Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Methoxychlor CONF17 gas EM64L-G16RevC.01 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 89 89 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C16H15Cl3O2)] C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.52899999999977 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5315,-2.8469,.4889;-.0328,-1.9192,-1.7748;1.3389,-2.9474,.5222;-4.7485,2.4914,.2387;4.922,2.1318,.173;-.0182,-.6059,.6736;-1.2725,.2154,.462;1.2836,.1345,.4533;-.0592,-1.9929,-.0048;-1.6519,.7855,-.7453;1.6555,.7323,-.7426;-2.1032,.4392,1.5598;2.1729,.2412,1.5225;-2.8047,1.5502,-.8607;2.8611,1.4072,-.8768;-3.251,1.1987,1.4677;3.3732,.9118,1.4122;-3.6159,1.7647,.2483;3.7336,1.5011,.2024;-5.139,3.1053,-.9621;5.3247,2.7436,-1.0248;-.0249,-.8762,1.7338;-1.0614,.6437,-1.6374;1.0142,.6869,-1.6094;-1.8443,.0081,2.5194;1.9192,-.2122,2.4733;-3.0493,1.9687,-1.8273;3.0981,1.8509,-1.8339;-3.8757,1.3587,2.3367;4.0428,.9835,2.2593;-4.3918,3.8193,-1.3231;-6.0593,3.645,-.7509;-5.3381,2.3772,-1.7549;5.4294,2.0238,-1.8431;6.2968,3.1923,-.8335;4.6338,3.5322,-1.3398; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476473/Gau-575546.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476473/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Methoxychlor CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.7722 1.7717 1.773 1.3457 1.404 1.3457 1.404 1.5141 1.5137 1.5446 1.0941 1.388 1.3948 1.3878 1.3948 1.3882 1.0792 1.3881 1.0793 1.3794 1.0834 1.3794 1.0834 1.3906 1.0813 1.3909 1.0813 1.3931 1.0821 1.3932 1.0822 1.0947 1.0876 1.0947 1.0949 1.0876 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.4402 118.4368 115.2616 113.8104 105.3319 113.4585 105.4948 101.7469 124.8084 118.062 117.1211 124.5171 118.3052 117.1746 108.1039 108.2306 109.4134 107.9174 113.6445 109.3868 121.7052 121.03 117.2633 121.7047 120.9769 117.3182 122.1043 119.3998 118.4957 122.0557 119.4317 118.5125 120.2061 118.3789 121.415 120.1739 118.3906 121.4355 120.0047 120.543 119.4521 120.0113 120.5392 119.4494 124.6513 116.4912 118.8575 124.6567 116.4648 118.8783 112.174 106.6346 112.2818 108.5356 108.6077 108.4711 112.2432 106.6241 112.2312 108.4999 108.5975 108.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 -1.3339 178.6043 -60.6067 -179.295 62.0346 -0.0146 -179.8286 -61.5548 179.7681 61.0871 63.0935 -115.8164 -70.4855 110.6045 178.9218 0.0119 -59.8786 119.4521 73.8618 -106.8075 -175.6139 3.7168 -52.7706 68.1574 -171.1726 172.8049 -66.2671 54.4029 59.9942 -179.0778 -58.4078 -178.7033 1.7607 0.2159 -179.32 178.6006 -1.2526 -0.3939 179.7529 179.4639 -0.7045 0.1263 179.9579 -179.2315 0.626 0.1486 -179.9939 0.0185 -179.9853 179.5712 -0.4327 -0.1051 179.8422 -179.9426 0.0047 0.3341 -179.8102 -179.8114 0.0442 -0.443 179.7048 179.6982 -0.154 179.8483 -0.0885 -0.1478 179.9154 -179.997 -0.1871 0.0573 179.8672 179.9749 -0.0832 0.1177 -179.9404 -179.7209 0.4539 0.1329 -179.6924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 597 A 576 A 927 597 2100.0391881765 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.68D-06 NBF= 576 NBsUse= 571 1.00D-06 EigRej= 9.75D-07 NBFU= 571 Berny optimization. local minimum Step number 32 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00389 0.00452 0.01176 0.01630 0.01646 0.01677 0.01961 0.02111 0.02190 0.02218 0.02226 0.02227 0.02232 0.02237 0.02245 0.02252 0.02256 0.02266 0.02268 0.02273 0.02295 0.02300 0.02337 0.02412 0.05199 0.05719 0.06384 0.09208 0.09677 0.10116 0.10134 0.10731 0.10740 0.13531 0.15291 0.15918 0.15967 0.15983 0.15999 0.16000 0.16001 0.16001 0.16003 0.16017 0.16027 0.16096 0.16171 0.19895 0.21520 0.21796 0.22336 0.22526 0.22967 0.23078 0.23460 0.23994 0.24709 0.24998 0.25002 0.25373 0.25781 0.26434 0.27709 0.28696 0.29744 0.30630 0.31499 0.33944 0.34260 0.34270 0.34274 0.34443 0.34721 0.35074 0.35094 0.35494 0.35583 0.35718 0.35742 0.35746 0.35836 0.36128 0.37300 0.37972 0.39370 0.42225 0.43003 0.43395 0.44739 0.44961 0.46071 0.46779 0.47010 0.47452 0.47590 0.48008 0.48688 0.49343 0.50870 0.55968 0.56898 -2.14901816e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.41414 3.41639 3.42736 2.57711 2.68736 2.57617 2.68770 2.88182 2.88091 2.94974 2.06519 2.63377 2.65000 2.63329 2.64810 2.63870 2.04198 2.63465 2.04444 2.61759 2.05065 2.61889 2.04872 2.63814 2.04368 2.64135 2.04349 2.64394 2.04687 2.64393 2.04675 2.07112 2.05756 2.07098 2.07086 2.05755 2.07097 2.06906 2.07026 1.97501 2.01324 1.84240 1.97146 1.86284 1.77501 2.18414 2.04645 2.05189 2.13523 2.08990 2.05786 1.89953 1.88143 1.91695 1.87136 1.98507 1.90637 2.12121 2.10350 2.05833 2.12127 2.09361 2.06824 2.12451 2.08506 2.07361 2.11895 2.08675 2.07748 2.09335 2.07503 2.11480 2.08917 2.07891 2.11508 2.09436 2.11673 2.07207 2.09447 2.11737 2.07135 2.17910 2.02306 2.08102 2.17658 2.02202 2.08456 1.94462 1.84760 1.94466 1.90781 1.90989 1.90792 1.94438 1.84731 1.94464 1.90811 1.91025 1.90781 0.00389 -3.13419 -1.07090 3.14003 1.06763 -0.01114 3.13924 -1.06221 -3.13451 1.07659 1.45882 -1.64153 -0.84899 2.33385 -2.79330 0.38954 -0.80679 2.31278 1.52125 -1.64236 -2.82574 0.29384 -0.81135 1.32219 -2.87135 -3.12082 -0.98728 1.10236 1.17237 -2.97728 -0.88763 -3.10061 0.05983 -0.00038 -3.12313 3.09749 -0.04070 -0.00605 3.13894 3.13433 0.00500 0.01437 -3.11496 -3.12869 0.01685 -0.00815 3.13739 0.00576 -3.13094 3.12897 -0.00773 -0.00799 3.14124 3.12152 -0.01244 0.00706 3.14078 -3.13792 -0.00419 -0.00442 3.13802 3.13325 -0.00749 3.14045 -0.00476 -0.00615 3.13182 -3.13744 -0.00493 -0.00364 3.12886 3.13679 -0.00150 0.00286 -3.13543 -3.13888 0.01101 0.00189 -3.13141 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -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 0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00011 -0.00010 0.00009 0.00008 0.00008 0.00004 0.00005 -0.00003 -0.00003 -0.00004 -0.00028 -0.00023 -0.00031 -0.00027 -0.00029 -0.00024 0.00003 0.00010 0.00005 0.00012 0.00004 0.00012 0.00007 0.00008 0.00009 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00003 0.00006 -0.00001 0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00007 0.00009 0.00000 0.00002 -0.00007 -0.00009 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -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 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00003 0.00000 0.00006 0.00005 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 0.00001 0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 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 0.00007 -0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 -0.00008 0.00009 0.00009 0.00009 0.00006 0.00006 -0.00003 -0.00003 -0.00003 -0.00030 -0.00028 -0.00030 -0.00028 -0.00026 -0.00024 0.00009 0.00014 0.00007 0.00013 0.00006 0.00011 0.00005 0.00006 0.00005 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00007 0.00009 0.00002 0.00004 -0.00007 -0.00011 -0.00002 -0.00006 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00004 3.41415 3.41635 3.42740 2.57711 2.68736 2.57617 2.68770 2.88181 2.88090 2.94978 2.06519 2.63379 2.64999 2.63330 2.64810 2.63869 2.04198 2.63465 2.04444 2.61760 2.05065 2.61889 2.04872 2.63815 2.04368 2.64134 2.04349 2.64393 2.04687 2.64393 2.04675 2.07112 2.05756 2.07097 2.07086 2.05755 2.07097 2.06906 2.07027 1.97508 2.01320 1.84239 1.97144 1.86285 1.77500 2.18414 2.04647 2.05188 2.13523 2.08991 2.05785 1.89953 1.88141 1.91696 1.87135 1.98506 1.90639 2.12122 2.10349 2.05833 2.12127 2.09361 2.06824 2.12451 2.08506 2.07361 2.11895 2.08674 2.07749 2.09335 2.07504 2.11479 2.08917 2.07892 2.11508 2.09437 2.11672 2.07207 2.09447 2.11738 2.07134 2.17910 2.02307 2.08101 2.17658 2.02202 2.08455 1.94462 1.84760 1.94467 1.90782 1.90989 1.90791 1.94438 1.84731 1.94464 1.90811 1.91025 1.90781 0.00378 -3.13427 -1.07081 3.14012 1.06772 -0.01109 3.13930 -1.06224 -3.13454 1.07656 1.45852 -1.64181 -0.84929 2.33357 -2.79356 0.38930 -0.80670 2.31293 1.52133 -1.64223 -2.82568 0.29395 -0.81130 1.32225 -2.87129 -3.12081 -0.98726 1.10238 1.17238 -2.97726 -0.88762 -3.10059 0.05984 -0.00038 -3.12314 3.09747 -0.04073 -0.00606 3.13893 3.13441 0.00509 0.01439 -3.11492 -3.12876 0.01673 -0.00817 3.13733 0.00577 -3.13093 3.12899 -0.00770 -0.00798 3.14124 3.12151 -0.01245 0.00706 3.14078 -3.13790 -0.00418 -0.00443 3.13801 3.13329 -0.00746 3.14046 -0.00478 -0.00615 3.13180 -3.13747 -0.00497 -0.00367 3.12884 3.13677 -0.00149 0.00285 -3.13541 -3.13885 0.01105 0.00192 -3.13137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001021 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.398704e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8067 1.8079 1.8137 1.3637 1.4221 1.3633 1.4223 1.525 1.5245 1.5609 1.0928 1.3937 1.4023 1.3935 1.4013 1.3963 1.0806 1.3942 1.0819 1.3852 1.0852 1.3859 1.0841 1.396 1.0815 1.3977 1.0814 1.3991 1.0832 1.3991 1.0831 1.096 1.0888 1.0959 1.0959 1.0888 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5484 118.6173 113.1598 115.3503 105.5619 112.9562 106.7327 101.7007 125.1421 117.2531 117.5648 122.3397 119.7423 117.9065 108.8349 107.7981 109.8331 107.2211 113.736 109.2269 121.5364 120.5217 117.9334 121.5396 119.9553 118.5015 121.7252 119.4651 118.8094 121.4069 119.5618 119.031 119.9401 118.8904 121.1689 119.7006 119.1126 121.1853 119.9982 121.2795 118.7209 120.004 121.3165 118.6794 124.8535 115.9127 119.2335 124.7086 115.8532 119.4363 111.4188 105.8598 111.4209 109.3097 109.4287 109.3156 111.4046 105.843 111.4196 109.3267 109.4492 109.3095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 0.2228 -179.5758 -61.3579 179.9105 61.1707 -0.6386 179.8653 -60.86 -179.5944 61.6839 83.5841 -94.0526 -48.6438 133.7195 -160.0445 22.3188 -46.2257 132.5127 87.1614 -94.1002 -161.9029 16.8356 -46.4868 75.7561 -164.516 -178.81 -56.5671 63.1608 67.1718 -170.5854 -50.8575 -177.652 3.4279 -0.0219 -178.942 177.4734 -2.3318 -0.3468 179.8481 179.584 0.2863 0.8235 -178.4742 -179.2606 0.9652 -0.4667 179.759 0.3298 -179.3899 179.2769 -0.4428 -0.4575 179.9799 178.8501 -0.7125 0.4043 179.9535 -179.7893 -0.2402 -0.2533 179.7954 179.5222 -0.4291 179.9345 -0.273 -0.3523 179.4402 -179.762 -0.2826 -0.2087 179.2707 179.7247 -0.086 0.164 -179.6467 -179.8445 0.631 0.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0431810022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5315,-2.8469,.4889;-.0328,-1.9192,-1.7748;1.3389,-2.9474,.5222;-4.7485,2.4914,.2387;4.922,2.1318,.173;-.0182,-.6059,.6736;-1.2725,.2154,.462;1.2836,.1345,.4533;-.0591,-1.9929,-.0048;-1.6519,.7855,-.7453;1.6555,.7323,-.7425;-2.1032,.4392,1.5598;2.1729,.2412,1.5225;-2.8047,1.5503,-.8607;2.8611,1.4072,-.8767;-3.251,1.1987,1.4677;3.3732,.9118,1.4122;-3.6159,1.7647,.2483;3.7336,1.5011,.2024;-5.139,3.1053,-.9621;5.3247,2.7436,-1.0248;-.0249,-.8762,1.7338;-1.0614,.6437,-1.6374;1.0142,.6869,-1.6094;-1.8443,.0081,2.5194;1.9192,-.2122,2.4732;-3.0493,1.9687,-1.8273;3.0981,1.8509,-1.8339;-3.8757,1.3587,2.3367;4.0429,.9835,2.2593;-4.3918,3.8193,-1.3231;-6.0593,3.645,-.7509;-5.3381,2.3772,-1.7549;5.4294,2.0238,-1.8431;6.2968,3.1924,-.8335;4.6338,3.5322,-1.3398; 0.000000 2.869004 0.000000 2.872328 2.866195 0.000000 6.237801 6.763569 8.168104 0.000000 8.156884 6.689871 6.225655 9.677388 0.000000 2.710418 2.778443 2.710579 5.670852 5.670182 0.000000 3.073384 3.331121 4.101974 4.160894 6.490555 1.514118 0.000000 4.100535 3.303745 3.083123 6.479758 4.160055 1.513683 2.557328 0.000000 1.772250 1.771701 1.772966 6.492973 6.469671 1.544593 2.562545 2.557042 0.000000 3.838296 3.316116 4.948340 3.669833 6.772847 2.572628 1.387999 3.236885 3.287050 0.000000 4.948197 3.308568 3.903892 6.713329 3.669670 2.568605 3.207984 1.387753 3.303230 3.307825 0.000000 3.503214 4.579102 4.939039 3.599188 7.358091 2.494985 1.394788 3.575965 3.541399 2.374254 4.417544 0.000000 4.932235 4.517127 3.444260 7.390393 3.599058 2.497797 3.605002 1.394819 3.507970 4.479783 2.374748 4.280888 0.000000 4.772632 4.533909 6.269858 2.423387 7.817200 3.842913 2.424685 4.521637 4.563413 1.388243 4.536156 2.754100 5.671886 0.000000 6.265527 4.499513 4.820395 7.766968 2.423709 3.840083 4.505403 2.424322 4.566008 4.557473 1.388079 5.614075 2.754918 5.667639 0.000000 4.503601 5.531043 6.257141 2.328955 8.327336 3.786615 2.427582 4.766978 4.747948 2.761455 5.401553 1.379386 5.508068 2.396725 6.549626 0.000000 6.247895 5.456410 4.452376 8.356716 2.328722 3.788195 4.792728 2.427009 4.714479 5.470152 2.761472 5.498766 1.379351 6.613678 2.397314 6.630654 0.000000 5.066599 5.522937 6.843206 1.345726 8.546083 4.329481 2.817411 5.167645 5.180199 2.409046 5.462169 2.401075 6.120072 1.390603 6.583669 1.393059 7.136518 0.000000 6.834317 5.458291 5.062167 8.539780 1.345739 4.328638 5.175015 2.816580 5.160965 5.514826 2.408759 6.085908 2.401214 6.624342 1.390885 7.104704 1.393162 7.354335 0.000000 7.109771 7.209672 8.988965 1.403995 10.171468 6.532313 5.032831 7.216529 7.260360 4.193848 7.200300 4.762703 8.236519 2.806635 8.178753 3.619857 9.105285 2.362582 9.091297 0.000000 8.975121 7.141932 7.118105 10.155291 1.403978 6.530733 7.219775 5.032229 7.242994 7.251566 4.193790 8.195394 4.762871 8.218205 2.806694 9.063237 3.619824 9.083684 2.362537 10.470134 0.000000 2.775458 3.660336 2.759995 5.990746 5.996322 1.094109 2.089420 2.091217 2.066628 3.399200 3.397573 2.465820 2.474562 4.510738 4.511934 3.845019 3.853225 4.698609 4.703485 7.019567 7.023619 0.000000 4.114225 2.765024 4.829237 4.530864 6.425955 2.826788 2.152991 3.182656 3.259074 1.079154 2.861873 3.368847 4.539598 2.112893 4.067848 3.839838 5.388693 3.367184 5.206892 4.810639 6.750370 3.840523 0.000000 4.834363 2.813381 4.225769 6.315104 4.531622 2.819435 3.121145 2.152305 3.302709 2.804319 1.079259 4.452313 3.368991 3.986232 2.113436 5.284173 3.840026 5.103946 3.367565 6.642987 4.811720 3.834033 2.076225 0.000000 3.517320 5.043377 4.780806 4.450044 7.469816 2.668021 2.145426 3.750741 3.682681 3.361496 4.838723 1.083414 4.145593 3.837388 5.969214 2.121903 5.409685 3.373779 6.221740 5.706856 8.452153 2.170102 4.277348 5.067367 0.000000 4.773524 4.976953 3.409450 7.534052 4.449972 2.673435 3.796735 2.145809 3.636714 4.909964 3.362014 4.176029 1.083431 6.044629 3.838228 5.452837 2.122067 6.284650 3.374035 8.522096 5.707066 2.183415 5.149223 4.277325 3.770263 0.000000 5.555116 4.921181 6.996056 2.725600 8.220015 4.697962 3.387019 5.228690 5.287425 2.126825 4.984023 3.834892 6.440260 1.081300 6.012600 3.389785 7.270490 2.161134 7.095448 2.531246 8.447981 5.470107 2.396549 4.266431 4.918278 6.923693 0.000000 6.992752 4.901019 5.627619 8.140979 2.726344 4.694156 5.200768 3.386765 5.299905 4.988247 2.126828 6.368977 3.835741 5.990085 1.081329 7.185921 3.390443 7.029989 2.161625 8.377549 2.531654 5.469826 4.335627 2.397548 6.839184 4.919147 6.148538 0.000000 5.157212 6.512812 7.001915 2.538966 9.092778 4.637436 3.405664 5.627074 5.593023 3.843538 6.361478 2.142584 6.204642 3.377413 7.464106 1.082086 7.321281 2.143338 7.904225 3.940597 9.892698 4.493013 4.921885 6.319324 2.446259 6.005663 4.288784 8.140663 0.000000 6.991409 6.427351 5.077499 9.145744 2.538546 4.640341 5.663318 3.405335 5.550856 6.441830 3.843652 6.209671 2.142596 7.546194 3.378011 7.339841 1.082187 7.956823 2.143485 9.959183 3.940359 4.503483 6.430668 4.922172 5.973076 2.446499 8.244353 4.289449 7.927826 0.000000 7.476880 7.220491 9.057298 2.080791 9.582935 6.534368 5.089685 6.995972 7.368283 4.128560 6.814443 4.997329 7.999769 2.807350 7.656522 3.994676 8.731060 2.700439 8.586228 1.094689 9.780456 7.103709 4.612473 6.254515 5.981621 8.396139 2.341191 7.761097 4.440151 9.592655 0.000000 8.011479 8.266031 9.990690 2.007041 11.123430 7.522915 6.012221 8.227468 8.267060 5.253752 8.246302 5.591641 9.193658 3.871961 9.197627 4.335084 10.055903 3.240961 10.069993 1.087563 11.422888 7.939094 5.896813 7.714999 6.456630 9.430283 3.609494 9.394100 4.419104 10.871872 1.771460 0.000000 6.842237 6.826783 8.838450 2.082103 10.442468 6.564867 5.110456 7.331559 7.072990 4.140111 7.255368 5.020624 8.468683 2.810897 8.302888 4.016197 9.384254 2.711747 9.321637 1.094723 10.694021 7.140408 4.616109 6.574892 6.007357 8.789242 2.326051 8.452940 4.462826 10.298430 1.778071 1.770770 0.000000 8.809956 6.736983 6.858491 10.399144 2.081743 6.551712 7.314247 5.102020 7.045336 7.272048 4.137754 8.416076 5.010935 8.306019 2.812504 9.326911 4.007670 9.287511 2.707922 10.660036 1.094869 7.138132 6.639071 4.619082 8.717811 5.995951 8.478871 2.337687 10.222407 4.453556 9.997533 11.653768 10.773605 0.000000 9.975114 8.190075 8.007159 11.119312 2.006915 7.521747 8.236123 6.011543 8.244465 8.305525 5.253674 9.157904 5.591636 9.248486 3.872045 10.021475 4.334905 10.073185 3.240887 11.436807 1.087592 7.944015 7.828455 5.897898 9.362583 6.456648 9.478066 3.609936 10.811644 4.418630 10.718161 12.364592 11.699693 1.771232 0.000000 9.058088 7.189210 7.503944 9.570965 2.081501 6.543647 7.009432 5.097484 7.371121 6.885358 4.131156 7.960033 5.008008 7.712976 2.805891 8.688961 4.003703 8.585099 2.704508 9.789427 1.094744 7.112320 6.392808 4.612013 8.323396 5.994112 7.855735 2.330094 9.521200 4.449575 9.030243 10.709887 10.047146 1.778121 1.771228 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4253,3.0206,-.2124;.0473,1.8517,1.9547;1.4466,3.013,-.2608;-4.8469,-2.1925,-.3771;4.8305,-2.2117,-.3613;-.0016,.746,-.5938;-1.2859,-.0412,-.4403;1.2714,-.0596,-.446;.015,2.0726,.1971;-1.6812,-.6942,.7189;1.6257,-.7683,.6934;-2.1302,-.1412,-1.546;2.1505,-.1115,-1.5276;-2.8624,-1.421,.7802;2.8047,-1.4977,.7615;-3.3062,-.8611,-1.5075;3.3243,-.8346,-1.4829;-3.6868,-1.5116,-.3359;3.6675,-1.5355,-.3288;-5.255,-2.8882,.7721;5.215,-2.9356,.7786;-.003,1.1032,-1.6279;-1.0812,-.6496,1.6148;.991,-.7701,1.5663;-1.8594,.3576,-2.4688;1.91,.4284,-2.4356;-3.1182,-1.9083,1.711;3.029,-2.028,1.6768;-3.9411,-.9244,-2.3815;3.9864,-.8617,-2.3385;-4.5344,-3.6578,1.0668;-6.1966,-3.3728,.5247;-5.4215,-2.221,1.6239;5.3518,-2.2905,1.6526;6.1679,-3.404,.5429;4.4955,-3.7204,1.0331; 0.2919951 0.1613186 0.1213393 -101.56413 -101.56059 -101.56056 -19.16404 -19.16395 -10.35417 -10.24059 -10.24050 -10.23127 -10.23116 -10.21751 -10.18678 -10.18635 -10.18178 -10.18167 -10.18087 -10.18072 -10.17860 -10.17837 -10.17429 -10.17400 -9.48015 -9.47639 -9.47638 -7.24508 -7.24143 -7.24141 -7.23447 -7.23435 -7.23072 -7.23071 -7.23051 -7.23051 -1.08901 -1.08890 -0.95691 -0.87752 -0.86684 -0.84019 -0.83723 -0.81056 -0.77071 -0.76534 -0.75946 -0.73946 -0.70739 -0.69071 -0.63344 -0.62269 -0.61373 -0.60244 -0.58062 -0.55149 -0.54887 -0.51958 -0.50656 -0.49764 -0.49504 -0.48378 -0.48347 -0.48054 -0.46485 -0.46292 -0.45110 -0.44221 -0.43713 -0.43285 -0.42319 -0.41578 -0.39230 -0.39123 -0.38835 -0.37324 -0.37146 -0.36674 -0.35374 -0.35007 -0.34173 -0.33758 -0.33569 -0.33144 -0.32285 -0.31578 -0.31149 -0.30128 -0.26637 -0.26296 -0.23907 -0.22499 -0.03795 -0.02615 -0.01465 -0.01309 -0.00587 -0.00445 0.00143 0.00293 0.00995 0.01152 0.01990 0.02419 0.02855 0.03158 0.03204 0.03977 0.04019 0.04526 0.04811 0.05663 0.06096 0.06108 0.06985 0.07103 0.07942 0.08336 0.08542 0.08999 0.09431 0.09725 0.09904 0.10162 0.10288 0.11136 0.11195 0.11605 0.12059 0.12555 0.12907 0.13315 0.13357 0.13993 0.14267 0.14450 0.14571 0.14774 0.14888 0.15011 0.15093 0.15850 0.16244 0.16593 0.16854 0.17392 0.17420 0.17523 0.17811 0.18004 0.18641 0.18866 0.19153 0.19756 0.19815 0.20070 0.20520 0.20547 0.20878 0.21447 0.21836 0.22086 0.22139 0.22356 0.22953 0.23070 0.23220 0.23429 0.23954 0.24348 0.24955 0.25273 0.25929 0.25996 0.26237 0.26504 0.27226 0.27470 0.27534 0.27847 0.27991 0.28655 0.28765 0.29386 0.29608 0.30034 0.30291 0.30575 0.31107 0.31172 0.31541 0.31895 0.32852 0.33171 0.33420 0.33479 0.33919 0.34520 0.35151 0.35429 0.36652 0.36869 0.37084 0.38075 0.38933 0.39138 0.39681 0.41152 0.41325 0.43100 0.43141 0.44155 0.44616 0.46427 0.46803 0.47492 0.48514 0.48685 0.49041 0.49442 0.49819 0.50308 0.51067 0.51248 0.52264 0.52381 0.53637 0.53672 0.54698 0.54858 0.55003 0.55709 0.56267 0.57034 0.58016 0.58636 0.58780 0.59492 0.59889 0.60698 0.60930 0.61760 0.62668 0.63369 0.63919 0.64115 0.64300 0.65105 0.65558 0.66251 0.66888 0.67366 0.67623 0.68394 0.68947 0.69227 0.69754 0.70966 0.71126 0.71410 0.71685 0.72137 0.72452 0.72554 0.73571 0.73674 0.73993 0.74957 0.75122 0.75567 0.77162 0.78460 0.78578 0.79553 0.79787 0.82811 0.83962 0.84656 0.85399 0.85913 0.86434 0.86590 0.87558 0.87932 0.88313 0.89412 0.89916 0.90126 0.90402 0.91185 0.92006 0.92360 0.93521 0.93974 0.94417 0.95292 0.97004 0.97392 0.98008 0.98771 0.99274 0.99813 1.00330 1.00764 1.01629 1.01937 1.02469 1.03306 1.04034 1.04449 1.05274 1.06016 1.06732 1.08370 1.08839 1.09239 1.09332 1.10580 1.11497 1.13148 1.14755 1.15566 1.17249 1.17987 1.19035 1.21778 1.23145 1.23889 1.24339 1.27068 1.27518 1.28429 1.28469 1.30352 1.31012 1.31701 1.32823 1.36070 1.38464 1.39241 1.40980 1.41429 1.42298 1.43524 1.43561 1.45941 1.47792 1.48427 1.50004 1.50946 1.51535 1.52865 1.53628 1.53825 1.55911 1.56827 1.57425 1.57563 1.58267 1.59336 1.59470 1.60020 1.60338 1.60652 1.60829 1.62076 1.64961 1.66995 1.68404 1.68623 1.68735 1.69128 1.69295 1.70324 1.72544 1.73019 1.74409 1.75202 1.75690 1.78220 1.78414 1.78893 1.79282 1.80957 1.81130 1.82696 1.82839 1.86077 1.86674 1.86976 1.89049 1.89286 1.90010 1.90835 1.92760 1.92786 1.94284 1.96426 1.97330 1.97515 1.99666 2.01038 2.01331 2.03243 2.04040 2.05957 2.06804 2.07092 2.08635 2.08883 2.08978 2.09965 2.10866 2.10916 2.11407 2.11579 2.14773 2.14901 2.20269 2.20822 2.20853 2.22494 2.28928 2.29824 2.31008 2.31221 2.32999 2.33403 2.35357 2.36418 2.36514 2.38425 2.40316 2.40482 2.41962 2.42806 2.43241 2.44152 2.44757 2.45374 2.47294 2.47657 2.47720 2.50813 2.50906 2.51554 2.54196 2.54904 2.55627 2.59508 2.59686 2.61662 2.63128 2.64108 2.65425 2.66549 2.68813 2.70848 2.71527 2.71962 2.73067 2.73278 2.74672 2.75745 2.77250 2.78282 2.78872 2.80876 2.81283 2.81387 2.83121 2.83262 2.83552 2.84599 2.88007 2.88641 2.88995 2.89887 2.92597 2.95515 2.95662 2.95970 2.97134 2.98251 2.99950 3.05703 3.06260 3.06288 3.08168 3.09597 3.11636 3.11777 3.12349 3.12597 3.12911 3.13932 3.21825 3.22607 3.26084 3.26327 3.27252 3.34697 3.37055 3.39451 3.42500 3.43261 3.47316 3.48531 3.52361 3.52755 3.61541 3.62913 3.63777 3.64781 3.73846 3.74320 3.76881 3.76904 3.83845 3.83892 3.89166 4.00535 4.00872 4.09566 4.09622 4.14777 4.15866 4.17063 4.18714 4.21725 4.22252 4.33098 4.38707 4.86278 4.87355 5.01901 5.02010 5.40653 5.40721 5.81571 5.81686 9.82917 9.83162 9.89510 23.47514 23.62898 23.63313 23.86286 23.91207 23.91223 23.96750 23.97327 23.98373 23.98641 24.08427 24.09040 24.13078 24.13884 24.21336 24.21600 25.94289 25.98427 26.06295 26.13184 26.13713 26.14188 26.58964 26.69052 26.86649 49.96305 49.96636 215.83596 215.83648 215.92472 1-A. -0.0502 -3.5078 1.5650 3.8414 -133.9609 -145.0640 -136.3181 -0.0178 -0.2624 -12.1254 4.4868 -6.6164 2.1296 -0.0178 -0.2624 -12.1254 -1.8469 -29.9140 0.5736 1.0882 -68.3800 59.3078 -0.2424 -0.0305 24.9335 -0.6599 -6860.6719 -3454.1039 -1020.2946 4.9860 -8.0192 -5.6083 -66.0548 1.0803 -9.3463 -1516.1684 -1321.2705 -768.0528 -198.8590 1.6789 1.6735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6572,-2.8734,.175;.2887,-1.9632,-1.8316;1.2133,-3.1485,.6663;-4.5507,2.7586,.1874;4.9274,2.0635,.2036;-.0385,-.6942,.6702;-1.2656,.1812,.4387;1.2761,.0572,.4933;-.0543,-2.0737,-.06;-1.8253,.465,-.8057;1.5141,.8975,-.5925;-1.8457,.7843,1.564;2.2838,-.0681,1.459;-2.9238,1.3172,-.9352;2.7197,1.5834,-.7333;-2.9308,1.6382,1.4546;3.486,.6111,1.3405;-3.4817,1.912,.1979;3.7159,1.4392,.2365;-5.1602,3.0683,-1.0596;5.2242,2.9173,-.8945;-.0887,-.9979,1.7188;-1.4269,.0129,-1.7027;.7494,1.0379,-1.3447;-1.436,.5828,2.5484;2.1255,-.7117,2.3169;-3.3302,1.4998,-1.9207;2.8627,2.2252,-1.5918;-3.3738,2.0996,2.3287;4.2627,.5158,2.0894;-4.4561,3.5651,-1.7368;-5.9792,3.7479,-.8298;-5.5596,2.17,-1.5439;5.2054,2.3696,-1.8434;6.2302,3.2933,-.7152;4.526,3.7605,-.9459; 0.000000 2.939642 0.000000 2.925189 2.915367 0.000000 6.331830 7.056365 8.267228 0.000000 8.229862 6.471041 6.416670 9.503587 0.000000 2.759397 2.824315 2.755095 5.702208 5.699369 0.000000 3.090857 3.488359 4.157325 4.183120 6.476966 1.524995 0.000000 4.158616 3.234595 3.210991 6.429861 4.176243 1.524510 2.545283 0.000000 1.806686 1.807874 1.813683 6.605339 6.480972 1.560936 2.607776 2.572338 0.000000 3.483505 3.379014 4.945430 3.697956 7.012378 2.591317 1.393732 3.387151 3.183960 0.000000 4.986599 3.349776 4.247978 6.391749 3.693736 2.557095 3.050117 1.393479 3.401699 3.374109 0.000000 3.917067 4.861537 5.062612 3.620769 7.025781 2.500134 1.402320 3.379432 3.743617 2.391202 3.993943 0.000000 5.005031 4.289575 3.356138 7.504532 3.620472 2.531298 3.701531 1.401316 3.434650 4.722110 2.394435 4.217878 0.000000 4.516417 4.678149 6.294689 2.446381 7.968427 3.866315 2.434760 4.611714 4.527532 1.396339 4.470929 2.773507 5.896694 0.000000 6.312371 4.437935 5.159431 7.422128 2.445832 3.842584 4.384337 2.432707 4.639311 4.681214 1.394197 5.172913 2.779130 5.653442 0.000000 4.859440 5.842510 6.380271 2.341999 7.968524 3.797501 2.434760 4.595861 4.934268 2.776260 4.949428 1.385169 5.486720 2.411273 6.059571 0.000000 6.320847 5.187745 4.444627 8.398266 2.340813 3.817793 4.855495 2.430700 4.658709 5.730478 2.776134 5.339223 1.385856 6.838424 2.415232 6.499552 0.000000 5.121413 5.775098 6.918831 1.363749 8.410417 4.344024 2.822168 5.115050 5.262989 2.417544 5.158662 2.411246 6.225079 1.396043 6.279497 1.399112 7.179589 0.000000 6.890072 5.253562 5.243613 8.371391 1.363252 4.339979 5.141855 2.815784 5.161700 5.721959 2.414233 5.755216 2.411906 6.743443 1.397740 6.760350 1.399106 7.213167 0.000000 7.007033 7.456708 9.069077 1.422090 10.215912 6.586366 5.074270 7.273519 7.315013 4.238269 7.033997 4.804729 8.461279 2.843069 8.025225 3.651847 9.303518 2.394955 9.116946 0.000000 9.057033 7.004101 7.437583 9.835886 1.422269 6.571711 7.168033 5.068881 7.312246 7.464437 4.235020 7.783115 4.805909 8.303770 2.842109 8.582442 3.651676 8.831524 2.395541 10.386810 0.000000 2.891535 3.698631 2.725398 6.030489 6.068699 1.092849 2.100988 2.116079 2.079120 3.395513 3.391742 2.507487 2.561442 4.521286 4.534706 3.885501 3.938366 4.721558 4.755211 7.069227 7.098237 0.000000 3.450970 2.620095 4.751517 4.568341 6.943801 2.838714 2.154029 3.482923 2.989347 1.080571 3.265712 3.382512 4.875684 2.128619 4.538839 3.856388 5.809988 3.382423 5.678347 4.866876 7.302500 3.810414 0.000000 4.837323 3.075109 4.667520 5.779201 4.572211 2.771486 2.823933 2.148897 3.461014 2.692191 1.081872 3.906301 3.382103 3.706497 2.133949 4.662647 3.857725 4.587510 3.385513 6.255124 4.874320 3.772594 2.432100 0.000000 4.198468 5.351761 4.948079 4.473249 6.941397 2.666682 2.154330 3.443105 3.971139 3.378706 4.320583 1.085158 3.930323 3.858586 5.388938 2.131893 5.068146 3.387658 5.711422 5.750198 7.852457 2.236555 4.289110 4.487688 0.000000 4.854866 4.706459 3.081387 7.819805 4.474158 2.719337 3.977961 2.153621 3.500924 5.171505 3.380514 4.309888 1.084136 6.339437 3.863218 5.641987 2.134052 6.543218 3.388805 8.875238 5.751888 2.311322 5.413103 4.285148 3.796485 0.000000 5.129861 5.009652 6.995862 2.741989 8.545055 4.728800 3.401179 5.396885 5.192629 2.139745 5.059068 3.854660 6.737758 1.081470 6.165883 3.401616 7.608278 2.163637 7.369149 2.559425 8.731549 5.476498 2.425048 4.145805 4.939790 7.253421 0.000000 7.038989 4.922030 6.057780 7.642606 2.740908 4.696495 5.034269 3.400803 5.416280 5.068960 2.140131 5.848454 3.860252 5.894065 1.081368 6.571931 3.404748 6.599428 2.165257 8.084643 2.557707 5.482684 4.827828 2.436598 6.190135 4.944381 6.243919 0.000000 5.684702 6.872325 7.165708 2.530754 8.568938 4.656181 3.420096 5.400134 5.843089 3.859346 5.819812 2.156368 6.120754 3.386450 6.839077 1.083156 7.088665 2.141780 7.421384 3.950979 9.218593 4.556169 4.939325 5.623320 2.470623 6.176180 4.291766 7.367517 0.000000 7.084929 6.108397 4.975034 9.291044 2.528537 4.688088 5.779105 3.417199 5.473707 6.741522 3.859114 6.136785 2.157323 7.838141 3.389440 7.308156 1.083096 8.093298 2.141277 10.257756 3.949091 4.621984 6.855956 4.940571 5.717485 2.475037 8.642934 4.293413 7.802611 0.000000 7.276160 7.285883 9.109811 2.088510 9.698958 6.591679 5.134472 7.080722 7.347329 4.171131 6.638440 5.043985 8.296930 2.836058 7.511726 4.027880 9.015154 2.724940 8.671472 1.095988 9.738439 7.199767 4.668536 5.799735 6.031395 8.834032 2.359430 7.441868 4.455040 9.997727 0.000000 7.970663 8.538601 10.076273 2.013494 11.084206 7.568017 6.045605 8.246938 8.342000 5.294636 8.020698 5.621335 9.385009 3.905758 8.964695 4.354535 10.204954 3.265706 10.023094 1.088814 11.234351 7.982325 5.952818 7.272076 6.486252 9.771198 3.641644 9.004406 4.413825 11.129457 1.782108 0.000000 6.604448 7.167195 8.890610 2.088477 10.632136 6.602143 5.130750 7.439149 7.107682 4.170927 7.249971 5.037049 8.691685 2.836359 8.339559 4.022915 9.621504 2.723650 9.473054 1.095913 10.829164 7.114207 4.664484 6.412823 6.022459 9.070292 2.358282 8.422656 4.447460 10.602545 1.789211 1.782112 0.000000 8.869004 6.553494 7.258494 9.972889 2.088387 6.573011 7.202173 5.123213 7.112547 7.357745 4.166258 7.990123 5.038238 8.247288 2.833596 8.809688 4.023181 8.935449 2.722188 10.418701 1.095851 7.215098 7.040060 4.677473 8.160226 6.024007 8.580183 2.360614 9.543723 4.448894 9.735809 11.314769 10.771078 0.000000 10.051440 8.011176 8.280980 10.831832 2.013425 7.557516 8.197740 6.039507 8.290261 8.538095 5.291125 8.758391 5.621327 9.367476 3.904775 9.558831 4.353191 9.851988 3.265692 11.397818 1.088807 8.016672 8.388544 5.960067 8.761728 6.487042 9.801556 3.639921 10.145257 4.410386 10.738444 12.218408 11.872148 1.782179 0.000000 9.137688 7.176396 7.829930 9.201936 2.088617 6.579610 6.947743 5.133003 7.470068 7.156814 4.170505 7.466997 5.046649 7.840306 2.836803 8.116094 4.028378 8.297492 2.728092 9.711602 1.095912 7.144154 7.074961 4.672752 7.606147 6.033960 8.232923 2.353896 8.711405 4.450919 9.018995 10.505899 10.227780 1.789324 1.782039 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,3.0619,-.0718;.3628,1.9218,1.9293;1.4296,3.1493,-.4903;-4.7535,-2.3379,-.4099;4.7478,-2.3351,-.1981;.0053,.7955,-.636;-1.2866,.0021,-.4714;1.2579,-.057,-.4677;.0711,2.1377,.1582;-1.895,-.2966,.7465;1.4089,-.9611,.5818;-1.8815,-.5051,-1.6356;2.2949,.0384,-1.4055;-3.0546,-1.0716,.8129;2.5584,-1.7388,.7148;-3.0274,-1.2819,-1.589;3.4421,-.7312,-1.2945;-3.6264,-1.5718,-.3583;3.5853,-1.6234,-.2263;-5.4133,-2.659,.8083;4.9561,-3.2575,.8643;.0022,1.1496,-1.6698;-1.4867,.0838,1.6718;.6183,-1.0796,1.3107;-1.4349,-.2893,-2.6008;2.2038,.7304,-2.2351;-3.4965,-1.2689,1.7801;2.6344,-2.4277,1.5448;-3.4813,-1.6694,-2.4929;4.2412,-.6586,-2.0219;-4.7631,-3.2361,1.4756;-6.2733,-3.266,.5299;-5.7587,-1.757,1.3262;4.954,-2.7537,1.8375;5.9365,-3.6972,.6882;4.1981,-4.049,.8615; 0.2768230 0.1648980 0.1203691 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 583 583 583 583 583 MxSgAt= 36 MxSgA2= 36. 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= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 -1.97336905e-02 -1.38006533e+00 6.15735770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014741784 -0.008006295 0.005427160 0.000236045 0.001056724 -0.017222918 0.013939637 -0.009154498 0.005767057 -0.008169989 0.003252670 0.006929142 0.008558481 0.002338876 0.006646014 -0.000060503 0.002134905 0.005268320 0.000803040 0.000710306 -0.000186108 -0.000483794 0.000791507 -0.000071452 0.000061664 0.004454563 0.001311649 0.003031538 -0.000285031 -0.004791290 -0.003325715 0.000337408 -0.004592252 0.000821820 -0.001545203 0.005347757 -0.000860232 -0.001556440 0.005355989 -0.000486947 0.001966724 -0.006199077 0.000567260 0.002142087 -0.006114319 -0.002148536 0.000032912 0.004727098 0.002373791 -0.000287928 0.004686576 0.006238257 -0.004353380 0.000923663 -0.006628020 -0.003846800 0.001021404 -0.005404096 0.006168912 -0.009431708 0.005612091 0.006014797 -0.009510359 0.000026706 0.000034335 -0.000914486 0.000729166 -0.000605307 0.000095361 -0.000722852 -0.000576362 0.000133072 0.000350125 -0.000646263 0.000932607 -0.000352036 -0.000705642 0.000817282 -0.000606902 0.000241095 0.000210250 0.000623872 0.000245841 0.000249705 -0.001344219 0.000900575 -0.000117928 0.001415031 0.000718243 -0.000233456 0.001790789 0.000675481 0.000574041 -0.001083032 0.000327274 0.001284589 0.000077824 -0.002020776 -0.000139822 -0.000300548 -0.001940685 -0.000128283 0.001141393 0.000180752 0.001226546 -0.001679324 0.000804622 0.000718178 0.017222918 0.004257623 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.06471662443 -2150.06472923700 -0.000012612562 -2150.06472914335 0.000000093652 -2150.06472939216 -0.000000248820 -2150.06472940454 -0.000000012373 -2150.06472940668 -0.000000002138 -2150.06472940686 -0.000000000180 -2150.06472940697 -0.000000000117 -2150.06472940703 -0.000000000053 -2150.06472940719 -0.000000000160 -2150.06472941 10 2.143528161020e+03 -9.240538286974e+03 2.862962587823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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) PT97632.700S Sun Sep 8 01:50:58 2024 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 Cl Cl Cl O O C C C 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 -0.060007 -0.295341 -0.049082 -0.159598 -0.159715 0.413566 0.796550 0.715897 0.090213 -0.822134 -0.792486 0.028198 0.141045 0.250991 0.250566 -0.426853 -0.448700 -0.494616 -0.441427 -0.249907 -0.250900 0.151642 0.102628 0.099951 0.112702 0.112563 0.118620 0.118503 0.125381 0.125285 0.144627 0.157830 0.145815 0.146345 0.157826 0.144024 -0.00000 -101.56674 -101.56346 -101.56335 -19.16243 -19.16204 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17607 -9.48176 -9.47828 -9.47826 -7.24684 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23243 -1.07763 -1.07725 -0.94368 -0.87478 -0.86366 -0.83674 -0.83354 -0.80799 -0.76727 -0.76310 -0.75826 -0.73667 -0.70511 -0.68986 -0.63280 -0.62308 -0.61263 -0.60067 -0.57818 -0.54746 -0.54377 -0.51533 -0.50221 -0.49903 -0.48682 -0.47981 -0.47925 -0.47390 -0.46439 -0.46001 -0.45137 -0.44161 -0.43534 -0.43313 -0.42500 -0.41330 -0.39665 -0.38866 -0.38741 -0.37457 -0.37147 -0.36608 -0.35227 -0.34883 -0.34092 -0.33759 -0.33493 -0.33068 -0.32383 -0.31706 -0.31266 -0.30436 -0.26593 -0.26328 -0.23941 -0.22452 -0.04888 -0.02747 -0.02167 -0.01553 -0.01205 -0.00852 -0.00252 0.00137 0.00416 0.01097 0.01979 0.02258 0.02852 0.02972 0.03130 0.03891 0.04112 0.04385 0.04869 0.05529 0.05930 0.06089 0.06577 0.07316 0.07707 0.08149 0.08708 0.09004 0.09239 0.09539 0.09833 0.10040 0.10609 0.11008 0.11297 0.11820 0.11864 0.12196 0.12462 0.13194 0.13330 0.13413 0.13781 0.14106 0.14340 0.14505 0.14603 0.14997 0.15350 0.15604 0.15809 0.15904 0.16219 0.16841 0.17160 0.17360 0.17610 0.18092 0.18754 0.18801 0.19416 0.19513 0.19752 0.20064 0.20149 0.20392 0.20938 0.21101 0.21314 0.21580 0.21984 0.22094 0.22450 0.22903 0.23200 0.23608 0.23918 0.24085 0.24342 0.24678 0.25179 0.25355 0.25928 0.26309 0.26612 0.26835 0.27065 0.27186 0.27578 0.28074 0.28427 0.28577 0.28928 0.29376 0.29907 0.30274 0.30592 0.31136 0.31260 0.31655 0.31958 0.32475 0.32656 0.33341 0.33690 0.34335 0.35067 0.35230 0.35784 0.35855 0.36909 0.37229 0.37729 0.38471 0.38868 0.39925 0.41401 0.41875 0.43242 0.43365 0.43598 0.44375 0.46144 0.46720 0.47575 0.47826 0.48532 0.49322 0.49696 0.50196 0.50679 0.51196 0.51426 0.52177 0.52773 0.53312 0.53541 0.53805 0.54209 0.55161 0.55453 0.56227 0.57238 0.58430 0.58676 0.59267 0.59461 0.59771 0.60622 0.61082 0.61537 0.62610 0.62783 0.63294 0.63634 0.64388 0.64688 0.65087 0.65808 0.66580 0.66908 0.67268 0.67967 0.68492 0.69811 0.70038 0.70489 0.71002 0.71544 0.72035 0.72341 0.73278 0.73435 0.73821 0.74339 0.74827 0.75262 0.75402 0.76805 0.76998 0.78448 0.78755 0.79221 0.80852 0.81505 0.83384 0.83810 0.84510 0.85363 0.86139 0.86832 0.87476 0.87669 0.88432 0.88951 0.89353 0.90086 0.91237 0.91886 0.92118 0.92897 0.93591 0.94616 0.95234 0.96321 0.96927 0.97582 0.98255 0.98819 0.99104 1.00623 1.00689 1.01102 1.01178 1.02019 1.02355 1.03548 1.03930 1.04208 1.04925 1.06451 1.06637 1.07831 1.08454 1.09030 1.09734 1.10158 1.10974 1.12879 1.13902 1.14670 1.16248 1.16663 1.17552 1.18562 1.22422 1.24311 1.25422 1.26505 1.28193 1.28492 1.28706 1.29134 1.29630 1.32304 1.33516 1.34879 1.36032 1.37895 1.40836 1.41914 1.42563 1.42819 1.42954 1.45752 1.47295 1.48682 1.48843 1.49888 1.50766 1.52372 1.52995 1.53198 1.55182 1.55755 1.56917 1.57357 1.57735 1.58409 1.59117 1.60075 1.60440 1.60582 1.60709 1.61746 1.63957 1.66193 1.67586 1.68574 1.68984 1.69222 1.69479 1.69734 1.71802 1.71944 1.73812 1.74657 1.76029 1.77221 1.77992 1.78354 1.78858 1.79654 1.80523 1.82344 1.82899 1.84885 1.85182 1.86647 1.87074 1.88775 1.90418 1.90474 1.92136 1.92997 1.93815 1.95145 1.96770 1.97912 1.99148 2.00327 2.00818 2.02224 2.02795 2.03683 2.05783 2.06518 2.07348 2.07974 2.08523 2.08950 2.10336 2.10679 2.10872 2.11602 2.14270 2.15632 2.18821 2.20248 2.21139 2.21770 2.27466 2.28921 2.30604 2.30985 2.32394 2.32955 2.33143 2.34709 2.35635 2.38666 2.39193 2.39792 2.41268 2.42248 2.42646 2.43048 2.43715 2.45311 2.46154 2.47157 2.47594 2.50014 2.50977 2.51212 2.54056 2.54493 2.55192 2.58042 2.58938 2.61558 2.62470 2.63430 2.65326 2.66027 2.68789 2.69691 2.70302 2.71046 2.72647 2.72879 2.73956 2.74571 2.76708 2.79159 2.79394 2.80677 2.81047 2.81287 2.81901 2.82257 2.83164 2.84061 2.85302 2.86493 2.87348 2.88517 2.92199 2.94536 2.94659 2.95390 2.95942 2.97498 2.99132 3.04320 3.04445 3.04943 3.06259 3.07316 3.09190 3.10296 3.10780 3.11636 3.11960 3.12893 3.19551 3.21400 3.23566 3.24124 3.24264 3.33246 3.33621 3.38025 3.40041 3.40693 3.46693 3.47437 3.51316 3.52430 3.59867 3.61302 3.63108 3.63472 3.72466 3.72860 3.76520 3.76597 3.82649 3.82815 3.85064 4.00177 4.00854 4.08474 4.08672 4.15091 4.15247 4.17335 4.17578 4.20409 4.21070 4.32170 4.36174 4.85438 4.85672 5.01984 5.02102 5.38789 5.39048 5.78074 5.78258 9.80774 9.82822 9.90201 23.47140 23.62225 23.63953 23.83860 23.90121 23.90160 23.95240 23.95892 23.96821 23.98129 24.06034 24.06893 24.10857 24.11393 24.18753 24.19111 25.93020 25.95782 26.03622 26.08527 26.13408 26.14679 26.61089 26.65004 26.88022 49.95487 49.95675 215.80822 215.83511 215.93396 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 Cl Cl Cl O O C C C 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 0.008338 -0.257540 -0.026490 -0.177056 -0.175451 -0.029316 0.927475 1.363875 -0.018583 -0.759199 -0.895253 -0.106314 0.381522 -0.070200 -0.069072 -0.375175 -0.601375 -0.400129 -0.280411 -0.244561 -0.246779 0.159388 0.128593 0.131996 0.111331 0.120799 0.119684 0.119682 0.127994 0.127810 0.145322 0.159351 0.147456 0.146555 0.159464 0.146266 -0.00000 -2.15069379e-01 -1.33946314e+00 6.18168195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5467 -3.4046 1.5712 3.7893 -133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472 4.9870 -7.0475 2.0604 -1.3356 -3.2903 -11.1472 -36.7817 -33.0193 1.1059 18.3071 -61.9934 62.5296 -0.5448 -2.2963 24.8313 -7.1744 -6659.2936 -3692.6161 -1015.0549 35.5343 -95.6325 -87.1448 -78.8759 8.4784 1.9828 -1545.6476 -1296.6984 -797.7597 -199.7199 17.3920 16.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2150.0647294 8.653E-9 3.349E-6 3.7280299,-6.1174661,2.3894362,0.594344,1.8551048,-8.0696561 C01 [X(C16H15Cl3O2)] -0.1041529 1.320735 -0.683637 -0.000000801 -0.000002818 0.000001293 -0.000000005 -0.000001597 0.000008777 0.000003663 -0.000006582 0.000001955 0.000001077 -0.000001738 -0.000001051 0.000002224 -0.000000633 -0.000002125 0.000004654 0.000018104 -0.000004126 -0.000001364 -0.000007328 0.000009715 -0.000002648 -0.000005357 0.000005446 -0.000003510 0.000002256 -0.000011659 -0.000007203 0.000004789 -0.000005133 0.000001625 -0.000000411 -0.000000680 0.000004482 -0.000001400 -0.000003347 0.000001656 -0.000003122 -0.000001130 0.000004822 -0.000003419 -0.000001162 -0.000000208 -0.000000904 -0.000000302 -0.000003264 0.000002777 -0.000003292 -0.000000665 0.000000461 -0.000001473 -0.000000385 0.000003923 0.000004733 -0.000001696 -0.000000682 -0.000000028 0.000000384 0.000000586 -0.000000620 -0.000000653 -0.000001056 0.000000730 -0.000002355 -0.000001039 0.000002857 0.000001581 0.000001126 0.000001601 -0.000001683 0.000000272 0.000000817 -0.000000193 0.000000182 -0.000000152 -0.000001173 0.000002955 0.000000217 -0.000001262 0.000000022 0.000000489 0.000000850 0.000000153 0.000000178 0.000000301 0.000000524 -0.000000230 0.000000191 0.000000826 -0.000000179 -0.000000241 -0.000000401 0.000000250 0.000000623 0.000000245 -0.000000543 0.000000064 0.000001123 0.000000292 0.000000337 -0.000000273 0.000000010 -0.000000059 -0.000000669 -0.000001179 0.000000833 -0.000000895 -0.000000950 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6572,-2.8734,.175;.2887,-1.9632,-1.8316;1.2133,-3.1485,.6663;-4.5507,2.7586,.1874;4.9274,2.0635,.2036;-.0385,-.6942,.6702;-1.2656,.1812,.4387;1.2761,.0572,.4933;-.0543,-2.0737,-.06;-1.8253,.465,-.8057;1.5141,.8975,-.5925;-1.8457,.7843,1.564;2.2838,-.0681,1.459;-2.9238,1.3172,-.9352;2.7197,1.5834,-.7333;-2.9308,1.6382,1.4546;3.486,.6111,1.3405;-3.4817,1.912,.1979;3.7159,1.4392,.2365;-5.1602,3.0683,-1.0596;5.2242,2.9173,-.8945;-.0887,-.9979,1.7188;-1.4269,.0129,-1.7027;.7494,1.0379,-1.3447;-1.436,.5828,2.5484;2.1255,-.7117,2.3169;-3.3302,1.4998,-1.9207;2.8627,2.2252,-1.5918;-3.3738,2.0996,2.3287;4.2627,.5158,2.0894;-4.4561,3.5651,-1.7368;-5.9792,3.7479,-.8298;-5.5596,2.17,-1.5439;5.2054,2.3696,-1.8434;6.2302,3.2933,-.7152;4.526,3.7605,-.9459; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Methoxychlor CONF17 gas EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6572,-2.8734,.175;.2887,-1.9632,-1.8316;1.2133,-3.1485,.6663;-4.5507,2.7586,.1874;4.9274,2.0635,.2036;-.0385,-.6942,.6702;-1.2656,.1812,.4387;1.2761,.0572,.4933;-.0543,-2.0737,-.06;-1.8253,.465,-.8057;1.5141,.8975,-.5925;-1.8457,.7843,1.564;2.2838,-.0681,1.459;-2.9238,1.3172,-.9352;2.7197,1.5834,-.7333;-2.9308,1.6382,1.4546;3.486,.6111,1.3405;-3.4817,1.912,.1979;3.7159,1.4392,.2365;-5.1602,3.0683,-1.0596;5.2242,2.9173,-.8945;-.0887,-.9979,1.7188;-1.4269,.0129,-1.7027;.7494,1.0379,-1.3447;-1.436,.5828,2.5484;2.1255,-.7117,2.3169;-3.3302,1.4998,-1.9207;2.8627,2.2252,-1.5918;-3.3738,2.0996,2.3287;4.2627,.5158,2.0894;-4.4561,3.5651,-1.7368;-5.9792,3.7479,-.8298;-5.5596,2.17,-1.5439;5.2054,2.3696,-1.8434;6.2302,3.2933,-.7152;4.526,3.7605,-.9459; Optimization Methoxychlor CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8067 1.8079 1.8137 1.3637 1.4221 1.3633 1.4223 1.525 1.5245 1.5609 1.0928 1.3937 1.4023 1.3935 1.4013 1.3963 1.0806 1.3942 1.0819 1.3852 1.0852 1.3859 1.0841 1.396 1.0815 1.3977 1.0814 1.3991 1.0832 1.3991 1.0831 1.096 1.0888 1.0959 1.0959 1.0888 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5484 118.6173 113.1598 115.3503 105.5619 112.9562 106.7327 101.7007 125.1421 117.2531 117.5648 122.3397 119.7423 117.9065 108.8349 107.7981 109.8331 107.2211 113.736 109.2269 121.5364 120.5217 117.9334 121.5396 119.9553 118.5015 121.7252 119.4651 118.8094 121.4069 119.5618 119.031 119.9401 118.8904 121.1689 119.7006 119.1126 121.1853 119.9982 121.2795 118.7209 120.004 121.3165 118.6794 124.8535 115.9127 119.2335 124.7086 115.8532 119.4363 111.4188 105.8598 111.4209 109.3097 109.4287 109.3156 111.4046 105.843 111.4196 109.3267 109.4492 109.3095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 0.2228 -179.5758 -61.3579 179.9105 61.1707 -0.6386 179.8653 -60.86 -179.5944 61.6839 83.5841 -94.0526 -48.6438 133.7195 -160.0445 22.3188 -46.2257 132.5127 87.1614 -94.1002 -161.9029 16.8356 -46.4868 75.7561 -164.516 -178.81 -56.5671 63.1608 67.1718 -170.5854 -50.8575 -177.652 3.4279 -0.0219 -178.942 177.4734 -2.3318 -0.3468 179.8481 179.584 0.2863 0.8235 -178.4742 -179.2606 0.9652 -0.4667 179.759 0.3298 -179.3899 179.2769 -0.4428 -0.4575 179.9799 178.8501 -0.7125 0.4043 179.9535 -179.7893 -0.2402 -0.2533 179.7954 179.5222 -0.4291 179.9345 -0.273 -0.3523 179.4402 -179.762 -0.2826 -0.2087 179.2707 179.7247 -0.086 0.164 -179.6467 -179.8445 0.631 0.1081 -179.4164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00380 0.00383 0.00491 0.01182 0.01357 0.01376 0.01490 0.01560 0.01737 0.01754 0.01842 0.01847 0.02001 0.02044 0.02138 0.02189 0.02382 0.02404 0.02692 0.02708 0.02795 0.02808 0.03076 0.03102 0.05093 0.05375 0.06159 0.07640 0.08036 0.08683 0.08685 0.08709 0.08709 0.11042 0.11047 0.11633 0.11720 0.12039 0.12120 0.12734 0.12854 0.12990 0.13010 0.15921 0.16138 0.17018 0.17511 0.17673 0.18156 0.18476 0.18483 0.18618 0.18700 0.18879 0.19190 0.19333 0.19631 0.19818 0.21618 0.21860 0.22968 0.24355 0.26621 0.27529 0.28066 0.29112 0.30380 0.31738 0.32206 0.32381 0.32400 0.32553 0.33387 0.33484 0.33616 0.34209 0.34248 0.35075 0.35367 0.35631 0.35708 0.35866 0.36130 0.36171 0.36761 0.36927 0.37138 0.38794 0.39636 0.40590 0.41286 0.41531 0.45353 0.45508 0.46072 0.46749 0.47625 0.49648 0.50021 0.53664 0.53765 Angle between quadratic step and forces= 71.35 degrees. 1 2 0.00026354 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.41414 3.41639 3.42736 2.57711 2.68736 2.57617 2.68770 2.88182 2.88091 2.94974 2.06519 2.63377 2.65000 2.63329 2.64810 2.63870 2.04198 2.63465 2.04444 2.61759 2.05065 2.61889 2.04872 2.63814 2.04368 2.64135 2.04349 2.64394 2.04687 2.64393 2.04675 2.07112 2.05756 2.07098 2.07086 2.05755 2.07097 2.06906 2.07026 1.97501 2.01324 1.84240 1.97146 1.86284 1.77501 2.18414 2.04645 2.05189 2.13523 2.08990 2.05786 1.89953 1.88143 1.91695 1.87136 1.98507 1.90637 2.12121 2.10350 2.05833 2.12127 2.09361 2.06824 2.12451 2.08506 2.07361 2.11895 2.08675 2.07748 2.09335 2.07503 2.11480 2.08917 2.07891 2.11508 2.09436 2.11673 2.07207 2.09447 2.11737 2.07135 2.17910 2.02306 2.08102 2.17658 2.02202 2.08456 1.94462 1.84760 1.94466 1.90781 1.90989 1.90792 1.94438 1.84731 1.94464 1.90811 1.91025 1.90781 0.00389 -3.13419 -1.07090 3.14003 1.06763 -0.01114 3.13924 -1.06221 -3.13451 1.07659 1.45882 -1.64153 -0.84899 2.33385 -2.79330 0.38954 -0.80679 2.31278 1.52125 -1.64236 -2.82574 0.29384 -0.81135 1.32219 -2.87135 -3.12082 -0.98728 1.10236 1.17237 -2.97728 -0.88763 -3.10061 0.05983 -0.00038 -3.12313 3.09749 -0.04070 -0.00605 3.13894 3.13433 0.00500 0.01437 -3.11496 -3.12869 0.01685 -0.00815 3.13739 0.00576 -3.13094 3.12897 -0.00773 -0.00799 3.14124 3.12152 -0.01244 0.00706 3.14078 -3.13792 -0.00419 -0.00442 3.13802 3.13325 -0.00749 3.14045 -0.00476 -0.00615 3.13182 -3.13744 -0.00493 -0.00364 3.12886 3.13679 -0.00150 0.00286 -3.13543 -3.13888 0.01101 0.00189 -3.13141 0.00000 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00006 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00008 -0.00005 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00009 -0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00030 -0.00029 -0.00029 -0.00028 -0.00024 -0.00022 0.00009 0.00016 0.00006 0.00013 0.00004 0.00011 0.00004 0.00007 0.00007 0.00000 0.00003 0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00010 0.00011 0.00003 0.00005 -0.00010 -0.00014 -0.00003 -0.00008 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00000 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00005 0.00005 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00006 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00008 -0.00005 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00009 -0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00030 -0.00029 -0.00029 -0.00028 -0.00024 -0.00022 0.00009 0.00016 0.00006 0.00013 0.00004 0.00011 0.00004 0.00007 0.00007 0.00000 0.00003 0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00010 0.00011 0.00003 0.00005 -0.00010 -0.00014 -0.00003 -0.00008 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00000 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00005 0.00005 3.41415 3.41632 3.42743 2.57711 2.68736 2.57618 2.68769 2.88181 2.88088 2.94980 2.06519 2.63379 2.64998 2.63330 2.64810 2.63868 2.04198 2.63465 2.04444 2.61760 2.05065 2.61889 2.04872 2.63815 2.04368 2.64134 2.04349 2.64392 2.04687 2.64392 2.04675 2.07111 2.05756 2.07097 2.07086 2.05755 2.07097 2.06906 2.07026 1.97509 2.01319 1.84239 1.97143 1.86286 1.77500 2.18413 2.04648 2.05188 2.13523 2.08991 2.05785 1.89954 1.88140 1.91696 1.87136 1.98507 1.90638 2.12122 2.10348 2.05834 2.12127 2.09361 2.06824 2.12451 2.08506 2.07361 2.11895 2.08675 2.07749 2.09335 2.07504 2.11478 2.08917 2.07892 2.11508 2.09437 2.11672 2.07207 2.09447 2.11737 2.07134 2.17910 2.02307 2.08101 2.17658 2.02202 2.08456 1.94462 1.84760 1.94466 1.90781 1.90989 1.90791 1.94438 1.84731 1.94464 1.90811 1.91025 1.90781 0.00380 -3.13427 -1.07082 3.14011 1.06771 -0.01106 3.13932 -1.06225 -3.13455 1.07655 1.45851 -1.64181 -0.84929 2.33357 -2.79355 0.38931 -0.80670 2.31294 1.52132 -1.64223 -2.82569 0.29395 -0.81130 1.32226 -2.87128 -3.12082 -0.98726 1.10239 1.17237 -2.97725 -0.88761 -3.10061 0.05982 -0.00040 -3.12316 3.09748 -0.04073 -0.00605 3.13893 3.13443 0.00511 0.01440 -3.11492 -3.12878 0.01670 -0.00818 3.13731 0.00577 -3.13092 3.12900 -0.00769 -0.00798 3.14125 3.12152 -0.01244 0.00705 3.14078 -3.13790 -0.00418 -0.00443 3.13801 3.13330 -0.00745 3.14046 -0.00477 -0.00615 3.13180 -3.13749 -0.00498 -0.00369 3.12882 3.13678 -0.00150 0.00285 -3.13542 -3.13883 0.01106 0.00194 -3.13136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001100 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.234933e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8067 1.8079 1.8137 1.3637 1.4221 1.3633 1.4223 1.525 1.5245 1.5609 1.0928 1.3937 1.4023 1.3935 1.4013 1.3963 1.0806 1.3942 1.0819 1.3852 1.0852 1.3859 1.0841 1.396 1.0815 1.3977 1.0814 1.3991 1.0832 1.3991 1.0831 1.096 1.0888 1.0959 1.0959 1.0888 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5484 118.6173 113.1598 115.3503 105.5619 112.9562 106.7327 101.7007 125.1421 117.2531 117.5648 122.3397 119.7423 117.9065 108.8349 107.7981 109.8331 107.2211 113.736 109.2269 121.5364 120.5217 117.9334 121.5396 119.9553 118.5015 121.7252 119.4651 118.8094 121.4069 119.5618 119.031 119.9401 118.8904 121.1689 119.7006 119.1126 121.1853 119.9982 121.2795 118.7209 120.004 121.3165 118.6794 124.8535 115.9127 119.2335 124.7086 115.8532 119.4363 111.4188 105.8598 111.4209 109.3097 109.4287 109.3156 111.4046 105.843 111.4196 109.3267 109.4492 109.3095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 0.2228 -179.5758 -61.3579 179.9105 61.1707 -0.6386 179.8653 -60.86 -179.5944 61.6839 83.5841 -94.0526 -48.6438 133.7195 -160.0445 22.3188 -46.2257 132.5127 87.1614 -94.1002 -161.9029 16.8356 -46.4868 75.7561 -164.516 -178.81 -56.5671 63.1608 67.1718 -170.5854 -50.8575 -177.652 3.4279 -0.0219 -178.942 177.4734 -2.3318 -0.3468 179.8481 179.584 0.2863 0.8235 -178.4742 -179.2606 0.9652 -0.4667 179.759 0.3298 -179.3899 179.2769 -0.4428 -0.4575 179.9799 178.8501 -0.7125 0.4043 179.9535 -179.7893 -0.2402 -0.2533 179.7954 179.5222 -0.4291 179.9345 -0.273 -0.3523 179.4402 -179.762 -0.2826 -0.2087 179.2707 179.7247 -0.086 0.164 -179.6467 -179.8445 0.631 0.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 927 597 89 89 2084.0262156344 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434069110 0.000000 2.939642 0.000000 2.925189 2.915367 0.000000 6.331830 7.056365 8.267228 0.000000 8.229862 6.471041 6.416670 9.503587 0.000000 2.759397 2.824315 2.755095 5.702208 5.699369 0.000000 3.090857 3.488359 4.157325 4.183120 6.476966 1.524995 0.000000 4.158616 3.234595 3.210991 6.429861 4.176243 1.524510 2.545283 0.000000 1.806686 1.807874 1.813683 6.605339 6.480972 1.560936 2.607776 2.572338 0.000000 3.483505 3.379014 4.945430 3.697956 7.012378 2.591317 1.393732 3.387151 3.183960 0.000000 4.986599 3.349776 4.247978 6.391749 3.693736 2.557095 3.050117 1.393479 3.401699 3.374109 0.000000 3.917067 4.861537 5.062612 3.620769 7.025781 2.500134 1.402320 3.379432 3.743617 2.391202 3.993943 0.000000 5.005031 4.289575 3.356138 7.504532 3.620472 2.531298 3.701531 1.401316 3.434650 4.722110 2.394435 4.217878 0.000000 4.516417 4.678149 6.294689 2.446381 7.968427 3.866315 2.434760 4.611714 4.527532 1.396339 4.470929 2.773507 5.896694 0.000000 6.312371 4.437935 5.159431 7.422128 2.445832 3.842584 4.384337 2.432707 4.639311 4.681214 1.394197 5.172913 2.779130 5.653442 0.000000 4.859440 5.842510 6.380271 2.341999 7.968524 3.797501 2.434760 4.595861 4.934268 2.776260 4.949428 1.385169 5.486720 2.411273 6.059571 0.000000 6.320847 5.187745 4.444627 8.398266 2.340813 3.817793 4.855495 2.430700 4.658709 5.730478 2.776134 5.339223 1.385856 6.838424 2.415232 6.499552 0.000000 5.121413 5.775098 6.918831 1.363749 8.410417 4.344024 2.822168 5.115050 5.262989 2.417544 5.158662 2.411246 6.225079 1.396043 6.279497 1.399112 7.179589 0.000000 6.890072 5.253562 5.243613 8.371391 1.363252 4.339979 5.141855 2.815784 5.161700 5.721959 2.414233 5.755216 2.411906 6.743443 1.397740 6.760350 1.399106 7.213167 0.000000 7.007033 7.456708 9.069077 1.422090 10.215912 6.586366 5.074270 7.273519 7.315013 4.238269 7.033997 4.804729 8.461279 2.843069 8.025225 3.651847 9.303518 2.394955 9.116946 0.000000 9.057033 7.004101 7.437583 9.835886 1.422269 6.571711 7.168033 5.068881 7.312246 7.464437 4.235020 7.783115 4.805909 8.303770 2.842109 8.582442 3.651676 8.831524 2.395541 10.386810 0.000000 2.891535 3.698631 2.725398 6.030489 6.068699 1.092849 2.100988 2.116079 2.079120 3.395513 3.391742 2.507487 2.561442 4.521286 4.534706 3.885501 3.938366 4.721558 4.755211 7.069227 7.098237 0.000000 3.450970 2.620095 4.751517 4.568341 6.943801 2.838714 2.154029 3.482923 2.989347 1.080571 3.265712 3.382512 4.875684 2.128619 4.538839 3.856388 5.809988 3.382423 5.678347 4.866876 7.302500 3.810414 0.000000 4.837323 3.075109 4.667520 5.779201 4.572211 2.771486 2.823933 2.148897 3.461014 2.692191 1.081872 3.906301 3.382103 3.706497 2.133949 4.662647 3.857725 4.587510 3.385513 6.255124 4.874320 3.772594 2.432100 0.000000 4.198468 5.351761 4.948079 4.473249 6.941397 2.666682 2.154330 3.443105 3.971139 3.378706 4.320583 1.085158 3.930323 3.858586 5.388938 2.131893 5.068146 3.387658 5.711422 5.750198 7.852457 2.236555 4.289110 4.487688 0.000000 4.854866 4.706459 3.081387 7.819805 4.474158 2.719337 3.977961 2.153621 3.500924 5.171505 3.380514 4.309888 1.084136 6.339437 3.863218 5.641987 2.134052 6.543218 3.388805 8.875238 5.751888 2.311322 5.413103 4.285148 3.796485 0.000000 5.129861 5.009652 6.995862 2.741989 8.545055 4.728800 3.401179 5.396885 5.192629 2.139745 5.059068 3.854660 6.737758 1.081470 6.165883 3.401616 7.608278 2.163637 7.369149 2.559425 8.731549 5.476498 2.425048 4.145805 4.939790 7.253421 0.000000 7.038989 4.922030 6.057780 7.642606 2.740908 4.696495 5.034269 3.400803 5.416280 5.068960 2.140131 5.848454 3.860252 5.894065 1.081368 6.571931 3.404748 6.599428 2.165257 8.084643 2.557707 5.482684 4.827828 2.436598 6.190135 4.944381 6.243919 0.000000 5.684702 6.872325 7.165708 2.530754 8.568938 4.656181 3.420096 5.400134 5.843089 3.859346 5.819812 2.156368 6.120754 3.386450 6.839077 1.083156 7.088665 2.141780 7.421384 3.950979 9.218593 4.556169 4.939325 5.623320 2.470623 6.176180 4.291766 7.367517 0.000000 7.084929 6.108397 4.975034 9.291044 2.528537 4.688088 5.779105 3.417199 5.473707 6.741522 3.859114 6.136785 2.157323 7.838141 3.389440 7.308156 1.083096 8.093298 2.141277 10.257756 3.949091 4.621984 6.855956 4.940571 5.717485 2.475037 8.642934 4.293413 7.802611 0.000000 7.276160 7.285883 9.109811 2.088510 9.698958 6.591679 5.134472 7.080722 7.347329 4.171131 6.638440 5.043985 8.296930 2.836058 7.511726 4.027880 9.015154 2.724940 8.671472 1.095988 9.738439 7.199767 4.668536 5.799735 6.031395 8.834032 2.359430 7.441868 4.455040 9.997727 0.000000 7.970663 8.538601 10.076273 2.013494 11.084206 7.568017 6.045605 8.246938 8.342000 5.294636 8.020698 5.621335 9.385009 3.905758 8.964695 4.354535 10.204954 3.265706 10.023094 1.088814 11.234351 7.982325 5.952818 7.272076 6.486252 9.771198 3.641644 9.004406 4.413825 11.129457 1.782108 0.000000 6.604448 7.167195 8.890610 2.088477 10.632136 6.602143 5.130750 7.439149 7.107682 4.170927 7.249971 5.037049 8.691685 2.836359 8.339559 4.022915 9.621504 2.723650 9.473054 1.095913 10.829164 7.114207 4.664484 6.412823 6.022459 9.070292 2.358282 8.422656 4.447460 10.602545 1.789211 1.782112 0.000000 8.869004 6.553494 7.258494 9.972889 2.088387 6.573011 7.202173 5.123213 7.112547 7.357745 4.166258 7.990123 5.038238 8.247288 2.833596 8.809688 4.023181 8.935449 2.722188 10.418701 1.095851 7.215098 7.040060 4.677473 8.160226 6.024007 8.580183 2.360614 9.543723 4.448894 9.735809 11.314769 10.771078 0.000000 10.051440 8.011176 8.280980 10.831832 2.013425 7.557516 8.197740 6.039507 8.290261 8.538095 5.291125 8.758391 5.621327 9.367476 3.904775 9.558831 4.353191 9.851988 3.265692 11.397818 1.088807 8.016672 8.388544 5.960067 8.761728 6.487042 9.801556 3.639921 10.145257 4.410386 10.738444 12.218408 11.872148 1.782179 0.000000 9.137688 7.176396 7.829930 9.201936 2.088617 6.579610 6.947743 5.133003 7.470068 7.156814 4.170505 7.466997 5.046649 7.840306 2.836803 8.116094 4.028378 8.297492 2.728092 9.711602 1.095912 7.144154 7.074961 4.672752 7.606147 6.033960 8.232923 2.353896 8.711405 4.450919 9.018995 10.505899 10.227780 1.789324 1.782039 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,3.0619,-.0718;.3628,1.9218,1.9293;1.4296,3.1493,-.4903;-4.7535,-2.3379,-.4099;4.7478,-2.3351,-.1981;.0053,.7955,-.636;-1.2866,.0021,-.4714;1.2579,-.057,-.4677;.0711,2.1377,.1582;-1.895,-.2966,.7465;1.4089,-.9611,.5818;-1.8815,-.5051,-1.6356;2.2949,.0384,-1.4055;-3.0546,-1.0716,.8129;2.5584,-1.7388,.7148;-3.0274,-1.2819,-1.589;3.4421,-.7312,-1.2945;-3.6264,-1.5718,-.3583;3.5853,-1.6234,-.2263;-5.4133,-2.659,.8083;4.9561,-3.2575,.8643;.0022,1.1496,-1.6698;-1.4867,.0838,1.6718;.6183,-1.0796,1.3107;-1.4349,-.2893,-2.6008;2.2038,.7304,-2.2351;-3.4965,-1.2689,1.7801;2.6344,-2.4277,1.5448;-3.4813,-1.6694,-2.4929;4.2412,-.6586,-2.0219;-4.7631,-3.2361,1.4756;-6.2733,-3.266,.5299;-5.7587,-1.757,1.3262;4.954,-2.7537,1.8375;5.9365,-3.6972,.6882;4.1981,-4.049,.8615; 0.2768230 0.1648980 0.1203691 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= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06472940717 -2150.06472941 1 2.143528161267e+03 -9.240538287062e+03 2.862962587664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.30% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 2.91D+02 5.32D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 6.09D+01 9.79D-01. 108 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 6.36D-01 7.67D-02. 108 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 2.63D-03 5.04D-03. 108 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 9.94D-06 3.11D-04. 100 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 2.66D-08 1.38D-05. 53 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 3.36D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 4.10D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 696 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.845 1.422 220.282 -8.001 -15.790 203.014 401.605 7.022 316.346 -19.433 -33.578 367.144 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29186.200S Sun Sep 8 02:52:15 2024 -101.56674 -101.56346 -101.56335 -19.16243 -19.16204 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17607 -9.48176 -9.47828 -9.47826 -7.24684 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23243 -1.07763 -1.07725 -0.94368 -0.87478 -0.86366 -0.83674 -0.83354 -0.80799 -0.76727 -0.76310 -0.75826 -0.73667 -0.70511 -0.68986 -0.63280 -0.62308 -0.61263 -0.60067 -0.57818 -0.54746 -0.54377 -0.51533 -0.50221 -0.49903 -0.48682 -0.47981 -0.47925 -0.47390 -0.46439 -0.46001 -0.45137 -0.44161 -0.43534 -0.43313 -0.42500 -0.41330 -0.39665 -0.38866 -0.38741 -0.37457 -0.37147 -0.36608 -0.35227 -0.34883 -0.34092 -0.33759 -0.33493 -0.33068 -0.32383 -0.31706 -0.31266 -0.30436 -0.26593 -0.26328 -0.23941 -0.22452 -0.04888 -0.02747 -0.02167 -0.01553 -0.01205 -0.00852 -0.00252 0.00137 0.00416 0.01097 0.01979 0.02258 0.02852 0.02972 0.03130 0.03891 0.04112 0.04385 0.04869 0.05529 0.05930 0.06089 0.06577 0.07316 0.07707 0.08149 0.08708 0.09004 0.09239 0.09539 0.09833 0.10040 0.10609 0.11008 0.11297 0.11820 0.11864 0.12196 0.12462 0.13194 0.13330 0.13413 0.13781 0.14106 0.14340 0.14505 0.14603 0.14997 0.15350 0.15604 0.15809 0.15904 0.16219 0.16841 0.17160 0.17360 0.17610 0.18092 0.18754 0.18801 0.19416 0.19513 0.19752 0.20064 0.20149 0.20392 0.20938 0.21101 0.21314 0.21580 0.21984 0.22094 0.22450 0.22903 0.23200 0.23608 0.23918 0.24085 0.24342 0.24678 0.25179 0.25355 0.25928 0.26309 0.26612 0.26835 0.27065 0.27186 0.27578 0.28074 0.28427 0.28577 0.28928 0.29376 0.29907 0.30274 0.30592 0.31136 0.31260 0.31655 0.31958 0.32475 0.32656 0.33341 0.33690 0.34335 0.35067 0.35230 0.35784 0.35855 0.36909 0.37229 0.37729 0.38471 0.38868 0.39925 0.41401 0.41875 0.43242 0.43365 0.43598 0.44375 0.46144 0.46720 0.47575 0.47826 0.48532 0.49322 0.49696 0.50196 0.50679 0.51196 0.51426 0.52177 0.52773 0.53312 0.53541 0.53805 0.54209 0.55161 0.55453 0.56227 0.57238 0.58430 0.58676 0.59267 0.59461 0.59771 0.60622 0.61082 0.61537 0.62610 0.62783 0.63294 0.63634 0.64388 0.64688 0.65087 0.65808 0.66580 0.66908 0.67268 0.67967 0.68492 0.69811 0.70038 0.70489 0.71002 0.71544 0.72035 0.72341 0.73278 0.73435 0.73821 0.74339 0.74827 0.75262 0.75402 0.76805 0.76998 0.78448 0.78755 0.79221 0.80852 0.81505 0.83384 0.83810 0.84510 0.85363 0.86139 0.86832 0.87476 0.87669 0.88432 0.88951 0.89353 0.90086 0.91237 0.91886 0.92118 0.92897 0.93591 0.94616 0.95234 0.96321 0.96927 0.97582 0.98255 0.98819 0.99104 1.00623 1.00689 1.01102 1.01178 1.02019 1.02355 1.03548 1.03930 1.04208 1.04925 1.06451 1.06637 1.07831 1.08454 1.09030 1.09734 1.10158 1.10974 1.12879 1.13902 1.14670 1.16248 1.16663 1.17552 1.18562 1.22422 1.24311 1.25422 1.26505 1.28193 1.28492 1.28706 1.29134 1.29630 1.32304 1.33516 1.34879 1.36032 1.37895 1.40836 1.41914 1.42563 1.42819 1.42954 1.45752 1.47295 1.48682 1.48843 1.49888 1.50766 1.52372 1.52995 1.53198 1.55182 1.55755 1.56917 1.57357 1.57735 1.58409 1.59117 1.60075 1.60440 1.60582 1.60709 1.61746 1.63957 1.66193 1.67586 1.68574 1.68984 1.69222 1.69479 1.69734 1.71802 1.71944 1.73812 1.74657 1.76029 1.77221 1.77992 1.78354 1.78858 1.79654 1.80523 1.82344 1.82899 1.84885 1.85182 1.86647 1.87074 1.88775 1.90418 1.90474 1.92136 1.92997 1.93815 1.95145 1.96770 1.97912 1.99148 2.00327 2.00818 2.02224 2.02795 2.03683 2.05783 2.06518 2.07348 2.07974 2.08523 2.08950 2.10336 2.10679 2.10872 2.11602 2.14270 2.15632 2.18821 2.20248 2.21139 2.21770 2.27466 2.28921 2.30604 2.30985 2.32394 2.32955 2.33143 2.34709 2.35635 2.38666 2.39193 2.39792 2.41268 2.42248 2.42646 2.43048 2.43715 2.45311 2.46154 2.47157 2.47594 2.50014 2.50977 2.51212 2.54056 2.54493 2.55192 2.58042 2.58938 2.61558 2.62470 2.63430 2.65326 2.66027 2.68789 2.69691 2.70302 2.71046 2.72647 2.72879 2.73956 2.74571 2.76708 2.79159 2.79394 2.80677 2.81047 2.81287 2.81901 2.82257 2.83164 2.84061 2.85302 2.86493 2.87348 2.88517 2.92199 2.94536 2.94659 2.95390 2.95942 2.97498 2.99132 3.04320 3.04445 3.04943 3.06259 3.07316 3.09190 3.10296 3.10780 3.11636 3.11960 3.12893 3.19551 3.21400 3.23566 3.24124 3.24264 3.33246 3.33621 3.38025 3.40041 3.40693 3.46693 3.47437 3.51316 3.52430 3.59867 3.61302 3.63108 3.63472 3.72466 3.72860 3.76520 3.76597 3.82649 3.82815 3.85064 4.00177 4.00854 4.08474 4.08672 4.15091 4.15247 4.17335 4.17578 4.20409 4.21070 4.32170 4.36174 4.85438 4.85672 5.01984 5.02102 5.38789 5.39048 5.78074 5.78258 9.80774 9.82822 9.90201 23.47140 23.62225 23.63953 23.83860 23.90121 23.90160 23.95240 23.95892 23.96821 23.98129 24.06034 24.06893 24.10857 24.11393 24.18753 24.19111 25.93020 25.95782 26.03622 26.08527 26.13408 26.14679 26.61089 26.65004 26.88022 49.95487 49.95675 215.80822 215.83511 215.93396 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 Cl Cl Cl O O C C C 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 0.008338 -0.257540 -0.026490 -0.177056 -0.175451 -0.029316 0.927475 1.363875 -0.018583 -0.759199 -0.895253 -0.106314 0.381522 -0.070200 -0.069072 -0.375175 -0.601375 -0.400129 -0.280411 -0.244561 -0.246779 0.159388 0.128593 0.131996 0.111331 0.120799 0.119684 0.119682 0.127994 0.127810 0.145322 0.159351 0.147456 0.146555 0.159464 0.146266 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O O C C C C C C C C C C C C C C C C 0.008338 -0.257540 -0.026490 -0.177056 -0.175451 0.130073 0.927475 1.363875 -0.018583 -0.630605 -0.763256 0.005017 0.502320 0.049484 0.050611 -0.247181 -0.473565 -0.400129 -0.280411 0.207569 0.205506 -0.00000 -2.15069418e-01 -1.33946300e+00 6.18168838e-01 2.92844696e+02 1.42230876e+00 2.20282046e+02 -8.00134511e+00 -1.57896652e+01 2.03013595e+02 -0.0018 -0.0015 -0.0010 0.7211 1.8324 3.7267 22.1837 32.8847 43.6421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1791 32.8833 43.6411 48.8557 62.7407 92.4676 97.7392 108.4042 158.3976 169.1778 184.3147 193.6725 208.4882 218.2424 257.0229 263.2584 270.1159 294.6415 304.2127 319.9415 349.3638 358.1295 400.8511 426.0995 427.2830 463.1162 478.8307 530.1184 535.6817 564.0254 585.3827 620.6330 650.1260 666.3882 707.6001 725.3675 735.2280 764.9882 803.5437 810.3401 818.8543 822.1378 837.0886 848.2429 861.7587 906.6977 949.2500 960.8978 973.6409 975.3688 1001.4484 1029.0762 1029.5217 1059.0692 1060.4926 1145.7798 1151.7404 1171.1486 1171.2941 1196.6411 1204.5350 1205.5540 1209.2278 1218.6110 1219.4551 1273.8729 1282.3321 1284.3293 1319.8499 1338.4506 1342.3380 1367.6018 1385.7110 1454.4937 1458.2864 1477.5768 1477.7351 1496.5592 1496.5686 1505.5960 1505.8821 1543.1105 1546.6153 1615.2650 1616.3901 1651.7661 1654.9148 2998.0345 2998.7350 3057.0246 3057.7900 3058.0134 3130.7532 3130.8543 3158.6794 3169.8040 3192.4478 3192.9958 3194.2494 3198.0174 3209.4351 3216.9442 4.9134 4.7950 4.2118 5.2729 7.1869 4.1774 4.0946 5.5167 4.5599 4.5098 6.5372 8.8688 6.5864 10.5318 1.3115 1.3037 3.3115 23.8973 6.9739 3.7765 5.8286 6.7945 10.1384 3.0416 2.9942 4.9204 4.4359 2.8807 2.9310 4.4071 3.6892 6.1890 7.0300 6.6104 5.6149 6.2309 4.4742 4.2199 4.4592 3.5982 1.5244 1.2840 2.0756 1.8674 3.7936 4.0184 1.5058 1.4119 1.3612 1.3470 4.9212 2.8648 2.8021 6.4608 6.0211 1.3823 1.3569 1.2747 1.2749 2.7649 1.3876 1.4157 1.5606 1.4971 1.3919 2.6350 3.1129 3.1869 2.5083 1.9270 1.6439 1.8098 1.5631 2.7039 2.4222 1.1805 1.1771 1.0438 1.0438 1.0620 1.0593 2.3638 2.4000 6.1271 6.3730 5.6561 5.7034 1.0348 1.0347 1.1062 1.0837 1.1062 1.0992 1.0993 1.0891 1.0887 1.0933 1.0901 1.0911 1.0880 1.0933 1.0925 0.0014 0.0031 0.0047 0.0074 0.0167 0.0210 0.0230 0.0382 0.0674 0.0760 0.1308 0.1960 0.1687 0.2956 0.0510 0.0532 0.1424 1.2223 0.3803 0.2278 0.4192 0.5134 0.9598 0.3254 0.3221 0.6218 0.5992 0.4770 0.4955 0.8260 0.7448 1.4046 1.7506 1.7296 1.6564 1.9316 1.4250 1.4550 1.6964 1.3921 0.6022 0.5114 0.8569 0.7917 1.6599 1.9464 0.7994 0.7681 0.7603 0.7550 2.9079 1.7875 1.7499 4.2696 3.9897 1.0692 1.0605 1.0301 1.0306 2.3327 1.1862 1.2123 1.3445 1.3099 1.2196 2.5193 3.0159 3.0973 2.5744 2.0339 1.7452 1.9943 1.7684 3.3703 3.0349 1.5185 1.5145 1.3774 1.3774 1.4184 1.4153 3.3163 3.3824 9.4188 9.8103 9.0921 9.2032 5.4798 5.4821 6.0910 5.9703 6.0950 6.3479 6.3487 6.4021 6.4448 6.5648 6.5483 6.5590 6.5562 6.6353 6.6610 0.1339 0.6911 1.3450 0.2238 0.2217 3.2857 2.7904 0.1057 0.2363 1.4633 1.4153 1.5426 0.5224 0.3342 0.1748 0.3085 1.0079 1.0181 1.0562 1.9836 1.4596 0.2766 0.4386 0.2165 0.3374 6.0564 1.9202 1.5821 2.2781 72.1742 54.3661 35.6064 1.9455 11.7736 54.4726 65.7225 10.1489 40.7011 34.4297 30.5733 11.2898 1.2738 26.7390 32.7676 32.8726 8.5717 2.9282 1.4293 0.5673 0.1713 14.8199 1.6781 1.3463 65.6829 51.7923 2.9368 15.1798 0.6168 0.6363 25.2120 3.1561 16.0593 95.2767 35.7387 29.7967 97.5812 196.2772 240.7596 23.5684 23.3965 7.3276 20.6369 19.3627 0.7888 0.4744 16.5681 5.1484 7.4036 11.4398 57.4953 27.6704 189.1781 86.5944 33.2134 10.0294 99.9153 53.7320 50.1186 61.3011 34.7857 5.0050 35.3602 28.6365 19.3493 8.2843 7.4990 6.0916 9.6327 3.1852 7.1676 4.0335 2.3278 -0.00 -0.06 -0.05 -0.04 -0.04 -0.00 0.00 -0.06 0.01 -0.14 0.16 -0.00 0.10 0.08 0.02 0.01 -0.06 -0.00 0.00 -0.05 -0.00 0.02 -0.05 0.00 -0.00 -0.06 -0.01 0.08 -0.15 0.01 0.06 -0.01 0.02 -0.12 0.12 -0.01 0.00 -0.04 -0.02 0.04 -0.09 0.01 0.09 0.03 0.03 -0.16 0.18 -0.01 0.03 -0.01 -0.02 -0.08 0.08 -0.00 0.07 0.03 0.01 -0.07 0.06 0.01 0.16 0.13 0.06 0.01 -0.07 -0.00 0.16 -0.28 0.02 0.08 -0.02 0.04 -0.18 0.21 -0.02 -0.03 -0.07 -0.04 0.10 -0.18 0.02 0.13 0.05 0.05 -0.25 0.32 -0.02 0.02 -0.00 -0.03 -0.06 -0.06 -0.10 -0.13 0.16 0.00 0.03 0.03 0.14 0.15 0.18 0.03 0.18 0.17 0.06 0.20 0.10 0.11 -0.03 -0.07 0.10 0.10 -0.08 -0.02 -0.06 0.01 -0.05 -0.05 0.04 0.00 0.08 0.10 0.05 -0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.02 -0.03 0.00 -0.04 -0.00 -0.05 0.06 -0.02 -0.03 -0.08 -0.08 0.06 -0.13 -0.00 0.05 0.06 0.03 -0.07 0.09 -0.01 -0.01 -0.05 -0.05 0.04 -0.11 0.01 0.07 0.10 0.05 -0.03 0.01 -0.00 0.05 0.05 0.01 -0.17 0.23 -0.01 0.06 0.07 0.02 -0.02 -0.02 -0.02 -0.09 0.12 -0.03 -0.07 -0.14 -0.13 0.11 -0.22 0.00 0.07 0.10 0.06 -0.12 0.17 -0.02 -0.03 -0.09 -0.09 0.08 -0.18 0.01 0.11 0.16 0.10 -0.26 0.27 0.11 -0.19 0.26 -0.01 -0.15 0.32 -0.14 -0.02 0.03 0.04 0.09 0.12 0.06 0.10 0.03 -0.05 0.05 0.05 -0.01 -0.05 -0.01 0.04 0.07 -0.07 0.08 0.01 -0.04 -0.02 -0.01 0.01 -0.09 -0.02 0.00 0.02 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.03 -0.07 0.06 0.01 0.04 0.07 0.05 0.06 -0.09 0.02 -0.10 -0.09 -0.10 -0.07 0.05 -0.01 0.05 0.08 0.02 0.07 -0.11 0.01 -0.10 -0.09 -0.13 -0.00 -0.03 -0.01 -0.02 0.00 -0.06 -0.09 0.08 -0.04 0.11 0.18 0.03 -0.03 0.02 0.03 -0.13 0.11 0.00 0.09 0.14 0.11 0.11 -0.15 0.03 -0.16 -0.16 -0.15 -0.12 0.10 -0.02 0.11 0.15 0.08 0.12 -0.17 0.01 -0.15 -0.16 -0.20 -0.15 0.13 0.06 -0.08 0.07 -0.06 -0.12 0.13 -0.15 0.18 0.32 -0.04 0.12 0.19 0.01 0.14 0.15 0.22 0.07 0.06 0.11 0.12 -0.08 -0.03 0.05 -0.04 -0.04 0.00 -0.04 -0.00 -0.03 0.06 0.09 -0.04 0.02 -0.05 -0.07 0.06 -0.04 -0.07 -0.03 -0.07 0.04 -0.01 -0.01 -0.05 0.05 -0.03 -0.11 -0.05 -0.08 -0.08 0.07 -0.04 -0.05 -0.03 -0.04 -0.03 0.03 -0.02 -0.10 -0.03 -0.03 -0.07 0.05 -0.03 -0.04 -0.01 -0.00 -0.03 0.01 -0.02 -0.06 0.01 0.02 0.12 -0.20 0.02 0.02 0.19 0.19 -0.05 0.04 -0.04 -0.05 0.05 -0.04 -0.13 -0.06 -0.11 -0.10 0.08 -0.04 -0.03 -0.02 -0.04 -0.02 0.01 -0.02 -0.12 -0.03 -0.03 -0.07 0.04 -0.02 -0.01 0.01 0.03 0.22 -0.18 -0.07 0.16 -0.27 0.03 0.05 -0.28 0.11 -0.07 0.30 0.14 0.07 0.26 0.27 0.09 0.12 0.25 -0.09 -0.08 0.16 0.14 0.05 0.00 -0.13 0.09 -0.11 0.02 0.04 -0.09 -0.07 -0.15 -0.04 0.03 0.01 0.03 0.04 -0.01 0.01 0.03 0.02 0.04 -0.01 0.02 0.02 0.05 -0.05 -0.00 0.09 0.13 0.13 0.04 0.04 -0.01 -0.05 -0.13 -0.05 0.04 -0.04 -0.03 0.06 0.09 0.12 0.04 0.05 -0.05 -0.08 -0.18 -0.08 0.03 0.02 -0.06 -0.03 -0.07 0.00 -0.01 0.02 -0.12 0.01 0.02 0.09 0.04 0.01 0.03 0.05 -0.07 0.01 0.15 0.24 0.21 0.04 0.08 -0.00 -0.08 -0.21 -0.12 0.03 -0.07 -0.04 0.10 0.18 0.19 0.03 0.09 -0.06 -0.14 -0.30 -0.16 -0.04 -0.02 -0.12 -0.03 0.06 -0.15 0.01 0.02 -0.09 0.15 0.18 0.01 -0.03 -0.06 0.05 -0.03 0.05 0.31 0.03 0.01 0.02 0.05 0.01 0.00 0.02 -0.07 -0.07 -0.09 0.05 -0.05 0.09 0.14 0.05 -0.03 -0.04 0.03 -0.04 -0.02 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.00 -0.10 0.04 0.02 0.05 0.06 0.09 -0.00 -0.04 0.03 -0.05 -0.04 -0.00 -0.12 0.06 -0.01 0.09 0.11 0.10 -0.02 -0.01 -0.00 -0.01 0.02 0.01 -0.08 0.03 -0.02 0.06 0.10 0.06 -0.00 -0.15 -0.06 -0.03 -0.13 -0.16 -0.03 -0.05 0.03 -0.13 0.06 0.02 0.08 0.08 0.13 0.05 -0.09 0.04 -0.11 -0.10 -0.05 -0.17 0.11 -0.02 0.15 0.17 0.15 0.02 -0.04 -0.01 -0.04 0.00 -0.03 0.09 -0.15 -0.15 0.05 -0.20 -0.09 -0.08 -0.24 0.05 0.01 -0.36 -0.04 -0.07 -0.19 -0.24 -0.12 -0.04 -0.36 -0.04 -0.06 -0.04 -0.03 0.02 0.02 -0.04 0.03 0.03 -0.09 0.17 -0.01 -0.00 -0.10 -0.08 0.04 -0.02 0.02 0.03 -0.01 0.01 0.04 -0.01 0.03 -0.01 -0.01 0.01 -0.05 0.11 0.00 0.02 -0.06 -0.01 0.08 -0.07 0.02 0.05 0.01 0.04 -0.10 0.18 -0.01 0.01 -0.09 -0.04 0.03 -0.01 0.01 0.03 -0.02 0.00 -0.05 0.12 -0.00 0.01 -0.07 -0.04 0.12 -0.15 0.02 0.11 0.05 0.03 0.04 -0.03 0.02 -0.09 0.16 -0.00 0.01 -0.08 -0.02 0.15 -0.17 0.03 0.06 0.05 0.07 -0.17 0.28 -0.02 -0.00 -0.13 -0.07 0.07 -0.06 0.01 0.03 0.00 0.01 0.32 -0.15 -0.17 0.19 -0.24 0.03 0.04 -0.30 0.23 0.12 0.18 -0.04 0.13 0.09 0.03 0.17 -0.00 0.16 0.04 0.05 -0.02 0.05 0.15 0.02 0.02 -0.04 -0.11 0.01 -0.07 -0.09 -0.01 -0.03 -0.10 -0.02 -0.02 0.12 -0.03 0.00 0.12 -0.03 -0.03 0.11 0.02 0.03 0.02 -0.05 -0.06 0.10 -0.04 -0.14 0.02 -0.01 0.05 0.09 -0.02 0.06 0.13 -0.04 -0.09 0.04 -0.04 -0.16 -0.05 0.01 0.03 0.03 -0.01 0.06 0.07 -0.01 -0.05 0.00 -0.02 -0.05 -0.02 -0.13 -0.05 -0.16 0.15 0.07 -0.04 -0.03 -0.07 0.10 -0.06 -0.09 0.13 -0.05 -0.21 0.00 0.00 0.10 0.11 -0.01 0.13 0.20 -0.06 -0.15 0.02 -0.04 -0.25 -0.13 0.03 0.07 0.00 -0.00 0.14 0.09 -0.22 -0.07 -0.08 -0.12 -0.02 -0.25 -0.15 -0.03 -0.20 0.12 0.14 -0.08 0.19 0.18 -0.05 0.25 -0.03 0.05 0.03 0.08 0.03 -0.00 -0.01 -0.01 0.03 -0.04 -0.03 -0.16 0.18 -0.03 -0.09 -0.07 -0.04 -0.02 0.01 -0.01 0.04 -0.09 0.03 0.02 0.08 -0.03 -0.01 0.01 -0.01 0.06 -0.14 0.03 0.00 0.09 -0.03 0.08 -0.15 0.03 0.04 0.11 0.00 0.06 -0.14 0.02 -0.02 0.07 -0.02 0.06 -0.13 0.03 0.03 0.10 0.01 -0.01 -0.05 0.01 -0.02 0.05 -0.02 -0.03 -0.06 -0.02 -0.12 0.05 0.06 -0.07 0.01 -0.01 0.07 -0.16 0.03 -0.01 0.08 -0.04 0.10 -0.19 0.04 0.07 0.14 0.02 0.06 -0.15 0.03 -0.04 0.06 -0.03 0.06 -0.13 0.02 0.05 0.10 0.03 -0.02 -0.34 -0.28 -0.17 0.15 -0.07 0.17 -0.15 0.29 -0.03 0.18 -0.00 -0.16 -0.06 0.07 -0.18 0.11 0.20 -0.02 -0.05 -0.01 0.01 0.11 0.05 0.01 0.02 0.03 -0.02 0.11 -0.03 0.08 0.17 0.14 0.01 0.02 0.03 0.04 -0.00 0.05 -0.03 -0.04 -0.06 0.02 0.02 0.04 0.06 -0.04 0.05 -0.06 -0.08 -0.10 0.08 -0.03 0.04 -0.08 -0.11 -0.12 0.06 -0.05 0.03 -0.08 -0.09 -0.10 0.09 -0.03 0.02 -0.08 -0.11 -0.12 0.05 0.00 0.01 -0.03 -0.02 -0.04 0.02 -0.00 -0.05 -0.08 0.00 0.02 -0.03 0.05 0.04 0.06 -0.04 0.05 -0.07 -0.08 -0.10 0.11 -0.04 0.05 -0.10 -0.14 -0.15 0.05 -0.07 0.02 -0.08 -0.09 -0.10 0.09 -0.03 0.02 -0.08 -0.13 -0.12 0.00 -0.16 -0.17 -0.06 0.12 -0.09 0.13 -0.05 0.11 -0.43 -0.20 0.12 0.04 0.19 0.21 0.04 -0.11 -0.36 0.02 -0.09 -0.14 0.10 -0.11 -0.06 0.02 0.14 0.08 0.01 -0.06 -0.03 -0.02 -0.02 0.01 0.02 0.01 0.01 -0.00 0.02 0.14 0.03 0.03 -0.06 0.06 0.01 -0.03 -0.05 0.02 0.14 0.03 0.05 -0.05 -0.03 0.04 0.15 0.03 0.03 -0.06 -0.07 0.02 0.11 0.02 0.07 -0.03 -0.02 0.05 0.12 0.03 0.02 -0.05 -0.04 0.01 0.10 0.02 0.03 -0.04 -0.18 -0.13 -0.15 -0.13 0.02 0.07 -0.07 -0.03 -0.00 -0.07 0.01 0.15 0.03 0.07 -0.05 -0.03 0.05 0.15 0.03 0.02 -0.07 -0.10 0.01 0.11 0.02 0.09 -0.01 -0.01 0.07 0.11 0.04 0.00 -0.05 -0.26 -0.09 -0.04 -0.08 -0.20 -0.32 -0.35 -0.17 -0.20 -0.10 0.08 0.04 -0.16 -0.08 0.12 -0.20 0.09 0.10 0.06 0.25 -0.00 -0.05 -0.17 -0.10 -0.10 0.22 -0.01 -0.06 0.06 -0.00 0.10 0.03 0.06 -0.00 0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.04 0.07 -0.02 0.07 -0.06 0.01 -0.04 0.02 0.00 -0.07 0.06 0.02 -0.05 0.03 -0.03 -0.13 0.03 0.03 -0.07 0.02 0.01 -0.10 0.05 0.03 -0.07 0.03 -0.05 -0.16 0.01 0.00 -0.04 0.02 0.01 -0.10 0.05 -0.04 -0.03 -0.01 0.21 -0.08 -0.06 0.04 -0.06 -0.04 0.00 -0.05 0.03 0.02 -0.07 0.07 0.03 -0.07 0.03 -0.03 -0.16 0.01 0.04 -0.09 0.03 0.01 -0.09 0.06 0.05 -0.08 0.03 -0.08 -0.19 -0.02 -0.07 -0.21 -0.13 -0.13 0.12 -0.05 0.11 -0.06 0.14 0.08 -0.24 0.01 0.29 0.11 -0.09 0.34 -0.21 -0.22 0.01 -0.11 -0.13 0.17 -0.02 -0.02 0.05 0.07 0.10 -0.05 0.06 -0.00 -0.11 0.08 -0.06 -0.03 0.00 0.01 -0.03 0.02 -0.06 -0.11 -0.03 0.11 0.03 -0.00 0.00 0.01 -0.02 -0.05 -0.11 -0.02 0.12 0.01 -0.03 -0.06 -0.14 0.02 0.10 0.05 -0.08 -0.05 -0.09 0.01 0.12 0.03 -0.07 -0.06 -0.14 0.05 0.09 0.03 -0.05 -0.05 -0.13 0.05 0.07 0.08 0.06 0.07 0.07 0.06 -0.13 0.05 -0.01 0.01 0.01 -0.01 -0.06 -0.11 -0.02 0.13 0.02 -0.04 -0.06 -0.18 0.03 0.12 0.08 -0.11 -0.05 -0.04 0.01 0.11 0.04 -0.09 -0.06 -0.14 0.06 0.09 0.07 -0.15 -0.10 -0.10 0.27 0.14 0.34 0.07 0.23 0.23 0.04 -0.12 0.04 0.06 -0.31 0.07 0.05 -0.01 0.04 0.04 0.04 0.10 0.25 0.04 0.04 0.15 0.16 -0.19 -0.13 0.06 0.08 -0.08 0.03 0.00 -0.03 -0.07 -0.07 -0.07 -0.16 0.05 -0.02 -0.09 0.03 0.03 0.02 -0.08 -0.08 -0.16 0.07 -0.01 -0.07 -0.16 -0.12 -0.12 0.10 -0.04 -0.05 -0.09 -0.08 -0.10 0.07 -0.00 -0.03 -0.19 -0.12 -0.06 0.11 -0.04 -0.01 -0.17 -0.12 -0.04 0.10 -0.05 -0.01 -0.15 -0.09 0.11 0.06 -0.07 0.05 0.03 0.05 -0.04 -0.06 -0.06 -0.17 0.06 0.01 -0.07 -0.22 -0.16 -0.16 0.14 -0.04 -0.06 -0.04 -0.04 -0.06 0.05 0.02 -0.01 -0.20 -0.12 -0.05 0.12 -0.04 -0.00 -0.13 -0.07 0.10 -0.16 -0.10 0.16 -0.13 -0.07 0.09 0.10 -0.05 0.04 0.03 -0.13 0.04 0.01 -0.03 0.08 -0.02 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.03 -0.00 0.00 0.02 0.01 0.02 -0.00 0.01 -0.02 -0.01 0.04 -0.00 -0.02 -0.03 -0.04 0.00 0.00 -0.01 -0.01 0.05 0.01 -0.03 -0.04 -0.05 -0.01 0.02 0.01 0.00 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.02 0.01 -0.01 0.01 0.02 -0.00 0.02 0.01 0.00 0.02 -0.02 -0.02 -0.03 0.04 -0.02 -0.00 -0.01 0.02 -0.02 -0.01 0.07 -0.00 -0.04 -0.05 -0.06 -0.01 0.02 0.00 0.02 -0.03 -0.03 0.03 -0.00 0.03 -0.00 0.02 0.02 0.01 -0.02 0.03 0.02 -0.00 0.02 -0.15 -0.31 -0.15 -0.20 0.27 -0.10 0.25 -0.01 0.14 0.48 0.03 -0.03 -0.15 -0.34 -0.28 -0.20 0.22 0.26 0.02 0.02 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.00 -0.02 0.03 -0.01 0.01 0.03 0.02 -0.00 -0.01 0.01 0.01 -0.03 0.01 -0.02 -0.03 -0.01 0.00 -0.01 0.01 0.03 -0.05 0.01 -0.02 -0.05 -0.02 0.02 -0.02 0.00 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.00 0.03 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.03 -0.07 0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.18 0.37 0.16 0.26 -0.34 0.07 -0.32 0.00 -0.18 0.35 0.06 -0.02 -0.19 -0.29 -0.20 -0.25 0.23 0.22 -0.07 -0.03 0.07 -0.03 0.03 -0.09 0.10 -0.02 0.03 -0.01 0.06 0.02 -0.04 0.01 0.01 0.00 0.03 -0.08 0.03 0.01 -0.04 -0.01 0.03 -0.04 -0.00 0.03 -0.06 0.08 -0.01 -0.01 -0.05 0.05 -0.01 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.07 0.00 0.05 -0.07 0.01 0.05 0.01 -0.02 0.05 -0.02 -0.02 0.05 0.02 0.02 0.07 -0.06 -0.02 0.06 -0.09 -0.06 -0.07 0.13 -0.03 -0.06 -0.00 0.03 -0.08 0.12 -0.00 -0.03 -0.08 0.08 -0.04 -0.03 -0.05 -0.03 0.06 -0.01 -0.02 0.08 0.03 0.07 -0.10 0.02 0.06 -0.03 -0.04 0.08 0.01 -0.06 0.08 -0.00 0.24 0.10 0.18 -0.41 -0.16 -0.50 -0.13 -0.22 0.13 -0.09 -0.03 0.17 0.10 -0.15 0.22 -0.12 -0.06 -0.31 0.32 -0.20 0.36 0.01 -0.03 -0.23 -0.35 0.26 0.09 0.05 -0.01 0.08 -0.06 0.06 -0.10 0.02 -0.01 0.00 -0.02 -0.03 0.02 0.06 -0.04 -0.26 0.00 0.04 0.07 0.04 0.01 0.04 0.03 -0.07 0.01 0.00 -0.03 0.06 -0.00 -0.02 0.07 0.05 0.06 0.03 -0.00 -0.05 0.01 0.03 0.02 0.05 -0.05 -0.02 0.07 0.06 0.05 0.07 -0.05 -0.01 0.01 -0.01 -0.09 0.09 -0.09 0.05 -0.09 0.07 0.01 0.12 0.08 -0.03 0.05 0.01 -0.06 0.00 0.01 -0.03 0.11 -0.01 -0.04 0.07 0.05 0.06 -0.01 0.01 -0.03 -0.05 0.02 0.06 0.04 -0.06 -0.03 -0.05 -0.04 -0.07 0.03 0.01 -0.19 -0.03 -0.03 -0.06 0.16 -0.09 0.05 0.06 -0.13 -0.01 0.05 -0.05 0.08 0.15 -0.02 -0.07 0.00 -0.01 0.22 -0.16 -0.01 -0.06 0.04 0.04 0.06 -0.08 -0.01 0.00 0.02 0.01 -0.06 0.03 0.00 -0.13 -0.01 0.01 -0.10 0.02 -0.06 0.08 0.10 0.05 -0.09 -0.06 0.07 -0.05 -0.02 -0.03 -0.09 0.03 0.01 -0.06 0.10 0.06 0.05 -0.08 0.06 0.06 -0.03 -0.01 0.05 0.01 0.00 0.05 0.04 0.03 0.10 -0.07 0.01 0.07 -0.13 -0.09 -0.08 0.11 -0.02 -0.06 0.03 0.14 -0.01 0.17 0.10 -0.14 -0.11 0.12 -0.09 -0.09 -0.07 -0.13 0.08 -0.00 -0.07 0.15 0.09 0.08 -0.11 0.08 0.08 -0.11 -0.05 0.11 0.06 -0.05 0.11 -0.22 -0.14 -0.03 -0.07 -0.09 -0.28 -0.24 -0.16 -0.04 0.05 -0.09 -0.03 0.18 0.17 -0.12 0.24 -0.16 -0.08 -0.01 -0.02 -0.03 0.01 -0.01 0.04 0.01 -0.00 -0.02 -0.05 -0.03 -0.06 -0.04 -0.04 0.06 -0.03 0.05 0.01 -0.02 0.00 0.13 0.02 0.08 -0.14 0.01 0.02 0.02 -0.09 -0.05 0.09 -0.04 0.11 -0.12 0.02 0.03 0.10 0.08 0.02 -0.10 -0.09 -0.08 -0.04 -0.08 0.06 0.01 0.02 0.02 -0.03 0.04 -0.03 0.03 -0.04 -0.04 -0.08 -0.03 -0.02 0.07 0.10 0.08 0.06 0.16 -0.08 -0.02 -0.18 0.08 0.02 -0.18 -0.08 0.15 -0.09 0.17 -0.16 0.07 0.08 0.14 0.17 0.00 -0.13 -0.13 -0.11 -0.07 -0.16 0.09 0.05 0.10 0.07 -0.09 0.10 -0.10 0.08 0.20 0.15 0.03 0.07 0.04 0.25 0.17 0.13 0.02 0.21 -0.15 0.02 0.20 0.05 -0.16 0.26 -0.17 0.00 -0.06 -0.00 -0.03 0.02 -0.07 0.07 0.08 -0.01 -0.07 -0.03 -0.08 0.05 0.04 0.14 0.09 0.06 0.08 0.05 0.09 -0.05 -0.04 0.14 0.22 0.14 -0.01 0.07 0.04 0.02 -0.03 -0.07 0.04 0.12 0.06 0.02 -0.05 -0.03 0.08 0.12 0.07 -0.03 0.04 -0.05 -0.11 -0.12 -0.09 -0.06 0.04 -0.02 -0.09 -0.14 -0.10 -0.07 0.01 -0.02 -0.10 -0.11 -0.07 -0.08 -0.06 0.05 0.02 0.02 -0.01 0.09 0.06 0.04 0.01 -0.04 -0.06 0.04 0.17 0.07 0.00 -0.08 -0.05 0.12 0.17 0.11 -0.01 0.07 -0.04 -0.15 -0.17 -0.12 -0.06 0.08 -0.03 -0.11 -0.23 -0.13 -0.14 -0.14 0.04 -0.13 0.03 0.01 -0.02 -0.05 0.07 0.31 -0.03 0.02 -0.12 -0.20 -0.23 -0.16 0.20 0.08 -0.10 -0.02 -0.05 0.01 -0.07 0.12 0.08 0.01 -0.09 -0.12 0.13 0.01 0.09 -0.07 0.00 -0.04 0.12 0.03 -0.15 0.26 -0.05 -0.05 0.00 0.02 0.01 0.09 0.06 -0.07 0.12 -0.04 0.04 -0.02 0.00 -0.11 0.16 -0.03 -0.02 -0.02 0.03 0.10 -0.13 -0.00 0.08 0.01 -0.05 0.11 -0.19 0.01 0.03 0.01 -0.01 0.08 -0.15 0.01 0.10 -0.02 -0.04 -0.05 -0.01 0.02 0.01 -0.05 0.06 0.04 0.14 0.03 -0.09 0.14 -0.05 0.09 -0.06 0.05 -0.18 0.23 -0.05 -0.02 -0.02 0.03 0.13 -0.16 0.01 0.09 0.01 -0.05 0.18 -0.28 0.02 -0.02 0.08 -0.05 0.08 0.18 0.05 0.12 -0.26 0.02 -0.30 -0.08 -0.02 -0.04 -0.02 0.04 0.01 -0.08 0.14 -0.01 -0.03 0.04 0.22 -0.10 0.05 -0.03 0.07 -0.18 -0.19 -0.11 0.11 -0.07 0.08 -0.02 0.05 0.07 0.07 -0.01 0.02 -0.01 -0.09 0.15 0.01 0.08 0.15 0.08 -0.00 -0.08 -0.06 -0.08 0.09 0.01 0.07 0.14 0.07 -0.11 0.18 0.01 0.08 0.13 0.07 0.02 -0.06 0.01 -0.06 -0.07 -0.08 0.10 -0.14 0.02 -0.04 -0.08 -0.07 0.08 -0.14 0.00 -0.06 -0.11 -0.09 0.00 0.02 0.01 0.02 -0.01 0.01 0.02 -0.04 -0.03 -0.11 0.11 0.02 0.10 0.23 0.12 -0.20 0.32 0.00 0.14 0.19 0.12 -0.01 -0.03 -0.00 -0.08 -0.08 -0.09 0.15 -0.18 0.01 -0.05 -0.10 -0.08 0.09 0.10 -0.01 0.07 -0.09 0.04 -0.09 -0.02 0.00 0.15 -0.05 0.04 -0.04 -0.11 -0.08 -0.06 0.08 0.03 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.12 0.18 -0.02 -0.02 -0.04 -0.03 0.10 -0.15 0.01 0.03 0.05 0.04 0.12 -0.18 0.02 0.03 0.04 0.03 -0.10 0.16 -0.01 -0.02 -0.04 -0.04 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.27 0.39 -0.04 -0.06 -0.09 -0.07 0.24 -0.34 0.03 0.06 0.10 0.08 0.24 -0.36 0.03 0.06 0.08 0.06 -0.21 0.32 -0.03 -0.06 -0.08 -0.08 0.02 0.06 0.03 0.04 -0.07 0.01 -0.07 0.00 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.05 0.01 -0.09 -0.15 -0.11 -0.03 0.05 -0.00 0.09 0.14 0.11 -0.04 0.05 -0.00 0.09 0.15 0.12 0.03 -0.05 0.01 -0.08 -0.14 -0.11 -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 0.08 -0.11 0.01 -0.19 -0.34 -0.26 -0.07 0.11 -0.01 0.20 0.31 0.24 -0.07 0.10 -0.01 0.17 0.29 0.23 0.06 -0.10 0.01 -0.17 -0.29 -0.22 0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.02 0.00 0.01 -0.07 -0.01 0.00 0.03 0.05 0.04 0.02 -0.03 -0.05 0.03 -0.03 -0.00 0.00 -0.00 0.02 0.04 0.04 -0.01 0.10 0.03 -0.10 0.05 -0.06 0.11 -0.13 -0.01 -0.02 -0.11 -0.08 -0.05 -0.11 0.06 0.03 -0.05 -0.01 -0.01 0.00 -0.05 0.01 0.01 0.07 0.02 -0.09 -0.12 -0.06 -0.09 0.10 0.06 -0.03 0.02 0.14 0.02 0.05 -0.12 -0.10 -0.03 0.06 -0.07 0.05 -0.07 -0.00 0.08 0.10 0.03 -0.03 -0.11 0.15 0.09 -0.12 0.10 -0.13 0.10 -0.12 -0.01 -0.01 0.14 -0.04 -0.06 0.10 0.04 0.12 -0.08 -0.20 -0.07 -0.09 0.16 0.12 0.03 0.01 0.16 0.07 0.07 -0.11 -0.21 -0.15 0.17 -0.13 0.19 -0.13 0.17 0.10 -0.13 0.11 0.10 -0.03 0.21 0.12 -0.14 0.16 -0.18 0.13 0.10 -0.10 0.00 0.12 -0.15 0.11 0.04 -0.03 0.00 -0.01 -0.00 -0.05 -0.03 -0.03 0.01 -0.00 -0.04 0.13 -0.01 -0.10 0.08 -0.02 0.09 0.06 0.05 0.06 0.03 -0.09 0.04 0.05 -0.00 0.04 0.04 0.07 -0.05 -0.00 -0.05 -0.03 -0.02 0.13 0.02 0.01 -0.14 0.02 0.01 0.02 0.04 -0.12 0.03 0.08 -0.10 0.07 0.06 -0.09 -0.05 0.10 -0.06 -0.04 0.08 -0.09 0.07 0.09 -0.04 -0.13 -0.08 0.10 0.10 -0.13 0.10 -0.01 0.09 0.06 0.08 -0.17 0.04 -0.02 -0.17 -0.02 0.23 -0.04 0.05 -0.23 -0.01 -0.01 0.01 -0.06 -0.14 0.07 0.02 -0.15 0.20 0.03 -0.15 -0.16 0.16 -0.18 -0.23 -0.15 0.13 -0.11 -0.05 -0.06 -0.18 -0.12 0.11 0.14 -0.17 0.11 0.12 -0.04 -0.00 0.16 -0.20 0.12 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.05 -0.00 0.10 0.02 -0.06 -0.04 0.08 -0.03 -0.09 0.16 -0.01 -0.06 -0.02 -0.06 0.01 0.04 -0.00 0.04 -0.06 0.01 0.01 0.04 -0.01 0.04 -0.05 0.02 0.03 -0.01 0.04 0.01 -0.01 -0.00 -0.00 -0.02 0.03 0.01 -0.01 0.01 -0.01 -0.05 0.08 -0.13 0.18 -0.02 -0.00 -0.12 -0.00 0.00 -0.01 0.00 -0.04 0.05 -0.03 -0.04 0.10 -0.03 0.21 -0.33 0.05 0.08 0.13 0.07 0.24 -0.33 0.05 0.17 0.07 0.09 0.20 -0.31 0.03 -0.03 0.12 0.15 0.23 -0.31 0.02 0.06 0.05 0.17 -0.02 -0.00 0.03 -0.01 0.01 0.02 0.03 0.02 -0.03 -0.11 0.10 -0.05 -0.06 -0.05 0.11 -0.11 0.12 -0.07 0.02 -0.02 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 -0.04 -0.05 -0.08 0.00 -0.04 -0.05 0.03 0.09 0.02 0.01 0.05 -0.04 0.07 0.15 0.10 -0.01 0.06 0.02 0.01 -0.02 -0.05 -0.03 -0.04 -0.05 -0.02 -0.02 0.00 -0.02 -0.06 -0.03 -0.01 -0.00 0.05 -0.01 -0.01 -0.00 -0.02 -0.01 0.09 -0.01 -0.02 0.02 -0.08 0.01 0.05 0.11 0.15 0.14 0.05 0.03 -0.03 -0.01 0.01 -0.01 0.07 0.08 0.02 0.07 -0.07 -0.05 -0.17 -0.29 -0.24 -0.04 -0.13 -0.03 -0.15 -0.32 -0.23 0.11 -0.02 0.10 -0.20 -0.28 -0.21 0.00 -0.10 0.11 -0.17 -0.30 -0.19 0.11 0.08 -0.05 0.01 0.02 0.12 0.13 0.08 -0.06 -0.04 0.06 -0.04 -0.01 -0.01 0.04 -0.02 0.01 0.01 0.03 -0.02 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.00 0.11 0.10 0.12 0.16 -0.03 -0.11 -0.14 0.02 0.03 -0.05 -0.14 0.04 -0.05 0.14 -0.01 -0.09 0.01 0.02 -0.05 -0.03 0.06 -0.00 0.07 -0.08 -0.02 -0.02 -0.06 -0.03 -0.00 0.02 -0.03 0.01 -0.01 -0.03 -0.02 0.02 -0.02 -0.00 -0.14 -0.07 -0.07 0.13 0.14 -0.02 -0.05 0.10 -0.03 0.11 -0.02 -0.01 0.01 -0.03 0.03 -0.01 -0.22 0.04 0.03 -0.11 0.11 0.03 -0.06 -0.03 -0.16 -0.03 0.19 -0.01 0.05 -0.14 -0.11 -0.25 0.09 -0.10 -0.27 -0.08 -0.01 -0.17 0.14 -0.13 -0.15 -0.17 0.03 -0.14 -0.10 0.04 0.04 0.01 -0.24 -0.15 -0.09 0.07 -0.14 0.14 -0.07 -0.06 -0.13 0.21 -0.13 0.13 -0.05 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 -0.12 -0.07 -0.10 0.13 -0.02 -0.05 0.01 0.12 -0.05 0.17 -0.05 -0.01 -0.13 -0.01 -0.05 0.01 0.07 0.02 0.08 0.01 -0.05 -0.06 0.02 -0.02 0.06 0.00 0.05 -0.08 -0.02 0.06 0.00 0.06 -0.01 -0.01 0.05 -0.00 0.01 0.07 0.11 -0.06 0.01 0.08 0.00 -0.16 0.05 0.02 -0.11 -0.04 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.15 -0.04 -0.08 0.18 -0.06 0.04 0.10 0.10 -0.16 0.16 -0.01 0.04 0.08 0.13 -0.08 0.41 0.02 0.00 0.23 0.15 -0.13 0.37 0.05 -0.02 0.23 0.15 0.11 0.06 -0.05 -0.06 -0.00 0.21 0.10 0.05 -0.01 -0.07 0.04 -0.01 -0.01 -0.10 0.16 -0.07 0.06 -0.03 0.00 -0.00 -0.02 -0.01 -0.00 -0.12 0.01 0.01 -0.02 0.02 0.02 0.02 -0.04 0.01 0.02 0.00 0.06 0.29 -0.02 -0.02 -0.09 0.02 -0.03 -0.07 -0.01 -0.01 0.35 -0.11 -0.08 -0.15 0.10 -0.04 -0.09 0.09 0.04 -0.18 -0.02 0.05 -0.13 -0.10 -0.06 0.11 0.06 -0.06 0.09 0.07 0.06 0.08 -0.04 0.04 0.04 0.01 0.01 0.08 -0.06 -0.06 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.28 0.37 -0.04 -0.05 -0.20 0.12 0.10 -0.05 0.03 0.01 -0.21 0.08 0.15 -0.06 -0.03 0.00 0.16 0.10 0.10 0.21 -0.04 0.01 0.15 0.12 0.12 0.22 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.02 0.00 0.03 -0.03 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.05 0.04 0.05 0.02 0.01 -0.03 -0.00 0.04 0.01 -0.03 -0.03 -0.04 -0.05 -0.03 0.07 -0.00 0.02 0.03 -0.13 -0.12 -0.07 -0.28 0.06 0.12 0.10 0.05 -0.12 0.15 -0.24 0.18 -0.14 -0.08 0.11 -0.14 0.21 -0.16 0.09 0.07 0.04 0.28 -0.08 -0.10 0.03 0.01 0.04 0.04 0.03 -0.08 -0.00 0.00 0.02 -0.00 0.04 -0.05 0.01 0.05 0.02 -0.11 -0.07 -0.10 -0.22 0.01 0.18 0.08 0.06 -0.13 0.09 -0.21 0.21 -0.17 -0.03 0.10 -0.03 0.20 -0.17 0.01 0.07 0.08 0.24 0.01 -0.13 -0.05 -0.03 0.04 0.02 0.01 -0.07 -0.05 -0.03 0.04 -0.02 0.05 -0.06 -0.00 0.02 -0.02 -0.02 0.06 -0.06 0.01 -0.01 -0.01 -0.01 -0.01 -0.08 0.00 -0.00 -0.02 0.02 0.01 -0.01 -0.04 0.02 0.01 0.00 0.11 0.17 0.00 0.01 0.06 -0.00 -0.02 0.02 -0.01 0.05 0.31 0.16 0.10 0.11 -0.09 -0.02 0.02 -0.20 -0.14 0.13 0.07 -0.13 0.03 0.15 0.11 -0.13 -0.02 0.08 -0.03 -0.22 -0.15 -0.12 0.15 -0.02 -0.04 0.01 -0.02 -0.05 -0.02 -0.02 -0.05 0.03 0.02 -0.07 -0.01 0.03 -0.03 -0.00 0.28 0.23 0.09 0.08 0.15 -0.04 -0.00 0.08 -0.19 -0.09 0.15 0.09 -0.06 0.08 0.07 0.11 -0.17 0.09 0.16 0.02 -0.24 -0.09 -0.13 0.23 0.09 0.05 0.03 0.02 -0.06 0.03 0.02 -0.06 0.03 0.01 -0.06 0.01 0.01 -0.02 -0.00 0.06 -0.06 0.01 0.01 -0.03 0.03 -0.04 0.01 0.00 -0.02 0.03 -0.04 -0.05 0.02 0.07 0.06 0.06 -0.11 0.03 0.05 -0.00 0.19 -0.02 -0.06 0.07 -0.00 0.05 0.05 0.05 0.02 0.36 -0.20 -0.03 -0.13 0.01 0.07 -0.14 -0.04 0.01 -0.11 -0.01 -0.01 -0.07 -0.05 -0.11 0.00 0.02 0.11 -0.04 0.07 -0.08 0.02 -0.04 0.06 0.04 0.01 0.08 -0.08 0.01 -0.07 -0.06 -0.06 0.03 0.02 -0.03 -0.02 0.03 -0.02 0.02 0.01 -0.09 -0.05 -0.10 0.01 0.11 -0.11 0.00 -0.02 -0.08 -0.02 0.01 -0.06 -0.05 -0.31 0.19 -0.04 0.30 0.13 0.19 -0.27 0.20 -0.03 0.19 0.17 0.16 -0.03 -0.03 -0.01 0.05 0.03 -0.14 -0.04 -0.03 0.01 0.04 -0.04 0.02 -0.00 0.11 -0.13 0.04 -0.03 -0.00 -0.07 0.03 -0.01 -0.02 0.00 -0.02 -0.05 -0.03 0.01 0.05 0.05 0.04 0.04 -0.02 -0.03 0.09 0.03 -0.00 -0.06 0.10 -0.01 -0.07 -0.11 -0.09 0.51 -0.01 0.06 -0.00 -0.11 -0.00 0.02 0.09 0.06 -0.01 -0.10 0.01 0.01 0.11 0.06 -0.08 0.02 -0.00 -0.06 -0.04 -0.04 -0.09 0.01 -0.03 -0.08 -0.04 -0.03 0.07 -0.09 0.01 0.07 0.10 0.08 0.03 0.02 -0.03 0.01 -0.02 0.02 0.06 0.09 0.02 -0.02 -0.13 0.02 0.03 0.14 0.08 -0.00 -0.14 -0.00 0.01 0.12 0.07 -0.23 0.18 -0.04 -0.19 -0.22 -0.18 -0.23 0.15 -0.02 -0.22 -0.23 -0.20 -0.02 -0.02 -0.02 0.05 0.03 -0.12 -0.02 -0.02 0.00 -0.01 0.02 -0.00 0.00 -0.05 0.06 -0.01 0.00 0.02 -0.03 0.01 0.00 -0.01 -0.00 0.00 -0.03 -0.02 0.01 0.06 0.02 0.04 0.10 -0.01 -0.03 0.13 -0.03 0.04 0.11 -0.14 0.02 0.09 0.11 0.09 0.23 0.04 -0.05 -0.09 0.05 -0.02 -0.11 -0.03 -0.05 -0.10 0.05 -0.00 -0.09 -0.03 -0.07 0.01 -0.09 0.00 -0.03 0.10 0.04 -0.00 -0.10 -0.01 -0.03 0.09 0.06 -0.09 0.13 -0.01 -0.07 -0.12 -0.08 0.02 0.01 -0.03 0.02 -0.03 0.03 0.12 -0.10 0.01 -0.17 0.13 -0.02 -0.19 -0.06 -0.15 -0.19 0.13 -0.03 -0.17 -0.10 -0.12 0.12 -0.29 0.01 0.02 0.27 0.19 0.10 -0.31 0.03 0.05 0.27 0.16 -0.02 -0.01 0.00 0.05 0.01 -0.10 -0.01 -0.00 -0.02 -0.03 0.00 0.01 0.01 -0.09 0.12 -0.03 0.02 -0.01 0.02 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.03 -0.01 0.02 -0.06 -0.00 0.01 -0.02 0.10 0.00 0.14 -0.18 0.02 -0.11 -0.13 -0.11 -0.02 0.22 -0.02 -0.06 0.05 -0.02 0.07 0.01 0.03 -0.05 0.05 -0.00 0.04 0.03 0.07 0.04 -0.09 0.00 0.01 -0.09 -0.05 0.04 -0.09 0.01 -0.02 -0.07 -0.04 -0.11 0.16 -0.01 0.08 0.12 0.09 0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.09 0.09 -0.00 -0.24 0.30 -0.05 0.23 0.22 0.24 -0.26 0.32 -0.04 0.16 0.19 0.19 0.07 -0.14 0.01 0.05 -0.09 -0.06 0.07 -0.15 0.02 -0.07 -0.14 -0.10 -0.02 -0.01 0.01 0.01 0.01 -0.04 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.06 -0.07 0.02 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.08 -0.07 -0.08 -0.11 0.04 0.07 -0.12 0.01 -0.01 -0.06 -0.08 0.01 -0.06 0.08 0.02 0.20 -0.03 0.01 0.06 0.06 0.12 0.13 0.03 -0.09 0.06 0.01 -0.14 0.00 -0.09 0.12 0.06 0.01 0.11 0.12 0.07 -0.05 0.06 -0.01 -0.09 0.02 -0.04 0.10 -0.00 0.08 -0.00 -0.01 -0.10 -0.05 -0.05 -0.03 0.06 -0.03 0.06 -0.05 -0.17 0.03 0.00 0.11 0.25 0.02 0.06 -0.36 -0.23 0.03 0.26 -0.10 0.05 -0.26 -0.03 -0.02 0.07 0.09 -0.07 -0.18 -0.25 -0.08 0.05 -0.05 -0.03 -0.01 0.04 0.03 0.02 0.02 -0.10 -0.04 0.22 0.04 0.02 0.02 0.05 -0.01 -0.01 -0.02 0.14 -0.20 0.04 -0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.08 -0.06 -0.08 0.06 -0.02 -0.04 -0.01 -0.07 0.19 -0.07 -0.03 0.00 0.03 -0.03 0.00 0.03 0.14 -0.11 0.07 0.06 0.10 -0.09 -0.02 0.00 0.03 0.01 -0.15 0.03 0.06 -0.07 0.04 0.07 0.10 -0.11 -0.05 -0.01 -0.01 0.01 -0.10 0.03 0.02 -0.05 0.06 -0.01 0.01 0.01 0.06 0.04 -0.05 -0.03 0.05 0.02 -0.03 0.02 -0.02 -0.18 0.15 0.26 0.05 0.02 0.05 0.38 0.22 0.18 -0.03 -0.09 -0.05 0.04 -0.08 0.09 -0.04 0.11 0.13 0.36 0.32 -0.05 -0.11 -0.04 -0.00 -0.15 -0.10 0.04 0.03 0.01 -0.09 -0.04 0.21 0.04 0.03 0.01 -0.04 0.01 -0.00 0.02 -0.07 0.12 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.04 0.00 0.02 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.01 0.04 0.02 0.02 -0.06 0.01 -0.03 0.01 -0.03 0.01 -0.04 -0.08 0.01 -0.01 0.03 0.01 -0.00 0.07 -0.03 0.03 -0.03 -0.01 -0.05 -0.09 0.01 -0.01 0.02 0.01 0.02 0.07 0.00 -0.02 0.00 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.06 -0.16 0.01 0.23 0.24 0.20 -0.08 0.07 0.01 -0.11 -0.29 -0.15 0.14 -0.20 0.00 0.27 0.48 0.31 -0.05 0.12 0.00 -0.21 -0.27 -0.19 -0.01 -0.00 -0.00 0.02 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.07 -0.05 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.01 0.00 -0.03 0.01 0.03 -0.05 0.01 -0.00 -0.02 -0.01 -0.03 0.04 -0.00 0.01 0.01 0.01 0.06 -0.09 0.01 -0.01 -0.02 -0.01 -0.03 0.04 -0.00 0.01 0.02 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 0.03 -0.01 -0.25 0.35 -0.03 0.05 0.08 0.06 0.17 -0.25 0.03 -0.06 -0.10 -0.08 -0.38 0.56 -0.06 0.10 0.15 0.12 0.22 -0.31 0.03 -0.06 -0.11 -0.08 -0.00 -0.01 -0.01 -0.02 0.03 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.05 0.00 -0.01 -0.03 0.04 -0.07 -0.04 0.04 -0.01 0.01 -0.03 -0.01 -0.02 -0.01 0.05 0.01 -0.02 0.03 -0.04 -0.03 0.08 0.05 -0.06 -0.01 0.04 0.08 -0.04 0.01 -0.03 0.03 -0.01 -0.04 0.09 0.06 -0.07 -0.01 0.07 0.09 -0.03 -0.05 0.09 -0.01 -0.05 -0.04 -0.05 -0.00 -0.01 0.01 0.01 -0.02 0.02 -0.03 0.11 -0.05 -0.07 0.12 0.02 -0.11 -0.04 0.01 -0.24 0.41 -0.04 -0.21 -0.20 -0.25 -0.11 0.11 0.00 0.03 -0.10 0.04 -0.28 0.42 -0.05 -0.10 -0.31 -0.26 -0.00 -0.01 0.01 -0.02 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.06 0.07 -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 -0.02 -0.00 -0.01 -0.02 -0.01 0.01 0.02 -0.03 -0.04 0.05 -0.01 0.05 0.07 0.06 0.02 -0.10 -0.01 0.01 -0.02 0.03 -0.01 -0.03 -0.02 0.03 -0.04 -0.01 -0.04 -0.06 -0.04 0.01 -0.04 0.03 -0.02 -0.04 -0.04 0.03 -0.05 -0.02 -0.05 -0.07 -0.05 -0.04 0.06 -0.01 0.05 0.08 0.06 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.05 0.02 -0.03 -0.06 0.09 0.02 0.07 0.12 0.09 -0.15 0.25 -0.03 0.18 0.31 0.24 -0.14 0.16 -0.00 0.14 0.23 0.18 -0.22 0.29 -0.04 0.23 0.41 0.31 0.00 -0.00 0.00 -0.01 0.01 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 -0.00 0.02 -0.01 0.01 0.01 -0.05 -0.15 0.27 -0.06 0.09 -0.00 -0.02 -0.03 -0.01 -0.00 0.04 -0.17 0.03 -0.03 -0.14 0.02 0.06 -0.07 0.02 -0.05 0.07 0.02 -0.01 0.02 0.10 -0.03 -0.13 -0.01 0.09 -0.05 0.05 -0.05 0.11 0.01 -0.02 0.05 -0.08 0.05 0.01 -0.00 -0.04 -0.00 0.02 0.01 -0.03 -0.00 0.02 -0.02 -0.04 -0.33 0.21 -0.06 0.07 -0.15 0.00 0.03 -0.11 -0.22 0.17 0.01 0.04 -0.07 -0.03 -0.04 0.41 -0.11 -0.18 -0.03 -0.13 -0.20 0.41 0.04 -0.04 -0.11 -0.01 -0.00 -0.01 -0.02 0.02 0.03 -0.07 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 0.31 -0.04 -0.01 0.02 0.09 -0.01 0.02 -0.10 -0.04 -0.17 0.05 0.03 -0.02 0.01 0.10 0.02 0.04 -0.08 -0.00 -0.02 -0.05 -0.04 -0.02 0.07 -0.04 -0.07 0.13 0.00 0.12 -0.09 -0.03 -0.08 -0.11 -0.10 0.02 0.12 -0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.51 -0.06 -0.02 0.05 -0.11 0.13 0.08 0.14 -0.02 0.03 -0.01 -0.05 -0.00 -0.02 0.07 -0.30 0.14 0.06 -0.20 -0.04 -0.21 -0.27 0.13 -0.09 -0.29 -0.11 -0.09 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.03 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 -0.01 0.06 0.03 0.00 0.00 0.00 0.01 0.03 0.02 0.01 -0.08 -0.05 0.02 -0.02 0.00 -0.05 -0.09 -0.06 0.01 -0.02 -0.01 -0.02 -0.04 -0.03 -0.01 0.02 0.00 0.04 0.06 0.06 -0.02 0.01 -0.01 0.03 0.03 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.02 -0.11 0.15 -0.01 0.28 0.48 0.39 -0.07 0.10 -0.02 0.14 0.23 0.18 0.07 -0.11 0.02 -0.19 -0.35 -0.26 0.05 -0.11 0.01 -0.11 -0.21 -0.16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.03 -0.02 0.05 -0.00 0.00 -0.03 -0.01 -0.03 -0.02 -0.02 0.06 -0.08 0.02 0.02 0.04 0.01 0.04 -0.07 -0.00 0.00 0.01 0.01 -0.04 0.05 0.00 -0.01 -0.01 -0.03 -0.05 0.05 -0.02 -0.02 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.02 0.02 -0.35 0.49 -0.04 -0.12 -0.15 -0.17 -0.27 0.38 -0.05 -0.02 -0.05 -0.03 0.19 -0.30 0.04 0.05 0.13 0.07 0.20 -0.33 0.02 -0.01 0.02 0.02 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.00 0.03 0.05 0.04 -0.02 0.03 -0.01 -0.05 -0.08 -0.06 -0.01 0.01 -0.00 -0.02 -0.03 -0.02 0.01 -0.02 0.00 0.04 0.07 0.05 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 -0.04 0.06 -0.01 -0.16 -0.27 -0.21 0.10 -0.15 0.01 0.28 0.47 0.36 0.03 -0.04 0.00 0.11 0.17 0.13 -0.09 0.11 -0.01 -0.22 -0.38 -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 0.01 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.08 -0.01 0.00 0.01 0.01 0.05 -0.08 0.01 -0.01 -0.02 -0.02 0.03 -0.05 0.01 -0.01 -0.01 -0.00 -0.05 0.07 -0.01 0.01 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.31 -0.44 0.04 -0.02 -0.07 -0.03 -0.31 0.45 -0.04 0.07 0.12 0.09 -0.18 0.28 -0.02 0.02 0.04 0.03 0.26 -0.38 0.03 -0.05 -0.10 -0.07 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 -0.00 0.03 -0.00 -0.00 0.01 0.05 0.30 0.20 0.12 -0.00 0.02 -0.07 -0.06 -0.07 -0.04 -0.29 -0.25 -0.02 0.04 -0.02 0.02 0.04 0.06 -0.03 0.03 -0.03 0.03 0.06 0.04 -0.03 -0.03 0.08 0.00 -0.04 0.01 -0.05 -0.06 -0.10 0.01 -0.02 -0.03 -0.02 -0.01 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.04 -0.00 0.01 -0.01 -0.04 0.33 0.20 0.14 -0.20 0.01 -0.14 -0.29 -0.17 0.12 -0.15 -0.01 -0.17 -0.30 -0.24 -0.04 0.08 0.10 0.07 0.05 0.08 -0.14 -0.01 -0.08 0.10 0.13 0.07 0.02 0.01 -0.03 0.01 0.01 -0.02 0.02 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.04 -0.00 0.02 0.02 -0.01 -0.02 0.02 -0.00 0.00 0.02 0.02 -0.01 -0.03 -0.13 0.07 0.05 -0.12 -0.02 -0.01 0.14 -0.03 -0.08 0.12 -0.01 0.01 0.14 -0.04 -0.07 0.12 -0.01 -0.02 -0.13 0.07 0.05 -0.12 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 -0.07 -0.01 0.10 0.10 -0.24 -0.04 0.20 -0.21 0.10 0.10 0.22 -0.18 0.01 0.21 0.17 0.12 0.25 -0.29 0.00 0.21 0.20 0.10 -0.29 -0.09 0.24 -0.28 0.01 0.01 0.01 -0.02 -0.01 0.04 0.01 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.02 -0.04 -0.01 -0.01 0.01 0.01 -0.00 0.02 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.03 -0.14 -0.07 -0.05 0.11 -0.03 -0.00 0.15 0.03 0.07 -0.12 -0.01 0.01 0.14 0.04 0.06 -0.11 -0.00 -0.02 -0.13 -0.06 -0.05 0.11 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.09 -0.01 -0.01 0.13 0.10 -0.26 0.05 -0.17 0.22 0.12 0.09 0.24 0.20 0.03 -0.17 0.18 0.13 0.26 0.26 -0.01 -0.20 0.21 0.12 -0.29 0.09 -0.25 0.26 0.01 0.01 0.01 -0.03 -0.01 0.05 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.03 -0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.05 0.04 -0.25 0.30 0.03 -0.04 -0.01 0.01 0.02 -0.00 -0.02 0.01 0.01 -0.00 0.02 0.02 0.01 0.01 0.02 -0.07 0.01 0.03 0.02 0.01 -0.02 -0.08 0.11 -0.08 -0.01 -0.00 0.01 -0.02 -0.02 0.05 -0.00 -0.00 -0.01 0.04 0.03 -0.07 -0.03 -0.02 0.00 0.18 -0.14 0.04 0.03 0.01 -0.05 -0.06 0.27 -0.32 0.07 -0.06 -0.02 -0.00 0.00 0.03 -0.10 0.07 0.02 0.02 0.03 -0.02 -0.25 0.17 -0.02 0.00 0.01 0.02 -0.24 0.03 0.12 0.02 0.01 -0.03 -0.11 0.24 -0.24 0.01 0.01 -0.04 0.02 0.01 -0.04 0.02 0.01 -0.04 -0.04 0.16 -0.23 -0.06 0.18 -0.19 -0.02 0.20 -0.20 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.17 -0.08 0.33 -0.01 0.04 -0.04 -0.05 -0.06 -0.03 0.00 0.01 0.01 -0.00 0.02 0.01 0.01 0.03 0.03 0.05 0.04 0.04 0.01 -0.01 -0.01 0.10 0.06 -0.07 0.01 -0.02 0.00 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.00 -0.01 0.01 -0.18 -0.12 0.03 -0.03 0.02 -0.00 0.18 0.09 -0.35 0.01 -0.04 0.05 -0.06 -0.06 -0.03 0.11 0.09 -0.01 0.05 -0.00 0.04 0.24 0.18 0.02 0.06 0.00 0.01 0.17 0.13 0.17 0.03 -0.01 -0.02 0.25 0.14 -0.29 0.03 -0.06 0.04 0.11 0.08 -0.24 0.14 0.07 -0.21 0.13 0.03 -0.24 0.01 -0.02 0.03 0.01 -0.03 0.03 0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.04 0.05 0.01 -0.04 -0.00 0.01 0.00 -0.03 -0.03 -0.03 -0.06 0.01 0.03 0.03 0.02 -0.01 0.04 -0.04 0.02 0.04 0.02 -0.02 0.03 -0.03 0.02 -0.03 -0.02 -0.02 -0.06 0.02 0.03 0.01 0.01 0.02 0.03 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.15 0.02 0.00 -0.16 -0.11 0.06 -0.21 0.20 -0.10 0.21 0.16 0.10 0.31 -0.12 -0.07 0.19 0.14 0.07 0.27 -0.11 -0.06 -0.27 -0.17 0.16 -0.33 0.36 -0.22 0.04 0.04 -0.02 -0.04 -0.02 0.09 0.06 0.02 -0.02 0.06 -0.03 0.03 -0.01 0.08 -0.10 0.04 -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 0.00 -0.00 0.00 0.00 0.01 0.03 -0.03 -0.02 -0.05 0.03 -0.00 -0.03 0.00 -0.00 -0.01 0.05 0.03 0.03 -0.04 0.01 0.02 -0.05 -0.03 0.01 0.03 -0.03 0.01 -0.03 -0.02 0.02 0.02 -0.02 0.02 0.05 0.04 0.03 -0.04 0.02 0.02 -0.02 -0.02 -0.03 0.02 -0.00 -0.02 0.02 0.01 0.01 -0.02 0.00 0.01 0.01 0.06 0.04 0.25 0.15 -0.10 -0.14 0.15 -0.07 -0.28 -0.20 -0.13 0.24 -0.10 -0.07 -0.22 -0.15 -0.09 0.18 -0.08 -0.04 0.41 0.26 -0.24 -0.24 0.27 -0.17 -0.05 -0.05 0.02 0.05 0.02 -0.11 -0.07 -0.02 0.02 0.04 -0.02 0.02 -0.01 0.05 -0.07 0.03 -0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.10 -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 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.53 -0.40 0.12 0.22 0.16 0.12 -0.28 0.60 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.36 -0.03 -0.56 0.16 -0.24 0.02 -0.16 -0.26 0.59 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.00 -0.03 0.04 -0.02 0.11 -0.03 -0.13 -0.09 -0.00 0.23 -0.13 -0.01 -0.00 -0.00 -0.01 -0.03 -0.02 -0.01 0.06 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 0.05 0.04 0.03 -0.04 -0.05 0.07 -0.05 0.04 0.03 0.03 -0.06 0.00 0.05 0.02 0.02 0.01 -0.05 0.03 -0.01 -0.02 -0.02 -0.04 0.05 0.01 -0.05 -0.25 0.28 0.03 0.10 0.03 -0.09 -0.09 0.15 -0.16 0.09 0.07 0.10 -0.47 0.08 0.22 0.08 0.06 -0.02 -0.06 0.08 -0.06 0.14 0.10 -0.05 -0.09 0.03 0.03 0.09 0.09 -0.05 -0.09 -0.04 0.21 0.12 0.04 -0.05 -0.13 0.08 -0.08 0.02 -0.20 0.25 -0.10 0.14 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.03 -0.01 0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.01 -0.00 0.03 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.04 -0.03 -0.02 -0.06 0.02 0.02 0.05 0.04 0.06 0.09 -0.01 -0.05 0.05 -0.01 -0.00 0.02 0.01 -0.00 0.03 -0.03 0.01 0.11 0.08 0.05 0.18 -0.06 -0.05 0.08 0.06 0.07 0.14 -0.04 -0.06 -0.08 -0.05 0.05 -0.07 0.08 -0.06 -0.17 -0.17 0.08 0.18 0.08 -0.40 -0.23 -0.08 0.07 -0.24 0.15 -0.14 0.03 -0.35 0.44 -0.18 0.24 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.04 -0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.07 0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.03 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.02 0.01 -0.01 -0.00 0.02 -0.02 0.05 0.04 0.02 -0.03 0.00 0.02 -0.06 -0.05 -0.07 0.07 -0.02 -0.03 0.15 -0.07 -0.01 -0.02 -0.00 -0.00 0.08 -0.11 0.07 -0.09 -0.07 -0.03 0.29 -0.08 -0.11 -0.15 -0.11 -0.10 0.06 -0.03 -0.01 0.05 0.03 -0.03 -0.05 0.09 -0.07 0.20 0.20 -0.10 -0.21 -0.09 0.49 0.27 0.09 -0.09 -0.17 0.11 -0.10 0.03 -0.24 0.30 -0.13 0.17 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 0.01 -0.02 0.02 -0.05 -0.04 0.00 0.12 0.09 0.04 0.03 -0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 -0.02 -0.01 0.03 -0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.00 -0.00 -0.05 -0.00 -0.01 0.01 -0.03 -0.02 0.03 -0.04 0.03 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.32 -0.10 -0.02 -0.26 -0.16 0.21 -0.15 0.22 -0.14 -0.34 -0.26 -0.28 -0.20 0.04 0.11 0.14 0.10 0.12 0.33 -0.11 -0.12 0.13 0.07 -0.15 0.10 -0.14 0.11 0.05 0.04 -0.02 -0.03 -0.01 0.04 0.05 0.03 -0.01 -0.04 0.02 -0.02 -0.00 -0.08 0.11 -0.02 0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.03 0.01 0.06 0.01 0.01 -0.07 -0.06 -0.04 -0.08 0.03 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.04 0.05 -0.04 0.00 0.00 0.03 -0.03 0.00 0.03 0.03 0.02 -0.01 0.06 -0.04 0.02 0.00 0.00 0.03 0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.04 0.03 -0.01 0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.35 0.00 0.01 0.05 0.02 -0.04 -0.24 0.30 -0.22 0.14 0.11 0.13 -0.13 0.03 0.06 0.01 0.01 -0.02 0.54 -0.20 -0.16 0.03 0.02 0.01 0.25 -0.30 0.21 0.00 0.01 -0.01 -0.01 -0.00 0.03 0.01 0.00 -0.00 0.04 -0.02 0.01 -0.02 0.00 0.01 0.03 -0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.01 -0.01 0.01 -0.01 0.04 0.03 -0.00 -0.07 -0.06 -0.01 -0.03 0.00 0.01 -0.00 -0.00 -0.01 -0.06 -0.04 0.05 0.00 -0.00 0.01 -0.02 -0.01 -0.03 0.01 0.01 -0.02 0.07 0.05 -0.01 -0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.01 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.00 -0.00 0.01 0.25 0.02 -0.01 -0.32 -0.20 0.23 0.07 -0.11 0.06 -0.10 -0.08 -0.08 0.13 -0.03 -0.07 0.48 0.35 0.24 -0.15 0.05 0.05 0.33 0.20 -0.22 -0.03 0.05 -0.04 0.02 0.02 -0.00 -0.00 -0.00 -0.04 0.03 0.01 -0.00 0.01 -0.00 0.01 0.00 0.02 -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.04 -0.02 0.05 -0.04 0.02 0.17 -0.06 -0.00 -0.08 -0.01 0.08 -0.03 0.13 -0.12 -0.02 0.01 -0.01 0.04 0.02 -0.01 0.03 -0.05 0.03 -0.00 -0.01 -0.05 -0.05 -0.02 0.06 -0.03 -0.03 -0.05 -0.06 -0.01 0.06 0.01 0.01 -0.00 0.02 -0.02 0.01 -0.09 -0.05 0.05 -0.06 0.09 -0.07 -0.03 -0.02 0.02 -0.01 0.02 -0.02 -0.52 0.26 0.11 0.24 0.20 -0.18 0.27 -0.35 0.25 0.11 0.11 0.03 0.09 -0.05 0.02 0.09 0.06 0.02 0.15 -0.07 -0.02 0.05 0.03 -0.03 0.03 -0.04 0.03 0.07 0.05 -0.03 -0.01 -0.01 -0.00 0.07 0.04 -0.02 0.05 -0.04 0.02 -0.01 -0.02 0.04 0.05 -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.15 -0.10 0.04 0.01 -0.01 0.01 0.08 -0.04 0.01 -0.01 0.01 -0.03 -0.01 0.07 -0.07 -0.01 0.00 -0.01 -0.10 -0.07 -0.02 0.01 -0.02 0.02 -0.02 -0.01 0.06 -0.03 -0.01 0.03 0.09 0.07 0.05 -0.03 -0.01 0.03 0.03 0.02 0.00 0.02 -0.02 0.01 0.21 0.14 -0.08 -0.01 0.03 -0.03 0.07 0.04 -0.05 0.00 0.01 -0.01 -0.40 0.14 0.07 -0.26 -0.14 0.07 0.12 -0.18 0.13 -0.45 -0.31 -0.20 -0.01 -0.01 0.03 0.00 -0.00 -0.01 0.09 -0.04 -0.01 -0.03 -0.01 0.06 0.01 -0.01 0.01 -0.19 -0.14 0.07 0.06 0.04 -0.06 -0.21 -0.12 0.07 0.01 -0.01 -0.00 -0.00 -0.03 0.04 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.15 0.12 -0.04 0.12 -0.03 -0.01 -0.05 -0.01 0.05 -0.04 0.05 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.11 0.04 0.03 -0.01 -0.01 -0.02 -0.02 0.04 -0.04 -0.00 -0.00 -0.02 0.10 -0.05 -0.02 0.01 0.01 -0.00 0.05 -0.03 0.00 -0.01 -0.01 0.02 0.20 -0.16 0.06 -0.00 0.00 0.01 0.06 -0.07 0.05 -0.43 0.19 0.06 0.11 0.07 -0.09 -0.16 0.10 0.00 -0.01 0.02 -0.01 -0.53 0.21 0.15 0.06 0.04 0.01 0.06 -0.04 0.01 0.04 0.02 -0.02 0.00 0.04 -0.05 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.00 0.00 0.00 -0.20 0.17 -0.09 0.04 -0.09 0.08 -0.19 0.18 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 0.00 0.02 -0.01 0.00 0.06 0.11 -0.03 -0.07 -0.03 0.21 -0.03 -0.04 0.06 -0.01 -0.03 0.05 0.02 0.00 -0.08 -0.01 0.03 -0.03 -0.06 -0.04 -0.05 0.03 -0.00 -0.01 -0.02 -0.02 -0.07 0.03 -0.00 -0.02 0.08 0.05 -0.06 -0.02 0.03 -0.03 0.05 0.04 0.09 -0.04 -0.01 0.04 0.03 0.02 -0.00 -0.01 0.01 -0.00 -0.05 -0.70 -0.30 0.21 0.12 -0.23 -0.00 0.02 -0.03 -0.18 -0.14 -0.13 0.08 -0.04 -0.05 0.16 0.11 0.04 -0.03 0.02 0.00 -0.07 -0.04 0.06 0.03 -0.03 0.02 -0.07 -0.06 0.03 0.05 0.02 -0.10 -0.08 -0.04 0.03 0.03 -0.02 0.02 -0.01 0.03 -0.03 0.03 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.04 -0.02 0.05 -0.03 0.06 -0.05 0.05 0.04 0.03 0.08 -0.02 -0.03 0.00 0.00 0.02 0.02 0.01 -0.03 -0.01 -0.01 0.02 -0.01 0.02 -0.03 -0.03 -0.03 -0.13 -0.09 -0.05 0.14 -0.02 -0.02 -0.00 -0.03 0.02 0.00 -0.07 -0.01 -0.00 0.24 0.16 -0.15 0.25 -0.29 0.19 -0.21 -0.15 -0.13 -0.34 0.11 0.12 0.18 0.13 0.13 0.30 -0.08 -0.13 -0.18 -0.11 0.14 -0.16 0.23 -0.17 0.06 0.06 -0.02 -0.03 -0.02 0.03 0.08 0.03 -0.02 0.09 -0.05 0.04 -0.03 0.04 -0.03 0.07 -0.08 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.04 0.02 -0.05 -0.01 0.04 -0.03 -0.05 -0.04 -0.04 0.05 -0.02 -0.02 0.00 0.00 -0.02 0.01 0.01 -0.02 0.00 -0.00 -0.02 -0.00 0.01 -0.02 0.03 0.03 0.14 -0.07 -0.03 0.09 0.02 0.02 0.00 -0.02 0.01 0.00 0.01 0.14 0.05 -0.35 -0.21 0.22 0.19 -0.22 0.14 0.28 0.21 0.17 -0.24 0.08 0.09 -0.24 -0.18 -0.17 0.22 -0.06 -0.09 0.24 0.14 -0.19 -0.12 0.16 -0.13 -0.06 -0.07 0.02 0.03 0.02 -0.02 -0.09 -0.03 0.02 0.06 -0.03 0.03 -0.02 0.02 -0.02 0.05 -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 0.02 -0.02 0.01 0.05 -0.05 -0.03 -0.00 0.00 0.01 -0.05 -0.06 0.13 -0.01 0.01 -0.03 0.00 0.00 -0.00 -0.02 0.04 -0.03 -0.00 -0.00 0.00 0.06 -0.03 -0.01 -0.00 -0.00 -0.00 0.10 -0.03 -0.04 0.01 0.00 -0.00 -0.07 0.09 -0.07 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.39 0.60 0.19 0.01 0.00 -0.01 -0.09 0.14 -0.10 -0.03 -0.01 -0.01 0.29 -0.10 -0.08 0.02 0.01 0.01 -0.32 0.10 0.10 -0.01 -0.01 0.01 0.17 -0.23 0.17 -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 0.04 -0.05 0.02 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.06 -0.06 -0.02 0.00 0.00 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.04 0.03 -0.02 0.01 -0.01 0.00 -0.05 -0.03 0.01 -0.01 0.01 -0.00 -0.07 -0.05 -0.04 -0.03 0.01 0.01 0.09 0.05 -0.05 0.02 -0.02 0.01 0.02 0.02 0.02 0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.56 0.59 0.20 0.04 0.02 -0.02 0.01 -0.00 0.00 -0.15 -0.11 -0.05 -0.06 0.04 0.02 0.22 0.16 0.14 0.09 -0.03 -0.04 -0.20 -0.12 0.17 -0.04 0.06 -0.05 -0.01 0.00 0.01 0.01 0.01 -0.04 -0.00 -0.01 0.02 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 0.01 0.00 -0.02 0.00 0.02 -0.03 0.03 -0.01 -0.05 0.01 0.01 0.07 -0.06 -0.05 0.11 -0.00 0.00 -0.01 -0.07 -0.05 -0.01 0.13 -0.07 -0.00 0.06 0.04 -0.02 -0.10 0.09 -0.04 0.06 0.04 -0.02 -0.10 0.08 -0.03 -0.07 -0.05 -0.00 0.13 -0.08 0.00 -0.01 0.00 0.06 -0.03 -0.05 0.09 0.01 0.01 0.00 -0.02 0.01 0.00 -0.11 0.27 0.05 0.18 0.09 -0.18 -0.16 0.31 -0.28 -0.09 -0.07 -0.13 0.27 -0.01 -0.19 -0.09 -0.08 -0.12 0.27 -0.02 -0.17 0.11 0.06 -0.15 -0.10 0.23 -0.24 -0.04 -0.05 -0.00 -0.01 0.00 0.06 -0.06 -0.02 -0.01 0.12 -0.02 0.02 -0.03 -0.05 0.10 0.08 -0.09 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.03 -0.00 -0.01 0.01 -0.06 -0.03 -0.02 0.02 0.02 0.13 0.04 0.02 -0.06 0.00 0.00 -0.01 -0.11 -0.07 -0.01 -0.06 0.04 0.00 0.10 0.07 -0.03 0.05 -0.04 0.02 0.10 0.06 -0.03 0.05 -0.04 0.02 -0.11 -0.08 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.10 0.02 0.03 -0.05 0.02 0.01 0.00 0.01 -0.01 0.00 0.46 0.18 0.05 0.27 0.15 -0.29 0.08 -0.15 0.14 -0.17 -0.15 -0.23 -0.15 0.02 0.10 -0.15 -0.12 -0.20 -0.11 0.00 0.08 0.15 0.08 -0.23 0.04 -0.11 0.12 -0.07 -0.10 -0.01 -0.01 0.00 0.11 -0.11 -0.03 -0.02 -0.07 0.03 -0.02 0.02 0.04 -0.07 -0.05 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.02 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.03 0.02 -0.06 0.01 -0.05 0.05 -0.04 -0.01 -0.00 0.03 0.02 -0.00 0.04 -0.03 0.01 0.05 0.04 0.03 0.06 -0.02 -0.02 0.09 0.07 0.06 0.12 -0.03 -0.05 0.03 0.02 -0.02 0.03 -0.03 0.02 -0.29 -0.01 0.26 -0.09 -0.02 0.37 -0.15 -0.23 0.28 -0.07 0.36 -0.17 0.05 0.21 -0.32 -0.18 0.16 -0.32 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.03 0.02 -0.06 -0.01 0.04 -0.05 0.00 -0.02 -0.00 0.04 0.03 -0.01 -0.04 0.03 -0.01 0.05 0.03 0.02 -0.06 0.02 0.02 0.09 0.07 0.06 -0.11 0.03 0.04 0.03 0.02 -0.02 -0.02 0.03 -0.01 -0.31 -0.02 0.26 -0.09 -0.02 0.39 -0.16 -0.24 0.28 0.07 -0.35 0.17 -0.05 -0.21 0.32 0.18 -0.16 0.31 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.16 -0.14 0.02 0.18 -0.26 0.03 0.20 0.09 -0.01 0.39 -0.20 0.08 0.27 0.46 0.35 -0.33 0.29 -0.03 -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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.04 0.00 -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 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.33 0.29 -0.04 -0.35 0.53 -0.05 -0.40 -0.19 0.03 0.20 -0.10 0.04 0.13 0.23 0.18 -0.16 0.14 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.03 0.01 0.01 0.03 0.01 0.00 0.02 0.01 -0.02 0.01 -0.02 0.01 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.03 -0.02 -0.02 -0.03 0.00 0.01 0.03 0.02 -0.03 0.02 -0.03 0.02 0.03 0.40 0.31 0.07 0.01 -0.32 0.35 -0.08 0.36 0.33 0.17 -0.08 -0.04 -0.14 0.20 0.16 -0.15 -0.32 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.02 0.02 0.02 -0.04 0.01 0.02 0.00 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.02 0.02 0.02 -0.04 0.01 0.02 -0.02 -0.01 0.02 0.02 -0.03 0.02 -0.02 -0.31 -0.24 -0.05 -0.01 0.24 -0.27 0.06 -0.28 0.44 0.23 -0.11 -0.06 -0.18 0.26 0.20 -0.20 -0.43 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 0.02 -0.01 -0.03 0.00 -0.00 0.08 0.05 0.00 0.09 -0.06 0.00 -0.00 0.00 0.00 -0.04 -0.02 0.05 -0.03 0.06 -0.06 -0.05 -0.04 -0.06 -0.09 0.01 0.06 -0.05 -0.04 -0.05 -0.08 0.01 0.05 -0.04 -0.02 0.07 -0.02 0.07 -0.08 0.09 0.06 -0.03 0.10 -0.08 0.03 -0.01 -0.00 0.01 -0.00 0.01 -0.02 -0.03 0.00 -0.00 0.20 0.13 -0.11 0.21 -0.23 0.14 0.23 0.16 0.11 0.32 -0.13 -0.09 0.21 0.15 0.11 0.32 -0.12 -0.09 0.20 0.13 -0.10 0.20 -0.21 0.12 0.08 -0.04 -0.10 0.01 0.00 -0.07 0.01 0.07 -0.11 -0.02 -0.14 0.07 -0.02 -0.04 0.08 0.04 -0.03 0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.01 0.02 -0.02 0.01 -0.01 -0.02 0.00 0.09 0.06 0.01 -0.08 0.05 -0.00 0.00 -0.00 0.00 -0.05 -0.03 0.07 0.02 -0.05 0.05 -0.06 -0.05 -0.08 0.08 -0.01 -0.05 -0.06 -0.05 -0.06 0.07 -0.01 -0.04 -0.06 -0.03 0.09 0.02 -0.06 0.06 0.11 0.07 -0.03 -0.08 0.07 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 0.00 0.27 0.16 -0.15 -0.17 0.19 -0.11 0.27 0.20 0.13 -0.27 0.11 0.07 0.26 0.19 0.13 -0.26 0.10 0.08 0.25 0.16 -0.13 -0.17 0.17 -0.10 0.09 -0.03 -0.11 0.01 0.00 -0.09 0.02 0.08 -0.12 0.01 0.11 -0.05 0.01 0.04 -0.06 -0.03 0.03 -0.11 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.00 0.02 0.02 0.01 0.00 0.00 -0.02 -0.23 -0.09 -0.09 0.19 0.00 -0.00 -0.00 -0.04 -0.01 0.14 0.02 0.08 -0.12 0.09 0.07 0.14 0.14 -0.00 -0.11 -0.09 -0.07 -0.16 -0.15 -0.01 0.13 0.01 -0.01 -0.13 -0.04 -0.06 0.11 0.03 0.05 0.26 0.13 0.08 -0.21 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.30 -0.02 -0.00 0.19 0.13 -0.01 0.18 -0.12 0.02 -0.19 -0.13 -0.04 -0.22 0.11 0.02 0.24 0.17 0.02 0.25 -0.14 -0.00 -0.10 -0.07 -0.07 -0.12 0.04 0.05 0.02 -0.00 -0.01 0.03 0.01 -0.07 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 0.02 0.00 -0.02 -0.01 -0.00 0.04 0.00 -0.01 -0.23 0.10 0.09 -0.20 0.00 0.00 0.01 -0.05 -0.02 0.15 -0.02 -0.09 0.12 0.08 0.07 0.13 -0.15 0.00 0.11 -0.08 -0.07 -0.17 0.15 0.01 -0.13 0.02 -0.00 -0.14 0.04 0.06 -0.11 0.03 0.05 0.26 -0.13 -0.09 0.22 0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.19 -0.02 0.21 0.14 -0.02 -0.19 0.13 -0.01 -0.19 -0.13 -0.03 0.24 -0.12 -0.03 0.24 0.17 0.02 -0.26 0.15 0.00 -0.11 -0.08 -0.06 0.13 -0.04 -0.05 0.01 0.00 -0.00 0.03 0.01 -0.07 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.05 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.08 -0.05 0.03 -0.11 0.12 -0.07 0.00 -0.00 -0.00 0.12 0.07 -0.06 0.17 -0.19 0.11 0.12 0.08 0.02 0.21 -0.12 -0.01 -0.10 -0.07 -0.01 -0.18 0.11 -0.00 -0.13 -0.08 0.06 -0.18 0.18 -0.10 0.08 0.05 -0.03 0.11 -0.11 0.06 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.08 -0.03 -0.01 -0.15 -0.09 0.12 -0.19 0.27 -0.21 -0.11 -0.08 -0.13 -0.25 0.03 0.17 0.09 0.07 0.11 0.21 -0.01 -0.14 0.12 0.07 -0.13 0.12 -0.22 0.20 0.04 -0.00 -0.03 0.00 -0.00 -0.03 0.01 0.03 -0.04 0.00 -0.08 0.03 -0.02 -0.02 0.04 0.04 -0.02 0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.15 0.09 -0.06 -0.08 0.07 -0.03 0.00 -0.01 -0.00 -0.21 -0.13 0.11 0.10 -0.11 0.06 -0.20 -0.14 -0.04 0.13 -0.07 -0.01 0.18 0.12 0.02 -0.11 0.06 0.00 0.22 0.14 -0.09 -0.11 0.10 -0.05 -0.13 -0.09 0.05 0.07 -0.06 0.03 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.04 -0.00 0.27 0.16 -0.22 -0.11 0.16 -0.12 0.18 0.14 0.21 -0.16 0.02 0.10 -0.14 -0.12 -0.18 0.12 -0.01 -0.08 -0.19 -0.11 0.22 0.07 -0.12 0.11 -0.06 0.01 0.05 -0.00 0.00 0.05 -0.02 -0.05 0.06 0.00 -0.04 0.02 -0.01 -0.01 0.02 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -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 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.41 -0.36 0.40 -0.23 -0.16 -0.08 -0.21 0.55 0.30 -0.00 -0.04 -0.07 -0.03 0.01 0.01 0.05 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 0.00 0.00 -0.00 -0.01 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 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 -0.04 0.05 -0.03 -0.02 -0.01 -0.02 0.06 0.03 0.01 0.32 0.58 0.26 -0.11 -0.05 -0.47 -0.49 -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 0.05 -0.08 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.43 0.35 -0.42 0.01 -0.02 0.00 -0.21 0.59 0.33 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.31 0.94 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 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 0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.07 -0.05 0.00 -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 -0.00 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 0.01 -0.02 0.33 0.62 -0.01 -0.02 -0.01 0.50 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 -0.07 -0.05 -0.04 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 0.11 -0.11 0.10 0.74 0.52 0.25 -0.07 0.16 0.08 -0.00 -0.02 -0.03 0.18 -0.08 -0.03 0.03 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.08 0.03 0.03 -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 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.16 -0.11 -0.05 0.02 -0.03 -0.02 -0.01 -0.09 -0.16 0.85 -0.37 -0.16 0.12 0.14 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 0.03 0.02 -0.07 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 -0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.40 -0.19 0.86 -0.00 0.02 -0.02 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.10 -0.09 -0.21 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.59 0.71 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.01 0.26 0.03 -0.24 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.03 -0.07 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 0.06 0.07 0.01 -0.06 -0.10 -0.05 0.22 -0.00 0.02 -0.03 0.03 0.01 -0.06 0.01 -0.05 0.06 0.39 0.34 0.79 0.07 0.01 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.00 0.01 -0.04 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 0.04 0.42 0.06 -0.38 0.02 0.01 -0.04 -0.02 0.16 -0.19 0.02 0.01 -0.04 0.03 -0.29 0.36 -0.06 -0.06 -0.13 0.44 0.04 -0.41 -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 -0.01 -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 0.03 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.00 -0.00 -0.05 -0.00 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.04 -0.35 -0.05 0.33 -0.00 -0.00 0.00 -0.02 0.16 -0.19 -0.02 -0.01 0.05 -0.03 0.28 -0.34 0.00 0.00 0.01 0.52 0.05 -0.47 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 0.01 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 0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.07 -0.00 0.00 -0.01 -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 -0.17 -0.16 -0.38 0.04 0.01 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.36 -0.16 0.79 0.01 -0.05 0.06 0.04 0.03 0.07 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.06 -0.47 -0.07 0.43 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.01 -0.05 0.06 -0.48 0.58 -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 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.34 0.31 0.76 -0.06 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.19 -0.08 0.40 0.00 -0.03 0.03 -0.01 -0.01 -0.02 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 344.01376 0.99999 -0.00393 -0.00255 0.00387 0.99972 -0.02316 0.00264 0.02315 0.99973 asymmetric 1 0.01329 0.00791 0.00578 0.27682 0.16490 0.12037 717998.9 31.91 47.31 62.79 70.29 90.27 133.04 140.62 155.97 227.90 243.41 265.19 278.65 299.97 314.00 369.80 378.77 388.64 423.92 437.69 460.32 502.66 515.27 576.74 613.06 614.76 666.32 688.93 762.72 770.73 811.51 842.24 892.95 935.39 958.78 1018.08 1043.64 1057.83 1100.65 1156.12 1165.90 1178.15 1182.87 1204.38 1220.43 1239.88 1304.54 1365.76 1382.52 1400.85 1403.34 1440.86 1480.61 1481.25 1523.76 1525.81 1648.52 1657.10 1685.02 1685.23 1721.70 1733.06 1734.52 1739.81 1753.31 1754.52 1832.82 1844.99 1847.86 1898.97 1925.73 1931.32 1967.67 1993.73 2092.69 2098.15 2125.90 2126.13 2153.21 2153.23 2166.22 2166.63 2220.19 2225.23 2324.01 2325.62 2376.52 2381.05 4313.50 4314.51 4398.38 4399.48 4399.80 4504.46 4504.60 4544.64 4560.64 4593.22 4594.01 4595.81 4601.23 4617.66 4628.47 0.273471 0.293731 0.294675 0.222454 -2149.791258 -2149.770999 -2149.770054 -2149.842276 184.319 75.773 152.002 0.000 0.000 0.000 0.889 2.981 43.401 0.889 2.981 35.324 182.541 69.811 73.277 1 0.593 1.985 6.429 2 0.594 1.983 5.647 3 0.595 1.980 5.087 4 0.595 1.978 4.863 5 0.597 1.972 4.369 6 0.602 1.955 3.607 7 0.603 1.951 3.499 8 0.606 1.942 3.297 9 0.621 1.893 2.569 10 0.625 1.880 2.445 11 0.631 1.861 2.284 12 0.635 1.849 2.192 13 0.642 1.828 2.057 14 0.646 1.813 1.974 15 0.667 1.751 1.682 16 0.670 1.740 1.640 17 0.674 1.728 1.595 18 0.689 1.684 1.447 19 0.695 1.666 1.394 20 0.706 1.635 1.310 21 0.727 1.577 1.169 22 0.733 1.559 1.130 23 0.767 1.468 0.960 24 0.788 1.413 0.871 25 0.789 1.411 0.868 26 0.821 1.332 0.757 27 0.835 1.297 0.713 28 0.885 1.183 0.587 29 0.891 1.171 0.575 30 0.920 1.109 0.516 31 0.942 1.063 0.475 32 0.981 0.988 0.416 0.292734e+24 23.466474 54.033553 0.996907e+08 7.998655 18.417583 0.100000e+01 0.000000 0.000000 0.250794e+09 8.399318 19.340144 0.117085e+08 7.068502 16.275827 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5467 -3.4046 1.5712 3.7893 -133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472 4.9870 -7.0475 2.0604 -1.3356 -3.2903 -11.1472 -36.7817 -33.0193 1.1059 18.3071 -61.9934 62.5297 -0.5448 -2.2963 24.8313 -7.1744 -6659.2936 -3692.6161 -1015.0549 35.5343 -95.6326 -87.1448 -78.8759 8.4784 1.9827 -1545.6476 -1296.6984 -797.7597 -199.7199 17.3920 16.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2150.0647294 7.482E-9 3.349E-6 0.2734714 0.2937308 -2149.7709986 -2149.7700545 -2149.8422757 3.7280313,-6.1174675,2.3894361,0.594348,1.8551079,-8.0696569 C01 [X(C16H15Cl3O2)] -0.104153 1.3207348 -0.6836377 -0.7350488 -0.2966955 0.0968025 -0.3209625 -0.3405906 0.0488847 0.0785455 0.023857 -0.1309956 -0.1748441 0.0059675 0.1134483 -0.0116672 -0.1947606 0.0387521 0.1001864 0.0414673 -0.6607571 -0.4957335 0.2834014 -0.1709899 0.3131659 -0.4279607 0.1539045 -0.1936407 0.135253 -0.231151 -1.4975109 0.8023551 -0.362204 0.9209865 -0.8772722 0.2460399 -0.3764293 0.2278673 -0.5591066 -1.5952664 -0.7997308 0.2884608 -0.8656982 -0.8585878 0.287631 0.3156003 0.2922929 -0.4960449 0.2191246 0.0472762 -0.0340887 -0.0249928 0.3436679 0.0683018 0.0274016 0.0212609 -0.0463726 0.0526534 -0.1246058 -0.0467518 -0.0807592 -0.1478139 0.0269414 0.0165375 -0.0842462 -0.1692435 -0.1301904 0.0850254 0.0341187 0.1550301 -0.2184826 0.065861 -0.0525523 0.0122295 -0.1463716 1.2631675 -0.0054337 -0.0285281 -0.0008203 0.8250263 -0.2800167 -0.0498968 -0.19935 1.0228493 -0.0112728 -0.0490636 0.108112 -0.1123482 -0.0233052 -0.0608959 0.0590456 0.014208 0.0469417 0.0516934 0.1139435 -0.0604831 0.0810029 0.0386002 -0.0839232 0.0176033 -0.1089752 0.0207547 0.0161164 -0.1229691 -0.0152299 -0.08855 -0.0376579 0.047894 -0.0518758 0.0660378 0.1148978 0.1703106 0.0970639 0.0820491 0.0512882 -0.0070934 -0.0835279 0.1338907 -0.064338 0.0460395 -0.3017274 0.0813432 -0.0526276 0.1630185 -0.2416857 0.0652438 0.2636547 -0.1597036 0.0155876 -0.4106244 -0.1969775 0.0864044 0.0036567 -0.1428008 -0.0455134 -0.2101134 -0.1694594 -0.0278276 -0.2700866 0.1013879 -0.0436447 0.0677592 -0.1875477 0.049792 -0.250184 0.1940998 0.0012459 -0.2372078 -0.0899305 0.0877706 -0.258819 -0.2467615 -0.0269174 0.3061124 0.0963714 -0.0460672 1.2575743 -0.8035716 0.2269899 -0.926143 0.7224158 -0.1811622 0.0157358 -0.0417405 0.0829061 1.4896993 0.8143005 -0.2348666 0.7395942 0.5189995 -0.124993 -0.0923171 -0.0379977 0.1085539 0.5659928 -0.1355888 0.1907717 -0.1161318 0.3878386 -0.1080475 0.5426454 -0.3356239 0.6299217 0.4007618 0.0976014 -0.1039555 0.328426 0.6059802 -0.2029272 -0.4479148 -0.3577401 0.5592238 0.0226328 -0.0090109 -0.0000315 -0.0105149 -0.0105538 -0.0333463 0.00563 0.0520658 -0.0468487 0.0902389 0.0010592 0.0293171 0.0144934 0.104181 -0.0304946 0.0631041 -0.0503909 0.0054223 0.0445395 -0.011576 -0.0711929 0.0247995 0.0961715 0.0164316 -0.1096123 0.0217402 0.0299064 0.0649417 0.0410154 -0.0828862 0.0368858 0.0829126 0.0452248 -0.0734599 0.0301601 -0.0352599 0.0723053 -0.0335325 0.03962 -0.0237302 0.0372309 0.0954606 0.0357454 0.0887813 0.0108419 0.066266 0.0432992 -0.0477589 0.0483325 0.1045947 0.0140687 -0.0855658 0.0388136 -0.0357762 0.0730924 -0.0312593 -0.0020537 -0.0492448 0.054872 0.0860081 0.0407337 0.1031628 0.005999 0.0641559 0.0624902 0.0417495 0.0656069 0.0854385 -0.0490184 0.0481497 -0.051759 -0.0005561 -0.0036775 -0.0204047 -0.0771945 -0.0176532 0.117832 0.0291142 -0.0819184 0.0302227 0.0346261 -0.0415795 -0.0896127 0.0993173 -0.0404075 0.0144275 0.0455274 -0.0577568 0.1148987 -0.0698272 -0.0609729 0.1147909 -0.015487 0.1274189 -0.0005841 0.0070292 0.0313503 -0.0303384 0.0567882 0.0221334 -0.0195648 -0.0290814 -0.1069302 -0.0823065 -0.0908707 -0.1288506 0.0263482 -0.0360048 0.0771929 -0.0009152 -0.0367229 -0.021207 -0.0429929 -0.0962396 0.1037254 0.0113379 -0.1251915 -0.1151122 -0.1052355 0.0082546 -0.0784652 0.0428457 0.0225615 -0.0372516 0.0003539 0.0666233 -0.0037376 0.153358 -0.0174077 0.01358 -0.0942769 0.0372218 0.0939417 0.0488329 0.0042729 291.9338485|-5.9261837|219.2799979|8.950456|-17.2193938|204.9264907 -0.000000791 -0.000002814 0.000001294 -0.000000004 -0.000001598 0.000008781 0.000003664 -0.000006584 0.000001955 0.000001078 -0.000001737 -0.000001043 0.000002222 -0.000000633 -0.000002127 0.000004653 0.000018107 -0.000004132 -0.000001368 -0.000007318 0.000009700 -0.000002656 -0.000005367 0.000005450 -0.000003526 0.000002258 -0.000011661 -0.000007210 0.000004787 -0.000005131 0.000001617 -0.000000412 -0.000000689 0.000004494 -0.000001413 -0.000003347 0.000001674 -0.000003113 -0.000001128 0.000004835 -0.000003428 -0.000001159 -0.000000206 -0.000000901 -0.000000305 -0.000003283 0.000002791 -0.000003301 -0.000000664 0.000000457 -0.000001470 -0.000000375 0.000003913 0.000004714 -0.000001689 -0.000000679 -0.000000029 0.000000381 0.000000581 -0.000000626 -0.000000654 -0.000001058 0.000000732 -0.000002354 -0.000001040 0.000002861 0.000001578 0.000001130 0.000001609 -0.000001680 0.000000271 0.000000820 -0.000000193 0.000000182 -0.000000146 -0.000001174 0.000002952 0.000000220 -0.000001260 0.000000021 0.000000497 0.000000850 0.000000153 0.000000179 0.000000296 0.000000528 -0.000000218 0.000000189 0.000000826 -0.000000181 -0.000000239 -0.000000400 0.000000249 0.000000620 0.000000248 -0.000000541 0.000000066 0.000001125 0.000000294 0.000000337 -0.000000272 0.000000011 -0.000000061 -0.000000669 -0.000001180 0.000000833 -0.000000896 -0.000000950 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6572,-2.8734,.175;.2887,-1.9632,-1.8316;1.2133,-3.1485,.6663;-4.5507,2.7586,.1874;4.9274,2.0635,.2036;-.0385,-.6942,.6702;-1.2656,.1812,.4387;1.2761,.0572,.4933;-.0543,-2.0737,-.06;-1.8253,.465,-.8057;1.5141,.8975,-.5925;-1.8457,.7843,1.564;2.2838,-.0681,1.459;-2.9238,1.3172,-.9352;2.7197,1.5834,-.7333;-2.9308,1.6382,1.4546;3.486,.6111,1.3405;-3.4817,1.912,.1979;3.7159,1.4392,.2365;-5.1602,3.0683,-1.0596;5.2242,2.9173,-.8945;-.0887,-.9979,1.7188;-1.4269,.0129,-1.7027;.7494,1.0379,-1.3447;-1.436,.5828,2.5484;2.1255,-.7117,2.3169;-3.3302,1.4998,-1.9207;2.8627,2.2252,-1.5918;-3.3738,2.0996,2.3287;4.2627,.5158,2.0894;-4.4561,3.5651,-1.7368;-5.9792,3.7479,-.8298;-5.5596,2.17,-1.5439;5.2054,2.3696,-1.8434;6.2302,3.2933,-.7152;4.526,3.7605,-.9459; Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6572,-2.8734,.175;.2887,-1.9632,-1.8316;1.2133,-3.1485,.6663;-4.5507,2.7586,.1874;4.9274,2.0635,.2036;-.0385,-.6942,.6702;-1.2656,.1812,.4387;1.2761,.0572,.4933;-.0543,-2.0737,-.06;-1.8253,.465,-.8057;1.5141,.8975,-.5925;-1.8457,.7843,1.564;2.2838,-.0681,1.459;-2.9238,1.3172,-.9352;2.7197,1.5834,-.7333;-2.9308,1.6382,1.4546;3.486,.6111,1.3405;-3.4817,1.912,.1979;3.7159,1.4392,.2365;-5.1602,3.0683,-1.0596;5.2242,2.9173,-.8945;-.0887,-.9979,1.7188;-1.4269,.0129,-1.7027;.7494,1.0379,-1.3447;-1.436,.5828,2.5484;2.1255,-.7117,2.3169;-3.3302,1.4998,-1.9207;2.8627,2.2252,-1.5918;-3.3738,2.0996,2.3287;4.2627,.5158,2.0894;-4.4561,3.5651,-1.7368;-5.9792,3.7479,-.8298;-5.5596,2.17,-1.5439;5.2054,2.3696,-1.8434;6.2302,3.2933,-.7152;4.526,3.7605,-.9459; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Methoxychlor CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 597 A 576 A 576 927 597 89 89 2084.0262156344 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434069110 0.000000 2.939642 0.000000 2.925189 2.915367 0.000000 6.331830 7.056365 8.267228 0.000000 8.229862 6.471041 6.416670 9.503587 0.000000 2.759397 2.824315 2.755095 5.702208 5.699369 0.000000 3.090857 3.488359 4.157325 4.183120 6.476966 1.524995 0.000000 4.158616 3.234595 3.210991 6.429861 4.176243 1.524510 2.545283 0.000000 1.806686 1.807874 1.813683 6.605339 6.480972 1.560936 2.607776 2.572338 0.000000 3.483505 3.379014 4.945430 3.697956 7.012378 2.591317 1.393732 3.387151 3.183960 0.000000 4.986599 3.349776 4.247978 6.391749 3.693736 2.557095 3.050117 1.393479 3.401699 3.374109 0.000000 3.917067 4.861537 5.062612 3.620769 7.025781 2.500134 1.402320 3.379432 3.743617 2.391202 3.993943 0.000000 5.005031 4.289575 3.356138 7.504532 3.620472 2.531298 3.701531 1.401316 3.434650 4.722110 2.394435 4.217878 0.000000 4.516417 4.678149 6.294689 2.446381 7.968427 3.866315 2.434760 4.611714 4.527532 1.396339 4.470929 2.773507 5.896694 0.000000 6.312371 4.437935 5.159431 7.422128 2.445832 3.842584 4.384337 2.432707 4.639311 4.681214 1.394197 5.172913 2.779130 5.653442 0.000000 4.859440 5.842510 6.380271 2.341999 7.968524 3.797501 2.434760 4.595861 4.934268 2.776260 4.949428 1.385169 5.486720 2.411273 6.059571 0.000000 6.320847 5.187745 4.444627 8.398266 2.340813 3.817793 4.855495 2.430700 4.658709 5.730478 2.776134 5.339223 1.385856 6.838424 2.415232 6.499552 0.000000 5.121413 5.775098 6.918831 1.363749 8.410417 4.344024 2.822168 5.115050 5.262989 2.417544 5.158662 2.411246 6.225079 1.396043 6.279497 1.399112 7.179589 0.000000 6.890072 5.253562 5.243613 8.371391 1.363252 4.339979 5.141855 2.815784 5.161700 5.721959 2.414233 5.755216 2.411906 6.743443 1.397740 6.760350 1.399106 7.213167 0.000000 7.007033 7.456708 9.069077 1.422090 10.215912 6.586366 5.074270 7.273519 7.315013 4.238269 7.033997 4.804729 8.461279 2.843069 8.025225 3.651847 9.303518 2.394955 9.116946 0.000000 9.057033 7.004101 7.437583 9.835886 1.422269 6.571711 7.168033 5.068881 7.312246 7.464437 4.235020 7.783115 4.805909 8.303770 2.842109 8.582442 3.651676 8.831524 2.395541 10.386810 0.000000 2.891535 3.698631 2.725398 6.030489 6.068699 1.092849 2.100988 2.116079 2.079120 3.395513 3.391742 2.507487 2.561442 4.521286 4.534706 3.885501 3.938366 4.721558 4.755211 7.069227 7.098237 0.000000 3.450970 2.620095 4.751517 4.568341 6.943801 2.838714 2.154029 3.482923 2.989347 1.080571 3.265712 3.382512 4.875684 2.128619 4.538839 3.856388 5.809988 3.382423 5.678347 4.866876 7.302500 3.810414 0.000000 4.837323 3.075109 4.667520 5.779201 4.572211 2.771486 2.823933 2.148897 3.461014 2.692191 1.081872 3.906301 3.382103 3.706497 2.133949 4.662647 3.857725 4.587510 3.385513 6.255124 4.874320 3.772594 2.432100 0.000000 4.198468 5.351761 4.948079 4.473249 6.941397 2.666682 2.154330 3.443105 3.971139 3.378706 4.320583 1.085158 3.930323 3.858586 5.388938 2.131893 5.068146 3.387658 5.711422 5.750198 7.852457 2.236555 4.289110 4.487688 0.000000 4.854866 4.706459 3.081387 7.819805 4.474158 2.719337 3.977961 2.153621 3.500924 5.171505 3.380514 4.309888 1.084136 6.339437 3.863218 5.641987 2.134052 6.543218 3.388805 8.875238 5.751888 2.311322 5.413103 4.285148 3.796485 0.000000 5.129861 5.009652 6.995862 2.741989 8.545055 4.728800 3.401179 5.396885 5.192629 2.139745 5.059068 3.854660 6.737758 1.081470 6.165883 3.401616 7.608278 2.163637 7.369149 2.559425 8.731549 5.476498 2.425048 4.145805 4.939790 7.253421 0.000000 7.038989 4.922030 6.057780 7.642606 2.740908 4.696495 5.034269 3.400803 5.416280 5.068960 2.140131 5.848454 3.860252 5.894065 1.081368 6.571931 3.404748 6.599428 2.165257 8.084643 2.557707 5.482684 4.827828 2.436598 6.190135 4.944381 6.243919 0.000000 5.684702 6.872325 7.165708 2.530754 8.568938 4.656181 3.420096 5.400134 5.843089 3.859346 5.819812 2.156368 6.120754 3.386450 6.839077 1.083156 7.088665 2.141780 7.421384 3.950979 9.218593 4.556169 4.939325 5.623320 2.470623 6.176180 4.291766 7.367517 0.000000 7.084929 6.108397 4.975034 9.291044 2.528537 4.688088 5.779105 3.417199 5.473707 6.741522 3.859114 6.136785 2.157323 7.838141 3.389440 7.308156 1.083096 8.093298 2.141277 10.257756 3.949091 4.621984 6.855956 4.940571 5.717485 2.475037 8.642934 4.293413 7.802611 0.000000 7.276160 7.285883 9.109811 2.088510 9.698958 6.591679 5.134472 7.080722 7.347329 4.171131 6.638440 5.043985 8.296930 2.836058 7.511726 4.027880 9.015154 2.724940 8.671472 1.095988 9.738439 7.199767 4.668536 5.799735 6.031395 8.834032 2.359430 7.441868 4.455040 9.997727 0.000000 7.970663 8.538601 10.076273 2.013494 11.084206 7.568017 6.045605 8.246938 8.342000 5.294636 8.020698 5.621335 9.385009 3.905758 8.964695 4.354535 10.204954 3.265706 10.023094 1.088814 11.234351 7.982325 5.952818 7.272076 6.486252 9.771198 3.641644 9.004406 4.413825 11.129457 1.782108 0.000000 6.604448 7.167195 8.890610 2.088477 10.632136 6.602143 5.130750 7.439149 7.107682 4.170927 7.249971 5.037049 8.691685 2.836359 8.339559 4.022915 9.621504 2.723650 9.473054 1.095913 10.829164 7.114207 4.664484 6.412823 6.022459 9.070292 2.358282 8.422656 4.447460 10.602545 1.789211 1.782112 0.000000 8.869004 6.553494 7.258494 9.972889 2.088387 6.573011 7.202173 5.123213 7.112547 7.357745 4.166258 7.990123 5.038238 8.247288 2.833596 8.809688 4.023181 8.935449 2.722188 10.418701 1.095851 7.215098 7.040060 4.677473 8.160226 6.024007 8.580183 2.360614 9.543723 4.448894 9.735809 11.314769 10.771078 0.000000 10.051440 8.011176 8.280980 10.831832 2.013425 7.557516 8.197740 6.039507 8.290261 8.538095 5.291125 8.758391 5.621327 9.367476 3.904775 9.558831 4.353191 9.851988 3.265692 11.397818 1.088807 8.016672 8.388544 5.960067 8.761728 6.487042 9.801556 3.639921 10.145257 4.410386 10.738444 12.218408 11.872148 1.782179 0.000000 9.137688 7.176396 7.829930 9.201936 2.088617 6.579610 6.947743 5.133003 7.470068 7.156814 4.170505 7.466997 5.046649 7.840306 2.836803 8.116094 4.028378 8.297492 2.728092 9.711602 1.095912 7.144154 7.074961 4.672752 7.606147 6.033960 8.232923 2.353896 8.711405 4.450919 9.018995 10.505899 10.227780 1.789324 1.782039 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,3.0619,-.0718;.3628,1.9218,1.9293;1.4296,3.1493,-.4903;-4.7535,-2.3379,-.4099;4.7478,-2.3351,-.1981;.0053,.7955,-.636;-1.2866,.0021,-.4714;1.2579,-.057,-.4677;.0711,2.1377,.1582;-1.895,-.2966,.7465;1.4089,-.9611,.5818;-1.8815,-.5051,-1.6356;2.2949,.0384,-1.4055;-3.0546,-1.0716,.8129;2.5584,-1.7388,.7148;-3.0274,-1.2819,-1.589;3.4421,-.7312,-1.2945;-3.6264,-1.5718,-.3583;3.5853,-1.6234,-.2263;-5.4133,-2.659,.8083;4.9561,-3.2575,.8643;.0022,1.1496,-1.6698;-1.4867,.0838,1.6718;.6183,-1.0796,1.3107;-1.4349,-.2893,-2.6008;2.2038,.7304,-2.2351;-3.4965,-1.2689,1.7801;2.6344,-2.4277,1.5448;-3.4813,-1.6694,-2.4929;4.2412,-.6586,-2.0219;-4.7631,-3.2361,1.4756;-6.2733,-3.266,.5299;-5.7587,-1.757,1.3262;4.954,-2.7537,1.8375;5.9365,-3.6972,.6882;4.1981,-4.049,.8615; 0.2768230 0.1648980 0.1203691 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= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06472940696 -2150.06472940709 -0.000000000127 -2150.06472941 2 2.143528161119e+03 -9.240538287037e+03 2.862962587787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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. PT353.700S Sun Sep 8 02:52:59 2024 -101.56674 -101.56346 -101.56335 -19.16243 -19.16204 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17607 -9.48176 -9.47828 -9.47826 -7.24684 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23243 -1.07763 -1.07725 -0.94368 -0.87478 -0.86366 -0.83674 -0.83354 -0.80799 -0.76727 -0.76310 -0.75826 -0.73667 -0.70511 -0.68986 -0.63280 -0.62308 -0.61263 -0.60067 -0.57818 -0.54746 -0.54377 -0.51533 -0.50221 -0.49903 -0.48682 -0.47981 -0.47925 -0.47390 -0.46439 -0.46001 -0.45137 -0.44161 -0.43534 -0.43313 -0.42500 -0.41330 -0.39665 -0.38866 -0.38741 -0.37457 -0.37147 -0.36608 -0.35227 -0.34883 -0.34092 -0.33759 -0.33493 -0.33068 -0.32383 -0.31706 -0.31266 -0.30436 -0.26593 -0.26328 -0.23941 -0.22452 -0.04888 -0.02747 -0.02167 -0.01553 -0.01205 -0.00852 -0.00252 0.00137 0.00416 0.01097 0.01979 0.02258 0.02852 0.02972 0.03130 0.03891 0.04112 0.04385 0.04869 0.05529 0.05930 0.06089 0.06577 0.07316 0.07707 0.08149 0.08708 0.09004 0.09239 0.09539 0.09833 0.10040 0.10609 0.11008 0.11297 0.11820 0.11864 0.12196 0.12462 0.13194 0.13330 0.13413 0.13781 0.14106 0.14340 0.14505 0.14603 0.14997 0.15350 0.15604 0.15809 0.15904 0.16219 0.16841 0.17160 0.17360 0.17610 0.18092 0.18754 0.18801 0.19416 0.19513 0.19752 0.20064 0.20149 0.20392 0.20938 0.21101 0.21314 0.21580 0.21984 0.22094 0.22450 0.22903 0.23200 0.23608 0.23918 0.24085 0.24342 0.24678 0.25179 0.25355 0.25928 0.26309 0.26612 0.26835 0.27065 0.27186 0.27578 0.28074 0.28427 0.28577 0.28928 0.29376 0.29907 0.30274 0.30592 0.31136 0.31260 0.31655 0.31958 0.32475 0.32656 0.33341 0.33690 0.34335 0.35067 0.35230 0.35784 0.35855 0.36909 0.37229 0.37729 0.38471 0.38868 0.39925 0.41401 0.41875 0.43242 0.43365 0.43598 0.44375 0.46144 0.46720 0.47575 0.47826 0.48532 0.49322 0.49696 0.50196 0.50679 0.51196 0.51426 0.52177 0.52773 0.53312 0.53541 0.53805 0.54209 0.55161 0.55453 0.56227 0.57238 0.58430 0.58676 0.59267 0.59461 0.59771 0.60622 0.61082 0.61537 0.62610 0.62783 0.63294 0.63634 0.64388 0.64688 0.65087 0.65808 0.66580 0.66908 0.67268 0.67967 0.68492 0.69811 0.70038 0.70489 0.71002 0.71544 0.72035 0.72341 0.73278 0.73435 0.73821 0.74339 0.74827 0.75262 0.75402 0.76805 0.76998 0.78448 0.78755 0.79221 0.80852 0.81505 0.83384 0.83810 0.84510 0.85363 0.86139 0.86832 0.87476 0.87669 0.88432 0.88951 0.89353 0.90086 0.91237 0.91886 0.92118 0.92897 0.93591 0.94616 0.95234 0.96321 0.96927 0.97582 0.98255 0.98819 0.99104 1.00623 1.00689 1.01102 1.01178 1.02019 1.02355 1.03548 1.03930 1.04208 1.04925 1.06451 1.06637 1.07831 1.08454 1.09030 1.09734 1.10158 1.10974 1.12879 1.13902 1.14670 1.16248 1.16663 1.17552 1.18562 1.22422 1.24311 1.25422 1.26505 1.28193 1.28492 1.28706 1.29134 1.29630 1.32304 1.33516 1.34879 1.36032 1.37895 1.40836 1.41914 1.42563 1.42819 1.42954 1.45752 1.47295 1.48682 1.48843 1.49888 1.50766 1.52372 1.52995 1.53198 1.55182 1.55755 1.56917 1.57357 1.57735 1.58409 1.59117 1.60075 1.60440 1.60582 1.60709 1.61746 1.63957 1.66193 1.67586 1.68574 1.68984 1.69222 1.69479 1.69734 1.71802 1.71944 1.73812 1.74657 1.76029 1.77221 1.77992 1.78354 1.78858 1.79654 1.80523 1.82344 1.82899 1.84885 1.85182 1.86647 1.87074 1.88775 1.90418 1.90474 1.92136 1.92997 1.93815 1.95145 1.96770 1.97912 1.99148 2.00327 2.00818 2.02224 2.02795 2.03683 2.05783 2.06518 2.07348 2.07974 2.08523 2.08950 2.10336 2.10679 2.10872 2.11602 2.14270 2.15632 2.18821 2.20248 2.21139 2.21770 2.27466 2.28921 2.30604 2.30985 2.32394 2.32955 2.33143 2.34709 2.35635 2.38666 2.39193 2.39792 2.41268 2.42248 2.42646 2.43048 2.43715 2.45311 2.46154 2.47157 2.47594 2.50014 2.50977 2.51212 2.54056 2.54493 2.55192 2.58042 2.58938 2.61558 2.62470 2.63430 2.65326 2.66027 2.68789 2.69691 2.70302 2.71046 2.72647 2.72879 2.73956 2.74571 2.76708 2.79159 2.79394 2.80677 2.81047 2.81287 2.81901 2.82257 2.83164 2.84061 2.85302 2.86493 2.87348 2.88517 2.92199 2.94536 2.94659 2.95390 2.95942 2.97498 2.99132 3.04320 3.04445 3.04943 3.06259 3.07316 3.09190 3.10296 3.10780 3.11636 3.11960 3.12893 3.19551 3.21400 3.23566 3.24124 3.24264 3.33246 3.33621 3.38025 3.40041 3.40693 3.46693 3.47437 3.51316 3.52430 3.59867 3.61302 3.63108 3.63472 3.72466 3.72860 3.76520 3.76597 3.82649 3.82815 3.85064 4.00177 4.00854 4.08474 4.08672 4.15091 4.15247 4.17335 4.17578 4.20409 4.21070 4.32170 4.36174 4.85438 4.85672 5.01984 5.02102 5.38789 5.39048 5.78074 5.78258 9.80774 9.82822 9.90201 23.47140 23.62225 23.63953 23.83860 23.90121 23.90160 23.95240 23.95892 23.96821 23.98129 24.06034 24.06893 24.10857 24.11393 24.18753 24.19111 25.93020 25.95782 26.03622 26.08527 26.13408 26.14679 26.61089 26.65004 26.88022 49.95487 49.95675 215.80822 215.83511 215.93396 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 Cl Cl Cl O O C C C 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 0.008338 -0.257540 -0.026490 -0.177056 -0.175451 -0.029316 0.927475 1.363875 -0.018583 -0.759199 -0.895253 -0.106314 0.381522 -0.070200 -0.069072 -0.375175 -0.601375 -0.400129 -0.280411 -0.244561 -0.246779 0.159388 0.128593 0.131996 0.111331 0.120799 0.119684 0.119682 0.127994 0.127810 0.145322 0.159351 0.147456 0.146555 0.159464 0.146266 -0.00000 -0.5467 -3.4046 1.5712 3.7893 -133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472 4.9870 -7.0475 2.0604 -1.3356 -3.2903 -11.1472 -36.7817 -33.0193 1.1059 18.3071 -61.9934 62.5296 -0.5448 -2.2963 24.8313 -7.1744 -6659.2936 -3692.6161 -1015.0549 35.5343 -95.6326 -87.1448 -78.8759 8.4784 1.9827 -1545.6476 -1296.6984 -797.7597 -199.7199 17.3920 16.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Methoxychlor CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0647294 RMSD=4.707e-09 Dipole=-0.1041529,1.3207349,-0.6836373 Quadrupole=3.7280304,-6.1174667,2.3894362,0.5943455,1.855106,-8.0696564 PG=C01 [X(C16H15Cl3O2)] 0 -1.6572200897 -2.8733944309 0.1750298499 0 0.2886721526 -1.9632488545 -1.8316170764 0 1.2132650935 -3.1485123944 0.666311239 0 -4.5507201923 2.7586194748 0.1874234892 0 4.9273949462 2.0634733266 0.2036052909 0 -0.0385123942 -0.6942132009 0.670232911 0 -1.2655710595 0.1811899429 0.4387042202 0 1.2761034059 0.0572000448 0.4933282475 0 -0.0542923953 -2.0737110529 -0.0600127911 0 -1.8253427537 0.4649668901 -0.8057295077 0 1.5141280734 0.8974954841 -0.5925042571 0 -1.8456939364 0.7843021139 1.5639664799 0 2.2838293272 -0.0680535569 1.4589810082 0 -2.9238447518 1.3171918186 -0.9352255099 0 2.7197127215 1.5834437458 -0.7333071426 0 -2.9308267842 1.6382415088 1.4545689254 0 3.4860373711 0.6111016101 1.3404916248 0 -3.481655183 1.9119775846 0.1979180799 0 3.7159014463 1.4392473276 0.2364828949 0 -5.160203519 3.0682707001 -1.0595676922 0 5.2241968728 2.9173000117 -0.8944554392 0 -0.0886747912 -0.9979409313 1.7188280989 0 -1.4269304676 0.0128527242 -1.7026659233 0 0.7493589185 1.0379197158 -1.3447383654 0 -1.4359818371 0.5828047857 2.5483967861 0 2.1254916586 -0.7116537248 2.3169198465 0 -3.3301841577 1.4997791755 -1.9206836414 0 2.8627255392 2.2252025754 -1.5918227137 0 -3.373762574 2.0996207765 2.3287330776 0 4.2626559535 0.5157724287 2.0894055761 0 -4.4560964684 3.565065996 -1.7367812829 0 -5.9792182494 3.7479391232 -0.8298262438 0 -5.5596128579 2.1699641626 -1.5438640566 0 5.2054477152 2.3695869741 -1.8434273027 0 6.2301889887 3.2932664809 -0.7152064857 0 4.5260322536 3.7604729679 -0.9459248966 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6572,-2.8734,.175;.2887,-1.9632,-1.8316;1.2133,-3.1485,.6663;-4.5507,2.7586,.1874;4.9274,2.0635,.2036;-.0385,-.6942,.6702;-1.2656,.1812,.4387;1.2761,.0572,.4933;-.0543,-2.0737,-.06;-1.8253,.465,-.8057;1.5141,.8975,-.5925;-1.8457,.7843,1.564;2.2838,-.0681,1.459;-2.9238,1.3172,-.9352;2.7197,1.5834,-.7333;-2.9308,1.6382,1.4546;3.486,.6111,1.3405;-3.4817,1.912,.1979;3.7159,1.4392,.2365;-5.1602,3.0683,-1.0596;5.2242,2.9173,-.8945;-.0887,-.9979,1.7188;-1.4269,.0129,-1.7027;.7494,1.0379,-1.3447;-1.436,.5828,2.5484;2.1255,-.7117,2.3169;-3.3302,1.4998,-1.9207;2.8627,2.2252,-1.5918;-3.3738,2.0996,2.3287;4.2627,.5158,2.0894;-4.4561,3.5651,-1.7368;-5.9792,3.7479,-.8298;-5.5596,2.17,-1.5439;5.2054,2.3696,-1.8434;6.2302,3.2933,-.7152;4.526,3.7605,-.9459; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Methoxychlor CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 597 A 576 A 576 927 597 89 89 2084.0262156344 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434069110 0.000000 2.939642 0.000000 2.925189 2.915367 0.000000 6.331830 7.056365 8.267228 0.000000 8.229862 6.471041 6.416670 9.503587 0.000000 2.759397 2.824315 2.755095 5.702208 5.699369 0.000000 3.090857 3.488359 4.157325 4.183120 6.476966 1.524995 0.000000 4.158616 3.234595 3.210991 6.429861 4.176243 1.524510 2.545283 0.000000 1.806686 1.807874 1.813683 6.605339 6.480972 1.560936 2.607776 2.572338 0.000000 3.483505 3.379014 4.945430 3.697956 7.012378 2.591317 1.393732 3.387151 3.183960 0.000000 4.986599 3.349776 4.247978 6.391749 3.693736 2.557095 3.050117 1.393479 3.401699 3.374109 0.000000 3.917067 4.861537 5.062612 3.620769 7.025781 2.500134 1.402320 3.379432 3.743617 2.391202 3.993943 0.000000 5.005031 4.289575 3.356138 7.504532 3.620472 2.531298 3.701531 1.401316 3.434650 4.722110 2.394435 4.217878 0.000000 4.516417 4.678149 6.294689 2.446381 7.968427 3.866315 2.434760 4.611714 4.527532 1.396339 4.470929 2.773507 5.896694 0.000000 6.312371 4.437935 5.159431 7.422128 2.445832 3.842584 4.384337 2.432707 4.639311 4.681214 1.394197 5.172913 2.779130 5.653442 0.000000 4.859440 5.842510 6.380271 2.341999 7.968524 3.797501 2.434760 4.595861 4.934268 2.776260 4.949428 1.385169 5.486720 2.411273 6.059571 0.000000 6.320847 5.187745 4.444627 8.398266 2.340813 3.817793 4.855495 2.430700 4.658709 5.730478 2.776134 5.339223 1.385856 6.838424 2.415232 6.499552 0.000000 5.121413 5.775098 6.918831 1.363749 8.410417 4.344024 2.822168 5.115050 5.262989 2.417544 5.158662 2.411246 6.225079 1.396043 6.279497 1.399112 7.179589 0.000000 6.890072 5.253562 5.243613 8.371391 1.363252 4.339979 5.141855 2.815784 5.161700 5.721959 2.414233 5.755216 2.411906 6.743443 1.397740 6.760350 1.399106 7.213167 0.000000 7.007033 7.456708 9.069077 1.422090 10.215912 6.586366 5.074270 7.273519 7.315013 4.238269 7.033997 4.804729 8.461279 2.843069 8.025225 3.651847 9.303518 2.394955 9.116946 0.000000 9.057033 7.004101 7.437583 9.835886 1.422269 6.571711 7.168033 5.068881 7.312246 7.464437 4.235020 7.783115 4.805909 8.303770 2.842109 8.582442 3.651676 8.831524 2.395541 10.386810 0.000000 2.891535 3.698631 2.725398 6.030489 6.068699 1.092849 2.100988 2.116079 2.079120 3.395513 3.391742 2.507487 2.561442 4.521286 4.534706 3.885501 3.938366 4.721558 4.755211 7.069227 7.098237 0.000000 3.450970 2.620095 4.751517 4.568341 6.943801 2.838714 2.154029 3.482923 2.989347 1.080571 3.265712 3.382512 4.875684 2.128619 4.538839 3.856388 5.809988 3.382423 5.678347 4.866876 7.302500 3.810414 0.000000 4.837323 3.075109 4.667520 5.779201 4.572211 2.771486 2.823933 2.148897 3.461014 2.692191 1.081872 3.906301 3.382103 3.706497 2.133949 4.662647 3.857725 4.587510 3.385513 6.255124 4.874320 3.772594 2.432100 0.000000 4.198468 5.351761 4.948079 4.473249 6.941397 2.666682 2.154330 3.443105 3.971139 3.378706 4.320583 1.085158 3.930323 3.858586 5.388938 2.131893 5.068146 3.387658 5.711422 5.750198 7.852457 2.236555 4.289110 4.487688 0.000000 4.854866 4.706459 3.081387 7.819805 4.474158 2.719337 3.977961 2.153621 3.500924 5.171505 3.380514 4.309888 1.084136 6.339437 3.863218 5.641987 2.134052 6.543218 3.388805 8.875238 5.751888 2.311322 5.413103 4.285148 3.796485 0.000000 5.129861 5.009652 6.995862 2.741989 8.545055 4.728800 3.401179 5.396885 5.192629 2.139745 5.059068 3.854660 6.737758 1.081470 6.165883 3.401616 7.608278 2.163637 7.369149 2.559425 8.731549 5.476498 2.425048 4.145805 4.939790 7.253421 0.000000 7.038989 4.922030 6.057780 7.642606 2.740908 4.696495 5.034269 3.400803 5.416280 5.068960 2.140131 5.848454 3.860252 5.894065 1.081368 6.571931 3.404748 6.599428 2.165257 8.084643 2.557707 5.482684 4.827828 2.436598 6.190135 4.944381 6.243919 0.000000 5.684702 6.872325 7.165708 2.530754 8.568938 4.656181 3.420096 5.400134 5.843089 3.859346 5.819812 2.156368 6.120754 3.386450 6.839077 1.083156 7.088665 2.141780 7.421384 3.950979 9.218593 4.556169 4.939325 5.623320 2.470623 6.176180 4.291766 7.367517 0.000000 7.084929 6.108397 4.975034 9.291044 2.528537 4.688088 5.779105 3.417199 5.473707 6.741522 3.859114 6.136785 2.157323 7.838141 3.389440 7.308156 1.083096 8.093298 2.141277 10.257756 3.949091 4.621984 6.855956 4.940571 5.717485 2.475037 8.642934 4.293413 7.802611 0.000000 7.276160 7.285883 9.109811 2.088510 9.698958 6.591679 5.134472 7.080722 7.347329 4.171131 6.638440 5.043985 8.296930 2.836058 7.511726 4.027880 9.015154 2.724940 8.671472 1.095988 9.738439 7.199767 4.668536 5.799735 6.031395 8.834032 2.359430 7.441868 4.455040 9.997727 0.000000 7.970663 8.538601 10.076273 2.013494 11.084206 7.568017 6.045605 8.246938 8.342000 5.294636 8.020698 5.621335 9.385009 3.905758 8.964695 4.354535 10.204954 3.265706 10.023094 1.088814 11.234351 7.982325 5.952818 7.272076 6.486252 9.771198 3.641644 9.004406 4.413825 11.129457 1.782108 0.000000 6.604448 7.167195 8.890610 2.088477 10.632136 6.602143 5.130750 7.439149 7.107682 4.170927 7.249971 5.037049 8.691685 2.836359 8.339559 4.022915 9.621504 2.723650 9.473054 1.095913 10.829164 7.114207 4.664484 6.412823 6.022459 9.070292 2.358282 8.422656 4.447460 10.602545 1.789211 1.782112 0.000000 8.869004 6.553494 7.258494 9.972889 2.088387 6.573011 7.202173 5.123213 7.112547 7.357745 4.166258 7.990123 5.038238 8.247288 2.833596 8.809688 4.023181 8.935449 2.722188 10.418701 1.095851 7.215098 7.040060 4.677473 8.160226 6.024007 8.580183 2.360614 9.543723 4.448894 9.735809 11.314769 10.771078 0.000000 10.051440 8.011176 8.280980 10.831832 2.013425 7.557516 8.197740 6.039507 8.290261 8.538095 5.291125 8.758391 5.621327 9.367476 3.904775 9.558831 4.353191 9.851988 3.265692 11.397818 1.088807 8.016672 8.388544 5.960067 8.761728 6.487042 9.801556 3.639921 10.145257 4.410386 10.738444 12.218408 11.872148 1.782179 0.000000 9.137688 7.176396 7.829930 9.201936 2.088617 6.579610 6.947743 5.133003 7.470068 7.156814 4.170505 7.466997 5.046649 7.840306 2.836803 8.116094 4.028378 8.297492 2.728092 9.711602 1.095912 7.144154 7.074961 4.672752 7.606147 6.033960 8.232923 2.353896 8.711405 4.450919 9.018995 10.505899 10.227780 1.789324 1.782039 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,3.0619,-.0718;.3628,1.9218,1.9293;1.4296,3.1493,-.4903;-4.7535,-2.3379,-.4099;4.7478,-2.3351,-.1981;.0053,.7955,-.636;-1.2866,.0021,-.4714;1.2579,-.057,-.4677;.0711,2.1377,.1582;-1.895,-.2966,.7465;1.4089,-.9611,.5818;-1.8815,-.5051,-1.6356;2.2949,.0384,-1.4055;-3.0546,-1.0716,.8129;2.5584,-1.7388,.7148;-3.0274,-1.2819,-1.589;3.4421,-.7312,-1.2945;-3.6264,-1.5718,-.3583;3.5853,-1.6234,-.2263;-5.4133,-2.659,.8083;4.9561,-3.2575,.8643;.0022,1.1496,-1.6698;-1.4867,.0838,1.6718;.6183,-1.0796,1.3107;-1.4349,-.2893,-2.6008;2.2038,.7304,-2.2351;-3.4965,-1.2689,1.7801;2.6344,-2.4277,1.5448;-3.4813,-1.6694,-2.4929;4.2412,-.6586,-2.0219;-4.7631,-3.2361,1.4756;-6.2733,-3.266,.5299;-5.7587,-1.757,1.3262;4.954,-2.7537,1.8375;5.9365,-3.6972,.6882;4.1981,-4.049,.8615; 0.2768230 0.1648980 0.1203691 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= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06472940697 -2150.06472940718 -0.000000000215 -2150.06472941 2 2.143528161119e+03 -9.240538287036e+03 2.862962587787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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 4.1808 296.55 0.0459 0.000 89 90 0.70275 -2149.91108626 2 Singlet-A 4.5927 269.96 0.0382 0.000 88 90 0.69391 3 Singlet-A 4.7194 262.71 0.0242 0.000 86 95 -0.10293 89 91 0.64717 4 Singlet-A 4.8324 256.57 0.0427 0.000 87 90 0.21164 87 91 0.11022 88 91 -0.10014 88 92 0.13650 89 92 0.58691 89 93 0.10275 5 Singlet-A 5.0698 244.55 0.0852 0.000 86 90 -0.13702 88 91 -0.14734 89 91 -0.12090 89 92 -0.19505 89 93 0.57894 89 95 0.13357 6 Singlet-A 5.1253 241.91 0.0067 0.000 87 90 0.22987 88 91 -0.18795 88 92 0.13162 88 93 0.11112 89 92 -0.16865 89 93 -0.23738 89 94 0.50642 89 95 0.15818 7 Singlet-A 5.1529 240.61 0.0216 0.000 86 90 0.14833 87 90 0.12191 88 91 0.57906 88 93 0.10037 89 91 0.13734 89 93 0.18442 89 94 0.15380 89 95 0.14088 8 Singlet-A 5.2150 237.75 0.0061 0.000 87 90 0.45288 88 92 0.31229 89 92 -0.17216 89 94 -0.38709 9 Singlet-A 5.2918 234.30 0.0555 0.000 87 90 -0.22674 88 92 0.17500 89 94 -0.13112 89 95 0.58583 10 Singlet-A 5.3142 233.31 0.0134 0.000 86 90 0.64033 88 91 -0.18450 88 92 -0.12108 PT13162.300S Sun Sep 8 03:21:08 2024 -101.56674 -101.56346 -101.56335 -19.16243 -19.16204 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17607 -9.48176 -9.47828 -9.47826 -7.24684 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23243 -1.07763 -1.07725 -0.94368 -0.87478 -0.86366 -0.83674 -0.83354 -0.80799 -0.76727 -0.76310 -0.75826 -0.73667 -0.70511 -0.68986 -0.63280 -0.62308 -0.61263 -0.60067 -0.57818 -0.54746 -0.54377 -0.51533 -0.50221 -0.49903 -0.48682 -0.47981 -0.47925 -0.47390 -0.46439 -0.46001 -0.45137 -0.44161 -0.43534 -0.43313 -0.42500 -0.41330 -0.39665 -0.38866 -0.38741 -0.37457 -0.37147 -0.36608 -0.35227 -0.34883 -0.34092 -0.33759 -0.33493 -0.33068 -0.32383 -0.31706 -0.31266 -0.30436 -0.26593 -0.26328 -0.23941 -0.22452 -0.04888 -0.02747 -0.02167 -0.01553 -0.01205 -0.00852 -0.00252 0.00137 0.00416 0.01097 0.01979 0.02258 0.02852 0.02972 0.03130 0.03891 0.04112 0.04385 0.04869 0.05529 0.05930 0.06089 0.06577 0.07316 0.07707 0.08149 0.08708 0.09004 0.09239 0.09539 0.09833 0.10040 0.10609 0.11008 0.11297 0.11820 0.11864 0.12196 0.12462 0.13194 0.13330 0.13413 0.13781 0.14106 0.14340 0.14505 0.14603 0.14997 0.15350 0.15604 0.15809 0.15904 0.16219 0.16841 0.17160 0.17360 0.17610 0.18092 0.18754 0.18801 0.19416 0.19513 0.19752 0.20064 0.20149 0.20392 0.20938 0.21101 0.21314 0.21580 0.21984 0.22094 0.22450 0.22903 0.23200 0.23608 0.23918 0.24085 0.24342 0.24678 0.25179 0.25355 0.25928 0.26309 0.26612 0.26835 0.27065 0.27186 0.27578 0.28074 0.28427 0.28577 0.28928 0.29376 0.29907 0.30274 0.30592 0.31136 0.31260 0.31655 0.31958 0.32475 0.32656 0.33341 0.33690 0.34335 0.35067 0.35230 0.35784 0.35855 0.36909 0.37229 0.37729 0.38471 0.38868 0.39925 0.41401 0.41875 0.43242 0.43365 0.43598 0.44375 0.46144 0.46720 0.47575 0.47826 0.48532 0.49322 0.49696 0.50196 0.50679 0.51196 0.51426 0.52177 0.52773 0.53312 0.53541 0.53805 0.54209 0.55161 0.55453 0.56227 0.57238 0.58430 0.58676 0.59267 0.59461 0.59771 0.60622 0.61082 0.61537 0.62610 0.62783 0.63294 0.63634 0.64388 0.64688 0.65087 0.65808 0.66580 0.66908 0.67268 0.67967 0.68492 0.69811 0.70038 0.70489 0.71002 0.71544 0.72035 0.72341 0.73278 0.73435 0.73821 0.74339 0.74827 0.75262 0.75402 0.76805 0.76998 0.78448 0.78755 0.79221 0.80852 0.81505 0.83384 0.83810 0.84510 0.85363 0.86139 0.86832 0.87476 0.87669 0.88432 0.88951 0.89353 0.90086 0.91237 0.91886 0.92118 0.92897 0.93591 0.94616 0.95234 0.96321 0.96927 0.97582 0.98255 0.98819 0.99104 1.00623 1.00689 1.01102 1.01178 1.02019 1.02355 1.03548 1.03930 1.04208 1.04925 1.06451 1.06637 1.07831 1.08454 1.09030 1.09734 1.10158 1.10974 1.12879 1.13902 1.14670 1.16248 1.16663 1.17552 1.18562 1.22422 1.24311 1.25422 1.26505 1.28193 1.28492 1.28706 1.29134 1.29630 1.32304 1.33516 1.34879 1.36032 1.37895 1.40836 1.41914 1.42563 1.42819 1.42954 1.45752 1.47295 1.48682 1.48843 1.49888 1.50766 1.52372 1.52995 1.53198 1.55182 1.55755 1.56917 1.57357 1.57735 1.58409 1.59117 1.60075 1.60440 1.60582 1.60709 1.61746 1.63957 1.66193 1.67586 1.68574 1.68984 1.69222 1.69479 1.69734 1.71802 1.71944 1.73812 1.74657 1.76029 1.77221 1.77992 1.78354 1.78858 1.79654 1.80523 1.82344 1.82899 1.84885 1.85182 1.86647 1.87074 1.88775 1.90418 1.90474 1.92136 1.92997 1.93815 1.95145 1.96770 1.97912 1.99148 2.00327 2.00818 2.02224 2.02795 2.03683 2.05783 2.06518 2.07348 2.07974 2.08523 2.08950 2.10336 2.10679 2.10872 2.11602 2.14270 2.15632 2.18821 2.20248 2.21139 2.21770 2.27466 2.28921 2.30604 2.30985 2.32394 2.32955 2.33143 2.34709 2.35635 2.38666 2.39193 2.39792 2.41268 2.42248 2.42646 2.43048 2.43715 2.45311 2.46154 2.47157 2.47594 2.50014 2.50977 2.51212 2.54056 2.54493 2.55192 2.58042 2.58938 2.61558 2.62470 2.63430 2.65326 2.66027 2.68789 2.69691 2.70302 2.71046 2.72647 2.72879 2.73956 2.74571 2.76708 2.79159 2.79394 2.80677 2.81047 2.81287 2.81901 2.82257 2.83164 2.84061 2.85302 2.86493 2.87348 2.88517 2.92199 2.94536 2.94659 2.95390 2.95942 2.97498 2.99132 3.04320 3.04445 3.04943 3.06259 3.07316 3.09190 3.10296 3.10780 3.11636 3.11960 3.12893 3.19551 3.21400 3.23566 3.24124 3.24264 3.33246 3.33621 3.38025 3.40041 3.40693 3.46693 3.47437 3.51316 3.52430 3.59867 3.61302 3.63108 3.63472 3.72466 3.72860 3.76520 3.76597 3.82649 3.82815 3.85064 4.00177 4.00854 4.08474 4.08672 4.15091 4.15247 4.17335 4.17578 4.20409 4.21070 4.32170 4.36174 4.85438 4.85672 5.01984 5.02102 5.38789 5.39048 5.78074 5.78258 9.80774 9.82822 9.90201 23.47140 23.62225 23.63953 23.83860 23.90121 23.90160 23.95240 23.95892 23.96821 23.98129 24.06034 24.06893 24.10857 24.11393 24.18753 24.19111 25.93020 25.95782 26.03622 26.08527 26.13408 26.14679 26.61089 26.65004 26.88022 49.95487 49.95675 215.80822 215.83511 215.93396 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 Cl Cl Cl O O C C C 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 0.008338 -0.257540 -0.026490 -0.177056 -0.175451 -0.029316 0.927475 1.363875 -0.018583 -0.759199 -0.895253 -0.106314 0.381522 -0.070200 -0.069072 -0.375175 -0.601375 -0.400129 -0.280411 -0.244561 -0.246779 0.159388 0.128593 0.131996 0.111331 0.120799 0.119684 0.119682 0.127994 0.127810 0.145322 0.159351 0.147456 0.146555 0.159464 0.146266 -0.00000 -0.5467 -3.4046 1.5712 3.7893 -133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472 4.9870 -7.0475 2.0604 -1.3356 -3.2903 -11.1472 -36.7817 -33.0193 1.1059 18.3071 -61.9934 62.5296 -0.5448 -2.2963 24.8313 -7.1744 -6659.2936 -3692.6161 -1015.0549 35.5343 -95.6326 -87.1448 -78.8759 8.4784 1.9827 -1545.6476 -1296.6984 -797.7597 -199.7199 17.3920 16.0347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum MethoxychlorCONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0647294 RMSD=4.625e-09 PG=C01 [X(C16H15Cl3O2)] 0 -1.6572200897 -2.8733944309 0.1750298499 0 0.2886721526 -1.9632488545 -1.8316170764 0 1.2132650935 -3.1485123944 0.666311239 0 -4.5507201923 2.7586194748 0.1874234892 0 4.9273949462 2.0634733266 0.2036052909 0 -0.0385123942 -0.6942132009 0.670232911 0 -1.2655710595 0.1811899429 0.4387042202 0 1.2761034059 0.0572000448 0.4933282475 0 -0.0542923953 -2.0737110529 -0.0600127911 0 -1.8253427537 0.4649668901 -0.8057295077 0 1.5141280734 0.8974954841 -0.5925042571 0 -1.8456939364 0.7843021139 1.5639664799 0 2.2838293272 -0.0680535569 1.4589810082 0 -2.9238447518 1.3171918186 -0.9352255099 0 2.7197127215 1.5834437458 -0.7333071426 0 -2.9308267842 1.6382415088 1.4545689254 0 3.4860373711 0.6111016101 1.3404916248 0 -3.481655183 1.9119775846 0.1979180799 0 3.7159014463 1.4392473276 0.2364828949 0 -5.160203519 3.0682707001 -1.0595676922 0 5.2241968728 2.9173000117 -0.8944554392 0 -0.0886747912 -0.9979409313 1.7188280989 0 -1.4269304676 0.0128527242 -1.7026659233 0 0.7493589185 1.0379197158 -1.3447383654 0 -1.4359818371 0.5828047857 2.5483967861 0 2.1254916586 -0.7116537248 2.3169198465 0 -3.3301841577 1.4997791755 -1.9206836414 0 2.8627255392 2.2252025754 -1.5918227137 0 -3.373762574 2.0996207765 2.3287330776 0 4.2626559535 0.5157724287 2.0894055761 0 -4.4560964684 3.565065996 -1.7367812829 0 -5.9792182494 3.7479391232 -0.8298262438 0 -5.5596128579 2.1699641626 -1.5438640566 0 5.2054477152 2.3695869741 -1.8434273027 0 6.2301889887 3.2932664809 -0.7152064857 0 4.5260322536 3.7604729679 -0.9459248966 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6572,-2.8734,.175;.2887,-1.9632,-1.8316;1.2133,-3.1485,.6663;-4.5507,2.7586,.1874;4.9274,2.0635,.2036;-.0385,-.6942,.6702;-1.2656,.1812,.4387;1.2761,.0572,.4933;-.0543,-2.0737,-.06;-1.8253,.465,-.8057;1.5141,.8975,-.5925;-1.8457,.7843,1.564;2.2838,-.0681,1.459;-2.9238,1.3172,-.9352;2.7197,1.5834,-.7333;-2.9308,1.6382,1.4546;3.486,.6111,1.3405;-3.4817,1.912,.1979;3.7159,1.4392,.2365;-5.1602,3.0683,-1.0596;5.2242,2.9173,-.8945;-.0887,-.9979,1.7188;-1.4269,.0129,-1.7027;.7494,1.0379,-1.3447;-1.436,.5828,2.5484;2.1255,-.7117,2.3169;-3.3302,1.4998,-1.9207;2.8627,2.2252,-1.5918;-3.3738,2.0996,2.3287;4.2627,.5158,2.0894;-4.4561,3.5651,-1.7368;-5.9792,3.7479,-.8298;-5.5596,2.17,-1.5439;5.2054,2.3696,-1.8434;6.2302,3.2933,-.7152;4.526,3.7605,-.9459; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Methoxychlor CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1104 A 978 A 978 1434 1104 89 89 2084.0262156344 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434069110 0.000000 2.939642 0.000000 2.925189 2.915367 0.000000 6.331830 7.056365 8.267228 0.000000 8.229862 6.471041 6.416670 9.503587 0.000000 2.759397 2.824315 2.755095 5.702208 5.699369 0.000000 3.090857 3.488359 4.157325 4.183120 6.476966 1.524995 0.000000 4.158616 3.234595 3.210991 6.429861 4.176243 1.524510 2.545283 0.000000 1.806686 1.807874 1.813683 6.605339 6.480972 1.560936 2.607776 2.572338 0.000000 3.483505 3.379014 4.945430 3.697956 7.012378 2.591317 1.393732 3.387151 3.183960 0.000000 4.986599 3.349776 4.247978 6.391749 3.693736 2.557095 3.050117 1.393479 3.401699 3.374109 0.000000 3.917067 4.861537 5.062612 3.620769 7.025781 2.500134 1.402320 3.379432 3.743617 2.391202 3.993943 0.000000 5.005031 4.289575 3.356138 7.504532 3.620472 2.531298 3.701531 1.401316 3.434650 4.722110 2.394435 4.217878 0.000000 4.516417 4.678149 6.294689 2.446381 7.968427 3.866315 2.434760 4.611714 4.527532 1.396339 4.470929 2.773507 5.896694 0.000000 6.312371 4.437935 5.159431 7.422128 2.445832 3.842584 4.384337 2.432707 4.639311 4.681214 1.394197 5.172913 2.779130 5.653442 0.000000 4.859440 5.842510 6.380271 2.341999 7.968524 3.797501 2.434760 4.595861 4.934268 2.776260 4.949428 1.385169 5.486720 2.411273 6.059571 0.000000 6.320847 5.187745 4.444627 8.398266 2.340813 3.817793 4.855495 2.430700 4.658709 5.730478 2.776134 5.339223 1.385856 6.838424 2.415232 6.499552 0.000000 5.121413 5.775098 6.918831 1.363749 8.410417 4.344024 2.822168 5.115050 5.262989 2.417544 5.158662 2.411246 6.225079 1.396043 6.279497 1.399112 7.179589 0.000000 6.890072 5.253562 5.243613 8.371391 1.363252 4.339979 5.141855 2.815784 5.161700 5.721959 2.414233 5.755216 2.411906 6.743443 1.397740 6.760350 1.399106 7.213167 0.000000 7.007033 7.456708 9.069077 1.422090 10.215912 6.586366 5.074270 7.273519 7.315013 4.238269 7.033997 4.804729 8.461279 2.843069 8.025225 3.651847 9.303518 2.394955 9.116946 0.000000 9.057033 7.004101 7.437583 9.835886 1.422269 6.571711 7.168033 5.068881 7.312246 7.464437 4.235020 7.783115 4.805909 8.303770 2.842109 8.582442 3.651676 8.831524 2.395541 10.386810 0.000000 2.891535 3.698631 2.725398 6.030489 6.068699 1.092849 2.100988 2.116079 2.079120 3.395513 3.391742 2.507487 2.561442 4.521286 4.534706 3.885501 3.938366 4.721558 4.755211 7.069227 7.098237 0.000000 3.450970 2.620095 4.751517 4.568341 6.943801 2.838714 2.154029 3.482923 2.989347 1.080571 3.265712 3.382512 4.875684 2.128619 4.538839 3.856388 5.809988 3.382423 5.678347 4.866876 7.302500 3.810414 0.000000 4.837323 3.075109 4.667520 5.779201 4.572211 2.771486 2.823933 2.148897 3.461014 2.692191 1.081872 3.906301 3.382103 3.706497 2.133949 4.662647 3.857725 4.587510 3.385513 6.255124 4.874320 3.772594 2.432100 0.000000 4.198468 5.351761 4.948079 4.473249 6.941397 2.666682 2.154330 3.443105 3.971139 3.378706 4.320583 1.085158 3.930323 3.858586 5.388938 2.131893 5.068146 3.387658 5.711422 5.750198 7.852457 2.236555 4.289110 4.487688 0.000000 4.854866 4.706459 3.081387 7.819805 4.474158 2.719337 3.977961 2.153621 3.500924 5.171505 3.380514 4.309888 1.084136 6.339437 3.863218 5.641987 2.134052 6.543218 3.388805 8.875238 5.751888 2.311322 5.413103 4.285148 3.796485 0.000000 5.129861 5.009652 6.995862 2.741989 8.545055 4.728800 3.401179 5.396885 5.192629 2.139745 5.059068 3.854660 6.737758 1.081470 6.165883 3.401616 7.608278 2.163637 7.369149 2.559425 8.731549 5.476498 2.425048 4.145805 4.939790 7.253421 0.000000 7.038989 4.922030 6.057780 7.642606 2.740908 4.696495 5.034269 3.400803 5.416280 5.068960 2.140131 5.848454 3.860252 5.894065 1.081368 6.571931 3.404748 6.599428 2.165257 8.084643 2.557707 5.482684 4.827828 2.436598 6.190135 4.944381 6.243919 0.000000 5.684702 6.872325 7.165708 2.530754 8.568938 4.656181 3.420096 5.400134 5.843089 3.859346 5.819812 2.156368 6.120754 3.386450 6.839077 1.083156 7.088665 2.141780 7.421384 3.950979 9.218593 4.556169 4.939325 5.623320 2.470623 6.176180 4.291766 7.367517 0.000000 7.084929 6.108397 4.975034 9.291044 2.528537 4.688088 5.779105 3.417199 5.473707 6.741522 3.859114 6.136785 2.157323 7.838141 3.389440 7.308156 1.083096 8.093298 2.141277 10.257756 3.949091 4.621984 6.855956 4.940571 5.717485 2.475037 8.642934 4.293413 7.802611 0.000000 7.276160 7.285883 9.109811 2.088510 9.698958 6.591679 5.134472 7.080722 7.347329 4.171131 6.638440 5.043985 8.296930 2.836058 7.511726 4.027880 9.015154 2.724940 8.671472 1.095988 9.738439 7.199767 4.668536 5.799735 6.031395 8.834032 2.359430 7.441868 4.455040 9.997727 0.000000 7.970663 8.538601 10.076273 2.013494 11.084206 7.568017 6.045605 8.246938 8.342000 5.294636 8.020698 5.621335 9.385009 3.905758 8.964695 4.354535 10.204954 3.265706 10.023094 1.088814 11.234351 7.982325 5.952818 7.272076 6.486252 9.771198 3.641644 9.004406 4.413825 11.129457 1.782108 0.000000 6.604448 7.167195 8.890610 2.088477 10.632136 6.602143 5.130750 7.439149 7.107682 4.170927 7.249971 5.037049 8.691685 2.836359 8.339559 4.022915 9.621504 2.723650 9.473054 1.095913 10.829164 7.114207 4.664484 6.412823 6.022459 9.070292 2.358282 8.422656 4.447460 10.602545 1.789211 1.782112 0.000000 8.869004 6.553494 7.258494 9.972889 2.088387 6.573011 7.202173 5.123213 7.112547 7.357745 4.166258 7.990123 5.038238 8.247288 2.833596 8.809688 4.023181 8.935449 2.722188 10.418701 1.095851 7.215098 7.040060 4.677473 8.160226 6.024007 8.580183 2.360614 9.543723 4.448894 9.735809 11.314769 10.771078 0.000000 10.051440 8.011176 8.280980 10.831832 2.013425 7.557516 8.197740 6.039507 8.290261 8.538095 5.291125 8.758391 5.621327 9.367476 3.904775 9.558831 4.353191 9.851988 3.265692 11.397818 1.088807 8.016672 8.388544 5.960067 8.761728 6.487042 9.801556 3.639921 10.145257 4.410386 10.738444 12.218408 11.872148 1.782179 0.000000 9.137688 7.176396 7.829930 9.201936 2.088617 6.579610 6.947743 5.133003 7.470068 7.156814 4.170505 7.466997 5.046649 7.840306 2.836803 8.116094 4.028378 8.297492 2.728092 9.711602 1.095912 7.144154 7.074961 4.672752 7.606147 6.033960 8.232923 2.353896 8.711405 4.450919 9.018995 10.505899 10.227780 1.789324 1.782039 0.000000 C16H15Cl3O2 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 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4641,3.0619,-.0718;.3628,1.9218,1.9293;1.4296,3.1493,-.4903;-4.7535,-2.3379,-.4099;4.7478,-2.3351,-.1981;.0053,.7955,-.636;-1.2866,.0021,-.4714;1.2579,-.057,-.4677;.0711,2.1377,.1582;-1.895,-.2966,.7465;1.4089,-.9611,.5818;-1.8815,-.5051,-1.6356;2.2949,.0384,-1.4055;-3.0546,-1.0716,.8129;2.5584,-1.7388,.7148;-3.0274,-1.2819,-1.589;3.4421,-.7312,-1.2945;-3.6264,-1.5718,-.3583;3.5853,-1.6234,-.2263;-5.4133,-2.659,.8083;4.9561,-3.2575,.8643;.0022,1.1496,-1.6698;-1.4867,.0838,1.6718;.6183,-1.0796,1.3107;-1.4349,-.2893,-2.6008;2.2038,.7304,-2.2351;-3.4965,-1.2689,1.7801;2.6344,-2.4277,1.5448;-3.4813,-1.6694,-2.4929;4.2412,-.6586,-2.0219;-4.7631,-3.2361,1.4756;-6.2733,-3.266,.5299;-5.7587,-1.757,1.3262;4.954,-2.7537,1.8375;5.9365,-3.6972,.6882;4.1981,-4.049,.8615; 0.2768230 0.1648980 0.1203691 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= 978 RedAO= T EigKep= 1.34D-06 NBF= 978 NBsUse= 970 1.00D-06 EigRej= 9.51D-07 NBFU= 970 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= 1081 1081 1081 1081 1081 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06888639526 -2150.13321161946 -0.064325224203 -2150.13187212073 0.001339498733 -2150.13391180591 -0.002039685185 -2150.13393627195 -0.000024466039 -2150.13394845055 -0.000012178604 -2150.13395100437 -0.000002553813 -2150.13395108709 -0.000000082719 -2150.13395109306 -0.000000005979 -2150.13395109392 -0.000000000850 -2150.13395109392 -0.000000000003 -2150.13395109412 -0.000000000206 -2150.13395109422 -0.000000000095 -2150.13395109 13 2.143252769869e+03 -9.240741613221e+03 2.863372083534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322164339 LenY= 11320944419 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. PT13301.800S Sun Sep 8 03:49:09 2024 -101.56420 -101.56120 -101.56116 -19.16243 -19.16210 -10.35945 -10.24033 -10.24027 -10.23015 -10.22963 -10.22010 -10.18932 -10.18682 -10.18242 -10.18165 -10.18142 -10.18142 -10.17973 -10.17855 -10.17604 -10.17434 -9.47944 -9.47629 -9.47619 -7.24372 -7.24064 -7.24057 -7.23422 -7.23409 -7.23104 -7.23100 -7.23093 -7.23077 -1.07461 -1.07430 -0.93887 -0.87222 -0.86127 -0.83368 -0.83067 -0.80527 -0.76488 -0.76097 -0.75605 -0.73410 -0.70292 -0.68753 -0.63060 -0.62103 -0.61052 -0.59867 -0.57596 -0.54536 -0.54169 -0.51282 -0.49981 -0.49672 -0.48471 -0.47886 -0.47835 -0.47137 -0.46220 -0.45804 -0.44910 -0.43957 -0.43336 -0.43110 -0.42313 -0.41140 -0.39496 -0.38785 -0.38606 -0.37316 -0.36994 -0.36473 -0.35159 -0.34782 -0.34000 -0.33692 -0.33396 -0.33013 -0.32243 -0.31605 -0.31196 -0.30375 -0.26534 -0.26278 -0.23886 -0.22394 -0.04993 -0.02764 -0.02182 -0.01594 -0.01268 -0.00866 -0.00329 0.00081 0.00359 0.01007 0.01892 0.02135 0.02808 0.02901 0.03049 0.03795 0.04018 0.04281 0.04718 0.05445 0.05789 0.05941 0.06466 0.07151 0.07561 0.08014 0.08502 0.08863 0.09045 0.09362 0.09659 0.09844 0.10426 0.10594 0.11085 0.11565 0.11685 0.12009 0.12265 0.12879 0.13115 0.13193 0.13515 0.13799 0.14004 0.14289 0.14435 0.14781 0.15056 0.15180 0.15495 0.15658 0.15765 0.16409 0.16738 0.16791 0.17169 0.17458 0.17824 0.18394 0.18682 0.19035 0.19107 0.19324 0.19619 0.19921 0.20163 0.20502 0.20725 0.20775 0.20850 0.21560 0.21644 0.22144 0.22504 0.22820 0.23034 0.23089 0.23585 0.24010 0.24502 0.24727 0.25299 0.25473 0.25700 0.25917 0.26001 0.26561 0.26730 0.27157 0.27246 0.27723 0.27880 0.28309 0.28428 0.29039 0.29072 0.29483 0.29606 0.29864 0.29980 0.30556 0.30823 0.31378 0.31718 0.31896 0.32256 0.32734 0.33406 0.33496 0.33623 0.33854 0.34353 0.34899 0.35092 0.35300 0.35592 0.35875 0.36088 0.36733 0.36925 0.37456 0.37604 0.38451 0.38714 0.39172 0.39481 0.39739 0.40329 0.40686 0.40916 0.41533 0.41819 0.42157 0.42433 0.42736 0.42984 0.43306 0.43780 0.44152 0.44758 0.45031 0.45504 0.45755 0.46211 0.46770 0.47560 0.47777 0.47863 0.48677 0.49008 0.49418 0.49456 0.49678 0.50134 0.50626 0.51116 0.52074 0.52359 0.52888 0.53215 0.53435 0.54069 0.55160 0.55268 0.55515 0.55788 0.56159 0.56417 0.56590 0.57137 0.57418 0.57449 0.57892 0.58336 0.58521 0.58864 0.59256 0.59760 0.60276 0.60668 0.60970 0.61488 0.61972 0.62199 0.62295 0.62734 0.63212 0.63986 0.64260 0.64573 0.65336 0.65440 0.66074 0.66212 0.66441 0.67168 0.67298 0.67861 0.68100 0.68622 0.69173 0.69540 0.70579 0.71097 0.71851 0.72212 0.73143 0.73600 0.73709 0.73836 0.74182 0.75100 0.75641 0.76142 0.76389 0.76726 0.77198 0.77720 0.78824 0.78939 0.79125 0.79946 0.80651 0.81238 0.81473 0.82006 0.82379 0.82681 0.83222 0.83438 0.84235 0.84814 0.84835 0.85674 0.86184 0.86868 0.88119 0.88219 0.89532 0.90065 0.90666 0.90876 0.91430 0.92238 0.92578 0.93419 0.94222 0.95126 0.95495 0.96558 0.97002 0.97150 0.98273 0.98416 1.00035 1.00170 1.00558 1.01544 1.02127 1.02653 1.03057 1.04534 1.05379 1.05932 1.06363 1.07429 1.07544 1.08176 1.09039 1.09458 1.09811 1.10061 1.10342 1.10724 1.11949 1.12473 1.12926 1.13925 1.14528 1.14753 1.15389 1.15914 1.16242 1.16566 1.17071 1.17495 1.17689 1.18102 1.18587 1.19346 1.19708 1.19725 1.20558 1.20777 1.21126 1.21332 1.21478 1.21863 1.22203 1.22589 1.23155 1.23556 1.24111 1.24209 1.25267 1.25461 1.26149 1.26357 1.26925 1.27347 1.27695 1.28140 1.29013 1.29639 1.29981 1.30239 1.30944 1.31158 1.31550 1.31699 1.32284 1.32378 1.33111 1.33326 1.33877 1.34527 1.34913 1.35223 1.36378 1.36530 1.36747 1.37011 1.38114 1.38709 1.39040 1.40576 1.40844 1.41390 1.42117 1.42443 1.42639 1.43630 1.43717 1.44250 1.44343 1.44793 1.45141 1.45602 1.46515 1.47067 1.47421 1.47814 1.48605 1.49165 1.49562 1.49785 1.50645 1.50956 1.52041 1.52447 1.54194 1.54428 1.56108 1.56389 1.57067 1.57487 1.58850 1.59281 1.59442 1.60882 1.61510 1.62933 1.63512 1.64602 1.65248 1.65365 1.66785 1.67196 1.68480 1.69227 1.69898 1.70138 1.71003 1.72610 1.73149 1.74023 1.74378 1.75556 1.77952 1.79342 1.80572 1.82771 1.83378 1.84238 1.85822 1.86631 1.87820 1.89033 1.90215 1.91021 1.91623 1.92161 1.93927 1.94456 1.95456 1.95488 1.96149 1.96954 1.97486 1.97611 1.98536 1.99381 2.00961 2.02620 2.02793 2.03673 2.04162 2.05273 2.05609 2.07207 2.07290 2.07816 2.08553 2.08848 2.09482 2.09682 2.10176 2.11033 2.11665 2.12379 2.12742 2.13807 2.14087 2.14722 2.14955 2.16027 2.16199 2.17543 2.18595 2.18869 2.19429 2.20291 2.21464 2.22089 2.23827 2.25915 2.25988 2.26642 2.27344 2.28784 2.29237 2.31462 2.32195 2.33292 2.33925 2.35930 2.36557 2.38187 2.38583 2.39880 2.41324 2.41999 2.43009 2.43436 2.43650 2.45711 2.46299 2.47609 2.49088 2.49352 2.50132 2.50981 2.51734 2.54027 2.54381 2.55663 2.56949 2.58285 2.59689 2.60551 2.62531 2.63885 2.65141 2.66292 2.67951 2.68165 2.69782 2.71765 2.73378 2.74534 2.75639 2.76874 2.78057 2.79632 2.79780 2.80142 2.81096 2.81639 2.82094 2.82771 2.83012 2.83804 2.85614 2.87423 2.87858 2.88184 2.88279 2.88511 2.89210 2.89869 2.90315 2.91779 2.92002 2.92195 2.92317 2.93019 2.93056 2.93837 2.95065 2.96288 2.96520 2.97177 2.98492 2.98910 3.00016 3.00398 3.01140 3.01386 3.02760 3.03967 3.05587 3.06367 3.06490 3.06866 3.08610 3.10690 3.11178 3.11800 3.13140 3.14538 3.15723 3.16021 3.19013 3.19152 3.20270 3.20641 3.21552 3.21736 3.23199 3.24551 3.26281 3.26640 3.26914 3.27377 3.28867 3.29607 3.30814 3.31053 3.31939 3.32557 3.33061 3.33593 3.34068 3.35924 3.36411 3.37297 3.39474 3.39866 3.40454 3.41312 3.41843 3.42336 3.43024 3.43314 3.44516 3.45357 3.46171 3.47462 3.48700 3.48928 3.50182 3.51230 3.52649 3.53164 3.53932 3.55175 3.55549 3.56581 3.56640 3.57493 3.57706 3.59900 3.61468 3.61763 3.63737 3.64026 3.65111 3.65969 3.66821 3.67975 3.69890 3.70710 3.72450 3.72723 3.73480 3.73742 3.75811 3.76217 3.76949 3.77376 3.77729 3.79286 3.81077 3.81336 3.82313 3.84208 3.85737 3.87104 3.88599 3.91135 3.95611 3.96138 3.97086 3.97958 4.00445 4.02703 4.03024 4.04239 4.06703 4.08889 4.10849 4.12733 4.14198 4.16839 4.17724 4.19423 4.19908 4.21219 4.21871 4.23927 4.23964 4.26693 4.27596 4.28089 4.28607 4.29244 4.29661 4.30042 4.31105 4.32502 4.33803 4.35557 4.36182 4.36253 4.36390 4.37565 4.38202 4.40258 4.40461 4.40921 4.42399 4.44178 4.44789 4.46482 4.47153 4.47897 4.48561 4.48887 4.49922 4.52591 4.54954 4.55582 4.56200 4.57320 4.58594 4.58982 4.60015 4.61325 4.62679 4.64568 4.65535 4.68752 4.74797 4.75329 4.77991 4.79315 4.80168 4.82031 4.85724 4.86427 4.87845 4.89806 4.90177 4.97652 4.99539 5.01877 5.03549 5.11005 5.11382 5.19193 5.20757 5.21804 5.22747 5.22920 5.23772 5.23835 5.24161 5.24345 5.26547 5.26955 5.28354 5.31689 5.32308 5.32914 5.32965 5.34255 5.35641 5.37796 5.38329 5.39266 5.40209 5.49455 5.52159 5.54476 5.58519 5.58742 5.62965 5.64056 5.67300 5.67329 5.70852 5.71085 5.81969 5.82109 5.84024 5.85831 5.86583 5.86634 5.88599 5.91280 5.92297 5.92941 5.93041 5.95764 5.98241 5.98952 5.99824 6.17994 6.18228 6.37031 6.37191 6.55769 6.55891 6.66002 6.66196 6.83766 6.83869 7.09486 7.09921 7.13893 7.14973 7.15281 7.16516 7.17423 7.20114 7.21199 7.22180 7.23452 7.23980 7.26971 7.27905 7.29895 7.30061 7.33143 7.33858 7.35103 7.35735 7.37917 7.38460 7.39582 7.41323 7.43143 7.44434 7.45693 7.46876 7.47957 7.48737 7.51255 7.52891 7.53844 7.54016 7.54345 7.58882 7.60978 7.62084 7.63144 7.64209 7.66434 7.70306 7.70870 7.74213 7.84336 7.86707 7.87222 7.90375 7.90959 7.91531 7.93109 7.93179 7.94020 7.95191 7.95285 7.97281 7.98592 8.04398 8.05258 8.06702 8.07233 8.08028 8.08863 8.22342 8.23230 8.27417 8.30699 8.32576 8.34435 8.38628 8.39826 8.44319 8.47670 8.49609 8.57226 8.61049 8.70330 8.89838 9.38584 9.38889 10.06249 10.07645 10.08273 14.42965 14.43032 14.49183 14.49193 14.53768 14.53824 15.01014 15.01206 15.08148 15.08286 23.97877 24.11642 24.12091 24.31178 24.31196 24.49252 24.95218 24.95316 24.99710 25.00375 25.35412 25.35718 25.43686 25.44072 25.79481 25.79845 26.12398 26.26039 26.37127 26.50022 26.80496 26.85038 28.13046 28.35387 28.44483 50.24561 50.24670 216.09356 216.11107 216.14346 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 Cl Cl Cl O O C C C 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 -0.678731 -0.716550 -0.703193 -0.682123 -0.679971 -0.188481 0.748896 0.637323 1.485589 -0.081989 -0.092502 -0.205544 -0.032970 -0.462847 -0.279352 -0.273081 -0.393207 0.299515 0.377517 -0.124749 -0.127084 0.145005 0.160349 0.146064 0.132752 0.130144 0.132290 0.130930 0.138320 0.138283 0.158383 0.142426 0.159616 0.159164 0.142382 0.157428 -0.00000 -0.4960 -3.2648 1.4569 3.6094 -133.1027 -145.0911 -136.7782 -1.1842 -3.0190 -10.2840 5.2213 -6.7671 1.5458 -1.1842 -3.0190 -10.2840 -33.8881 -29.2270 1.5060 17.1889 -60.3296 57.9247 -0.3872 -1.3534 23.5044 -6.7969 -6639.2465 -3677.6176 -1017.8915 33.2855 -87.4825 -79.8927 -70.1669 8.7886 4.0655 -1548.9302 -1299.3076 -796.2107 -183.2053 16.6086 15.5858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Methoxychlor CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.1339511 RMSD=1.490e-09 Dipole=-0.0892315,1.2666623,-0.6357155 Quadrupole=3.8921382,-5.8325918,1.9404536,0.4653867,1.7179198,-7.4491155 PG=C01 [X(C16H15Cl3O2)] 0 -1.6572200897 -2.8733944309 0.1750298499 0 0.2886721526 -1.9632488545 -1.8316170764 0 1.2132650935 -3.1485123944 0.666311239 0 -4.5507201923 2.7586194748 0.1874234892 0 4.9273949462 2.0634733266 0.2036052909 0 -0.0385123942 -0.6942132009 0.670232911 0 -1.2655710595 0.1811899429 0.4387042202 0 1.2761034059 0.0572000448 0.4933282475 0 -0.0542923953 -2.0737110529 -0.0600127911 0 -1.8253427537 0.4649668901 -0.8057295077 0 1.5141280734 0.8974954841 -0.5925042571 0 -1.8456939364 0.7843021139 1.5639664799 0 2.2838293272 -0.0680535569 1.4589810082 0 -2.9238447518 1.3171918186 -0.9352255099 0 2.7197127215 1.5834437458 -0.7333071426 0 -2.9308267842 1.6382415088 1.4545689254 0 3.4860373711 0.6111016101 1.3404916248 0 -3.481655183 1.9119775846 0.1979180799 0 3.7159014463 1.4392473276 0.2364828949 0 -5.160203519 3.0682707001 -1.0595676922 0 5.2241968728 2.9173000117 -0.8944554392 0 -0.0886747912 -0.9979409313 1.7188280989 0 -1.4269304676 0.0128527242 -1.7026659233 0 0.7493589185 1.0379197158 -1.3447383654 0 -1.4359818371 0.5828047857 2.5483967861 0 2.1254916586 -0.7116537248 2.3169198465 0 -3.3301841577 1.4997791755 -1.9206836414 0 2.8627255392 2.2252025754 -1.5918227137 0 -3.373762574 2.0996207765 2.3287330776 0 4.2626559535 0.5157724287 2.0894055761 0 -4.4560964684 3.565065996 -1.7367812829 0 -5.9792182494 3.7479391232 -0.8298262438 0 -5.5596128579 2.1699641626 -1.5438640566 0 5.2054477152 2.3695869741 -1.8434273027 0 6.2301889887 3.2932664809 -0.7152064857 0 4.5260322536 3.7604729679 -0.9459248966