855587 7.018452 4.523229 9.349426 2.478128 3.374485 4.321976 3.774871 3.797721 0.000000 7.850992 4.623487 5.208657 4.487893 5.855950 3.422508 2.166416 2.784437 1.093796 5.403810 5.947982 5.277857 4.720515 6.180534 6.655040 6.754330 6.330197 6.229136 8.832899 2.489867 3.941117 3.781530 2.574598 3.145459 1.774359 0.000000 8.141507 4.162459 5.195526 4.357269 5.041929 2.744356 2.168236 2.800118 1.094487 5.475586 6.478958 5.766281 4.351637 5.954365 6.877228 6.634156 7.188839 5.802831 8.783811 3.058217 2.890944 3.803733 3.137520 2.613013 1.774785 1.773920 0.000000 4.895420 3.848862 2.574809 4.086107 5.117736 4.049103 3.621372 3.914107 4.842175 2.136407 2.152613 1.083594 5.476232 3.387377 3.402669 3.859032 2.713241 6.432646 6.237726 2.706588 4.799192 3.442940 4.083544 4.955578 5.065325 4.987802 5.738437 0.000000 9.457579 2.700952 4.158748 2.102155 3.036687 2.976926 3.735807 5.143319 3.529070 5.277062 7.296794 6.068771 1.092071 5.915624 7.773325 7.158252 8.314796 2.170375 10.009181 3.979936 3.455303 5.613966 5.855589 5.319458 2.759461 4.483284 3.729777 5.917603 0.000000 9.800232 3.425392 4.387745 2.040140 4.215367 3.830966 4.061158 5.587421 3.699542 5.576803 7.346366 6.046428 1.089632 6.544989 8.114291 7.755557 8.123942 2.169153 10.633498 3.893984 4.610039 6.092169 6.052019 6.027538 2.685423 4.339984 4.278199 5.586122 1.769868 0.000000 4.960887 3.118569 2.687683 4.609404 3.025413 3.502825 4.430237 4.448383 5.837758 2.150509 3.903019 3.398728 5.752661 1.083114 3.411971 2.156679 5.408495 6.359660 4.953757 4.509166 3.383653 3.682994 5.385159 4.735567 6.148840 6.594753 6.096112 4.279172 5.672538 6.537793 0.000000 2.979625 5.261000 4.560303 6.694439 5.413812 5.126118 5.548559 4.873013 7.018372 3.363530 3.422376 3.856552 7.914973 2.129711 2.163572 1.081006 4.710359 8.693824 2.521787 5.635510 4.883251 3.837363 5.547142 5.096121 7.621692 7.526325 7.228449 4.939645 7.794625 8.559367 2.454416 0.000000 4.129787 6.062116 4.828170 6.349854 7.306904 5.911745 5.126850 4.828604 6.221260 3.982892 2.150695 2.595486 7.674305 4.810155 3.448913 4.585912 1.090848 8.712953 5.868219 4.331708 6.519165 4.285047 4.541566 5.847882 6.675370 6.015560 7.073497 2.336925 8.057704 7.644312 5.870820 5.557075 0.000000 2.948406 6.605008 5.560016 7.206672 7.743584 6.106060 5.278578 4.470515 6.404171 4.431921 2.158939 3.233216 8.490284 4.833340 2.872034 4.187122 1.095251 9.645912 4.709368 4.795904 6.478841 3.822967 4.090880 5.304050 7.101114 6.167350 7.054968 3.464998 8.666223 8.533405 5.897186 4.961272 1.769260 0.000000 2.947413 6.937979 5.583906 7.511275 7.966649 6.837789 6.267928 5.708487 7.529948 4.450537 2.160909 3.247425 8.913194 4.843571 2.873871 4.191655 1.095095 9.867275 4.708611 5.627492 7.268463 4.909782 5.540012 6.591449 8.071556 7.422845 8.262317 3.489853 9.237660 9.038058 5.908238 4.962945 1.769555 1.761499 0.000000 11.405342 4.460312 5.575244 3.387393 4.426732 5.306157 6.058529 7.526670 5.831404 6.923812 9.070201 7.720532 2.138862 7.647695 9.643876 9.000240 10.050550 1.093896 11.984164 6.032521 5.818020 7.902839 8.189087 7.797695 4.879055 6.639590 6.125829 7.416613 2.507024 2.501404 7.316160 9.651148 9.661251 10.570671 10.872463 0.000000 10.552737 3.967835 4.604728 2.685781 4.176244 5.163904 5.833574 7.292202 5.932928 6.004252 8.083984 6.693842 2.156394 6.887562 8.773783 8.239151 9.000504 1.092723 11.264479 5.513967 5.860625 7.493450 7.913051 7.783542 5.044875 6.659643 6.489097 6.297076 3.075401 2.511455 6.688131 8.984891 8.548365 9.652115 9.726913 1.773571 0.000000 10.242351 3.366785 4.394500 2.739790 2.982139 4.569558 5.616850 6.962571 5.831777 5.734141 8.047273 6.722569 2.159790 6.298015 8.466501 7.685235 9.182304 1.092205 10.682622 5.581826 5.004683 7.115491 7.769411 7.252237 5.088071 6.758470 6.143086 6.602361 2.513325 3.075922 5.848921 8.264249 8.929744 9.778442 9.922075 1.774371 1.778454 0.000000 2.440671 7.491211 6.586719 8.842406 7.684797 7.333066 7.541755 6.646028 8.998981 5.280745 4.411058 5.346243 10.130069 4.255222 3.059142 2.963573 5.191937 10.901562 1.090527 7.534485 7.111408 5.581943 7.073937 6.879470 9.683417 9.347154 9.232321 6.372871 10.062722 10.718764 4.674098 2.309398 6.222841 5.314992 5.008421 11.889093 11.106761 10.480378 0.000000 2.441376 7.178460 6.566199 8.580815 7.448990 6.643607 6.727435 5.599136 8.063894 5.264791 4.410282 5.337715 9.753660 4.242970 3.057118 2.956336 5.192418 10.698251 1.090575 6.924892 6.286939 4.637032 5.987032 5.634331 8.876575 8.367583 8.150046 6.359466 9.531600 10.289628 4.659297 2.304251 6.223328 5.009678 5.314658 11.609056 11.040397 10.342148 1.792104 0.000000 2.357604 8.596301 7.751855 9.904715 8.950726 8.157167 8.102640 6.953233 9.455402 6.376558 5.001598 6.176584 11.168673 5.497993 3.766012 4.111090 5.389985 12.096339 1.090945 8.144569 7.911132 5.970034 7.160057 7.117791 10.271678 9.639035 9.640215 7.127101 11.047381 11.651887 6.041420 3.600550 6.480270 5.177333 5.176577 13.054306 12.332707 11.768847 1.776971 1.777029 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7893,.0465,.0021;2.165,-.6998,-.2654;1.0168,-1.0624,.8382;3.2673,-.2526,.8093;2.5404,-1.8475,-1.1482;1.7126,.6187,-1.1194;1.2731,1.9088,-.5361;-.0704,2.3114,-1.1406;2.3459,2.978,-.7381;-.3492,-.8484,.597;-2.3818,.2626,1.299;-1.0247,-.0067,1.4712;4.64,.0422,.377;-1.005,-1.4578,-.4607;-3.0553,-.3395,.2103;-2.361,-1.1948,-.6519;-3.0884,1.1938,2.2482;5.5444,-1.1335,.6739;-5.2647,-.91,-1.4745;1.1405,1.7463,.5367;1.4899,.4645,-2.0948;-.8266,1.5433,-.9658;-.4173,3.2484,-.6979;.0305,2.4628,-2.2206;3.2897,2.6694,-.282;2.0327,3.9218,-.2824;2.5167,3.1514,-1.8052;-.4771,.4578,2.2827;4.64,.2969,-.685;4.9257,.928,.9437;-.4728,-2.1188,-1.1338;-2.86,-1.6693,-1.4852;-2.405,1.555,3.0179;-3.4961,2.063,1.721;-3.928,.6963,2.745;6.5717,-.8756,.4007;5.5216,-1.3787,1.7385;5.2434,-2.0131,.1005;-5.1416,-1.981,-1.3101;-4.7024,-.5912,-2.3529;-6.3224,-.6921,-1.6295; 0.6443496 0.1556403 0.1471277 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= 566 RedAO= T EigKep= 1.45D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.19D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 576 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02417129929 -1529.02417130 1 1.524457502741e+03 -7.280991082082e+03 2.386799339072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12702 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.92D-14 1.00D-09 XBig12= 2.44D+02 8.78D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 3.14D+01 1.36D+00. 123 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 3.74D-01 1.09D-01. 123 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 1.35D-03 4.12D-03. 123 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 2.58D-06 9.38D-05. 101 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 3.42D-09 3.65D-06. 31 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 4.47D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 3.92D-14 1.00D-09 XBig12= 5.66D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 750 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.730 -18.375 272.761 16.557 33.775 281.403 357.214 -22.211 277.542 15.342 38.394 294.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69919.400S 2024-09-19T19:27:51.000 -88.85376 -77.19513 -19.16703 -19.15639 -19.09764 -14.32241 -10.24174 -10.22968 -10.21221 -10.21084 -10.19414 -10.19053 -10.18209 -10.17981 -10.17741 -10.16353 -10.15834 -10.15370 -10.15234 -7.93972 -6.67568 -5.90367 -5.89958 -5.89387 -4.83834 -4.83778 -4.83598 -1.09720 -1.04774 -0.98626 -0.91320 -0.87545 -0.80390 -0.78118 -0.77322 -0.76166 -0.74028 -0.69417 -0.68528 -0.67006 -0.64278 -0.61460 -0.60204 -0.59790 -0.57575 -0.54013 -0.52266 -0.49864 -0.48497 -0.48151 -0.47128 -0.45259 -0.45234 -0.44378 -0.43845 -0.43053 -0.42557 -0.41966 -0.41864 -0.41210 -0.40626 -0.39902 -0.39066 -0.38392 -0.38381 -0.37840 -0.37703 -0.36872 -0.36029 -0.35162 -0.34813 -0.34530 -0.33950 -0.33079 -0.32106 -0.31190 -0.30771 -0.28652 -0.26887 -0.25758 -0.21421 -0.02097 -0.01618 0.00108 0.00701 0.01260 0.02186 0.02250 0.02502 0.03637 0.03716 0.04115 0.04589 0.04678 0.05127 0.05298 0.05565 0.06124 0.06628 0.06731 0.07235 0.07470 0.07894 0.07996 0.08533 0.08558 0.08925 0.09194 0.09612 0.09973 0.10224 0.10765 0.10965 0.11157 0.11241 0.11607 0.11804 0.12396 0.12463 0.12939 0.13430 0.13595 0.13901 0.14196 0.14852 0.14957 0.15063 0.15321 0.16006 0.16138 0.16263 0.16688 0.17032 0.17497 0.17816 0.18056 0.18450 0.18795 0.19009 0.19321 0.19413 0.19841 0.20116 0.20274 0.20536 0.20882 0.21352 0.21526 0.21865 0.22431 0.22546 0.22663 0.23011 0.23372 0.23778 0.24123 0.24513 0.24595 0.24719 0.25327 0.25661 0.26074 0.26322 0.26671 0.26829 0.27269 0.27643 0.28348 0.28532 0.28767 0.29276 0.29709 0.30035 0.30251 0.30811 0.30942 0.31189 0.31587 0.32259 0.32300 0.32706 0.33540 0.33901 0.33987 0.34724 0.34930 0.36247 0.36356 0.36581 0.37348 0.37663 0.37885 0.39043 0.39474 0.39727 0.39976 0.40655 0.40959 0.41622 0.41883 0.43276 0.43692 0.44776 0.45545 0.46430 0.46904 0.48106 0.48370 0.49739 0.50328 0.51091 0.51872 0.52514 0.52919 0.54014 0.54876 0.55399 0.55409 0.56234 0.57091 0.57423 0.57923 0.58280 0.58906 0.59348 0.59743 0.61119 0.61370 0.61834 0.62378 0.63956 0.64596 0.64947 0.65248 0.65415 0.65720 0.66541 0.67481 0.67930 0.68266 0.69037 0.69516 0.69904 0.70720 0.71342 0.71862 0.72507 0.72743 0.73319 0.73532 0.73714 0.74700 0.75327 0.75739 0.76145 0.76294 0.77097 0.77414 0.79027 0.79143 0.79824 0.80003 0.80720 0.82624 0.83336 0.84737 0.85243 0.85755 0.86754 0.88355 0.89549 0.90484 0.91536 0.92468 0.92819 0.93247 0.93501 0.95068 0.95709 0.96827 0.97337 0.98816 1.00006 1.00697 1.01321 1.02275 1.02835 1.03890 1.05009 1.05259 1.05675 1.06549 1.07654 1.09808 1.10587 1.11185 1.11479 1.12042 1.12088 1.13341 1.13734 1.15039 1.16644 1.17892 1.18862 1.19415 1.19943 1.20922 1.23210 1.24362 1.24991 1.27105 1.29626 1.29976 1.32016 1.35393 1.36464 1.37425 1.38031 1.39781 1.41744 1.43854 1.44587 1.45106 1.46368 1.46995 1.47206 1.47533 1.48546 1.49548 1.50408 1.50857 1.52525 1.53131 1.54810 1.54963 1.56005 1.56684 1.56865 1.57504 1.58212 1.59024 1.59270 1.60790 1.61084 1.61299 1.61637 1.62380 1.63882 1.64577 1.64754 1.65355 1.66415 1.67302 1.67841 1.68360 1.68943 1.69797 1.70207 1.71404 1.72784 1.75388 1.76007 1.76313 1.77085 1.77841 1.78602 1.79085 1.79703 1.79918 1.81675 1.82030 1.82842 1.83935 1.84679 1.86336 1.88009 1.89257 1.89640 1.91289 1.91856 1.92974 1.93789 1.95991 1.97127 1.97290 1.97966 1.98586 2.00315 2.01582 2.02275 2.02944 2.04038 2.06382 2.06564 2.07436 2.09390 2.10388 2.11148 2.12567 2.13169 2.14852 2.16841 2.16929 2.18124 2.19107 2.20012 2.20949 2.23139 2.24687 2.25804 2.28867 2.29598 2.29833 2.31755 2.32888 2.36605 2.36807 2.37427 2.40493 2.41720 2.42257 2.45962 2.47018 2.47414 2.47546 2.49174 2.49263 2.50213 2.50542 2.51906 2.53532 2.53587 2.54460 2.55329 2.56508 2.57700 2.57872 2.58790 2.59032 2.59807 2.60346 2.60649 2.62618 2.63804 2.64116 2.65049 2.65998 2.69349 2.69617 2.70002 2.71429 2.73157 2.73505 2.73932 2.75189 2.76668 2.77869 2.79362 2.79693 2.79787 2.81404 2.82872 2.83809 2.84634 2.85619 2.87178 2.87687 2.88298 2.89050 2.90813 2.92426 2.93438 2.93829 2.95385 2.95863 2.96296 2.98547 2.99967 3.00131 3.01575 3.05207 3.06618 3.07425 3.09404 3.11460 3.13093 3.17203 3.17335 3.18531 3.20802 3.24539 3.25326 3.28579 3.29559 3.32964 3.37581 3.39691 3.43052 3.46402 3.56842 3.58801 3.58900 3.64948 3.70087 3.74650 3.75303 3.78737 3.79761 3.81260 3.81501 3.81999 3.82095 3.83134 3.85664 3.86086 3.89799 3.98674 3.99834 4.08690 4.10888 4.16364 4.18837 4.23778 4.31797 4.34147 4.43224 4.81261 4.84582 5.05683 5.06952 5.11290 5.13197 5.14335 5.17757 5.29393 5.46549 5.64404 7.33067 7.99829 14.01941 14.04982 14.15821 17.33296 17.53171 17.54730 23.57797 23.81580 23.86576 23.91618 23.91782 23.93184 23.98064 23.98172 23.99044 23.99889 24.04787 24.09930 24.18054 35.56025 49.92362 49.95952 49.96191 163.44041 189.17629 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 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.554932 0.656602 -0.246932 -0.216694 -0.355881 -0.453550 0.153541 -0.805235 -0.476916 -0.308475 0.084948 -0.071041 -0.118857 0.016573 0.082591 0.014684 -0.404398 -0.573987 -0.537140 0.182964 0.353273 0.182468 0.166689 0.162047 0.164718 0.157295 0.161235 0.160272 0.204550 0.197548 0.186251 0.181440 0.167613 0.183582 0.188018 0.167720 0.165672 0.158585 0.210259 0.205431 0.207467 -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 S P O O O N C C C C C C C C C C C C C -0.554932 0.656602 -0.246932 -0.216694 -0.355881 -0.100277 0.336505 -0.294031 0.006333 -0.308475 0.084948 0.089231 0.283241 0.202823 0.082591 0.196124 0.134815 -0.082009 0.086017 0.00000 -7.37712680e-01 2.38814393e+00 -6.36361309e-01 3.63729659e+02 -1.83749050e+01 2.72760815e+02 1.65569311e+01 3.37747377e+01 2.81403439e+02 -3.9404 -0.0014 -0.0011 0.0013 3.2400 8.7426 16.8702 33.9408 34.8654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2319 33.9223 34.7686 47.9668 56.1514 67.5672 70.7520 88.2810 104.6025 130.7845 149.8217 163.4772 175.2912 195.5045 223.1042 233.2902 242.5914 255.4370 262.6209 269.6002 272.3118 285.4014 309.7757 324.4366 348.9467 381.3174 416.3524 424.2811 430.1157 451.1491 462.1196 488.7327 513.1964 523.0955 552.5720 584.8730 632.4787 705.5697 714.9460 729.5736 735.0614 812.9619 821.2804 825.6093 835.5729 896.1630 906.7935 936.2070 945.1319 958.3326 958.5223 981.7548 985.8617 1001.4771 1018.6051 1034.4121 1046.5966 1055.3058 1069.6946 1108.8694 1144.3993 1153.3705 1159.7509 1166.3930 1183.5214 1192.1639 1205.2939 1272.0971 1310.6145 1317.2270 1321.2030 1327.5275 1364.0591 1367.9569 1390.7509 1399.1998 1410.4789 1411.3137 1412.3924 1432.2021 1438.5515 1454.8447 1465.4143 1467.6318 1468.2447 1470.8058 1474.1036 1476.6949 1481.8727 1483.5353 1489.8727 1507.2339 1509.2169 1608.0324 1633.8822 3018.9931 3021.0137 3024.9181 3033.3839 3043.4214 3056.0159 3064.4583 3065.8780 3086.3408 3094.8980 3100.8128 3101.7226 3103.1379 3111.0908 3112.6983 3128.6563 3132.8691 3135.5255 3189.0564 3194.0863 3216.3767 3585.4143 4.4646 3.5302 4.0205 2.9326 3.2017 3.1832 3.2433 3.7405 3.6298 4.2412 2.8933 1.2456 2.4812 3.2944 2.7103 1.7272 1.1572 1.3068 2.2326 1.2505 1.3953 2.9672 3.1326 2.8945 4.0478 4.8436 3.8338 4.1258 3.6594 3.1014 3.1105 3.9818 5.5501 5.0590 5.5013 4.3790 5.9523 6.1770 3.8223 4.6426 5.2965 2.5000 1.5026 1.5842 2.5456 1.4491 2.8774 3.4438 1.2900 1.3347 1.3354 1.1861 2.2259 1.5370 2.3307 1.9738 2.7936 1.5228 7.0892 2.0041 2.0305 2.1916 1.6673 3.6297 1.6957 2.5318 1.5814 2.2778 4.9334 1.1002 2.1693 1.3349 1.1658 1.3411 1.2114 1.2907 1.2367 1.2336 1.2977 2.7139 1.2125 1.0492 1.0390 1.1103 1.0425 1.0405 1.0537 1.0517 1.2968 1.0629 1.0667 1.0962 1.8980 6.4991 6.0392 1.0389 1.0363 1.0381 1.0350 1.0295 1.0847 1.0622 1.1004 1.1013 1.0998 1.1023 1.1007 1.1037 1.1024 1.0997 1.1078 1.1090 1.1049 1.0921 1.0910 1.0925 1.0763 0.0007 0.0024 0.0029 0.0040 0.0059 0.0086 0.0096 0.0172 0.0234 0.0427 0.0383 0.0196 0.0449 0.0742 0.0795 0.0554 0.0401 0.0502 0.0907 0.0536 0.0610 0.1424 0.1771 0.1795 0.2904 0.4149 0.3916 0.4376 0.3989 0.3719 0.3914 0.5604 0.8612 0.8156 0.9897 0.8826 1.4029 1.8118 1.1511 1.4559 1.6861 0.9735 0.5971 0.6362 1.0471 0.6857 1.3940 1.7784 0.6789 0.7222 0.7229 0.6736 1.2746 0.9082 1.4248 1.2444 1.8029 0.9992 4.7793 1.4519 1.5668 1.7177 1.3213 2.9095 1.3994 2.1200 1.3536 2.1717 4.9928 1.1247 2.2311 1.3861 1.2780 1.4786 1.3805 1.4888 1.4496 1.4477 1.5253 3.2798 1.4784 1.3084 1.3145 1.4090 1.3241 1.3262 1.3490 1.3513 1.6778 1.3783 1.3950 1.4672 2.5472 9.9014 9.4989 5.5787 5.5725 5.5967 5.6111 5.6180 5.9688 5.8769 6.0943 6.1806 6.2065 6.2448 6.2389 6.2621 6.2868 6.2776 6.3891 6.4132 6.4005 6.5437 6.5578 6.6590 8.1523 2.2522 0.4793 2.5563 1.8871 3.6623 0.5773 4.8482 2.7407 12.0935 15.9106 9.2213 1.0332 24.3608 2.4026 2.2729 30.3370 5.2363 3.3228 29.6299 6.2771 6.4867 1.5095 14.5317 48.9354 35.6464 11.4221 8.9061 36.5860 7.5956 12.4329 12.0619 21.8179 65.8482 63.8918 55.4910 35.5893 37.6703 19.0459 7.9571 40.5441 49.9927 279.4799 60.1720 91.6314 148.8967 33.9135 137.7176 490.1559 7.6771 0.8380 2.9382 6.4059 187.8020 99.1549 229.8334 16.8486 182.1318 9.3367 59.4086 25.6032 77.8160 47.3858 81.7215 381.5414 71.1949 133.5561 50.8798 109.2676 31.3409 14.1750 123.6342 50.0292 2.1783 39.0081 1.7162 16.8528 2.6162 5.4165 24.8697 19.4573 144.6792 16.0792 11.9194 70.2388 23.0115 0.2336 2.9702 2.9129 24.8723 14.6453 8.9842 22.9600 235.9074 34.7446 41.1414 25.1553 25.3853 34.5611 19.0023 26.6042 5.9618 31.1587 22.3128 2.6634 108.7296 48.7741 34.7327 11.7005 31.9563 25.1548 53.2023 8.0989 5.3231 6.6044 3.6740 1.6530 106.9075 0.04 0.11 0.02 0.02 -0.04 -0.01 0.01 -0.11 -0.04 -0.04 0.04 0.02 0.11 -0.03 0.02 -0.03 -0.07 -0.03 -0.09 -0.08 -0.05 -0.11 -0.15 -0.05 -0.14 -0.03 -0.08 0.01 -0.07 -0.02 0.04 -0.05 0.04 0.03 -0.10 0.03 -0.04 0.11 0.05 -0.01 0.01 -0.05 0.03 0.03 0.00 0.00 0.06 -0.04 0.07 -0.08 0.09 0.02 0.17 0.11 0.01 0.19 -0.03 -0.07 -0.06 -0.05 -0.05 -0.10 -0.02 -0.07 -0.18 -0.04 -0.14 -0.16 -0.07 -0.12 -0.17 -0.06 -0.12 0.02 -0.07 -0.18 -0.04 -0.09 -0.15 -0.05 -0.08 0.05 -0.16 0.05 -0.02 0.09 0.05 -0.11 0.14 0.05 -0.02 0.03 -0.09 -0.01 0.12 -0.07 0.08 -0.14 0.11 0.10 -0.04 0.14 0.05 -0.08 0.06 0.01 0.22 0.13 -0.00 0.19 0.11 0.08 0.14 0.11 -0.03 0.18 -0.08 0.03 0.21 -0.01 0.02 0.24 -0.02 -0.04 -0.05 0.07 0.01 0.02 -0.05 -0.01 0.02 -0.07 -0.01 0.02 -0.02 0.03 0.02 -0.04 0.03 0.02 -0.06 0.06 0.03 -0.06 0.06 0.05 -0.04 0.08 0.01 -0.08 -0.01 0.03 -0.06 -0.01 -0.03 0.02 -0.01 -0.01 -0.02 0.02 -0.07 0.03 -0.02 0.07 -0.08 -0.03 -0.00 0.01 -0.02 0.05 -0.04 -0.02 -0.09 0.07 -0.03 -0.04 0.30 -0.07 -0.02 0.07 0.07 0.04 -0.06 0.04 0.03 -0.06 0.05 0.07 -0.02 0.09 0.07 -0.05 0.04 0.04 -0.05 0.08 -0.01 -0.10 0.11 0.02 -0.08 0.06 0.01 -0.08 0.00 -0.03 -0.01 0.11 -0.26 -0.02 -0.00 0.02 -0.11 -0.02 0.10 -0.11 -0.03 0.07 -0.05 -0.00 -0.09 0.06 -0.06 -0.08 0.12 0.02 -0.13 0.08 -0.00 -0.12 0.33 -0.12 0.15 0.34 -0.01 -0.13 0.44 -0.02 -0.02 0.03 -0.11 0.02 0.05 -0.08 -0.05 0.11 0.01 0.03 0.02 0.00 -0.01 -0.04 -0.00 -0.11 -0.09 -0.03 -0.03 0.01 0.06 0.05 -0.10 -0.03 0.02 0.02 -0.04 -0.00 0.06 -0.01 0.03 0.03 -0.03 0.00 0.15 -0.00 -0.07 -0.06 0.06 0.06 -0.08 0.06 0.02 -0.10 -0.03 0.02 0.05 -0.05 -0.12 0.00 0.00 -0.00 -0.01 -0.05 -0.09 0.03 0.13 0.17 -0.14 0.01 0.06 0.11 -0.08 -0.08 0.12 -0.07 -0.05 0.05 0.05 0.08 -0.00 -0.02 0.02 -0.04 -0.03 0.00 0.07 0.03 0.09 0.04 -0.05 -0.02 0.17 -0.04 -0.02 0.17 0.01 0.05 0.16 0.10 0.06 -0.15 0.00 0.00 0.05 -0.09 0.04 0.05 -0.09 -0.18 0.03 -0.10 -0.14 0.08 0.17 0.20 -0.19 0.16 0.15 -0.20 0.12 0.26 -0.08 0.01 0.10 0.15 -0.02 0.08 0.12 0.06 0.04 0.12 -0.10 -0.07 0.21 -0.11 -0.17 0.07 -0.08 -0.06 0.15 -0.05 -0.01 0.04 0.02 -0.02 0.02 -0.03 -0.03 -0.04 -0.04 -0.03 0.09 0.07 -0.02 0.04 0.06 -0.02 0.00 0.08 -0.00 -0.03 0.10 0.02 -0.08 0.10 -0.03 -0.02 -0.03 0.01 -0.05 -0.02 -0.00 -0.01 -0.02 -0.00 -0.04 -0.05 0.10 0.15 -0.04 0.04 -0.06 -0.03 0.01 -0.01 -0.04 0.04 -0.04 -0.01 -0.03 0.02 -0.00 0.06 -0.14 -0.08 -0.03 0.07 0.04 0.02 -0.03 0.19 0.01 -0.03 0.08 0.04 -0.08 0.11 0.04 -0.11 0.13 -0.02 -0.08 0.08 -0.03 0.02 0.10 -0.01 -0.06 0.15 -0.06 -0.02 -0.01 -0.02 -0.03 -0.06 0.37 0.21 -0.07 -0.03 0.37 -0.04 0.05 -0.08 -0.05 0.05 -0.05 0.00 -0.03 0.01 -0.04 -0.03 0.05 0.01 -0.05 0.03 -0.01 0.17 -0.08 0.01 -0.20 -0.20 0.03 0.19 -0.36 -0.05 -0.03 0.07 -0.13 -0.02 0.04 -0.10 -0.06 0.11 -0.01 0.00 -0.02 -0.04 -0.04 -0.01 -0.02 -0.03 0.02 -0.01 -0.05 -0.03 -0.08 -0.05 -0.02 -0.03 -0.03 0.01 0.10 0.01 0.03 0.07 0.09 0.15 0.15 -0.06 -0.07 -0.02 -0.03 0.02 -0.02 -0.02 0.00 -0.02 -0.02 0.01 -0.05 0.08 -0.08 -0.02 -0.04 0.03 -0.02 -0.02 0.00 -0.02 -0.03 0.02 -0.02 -0.00 -0.01 0.09 0.23 0.03 0.01 0.03 -0.04 0.18 0.02 0.05 -0.08 -0.01 0.02 0.04 0.14 0.21 0.17 0.11 0.18 -0.01 0.09 0.14 0.17 -0.11 -0.14 0.25 -0.03 -0.07 0.08 -0.10 -0.09 -0.02 -0.02 0.01 -0.10 -0.04 -0.11 -0.15 0.18 -0.19 -0.02 -0.05 0.03 -0.02 -0.04 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.02 -0.03 0.01 -0.01 0.06 0.32 -0.02 0.14 0.35 0.06 0.18 0.12 0.14 -0.02 0.03 -0.05 0.03 0.03 -0.03 0.01 0.06 -0.07 -0.01 0.03 -0.02 0.00 -0.04 -0.00 -0.01 0.05 0.02 0.04 -0.07 -0.03 -0.07 -0.07 0.01 0.06 -0.02 -0.01 -0.03 -0.06 0.02 0.03 -0.06 -0.11 -0.04 -0.02 0.21 -0.00 0.06 -0.00 -0.02 0.02 0.00 -0.02 0.03 0.01 0.01 0.00 -0.10 0.02 0.10 -0.04 -0.00 0.05 -0.03 0.02 0.10 -0.05 -0.04 -0.03 0.03 0.11 0.11 0.02 -0.04 -0.11 0.08 -0.15 -0.12 -0.01 -0.03 -0.05 0.01 0.03 -0.09 -0.23 -0.04 -0.09 -0.11 0.14 -0.01 -0.10 -0.08 -0.03 0.30 -0.11 -0.06 0.24 0.08 0.06 0.24 -0.04 -0.00 0.04 -0.03 -0.12 -0.12 -0.05 0.09 -0.20 0.03 0.12 -0.06 0.04 0.12 -0.08 -0.06 -0.04 0.05 -0.06 -0.01 0.07 -0.04 -0.06 0.01 0.08 0.16 -0.04 0.16 0.23 0.05 0.16 0.02 0.13 0.04 -0.09 0.15 -0.11 -0.14 0.02 -0.06 -0.18 0.12 -0.04 -0.10 0.09 0.00 -0.00 -0.01 -0.00 0.03 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.02 -0.01 -0.03 0.05 0.02 -0.17 0.02 -0.02 0.13 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.04 -0.02 0.00 0.01 -0.02 -0.02 -0.04 0.04 -0.02 -0.05 0.05 -0.03 -0.07 0.07 0.00 0.04 -0.02 0.03 0.04 0.01 0.05 0.21 -0.14 -0.14 -0.03 -0.05 0.09 0.01 -0.03 0.02 0.03 -0.25 0.02 0.02 -0.20 0.17 0.02 -0.16 -0.04 -0.04 0.23 -0.02 -0.03 0.12 0.14 0.01 0.15 0.02 0.09 -0.06 -0.01 -0.01 -0.02 -0.02 0.03 -0.04 -0.03 -0.06 0.06 -0.05 -0.12 0.10 0.03 0.11 -0.07 -0.05 -0.00 -0.05 0.05 0.04 0.05 0.02 0.06 -0.00 0.04 0.06 0.01 0.05 0.02 0.03 -0.02 0.17 -0.35 0.17 0.35 -0.02 0.08 0.30 -0.21 0.05 0.06 -0.05 -0.03 0.02 -0.00 0.01 -0.05 0.02 -0.05 0.17 -0.04 0.05 0.02 0.04 -0.14 -0.04 -0.03 -0.04 0.00 -0.03 0.07 0.16 -0.15 0.11 -0.12 0.11 0.01 -0.05 0.03 0.01 -0.05 0.03 0.01 -0.06 0.04 -0.03 0.04 -0.05 0.01 -0.05 0.03 0.02 -0.02 0.01 0.02 -0.03 0.02 0.01 -0.07 0.05 -0.12 -0.02 -0.01 0.02 -0.04 0.03 -0.17 -0.00 -0.05 -0.25 -0.08 0.01 -0.04 0.26 -0.18 0.15 0.22 -0.20 0.16 0.12 -0.14 0.03 -0.25 0.19 0.18 -0.10 0.11 0.24 -0.11 0.13 0.01 -0.08 0.05 -0.01 0.01 -0.06 0.04 0.04 -0.08 0.01 -0.06 0.04 0.02 -0.02 0.01 -0.00 -0.12 0.08 0.03 -0.04 0.08 -0.01 -0.08 0.01 -0.10 -0.12 -0.02 -0.14 0.02 -0.01 -0.19 -0.02 0.02 -0.00 -0.03 0.11 0.01 -0.12 -0.00 0.02 -0.03 0.02 -0.03 -0.08 0.06 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.03 0.17 -0.05 0.06 -0.09 0.11 0.01 -0.06 -0.08 0.03 -0.09 0.05 -0.01 -0.05 0.17 0.01 -0.08 0.07 0.01 0.04 -0.03 0.01 0.05 -0.04 0.01 0.04 -0.03 -0.00 0.05 -0.05 0.02 0.09 -0.07 0.01 0.04 -0.03 0.02 0.09 -0.07 0.02 0.08 -0.07 -0.09 -0.01 -0.02 -0.00 0.02 -0.02 0.09 -0.16 0.04 -0.52 -0.20 0.07 0.01 -0.07 0.11 0.00 -0.11 0.30 -0.07 0.09 0.18 0.05 -0.13 -0.02 0.05 -0.13 0.19 -0.06 0.03 0.08 0.01 0.03 -0.03 0.02 0.04 -0.05 0.05 0.04 -0.06 0.03 0.11 -0.09 0.03 0.10 -0.08 0.04 0.13 -0.10 -0.01 0.05 -0.10 0.05 0.09 -0.02 -0.07 -0.09 -0.01 -0.13 0.01 -0.02 -0.15 0.00 -0.01 0.08 0.01 -0.12 -0.04 0.14 -0.00 -0.02 -0.04 0.03 -0.01 0.09 -0.06 0.03 0.01 -0.06 -0.00 0.09 -0.05 -0.01 0.09 -0.06 0.00 -0.06 0.04 0.21 0.04 -0.13 0.11 -0.03 -0.01 0.06 -0.10 0.05 0.01 0.08 0.07 -0.02 0.01 -0.01 -0.04 -0.05 0.03 -0.03 0.01 -0.01 0.02 0.05 0.02 -0.06 -0.11 0.08 -0.05 -0.07 0.05 -0.07 -0.15 0.11 -0.05 -0.07 0.05 -0.04 -0.00 0.01 -0.05 0.02 0.01 0.14 -0.12 -0.02 -0.30 -0.10 0.00 0.15 -0.21 -0.05 -0.04 -0.20 0.18 0.03 0.06 0.07 0.05 0.11 -0.00 -0.06 -0.01 0.20 -0.05 0.23 0.09 -0.02 0.06 -0.04 0.08 0.11 0.03 0.03 0.01 0.08 -0.07 -0.16 0.12 -0.10 -0.22 0.16 -0.06 -0.10 0.07 -0.04 -0.05 0.08 -0.06 -0.09 0.02 -0.01 -0.02 0.10 -0.12 -0.06 -0.01 -0.03 0.05 -0.07 -0.21 0.02 0.11 0.05 -0.14 0.01 -0.01 0.16 -0.08 -0.04 0.02 0.00 0.04 0.02 0.07 -0.02 -0.03 -0.01 0.05 0.05 0.07 0.15 0.04 0.10 0.03 0.01 0.07 0.01 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 -0.01 -0.02 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.04 0.01 -0.06 -0.17 -0.03 -0.04 -0.03 -0.04 -0.03 -0.03 -0.04 -0.04 -0.02 -0.02 -0.03 -0.03 0.04 -0.01 -0.06 -0.13 0.05 0.02 0.02 0.05 0.03 0.19 0.04 0.02 0.02 -0.02 0.03 0.00 -0.00 -0.03 0.01 -0.06 0.00 0.00 0.06 0.01 -0.02 0.04 -0.06 0.01 -0.02 -0.02 -0.03 -0.02 -0.04 -0.12 -0.27 -0.22 0.10 0.05 -0.39 -0.04 -0.04 -0.03 -0.05 -0.04 -0.01 -0.02 -0.04 -0.03 -0.01 -0.02 -0.03 -0.02 -0.02 -0.04 -0.02 -0.12 -0.37 0.28 0.26 0.00 -0.13 -0.15 0.23 -0.18 0.05 0.01 -0.14 0.03 -0.00 -0.12 0.11 0.05 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.03 -0.00 0.00 0.04 0.02 -0.00 0.02 0.02 -0.01 0.02 -0.01 -0.03 0.00 0.03 0.00 -0.00 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.06 0.04 -0.01 0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.02 0.05 -0.04 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.11 -0.03 0.04 0.02 -0.01 -0.01 0.01 0.00 -0.06 0.03 -0.03 -0.03 0.01 0.05 0.00 -0.01 0.03 0.00 0.01 0.04 0.00 -0.02 -0.08 0.05 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.02 0.04 -0.04 0.01 0.03 -0.03 -0.09 -0.34 0.25 0.54 0.29 -0.04 -0.34 0.30 -0.40 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.00 0.01 0.01 0.00 -0.02 -0.02 0.03 0.00 -0.01 -0.00 0.02 -0.03 0.01 -0.02 0.04 -0.00 -0.04 0.01 0.08 -0.04 0.04 -0.02 -0.01 0.13 0.00 -0.01 -0.11 -0.06 -0.02 -0.05 -0.07 -0.00 -0.06 0.02 0.07 0.00 -0.12 0.02 0.00 0.08 -0.01 -0.03 0.02 0.03 -0.01 0.06 -0.00 0.05 -0.01 0.03 -0.02 0.03 0.03 -0.04 0.00 0.03 -0.03 -0.01 0.05 -0.05 0.00 0.03 0.06 -0.01 0.00 0.01 -0.02 -0.02 -0.02 -0.11 -0.01 0.51 0.15 -0.19 -0.08 0.04 0.05 0.00 0.01 0.15 -0.09 0.10 0.08 -0.01 -0.19 0.00 0.07 -0.11 0.04 0.01 -0.11 0.02 -0.02 0.09 -0.01 0.07 0.03 0.03 0.03 -0.03 0.06 -0.02 0.02 0.04 -0.03 -0.04 0.07 -0.15 -0.25 0.23 0.23 0.16 0.07 -0.26 0.09 -0.23 0.07 0.03 0.06 0.02 -0.06 -0.01 0.11 0.02 -0.06 -0.03 -0.02 0.01 0.06 -0.06 -0.00 0.03 0.01 -0.08 -0.03 -0.01 -0.03 -0.01 -0.02 -0.01 -0.04 -0.08 -0.07 -0.07 -0.02 0.05 0.09 0.03 -0.03 0.08 0.02 -0.00 0.05 0.00 0.00 0.03 -0.04 -0.00 0.01 0.04 0.01 -0.03 0.01 -0.00 0.01 0.06 0.06 0.01 0.03 0.02 -0.11 -0.02 -0.06 -0.07 0.03 0.02 -0.02 0.07 0.07 -0.05 0.06 0.06 0.05 0.05 0.11 -0.09 0.01 -0.03 0.23 -0.12 -0.06 0.05 -0.01 -0.00 0.14 0.05 -0.02 0.07 -0.09 -0.04 -0.02 -0.07 0.02 0.04 -0.01 0.00 0.01 0.09 0.03 -0.04 0.03 -0.01 0.02 0.04 0.01 0.04 0.01 0.01 -0.18 -0.11 -0.08 -0.08 0.04 -0.16 -0.10 0.01 0.01 -0.06 0.05 0.07 0.06 -0.00 0.11 0.06 0.08 0.14 0.04 0.05 0.09 -0.13 -0.07 -0.27 0.11 0.19 0.02 -0.23 -0.07 0.18 0.32 -0.10 -0.00 0.30 -0.09 -0.00 0.22 -0.24 -0.20 0.04 -0.02 0.03 -0.02 -0.01 0.02 -0.01 -0.02 0.02 -0.03 -0.01 0.03 -0.06 -0.02 0.02 -0.01 -0.00 0.03 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.02 0.05 -0.06 0.06 0.09 -0.10 0.07 0.18 -0.16 -0.04 0.00 0.00 0.01 -0.07 0.02 0.05 0.04 -0.07 0.02 -0.03 -0.02 -0.01 -0.13 0.07 -0.04 0.01 -0.00 0.00 0.02 0.02 -0.00 0.03 0.02 -0.07 -0.02 0.04 0.02 -0.04 -0.09 -0.06 -0.05 0.09 0.02 0.12 0.03 -0.03 0.06 0.04 -0.05 0.04 -0.09 0.02 -0.06 -0.02 0.09 0.22 -0.19 -0.06 -0.01 -0.00 -0.04 0.01 -0.02 -0.01 -0.19 0.12 -0.01 -0.11 0.04 -0.11 -0.46 0.31 0.16 0.09 0.30 -0.14 -0.22 -0.24 -0.06 -0.03 -0.10 0.04 0.07 0.01 -0.11 -0.02 0.07 -0.01 0.02 -0.01 -0.01 0.03 0.02 0.00 0.04 0.05 0.06 0.00 0.02 -0.02 0.01 -0.02 0.01 0.09 0.00 -0.05 -0.01 0.03 -0.03 -0.02 0.00 0.01 -0.01 -0.03 0.01 -0.02 -0.02 -0.00 -0.01 0.02 0.01 -0.02 0.01 0.01 0.00 0.01 0.00 -0.04 0.01 -0.01 -0.04 0.03 -0.08 0.01 0.01 0.04 0.01 -0.02 0.03 -0.04 -0.00 0.04 -0.02 -0.02 -0.01 0.01 -0.05 -0.09 0.01 -0.00 -0.01 0.03 0.03 0.03 -0.06 -0.03 0.53 0.18 -0.17 0.08 -0.14 -0.20 -0.13 -0.17 0.27 0.02 0.29 0.07 -0.04 0.05 0.16 -0.07 0.03 -0.14 0.15 -0.13 0.01 -0.01 -0.04 0.04 -0.10 0.00 0.00 -0.07 0.03 -0.02 0.08 0.06 -0.04 0.05 -0.00 -0.04 -0.00 0.09 -0.10 -0.03 -0.05 -0.12 0.01 0.03 0.00 -0.11 -0.08 -0.20 0.07 0.13 0.03 -0.23 -0.03 0.15 -0.04 0.02 0.03 -0.02 0.01 0.02 -0.00 0.06 0.06 0.03 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.04 -0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.03 0.00 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.04 0.01 0.01 0.02 0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.01 -0.00 0.00 0.01 0.02 0.01 -0.03 -0.01 0.19 0.06 -0.07 -0.09 0.15 0.30 0.18 0.18 -0.27 -0.07 -0.37 -0.06 0.09 -0.15 -0.29 0.13 -0.12 0.38 -0.27 0.32 0.04 0.01 0.02 -0.01 -0.05 0.01 0.01 -0.04 0.01 0.01 0.03 0.01 -0.00 0.01 -0.02 -0.00 -0.02 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.06 -0.04 -0.13 0.08 0.08 0.02 -0.12 -0.02 0.09 -0.04 0.01 0.03 0.03 -0.02 0.02 0.02 0.05 0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.04 0.03 -0.04 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.05 -0.01 0.02 -0.00 -0.01 0.01 0.03 -0.01 0.00 -0.01 -0.00 -0.04 0.07 0.01 0.02 -0.02 0.01 -0.00 0.01 -0.07 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.03 -0.00 0.02 -0.01 -0.01 0.04 0.01 -0.02 0.02 -0.03 0.00 -0.00 -0.03 -0.01 0.01 -0.03 -0.00 0.02 -0.02 -0.03 0.02 -0.02 0.05 -0.02 0.04 0.01 -0.02 0.02 0.03 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.07 0.10 0.03 0.02 -0.01 -0.12 0.00 0.01 -0.07 -0.02 -0.03 -0.08 -0.04 -0.07 -0.01 0.00 0.01 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 0.48 0.06 -0.20 -0.40 0.39 -0.12 -0.16 -0.41 0.35 -0.02 0.01 -0.02 -0.01 0.02 0.02 -0.01 0.06 -0.00 0.02 0.01 0.01 -0.06 -0.08 0.12 -0.03 -0.00 -0.01 -0.02 0.01 -0.03 -0.01 0.08 -0.00 -0.03 0.03 -0.00 -0.01 -0.04 -0.06 0.01 -0.02 -0.00 0.00 -0.05 -0.05 0.03 -0.01 0.00 -0.03 -0.05 -0.04 -0.02 -0.01 0.01 -0.04 -0.02 -0.00 0.17 0.01 0.07 0.03 -0.01 0.00 0.02 -0.02 -0.03 -0.02 -0.01 -0.03 0.28 0.08 -0.09 -0.01 0.05 -0.14 -0.03 0.01 0.14 0.01 0.25 0.02 0.02 -0.03 -0.16 0.02 -0.04 0.18 -0.16 0.20 0.00 0.04 -0.06 -0.07 0.03 -0.01 0.00 0.03 -0.01 -0.00 -0.06 -0.04 -0.07 -0.05 0.00 -0.00 0.28 -0.04 -0.00 0.17 0.05 0.13 0.19 0.07 0.16 0.04 0.02 0.05 0.00 -0.04 -0.01 0.07 0.00 -0.04 0.34 0.01 -0.13 -0.19 0.20 -0.09 -0.06 -0.31 0.15 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.03 0.01 0.01 0.02 0.02 0.01 0.02 0.01 -0.03 0.02 0.00 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.09 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.05 0.01 0.00 0.02 0.00 0.01 0.02 0.00 0.02 0.28 0.12 -0.06 -0.02 0.04 0.20 0.08 0.07 -0.14 -0.04 -0.24 -0.02 -0.04 0.11 0.17 -0.08 0.06 -0.13 0.12 -0.10 0.02 0.01 0.00 -0.02 -0.07 -0.10 -0.11 -0.02 0.04 -0.17 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.04 0.14 0.45 -0.45 -0.18 -0.05 0.24 0.09 -0.27 0.03 0.00 0.01 0.02 0.01 0.01 0.02 -0.01 0.01 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.04 0.00 -0.01 -0.03 0.02 0.05 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.06 -0.03 -0.02 0.04 -0.02 -0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.03 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.07 -0.01 -0.04 0.01 0.00 -0.01 0.04 0.00 0.03 -0.00 0.01 -0.03 -0.01 -0.03 -0.00 0.07 -0.06 -0.32 -0.11 -0.10 0.22 0.10 0.38 0.02 0.08 -0.07 -0.31 0.09 -0.07 0.28 -0.27 0.30 -0.02 -0.01 -0.00 0.03 -0.06 -0.08 -0.05 -0.02 -0.00 -0.09 0.01 0.00 0.01 0.01 0.01 -0.02 -0.12 0.02 -0.01 -0.07 -0.03 -0.07 -0.08 -0.03 -0.08 0.04 0.12 0.21 -0.16 -0.11 -0.04 0.19 0.03 -0.15 -0.06 -0.00 0.07 0.12 -0.07 0.06 0.07 0.09 -0.06 0.03 0.07 0.08 0.00 0.00 -0.00 -0.04 0.01 -0.05 0.02 0.00 -0.01 -0.01 -0.05 0.07 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.02 0.05 0.02 -0.02 0.01 0.00 -0.04 0.00 -0.08 -0.03 -0.05 -0.02 -0.03 -0.02 -0.04 0.05 -0.01 0.04 -0.04 -0.01 -0.07 -0.02 -0.05 0.01 -0.06 -0.05 -0.02 -0.11 -0.03 -0.11 0.07 -0.01 -0.00 0.22 0.01 0.09 -0.03 0.01 0.00 -0.23 -0.06 0.04 -0.08 0.14 0.13 0.08 0.13 -0.06 -0.06 -0.06 -0.00 -0.07 0.09 0.17 -0.10 0.06 -0.17 0.12 -0.14 0.00 -0.01 -0.02 -0.06 0.07 0.03 0.05 0.04 -0.04 0.08 -0.04 0.01 -0.09 -0.05 -0.06 -0.02 -0.18 0.04 -0.08 -0.11 -0.08 -0.19 -0.12 -0.04 -0.13 0.04 -0.02 -0.15 0.22 0.04 0.01 0.00 -0.04 0.07 0.43 0.03 0.11 0.21 0.10 0.12 0.18 -0.23 0.02 0.02 -0.03 -0.03 0.01 -0.07 -0.06 0.02 -0.06 -0.03 -0.02 -0.05 -0.04 0.09 -0.16 0.09 0.00 -0.01 -0.04 -0.01 0.04 -0.02 0.01 0.18 0.02 -0.10 0.15 0.01 0.02 0.01 0.05 0.01 0.02 0.03 0.02 0.02 0.06 -0.02 -0.01 0.02 0.02 0.02 0.05 0.03 0.02 0.01 0.03 0.03 0.02 -0.04 0.02 0.01 0.00 -0.00 0.00 -0.08 0.00 -0.03 -0.00 0.01 -0.03 0.01 0.02 -0.05 -0.13 0.35 0.14 0.23 0.29 -0.03 -0.04 0.09 0.00 -0.13 0.39 0.22 -0.36 0.15 -0.18 0.04 0.05 0.01 0.01 0.02 0.07 0.02 0.04 0.04 -0.05 -0.03 0.07 0.03 0.01 0.07 0.03 0.03 0.02 -0.07 0.04 0.03 -0.04 0.00 -0.01 -0.04 -0.00 -0.02 -0.02 -0.02 -0.11 0.10 0.04 0.01 -0.06 -0.02 0.07 -0.15 -0.01 -0.05 -0.11 -0.02 -0.05 -0.08 0.09 0.04 -0.07 0.00 0.04 0.02 0.00 -0.01 0.03 -0.06 0.01 0.05 0.10 -0.07 -0.08 -0.04 0.00 -0.01 -0.01 0.02 0.03 0.00 -0.00 0.02 -0.03 0.00 0.01 0.04 0.02 -0.01 -0.12 0.06 0.01 0.05 -0.06 -0.02 -0.07 0.03 0.09 0.07 0.01 -0.05 -0.10 0.07 0.01 0.14 -0.10 -0.00 0.08 -0.05 -0.04 -0.02 -0.03 -0.01 -0.01 0.02 0.05 -0.02 0.02 0.04 -0.01 -0.01 0.64 0.23 -0.16 0.05 -0.06 0.00 -0.02 -0.04 -0.00 0.02 -0.03 -0.00 0.02 0.06 0.00 -0.03 0.01 0.05 -0.01 0.09 0.02 -0.04 -0.11 0.06 0.16 0.12 0.02 0.10 0.02 0.07 -0.09 -0.17 0.10 0.02 0.09 -0.07 -0.09 -0.05 0.03 -0.06 -0.01 0.02 -0.04 -0.10 -0.10 0.01 -0.14 -0.04 0.01 0.04 0.03 -0.14 0.00 0.06 -0.07 -0.02 0.09 0.22 -0.11 0.10 0.09 0.08 -0.18 -0.02 0.04 -0.03 0.05 -0.07 0.02 0.03 -0.13 -0.02 0.06 0.06 -0.06 -0.09 -0.07 -0.05 -0.05 -0.03 0.16 0.01 0.01 0.10 0.06 -0.01 -0.03 -0.04 0.04 -0.03 0.06 0.09 -0.06 -0.00 -0.06 0.05 0.05 0.08 -0.04 0.06 0.11 -0.04 0.03 0.13 -0.07 -0.05 -0.14 0.13 -0.02 -0.05 0.07 -0.05 -0.00 -0.03 -0.11 0.01 0.02 -0.01 0.00 -0.02 -0.00 0.08 0.10 0.34 0.15 0.04 0.08 -0.06 -0.20 -0.05 -0.05 -0.03 0.23 0.06 -0.01 0.05 0.09 -0.18 -0.02 0.03 0.02 -0.22 0.06 -0.05 0.05 0.14 -0.07 0.09 0.13 -0.03 0.06 0.09 0.00 0.03 0.20 -0.13 -0.02 -0.05 0.07 -0.10 0.08 -0.03 -0.03 -0.05 -0.13 -0.07 0.03 -0.04 -0.04 -0.21 0.05 -0.21 0.06 0.03 -0.27 0.05 0.05 0.11 0.01 -0.03 -0.10 0.07 -0.05 -0.05 -0.11 0.06 0.16 -0.07 -0.04 -0.06 0.06 -0.01 -0.09 -0.17 -0.14 -0.03 0.11 -0.02 -0.08 -0.03 0.10 -0.03 0.05 -0.01 0.01 0.05 -0.03 -0.05 -0.09 0.00 0.09 -0.00 0.03 -0.08 0.01 -0.03 0.01 0.06 0.09 0.02 0.04 0.04 0.06 -0.05 0.03 -0.07 0.02 -0.04 0.06 0.01 0.08 -0.04 0.02 0.02 -0.09 0.06 0.04 0.13 -0.03 -0.00 -0.06 0.00 -0.02 0.02 0.04 -0.03 0.32 0.17 -0.11 0.08 -0.21 0.05 -0.19 -0.14 -0.02 -0.12 -0.12 -0.01 0.04 -0.13 0.04 0.18 0.00 0.08 0.15 0.04 0.04 0.09 0.00 0.01 0.10 -0.04 0.03 0.09 -0.07 0.04 -0.06 0.04 -0.04 -0.12 0.06 0.05 -0.16 0.11 0.08 -0.10 0.02 -0.01 -0.10 0.03 -0.00 0.09 0.10 -0.06 0.24 -0.05 -0.01 0.22 -0.05 -0.02 -0.15 -0.02 -0.10 -0.18 -0.01 -0.11 -0.06 0.13 0.18 0.06 -0.03 0.01 -0.03 -0.03 -0.07 -0.04 0.15 -0.02 0.00 -0.05 -0.12 0.14 -0.07 0.05 -0.13 0.04 0.14 0.01 0.09 0.20 0.07 -0.09 -0.04 0.03 0.03 -0.03 -0.05 0.01 -0.01 -0.04 0.03 -0.01 -0.07 -0.05 0.02 0.00 0.02 0.01 -0.03 -0.04 -0.00 0.02 0.05 -0.06 -0.01 -0.01 -0.02 0.01 0.03 0.04 -0.02 0.01 0.01 0.01 0.01 0.02 -0.01 0.16 0.20 -0.27 0.18 0.15 0.18 -0.24 -0.21 -0.22 -0.13 -0.20 0.33 -0.14 -0.03 0.10 0.04 -0.17 0.15 0.10 -0.07 -0.16 -0.08 -0.08 -0.07 -0.10 0.05 0.09 0.11 0.03 -0.06 -0.02 0.12 -0.02 -0.06 0.02 -0.04 -0.04 0.00 0.07 -0.02 0.01 0.02 0.06 0.09 0.03 0.05 0.08 -0.02 -0.06 -0.05 0.01 0.04 0.02 -0.09 0.00 0.05 -0.02 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.04 0.04 0.12 -0.05 -0.00 0.02 -0.04 0.07 -0.07 0.07 0.00 0.04 0.07 0.02 -0.03 0.09 -0.13 0.06 -0.08 -0.00 0.02 -0.16 0.03 0.12 0.08 0.01 -0.15 -0.04 -0.03 -0.10 -0.01 -0.05 -0.05 0.07 0.02 -0.09 -0.05 0.01 0.07 0.05 -0.02 -0.08 -0.04 -0.05 0.02 0.06 -0.02 -0.06 -0.01 -0.01 -0.04 0.07 0.07 -0.01 -0.00 0.00 0.00 0.01 0.01 0.02 -0.19 0.03 0.08 -0.11 0.00 -0.10 0.28 -0.07 0.35 0.16 0.03 0.24 0.12 0.03 -0.05 0.20 -0.07 -0.32 -0.06 -0.11 -0.26 -0.09 -0.06 -0.05 -0.15 0.04 0.05 0.03 -0.02 0.08 0.04 -0.02 -0.08 -0.06 -0.04 -0.14 -0.03 0.04 0.00 0.03 0.06 -0.05 0.09 0.12 -0.03 0.06 0.09 0.02 -0.09 0.04 -0.07 0.00 0.00 -0.06 0.02 -0.00 -0.06 -0.01 -0.03 -0.05 -0.00 -0.03 0.01 0.08 0.11 -0.02 0.02 0.01 -0.09 -0.03 -0.00 -0.01 -0.00 0.10 -0.10 0.14 -0.03 0.04 0.05 -0.06 -0.14 -0.09 -0.03 0.11 -0.05 -0.01 0.13 -0.06 0.02 -0.02 0.11 0.02 -0.01 0.01 0.04 -0.04 -0.06 -0.01 -0.01 0.08 -0.06 -0.01 -0.09 0.05 0.04 0.01 0.01 -0.04 -0.10 0.01 0.04 0.02 -0.06 0.05 -0.01 0.00 0.13 -0.03 -0.00 0.02 0.01 0.01 0.16 -0.06 -0.01 0.15 0.03 -0.11 0.15 -0.09 0.01 0.08 -0.06 -0.02 0.14 -0.09 0.01 0.03 0.35 0.09 -0.29 0.03 0.01 -0.00 0.19 0.03 -0.02 0.21 -0.13 0.04 -0.07 0.05 0.03 -0.11 0.06 0.07 0.04 0.02 0.11 0.09 -0.14 0.13 -0.05 -0.05 0.09 0.01 0.01 0.05 0.06 0.07 0.05 0.21 -0.09 0.30 -0.07 -0.01 0.28 -0.07 -0.02 0.04 0.01 0.04 0.04 0.00 0.03 0.02 -0.02 -0.03 0.04 -0.01 -0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 0.06 -0.07 -0.04 0.04 0.01 0.01 0.04 0.01 -0.00 -0.02 0.02 -0.03 -0.04 0.01 -0.00 0.02 -0.01 0.01 -0.05 -0.07 0.03 -0.08 -0.12 0.11 -0.01 0.12 -0.11 0.04 0.06 -0.02 -0.05 -0.13 0.06 -0.03 -0.09 0.06 0.03 0.16 -0.13 -0.01 0.03 0.03 -0.05 0.01 0.01 0.01 0.00 0.01 -0.02 0.02 -0.03 -0.01 -0.03 0.01 -0.03 0.01 0.04 -0.03 0.01 0.03 -0.10 0.02 -0.00 -0.01 -0.07 0.02 0.06 -0.00 0.03 0.06 0.01 0.02 0.08 0.37 -0.32 0.06 0.10 -0.01 -0.00 0.04 0.03 -0.07 -0.17 0.09 0.10 0.45 -0.34 0.04 0.08 -0.04 0.08 0.00 -0.09 -0.06 0.20 0.12 -0.00 -0.15 0.03 -0.13 0.04 0.01 -0.17 0.04 0.03 -0.04 -0.00 0.03 0.02 -0.04 -0.00 0.02 0.06 0.00 -0.04 0.01 -0.00 0.02 0.03 -0.05 0.03 0.03 -0.08 -0.08 0.10 0.06 -0.06 -0.04 0.02 0.09 0.07 0.03 -0.06 -0.05 0.17 0.06 0.03 -0.02 -0.09 -0.12 -0.05 0.03 -0.02 0.01 0.03 -0.06 0.06 0.07 0.02 -0.01 -0.07 -0.08 0.02 -0.01 -0.06 0.06 0.01 0.00 0.03 0.03 0.08 -0.03 -0.01 -0.02 -0.04 0.06 -0.01 -0.01 -0.01 -0.01 -0.02 -0.08 -0.08 0.16 0.01 0.16 0.03 -0.07 0.13 -0.17 0.10 0.09 -0.12 0.32 0.01 0.00 -0.01 -0.09 -0.21 0.05 -0.01 -0.17 -0.31 -0.33 -0.12 0.10 0.11 -0.08 -0.09 -0.14 0.01 0.01 -0.05 -0.06 -0.03 -0.09 0.08 0.06 0.18 -0.10 -0.07 0.06 -0.02 0.02 -0.07 -0.15 -0.04 0.02 -0.05 -0.00 0.20 -0.04 0.15 -0.05 -0.02 0.22 -0.05 -0.04 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.02 0.01 0.01 -0.06 -0.05 -0.01 -0.05 -0.11 0.03 -0.02 0.07 -0.09 0.05 -0.01 -0.02 0.22 0.10 0.03 -0.08 0.02 0.03 -0.08 0.06 -0.01 -0.01 -0.08 -0.02 -0.05 0.08 0.09 -0.10 -0.00 -0.10 -0.12 0.06 0.04 0.03 0.01 0.00 0.05 0.09 0.05 -0.04 -0.08 -0.10 0.03 -0.10 -0.05 0.09 -0.00 0.04 0.03 -0.01 0.01 0.03 0.02 0.04 -0.11 0.01 0.02 0.30 0.16 -0.00 -0.13 0.11 -0.02 -0.02 0.07 -0.00 -0.07 0.07 -0.01 -0.03 -0.24 -0.09 0.20 -0.00 -0.04 -0.05 -0.17 -0.04 -0.24 0.08 0.11 0.11 0.06 0.02 0.02 -0.03 0.07 0.17 0.11 0.12 0.12 -0.18 -0.05 0.28 -0.16 -0.06 0.10 0.11 0.21 0.13 0.06 0.17 0.02 -0.00 -0.02 0.06 -0.00 0.01 0.03 -0.02 0.02 0.06 0.03 0.05 0.05 0.03 0.05 0.02 -0.02 -0.00 -0.01 0.01 0.00 -0.08 0.18 0.00 -0.04 -0.13 -0.08 0.09 -0.20 -0.06 -0.01 0.10 0.17 -0.07 0.01 -0.13 0.05 -0.14 0.06 0.17 -0.05 0.02 -0.10 -0.06 -0.01 -0.02 0.05 0.08 0.02 -0.03 -0.05 0.02 0.05 0.06 0.05 0.06 -0.02 -0.00 0.07 0.06 -0.01 -0.04 -0.03 0.01 -0.03 -0.03 0.07 -0.06 -0.04 -0.04 0.01 0.01 0.00 0.00 0.00 0.11 -0.24 0.05 -0.01 0.04 -0.15 0.07 0.03 -0.08 0.22 0.01 -0.06 0.36 -0.08 0.04 -0.01 0.16 -0.06 -0.25 -0.07 -0.10 -0.22 -0.14 -0.05 -0.05 0.08 0.09 0.08 0.13 -0.00 -0.05 0.03 0.07 0.08 0.09 0.11 0.07 -0.06 -0.04 0.11 -0.09 -0.06 0.07 -0.03 -0.00 0.08 -0.05 -0.02 0.01 -0.19 0.04 -0.14 0.05 0.01 -0.19 0.04 0.04 0.02 0.01 0.01 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.01 -0.01 -0.15 -0.01 0.01 0.02 0.04 0.20 -0.01 -0.03 -0.16 0.11 0.06 0.04 0.14 0.07 -0.02 -0.02 -0.02 0.03 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.01 -0.18 -0.03 0.12 0.12 0.01 0.10 -0.04 -0.09 0.01 0.01 0.01 0.03 0.00 -0.16 0.02 -0.01 0.15 -0.02 0.02 0.10 -0.07 0.00 -0.02 0.01 -0.00 0.01 -0.02 -0.02 -0.04 -0.02 -0.06 0.02 0.22 0.13 -0.05 -0.05 0.06 -0.02 0.05 0.04 -0.02 0.06 0.01 0.00 -0.01 -0.08 -0.06 0.04 -0.01 -0.05 -0.08 -0.12 -0.03 0.24 -0.06 -0.17 0.14 0.13 0.04 -0.06 -0.06 0.16 -0.07 0.14 -0.37 -0.12 0.10 0.11 -0.27 0.05 0.13 -0.16 -0.04 -0.02 -0.06 -0.21 -0.21 0.01 -0.02 -0.03 0.05 0.02 0.02 -0.02 -0.01 0.04 -0.03 -0.02 -0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.00 -0.02 0.02 0.01 0.07 0.08 -0.06 0.08 -0.10 0.01 -0.01 -0.03 0.06 -0.04 -0.03 0.04 -0.05 0.02 -0.05 0.00 -0.01 0.03 0.04 -0.02 0.00 -0.02 -0.01 -0.00 0.05 -0.15 0.01 -0.17 0.15 -0.02 -0.15 -0.04 -0.14 -0.04 -0.02 0.01 0.19 -0.07 -0.11 -0.02 -0.08 0.01 0.15 -0.06 0.01 -0.15 0.20 0.20 -0.01 0.00 -0.01 0.01 0.03 0.04 0.02 -0.06 0.03 -0.04 0.05 -0.06 0.03 -0.01 -0.02 0.02 -0.00 -0.04 0.10 -0.04 0.01 0.01 0.03 -0.02 -0.03 -0.00 -0.03 -0.06 -0.05 -0.02 -0.13 -0.01 -0.16 -0.08 -0.07 -0.01 -0.02 0.01 -0.06 0.21 0.06 -0.23 0.16 -0.01 -0.02 -0.03 0.04 0.17 -0.18 0.29 0.38 -0.10 0.16 0.24 -0.02 0.05 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.02 0.06 0.04 0.06 0.05 0.03 0.06 0.01 -0.03 -0.03 0.07 -0.02 -0.02 0.08 0.02 -0.04 0.03 0.05 0.02 0.00 0.01 0.07 -0.02 -0.05 -0.02 -0.03 0.00 -0.01 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.06 -0.20 0.21 0.04 0.12 -0.18 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.13 0.13 0.04 -0.12 -0.13 0.09 -0.14 0.03 -0.00 0.06 -0.06 -0.07 -0.01 0.00 -0.00 0.02 0.01 0.01 -0.01 0.01 0.01 -0.08 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.00 -0.02 0.02 -0.01 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.05 0.23 -0.08 -0.07 -0.07 -0.01 0.02 0.03 -0.07 -0.07 0.48 -0.26 -0.03 0.23 -0.18 0.06 -0.23 0.02 -0.06 0.05 0.21 0.14 -0.29 -0.15 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.00 -0.00 -0.03 -0.01 -0.02 0.02 0.06 0.08 0.09 -0.05 -0.02 0.05 0.06 -0.06 0.15 -0.12 0.27 -0.02 -0.02 -0.03 0.00 -0.01 0.03 0.00 0.03 -0.06 -0.00 0.00 0.02 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.15 0.08 -0.09 -0.13 -0.15 0.02 -0.08 -0.04 -0.15 -0.07 -0.04 0.02 -0.12 0.09 0.03 -0.13 0.16 -0.07 -0.15 0.08 0.10 0.00 -0.04 -0.03 -0.02 0.00 -0.00 0.03 0.03 0.05 0.01 -0.05 0.01 0.08 0.09 -0.09 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.06 -0.03 0.01 -0.00 -0.01 -0.02 0.00 0.00 -0.02 -0.04 -0.05 -0.01 -0.23 -0.09 -0.01 -0.04 -0.04 0.02 -0.06 -0.04 0.01 -0.40 -0.20 0.09 -0.19 -0.15 0.26 0.10 0.01 -0.15 0.12 -0.07 -0.17 -0.05 0.18 0.10 -0.05 0.11 -0.04 0.05 -0.01 -0.00 0.06 -0.02 -0.00 -0.03 0.01 -0.00 -0.04 0.03 0.00 0.03 0.10 0.17 -0.08 -0.12 -0.19 -0.03 -0.01 0.04 0.00 0.03 -0.10 -0.00 0.00 -0.04 -0.00 0.03 0.02 0.01 -0.02 0.04 0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.04 0.01 0.05 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.04 -0.04 0.05 -0.06 -0.03 0.07 0.07 0.09 0.08 0.03 -0.02 -0.03 -0.00 -0.00 0.00 0.15 0.25 0.39 -0.01 0.03 -0.01 -0.00 -0.05 0.05 -0.01 0.01 0.01 0.03 -0.00 0.03 -0.04 0.02 -0.00 -0.01 0.00 0.01 -0.02 -0.02 0.02 0.02 0.03 0.01 -0.03 -0.11 0.03 0.02 0.04 0.01 -0.02 -0.04 0.05 -0.01 -0.04 0.01 0.11 0.16 0.02 -0.01 -0.04 0.00 -0.02 -0.02 0.01 0.05 -0.11 -0.09 -0.01 0.03 -0.01 0.01 0.02 0.01 0.02 -0.02 0.01 -0.01 0.20 0.26 -0.01 0.19 0.26 0.14 0.31 0.47 -0.03 -0.03 -0.04 -0.02 -0.01 -0.02 -0.03 0.02 -0.01 0.01 0.00 0.07 0.01 -0.02 -0.02 -0.01 0.01 -0.03 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.17 0.14 -0.02 -0.15 0.13 0.05 0.11 -0.03 0.05 0.03 -0.01 0.03 0.10 -0.09 0.09 0.19 -0.16 -0.03 -0.13 0.06 -0.00 -0.02 0.03 0.02 -0.00 -0.00 0.03 0.05 0.08 0.00 -0.01 0.01 -0.03 0.03 -0.03 0.01 -0.01 -0.01 -0.03 0.00 -0.03 0.03 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.00 0.17 0.46 -0.32 -0.01 -0.03 -0.02 0.06 0.07 -0.07 0.12 0.31 -0.23 -0.07 -0.24 0.14 0.00 0.08 -0.03 0.11 -0.09 -0.18 -0.08 0.17 0.09 0.05 -0.11 0.03 -0.04 -0.02 -0.01 -0.06 0.03 -0.02 0.01 0.04 0.05 0.00 0.05 0.06 0.03 0.05 0.08 -0.04 -0.02 -0.05 -0.04 -0.01 -0.08 -0.03 -0.04 0.19 0.01 0.00 0.20 0.03 -0.07 -0.05 -0.03 0.05 -0.14 -0.02 0.04 0.07 -0.01 0.00 0.01 0.01 0.02 0.01 -0.03 0.09 -0.06 0.08 0.05 0.02 0.08 0.02 0.10 0.12 0.08 -0.01 -0.06 -0.04 -0.04 0.05 -0.11 0.03 -0.06 -0.04 -0.18 -0.02 0.05 0.05 0.05 -0.01 -0.00 0.03 0.05 0.08 0.03 -0.09 0.05 -0.03 0.15 -0.16 0.02 -0.04 -0.06 -0.12 0.02 -0.12 0.13 -0.08 0.01 0.03 0.00 -0.05 0.09 0.08 -0.07 -0.06 -0.10 -0.02 0.10 -0.21 0.23 -0.06 -0.14 -0.06 0.15 0.20 -0.22 -0.03 -0.24 0.18 -0.11 -0.10 -0.13 -0.08 0.08 0.09 -0.05 0.03 0.04 -0.01 -0.01 -0.01 0.13 -0.28 0.06 -0.09 -0.08 -0.02 -0.17 0.10 -0.06 0.02 0.04 0.06 0.01 0.04 0.06 0.03 0.03 0.06 0.04 0.01 0.03 -0.12 -0.05 -0.03 -0.05 0.01 -0.07 0.01 0.01 0.20 0.02 -0.03 -0.03 -0.01 0.02 -0.08 -0.01 0.02 0.04 -0.01 0.00 0.00 0.01 0.01 0.01 0.02 -0.00 -0.02 -0.08 -0.00 -0.06 -0.12 -0.07 -0.13 0.16 0.11 -0.02 0.11 -0.01 0.04 -0.07 0.06 0.08 0.14 0.15 0.25 0.06 -0.09 -0.10 0.07 -0.01 -0.00 -0.03 -0.04 -0.06 0.02 -0.04 0.03 -0.06 0.08 -0.08 0.01 -0.02 -0.03 -0.08 0.01 -0.07 0.07 -0.05 0.00 0.02 0.01 -0.03 0.06 0.05 -0.04 -0.03 -0.05 -0.01 -0.19 -0.06 -0.10 -0.03 -0.09 -0.07 0.17 0.21 -0.20 -0.03 -0.03 -0.03 0.14 0.16 0.25 0.09 -0.13 -0.12 0.05 -0.08 -0.07 0.07 -0.10 -0.09 0.17 -0.36 0.08 -0.12 -0.08 -0.02 -0.19 0.10 -0.05 -0.03 -0.04 -0.06 -0.03 -0.03 -0.06 -0.03 -0.01 -0.02 0.01 -0.00 0.01 -0.10 -0.02 -0.00 0.15 0.03 -0.08 0.02 0.00 0.01 0.01 0.01 0.02 0.02 0.01 0.07 0.01 -0.01 -0.04 0.03 -0.01 -0.00 -0.02 -0.03 -0.01 0.11 0.00 -0.01 -0.00 -0.01 -0.02 0.05 -0.02 -0.01 0.02 0.04 0.06 -0.05 0.01 0.06 -0.05 -0.01 -0.06 -0.07 -0.05 -0.04 -0.05 0.06 0.06 0.02 0.01 0.03 -0.00 -0.00 -0.00 -0.02 0.08 -0.03 -0.04 -0.02 0.09 0.02 0.01 0.06 0.10 -0.03 0.09 -0.08 0.04 -0.00 -0.05 -0.03 0.05 -0.09 -0.08 0.05 0.04 0.06 0.02 0.00 -0.01 0.02 0.04 -0.40 -0.05 -0.05 0.29 -0.30 -0.05 0.18 -0.11 0.07 0.09 -0.21 -0.03 0.04 0.05 -0.05 0.08 0.08 -0.05 0.08 0.08 0.02 -0.13 -0.11 0.12 -0.36 -0.06 -0.23 0.25 -0.22 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.04 -0.02 0.02 0.07 0.01 -0.03 -0.00 0.01 0.05 -0.00 0.01 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.02 -0.02 0.01 0.00 0.01 0.01 0.00 0.06 0.02 -0.02 -0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.01 -0.00 -0.06 -0.03 -0.02 0.05 -0.02 0.01 -0.04 -0.04 -0.05 0.00 -0.03 0.03 0.03 0.01 -0.02 -0.03 -0.00 -0.00 -0.00 0.01 -0.04 0.02 -0.01 0.01 -0.04 -0.01 -0.00 -0.03 -0.05 0.02 -0.05 0.04 -0.02 0.00 0.03 0.02 -0.02 0.04 0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.05 0.04 -0.08 0.43 0.04 0.13 -0.26 0.27 0.02 0.25 -0.18 0.10 0.22 -0.23 -0.01 0.03 0.02 -0.02 0.03 0.03 -0.03 0.04 0.04 0.07 -0.02 0.17 -0.19 0.37 0.06 0.18 -0.25 0.25 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.04 0.00 0.02 -0.05 -0.03 0.04 0.01 -0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.06 -0.01 0.00 0.04 -0.03 0.01 0.00 0.02 0.03 0.01 -0.02 0.06 -0.04 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.03 -0.01 -0.08 0.04 0.03 0.04 -0.01 -0.00 -0.07 0.07 0.02 -0.02 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 0.02 -0.08 0.03 0.03 0.01 -0.07 -0.03 -0.00 -0.06 -0.09 0.03 -0.08 0.07 -0.04 0.00 0.05 0.03 -0.04 0.08 0.07 -0.05 -0.04 -0.05 -0.01 -0.03 -0.12 0.09 0.04 -0.21 -0.02 -0.08 0.11 -0.12 0.15 0.43 -0.34 0.14 0.49 -0.33 0.01 -0.00 -0.02 0.03 -0.03 -0.05 0.00 -0.00 -0.02 -0.06 0.06 -0.10 0.11 -0.18 -0.03 -0.07 0.12 -0.12 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.04 -0.09 -0.07 -0.02 0.07 -0.04 0.00 0.04 0.01 -0.04 -0.00 0.00 0.06 0.15 0.02 0.01 -0.12 0.11 -0.03 -0.00 -0.09 -0.10 -0.03 -0.03 0.04 -0.03 0.00 0.01 0.01 -0.02 0.02 -0.00 0.03 0.02 -0.03 0.00 -0.05 0.00 0.04 0.02 0.01 0.01 -0.03 0.04 0.02 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.07 0.23 -0.09 -0.06 0.02 0.17 0.14 -0.02 0.20 0.28 -0.09 0.25 -0.21 0.09 -0.01 -0.19 -0.14 0.14 -0.23 -0.23 0.15 0.10 0.14 0.04 -0.03 -0.10 0.08 -0.03 0.13 -0.00 0.05 -0.04 0.05 0.09 0.19 -0.17 0.05 0.28 -0.16 0.01 -0.00 -0.02 0.03 -0.04 -0.05 0.01 -0.01 -0.03 0.07 -0.09 0.08 -0.09 0.12 0.01 0.03 -0.07 0.08 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.02 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.00 0.01 0.07 -0.05 0.00 0.01 -0.01 -0.04 -0.13 0.09 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.02 -0.02 0.06 -0.03 0.02 -0.02 -0.01 -0.00 0.01 -0.02 0.00 -0.04 -0.05 0.01 0.00 -0.01 0.01 -0.00 -0.02 0.00 0.21 0.72 -0.56 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 0.06 -0.05 0.00 0.02 -0.02 -0.02 -0.07 0.05 -0.09 0.06 0.12 0.07 -0.13 -0.06 -0.01 0.02 -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 -0.06 0.07 0.02 0.01 -0.03 0.10 0.02 -0.00 0.01 -0.02 -0.03 -0.04 0.07 -0.13 -0.04 0.18 -0.05 0.16 0.03 0.06 -0.15 -0.07 0.00 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.03 -0.05 0.03 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.07 0.03 0.00 -0.00 -0.00 -0.00 -0.02 0.12 -0.05 0.01 0.10 -0.15 0.47 -0.25 0.20 -0.17 -0.05 -0.04 0.06 -0.16 0.03 -0.29 -0.38 0.08 0.08 -0.01 0.03 0.00 -0.13 0.02 -0.05 -0.15 0.13 0.03 -0.05 0.03 0.08 -0.07 0.01 -0.00 -0.01 0.01 -0.01 -0.04 0.03 0.01 0.01 -0.02 0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.14 0.24 -0.06 0.06 0.02 0.00 0.07 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.01 -0.07 0.03 -0.02 0.01 0.27 0.05 0.08 0.01 -0.03 -0.02 0.01 0.01 0.05 0.02 -0.07 0.01 -0.06 -0.03 -0.03 0.06 0.01 -0.01 -0.05 0.02 -0.00 -0.02 0.01 0.01 -0.03 0.03 0.03 -0.03 -0.10 0.08 0.01 -0.03 -0.05 0.02 0.01 0.02 0.00 -0.00 0.01 0.02 -0.02 -0.02 -0.16 0.07 -0.01 0.01 -0.00 -0.00 0.03 -0.02 0.02 -0.07 0.00 0.07 -0.22 0.12 -0.09 0.14 0.01 0.05 -0.01 0.09 -0.01 0.09 0.15 0.00 -0.09 -0.05 0.02 0.04 0.10 -0.00 -0.04 0.06 0.02 0.06 -0.11 0.07 0.39 -0.17 -0.01 0.01 -0.04 -0.04 -0.06 0.07 0.01 0.04 -0.04 -0.04 0.02 -0.01 -0.01 0.03 -0.02 -0.01 -0.29 0.54 -0.10 0.08 0.13 0.00 0.17 -0.03 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.07 -0.01 -0.01 0.02 -0.08 0.06 -0.02 0.08 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.22 0.05 0.03 0.01 -0.01 -0.00 -0.30 0.17 -0.24 0.27 0.06 -0.03 0.40 0.04 0.11 -0.27 -0.36 0.16 0.27 0.09 0.11 0.38 0.16 0.02 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 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.05 0.01 0.01 -0.05 0.04 0.02 -0.01 -0.06 -0.04 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.07 0.05 0.00 -0.01 0.01 0.02 0.07 -0.05 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.27 0.06 0.04 -0.01 0.01 0.01 -0.01 -0.04 -0.13 -0.25 0.07 -0.20 0.17 -0.09 0.02 -0.05 0.04 0.11 -0.24 -0.21 0.12 0.10 0.18 0.03 -0.02 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.40 -0.32 -0.14 -0.39 0.30 0.02 0.01 -0.02 0.03 -0.01 -0.03 -0.02 0.04 0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 0.06 -0.05 -0.03 0.01 0.07 0.04 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.07 0.04 0.00 -0.01 0.01 0.02 0.06 -0.05 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.31 -0.06 -0.05 0.00 -0.01 -0.01 -0.01 0.05 0.14 0.29 -0.08 0.23 -0.20 0.11 -0.02 0.06 -0.04 -0.13 0.27 0.23 -0.13 -0.12 -0.20 -0.03 -0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 0.36 -0.29 -0.12 -0.35 0.27 0.01 0.01 -0.02 0.03 -0.01 -0.03 -0.01 0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.02 0.02 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.10 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.03 -0.00 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.22 0.65 -0.15 -0.51 -0.40 -0.07 -0.21 0.12 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.12 -0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.06 0.02 0.01 -0.04 0.09 0.10 -0.09 0.04 0.00 0.02 -0.09 -0.13 0.04 0.03 0.05 -0.03 -0.01 -0.01 -0.00 -0.05 -0.07 0.08 -0.04 0.00 0.08 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.02 0.01 -0.00 0.00 -0.01 0.00 -0.16 0.15 0.15 -0.14 0.07 0.01 -0.12 0.07 -0.02 -0.02 -0.15 -0.11 -0.23 0.15 0.02 0.21 -0.21 -0.19 0.07 0.08 0.09 0.06 0.03 0.11 0.15 -0.26 0.08 -0.06 -0.05 0.00 -0.05 -0.04 0.05 -0.24 -0.09 -0.12 -0.23 -0.06 -0.23 0.07 0.25 0.39 -0.02 0.02 0.02 0.01 0.00 0.00 -0.04 0.01 0.00 -0.04 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.02 -0.02 -0.02 0.02 -0.04 -0.05 0.08 -0.02 -0.01 0.00 0.03 0.05 -0.02 -0.00 -0.01 0.01 -0.01 -0.02 -0.02 0.02 0.02 -0.05 0.03 -0.00 0.11 -0.05 -0.03 0.00 0.00 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.06 0.12 -0.05 -0.01 0.07 -0.05 0.02 0.07 0.07 0.07 0.07 -0.07 -0.03 -0.04 0.04 0.04 -0.02 0.02 0.01 -0.02 0.02 0.02 -0.10 0.17 -0.05 0.04 0.03 -0.00 0.03 0.03 -0.04 -0.34 -0.13 -0.21 -0.32 -0.07 -0.31 0.11 0.37 0.56 0.00 -0.01 -0.01 0.01 -0.00 0.02 0.04 0.01 -0.01 -0.14 -0.04 0.01 0.00 0.00 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.03 -0.01 -0.02 0.05 0.04 0.08 0.20 -0.04 -0.04 -0.01 -0.04 -0.07 0.03 0.01 0.02 -0.01 0.02 0.03 -0.08 -0.02 -0.06 -0.10 0.06 0.00 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 0.06 -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 0.00 0.00 0.00 0.03 0.06 0.09 0.26 -0.09 -0.04 0.12 -0.09 0.06 -0.14 -0.09 -0.13 -0.10 0.10 0.05 0.32 -0.31 -0.28 0.06 0.21 0.23 0.03 0.14 0.29 -0.18 0.29 -0.10 0.07 0.07 -0.00 0.03 0.08 -0.09 0.09 0.04 0.06 0.09 0.01 0.08 -0.03 -0.11 -0.16 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.09 -0.01 -0.02 -0.08 -0.02 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.04 0.05 -0.11 0.05 0.02 0.10 -0.02 -0.02 0.04 -0.05 -0.05 -0.04 0.01 0.00 -0.04 -0.02 -0.04 0.14 -0.01 0.04 -0.04 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.32 0.17 0.09 0.12 -0.04 -0.02 0.04 -0.04 0.03 0.10 -0.05 -0.02 -0.12 0.03 -0.03 -0.34 0.32 0.30 -0.04 -0.30 -0.31 0.00 -0.23 -0.39 -0.07 0.11 -0.04 0.03 0.03 -0.00 0.01 0.04 -0.04 0.01 0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.03 -0.06 0.08 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.10 0.28 -0.06 0.04 -0.11 -0.03 -0.02 -0.07 -0.04 0.05 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.00 0.01 -0.00 -0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 0.02 -0.04 -0.02 -0.23 0.70 -0.09 -0.23 0.13 -0.06 0.26 -0.02 0.10 -0.07 0.12 -0.02 0.12 0.19 -0.00 -0.20 -0.14 0.02 -0.01 0.10 -0.00 0.03 -0.01 0.00 -0.06 0.03 0.00 -0.09 0.02 0.01 0.01 -0.01 0.01 0.03 -0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.02 -0.04 0.00 0.01 -0.03 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.11 -0.08 -0.01 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.00 -0.00 0.01 -0.04 -0.12 0.09 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.15 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 0.03 0.02 0.05 -0.04 0.08 0.27 -0.19 0.39 -0.23 -0.44 -0.30 0.49 0.22 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.00 -0.06 0.01 -0.01 -0.01 -0.02 0.02 0.10 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.03 -0.04 0.10 0.09 -0.22 -0.12 -0.24 0.02 -0.01 -0.00 -0.15 0.16 0.15 0.51 -0.03 0.17 -0.04 -0.07 -0.10 -0.00 -0.06 -0.05 -0.01 0.01 -0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.04 0.10 -0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.27 -0.09 -0.24 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.02 0.19 0.27 -0.27 0.07 -0.03 0.17 -0.14 -0.17 0.11 -0.02 -0.06 0.04 -0.01 0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 -0.10 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.20 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.18 0.08 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 0.18 -0.09 0.04 0.19 -0.08 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.22 0.39 -0.11 0.50 -0.23 0.07 0.48 -0.28 -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 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.02 0.02 -0.03 0.03 0.06 0.21 -0.04 -0.08 -0.07 0.03 -0.03 -0.12 0.04 0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 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 0.47 -0.18 -0.07 -0.05 0.02 0.06 -0.08 0.02 -0.09 -0.10 0.05 -0.10 -0.09 0.02 -0.04 -0.14 -0.37 -0.13 0.34 0.26 -0.10 -0.13 -0.45 0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.00 0.03 0.02 -0.02 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 0.01 0.01 0.00 0.01 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 0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.03 0.01 -0.10 -0.08 0.10 0.12 0.18 -0.03 -0.05 -0.13 -0.05 -0.03 -0.04 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -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 0.18 0.34 0.22 -0.05 0.26 -0.12 -0.21 0.18 0.14 0.28 -0.10 0.24 -0.39 0.29 -0.11 -0.16 -0.12 0.14 -0.04 -0.11 0.14 0.09 0.06 0.01 -0.05 0.03 0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.06 -0.01 -0.03 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.01 0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 -0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.06 0.08 0.01 -0.03 -0.03 0.00 -0.00 -0.01 0.08 -0.01 0.02 -0.10 0.07 0.05 -0.08 -0.02 -0.06 -0.01 -0.04 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.00 0.03 0.04 0.02 0.01 -0.02 -0.01 -0.04 0.03 -0.00 0.05 -0.00 0.02 -0.02 0.04 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.35 -0.22 -0.15 0.02 0.02 -0.00 -0.02 -0.01 0.02 0.70 0.11 0.37 -0.15 0.01 -0.04 0.13 -0.14 -0.13 0.05 0.03 0.02 0.04 -0.01 0.04 -0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.03 0.01 0.03 0.03 0.01 0.03 -0.01 -0.02 -0.03 0.01 -0.00 -0.00 0.04 -0.13 -0.09 -0.02 -0.00 0.01 0.00 -0.01 -0.01 -0.07 0.22 0.17 0.01 0.02 0.00 -0.06 -0.14 0.03 0.04 0.08 -0.00 0.01 0.05 -0.07 0.00 0.00 0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.02 0.04 0.07 0.03 -0.01 0.00 -0.04 0.02 0.01 -0.03 -0.01 -0.02 -0.00 -0.01 -0.02 -0.02 -0.02 -0.05 -0.00 0.00 -0.00 -0.18 -0.10 0.02 -0.12 0.32 -0.01 0.29 -0.15 0.12 -0.26 -0.04 -0.01 -0.14 -0.15 -0.05 -0.09 -0.07 0.07 0.11 0.02 0.08 0.28 0.19 -0.00 0.10 -0.06 -0.04 -0.11 -0.16 0.02 0.22 0.13 -0.16 0.22 0.03 0.10 -0.06 0.01 -0.01 0.04 -0.04 -0.04 0.01 0.01 0.01 0.01 -0.00 0.02 0.00 0.07 0.10 -0.04 0.16 -0.00 0.11 -0.15 0.09 0.01 0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 -0.00 -0.03 -0.02 -0.06 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.01 -0.04 0.02 0.01 -0.03 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.06 0.15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.04 -0.12 -0.00 0.00 0.00 0.01 0.07 -0.02 0.04 -0.08 -0.00 -0.12 0.05 -0.06 0.11 0.02 -0.01 0.11 0.05 0.04 0.07 0.07 -0.03 -0.08 -0.02 -0.04 -0.13 -0.05 0.00 -0.02 0.01 0.01 -0.26 -0.39 0.05 0.24 0.28 -0.28 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 0.04 0.10 0.23 -0.14 0.40 -0.01 0.17 -0.30 0.20 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.08 -0.06 -0.03 0.00 0.00 0.01 0.01 0.02 -0.04 0.12 0.09 -0.00 -0.00 -0.01 -0.01 0.17 -0.11 -0.03 -0.10 0.07 0.03 -0.07 0.09 0.03 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.02 -0.01 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.04 -0.00 0.00 0.00 -0.01 0.17 -0.11 0.04 -0.11 -0.00 -0.29 0.11 -0.21 0.27 0.09 -0.08 0.37 0.10 0.13 0.21 0.20 -0.11 -0.21 -0.04 -0.15 -0.38 -0.16 0.00 -0.09 0.05 0.03 0.09 0.12 -0.02 -0.01 -0.08 0.07 0.10 0.01 0.04 -0.10 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.02 -0.02 -0.07 0.05 -0.12 0.00 -0.03 0.08 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.07 0.01 -0.00 -0.08 0.09 0.08 -0.02 0.02 0.02 0.01 0.00 -0.00 -0.06 0.02 0.01 -0.03 -0.00 -0.01 0.08 -0.04 -0.02 0.04 -0.04 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.00 -0.01 -0.00 -0.04 0.02 -0.02 0.03 0.01 -0.01 0.04 0.02 0.01 0.02 0.02 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.52 -0.28 -0.16 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.40 -0.04 -0.19 0.49 -0.26 -0.14 0.05 -0.05 -0.04 0.02 -0.08 -0.09 0.03 -0.08 -0.09 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.06 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.01 -0.01 0.02 0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.17 -0.03 0.01 0.02 0.08 0.11 0.01 -0.02 -0.02 -0.01 -0.00 0.00 0.03 -0.01 -0.00 -0.06 0.10 0.10 -0.02 -0.07 -0.10 -0.02 -0.03 -0.05 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.53 0.29 0.17 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.21 -0.06 -0.16 0.42 -0.32 -0.25 0.11 -0.12 -0.12 0.09 0.05 0.02 0.06 -0.03 0.08 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.05 0.01 0.03 0.05 0.00 0.04 -0.01 0.04 0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.07 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.16 0.12 0.12 -0.07 -0.12 -0.19 0.16 -0.10 -0.08 0.00 0.00 -0.00 -0.19 -0.04 -0.13 -0.02 0.19 0.25 0.17 -0.08 -0.04 0.01 0.03 0.04 -0.00 0.00 -0.00 -0.03 0.00 -0.01 -0.04 0.03 -0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.32 0.13 0.09 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.36 0.07 0.20 0.39 -0.20 -0.11 -0.16 0.15 0.13 -0.13 -0.02 0.06 -0.09 0.11 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.09 0.03 0.08 0.09 0.03 0.08 -0.03 0.03 0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.06 -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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.64 0.19 0.05 0.65 -0.15 -0.09 0.01 0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.08 0.07 -0.18 0.02 -0.10 0.16 -0.09 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 0.08 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.03 0.00 0.03 0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.15 -0.07 -0.15 0.15 -0.01 0.05 -0.06 0.02 0.01 0.00 0.00 -0.00 -0.02 0.02 0.02 -0.00 -0.03 -0.04 -0.01 0.05 0.06 -0.04 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.20 0.09 -0.02 -0.05 0.13 -0.01 -0.03 0.00 -0.05 -0.02 0.03 -0.05 0.03 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.40 0.21 0.12 0.07 -0.02 -0.01 -0.04 0.01 0.01 0.28 0.09 0.22 0.54 -0.25 -0.10 0.03 -0.04 -0.05 0.10 0.11 0.07 0.06 0.00 0.15 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.05 0.01 0.06 0.06 0.03 0.05 -0.01 0.09 0.12 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.08 0.00 -0.09 0.02 0.03 0.02 -0.00 -0.07 0.03 -0.01 0.00 -0.03 -0.01 -0.03 0.02 -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 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.67 -0.31 0.08 0.18 -0.50 0.04 0.07 0.01 0.17 0.08 -0.09 0.17 -0.10 0.03 -0.06 0.03 0.07 0.04 -0.04 -0.01 -0.03 -0.06 0.05 0.00 -0.06 0.03 0.02 0.01 -0.00 -0.00 0.03 -0.00 -0.00 0.06 0.02 0.05 0.10 -0.04 -0.01 0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.06 -0.09 0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.03 -0.10 0.05 0.03 0.01 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.23 0.08 0.50 0.30 0.35 0.30 -0.01 0.36 0.46 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.07 0.00 -0.11 -0.05 -0.06 0.01 0.03 -0.01 -0.00 -0.02 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.54 0.52 0.11 -0.16 0.45 -0.03 0.12 -0.07 0.03 0.02 -0.02 0.08 0.03 -0.10 -0.02 0.15 0.12 -0.15 0.09 0.15 -0.19 -0.04 0.04 0.06 -0.01 -0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.09 -0.03 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 0.43 -0.21 -0.06 0.47 -0.18 0.06 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.14 -0.42 0.14 0.22 -0.29 -0.10 0.26 -0.17 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 0.05 0.02 0.01 -0.09 0.02 -0.03 -0.09 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.13 -0.10 -0.03 0.02 -0.07 0.00 0.21 -0.22 0.16 0.31 0.05 0.18 0.36 -0.05 0.01 0.13 0.38 -0.11 0.40 0.14 -0.10 0.32 0.29 0.12 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.02 -0.01 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 0.08 -0.08 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.32 0.22 0.15 -0.38 0.08 0.50 -0.22 0.59 0.12 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.09 0.04 -0.04 0.06 0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.01 -0.05 0.12 -0.00 0.28 -0.26 0.18 0.34 0.04 0.28 0.41 -0.15 -0.01 -0.12 -0.30 0.10 -0.30 -0.14 0.14 -0.21 -0.26 -0.10 -0.00 0.00 0.00 -0.07 0.03 0.01 -0.07 0.02 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.08 0.03 0.08 -0.03 -0.01 0.07 -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 0.01 -0.00 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 -0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.05 -0.05 0.03 0.06 0.01 0.05 0.08 -0.03 -0.00 -0.02 -0.06 0.02 -0.06 -0.03 0.03 -0.04 -0.05 -0.02 -0.00 0.00 0.00 0.43 -0.18 -0.07 0.43 -0.14 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.07 0.39 -0.17 -0.39 0.14 0.04 -0.37 0.11 -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 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.10 0.12 0.13 0.21 -0.08 -0.03 -0.13 -0.01 -0.07 0.00 -0.00 -0.00 0.14 -0.03 0.01 -0.04 0.06 0.06 -0.07 -0.02 -0.05 -0.06 0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.03 0.11 0.02 0.04 -0.10 -0.00 0.02 -0.02 -0.02 0.03 -0.00 0.05 0.02 -0.06 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.04 -0.01 0.15 -0.19 -0.19 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.43 -0.14 -0.34 -0.03 -0.04 -0.07 -0.23 0.15 0.09 0.26 0.24 0.15 0.17 -0.01 0.33 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.05 0.00 -0.07 0.03 -0.08 -0.00 -0.01 -0.01 -0.02 -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 -0.02 0.07 -0.04 0.03 -0.08 0.02 -0.01 0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.71 0.13 0.20 -0.47 -0.02 -0.02 0.01 -0.08 -0.01 -0.05 0.15 0.03 -0.19 -0.02 0.06 0.03 -0.11 -0.01 -0.05 0.15 0.11 -0.22 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.03 0.01 0.03 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.47 0.04 0.13 -0.43 0.05 -0.22 0.18 0.56 -0.42 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 -0.02 0.01 -0.05 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.24 0.65 0.50 0.01 -0.01 -0.49 0.09 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 0.01 -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 -0.02 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.03 -0.00 -0.01 0.04 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.05 -0.03 -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 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.01 -0.09 0.05 0.03 -0.05 0.17 -0.06 0.16 0.13 0.10 0.05 -0.08 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.46 -0.01 0.41 -0.29 0.55 -0.01 0.04 -0.20 -0.26 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.04 0.03 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 0.18 0.53 -0.40 0.17 0.26 0.36 -0.17 -0.20 -0.44 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.11 0.00 -0.08 0.05 -0.12 -0.01 -0.00 0.06 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 0.01 0.00 -0.01 -0.00 0.12 -0.21 -0.41 0.28 0.15 -0.05 -0.29 -0.16 -0.03 -0.14 0.25 0.45 0.33 0.00 0.17 -0.35 -0.01 -0.08 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -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 -0.00 -0.00 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 -0.04 -0.00 -0.01 -0.00 -0.03 0.01 -0.02 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.10 -0.01 0.01 -0.01 0.05 0.00 0.15 -0.14 0.15 0.08 0.18 -0.35 -0.04 0.42 0.06 0.12 0.26 -0.13 0.06 -0.17 0.44 0.24 -0.44 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -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 0.02 -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 0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.04 0.29 0.07 -0.04 0.17 -0.25 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.27 -0.05 -0.22 -0.53 -0.15 -0.16 -0.27 0.53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.04 0.04 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.00 -0.02 -0.02 -0.04 0.08 -0.03 -0.00 -0.01 -0.04 -0.05 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.00 -0.01 0.02 0.03 0.02 -0.00 0.01 -0.02 -0.01 -0.01 -0.07 0.05 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.04 0.06 -0.22 0.14 0.09 -0.38 0.23 0.17 0.46 0.23 0.03 0.33 -0.18 0.36 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.17 0.00 -0.13 0.12 -0.18 0.01 -0.01 0.08 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.03 -0.03 0.03 0.01 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.12 -0.06 -0.05 0.14 0.00 -0.25 0.30 0.11 -0.28 -0.27 0.35 0.21 -0.29 -0.04 0.02 0.32 0.14 0.23 -0.10 0.36 -0.02 -0.27 -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 0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.05 -0.01 -0.01 -0.02 -0.02 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.23 0.02 0.03 -0.07 -0.00 0.01 0.07 0.47 -0.21 -0.01 -0.18 0.27 0.39 0.07 -0.16 0.04 0.38 0.22 0.09 -0.07 -0.38 0.14 -0.05 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 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 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.06 -0.03 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.02 -0.01 -0.36 -0.52 -0.15 -0.18 -0.26 0.55 0.04 0.00 0.01 0.07 -0.04 -0.02 -0.04 0.03 0.02 0.04 0.02 -0.00 0.03 -0.02 0.02 -0.03 0.13 -0.03 -0.08 -0.24 -0.06 -0.06 -0.12 0.22 -0.02 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 -0.03 -0.01 -0.08 -0.05 -0.10 -0.05 0.06 0.06 -0.01 -0.01 0.01 -0.00 -0.03 -0.05 0.09 0.01 0.05 -0.12 0.07 0.04 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 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.31 -0.13 -0.06 0.09 0.12 0.04 0.05 0.06 -0.13 0.25 0.00 0.09 0.47 -0.26 -0.14 -0.28 0.21 0.16 0.27 0.11 -0.01 0.19 -0.14 0.17 0.01 -0.03 0.01 0.02 0.06 0.01 0.01 0.03 -0.06 -0.10 0.00 0.09 -0.07 0.12 -0.00 0.00 -0.05 -0.07 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.15 0.20 0.32 0.16 0.08 0.17 -0.06 -0.07 -0.12 -0.00 -0.00 0.00 -0.24 -0.13 -0.27 -0.01 -0.16 -0.22 -0.01 0.11 0.14 -0.01 -0.01 -0.02 0.00 0.00 -0.00 0.01 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.11 -0.14 0.01 0.00 0.00 0.01 0.00 -0.01 0.50 -0.02 0.15 0.36 -0.08 0.04 0.12 -0.10 -0.09 -0.08 0.00 0.05 -0.06 0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.00 0.00 0.00 0.01 0.00 -0.00 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 -0.21 0.12 0.09 -0.23 0.10 0.04 0.32 -0.18 -0.11 0.00 0.00 -0.00 0.23 -0.04 0.04 0.11 -0.10 -0.09 -0.27 0.12 0.06 0.02 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.43 0.22 0.15 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.19 -0.11 -0.22 0.31 -0.19 -0.12 -0.11 0.07 0.05 0.11 0.01 -0.04 0.08 -0.08 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.12 0.26 -0.24 0.53 -0.33 -0.48 -0.30 0.29 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.02 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 0.20 0.21 -0.05 0.10 -0.29 -0.14 -0.05 -0.07 0.49 0.31 -0.11 0.16 -0.13 0.37 0.18 0.07 0.07 -0.48 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.03 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.08 -0.00 0.00 0.00 0.22 0.23 -0.06 0.11 -0.30 -0.15 -0.06 -0.08 0.56 -0.28 0.10 -0.14 0.11 -0.31 -0.16 -0.07 -0.07 0.44 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.57 0.15 -0.16 -0.02 -0.12 0.56 -0.16 -0.43 -0.29 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 0.59 -0.11 -0.32 -0.19 0.48 0.51 -0.11 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 0.01 0.01 -0.08 -0.01 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.14 0.91 -0.00 0.00 -0.01 0.10 0.11 -0.02 0.05 -0.16 -0.07 0.01 0.01 -0.09 -0.12 0.04 -0.05 0.05 -0.13 -0.06 0.02 0.03 -0.16 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.18 0.83 -0.13 -0.40 -0.27 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.03 -0.03 0.00 0.02 -0.12 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.07 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.27 0.55 -0.33 0.55 0.32 -0.32 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 0.05 0.01 -0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.15 0.17 -0.03 0.15 -0.42 -0.19 0.04 0.07 -0.44 0.08 -0.03 0.03 -0.14 0.43 0.20 -0.07 -0.08 0.49 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.05 0.02 -0.03 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.05 0.33 -0.00 0.00 -0.00 -0.16 -0.17 0.03 -0.14 0.39 0.18 -0.04 -0.06 0.43 0.00 -0.00 -0.01 -0.15 0.44 0.21 -0.06 -0.07 0.41 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.12 -0.00 0.00 -0.00 0.02 0.02 -0.01 -0.02 0.05 0.02 -0.00 -0.01 0.03 0.73 -0.24 0.36 0.10 -0.33 -0.17 -0.06 -0.04 0.28 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.02 0.02 -0.00 -0.02 0.08 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -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 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.02 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.09 0.03 -0.04 -0.01 0.04 0.02 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.01 -0.08 -0.25 -0.16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.56 -0.14 0.14 -0.01 -0.16 0.70 0.04 0.08 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.05 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.06 -0.26 -0.09 -0.28 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.45 0.11 -0.13 -0.02 -0.05 0.16 0.20 0.59 0.39 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.57 0.58 -0.14 -0.17 0.45 0.22 0.01 0.00 -0.13 -0.03 0.01 -0.01 -0.01 0.04 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.02 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.58 0.30 0.65 0.08 -0.21 0.12 0.19 0.12 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.43 0.18 0.60 0.39 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 0.01 -0.02 -0.01 -0.07 0.30 0.11 0.32 0.20 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.07 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.68 -0.11 0.38 0.21 -0.57 0.03 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.38 0.07 0.17 0.11 -0.27 0.82 -0.17 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.50 0.43 0.75 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.03 0.02 0.02 0.03 0.01 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.05 -0.05 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.46 0.58 0.59 -0.14 -0.14 -0.24 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.04 -0.04 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.15 0.19 0.19 0.45 0.41 0.73 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.22 0.14 0.96 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 30.97376 15.99491 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 303.10580 0.99996 0.00707 0.00567 -0.00712 0.99993 0.00992 -0.0056 -0.00996 0.99993 asymmetric 1 0.03092 0.00747 0.00706 0.64435 0.15564 0.14713 887030.1 23.35 48.81 50.02 69.01 80.79 97.21 101.80 127.02 150.50 188.17 215.56 235.21 252.20 281.29 321.00 335.65 349.03 367.52 377.85 387.89 391.80 410.63 445.70 466.79 502.06 548.63 599.04 610.45 618.84 649.10 664.89 703.18 738.38 752.62 795.03 841.50 910.00 1015.16 1028.65 1049.69 1057.59 1169.67 1181.64 1187.87 1202.20 1289.38 1304.67 1346.99 1359.83 1378.83 1379.10 1412.53 1418.44 1440.90 1465.55 1488.29 1505.82 1518.35 1539.05 1595.42 1646.54 1659.44 1668.62 1678.18 1702.82 1715.26 1734.15 1830.26 1885.68 1895.20 1900.92 1910.02 1962.58 1968.18 2000.98 2013.14 2029.36 2030.57 2032.12 2060.62 2069.75 2093.20 2108.40 2111.59 2112.48 2116.16 2120.91 2124.63 2132.08 2134.48 2143.59 2168.57 2171.43 2313.60 2350.79 4343.66 4346.56 4352.18 4364.36 4378.80 4396.93 4409.07 4411.11 4440.56 4452.87 4461.38 4462.69 4464.72 4476.17 4478.48 4501.44 4507.50 4511.32 4588.34 4595.58 4627.65 5158.61 0.337852 0.360637 0.361581 0.284024 -1528.686319 -1528.663534 -1528.662590 -1528.740147 226.303 83.075 163.233 0.000 0.000 0.000 0.889 2.981 43.023 0.889 2.981 34.343 224.526 77.113 85.867 1 0.593 1.986 7.049 2 0.594 1.983 5.586 3 0.594 1.983 5.537 4 0.595 1.978 4.900 5 0.596 1.975 4.588 6 0.598 1.970 4.223 7 0.598 1.968 4.132 8 0.601 1.957 3.698 9 0.605 1.946 3.367 10 0.612 1.923 2.934 11 0.618 1.903 2.674 12 0.623 1.887 2.509 13 0.627 1.873 2.378 14 0.636 1.846 2.175 15 0.649 1.806 1.934 16 0.654 1.790 1.853 17 0.659 1.775 1.784 18 0.666 1.754 1.693 19 0.670 1.741 1.644 20 0.674 1.729 1.599 21 0.675 1.724 1.581 22 0.683 1.701 1.501 23 0.699 1.655 1.364 24 0.709 1.627 1.288 25 0.726 1.577 1.171 26 0.751 1.510 1.034 27 0.780 1.435 0.904 28 0.786 1.417 0.878 29 0.791 1.405 0.858 30 0.810 1.358 0.792 31 0.820 1.334 0.760 32 0.845 1.275 0.687 33 0.868 1.221 0.626 34 0.878 1.199 0.603 35 0.908 1.134 0.539 36 0.942 1.064 0.476 0.574150e+25 24.759026 57.009763 0.387420e+10 9.588182 22.077604 0.100000e+01 0.000000 0.000000 0.207417e+09 8.316845 19.150244 0.714494e+07 6.853999 15.781916 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8751 6.0701 -1.6175 6.5557 -114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154 11.0706 -10.5976 -0.4730 19.4442 11.3224 1.4154 81.4910 25.2498 -7.4260 -15.1096 6.3810 -31.6022 -17.4437 14.0207 5.3167 -33.1428 -7064.3038 -1551.2197 -941.7261 217.6989 376.0005 56.6287 -0.5928 18.7777 4.6999 -1645.5177 -1451.3578 -429.2080 37.7622 49.3007 29.1889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.0241713 5.978E-9 1.488E-5 0.3378519 0.3606371 -1528.6635342 -1528.66259 -1528.7401471 12.6684232,-11.7084601,-0.9599632,-3.9937786,-12.1410637,-5.772602 C01 [X(C13H22N1O3P1S1)] -0.0005722 -2.5558999 -0.3460959 -0.6169469 -0.2118689 0.1283441 -0.2826467 -0.2707626 0.1438519 -0.0222706 0.0574023 0.0845754 4.0429025 0.4629361 0.0814934 0.0138206 3.5611719 0.1894891 0.2108058 0.0422503 3.1607164 -3.0167366 -0.5820648 -0.3388627 -0.5373674 -1.0776481 0.0288332 -0.609849 0.0552129 -0.8877437 -2.3990777 -0.5173291 0.3249453 -0.2432191 -0.933452 0.051251 0.5033972 0.2275896 -1.113952 -1.1662836 -0.1167544 -0.0610097 -0.0991373 -1.4372 -0.389499 -0.1148403 -0.4775151 -1.5571438 -1.0831703 -0.0638338 -0.0497801 0.1146001 -1.7973459 -0.1390854 -0.0288691 -0.2508773 -0.9027166 0.5127803 0.0058936 -0.0547587 -0.0721634 0.775898 0.2658243 -0.0642406 0.5280622 0.4816915 -0.0503949 -0.0690238 0.0388078 -0.0522149 -0.0397787 -0.055395 0.0709565 -0.0494023 0.1033368 -0.0842929 0.0688678 0.075506 0.0482677 -0.0016215 -0.0526711 0.0334608 -0.0822016 0.1277591 1.7246037 0.6227398 0.0461206 0.8500495 0.390964 0.0884794 -0.1863989 0.0028319 0.2180826 -0.2220292 -0.0387416 0.1559854 -0.0016031 -0.0115312 0.2208138 0.2827812 0.27772 0.3221823 -0.2113264 0.0139888 -0.0960129 0.0216689 -0.1435981 -0.0356946 -0.1205992 -0.0392452 -0.0990901 1.4537413 0.2869788 -0.027812 0.0970962 0.4792999 0.0320446 0.1858992 0.0631698 0.3627684 -0.2389189 -0.0323589 -0.1230646 -0.0150814 -0.1623963 -0.0626496 0.1107837 0.0771437 -0.0658431 0.9636986 0.5683279 -0.1285439 0.5838056 0.2061662 -0.1710288 -0.1922868 -0.1996563 -0.3550737 -0.2806049 -0.0055236 0.0950045 -0.0825343 -0.1994918 0.114026 -0.1114422 -0.006173 0.0135729 0.029238 -0.0692762 -0.0878587 -0.0851328 0.0446 -0.0862004 -0.0652028 -0.0757973 -0.0010893 -0.0742065 -0.0792993 0.0086387 -0.1213881 -0.0937574 -0.0494828 -0.0238183 -0.0311526 0.1008011 0.0055512 -0.0752284 -0.1587259 -0.062563 0.0191233 -0.0336712 -0.1085315 -0.0022354 0.2585322 0.0409494 0.0257309 -0.0402304 0.0389698 -0.0635248 0.1123442 -0.0450714 0.0409403 -0.0727408 0.3667599 -0.0370762 0.0325215 -0.0133882 0.1783465 0.0059277 0.0292631 -0.0886097 0.2741132 -0.126728 0.0535031 0.04635 0.0733535 0.0319118 -0.0078191 0.0574523 -0.0038137 0.0888115 0.0805398 -0.0547654 -0.0035848 -0.0496055 -0.0748377 -0.1255658 -0.0212215 -0.1432766 -0.0463225 0.0390613 0.024767 -0.0897354 -0.0035908 0.0223681 0.0972322 -0.0424568 0.1359251 -0.1241037 -0.0970579 -0.0903614 0.0612755 -0.1259174 -0.033347 0.0545925 0.0616076 0.0481454 0.0785731 0.0570381 0.0081592 -0.0320221 0.0199412 -0.0682873 -0.1505554 -0.000389 -0.1706975 -0.0576027 0.0345169 0.0459241 -0.021393 0.0658292 0.0316694 0.0878304 -0.0831016 0.1301167 -0.1266047 0.0709127 -0.0469405 0.0956554 -0.0368694 0.1738002 -0.0128292 0.1036017 -0.0029099 -0.0004357 -0.0156558 -0.0444607 0.0217676 0.0185063 -0.0186378 0.1042022 -0.0661406 0.121641 -0.0375072 -0.0601966 -0.0131879 0.0411329 0.0298879 0.0102426 -0.0932608 0.0753813 -0.124145 -0.0475858 0.0892064 -0.0834734 -0.0495047 -0.0837138 0.1393155 -0.0693547 -0.0580641 -0.0778973 0.0368096 0.1051705 -0.0237009 0.081583 -0.0349235 0.1734388 -0.0049256 0.0762189 -0.0127324 -0.0001647 -0.0025802 -0.0312598 0.1617445 -0.0573264 0.1005488 0.0387988 0.0653117 -0.0154275 -0.0788161 0.1200472 -0.0297091 -0.0441077 -0.0395176 -0.1355582 -0.0223483 -0.0419877 0.0318599 0.0066825 -0.0886603 0.068904 -0.1029685 0.0889624 0.0630071 -0.0315198 -0.0592381 -0.0504357 0.0137391 -0.1644616 -0.0100607 -0.0335145 -0.0079479 0.0606274 0.0094964 -0.0432635 -0.0053013 0.1157935 0.0994836 0.0293304 -0.0562271 -0.0113064 -0.0289434 0.0899059 -0.0439657 0.1275063 -0.0865138 0.0626067 0.0498182 0.0973709 0.0097378 0.0057678 -0.0721141 0.0875478 -0.097121 -0.0590145 0.1143872 0.0258156 0.0328124 0.0459037 -0.0643084 -0.0790866 0.1152141 -0.0224677 -0.0630129 0.0112823 0.0570283 -0.0593763 0.085515 0.0982525 0.0150536 0.0260153 0.0539615 -0.1241339 -0.0251482 -0.0924146 0.032034 -0.0867569 0.0895085 -0.0052401 0.0575513 0.0076128 0.0586701 341.7033119|50.7112955|272.0722305|-13.2539673|17.6576456|304.1183702 0.000006704 0.000007908 0.000008692 -0.000030989 0.000079760 0.000021561 -0.000001258 -0.000011052 0.000013483 0.000020636 -0.000060815 -0.000019108 -0.000006318 -0.000022051 0.000000017 0.000078386 -0.000006498 -0.000004117 -0.000026329 -0.000020297 -0.000008108 0.000007113 0.000004903 -0.000002492 0.000009020 -0.000003041 -0.000001931 0.000019876 0.000014158 -0.000002928 0.000008776 0.000002569 -0.000014888 -0.000007948 -0.000005350 -0.000002102 -0.000015257 0.000038130 0.000001447 -0.000003647 0.000001729 0.000005674 -0.000028481 -0.000009867 0.000007967 0.000003851 0.000004589 0.000002115 0.000004879 0.000004074 0.000003611 0.000003443 -0.000007288 0.000006951 0.000004785 -0.000000707 -0.000018846 -0.000002748 -0.000000128 0.000001965 -0.000039117 0.000000149 -0.000000066 -0.000004705 0.000003264 0.000000570 -0.000001090 0.000000348 -0.000002640 -0.000001018 -0.000002864 0.000001611 0.000002126 0.000000311 -0.000000993 -0.000001990 -0.000001659 -0.000001627 -0.000000358 -0.000000531 0.000001336 0.000001035 0.000000587 0.000000346 -0.000003201 -0.000014248 -0.000002244 0.000002687 0.000001771 -0.000002983 0.000003530 -0.000002097 0.000000997 -0.000004525 -0.000001881 0.000000692 0.000002109 0.000000509 -0.000002280 -0.000002955 -0.000000021 -0.000003932 -0.000002755 0.000003233 -0.000001312 0.000003917 -0.000003660 0.000000899 0.000000276 0.000001077 0.000000372 0.000004072 0.000002202 0.000002399 0.000000570 0.000004243 0.000004516 0.000000426 0.000000321 0.000004456 -0.000003531 -0.000001783 0.000000920 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5232,-1.3944,.0224;1.9655,1.1615,.618;.654,1.564,-.2683;3.0295,1.4855,-.5365;2.1092,1.9515,1.8801;1.9742,-.4505,.8899;1.8384,-1.4964,-.152;.7222,-2.4633,.2375;3.1734,-2.2067,-.3713;-.5721,.8927,-.1407;-2.2941,-.4086,-1.2361;-1.0843,.2832,-1.2787;4.4682,1.4582,-.2407;-1.2536,.8464,1.0648;-2.9875,-.478,-.0049;-2.4621,.1535,1.1274;-2.82,-1.078,-2.4782;4.9885,2.8659,-.0506;-5.0816,-1.2394,1.7503;1.5564,-.9902,-1.0789;1.8208,-.7431,1.8468;-.2261,-1.9379,.3679;.595,-3.2239,-.5369;.9716,-2.9716,1.1751;3.9472,-1.4929,-.6639;3.079,-2.9586,-1.1601;3.4943,-2.7094,.5465;-.5196,.3342,-2.2022;4.6467,.8367,.6393;4.9203,.971,-1.1041;-.8511,1.3306,1.9461;-2.9806,.1171,2.0753;-2.1486,-.9125,-3.3218;-2.9228,-2.1587,-2.3329;-3.809,-.6947,-2.7503;6.07,2.8314,.11;4.7904,3.4735,-.9369;4.5241,3.3407,.8165;-5.2676,-.198,2.0153;-4.3663,-1.6873,2.4411;-6.0201,-1.7933,1.7996; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5232,-1.3944,.0224;1.9655,1.1615,.618;.654,1.564,-.2683;3.0295,1.4855,-.5365;2.1092,1.9515,1.8801;1.9742,-.4505,.8899;1.8384,-1.4964,-.152;.7222,-2.4633,.2375;3.1734,-2.2067,-.3713;-.5721,.8927,-.1407;-2.2941,-.4086,-1.2361;-1.0843,.2832,-1.2787;4.4682,1.4582,-.2407;-1.2536,.8464,1.0648;-2.9875,-.478,-.0049;-2.4621,.1535,1.1274;-2.82,-1.078,-2.4782;4.9885,2.8659,-.0506;-5.0816,-1.2394,1.7503;1.5564,-.9902,-1.0789;1.8208,-.7431,1.8468;-.2261,-1.9379,.3679;.595,-3.2239,-.5369;.9716,-2.9716,1.1751;3.9472,-1.4929,-.6639;3.079,-2.9586,-1.1601;3.4943,-2.7094,.5465;-.5196,.3342,-2.2022;4.6467,.8367,.6393;4.9203,.971,-1.1041;-.8511,1.3306,1.9461;-2.9806,.1171,2.0753;-2.1486,-.9125,-3.3218;-2.9228,-2.1587,-2.3329;-3.809,-.6947,-2.7503;6.07,2.8314,.11;4.7904,3.4735,-.9369;4.5241,3.3407,.8165;-5.2676,-.198,2.0153;-4.3663,-1.6873,2.4411;-6.0201,-1.7933,1.7996; oldchk=opt-b3lyp-pople.chk #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 Fenamiphos CONF189 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 585 A 566 A 566 888 585 81 81 1840.7409292353 41 41 41 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 -0.0456738663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.999282 0.000000 5.969893 1.633325 0.000000 8.102419 1.603161 2.391921 0.000000 7.657302 1.495843 2.623636 2.627563 0.000000 6.622623 1.634721 2.672547 2.626050 2.601579 0.000000 6.364782 2.770087 3.283683 3.233918 4.011314 1.482515 0.000000 5.357506 3.850965 4.059594 4.638552 4.910463 2.458600 1.527298 0.000000 7.749365 3.712507 4.536168 3.698704 4.846872 2.472481 1.528063 2.538719 0.000000 4.568215 2.662143 1.403621 3.671416 3.520488 3.057652 3.393787 3.616731 4.867003 0.000000 2.743074 4.903760 3.676796 5.693652 5.888076 4.768602 4.408639 3.935941 5.820222 2.420427 0.000000 4.041433 3.697322 2.383916 4.349679 4.791630 3.820349 3.602538 3.620164 5.015063 1.388860 1.394265 0.000000 9.436693 2.662514 3.815787 1.469034 3.210271 3.337839 3.956426 5.444238 3.889103 5.072846 7.085492 5.769586 0.000000 4.098561 3.265126 2.435351 4.617069 3.632344 3.482908 4.065632 3.942372 5.566151 1.385617 2.819912 2.416231 5.900586 0.000000 1.788537 5.254298 4.183239 6.351539 5.952436 5.041737 4.934324 4.214461 6.409301 2.780553 1.414758 2.413363 7.706578 2.429974 0.000000 2.804446 4.569356 3.694286 5.890733 4.969520 4.483479 4.780479 4.216523 6.290909 2.393097 2.435225 2.775760 7.183514 1.394518 1.398869 0.000000 3.042039 6.123857 4.891974 6.675115 7.243485 5.892426 5.223607 4.673416 6.452378 3.794714 1.505754 2.510723 8.034616 4.325435 2.550532 3.826831 0.000000 10.422482 3.534250 4.531090 2.445297 3.585263 4.579187 5.381753 6.832683 5.397125 5.901011 8.072449 6.712528 1.512785 6.654783 8.648732 8.016044 9.078513 0.000000 1.822473 7.530381 6.695526 8.856836 7.867985 7.151633 7.181235 6.121250 8.577952 5.334516 4.168768 5.241309 10.121176 4.412919 2.836435 3.031408 4.797997 11.022834 0.000000 6.191736 2.770659 2.827626 2.931418 4.208866 2.083674 1.093085 2.144521 2.143664 2.992576 3.897360 2.938464 3.895598 3.983006 4.697082 4.724825 4.595437 5.263689 7.220012 0.000000 6.633209 2.271146 3.340377 3.479572 2.710186 1.012336 2.136071 2.599231 2.981852 3.514507 5.152560 4.388824 4.026342 3.548230 5.159339 4.434516 6.352486 5.163214 6.920894 2.947934 0.000000 4.345098 3.804197 3.666478 4.810062 4.782044 2.706691 2.174238 1.091911 3.489316 2.896644 3.031242 2.895016 5.825831 3.048584 3.145703 3.154430 3.945582 7.102408 5.096507 2.483669 2.793691 0.000000 5.464111 4.737459 4.795820 5.301398 5.909253 3.410219 2.162939 1.092878 2.776686 4.297096 4.094166 3.958518 6.083655 4.748711 4.545041 4.850019 4.476120 7.524940 6.433778 2.491440 3.652253 1.773895 0.000000 5.831757 4.287268 4.770383 5.199065 5.101806 2.728143 2.165332 1.095233 2.797174 4.364270 4.800829 4.565247 5.818387 4.420514 4.825420 4.643147 5.595348 7.191273 6.322377 3.057481 2.477659 1.776111 1.770962 0.000000 8.498776 3.551982 4.510781 3.119190 4.659856 2.719167 2.170113 3.486463 1.092685 5.136992 6.360646 5.371107 3.026468 5.958961 7.039512 6.855587 7.018452 4.523229 9.349426 2.478128 3.374485 4.321976 3.774871 3.797721 0.000000 7.850992 4.623487 5.208657 4.487893 5.855950 3.422508 2.166416 2.784437 1.093796 5.403810 5.947982 5.277857 4.720515 6.180534 6.655040 6.754330 6.330197 6.229136 8.832899 2.489867 3.941117 3.781530 2.574598 3.145459 1.774359 0.000000 8.141507 4.162459 5.195526 4.357269 5.041929 2.744356 2.168236 2.800118 1.094487 5.475586 6.478958 5.766281 4.351637 5.954365 6.877228 6.634156 7.188839 5.802831 8.783811 3.058217 2.890944 3.803733 3.137520 2.613013 1.774785 1.773920 0.000000 4.895420 3.848862 2.574809 4.086107 5.117736 4.049103 3.621372 3.914107 4.842175 2.136407 2.152613 1.083594 5.476232 3.387377 3.402669 3.859032 2.713241 6.432646 6.237726 2.706588 4.799192 3.442940 4.083544 4.955578 5.065325 4.987802 5.738437 0.000000 9.457579 2.700952 4.158748 2.102155 3.036687 2.976926 3.735807 5.143319 3.529070 5.277062 7.296794 6.068771 1.092071 5.915624 7.773325 7.158252 8.314796 2.170375 10.009181 3.979936 3.455303 5.613966 5.855589 5.319458 2.759461 4.483284 3.729777 5.917603 0.000000 9.800232 3.425392 4.387745 2.040140 4.215367 3.830966 4.061158 5.587421 3.699542 5.576803 7.346366 6.046428 1.089632 6.544989 8.114291 7.755557 8.123942 2.169153 10.633498 3.893984 4.610039 6.092169 6.052019 6.027538 2.685423 4.339984 4.278199 5.586122 1.769868 0.000000 4.960887 3.118569 2.687683 4.609404 3.025413 3.502825 4.430237 4.448383 5.837758 2.150509 3.903019 3.398728 5.752661 1.083114 3.411971 2.156679 5.408495 6.359660 4.953757 4.509166 3.383653 3.682994 5.385159 4.735567 6.148840 6.594753 6.096112 4.279172 5.672538 6.537793 0.000000 2.979625 5.261000 4.560303 6.694439 5.413812 5.126118 5.548559 4.873013 7.018372 3.363530 3.422376 3.856552 7.914973 2.129711 2.163572 1.081006 4.710359 8.693824 2.521787 5.635510 4.883251 3.837363 5.547142 5.096121 7.621692 7.526325 7.228449 4.939645 7.794625 8.559367 2.454416 0.000000 4.129787 6.062116 4.828170 6.349854 7.306904 5.911745 5.126850 4.828604 6.221260 3.982892 2.150695 2.595486 7.674305 4.810155 3.448913 4.585912 1.090848 8.712953 5.868219 4.331708 6.519165 4.285047 4.541566 5.847882 6.675370 6.015560 7.073497 2.336925 8.057704 7.644312 5.870820 5.557075 0.000000 2.948406 6.605008 5.560016 7.206672 7.743584 6.106060 5.278578 4.470515 6.404171 4.431921 2.158939 3.233216 8.490284 4.833340 2.872034 4.187122 1.095251 9.645912 4.709368 4.795904 6.478841 3.822967 4.090880 5.304050 7.101114 6.167350 7.054968 3.464998 8.666223 8.533405 5.897186 4.961272 1.769260 0.000000 2.947413 6.937979 5.583906 7.511275 7.966649 6.837789 6.267928 5.708487 7.529948 4.450537 2.160909 3.247425 8.913194 4.843571 2.873871 4.191655 1.095095 9.867275 4.708611 5.627492 7.268463 4.909782 5.540012 6.591449 8.071556 7.422845 8.262317 3.489853 9.237660 9.038058 5.908238 4.962945 1.769555 1.761499 0.000000 11.405342 4.460312 5.575244 3.387393 4.426732 5.306157 6.058529 7.526670 5.831404 6.923812 9.070201 7.720532 2.138862 7.647695 9.643876 9.000240 10.050550 1.093896 11.984164 6.032521 5.818020 7.902839 8.189087 7.797695 4.879055 6.639590 6.125829 7.416613 2.507024 2.501404 7.316160 9.651148 9.661251 10.570671 10.872463 0.000000 10.552737 3.967835 4.604728 2.685781 4.176244 5.163904 5.833574 7.292202 5.932928 6.004252 8.083984 6.693842 2.156394 6.887562 8.773783 8.239151 9.000504 1.092723 11.264479 5.513967 5.860625 7.493450 7.913051 7.783542 5.044875 6.659643 6.489097 6.297076 3.075401 2.511455 6.688131 8.984891 8.548365 9.652115 9.726913 1.773571 0.000000 10.242351 3.366785 4.394500 2.739790 2.982139 4.569558 5.616850 6.962571 5.831777 5.734141 8.047273 6.722569 2.159790 6.298015 8.466501 7.685235 9.182304 1.092205 10.682622 5.581826 5.004683 7.115491 7.769411 7.252237 5.088071 6.758470 6.143086 6.602361 2.513325 3.075922 5.848921 8.264249 8.929744 9.778442 9.922075 1.774371 1.778454 0.000000 2.440671 7.491211 6.586719 8.842406 7.684797 7.333066 7.541755 6.646028 8.998981 5.280745 4.411058 5.346243 10.130069 4.255222 3.059142 2.963573 5.191937 10.901562 1.090527 7.534485 7.111408 5.581943 7.073937 6.879470 9.683417 9.347154 9.232321 6.372871 10.062722 10.718764 4.674098 2.309398 6.222841 5.314992 5.008421 11.889093 11.106761 10.480378 0.000000 2.441376 7.178460 6.566199 8.580815 7.448990 6.643607 6.727435 5.599136 8.063894 5.264791 4.410282 5.337715 9.753660 4.242970 3.057118 2.956336 5.192418 10.698251 1.090575 6.924892 6.286939 4.637032 5.987032 5.634331 8.876575 8.367583 8.150046 6.359466 9.531600 10.289628 4.659297 2.304251 6.223328 5.009678 5.314658 11.609056 11.040397 10.342148 1.792104 0.000000 2.357604 8.596301 7.751855 9.904715 8.950726 8.157167 8.102640 6.953233 9.455402 6.376558 5.001598 6.176584 11.168673 5.497993 3.766012 4.111090 5.389985 12.096339 1.090945 8.144569 7.911132 5.970034 7.160057 7.117791 10.271678 9.639035 9.640215 7.127101 11.047381 11.651887 6.041420 3.600550 6.480270 5.177333 5.176577 13.054306 12.332707 11.768847 1.776971 1.777029 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7893,.0465,.0021;2.165,-.6998,-.2654;1.0168,-1.0624,.8382;3.2673,-.2526,.8093;2.5404,-1.8475,-1.1482;1.7126,.6187,-1.1194;1.2731,1.9088,-.5361;-.0704,2.3114,-1.1406;2.3459,2.978,-.7381;-.3492,-.8484,.597;-2.3818,.2626,1.299;-1.0247,-.0067,1.4712;4.64,.0422,.377;-1.005,-1.4578,-.4607;-3.0553,-.3395,.2103;-2.361,-1.1948,-.6519;-3.0884,1.1938,2.2482;5.5444,-1.1335,.6739;-5.2647,-.91,-1.4745;1.1405,1.7463,.5367;1.4899,.4645,-2.0948;-.8266,1.5433,-.9658;-.4173,3.2484,-.6979;.0305,2.4628,-2.2206;3.2897,2.6694,-.282;2.0327,3.9218,-.2824;2.5167,3.1514,-1.8052;-.4771,.4578,2.2827;4.64,.2969,-.685;4.9257,.928,.9437;-.4728,-2.1188,-1.1338;-2.86,-1.6693,-1.4852;-2.405,1.555,3.0179;-3.4961,2.063,1.721;-3.928,.6963,2.745;6.5717,-.8756,.4007;5.5216,-1.3787,1.7385;5.2434,-2.0131,.1005;-5.1416,-1.981,-1.3101;-4.7024,-.5912,-2.3529;-6.3224,-.6921,-1.6295; 0.6443496 0.1556403 0.1471277 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= 566 RedAO= T EigKep= 1.45D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.19D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 576 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02417129927 -1529.02417130 1 1.524457504304e+03 -7.280991084522e+03 2.386799339949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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. PT632S 2024-09-19T19:29:13.000 -88.85376 -77.19513 -19.16703 -19.15639 -19.09764 -14.32241 -10.24174 -10.22968 -10.21221 -10.21084 -10.19414 -10.19053 -10.18209 -10.17981 -10.17741 -10.16353 -10.15834 -10.15370 -10.15234 -7.93972 -6.67568 -5.90367 -5.89957 -5.89387 -4.83834 -4.83778 -4.83598 -1.09720 -1.04774 -0.98626 -0.91320 -0.87545 -0.80390 -0.78118 -0.77322 -0.76166 -0.74028 -0.69417 -0.68528 -0.67006 -0.64278 -0.61460 -0.60204 -0.59790 -0.57575 -0.54013 -0.52266 -0.49864 -0.48497 -0.48151 -0.47128 -0.45259 -0.45234 -0.44378 -0.43845 -0.43053 -0.42557 -0.41966 -0.41864 -0.41210 -0.40626 -0.39902 -0.39066 -0.38392 -0.38381 -0.37840 -0.37703 -0.36872 -0.36029 -0.35162 -0.34813 -0.34530 -0.33950 -0.33079 -0.32106 -0.31190 -0.30771 -0.28652 -0.26887 -0.25758 -0.21421 -0.02097 -0.01618 0.00108 0.00701 0.01260 0.02186 0.02250 0.02502 0.03637 0.03716 0.04115 0.04589 0.04678 0.05127 0.05298 0.05565 0.06124 0.06628 0.06731 0.07235 0.07470 0.07894 0.07996 0.08533 0.08558 0.08925 0.09194 0.09612 0.09973 0.10224 0.10765 0.10965 0.11157 0.11241 0.11607 0.11804 0.12396 0.12463 0.12939 0.13430 0.13595 0.13901 0.14196 0.14852 0.14957 0.15063 0.15321 0.16006 0.16138 0.16263 0.16688 0.17032 0.17497 0.17816 0.18056 0.18450 0.18795 0.19009 0.19321 0.19413 0.19841 0.20116 0.20274 0.20536 0.20882 0.21352 0.21526 0.21865 0.22431 0.22546 0.22663 0.23011 0.23372 0.23778 0.24123 0.24513 0.24595 0.24719 0.25327 0.25661 0.26074 0.26322 0.26671 0.26829 0.27269 0.27643 0.28348 0.28532 0.28767 0.29276 0.29709 0.30035 0.30251 0.30811 0.30942 0.31189 0.31587 0.32259 0.32300 0.32706 0.33540 0.33901 0.33987 0.34724 0.34930 0.36247 0.36356 0.36581 0.37348 0.37663 0.37885 0.39043 0.39474 0.39727 0.39976 0.40655 0.40959 0.41622 0.41883 0.43276 0.43692 0.44776 0.45545 0.46430 0.46904 0.48106 0.48370 0.49739 0.50328 0.51091 0.51872 0.52514 0.52919 0.54014 0.54876 0.55399 0.55409 0.56234 0.57091 0.57423 0.57923 0.58280 0.58906 0.59348 0.59743 0.61119 0.61370 0.61834 0.62378 0.63956 0.64596 0.64947 0.65248 0.65415 0.65720 0.66541 0.67481 0.67930 0.68266 0.69037 0.69516 0.69904 0.70720 0.71342 0.71862 0.72507 0.72743 0.73319 0.73532 0.73714 0.74700 0.75327 0.75739 0.76145 0.76294 0.77097 0.77414 0.79027 0.79143 0.79824 0.80003 0.80720 0.82624 0.83336 0.84737 0.85243 0.85755 0.86754 0.88355 0.89549 0.90484 0.91536 0.92468 0.92819 0.93247 0.93501 0.95068 0.95709 0.96827 0.97337 0.98816 1.00006 1.00697 1.01321 1.02275 1.02835 1.03890 1.05009 1.05259 1.05675 1.06549 1.07654 1.09808 1.10587 1.11185 1.11479 1.12042 1.12088 1.13341 1.13734 1.15039 1.16644 1.17892 1.18862 1.19415 1.19943 1.20922 1.23210 1.24362 1.24991 1.27105 1.29626 1.29976 1.32016 1.35393 1.36464 1.37425 1.38031 1.39781 1.41744 1.43854 1.44587 1.45106 1.46368 1.46995 1.47206 1.47533 1.48546 1.49548 1.50408 1.50857 1.52525 1.53131 1.54810 1.54963 1.56005 1.56684 1.56865 1.57504 1.58212 1.59024 1.59270 1.60790 1.61084 1.61299 1.61637 1.62380 1.63882 1.64577 1.64754 1.65355 1.66415 1.67302 1.67841 1.68360 1.68943 1.69797 1.70207 1.71404 1.72784 1.75388 1.76007 1.76313 1.77085 1.77841 1.78602 1.79085 1.79703 1.79918 1.81675 1.82030 1.82842 1.83935 1.84679 1.86336 1.88009 1.89257 1.89640 1.91289 1.91856 1.92974 1.93789 1.95991 1.97127 1.97290 1.97966 1.98586 2.00315 2.01582 2.02275 2.02944 2.04038 2.06382 2.06564 2.07436 2.09390 2.10388 2.11148 2.12567 2.13169 2.14852 2.16841 2.16929 2.18124 2.19107 2.20012 2.20949 2.23139 2.24687 2.25804 2.28867 2.29598 2.29833 2.31755 2.32888 2.36605 2.36807 2.37427 2.40493 2.41720 2.42257 2.45962 2.47018 2.47414 2.47546 2.49174 2.49263 2.50213 2.50542 2.51906 2.53532 2.53587 2.54460 2.55329 2.56508 2.57700 2.57872 2.58790 2.59032 2.59807 2.60346 2.60649 2.62618 2.63804 2.64116 2.65049 2.65998 2.69349 2.69617 2.70002 2.71429 2.73157 2.73505 2.73932 2.75189 2.76668 2.77869 2.79362 2.79693 2.79787 2.81404 2.82872 2.83809 2.84634 2.85619 2.87178 2.87687 2.88298 2.89050 2.90813 2.92426 2.93438 2.93829 2.95385 2.95863 2.96296 2.98547 2.99967 3.00131 3.01575 3.05207 3.06618 3.07425 3.09404 3.11460 3.13093 3.17203 3.17335 3.18531 3.20802 3.24539 3.25326 3.28579 3.29559 3.32964 3.37581 3.39691 3.43052 3.46402 3.56842 3.58801 3.58900 3.64948 3.70087 3.74650 3.75303 3.78737 3.79761 3.81260 3.81501 3.81999 3.82095 3.83134 3.85664 3.86086 3.89799 3.98674 3.99834 4.08690 4.10888 4.16364 4.18837 4.23778 4.31797 4.34147 4.43224 4.81261 4.84582 5.05683 5.06951 5.11290 5.13197 5.14335 5.17757 5.29393 5.46549 5.64404 7.33067 7.99829 14.01941 14.04982 14.15821 17.33296 17.53171 17.54730 23.57797 23.81580 23.86576 23.91618 23.91782 23.93184 23.98064 23.98172 23.99044 23.99889 24.04787 24.09930 24.18054 35.56025 49.92362 49.95952 49.96191 163.44041 189.17630 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 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.554932 0.656602 -0.246932 -0.216694 -0.355881 -0.453550 0.153541 -0.805235 -0.476916 -0.308475 0.084948 -0.071041 -0.118857 0.016573 0.082592 0.014683 -0.404398 -0.573987 -0.537140 0.182964 0.353273 0.182468 0.166689 0.162047 0.164718 0.157295 0.161235 0.160272 0.204550 0.197548 0.186251 0.181440 0.167613 0.183582 0.188018 0.167720 0.165672 0.158585 0.210259 0.205431 0.207467 -0.00000 -1.8751 6.0701 -1.6175 6.5557 -114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154 11.0706 -10.5976 -0.4730 19.4442 11.3224 1.4154 81.4912 25.2498 -7.4260 -15.1096 6.3811 -31.6022 -17.4436 14.0207 5.3167 -33.1427 -7064.3046 -1551.2197 -941.7261 217.6989 376.0003 56.6287 -0.5928 18.7778 4.6998 -1645.5177 -1451.3579 -429.2081 37.7622 49.3007 29.1889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Fenamiphos CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0241713 RMSD=6.834e-09 Dipole=-0.0005734,-2.5559011,-0.346097 Quadrupole=12.6684274,-11.7084602,-0.9599672,-3.99378,-12.1410546,-5.7725999 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.523208093 -1.3943572873 0.022407734 0 1.9654620608 1.1614894198 0.6180250229 0 0.6539525094 1.5640372741 -0.2683426602 0 3.0294927362 1.485486431 -0.5365262772 0 2.1091737241 1.9515194208 1.8800652099 0 1.9741546784 -0.4504501141 0.8898509883 0 1.8383664666 -1.4963876973 -0.1519874315 0 0.722158831 -2.4633360162 0.2375403168 0 3.1733961209 -2.2067220589 -0.3712956151 0 -0.5720608056 0.8926510805 -0.1407307972 0 -2.2941196514 -0.4085631072 -1.2360954203 0 -1.084291951 0.2831552335 -1.2787409585 0 4.4681710882 1.458196189 -0.2406896882 0 -1.2535673903 0.846409826 1.0648164931 0 -2.9874841603 -0.4780202346 -0.0048517903 0 -2.4621098209 0.1534564313 1.1274257954 0 -2.8199519441 -1.0779561954 -2.4781538793 0 4.9885260862 2.8658907883 -0.0505742045 0 -5.0815586358 -1.2393612619 1.750304887 0 1.5563852565 -0.9902026441 -1.0788624763 0 1.8208451159 -0.7430799109 1.846766992 0 -0.2261112641 -1.9379240545 0.3679071132 0 0.595040767 -3.223894339 -0.5369101005 0 0.9716076939 -2.9716241399 1.1750660082 0 3.9472398271 -1.4929139951 -0.6638785262 0 3.0789616329 -2.9586042212 -1.1600577907 0 3.4942869009 -2.7093806809 0.5464543565 0 -0.519634821 0.3341537695 -2.2021787965 0 4.6467269596 0.8366727199 0.6393359086 0 4.9203470976 0.9709799645 -1.1040875121 0 -0.8510912537 1.3305611588 1.9461485196 0 -2.9806221463 0.1170603564 2.0752624542 0 -2.1485686309 -0.9124963731 -3.3218463067 0 -2.9227635286 -2.158654702 -2.3329108307 0 -3.8090397619 -0.6946822099 -2.7502552229 0 6.0700310673 2.8314493237 0.1099562325 0 4.7904342126 3.4734963488 -0.936925969 0 4.5241128895 3.3407486792 0.8164567922 0 -5.2676402811 -0.1980037968 2.0152538369 0 -4.3663116306 -1.6872751332 2.4410643342 0 -6.0201296038 -1.7932705604 1.7995944366 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5232,-1.3944,.0224;1.9655,1.1615,.618;.654,1.564,-.2683;3.0295,1.4855,-.5365;2.1092,1.9515,1.8801;1.9742,-.4505,.8899;1.8384,-1.4964,-.152;.7222,-2.4633,.2375;3.1734,-2.2067,-.3713;-.5721,.8927,-.1407;-2.2941,-.4086,-1.2361;-1.0843,.2832,-1.2787;4.4682,1.4582,-.2407;-1.2536,.8464,1.0648;-2.9875,-.478,-.0049;-2.4621,.1535,1.1274;-2.82,-1.078,-2.4782;4.9885,2.8659,-.0506;-5.0816,-1.2394,1.7503;1.5564,-.9902,-1.0789;1.8208,-.7431,1.8468;-.2261,-1.9379,.3679;.595,-3.2239,-.5369;.9716,-2.9716,1.1751;3.9472,-1.4929,-.6639;3.079,-2.9586,-1.1601;3.4943,-2.7094,.5465;-.5196,.3342,-2.2022;4.6467,.8367,.6393;4.9203,.971,-1.1041;-.8511,1.3306,1.9461;-2.9806,.1171,2.0753;-2.1486,-.9125,-3.3218;-2.9228,-2.1587,-2.3329;-3.809,-.6947,-2.7503;6.07,2.8314,.11;4.7904,3.4735,-.9369;4.5241,3.3407,.8165;-5.2676,-.198,2.0153;-4.3663,-1.6873,2.4411;-6.0201,-1.7933,1.7996; oldchk=opt-b3lyp-pople.chk #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 Fenamiphos CONF189 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 585 A 566 A 566 888 585 81 81 1840.7409292353 41 41 41 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 -0.0456738663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.999282 0.000000 5.969893 1.633325 0.000000 8.102419 1.603161 2.391921 0.000000 7.657302 1.495843 2.623636 2.627563 0.000000 6.622623 1.634721 2.672547 2.626050 2.601579 0.000000 6.364782 2.770087 3.283683 3.233918 4.011314 1.482515 0.000000 5.357506 3.850965 4.059594 4.638552 4.910463 2.458600 1.527298 0.000000 7.749365 3.712507 4.536168 3.698704 4.846872 2.472481 1.528063 2.538719 0.000000 4.568215 2.662143 1.403621 3.671416 3.520488 3.057652 3.393787 3.616731 4.867003 0.000000 2.743074 4.903760 3.676796 5.693652 5.888076 4.768602 4.408639 3.935941 5.820222 2.420427 0.000000 4.041433 3.697322 2.383916 4.349679 4.791630 3.820349 3.602538 3.620164 5.015063 1.388860 1.394265 0.000000 9.436693 2.662514 3.815787 1.469034 3.210271 3.337839 3.956426 5.444238 3.889103 5.072846 7.085492 5.769586 0.000000 4.098561 3.265126 2.435351 4.617069 3.632344 3.482908 4.065632 3.942372 5.566151 1.385617 2.819912 2.416231 5.900586 0.000000 1.788537 5.254298 4.183239 6.351539 5.952436 5.041737 4.934324 4.214461 6.409301 2.780553 1.414758 2.413363 7.706578 2.429974 0.000000 2.804446 4.569356 3.694286 5.890733 4.969520 4.483479 4.780479 4.216523 6.290909 2.393097 2.435225 2.775760 7.183514 1.394518 1.398869 0.000000 3.042039 6.123857 4.891974 6.675115 7.243485 5.892426 5.223607 4.673416 6.452378 3.794714 1.505754 2.510723 8.034616 4.325435 2.550532 3.826831 0.000000 10.422482 3.534250 4.531090 2.445297 3.585263 4.579187 5.381753 6.832683 5.397125 5.901011 8.072449 6.712528 1.512785 6.654783 8.648732 8.016044 9.078513 0.000000 1.822473 7.530381 6.695526 8.856836 7.867985 7.151633 7.181235 6.121250 8.577952 5.334516 4.168768 5.241309 10.121176 4.412919 2.836435 3.031408 4.797997 11.022834 0.000000 6.191736 2.770659 2.827626 2.931418 4.208866 2.083674 1.093085 2.144521 2.143664 2.992576 3.897360 2.938464 3.895598 3.983006 4.697082 4.724825 4.595437 5.263689 7.220012 0.000000 6.633209 2.271146 3.340377 3.479572 2.710186 1.012336 2.136071 2.599231 2.981852 3.514507 5.152560 4.388824 4.026342 3.548230 5.159339 4.434516 6.352486 5.163214 6.920894 2.947934 0.000000 4.345098 3.804197 3.666478 4.810062 4.782044 2.706691 2.174238 1.091911 3.489316 2.896644 3.031242 2.895016 5.825831 3.048584 3.145703 3.154430 3.945582 7.102408 5.096507 2.483669 2.793691 0.000000 5.464111 4.737459 4.795820 5.301398 5.909253 3.410219 2.162939 1.092878 2.776686 4.297096 4.094166 3.958518 6.083655 4.748711 4.545041 4.850019 4.476120 7.524940 6.433778 2.491440 3.652253 1.773895 0.000000 5.831757 4.287268 4.770383 5.199065 5.101806 2.728143 2.165332 1.095233 2.797174 4.364270 4.800829 4.565247 5.818387 4.420514 4.825420 4.643147 5.595348 7.191273 6.322377 3.057481 2.477659 1.776111 1.770962 0.000000 8.498776 3.551982 4.510781 3.119190 4.659856 2.719167 2.170113 3.486463 1.092685 5.136992 6.360646 5.371107 3.026468 5.958961 7.039512 6.855587 7.018452 4.523229 9.349426 2.478128 3.374485 4.321976 3.774871 3.797721 0.000000 7.850992 4.623487 5.208657 4.487893 5.855950 3.422508 2.166416 2.784437 1.093796 5.403810 5.947982 5.277857 4.720515 6.180534 6.655040 6.754330 6.330197 6.229136 8.832899 2.489867 3.941117 3.781530 2.574598 3.145459 1.774359 0.000000 8.141507 4.162459 5.195526 4.357269 5.041929 2.744356 2.168236 2.800118 1.094487 5.475586 6.478958 5.766281 4.351637 5.954365 6.877228 6.634156 7.188839 5.802831 8.783811 3.058217 2.890944 3.803733 3.137520 2.613013 1.774785 1.773920 0.000000 4.895420 3.848862 2.574809 4.086107 5.117736 4.049103 3.621372 3.914107 4.842175 2.136407 2.152613 1.083594 5.476232 3.387377 3.402669 3.859032 2.713241 6.432646 6.237726 2.706588 4.799192 3.442940 4.083544 4.955578 5.065325 4.987802 5.738437 0.000000 9.457579 2.700952 4.158748 2.102155 3.036687 2.976926 3.735807 5.143319 3.529070 5.277062 7.296794 6.068771 1.092071 5.915624 7.773325 7.158252 8.314796 2.170375 10.009181 3.979936 3.455303 5.613966 5.855589 5.319458 2.759461 4.483284 3.729777 5.917603 0.000000 9.800232 3.425392 4.387745 2.040140 4.215367 3.830966 4.061158 5.587421 3.699542 5.576803 7.346366 6.046428 1.089632 6.544989 8.114291 7.755557 8.123942 2.169153 10.633498 3.893984 4.610039 6.092169 6.052019 6.027538 2.685423 4.339984 4.278199 5.586122 1.769868 0.000000 4.960887 3.118569 2.687683 4.609404 3.025413 3.502825 4.430237 4.448383 5.837758 2.150509 3.903019 3.398728 5.752661 1.083114 3.411971 2.156679 5.408495 6.359660 4.953757 4.509166 3.383653 3.682994 5.385159 4.735567 6.148840 6.594753 6.096112 4.279172 5.672538 6.537793 0.000000 2.979625 5.261000 4.560303 6.694439 5.413812 5.126118 5.548559 4.873013 7.018372 3.363530 3.422376 3.856552 7.914973 2.129711 2.163572 1.081006 4.710359 8.693824 2.521787 5.635510 4.883251 3.837363 5.547142 5.096121 7.621692 7.526325 7.228449 4.939645 7.794625 8.559367 2.454416 0.000000 4.129787 6.062116 4.828170 6.349854 7.306904 5.911745 5.126850 4.828604 6.221260 3.982892 2.150695 2.595486 7.674305 4.810155 3.448913 4.585912 1.090848 8.712953 5.868219 4.331708 6.519165 4.285047 4.541566 5.847882 6.675370 6.015560 7.073497 2.336925 8.057704 7.644312 5.870820 5.557075 0.000000 2.948406 6.605008 5.560016 7.206672 7.743584 6.106060 5.278578 4.470515 6.404171 4.431921 2.158939 3.233216 8.490284 4.833340 2.872034 4.187122 1.095251 9.645912 4.709368 4.795904 6.478841 3.822967 4.090880 5.304050 7.101114 6.167350 7.054968 3.464998 8.666223 8.533405 5.897186 4.961272 1.769260 0.000000 2.947413 6.937979 5.583906 7.511275 7.966649 6.837789 6.267928 5.708487 7.529948 4.450537 2.160909 3.247425 8.913194 4.843571 2.873871 4.191655 1.095095 9.867275 4.708611 5.627492 7.268463 4.909782 5.540012 6.591449 8.071556 7.422845 8.262317 3.489853 9.237660 9.038058 5.908238 4.962945 1.769555 1.761499 0.000000 11.405342 4.460312 5.575244 3.387393 4.426732 5.306157 6.058529 7.526670 5.831404 6.923812 9.070201 7.720532 2.138862 7.647695 9.643876 9.000240 10.050550 1.093896 11.984164 6.032521 5.818020 7.902839 8.189087 7.797695 4.879055 6.639590 6.125829 7.416613 2.507024 2.501404 7.316160 9.651148 9.661251 10.570671 10.872463 0.000000 10.552737 3.967835 4.604728 2.685781 4.176244 5.163904 5.833574 7.292202 5.932928 6.004252 8.083984 6.693842 2.156394 6.887562 8.773783 8.239151 9.000504 1.092723 11.264479 5.513967 5.860625 7.493450 7.913051 7.783542 5.044875 6.659643 6.489097 6.297076 3.075401 2.511455 6.688131 8.984891 8.548365 9.652115 9.726913 1.773571 0.000000 10.242351 3.366785 4.394500 2.739790 2.982139 4.569558 5.616850 6.962571 5.831777 5.734141 8.047273 6.722569 2.159790 6.298015 8.466501 7.685235 9.182304 1.092205 10.682622 5.581826 5.004683 7.115491 7.769411 7.252237 5.088071 6.758470 6.143086 6.602361 2.513325 3.075922 5.848921 8.264249 8.929744 9.778442 9.922075 1.774371 1.778454 0.000000 2.440671 7.491211 6.586719 8.842406 7.684797 7.333066 7.541755 6.646028 8.998981 5.280745 4.411058 5.346243 10.130069 4.255222 3.059142 2.963573 5.191937 10.901562 1.090527 7.534485 7.111408 5.581943 7.073937 6.879470 9.683417 9.347154 9.232321 6.372871 10.062722 10.718764 4.674098 2.309398 6.222841 5.314992 5.008421 11.889093 11.106761 10.480378 0.000000 2.441376 7.178460 6.566199 8.580815 7.448990 6.643607 6.727435 5.599136 8.063894 5.264791 4.410282 5.337715 9.753660 4.242970 3.057118 2.956336 5.192418 10.698251 1.090575 6.924892 6.286939 4.637032 5.987032 5.634331 8.876575 8.367583 8.150046 6.359466 9.531600 10.289628 4.659297 2.304251 6.223328 5.009678 5.314658 11.609056 11.040397 10.342148 1.792104 0.000000 2.357604 8.596301 7.751855 9.904715 8.950726 8.157167 8.102640 6.953233 9.455402 6.376558 5.001598 6.176584 11.168673 5.497993 3.766012 4.111090 5.389985 12.096339 1.090945 8.144569 7.911132 5.970034 7.160057 7.117791 10.271678 9.639035 9.640215 7.127101 11.047381 11.651887 6.041420 3.600550 6.480270 5.177333 5.176577 13.054306 12.332707 11.768847 1.776971 1.777029 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7893,.0465,.0021;2.165,-.6998,-.2654;1.0168,-1.0624,.8382;3.2673,-.2526,.8093;2.5404,-1.8475,-1.1482;1.7126,.6187,-1.1194;1.2731,1.9088,-.5361;-.0704,2.3114,-1.1406;2.3459,2.978,-.7381;-.3492,-.8484,.597;-2.3818,.2626,1.299;-1.0247,-.0067,1.4712;4.64,.0422,.377;-1.005,-1.4578,-.4607;-3.0553,-.3395,.2103;-2.361,-1.1948,-.6519;-3.0884,1.1938,2.2482;5.5444,-1.1335,.6739;-5.2647,-.91,-1.4745;1.1405,1.7463,.5367;1.4899,.4645,-2.0948;-.8266,1.5433,-.9658;-.4173,3.2484,-.6979;.0305,2.4628,-2.2206;3.2897,2.6694,-.282;2.0327,3.9218,-.2824;2.5167,3.1514,-1.8052;-.4771,.4578,2.2827;4.64,.2969,-.685;4.9257,.928,.9437;-.4728,-2.1188,-1.1338;-2.86,-1.6693,-1.4852;-2.405,1.555,3.0179;-3.4961,2.063,1.721;-3.928,.6963,2.745;6.5717,-.8756,.4007;5.5216,-1.3787,1.7385;5.2434,-2.0131,.1005;-5.1416,-1.981,-1.3101;-4.7024,-.5912,-2.3529;-6.3224,-.6921,-1.6295; 0.6443496 0.1556403 0.1471277 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= 566 RedAO= T EigKep= 1.45D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.19D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 576 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02417129927 -1529.02417130 1 1.524457504304e+03 -7.280991084522e+03 2.386799339949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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 4.5170 274.48 0.0317 0.000 80 83 0.19183 81 82 0.67495 -1528.85817502 2 Singlet-A 4.9166 252.17 0.3438 0.000 80 82 -0.10765 81 83 0.68841 3 Singlet-A 5.0546 245.29 0.0092 0.000 81 84 0.59112 81 85 0.36051 4 Singlet-A 5.3309 232.57 0.0046 0.000 81 84 -0.30553 81 85 0.44364 81 86 0.36246 81 87 0.20020 5 Singlet-A 5.4974 225.53 0.0109 0.000 81 84 0.19634 81 85 -0.25988 81 86 0.56787 81 87 -0.10233 81 88 -0.12462 81 89 -0.19707 6 Singlet-A 5.8033 213.65 0.0027 0.000 81 85 -0.30377 81 87 0.36080 81 88 0.33104 81 89 0.17096 81 90 0.24968 81 91 0.19419 7 Singlet-A 5.8476 212.03 0.0900 0.000 78 82 0.32550 79 82 0.12988 80 83 0.56061 81 82 -0.15348 81 87 -0.10904 8 Singlet-A 5.9281 209.15 0.0013 0.000 81 86 0.14488 81 88 -0.25081 81 89 0.61453 81 94 0.12408 9 Singlet-A 5.9527 208.28 0.0165 0.000 79 82 -0.18620 80 82 0.27489 81 87 0.39395 81 88 -0.37668 81 89 -0.15864 81 90 -0.11280 81 92 0.10855 10 Singlet-A 5.9545 208.22 0.1451 0.000 79 82 -0.39911 80 82 0.45509 81 87 -0.22009 81 88 0.23945 PT26525.800S 2024-09-19T20:24:45.000 -88.85376 -77.19513 -19.16703 -19.15639 -19.09764 -14.32241 -10.24174 -10.22968 -10.21221 -10.21084 -10.19414 -10.19053 -10.18209 -10.17981 -10.17741 -10.16353 -10.15834 -10.15370 -10.15234 -7.93972 -6.67568 -5.90367 -5.89957 -5.89387 -4.83834 -4.83778 -4.83598 -1.09720 -1.04774 -0.98626 -0.91320 -0.87545 -0.80390 -0.78118 -0.77322 -0.76166 -0.74028 -0.69417 -0.68528 -0.67006 -0.64278 -0.61460 -0.60204 -0.59790 -0.57575 -0.54013 -0.52266 -0.49864 -0.48497 -0.48151 -0.47128 -0.45259 -0.45234 -0.44378 -0.43845 -0.43053 -0.42557 -0.41966 -0.41864 -0.41210 -0.40626 -0.39902 -0.39066 -0.38392 -0.38381 -0.37840 -0.37703 -0.36872 -0.36029 -0.35162 -0.34813 -0.34530 -0.33950 -0.33079 -0.32106 -0.31190 -0.30771 -0.28652 -0.26887 -0.25758 -0.21421 -0.02097 -0.01618 0.00108 0.00701 0.01260 0.02186 0.02250 0.02502 0.03637 0.03716 0.04115 0.04589 0.04678 0.05127 0.05298 0.05565 0.06124 0.06628 0.06731 0.07235 0.07470 0.07894 0.07996 0.08533 0.08558 0.08925 0.09194 0.09612 0.09973 0.10224 0.10765 0.10965 0.11157 0.11241 0.11607 0.11804 0.12396 0.12463 0.12939 0.13430 0.13595 0.13901 0.14196 0.14852 0.14957 0.15063 0.15321 0.16006 0.16138 0.16263 0.16688 0.17032 0.17497 0.17816 0.18056 0.18450 0.18795 0.19009 0.19321 0.19413 0.19841 0.20116 0.20274 0.20536 0.20882 0.21352 0.21526 0.21865 0.22431 0.22546 0.22663 0.23011 0.23372 0.23778 0.24123 0.24513 0.24595 0.24719 0.25327 0.25661 0.26074 0.26322 0.26671 0.26829 0.27269 0.27643 0.28348 0.28532 0.28767 0.29276 0.29709 0.30035 0.30251 0.30811 0.30942 0.31189 0.31587 0.32259 0.32300 0.32706 0.33540 0.33901 0.33987 0.34724 0.34930 0.36247 0.36356 0.36581 0.37348 0.37663 0.37885 0.39043 0.39474 0.39727 0.39976 0.40655 0.40959 0.41622 0.41883 0.43276 0.43692 0.44776 0.45545 0.46430 0.46904 0.48106 0.48370 0.49739 0.50328 0.51091 0.51872 0.52514 0.52919 0.54014 0.54876 0.55399 0.55409 0.56234 0.57091 0.57423 0.57923 0.58280 0.58906 0.59348 0.59743 0.61119 0.61370 0.61834 0.62378 0.63956 0.64596 0.64947 0.65248 0.65415 0.65720 0.66541 0.67481 0.67930 0.68266 0.69037 0.69516 0.69904 0.70720 0.71342 0.71862 0.72507 0.72743 0.73319 0.73532 0.73714 0.74700 0.75327 0.75739 0.76145 0.76294 0.77097 0.77414 0.79027 0.79143 0.79824 0.80003 0.80720 0.82624 0.83336 0.84737 0.85243 0.85755 0.86754 0.88355 0.89549 0.90484 0.91536 0.92468 0.92819 0.93247 0.93501 0.95068 0.95709 0.96827 0.97337 0.98816 1.00006 1.00697 1.01321 1.02275 1.02835 1.03890 1.05009 1.05259 1.05675 1.06549 1.07654 1.09808 1.10587 1.11185 1.11479 1.12042 1.12088 1.13341 1.13734 1.15039 1.16644 1.17892 1.18862 1.19415 1.19943 1.20922 1.23210 1.24362 1.24991 1.27105 1.29626 1.29976 1.32016 1.35393 1.36464 1.37425 1.38031 1.39781 1.41744 1.43854 1.44587 1.45106 1.46368 1.46995 1.47206 1.47533 1.48546 1.49548 1.50408 1.50857 1.52525 1.53131 1.54810 1.54963 1.56005 1.56684 1.56865 1.57504 1.58212 1.59024 1.59270 1.60790 1.61084 1.61299 1.61637 1.62380 1.63882 1.64577 1.64754 1.65355 1.66415 1.67302 1.67841 1.68360 1.68943 1.69797 1.70207 1.71404 1.72784 1.75388 1.76007 1.76313 1.77085 1.77841 1.78602 1.79085 1.79703 1.79918 1.81675 1.82030 1.82842 1.83935 1.84679 1.86336 1.88009 1.89257 1.89640 1.91289 1.91856 1.92974 1.93789 1.95991 1.97127 1.97290 1.97966 1.98586 2.00315 2.01582 2.02275 2.02944 2.04038 2.06382 2.06564 2.07436 2.09390 2.10388 2.11148 2.12567 2.13169 2.14852 2.16841 2.16929 2.18124 2.19107 2.20012 2.20949 2.23139 2.24687 2.25804 2.28867 2.29598 2.29833 2.31755 2.32888 2.36605 2.36807 2.37427 2.40493 2.41720 2.42257 2.45962 2.47018 2.47414 2.47546 2.49174 2.49263 2.50213 2.50542 2.51906 2.53532 2.53587 2.54460 2.55329 2.56508 2.57700 2.57872 2.58790 2.59032 2.59807 2.60346 2.60649 2.62618 2.63804 2.64116 2.65049 2.65998 2.69349 2.69617 2.70002 2.71429 2.73157 2.73505 2.73932 2.75189 2.76668 2.77869 2.79362 2.79693 2.79787 2.81404 2.82872 2.83809 2.84634 2.85619 2.87178 2.87687 2.88298 2.89050 2.90813 2.92426 2.93438 2.93829 2.95385 2.95863 2.96296 2.98547 2.99967 3.00131 3.01575 3.05207 3.06618 3.07425 3.09404 3.11460 3.13093 3.17203 3.17335 3.18531 3.20802 3.24539 3.25326 3.28579 3.29559 3.32964 3.37581 3.39691 3.43052 3.46402 3.56842 3.58801 3.58900 3.64948 3.70087 3.74650 3.75303 3.78737 3.79761 3.81260 3.81501 3.81999 3.82095 3.83134 3.85664 3.86086 3.89799 3.98674 3.99834 4.08690 4.10888 4.16364 4.18837 4.23778 4.31797 4.34147 4.43224 4.81261 4.84582 5.05683 5.06951 5.11290 5.13197 5.14335 5.17757 5.29393 5.46549 5.64404 7.33067 7.99829 14.01941 14.04982 14.15821 17.33296 17.53171 17.54730 23.57797 23.81580 23.86576 23.91618 23.91782 23.93184 23.98064 23.98172 23.99044 23.99889 24.04787 24.09930 24.18054 35.56025 49.92362 49.95952 49.96191 163.44041 189.17630 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 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.554932 0.656602 -0.246932 -0.216694 -0.355881 -0.453550 0.153541 -0.805235 -0.476916 -0.308475 0.084948 -0.071041 -0.118857 0.016573 0.082592 0.014683 -0.404398 -0.573987 -0.537140 0.182964 0.353273 0.182468 0.166689 0.162047 0.164718 0.157295 0.161235 0.160272 0.204550 0.197548 0.186251 0.181440 0.167613 0.183582 0.188018 0.167720 0.165672 0.158585 0.210259 0.205431 0.207467 -0.00000 -1.8751 6.0701 -1.6175 6.5557 -114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154 11.0706 -10.5976 -0.4730 19.4442 11.3224 1.4154 81.4912 25.2498 -7.4260 -15.1096 6.3811 -31.6022 -17.4436 14.0207 5.3167 -33.1427 -7064.3046 -1551.2197 -941.7261 217.6989 376.0003 56.6287 -0.5928 18.7778 4.6998 -1645.5177 -1451.3579 -429.2081 37.7622 49.3007 29.1889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Fenamiphos CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0241713 RMSD=6.415e-09 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.523208093 -1.3943572873 0.022407734 0 1.9654620608 1.1614894198 0.6180250229 0 0.6539525094 1.5640372741 -0.2683426602 0 3.0294927362 1.485486431 -0.5365262772 0 2.1091737241 1.9515194208 1.8800652099 0 1.9741546784 -0.4504501141 0.8898509883 0 1.8383664666 -1.4963876973 -0.1519874315 0 0.722158831 -2.4633360162 0.2375403168 0 3.1733961209 -2.2067220589 -0.3712956151 0 -0.5720608056 0.8926510805 -0.1407307972 0 -2.2941196514 -0.4085631072 -1.2360954203 0 -1.084291951 0.2831552335 -1.2787409585 0 4.4681710882 1.458196189 -0.2406896882 0 -1.2535673903 0.846409826 1.0648164931 0 -2.9874841603 -0.4780202346 -0.0048517903 0 -2.4621098209 0.1534564313 1.1274257954 0 -2.8199519441 -1.0779561954 -2.4781538793 0 4.9885260862 2.8658907883 -0.0505742045 0 -5.0815586358 -1.2393612619 1.750304887 0 1.5563852565 -0.9902026441 -1.0788624763 0 1.8208451159 -0.7430799109 1.846766992 0 -0.2261112641 -1.9379240545 0.3679071132 0 0.595040767 -3.223894339 -0.5369101005 0 0.9716076939 -2.9716241399 1.1750660082 0 3.9472398271 -1.4929139951 -0.6638785262 0 3.0789616329 -2.9586042212 -1.1600577907 0 3.4942869009 -2.7093806809 0.5464543565 0 -0.519634821 0.3341537695 -2.2021787965 0 4.6467269596 0.8366727199 0.6393359086 0 4.9203470976 0.9709799645 -1.1040875121 0 -0.8510912537 1.3305611588 1.9461485196 0 -2.9806221463 0.1170603564 2.0752624542 0 -2.1485686309 -0.9124963731 -3.3218463067 0 -2.9227635286 -2.158654702 -2.3329108307 0 -3.8090397619 -0.6946822099 -2.7502552229 0 6.0700310673 2.8314493237 0.1099562325 0 4.7904342126 3.4734963488 -0.936925969 0 4.5241128895 3.3407486792 0.8164567922 0 -5.2676402811 -0.1980037968 2.0152538369 0 -4.3663116306 -1.6872751332 2.4410643342 0 -6.0201296038 -1.7932705604 1.7995944366 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5232,-1.3944,.0224;1.9655,1.1615,.618;.654,1.564,-.2683;3.0295,1.4855,-.5365;2.1092,1.9515,1.8801;1.9742,-.4505,.8899;1.8384,-1.4964,-.152;.7222,-2.4633,.2375;3.1734,-2.2067,-.3713;-.5721,.8927,-.1407;-2.2941,-.4086,-1.2361;-1.0843,.2832,-1.2787;4.4682,1.4582,-.2407;-1.2536,.8464,1.0648;-2.9875,-.478,-.0049;-2.4621,.1535,1.1274;-2.82,-1.078,-2.4782;4.9885,2.8659,-.0506;-5.0816,-1.2394,1.7503;1.5564,-.9902,-1.0789;1.8208,-.7431,1.8468;-.2261,-1.9379,.3679;.595,-3.2239,-.5369;.9716,-2.9716,1.1751;3.9472,-1.4929,-.6639;3.079,-2.9586,-1.1601;3.4943,-2.7094,.5465;-.5196,.3342,-2.2022;4.6467,.8367,.6393;4.9203,.971,-1.1041;-.8511,1.3306,1.9461;-2.9806,.1171,2.0753;-2.1486,-.9125,-3.3218;-2.9228,-2.1587,-2.3329;-3.809,-.6947,-2.7503;6.07,2.8314,.11;4.7904,3.4735,-.9369;4.5241,3.3407,.8165;-5.2676,-.198,2.0153;-4.3663,-1.6873,2.4411;-6.0201,-1.7933,1.7996; oldchk=opt-b3lyp-pople.chk #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 Fenamiphos CONF189 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1069 A 955 A 955 1372 1069 81 81 1840.7409292353 41 41 41 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 -0.0456738663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.999282 0.000000 5.969893 1.633325 0.000000 8.102419 1.603161 2.391921 0.000000 7.657302 1.495843 2.623636 2.627563 0.000000 6.622623 1.634721 2.672547 2.626050 2.601579 0.000000 6.364782 2.770087 3.283683 3.233918 4.011314 1.482515 0.000000 5.357506 3.850965 4.059594 4.638552 4.910463 2.458600 1.527298 0.000000 7.749365 3.712507 4.536168 3.698704 4.846872 2.472481 1.528063 2.538719 0.000000 4.568215 2.662143 1.403621 3.671416 3.520488 3.057652 3.393787 3.616731 4.867003 0.000000 2.743074 4.903760 3.676796 5.693652 5.888076 4.768602 4.408639 3.935941 5.820222 2.420427 0.000000 4.041433 3.697322 2.383916 4.349679 4.791630 3.820349 3.602538 3.620164 5.015063 1.388860 1.394265 0.000000 9.436693 2.662514 3.815787 1.469034 3.210271 3.337839 3.956426 5.444238 3.889103 5.072846 7.085492 5.769586 0.000000 4.098561 3.265126 2.435351 4.617069 3.632344 3.482908 4.065632 3.942372 5.566151 1.385617 2.819912 2.416231 5.900586 0.000000 1.788537 5.254298 4.183239 6.351539 5.952436 5.041737 4.934324 4.214461 6.409301 2.780553 1.414758 2.413363 7.706578 2.429974 0.000000 2.804446 4.569356 3.694286 5.890733 4.969520 4.483479 4.780479 4.216523 6.290909 2.393097 2.435225 2.775760 7.183514 1.394518 1.398869 0.000000 3.042039 6.123857 4.891974 6.675115 7.243485 5.892426 5.223607 4.673416 6.452378 3.794714 1.505754 2.510723 8.034616 4.325435 2.550532 3.826831 0.000000 10.422482 3.534250 4.531090 2.445297 3.585263 4.579187 5.381753 6.832683 5.397125 5.901011 8.072449 6.712528 1.512785 6.654783 8.648732 8.016044 9.078513 0.000000 1.822473 7.530381 6.695526 8.856836 7.867985 7.151633 7.181235 6.121250 8.577952 5.334516 4.168768 5.241309 10.121176 4.412919 2.836435 3.031408 4.797997 11.022834 0.000000 6.191736 2.770659 2.827626 2.931418 4.208866 2.083674 1.093085 2.144521 2.143664 2.992576 3.897360 2.938464 3.895598 3.983006 4.697082 4.724825 4.595437 5.263689 7.220012 0.000000 6.633209 2.271146 3.340377 3.479572 2.710186 1.012336 2.136071 2.599231 2.981852 3.514507 5.152560 4.388824 4.026342 3.548230 5.159339 4.434516 6.352486 5.163214 6.920894 2.947934 0.000000 4.345098 3.804197 3.666478 4.810062 4.782044 2.706691 2.174238 1.091911 3.489316 2.896644 3.031242 2.895016 5.825831 3.048584 3.145703 3.154430 3.945582 7.102408 5.096507 2.483669 2.793691 0.000000 5.464111 4.737459 4.795820 5.301398 5.909253 3.410219 2.162939 1.092878 2.776686 4.297096 4.094166 3.958518 6.083655 4.748711 4.545041 4.850019 4.476120 7.524940 6.433778 2.491440 3.652253 1.773895 0.000000 5.831757 4.287268 4.770383 5.199065 5.101806 2.728143 2.165332 1.095233 2.797174 4.364270 4.800829 4.565247 5.818387 4.420514 4.825420 4.643147 5.595348 7.191273 6.322377 3.057481 2.477659 1.776111 1.770962 0.000000 8.498776 3.551982 4.510781 3.119190 4.659856 2.719167 2.170113 3.486463 1.092685 5.136992 6.360646 5.371107 3.026468 5.958961 7.039512 6.855587 7.018452 4.523229 9.349426 2.478128 3.374485 4.321976 3.774871 3.797721 0.000000 7.850992 4.623487 5.208657 4.487893 5.855950 3.422508 2.166416 2.784437 1.093796 5.403810 5.947982 5.277857 4.720515 6.180534 6.655040 6.754330 6.330197 6.229136 8.832899 2.489867 3.941117 3.781530 2.574598 3.145459 1.774359 0.000000 8.141507 4.162459 5.195526 4.357269 5.041929 2.744356 2.168236 2.800118 1.094487 5.475586 6.478958 5.766281 4.351637 5.954365 6.877228 6.634156 7.188839 5.802831 8.783811 3.058217 2.890944 3.803733 3.137520 2.613013 1.774785 1.773920 0.000000 4.895420 3.848862 2.574809 4.086107 5.117736 4.049103 3.621372 3.914107 4.842175 2.136407 2.152613 1.083594 5.476232 3.387377 3.402669 3.859032 2.713241 6.432646 6.237726 2.706588 4.799192 3.442940 4.083544 4.955578 5.065325 4.987802 5.738437 0.000000 9.457579 2.700952 4.158748 2.102155 3.036687 2.976926 3.735807 5.143319 3.529070 5.277062 7.296794 6.068771 1.092071 5.915624 7.773325 7.158252 8.314796 2.170375 10.009181 3.979936 3.455303 5.613966 5.855589 5.319458 2.759461 4.483284 3.729777 5.917603 0.000000 9.800232 3.425392 4.387745 2.040140 4.215367 3.830966 4.061158 5.587421 3.699542 5.576803 7.346366 6.046428 1.089632 6.544989 8.114291 7.755557 8.123942 2.169153 10.633498 3.893984 4.610039 6.092169 6.052019 6.027538 2.685423 4.339984 4.278199 5.586122 1.769868 0.000000 4.960887 3.118569 2.687683 4.609404 3.025413 3.502825 4.430237 4.448383 5.837758 2.150509 3.903019 3.398728 5.752661 1.083114 3.411971 2.156679 5.408495 6.359660 4.953757 4.509166 3.383653 3.682994 5.385159 4.735567 6.148840 6.594753 6.096112 4.279172 5.672538 6.537793 0.000000 2.979625 5.261000 4.560303 6.694439 5.413812 5.126118 5.548559 4.873013 7.018372 3.363530 3.422376 3.856552 7.914973 2.129711 2.163572 1.081006 4.710359 8.693824 2.521787 5.635510 4.883251 3.837363 5.547142 5.096121 7.621692 7.526325 7.228449 4.939645 7.794625 8.559367 2.454416 0.000000 4.129787 6.062116 4.828170 6.349854 7.306904 5.911745 5.126850 4.828604 6.221260 3.982892 2.150695 2.595486 7.674305 4.810155 3.448913 4.585912 1.090848 8.712953 5.868219 4.331708 6.519165 4.285047 4.541566 5.847882 6.675370 6.015560 7.073497 2.336925 8.057704 7.644312 5.870820 5.557075 0.000000 2.948406 6.605008 5.560016 7.206672 7.743584 6.106060 5.278578 4.470515 6.404171 4.431921 2.158939 3.233216 8.490284 4.833340 2.872034 4.187122 1.095251 9.645912 4.709368 4.795904 6.478841 3.822967 4.090880 5.304050 7.101114 6.167350 7.054968 3.464998 8.666223 8.533405 5.897186 4.961272 1.769260 0.000000 2.947413 6.937979 5.583906 7.511275 7.966649 6.837789 6.267928 5.708487 7.529948 4.450537 2.160909 3.247425 8.913194 4.843571 2.873871 4.191655 1.095095 9.867275 4.708611 5.627492 7.268463 4.909782 5.540012 6.591449 8.071556 7.422845 8.262317 3.489853 9.237660 9.038058 5.908238 4.962945 1.769555 1.761499 0.000000 11.405342 4.460312 5.575244 3.387393 4.426732 5.306157 6.058529 7.526670 5.831404 6.923812 9.070201 7.720532 2.138862 7.647695 9.643876 9.000240 10.050550 1.093896 11.984164 6.032521 5.818020 7.902839 8.189087 7.797695 4.879055 6.639590 6.125829 7.416613 2.507024 2.501404 7.316160 9.651148 9.661251 10.570671 10.872463 0.000000 10.552737 3.967835 4.604728 2.685781 4.176244 5.163904 5.833574 7.292202 5.932928 6.004252 8.083984 6.693842 2.156394 6.887562 8.773783 8.239151 9.000504 1.092723 11.264479 5.513967 5.860625 7.493450 7.913051 7.783542 5.044875 6.659643 6.489097 6.297076 3.075401 2.511455 6.688131 8.984891 8.548365 9.652115 9.726913 1.773571 0.000000 10.242351 3.366785 4.394500 2.739790 2.982139 4.569558 5.616850 6.962571 5.831777 5.734141 8.047273 6.722569 2.159790 6.298015 8.466501 7.685235 9.182304 1.092205 10.682622 5.581826 5.004683 7.115491 7.769411 7.252237 5.088071 6.758470 6.143086 6.602361 2.513325 3.075922 5.848921 8.264249 8.929744 9.778442 9.922075 1.774371 1.778454 0.000000 2.440671 7.491211 6.586719 8.842406 7.684797 7.333066 7.541755 6.646028 8.998981 5.280745 4.411058 5.346243 10.130069 4.255222 3.059142 2.963573 5.191937 10.901562 1.090527 7.534485 7.111408 5.581943 7.073937 6.879470 9.683417 9.347154 9.232321 6.372871 10.062722 10.718764 4.674098 2.309398 6.222841 5.314992 5.008421 11.889093 11.106761 10.480378 0.000000 2.441376 7.178460 6.566199 8.580815 7.448990 6.643607 6.727435 5.599136 8.063894 5.264791 4.410282 5.337715 9.753660 4.242970 3.057118 2.956336 5.192418 10.698251 1.090575 6.924892 6.286939 4.637032 5.987032 5.634331 8.876575 8.367583 8.150046 6.359466 9.531600 10.289628 4.659297 2.304251 6.223328 5.009678 5.314658 11.609056 11.040397 10.342148 1.792104 0.000000 2.357604 8.596301 7.751855 9.904715 8.950726 8.157167 8.102640 6.953233 9.455402 6.376558 5.001598 6.176584 11.168673 5.497993 3.766012 4.111090 5.389985 12.096339 1.090945 8.144569 7.911132 5.970034 7.160057 7.117791 10.271678 9.639035 9.640215 7.127101 11.047381 11.651887 6.041420 3.600550 6.480270 5.177333 5.176577 13.054306 12.332707 11.768847 1.776971 1.777029 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7893,.0465,.0021;2.165,-.6998,-.2654;1.0168,-1.0624,.8382;3.2673,-.2526,.8093;2.5404,-1.8475,-1.1482;1.7126,.6187,-1.1194;1.2731,1.9088,-.5361;-.0704,2.3114,-1.1406;2.3459,2.978,-.7381;-.3492,-.8484,.597;-2.3818,.2626,1.299;-1.0247,-.0067,1.4712;4.64,.0422,.377;-1.005,-1.4578,-.4607;-3.0553,-.3395,.2103;-2.361,-1.1948,-.6519;-3.0884,1.1938,2.2482;5.5444,-1.1335,.6739;-5.2647,-.91,-1.4745;1.1405,1.7463,.5367;1.4899,.4645,-2.0948;-.8266,1.5433,-.9658;-.4173,3.2484,-.6979;.0305,2.4628,-2.2206;3.2897,2.6694,-.282;2.0327,3.9218,-.2824;2.5167,3.1514,-1.8052;-.4771,.4578,2.2827;4.64,.2969,-.685;4.9257,.928,.9437;-.4728,-2.1188,-1.1338;-2.86,-1.6693,-1.4852;-2.405,1.555,3.0179;-3.4961,2.063,1.721;-3.928,.6963,2.745;6.5717,-.8756,.4007;5.5216,-1.3787,1.7385;5.2434,-2.0131,.1005;-5.1416,-1.981,-1.3101;-4.7024,-.5912,-2.3529;-6.3224,-.6921,-1.6295; 0.6443496 0.1556403 0.1471277 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= 955 RedAO= T EigKep= 1.41D-06 NBF= 955 NBsUse= 952 1.00D-06 EigRej= 9.38D-07 NBFU= 952 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= 1045 1045 1045 1045 1045 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03023949284 -1529.11954099058 -0.089301497740 -1529.11925727042 0.000283720161 -1529.12098390675 -0.001726636333 -1529.12103738355 -0.000053476800 -1529.12104420199 -0.000006818438 -1529.12104489997 -0.000000697977 -1529.12104494601 -0.000000046041 -1529.12104495249 -0.000000006487 -1529.12104495287 -0.000000000381 -1529.12104495312 -0.000000000247 -1529.12104495327 -0.000000000146 -1529.12104495 12 1.524141296355e+03 -7.281401905296e+03 2.387429495019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413273482 LenY= 1412129652 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. PT24648.300S 2024-09-19T21:21:40.000 -88.85259 -77.17659 -19.16521 -19.15448 -19.09417 -14.31954 -10.23922 -10.22727 -10.21033 -10.20852 -10.19250 -10.18809 -10.18009 -10.17744 -10.17526 -10.16199 -10.15682 -10.15229 -10.15102 -7.93730 -6.65317 -5.90091 -5.89723 -5.89221 -4.81639 -4.81562 -4.81364 -1.08940 -1.04184 -0.97767 -0.90888 -0.87255 -0.80033 -0.77908 -0.77053 -0.75953 -0.73759 -0.69250 -0.68470 -0.66610 -0.63997 -0.61198 -0.59950 -0.59565 -0.57208 -0.53665 -0.51862 -0.49607 -0.48266 -0.47898 -0.46945 -0.45104 -0.45038 -0.44230 -0.43618 -0.42964 -0.42371 -0.41880 -0.41698 -0.41090 -0.40519 -0.39750 -0.38947 -0.38361 -0.38242 -0.37703 -0.37565 -0.36723 -0.35920 -0.34961 -0.34732 -0.34412 -0.33862 -0.32963 -0.31974 -0.31061 -0.30677 -0.28565 -0.26816 -0.25693 -0.21325 -0.02102 -0.01621 -0.00027 0.00567 0.01155 0.02056 0.02122 0.02380 0.03530 0.03610 0.03939 0.04461 0.04548 0.04978 0.05175 0.05423 0.05918 0.06437 0.06603 0.07065 0.07299 0.07734 0.07804 0.08356 0.08406 0.08708 0.09054 0.09461 0.09749 0.10074 0.10641 0.10893 0.10945 0.11052 0.11413 0.11610 0.12205 0.12253 0.12799 0.13209 0.13391 0.13593 0.13922 0.14529 0.14618 0.14803 0.15060 0.15724 0.15807 0.15952 0.16245 0.16575 0.17147 0.17403 0.17556 0.18148 0.18310 0.18604 0.18784 0.19032 0.19293 0.19533 0.19844 0.20055 0.20282 0.20692 0.20973 0.21285 0.21730 0.21845 0.22001 0.22403 0.22564 0.22994 0.23463 0.23656 0.23818 0.23958 0.24593 0.24951 0.25299 0.25526 0.25576 0.25831 0.26211 0.26735 0.26969 0.27159 0.27378 0.27620 0.28275 0.28476 0.28909 0.29230 0.29326 0.29706 0.30346 0.30467 0.30711 0.31444 0.31504 0.32026 0.32260 0.32431 0.32686 0.32933 0.33461 0.33741 0.34064 0.34654 0.34835 0.35005 0.35524 0.35713 0.36282 0.36547 0.36920 0.37601 0.37626 0.38192 0.38485 0.38790 0.39173 0.39730 0.40213 0.40694 0.40801 0.41461 0.42114 0.42149 0.43009 0.43355 0.43478 0.43695 0.44469 0.44942 0.45412 0.45641 0.45987 0.46238 0.46762 0.47567 0.48274 0.48614 0.49066 0.49337 0.49526 0.50482 0.51116 0.51632 0.51879 0.52139 0.52816 0.53267 0.53345 0.53604 0.53921 0.54290 0.54535 0.54894 0.55343 0.55633 0.57189 0.57222 0.57819 0.57961 0.58279 0.58515 0.58924 0.59130 0.60169 0.60276 0.60352 0.61597 0.61792 0.62004 0.62334 0.62768 0.63028 0.63507 0.63528 0.64164 0.64456 0.65186 0.65445 0.65951 0.66305 0.66364 0.67218 0.67510 0.68093 0.68899 0.69178 0.69619 0.70341 0.70410 0.70710 0.70892 0.71784 0.72174 0.72740 0.72832 0.73143 0.73523 0.73894 0.74426 0.74722 0.75303 0.75962 0.76123 0.76659 0.77824 0.78230 0.78598 0.79272 0.79795 0.80267 0.80554 0.81283 0.82131 0.82695 0.82957 0.83268 0.84094 0.84307 0.84858 0.85503 0.85654 0.86094 0.86337 0.87309 0.88091 0.88155 0.88810 0.89237 0.90311 0.90566 0.90848 0.91611 0.91848 0.92570 0.93109 0.93544 0.94154 0.94541 0.95923 0.96021 0.96377 0.97348 0.98125 0.98255 0.98932 0.99744 1.00037 1.00847 1.01418 1.02241 1.02815 1.03215 1.03425 1.04746 1.05713 1.05934 1.06669 1.07397 1.07591 1.08448 1.08802 1.09305 1.09431 1.09972 1.10555 1.10710 1.11893 1.12356 1.12848 1.13306 1.13466 1.14192 1.14413 1.14709 1.15503 1.15569 1.16141 1.16378 1.17005 1.17261 1.17427 1.18043 1.18254 1.18998 1.19372 1.19847 1.20614 1.21235 1.21609 1.21847 1.22872 1.22983 1.24259 1.24526 1.24601 1.25134 1.25521 1.26111 1.26519 1.28117 1.28274 1.28710 1.28906 1.29679 1.29896 1.30500 1.30961 1.31535 1.31666 1.32358 1.32931 1.33093 1.33762 1.34219 1.34881 1.35316 1.35820 1.36409 1.36854 1.37447 1.37913 1.38205 1.38771 1.39124 1.39397 1.40089 1.40595 1.41670 1.41970 1.42029 1.42894 1.43063 1.43105 1.43770 1.44734 1.45288 1.45948 1.47430 1.47825 1.48229 1.49281 1.49754 1.50274 1.51119 1.51407 1.52278 1.52631 1.52985 1.54299 1.54626 1.54750 1.55254 1.55704 1.56443 1.56940 1.57815 1.58307 1.59343 1.59839 1.61240 1.61544 1.61768 1.63374 1.64381 1.64683 1.65148 1.65882 1.67482 1.67887 1.68818 1.69447 1.69897 1.70585 1.71212 1.72323 1.72505 1.73462 1.75317 1.76686 1.77507 1.77985 1.79117 1.80261 1.80724 1.81484 1.82098 1.83852 1.84299 1.85052 1.85738 1.86634 1.86916 1.88008 1.88945 1.90461 1.91842 1.92908 1.93683 1.94010 1.94540 1.96595 1.96832 1.97323 1.98973 1.99779 2.00597 2.02056 2.02360 2.04046 2.04373 2.04925 2.05776 2.06914 2.07319 2.07682 2.08779 2.09020 2.09913 2.10158 2.11197 2.12168 2.13018 2.13817 2.13940 2.15578 2.15683 2.16388 2.18055 2.18498 2.19379 2.19788 2.21427 2.23568 2.24305 2.25494 2.26659 2.27705 2.28013 2.28983 2.29779 2.30048 2.31338 2.32816 2.33500 2.35233 2.36587 2.38143 2.38876 2.40151 2.42612 2.43577 2.44338 2.45959 2.46360 2.46998 2.50303 2.52366 2.53525 2.53978 2.57800 2.59670 2.61034 2.66133 2.66996 2.67455 2.68957 2.69857 2.70403 2.73633 2.74191 2.75081 2.75453 2.77532 2.79061 2.79509 2.80177 2.80776 2.81290 2.82533 2.84596 2.85486 2.87556 2.87684 2.88125 2.89198 2.89704 2.90575 2.91472 2.92315 2.92976 2.93613 2.94506 2.94650 2.95268 2.95728 2.96295 2.96768 2.97707 2.98565 2.99405 2.99897 3.00593 3.01990 3.03600 3.06120 3.06294 3.07619 3.08495 3.09768 3.11374 3.12158 3.12618 3.12672 3.13134 3.14168 3.14574 3.14884 3.15292 3.16938 3.17814 3.18459 3.19642 3.20118 3.21759 3.22032 3.22798 3.23133 3.23417 3.25115 3.26144 3.26381 3.26673 3.27552 3.28408 3.29178 3.29799 3.31987 3.32093 3.33346 3.34881 3.35381 3.35963 3.36452 3.37124 3.37506 3.38943 3.39830 3.41014 3.42372 3.42885 3.43923 3.44615 3.45824 3.46857 3.47870 3.49197 3.50615 3.52052 3.53222 3.53874 3.54549 3.55597 3.56554 3.58507 3.58898 3.59598 3.60281 3.60742 3.61327 3.62286 3.62621 3.63664 3.64643 3.65374 3.66254 3.67268 3.69316 3.69567 3.69982 3.71030 3.71934 3.72964 3.73821 3.74523 3.75551 3.76357 3.78198 3.80123 3.82050 3.83008 3.83734 3.85272 3.87093 3.87539 3.89896 3.91193 3.92084 3.92788 3.94266 3.95077 3.95577 3.96960 3.97834 3.98780 4.00852 4.03784 4.04431 4.07286 4.08943 4.09936 4.10501 4.14668 4.15685 4.16553 4.18549 4.19859 4.21035 4.23510 4.24254 4.25901 4.26799 4.27190 4.27369 4.28545 4.29080 4.29376 4.30977 4.31248 4.31768 4.32606 4.33227 4.34273 4.34999 4.35854 4.36124 4.37174 4.37445 4.38461 4.38586 4.39225 4.39837 4.40399 4.41076 4.42105 4.42859 4.45247 4.46316 4.46675 4.47672 4.48253 4.48567 4.48985 4.50313 4.51049 4.52795 4.53869 4.54630 4.54849 4.56344 4.57101 4.58282 4.58764 4.59004 4.60286 4.60699 4.61290 4.63412 4.64093 4.65242 4.66835 4.67143 4.68842 4.70687 4.71595 4.73019 4.75148 4.75601 4.76624 4.78274 4.79685 4.80825 4.82924 4.83970 4.85173 4.87041 4.88213 4.91207 4.95829 4.98290 5.01294 5.02956 5.06559 5.07357 5.08571 5.10146 5.12742 5.15999 5.17445 5.18619 5.20558 5.22317 5.24353 5.27660 5.28712 5.30359 5.33406 5.35237 5.38275 5.39985 5.41264 5.43504 5.45475 5.47693 5.51586 5.53195 5.55115 5.58550 5.59663 5.61336 5.61940 5.65925 5.68847 5.69587 5.71457 5.73850 5.74491 5.74921 5.76078 5.76566 5.77978 5.79056 5.80777 5.82010 5.82988 5.83664 5.84208 5.84849 5.85146 5.86853 5.91799 5.93493 5.97236 6.03665 6.11287 6.14256 6.26423 6.29985 6.30950 6.40472 6.52036 6.63501 6.71375 7.13455 7.15708 7.16349 7.17024 7.19453 7.19798 7.20810 7.21284 7.22278 7.22651 7.26295 7.29552 7.30342 7.31585 7.33409 7.34891 7.35991 7.37767 7.38575 7.40465 7.43409 7.46182 7.47547 7.49822 7.51061 7.52412 7.54999 7.55909 7.59495 7.64184 7.65353 7.68067 7.70358 7.73433 7.77170 7.78051 7.79236 7.87225 7.87438 7.88891 7.89383 7.91984 7.94717 7.95570 7.97055 8.00297 8.02263 8.08894 8.11244 8.12868 8.14910 8.15233 8.23455 8.25013 8.28019 8.29538 8.32361 8.34603 8.39344 8.44208 8.45529 8.46915 8.56295 8.58537 8.61030 8.69247 9.38215 10.37911 10.53922 10.67204 10.97317 11.14140 14.25015 14.32150 14.38105 14.39724 14.40838 14.43597 14.44983 14.45108 14.47488 14.53902 14.54358 14.55842 14.59672 14.77247 14.81716 14.91371 15.03521 15.15102 17.49901 17.96398 18.00770 24.00228 24.17934 24.23218 24.27159 24.42585 24.44718 24.50759 24.53405 24.92535 24.97574 25.33973 25.41020 25.78492 35.93987 50.15468 50.19125 50.25264 164.60775 189.67952 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 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.508190 0.875594 -0.784663 -0.413799 -0.522625 -0.803786 0.354479 -0.769191 -0.393411 0.920865 0.522777 -0.573648 0.144329 -0.252096 0.563519 -0.578108 -0.720335 -0.622263 -0.433163 0.166121 0.240044 0.274374 0.169804 0.170530 0.173285 0.159343 0.165251 0.156289 0.188655 0.168017 0.175282 0.163382 0.147297 0.193786 0.193667 0.163070 0.166473 0.164567 0.205631 0.207687 0.181159 -0.00000 -1.8146 5.9633 -1.3566 6.3792 -114.7577 -135.7397 -125.3972 19.1747 11.6167 1.1200 10.5405 -10.4415 -0.0990 19.1747 11.6167 1.1200 79.9840 23.4853 -7.0126 -14.5699 5.8000 -29.9538 -15.9377 13.0877 5.4127 -32.5063 -7072.4791 -1550.0598 -939.9621 216.6630 375.6706 53.6260 -0.7484 20.1256 3.6993 -1641.0551 -1444.5328 -427.9046 36.9717 48.4412 28.4999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Fenamiphos CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.121045 RMSD=3.733e-09 Dipole=0.000293,-2.4736675,-0.4242136 Quadrupole=12.1840576,-11.3185592,-0.8654985,-3.9568778,-12.2036573,-6.0097407 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.523208093 -1.3943572873 0.022407734 0 1.9654620608 1.1614894198 0.6180250229 0 0.6539525094 1.5640372741 -0.2683426602 0 3.0294927362 1.485486431 -0.5365262772 0 2.1091737241 1.9515194208 1.8800652099 0 1.9741546784 -0.4504501141 0.8898509883 0 1.8383664666 -1.4963876973 -0.1519874315 0 0.722158831 -2.4633360162 0.2375403168 0 3.1733961209 -2.2067220589 -0.3712956151 0 -0.5720608056 0.8926510805 -0.1407307972 0 -2.2941196514 -0.4085631072 -1.2360954203 0 -1.084291951 0.2831552335 -1.2787409585 0 4.4681710882 1.458196189 -0.2406896882 0 -1.2535673903 0.846409826 1.0648164931 0 -2.9874841603 -0.4780202346 -0.0048517903 0 -2.4621098209 0.1534564313 1.1274257954 0 -2.8199519441 -1.0779561954 -2.4781538793 0 4.9885260862 2.8658907883 -0.0505742045 0 -5.0815586358 -1.2393612619 1.750304887 0 1.5563852565 -0.9902026441 -1.0788624763 0 1.8208451159 -0.7430799109 1.846766992 0 -0.2261112641 -1.9379240545 0.3679071132 0 0.595040767 -3.223894339 -0.5369101005 0 0.9716076939 -2.9716241399 1.1750660082 0 3.9472398271 -1.4929139951 -0.6638785262 0 3.0789616329 -2.9586042212 -1.1600577907 0 3.4942869009 -2.7093806809 0.5464543565 0 -0.519634821 0.3341537695 -2.2021787965 0 4.6467269596 0.8366727199 0.6393359086 0 4.9203470976 0.9709799645 -1.1040875121 0 -0.8510912537 1.3305611588 1.9461485196 0 -2.9806221463 0.1170603564 2.0752624542 0 -2.1485686309 -0.9124963731 -3.3218463067 0 -2.9227635286 -2.158654702 -2.3329108307 0 -3.8090397619 -0.6946822099 -2.7502552229 0 6.0700310673 2.8314493237 0.1099562325 0 4.7904342126 3.4734963488 -0.936925969 0 4.5241128895 3.3407486792 0.8164567922 0 -5.2676402811 -0.1980037968 2.0152538369 0 -4.3663116306 -1.6872751332 2.4410643342 0 -6.0201296038 -1.7932705604 1.7995944366