Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization nuarimol CONF2 gas EM64L-G16RevC.01 15-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 81 81 564 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C17H12ClFN2O)] C1[X(C17H12ClFN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 302.6461031999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5662,1.3619,1.6924;5.0548,-1.3741,-1.571;.3281,.292,1.9982;-2.7025,-2.0989,-.7525;-1.7766,-3.151,1.1492;.0754,.083,.6304;1.4162,-.3446,.038;-.4304,1.379,-.0262;-.9342,-1.0406,.4401;2.6006,.1329,.593;1.4946,-1.1751,-1.074;-1.5978,2.0166,.4011;.2582,1.9866,-1.0723;-1.8621,-1.0871,-.5899;-.939,-2.1372,1.2949;3.8302,-.2107,.0552;2.717,-1.5243,-1.6279;-2.0581,3.1866,-.1789;-.1867,3.1585,-1.665;3.8712,-1.0375,-1.0502;-1.3481,3.7622,-1.2189;-2.6187,-3.0789,.1301;2.5713,.7831,1.4548;.5968,-1.5697,-1.5293;1.1677,1.5331,-1.4384;-.4857,.567,2.4335;-1.9352,-.2807,-1.3133;-.2416,-2.1971,2.1232;4.7483,.1566,.4932;2.7699,-2.1746,-2.4902;-2.9684,3.6424,.1852;.3806,3.595,-2.4757;-1.7072,4.6757,-1.6731;-3.3063,-3.9082,.0068; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2850988/Gau-39530.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2850988/" chk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/gas/CONF2/opt-b3lyp-pop #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 nuarimol CONF2 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7418 1.3363 1.4066 0.963 1.3254 1.3215 1.3231 1.324 1.5269 1.5384 1.5225 1.3924 1.3901 1.3971 1.392 1.3871 1.3904 1.3854 1.08 1.3867 1.0813 1.3846 1.3866 1.0802 1.0858 1.0845 1.381 1.0815 1.3794 1.0814 1.3846 1.0811 1.3829 1.0814 1.0815 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 109.2796 116.3619 116.4677 105.1393 110.4221 110.5053 111.0412 109.0959 110.5089 119.7505 121.8166 118.4077 121.9132 121.7233 116.3613 124.1345 120.4962 115.3273 121.0096 120.096 118.8943 121.3088 120.5334 118.1576 121.3201 116.3132 122.3633 122.1023 119.2025 118.6951 122.7418 116.2662 120.992 122.6025 116.6719 120.7256 119.0489 120.799 120.1516 118.7828 120.8641 120.3498 119.6988 119.6756 120.6255 120.0347 119.5532 120.4121 119.2828 119.276 121.4412 119.4392 119.7581 120.8027 126.4952 116.8044 116.7003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 179.9575 60.114 -62.4601 0.2234 -179.7372 -0.448 179.7062 0.4773 -179.4564 0.1033 179.9492 -30.6517 151.2072 88.7799 -89.3612 -149.1862 32.6728 -59.8481 119.5915 -176.0685 3.3711 62.724 -117.8364 147.0632 -35.406 -97.8149 79.7159 24.5398 -157.9294 -178.3303 1.5545 -0.1261 179.7587 178.0273 -2.1674 -0.1379 179.6675 -1.0037 179.6854 179.5283 0.2174 -179.6474 0.4658 -0.1783 179.9349 177.9312 -2.11 0.285 -179.7562 -178.3927 1.5384 -0.6537 179.2773 0.1524 -179.5775 -179.7337 0.5364 0.3679 179.708 -179.4419 -0.1018 -179.4886 0.544 -0.1453 179.8872 0.0685 -179.9694 179.9558 -0.0821 -179.8606 0.0863 -0.1288 179.818 179.6049 -0.3419 0.2613 -179.6855 0.0238 179.9497 179.9909 -0.0831 0.0134 -179.9117 -179.9483 0.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 586 A 564 A 905 586 1895.9263103069 34 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= 564 RedAO= T EigKep= 1.45D-06 NBF= 564 NBsUse= 559 1.00D-06 EigRej= 9.84D-07 NBFU= 559 Berny optimization. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00558 0.01013 0.01465 0.01469 0.01515 0.01628 0.02152 0.02215 0.02225 0.02237 0.02245 0.02248 0.02271 0.02276 0.02287 0.02294 0.02302 0.02304 0.02306 0.02314 0.02333 0.02352 0.02386 0.02507 0.02588 0.02702 0.02838 0.03488 0.07545 0.09211 0.09568 0.15324 0.15605 0.15919 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16019 0.16069 0.16577 0.18095 0.20538 0.21440 0.22003 0.22057 0.22749 0.23038 0.23208 0.23341 0.23966 0.24055 0.24805 0.24998 0.25536 0.28275 0.29104 0.30208 0.32376 0.34309 0.35378 0.35457 0.35550 0.35810 0.35815 0.35824 0.35829 0.35853 0.35961 0.36001 0.37106 0.39227 0.41425 0.43297 0.43698 0.44198 0.44363 0.45712 0.45961 0.47385 0.47783 0.48010 0.48226 0.48365 0.48962 0.49203 0.54608 0.54851 0.56375 0.56766 0.57429 0.59634 0.61730 -5.40872229e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.35378 2.56033 2.71350 1.82393 2.52677 2.51967 2.52132 2.52518 2.90371 2.92677 2.89808 2.64347 2.64046 2.65419 2.64524 2.63243 2.63896 2.63085 2.04292 2.63367 2.04537 2.62780 2.63160 2.04278 2.05234 2.05010 2.61906 2.04613 2.61673 2.04574 2.62958 2.04542 2.62701 2.04756 2.04762 2.05170 1.89449 2.02664 2.02745 1.83031 1.91804 1.91697 1.94482 1.91309 1.93771 2.08495 2.12415 2.07336 2.13761 2.11656 2.02901 2.16401 2.09883 2.01965 2.10982 2.08283 2.09051 2.11267 2.10148 2.06904 2.12201 2.02379 2.13738 2.13190 2.07388 2.07741 2.14123 2.03121 2.11073 2.14018 2.04532 2.09766 2.07125 2.12221 2.08973 2.06835 2.12266 2.09215 2.08828 2.08491 2.10999 2.09470 2.08706 2.10143 2.07630 2.07598 2.13090 2.08510 2.08923 2.10886 2.21116 2.03658 2.03545 3.11811 1.02590 -1.11071 0.00276 -3.13328 -0.00677 3.13641 0.00859 -3.14062 0.00120 3.14121 -0.53447 2.64853 1.53978 -1.56040 -2.59148 0.59153 -1.02823 2.11562 -3.04930 0.09455 1.09605 -2.04328 2.56832 -0.61501 -1.71269 1.38716 0.44341 -2.73992 -3.10300 0.04595 -0.00161 -3.13584 3.09640 -0.04528 -0.00405 3.13745 -0.00456 3.14149 3.13488 -0.00225 3.14012 -0.00150 0.00066 -3.14097 3.10742 -0.03998 0.00585 -3.14156 -3.11502 0.03441 -0.01184 3.13759 0.00583 -3.13441 3.14004 -0.00020 0.00528 3.13817 -3.13622 -0.00333 -3.13447 0.00610 0.00289 -3.13972 0.00028 3.14140 -3.14128 -0.00016 3.14034 -0.00460 -0.00258 3.13567 3.13736 -0.00089 0.00431 -3.13394 -0.00184 3.14021 3.14079 -0.00035 0.00030 3.14144 -3.14082 0.00032 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00003 0.00003 -0.00009 0.00006 -0.00000 -0.00008 0.00005 0.00005 0.00001 -0.00000 -0.00001 0.00007 -0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00013 0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00009 0.00002 0.00007 0.00007 0.00012 0.00006 0.00003 0.00017 0.00015 0.00013 0.00011 -0.00019 -0.00014 -0.00027 -0.00022 -0.00030 -0.00025 0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00015 -0.00008 -0.00013 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00006 0.00009 0.00001 0.00004 -0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00012 0.00010 0.00005 0.00003 0.00006 0.00002 0.00007 0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00006 -0.00005 -0.00002 -0.00000 0.00001 -0.00002 0.00004 0.00001 0.00006 0.00000 -0.00001 0.00009 0.00003 0.00007 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00006 0.00005 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00005 -0.00000 -0.00004 -0.00002 -0.00008 -0.00005 0.00018 -0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00008 0.00009 -0.00001 0.00008 -0.00010 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00002 0.00005 -0.00007 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00041 0.00026 0.00032 0.00001 -0.00010 0.00003 -0.00023 0.00006 0.00006 -0.00006 0.00019 0.00006 -0.00008 0.00004 -0.00011 0.00015 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00008 -0.00012 0.00002 -0.00001 -0.00006 -0.00009 0.00015 0.00011 -0.00004 -0.00004 0.00010 0.00009 0.00003 0.00006 -0.00011 -0.00008 -0.00009 0.00009 -0.00006 0.00013 0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00006 -0.00000 0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00006 0.00007 -0.00011 -0.00011 -0.00009 0.00001 -0.00009 0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00000 0.00005 -0.00000 0.00005 -0.00001 0.00006 -0.00001 0.00005 0.00010 0.00004 0.00001 -0.00006 -0.00001 -0.00003 0.00005 0.00000 0.00005 -0.00004 -0.00004 0.00006 -0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00006 0.00006 0.00000 0.00000 -0.00001 -0.00000 -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 -0.00001 0.00003 -0.00000 -0.00011 -0.00002 -0.00006 0.00010 0.00001 0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00013 -0.00012 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00004 -0.00006 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00043 0.00039 0.00035 -0.00001 -0.00014 0.00003 -0.00021 0.00004 0.00006 -0.00005 0.00020 0.00010 0.00001 0.00006 -0.00003 0.00022 0.00013 0.00009 0.00002 0.00018 0.00011 0.00005 -0.00001 -0.00016 -0.00015 -0.00033 -0.00031 -0.00015 -0.00014 -0.00002 -0.00003 0.00007 0.00006 0.00001 0.00004 -0.00008 -0.00005 -0.00025 0.00001 -0.00019 0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00001 0.00016 0.00000 0.00015 -0.00004 -0.00006 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00018 0.00017 -0.00006 -0.00007 -0.00003 0.00003 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00005 0.00002 0.00006 0.00004 -0.00001 -0.00002 -0.00006 3.35377 2.56030 2.71355 1.82393 2.52681 2.51963 2.52128 2.52525 2.90370 2.92680 2.89808 2.64346 2.64046 2.65421 2.64524 2.63237 2.63901 2.63085 2.04292 2.63366 2.04537 2.62779 2.63161 2.04277 2.05233 2.05010 2.61906 2.04613 2.61674 2.04574 2.62957 2.04542 2.62700 2.04756 2.04762 2.05170 1.89448 2.02667 2.02744 1.83020 1.91802 1.91691 1.94491 1.91310 1.93779 2.08492 2.12418 2.07336 2.13759 2.11661 2.02898 2.16414 2.09871 2.01964 2.10982 2.08284 2.09050 2.11267 2.10146 2.06906 2.12202 2.02376 2.13739 2.13192 2.07388 2.07739 2.14122 2.03122 2.11072 2.14019 2.04537 2.09760 2.07125 2.12221 2.08973 2.06836 2.12264 2.09215 2.08830 2.08490 2.10998 2.09470 2.08706 2.10143 2.07631 2.07598 2.13089 2.08509 2.08923 2.10887 2.21114 2.03661 2.03544 3.11853 1.02629 -1.11037 0.00275 -3.13342 -0.00674 3.13619 0.00863 -3.14056 0.00115 3.14140 -0.53437 2.64854 1.53984 -1.56044 -2.59126 0.59166 -1.02815 2.11564 -3.04913 0.09466 1.09610 -2.04330 2.56816 -0.61516 -1.71302 1.38684 0.44326 -2.74005 -3.10302 0.04592 -0.00154 -3.13578 3.09641 -0.04524 -0.00413 3.13741 -0.00481 3.14150 3.13469 -0.00218 3.14016 -0.00148 0.00063 -3.14101 3.10743 -0.03982 0.00585 -3.14141 -3.11506 0.03435 -0.01186 3.13755 0.00582 -3.13443 3.14003 -0.00022 0.00532 3.13820 -3.13622 -0.00334 -3.13429 0.00627 0.00283 -3.13979 0.00025 3.14143 -3.14130 -0.00012 3.14034 -0.00463 -0.00257 3.13565 3.13734 -0.00087 0.00430 -3.13391 -0.00183 3.14026 3.14081 -0.00029 0.00034 3.14143 -3.14083 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001010 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.685190e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7747 1.3549 1.4359 0.9652 1.3371 1.3334 1.3342 1.3363 1.5366 1.5488 1.5336 1.3989 1.3973 1.4045 1.3998 1.393 1.3965 1.3922 1.0811 1.3937 1.0824 1.3906 1.3926 1.081 1.0861 1.0849 1.3859 1.0828 1.3847 1.0826 1.3915 1.0824 1.3902 1.0835 1.0836 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.5465 116.1181 116.1642 104.8691 109.8956 109.8341 111.4297 109.612 111.0229 119.4587 121.705 118.7947 122.4758 121.2702 116.2539 123.9889 120.2539 115.7175 120.8838 119.3376 119.7772 121.0472 120.4058 118.547 121.5823 115.9546 122.4627 122.1486 118.8245 119.027 122.6834 116.38 120.9358 122.623 117.1882 120.1873 118.6738 121.5935 119.7326 118.5077 121.6192 119.8712 119.6498 119.4566 120.8936 120.0173 119.5794 120.4033 118.9634 118.9448 122.0915 119.4676 119.7038 120.8286 126.6902 116.6874 116.6224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 178.6543 58.7799 -63.6392 0.1579 -179.5235 -0.3882 179.703 0.4919 -179.9444 0.069 179.9779 -30.6231 151.7497 88.2228 -89.4045 -148.4807 33.892 -58.9134 121.216 -174.7123 5.4171 62.799 -117.0716 147.1541 -35.2375 -98.1302 79.4783 25.4058 -156.9858 -177.7888 2.6327 -0.0922 -179.6707 177.4104 -2.5946 -0.2321 179.7628 -0.2614 179.9943 179.6153 -0.1291 179.9158 -0.086 0.0375 -179.9643 178.042 -2.2908 0.3349 -179.9979 -178.4776 1.9714 -0.6785 179.7705 0.3343 -179.5883 179.9109 -0.0117 0.3026 179.8041 -179.6924 -0.191 -179.592 0.3495 0.1658 -179.8927 0.016 179.9892 -179.9821 -0.009 179.928 -0.2635 -0.148 179.6605 179.7575 -0.051 0.2471 -179.5615 -0.1053 179.9206 179.9541 -0.02 0.0174 179.9912 -179.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413545347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5662,1.3619,1.6924;5.0548,-1.3742,-1.571;.3281,.292,1.9982;-2.7025,-2.0989,-.7525;-1.7766,-3.151,1.1492;.0754,.083,.6304;1.4162,-.3446,.038;-.4304,1.379,-.0262;-.9342,-1.0406,.4401;2.6006,.1329,.593;1.4946,-1.1751,-1.0741;-1.5978,2.0166,.4011;.2582,1.9866,-1.0723;-1.8621,-1.0871,-.5899;-.939,-2.1372,1.2949;3.8302,-.2107,.0552;2.717,-1.5243,-1.6279;-2.0581,3.1866,-.1789;-.1867,3.1585,-1.665;3.8712,-1.0375,-1.0502;-1.3481,3.7623,-1.2189;-2.6187,-3.0789,.1301;2.5713,.7831,1.4548;.5968,-1.5697,-1.5293;1.1677,1.5331,-1.4384;-.4857,.567,2.4334;-1.9352,-.2807,-1.3133;-.2416,-2.1971,2.1232;4.7483,.1566,.4932;2.7699,-2.1746,-2.4902;-2.9684,3.6424,.1852;.3806,3.595,-2.4757;-1.7072,4.6757,-1.6731;-3.3063,-3.9081,.0068; 0.000000 8.730223 0.000000 3.100880 6.152835 0.000000 4.239515 7.833985 4.739914 0.000000 4.613579 7.564768 4.123649 2.362305 0.000000 3.121216 5.635946 1.406562 3.793392 3.762709 0.000000 4.637803 4.109558 2.330596 4.545990 4.393732 1.526910 0.000000 2.741492 6.328826 2.419749 4.217368 4.869831 1.538403 2.526837 0.000000 3.162904 6.326498 2.407655 2.380967 2.380392 1.522519 2.484069 2.515150 0.000000 5.423586 3.602430 2.676581 5.908782 5.500275 2.525921 1.392408 3.335130 3.727630 0.000000 5.529953 3.600228 3.598851 4.309604 4.421342 2.549897 1.390125 3.365592 2.865314 2.390180 0.000000 1.741779 7.722974 3.038778 4.414565 5.224512 2.567323 3.845967 1.397143 3.128626 4.605640 4.682540 0.000000 4.001410 5.878013 3.507803 5.055655 5.955734 2.560529 2.829878 1.391984 3.587935 3.419997 3.394864 2.369964 0.000000 3.420841 6.992062 3.660136 1.325351 2.700279 2.571383 3.419450 2.906755 1.387051 4.775236 3.392606 3.268716 3.765098 0.000000 3.879435 6.687397 2.828592 2.702404 1.323119 2.529787 3.215597 3.790498 1.390390 4.263126 3.529851 4.299633 4.903326 2.346724 0.000000 6.787365 2.344752 4.036435 6.847905 6.424843 3.809926 2.417787 4.548266 4.851460 1.385387 2.767702 5.877447 4.342689 5.795384 5.290856 0.000000 6.875086 2.343329 4.706782 5.519733 5.527312 3.828939 2.420463 4.571696 4.223952 2.773418 1.386656 5.939025 4.322092 4.715580 4.720613 2.407756 0.000000 2.662536 8.563478 4.337335 5.355500 6.481392 3.852197 4.958582 2.437261 4.417661 5.623591 5.696326 1.384625 2.757496 4.297895 5.636261 6.802172 6.862508 0.000000 4.490241 6.930176 4.679873 5.899413 7.089295 3.846615 4.212037 2.431391 4.756373 4.692766 4.685755 2.750321 1.386582 4.689159 6.113238 5.517840 5.510098 2.389963 0.000000 7.397278 1.336254 4.859403 6.665493 6.418911 4.299736 2.773310 5.039024 5.031214 2.384182 2.380680 6.429930 4.711624 5.751967 5.463200 1.380979 1.379433 7.332083 5.869487 0.000000 3.964934 8.216114 5.020156 6.033693 7.320149 4.356966 5.107580 2.818580 5.098133 5.661058 5.699092 2.394577 2.398895 4.916898 6.425720 6.650052 6.681300 1.384606 1.382938 7.092768 0.000000 4.707937 8.042625 4.851414 1.321511 1.323965 4.184073 4.875011 4.968583 2.662407 6.145819 4.689822 5.203831 5.948306 2.249086 2.250561 7.058403 5.829037 6.298167 6.931340 6.905075 7.087746 0.000000 5.175467 4.469605 2.359713 6.402362 5.871465 2.720103 2.147839 3.399780 4.079674 1.079957 3.374700 4.473626 3.631144 5.228065 4.568931 2.128727 3.853278 5.466012 4.794004 3.358462 5.602305 6.603453 0.000000 5.383229 4.462499 3.997700 3.430597 3.912595 2.769065 2.151465 3.465510 2.550045 3.379096 1.081252 4.626521 3.601534 2.676156 3.264486 3.848710 2.122965 5.612088 4.794651 3.351797 5.684124 3.920631 4.282430 0.000000 4.875758 4.855871 3.749019 5.351633 6.107777 2.752343 2.401446 2.138148 3.817110 2.853115 2.752040 3.356406 1.080199 4.094455 5.037794 3.515792 3.432713 3.837516 2.127853 3.750664 3.368490 6.169890 3.301989 3.156176 0.000000 2.347261 7.106463 0.963016 4.708654 4.139965 1.949435 3.191670 2.590836 2.599831 3.619534 4.388552 2.732862 3.854753 3.710915 2.968947 4.988819 5.578996 4.019807 4.858278 5.804579 4.928763 4.811230 3.217071 4.630489 4.319492 0.000000 3.482884 7.079767 4.051712 2.051622 3.785195 2.820077 3.614150 2.583773 2.157268 4.937470 3.552626 2.886248 3.163851 1.085783 3.352844 5.926056 4.825840 3.650268 3.874218 5.861463 4.086464 3.221910 5.394668 2.849482 3.596308 4.105824 0.000000 4.272741 6.509730 2.556466 3.786181 2.053030 2.743687 3.244717 4.176642 2.156405 3.980964 3.779071 4.749748 5.288145 3.349468 1.084479 4.980131 4.824566 6.130546 6.560207 5.322615 6.921536 3.225029 4.152104 3.799694 5.346480 2.792158 4.283745 0.000000 7.509548 2.588053 4.671363 7.883714 7.344723 4.675452 3.400176 5.346280 5.807492 2.150157 3.849131 6.613724 5.095147 6.812984 6.184587 1.081472 3.383794 7.480644 6.166291 2.139395 7.286841 8.054397 2.461032 4.930054 4.294915 5.597148 6.937142 5.752878 0.000000 7.646903 2.589735 5.673783 5.742119 5.905006 4.700497 3.401901 5.379703 4.857232 3.854771 2.151908 6.708387 5.063063 5.123372 5.299380 3.385303 1.081383 7.575939 6.153415 2.140015 7.336254 6.059766 4.934604 2.451778 4.173758 6.508280 5.206720 5.509326 4.271900 0.000000 2.762908 9.624024 5.037738 5.823438 6.964152 4.704479 5.928084 3.407173 5.112047 6.595172 6.686714 2.137333 3.838463 4.918559 6.225213 7.815649 7.893342 1.081103 3.375705 8.378977 2.147332 6.730607 6.362024 6.543413 4.918551 4.547089 4.324734 6.729824 8.473048 8.597821 0.000000 5.571612 6.881776 5.561272 6.700415 7.956229 4.698351 4.786535 3.401145 5.631958 5.131377 5.095005 3.831607 2.138026 5.523367 6.986841 5.726120 5.690695 3.374846 1.081391 5.972922 2.143831 7.767065 5.306070 5.255132 2.438624 5.832521 4.662103 7.421898 6.301810 6.244761 4.277636 0.000000 4.800561 9.073955 6.069422 6.908986 8.320322 5.438459 6.155242 3.900073 6.143240 6.658058 6.696468 3.374190 3.384541 5.865765 7.470931 7.584699 7.616790 2.138530 2.148022 8.009212 1.081514 8.013557 6.575864 6.658442 4.265722 5.936081 4.974698 7.987199 8.172431 8.224301 2.472159 2.484183 0.000000 5.582369 8.878026 5.900472 2.052867 2.053897 5.268232 5.916249 6.018839 3.746653 7.180871 5.629106 6.178735 6.972684 3.224928 3.224871 8.037616 6.680967 7.206120 7.903479 7.802229 8.010729 1.084250 7.658330 4.802319 7.191085 5.819943 4.096424 4.098746 9.035226 6.794092 7.560173 8.720820 8.891667 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1629,-.2132,1.0881;-5.454,-.3584,-.3063;.222,.0702,2.0296;1.665,2.5921,-1.7154;.9004,3.7124,.2188;.0878,.0615,.6295;-1.4154,-.0183,.3734;.8158,-1.153,.028;.6265,1.355,.034;-2.2372,-.6779,1.2836;-1.9935,.5195,-.7707;2.1882,-1.3509,.1996;.139,-2.1213,-.7081;1.2415,1.4441,-1.2061;.4763,2.5599,.7114;-3.5994,-.7957,1.0601;-3.3542,.4057,-1.0121;2.8516,-2.4437,-.3321;.7859,-3.2226,-1.2476;-4.1403,-.2499,-.0874;2.1463,-3.3866,-1.0606;1.4757,3.6688,-.9729;-1.8162,-1.1094,2.1796;-1.3884,1.0434,-1.4976;-.924,-2.0143,-.8681;1.156,.1192,2.2592;1.4018,.5599,-1.8155;-.0036,2.5931,1.6833;-4.2356,-1.3028,1.7726;-3.7972,.8309,-1.9023;3.9155,-2.553,-.174;.2195,-3.9498,-1.8132;2.6637,-4.2401,-1.4771;1.8239,4.6113,-1.3805; 0.3561033 0.2237644 0.1661770 -101.57853 -24.70120 -19.14586 -14.32661 -14.32581 -10.27654 -10.27136 -10.25905 -10.24384 -10.23122 -10.22947 -10.21694 -10.20673 -10.20521 -10.20211 -10.20088 -10.20042 -10.19825 -10.19707 -10.19405 -10.19353 -10.19287 -9.49415 -7.25834 -7.24912 -7.24860 -1.24634 -1.06625 -1.00703 -0.92488 -0.90656 -0.89042 -0.86703 -0.83792 -0.79509 -0.77683 -0.77412 -0.76133 -0.71049 -0.67588 -0.66259 -0.64589 -0.64361 -0.62403 -0.60711 -0.56743 -0.56233 -0.55289 -0.53324 -0.53143 -0.51768 -0.50182 -0.49095 -0.48646 -0.48243 -0.47090 -0.46674 -0.45503 -0.45019 -0.44021 -0.43183 -0.42998 -0.42084 -0.41624 -0.40858 -0.39823 -0.38597 -0.37870 -0.37339 -0.36303 -0.36183 -0.34206 -0.33358 -0.32966 -0.30422 -0.28809 -0.28595 -0.27834 -0.27235 -0.26285 -0.26275 -0.05982 -0.04687 -0.04587 -0.04247 -0.02860 -0.02664 -0.00995 -0.00293 0.00595 0.01471 0.01642 0.02557 0.02618 0.03064 0.03101 0.03825 0.04464 0.04737 0.05419 0.05946 0.06196 0.06319 0.07126 0.07346 0.08103 0.08307 0.09070 0.09352 0.09850 0.09994 0.10255 0.10749 0.10926 0.11492 0.11507 0.11701 0.11958 0.12575 0.13070 0.13384 0.13587 0.14025 0.14123 0.14279 0.14648 0.15011 0.15653 0.15837 0.16228 0.16555 0.16871 0.17216 0.17410 0.17960 0.18059 0.18531 0.18621 0.18787 0.19114 0.19309 0.19777 0.19848 0.20186 0.20327 0.20704 0.20968 0.21200 0.21235 0.21912 0.22246 0.22436 0.22626 0.23063 0.23383 0.23843 0.24116 0.24549 0.24686 0.25102 0.25216 0.25441 0.25759 0.26041 0.26441 0.26700 0.27034 0.27276 0.27768 0.28086 0.28314 0.28691 0.29008 0.29394 0.29689 0.30096 0.30430 0.30702 0.31435 0.31724 0.32295 0.32982 0.33475 0.33575 0.34173 0.34444 0.35589 0.36055 0.36283 0.36795 0.36928 0.37429 0.38042 0.38665 0.39032 0.40136 0.40374 0.41479 0.42047 0.42898 0.43073 0.44833 0.45006 0.45991 0.47679 0.48856 0.49700 0.50599 0.51028 0.51682 0.52228 0.52541 0.53204 0.54114 0.55222 0.55447 0.56198 0.56442 0.57311 0.57717 0.57955 0.58213 0.58795 0.59591 0.60163 0.60942 0.61101 0.61341 0.62492 0.63287 0.63704 0.63807 0.64797 0.65269 0.66174 0.66463 0.66626 0.67322 0.68023 0.68288 0.69369 0.69792 0.70036 0.70532 0.70972 0.71813 0.72075 0.72312 0.72796 0.72986 0.74071 0.74422 0.75678 0.75903 0.76952 0.77838 0.78825 0.79348 0.80181 0.80901 0.81210 0.82087 0.83472 0.83696 0.84454 0.84849 0.85471 0.86720 0.87536 0.87831 0.88247 0.89012 0.89462 0.90281 0.90975 0.91523 0.92545 0.93057 0.93797 0.94306 0.94599 0.95515 0.96178 0.96451 0.97563 0.97958 0.98904 0.99653 1.01086 1.01218 1.02224 1.03300 1.04720 1.05237 1.05465 1.06166 1.06997 1.07245 1.09445 1.10406 1.10675 1.11003 1.12481 1.13389 1.13821 1.15202 1.15446 1.18094 1.18475 1.18764 1.20628 1.21394 1.23260 1.24918 1.25267 1.27727 1.28749 1.30015 1.30315 1.33113 1.35221 1.36837 1.37366 1.39078 1.39946 1.41315 1.41721 1.44051 1.44325 1.44749 1.47349 1.48356 1.49549 1.50297 1.50850 1.51631 1.52351 1.54249 1.54898 1.55569 1.55741 1.56919 1.57353 1.58145 1.59188 1.60063 1.60609 1.61050 1.61584 1.63257 1.63983 1.65065 1.66580 1.67377 1.68988 1.69086 1.70698 1.71856 1.72980 1.73198 1.73950 1.75350 1.75671 1.77431 1.77911 1.79810 1.80543 1.81491 1.81800 1.83764 1.84208 1.85108 1.87717 1.89099 1.89630 1.89814 1.90425 1.91514 1.92955 1.94553 1.94779 1.96149 1.96544 1.96987 1.97846 1.98519 1.99384 2.00290 2.00937 2.01841 2.03755 2.05215 2.05676 2.07625 2.08278 2.09532 2.09813 2.10429 2.12349 2.14051 2.15862 2.17331 2.20201 2.21770 2.23781 2.25175 2.25663 2.28578 2.31003 2.32029 2.32690 2.32899 2.33496 2.33755 2.34314 2.35670 2.38237 2.39978 2.41232 2.42022 2.43732 2.45160 2.45777 2.47083 2.49862 2.52332 2.55905 2.57087 2.61175 2.62167 2.63972 2.64342 2.66117 2.68305 2.68491 2.69481 2.70154 2.71113 2.71962 2.72476 2.73172 2.74143 2.74357 2.76075 2.76712 2.77576 2.78630 2.79121 2.79648 2.80817 2.81769 2.81975 2.83366 2.84627 2.85073 2.86147 2.86556 2.88770 2.89501 2.89712 2.91097 2.92753 2.93947 2.94929 2.95044 2.96722 2.97255 3.00079 3.03331 3.04725 3.06223 3.08723 3.09273 3.11560 3.12985 3.15982 3.16639 3.21049 3.22067 3.23922 3.24811 3.28891 3.33646 3.35390 3.38282 3.40682 3.44348 3.44630 3.45689 3.49164 3.50831 3.54427 3.57861 3.60739 3.62891 3.63387 3.67879 3.68362 3.69298 3.75609 3.77973 3.79376 3.82232 3.85767 3.87983 3.92669 3.93338 3.96859 3.99225 3.99350 4.02679 4.06416 4.12970 4.14819 4.16386 4.17082 4.19659 4.21293 4.33881 4.41023 4.42896 4.51175 4.83741 4.85345 4.88300 4.96799 5.18026 5.30378 5.47001 5.70560 6.32598 6.43791 6.75554 9.85000 23.53246 23.62531 23.78856 23.82927 23.92075 23.95330 23.97247 23.97694 23.98206 24.02335 24.05950 24.09003 24.09807 24.11409 24.12600 24.19278 24.20807 26.00284 26.37578 26.77743 35.64697 35.68295 49.98756 66.79281 215.85783 1-A. 1.0349 -3.5872 -0.4777 3.7639 -139.5173 -134.0633 -133.7621 -6.0102 1.5097 2.3307 -3.7364 1.7176 2.0188 -6.0102 1.5097 2.3307 59.5585 -58.1832 24.4195 5.8253 -17.8599 17.1309 -23.9317 -9.9735 -24.2206 20.2356 -5015.8689 -3110.5836 -993.3900 -71.0383 -15.0590 -30.8895 -3.7802 76.6437 24.9236 -1207.0256 -898.7160 -665.4745 -6.6362 -30.7421 -6.0487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5777,1.4031,1.7451;5.0992,-1.3452,-1.5769;.3235,.2782,2.0154;-2.7344,-2.1262,-.7546;-1.7959,-3.1766,1.1711;.071,.0707,.6172;1.4256,-.3569,.0311;-.4352,1.3847,-.0277;-.9487,-1.0602,.4348;2.6066,.1251,.6054;1.5117,-1.1792,-1.0953;-1.5961,2.042,.4116;.2492,1.9821,-1.0926;-1.8819,-1.1081,-.5983;-.9502,-2.1532,1.3039;3.8484,-.2063,.0704;2.7465,-1.5151,-1.6473;-2.0503,3.2218,-.1675;-.1904,3.1622,-1.6871;3.8938,-1.0202,-1.0505;-1.3436,3.786,-1.2251;-2.6477,-3.1076,.1439;2.5504,.7576,1.4803;.6147,-1.5697,-1.5583;1.1481,1.5107,-1.4645;-.4948,.5714,2.435;-1.9543,-.3025,-1.3232;-.2505,-2.1926,2.132;4.7699,.1549,.5095;2.8241,-2.1539,-2.5179;-2.9506,3.6884,.2111;.372,3.5887,-2.5093;-1.6974,4.7047,-1.6779;-3.3391,-3.9367,.0286; 0.000000 8.804761 0.000000 3.123418 6.192519 0.000000 4.327734 7.915313 4.775503 0.000000 4.681277 7.645138 4.140076 2.385908 0.000000 3.172276 5.665803 1.435922 3.818232 3.786424 0.000000 4.696959 4.130146 2.356970 4.588441 4.430411 1.536575 0.000000 2.780902 6.362530 2.444222 4.259300 4.908559 1.548777 2.549265 0.000000 3.230804 6.380096 2.430669 2.395825 2.395673 1.533599 2.508962 2.540630 0.000000 5.459760 3.624548 2.687752 5.953530 5.532015 2.536154 1.398865 3.352526 3.751546 0.000000 5.608819 3.623517 3.634846 4.363781 4.479579 2.563227 1.397271 3.391645 2.899814 2.406686 0.000000 1.774746 7.762355 3.060704 4.475480 5.277314 2.589881 3.876788 1.404538 3.169019 4.623211 4.722772 0.000000 4.047130 5.901532 3.545271 5.088705 5.993271 2.570766 2.849091 1.399800 3.608792 3.448007 3.404016 2.381502 0.000000 3.504532 7.053372 3.690185 1.337107 2.723452 2.584762 3.449652 2.938129 1.393021 4.807939 3.430537 3.320319 3.786197 0.000000 3.935859 6.748846 2.835542 2.724278 1.334226 2.541676 3.239006 3.815105 1.396475 4.281271 3.572914 4.337372 4.927756 2.361976 0.000000 6.832982 2.361175 4.054955 6.906553 6.472436 3.826776 2.427813 4.570534 4.886127 1.392184 2.786659 5.900292 4.369880 5.839261 5.323386 0.000000 6.954936 2.359882 4.743645 5.586699 5.598029 3.847160 2.429683 4.599419 4.265772 2.790033 1.393677 5.979095 4.332909 4.763226 4.773095 2.424347 0.000000 2.691396 8.599948 4.366328 5.423506 6.541868 3.878815 4.992756 2.450118 4.462198 5.645602 5.737302 1.390571 2.771347 4.354521 5.680310 6.826611 6.901922 0.000000 4.535818 6.950454 4.721291 5.942173 7.136361 3.864684 4.236431 2.444031 4.786004 4.722535 4.700485 2.763290 1.392584 4.720386 6.146313 5.545031 5.522988 2.402510 0.000000 7.454425 1.354867 4.881879 6.726427 6.477557 4.311031 2.775280 5.056666 5.065374 2.389698 2.387867 6.453975 4.722167 5.794095 5.503758 1.385948 1.384714 7.355716 5.880356 0.000000 4.002901 8.243985 5.058204 6.091843 7.377298 4.381680 5.139049 2.832942 5.137757 5.688304 5.729080 2.405095 2.410132 4.963343 6.467239 6.676366 6.708831 1.391516 1.390155 7.110627 0.000000 4.786991 8.129067 4.877954 1.333353 1.336270 4.209153 4.916399 5.010521 2.676421 6.186349 4.749209 5.262660 5.985494 2.266136 2.266735 7.114937 5.902722 6.365155 6.978635 6.969611 7.148195 0.000000 5.175353 4.501627 2.339928 6.421913 5.870615 2.713690 2.146487 3.403044 4.079373 1.081064 3.385798 4.470428 3.662600 5.238992 4.556130 2.145173 3.871092 5.472955 4.829722 3.371986 5.626148 6.614107 0.000000 5.471854 4.490184 4.033721 3.488874 3.980301 2.778330 2.157486 3.489035 2.583846 3.394328 1.082363 4.670356 3.600794 2.714342 3.313820 3.868896 2.134379 5.656396 4.801626 3.363427 5.712233 3.988190 4.289104 0.000000 4.918792 4.876456 3.782672 5.367082 6.130605 2.750827 2.408599 2.141746 3.822716 2.886339 2.739278 3.366411 1.080994 4.097486 5.048851 3.548961 3.426836 3.852251 2.137457 3.757071 3.382782 6.190617 3.347355 3.127650 0.000000 2.346570 7.145686 0.965182 4.739882 4.163815 1.968528 3.213694 2.594146 2.620799 3.628346 4.421860 2.733005 3.871387 3.734380 2.984971 5.005909 5.614619 4.027035 4.878185 5.825917 4.944766 4.839317 3.196752 4.664881 4.334384 0.000000 3.565388 7.134644 4.083110 2.063450 3.808783 2.829509 3.641476 2.613939 2.162291 4.970252 3.582342 2.938462 3.182460 1.086052 3.366696 5.968431 4.865436 3.710234 3.904890 5.898277 4.135066 3.240588 5.410666 2.874107 3.596207 4.125209 0.000000 4.300562 6.564576 2.539267 3.808809 2.068771 2.742365 3.254717 4.182754 2.156532 3.983151 3.814199 4.764646 5.298721 3.360459 1.084864 4.999687 4.870806 6.151640 6.577506 5.355240 6.943293 3.246016 4.119933 3.841239 5.348396 2.791227 4.291110 0.000000 7.554594 2.590676 4.696090 7.944574 7.392307 4.700842 3.416884 5.375261 5.846742 2.165640 3.869207 6.640483 5.132428 6.860674 6.219141 1.082767 3.396237 7.508559 6.202664 2.140502 7.319054 8.111609 2.496374 4.951315 4.341825 5.621176 6.984407 5.774763 0.000000 7.746250 2.591388 5.720005 5.831598 5.999956 4.728275 3.417948 5.417122 4.914139 3.872406 2.167083 6.762028 5.076169 5.188947 5.371339 3.397207 1.082560 7.627684 6.167469 2.140693 7.370422 6.159181 4.953454 2.478642 4.165020 6.555327 5.261913 5.574631 4.275610 0.000000 2.777514 9.660904 5.060129 5.898230 7.027294 4.731054 5.962130 3.419256 5.158101 6.613185 6.731358 2.141401 3.853532 4.980281 6.270574 7.836733 7.936366 1.082388 3.390977 8.402871 2.157439 6.803058 6.360884 6.594633 4.934494 4.548892 4.390215 6.750295 8.495882 8.655976 0.000000 5.619301 6.896349 5.606654 6.737128 8.000868 4.716107 4.809446 3.415752 5.658910 5.166298 5.102002 3.846717 2.145457 5.548981 7.018377 5.756911 5.694673 3.389062 1.083522 5.981084 2.152008 7.810100 5.355067 5.250921 2.451966 5.856683 4.686124 7.439920 6.343908 6.244177 4.295281 0.000000 4.836486 9.099770 6.108892 6.970582 8.380973 5.465228 6.188114 3.916476 6.185221 6.686551 6.727336 3.386202 3.397690 5.915011 7.515307 7.611195 7.644227 2.145851 2.156503 8.026831 1.083556 8.077941 6.602807 6.687887 4.283032 5.953654 5.026311 8.011328 8.204331 8.257677 2.484214 2.493802 0.000000 5.660388 8.972103 5.926867 2.063236 2.065099 5.294783 5.959674 6.062465 3.762131 7.223733 5.691885 6.239366 7.011836 3.243107 3.242559 8.098024 6.760763 7.276282 7.953181 7.873114 8.074326 1.085715 7.670119 4.873756 7.213807 5.848391 4.117339 4.123809 9.095508 6.902802 7.637194 8.766112 8.959962 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1978,-.2604,1.1244;-5.4933,-.3573,-.2821;.2311,.0867,2.0375;1.696,2.6166,-1.7386;.9405,3.7409,.2255;.0854,.0723,.6091;-1.4305,.0011,.3681;.8111,-1.1615,.0177;.6403,1.3734,.0164;-2.245,-.6527,1.2986;-2.0165,.5311,-.7843;2.1852,-1.3874,.2001;.1212,-2.1175,-.737;1.2553,1.461,-1.2305;.5024,2.5775,.71;-3.6157,-.7747,1.0874;-3.3859,.4118,-1.0143;2.8365,-2.4954,-.331;.7555,-3.2326,-1.2787;-4.1603,-.2407,-.0698;2.1175,-3.4245,-1.0767;1.5175,3.6978,-.979;-1.8016,-1.0614,2.1959;-1.4114,1.0455,-1.5197;-.9385,-1.9843,-.9038;1.1724,.1098,2.2499;1.4058,.5763,-1.8422;.0303,2.5936,1.6866;-4.2578,-1.2725,1.803;-3.8501,.8217,-1.9023;3.8975,-2.6224,-.1587;.1809,-3.9469,-1.8563;2.6243,-4.2875,-1.492;1.8764,4.6405,-1.3806; 0.3493967 0.2203860 0.1637666 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= 582 582 582 582 582 MxSgAt= 34 MxSgA2= 34. 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= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.26D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 34 MxSgA2= 34. 1 4.07142765e-01 -1.41130828e+00 -1.87925451e-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 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008913200 -0.003951515 0.011214155 0.012369095 -0.003497788 -0.005419077 0.004103071 0.002098414 0.016174420 -0.008199665 0.000363098 -0.009710394 0.000332862 -0.009705905 0.008224156 -0.000556631 -0.001615447 -0.012363931 0.000699090 -0.000854316 0.000526901 0.001355638 0.000842249 0.000655315 -0.000626861 -0.000956684 0.000905165 0.000522212 0.003690375 0.003784917 -0.004390345 -0.002232289 -0.002634616 0.001970523 0.002441527 -0.003922992 0.004828579 -0.001532553 -0.002992831 0.002853486 0.008167926 -0.004331079 0.007390387 0.002776392 0.005253297 0.004617390 0.001895748 0.002730248 -0.000427722 -0.003559042 -0.004587872 -0.003958339 0.003331638 0.000827644 0.003160184 0.001634409 -0.003781275 -0.006993799 0.002319251 0.003008515 -0.001989360 0.004377134 -0.002168285 -0.007095901 -0.008462412 -0.001107834 -0.001575051 0.000124315 0.001054582 -0.000707789 -0.000004752 -0.000199742 0.000443186 -0.000648519 0.000153069 -0.001398601 0.000631313 0.000923442 0.000274945 0.000620797 -0.000052843 0.000788257 0.001448295 0.000347981 0.001554356 -0.000144674 -0.000414608 0.001229653 -0.000514296 -0.000791640 -0.000951516 0.000081005 0.000689985 0.000817118 0.000640445 -0.001203666 -0.000520896 0.001308792 -0.000589346 -0.001004356 -0.001112933 -0.000201763 0.016174420 0.004255269 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.09398602089 -1400.09399310168 -0.000007080788 -1400.09399311316 -0.000000011480 -1400.09399317520 -0.000000062036 -1400.09399318411 -0.000000008910 -1400.09399318581 -0.000000001705 -1400.09399318591 -0.000000000103 -1400.09399318596 -0.000000000051 -1400.09399318593 0.000000000034 -1400.09399318587 0.000000000060 -1400.09399319 10 1.395197943946e+03 -7.047408583406e+03 2.370992691918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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) PT70262.200S 2021-11-15T17:51:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N N C 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 0.250456 -0.172556 -0.143103 -0.002651 -0.034895 -0.040643 0.741226 0.078810 0.460655 -0.114980 -0.436106 -0.131012 -0.378059 -0.900255 -0.122217 -0.249438 -0.007676 0.011774 -0.223714 -0.183925 -0.233865 0.008364 0.141909 0.146475 0.174003 0.215303 0.166578 0.152118 0.136744 0.135646 0.144576 0.131698 0.136050 0.142712 -0.00000 -101.57865 -24.69884 -19.14579 -14.33002 -14.32928 -10.28165 -10.27388 -10.26393 -10.24745 -10.23440 -10.23233 -10.22239 -10.21058 -10.20895 -10.20585 -10.20526 -10.20412 -10.20202 -10.20096 -10.19781 -10.19698 -10.19641 -9.49353 -7.25785 -7.24852 -7.24803 -1.23759 -1.05636 -1.00055 -0.91867 -0.90269 -0.88842 -0.86365 -0.83573 -0.79389 -0.77664 -0.77344 -0.76189 -0.70874 -0.67471 -0.66031 -0.64486 -0.64352 -0.62369 -0.60462 -0.56444 -0.55814 -0.55069 -0.53117 -0.52868 -0.51511 -0.49922 -0.48975 -0.48221 -0.48079 -0.46998 -0.46614 -0.45438 -0.45077 -0.43758 -0.43129 -0.42888 -0.42008 -0.41550 -0.40694 -0.39858 -0.38626 -0.37905 -0.37411 -0.36388 -0.36072 -0.34169 -0.33313 -0.32891 -0.30550 -0.28874 -0.28659 -0.27903 -0.27408 -0.26460 -0.26422 -0.06248 -0.05001 -0.04847 -0.04527 -0.03147 -0.02975 -0.01421 -0.00502 0.00545 0.01351 0.01465 0.02476 0.02578 0.02983 0.03043 0.03787 0.04433 0.04614 0.05341 0.05837 0.06101 0.06249 0.06984 0.07264 0.08037 0.08183 0.08938 0.09225 0.09536 0.09781 0.10074 0.10426 0.10707 0.11249 0.11391 0.11468 0.11724 0.12318 0.12936 0.13130 0.13426 0.13786 0.14006 0.14187 0.14470 0.14868 0.15410 0.15683 0.16011 0.16280 0.16665 0.17035 0.17255 0.17555 0.17878 0.18131 0.18315 0.18614 0.18908 0.19168 0.19602 0.19695 0.19857 0.20135 0.20391 0.20763 0.20906 0.21001 0.21544 0.21927 0.22100 0.22370 0.22860 0.23058 0.23431 0.23571 0.24161 0.24282 0.24723 0.25024 0.25149 0.25282 0.25765 0.26095 0.26354 0.26794 0.26962 0.27456 0.27802 0.28158 0.28462 0.28542 0.28867 0.29495 0.29809 0.30065 0.30434 0.30629 0.31427 0.31823 0.32127 0.32943 0.33188 0.33893 0.34008 0.34846 0.35388 0.35806 0.36225 0.36585 0.36989 0.37403 0.37765 0.38406 0.39026 0.39778 0.40255 0.40736 0.41534 0.42512 0.42964 0.44751 0.45488 0.46638 0.47502 0.48791 0.49340 0.50231 0.50956 0.51049 0.51654 0.52292 0.52839 0.53970 0.54977 0.55331 0.55806 0.56171 0.56930 0.57282 0.57558 0.57848 0.58523 0.59528 0.60048 0.60675 0.60819 0.61142 0.62060 0.63169 0.63691 0.63978 0.64780 0.64996 0.65734 0.66005 0.66871 0.67153 0.67670 0.68528 0.69043 0.69462 0.69730 0.70262 0.70887 0.71256 0.71596 0.71834 0.72397 0.73024 0.73605 0.74088 0.75369 0.75560 0.76814 0.77466 0.78622 0.79397 0.79799 0.80568 0.81188 0.81837 0.83100 0.83481 0.84494 0.85217 0.85469 0.86492 0.87442 0.87660 0.88243 0.89287 0.89971 0.90126 0.90589 0.91128 0.92471 0.93101 0.93839 0.94270 0.94482 0.95427 0.95939 0.96289 0.97289 0.97719 0.98537 0.99458 1.00821 1.00911 1.02115 1.03067 1.04427 1.04816 1.05106 1.05859 1.06542 1.07016 1.09281 1.10028 1.10163 1.10704 1.11955 1.12930 1.13572 1.14837 1.15633 1.17479 1.17903 1.18878 1.20006 1.20747 1.23111 1.24709 1.25142 1.27403 1.28547 1.29232 1.29800 1.32394 1.34782 1.36525 1.37297 1.38697 1.39453 1.41165 1.42067 1.43646 1.44476 1.44850 1.46873 1.48067 1.48986 1.49703 1.50142 1.50745 1.51938 1.53692 1.54400 1.54951 1.55228 1.56169 1.56598 1.57698 1.58081 1.59428 1.59566 1.60551 1.60999 1.62378 1.63228 1.64259 1.65783 1.66615 1.67921 1.68368 1.69835 1.70974 1.72445 1.72638 1.73536 1.74580 1.75085 1.76713 1.77355 1.79306 1.79942 1.80856 1.81452 1.83055 1.83338 1.84203 1.86771 1.88371 1.88930 1.89297 1.89561 1.90669 1.92311 1.93803 1.94123 1.95566 1.95782 1.96367 1.96878 1.97724 1.98985 1.99787 2.00077 2.00965 2.02585 2.04361 2.05487 2.06521 2.07638 2.08589 2.09288 2.09701 2.11524 2.13013 2.14983 2.16130 2.19512 2.20688 2.22784 2.24453 2.24607 2.28157 2.30022 2.31062 2.31719 2.32119 2.32554 2.32896 2.33409 2.34657 2.36936 2.39226 2.40515 2.41332 2.42859 2.44189 2.44679 2.45966 2.48414 2.50846 2.54497 2.55073 2.60198 2.61080 2.62763 2.63416 2.65293 2.67555 2.68042 2.68444 2.69168 2.69878 2.71420 2.72095 2.72316 2.73213 2.73915 2.75449 2.75736 2.76880 2.78081 2.78303 2.79541 2.80262 2.80763 2.81344 2.82115 2.83706 2.84197 2.85097 2.85523 2.88070 2.88698 2.89370 2.90132 2.91696 2.93031 2.93645 2.93846 2.94856 2.95336 2.98499 3.01308 3.03430 3.04865 3.06121 3.07623 3.10158 3.10833 3.14159 3.14966 3.19008 3.19883 3.22337 3.22690 3.26221 3.31438 3.33725 3.36506 3.38643 3.41925 3.42817 3.43607 3.47143 3.49721 3.53199 3.56185 3.59286 3.61383 3.61955 3.66487 3.67039 3.68231 3.73654 3.77453 3.78129 3.80137 3.84876 3.86436 3.92198 3.92998 3.96163 3.97630 3.99002 4.01783 4.05646 4.11289 4.13734 4.15540 4.16290 4.18249 4.19645 4.31627 4.39073 4.40494 4.50968 4.82267 4.83842 4.87014 4.94626 5.17450 5.27988 5.44620 5.66915 6.32853 6.43804 6.73131 9.83545 23.53143 23.61723 23.77479 23.79755 23.90330 23.93962 23.94978 23.95499 23.96095 24.00024 24.03215 24.06466 24.07147 24.08860 24.09735 24.16401 24.18055 25.98880 26.34484 26.74497 35.62791 35.65346 49.98222 66.79181 215.84124 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 Cl F O N N C 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 0.250435 -0.177079 -0.132551 0.002888 -0.030544 -0.089724 1.260573 0.059693 0.054052 -0.246027 -0.749152 -0.133325 -0.384167 -0.890756 -0.124108 0.085466 0.165719 0.025899 -0.217528 -0.328997 -0.238740 0.004859 0.147501 0.144711 0.174266 0.199518 0.166640 0.156257 0.139884 0.138588 0.147125 0.133922 0.138355 0.146344 -0.00000 4.06970387e-01 -1.44702202e+00 -2.49946349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0344 -3.6780 -0.6353 3.8731 -140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060 -4.5266 2.3360 2.1907 -6.3401 1.3783 2.4060 64.2122 -59.8542 24.3990 7.3366 -17.9856 17.2727 -25.3410 -10.9494 -25.5809 20.2282 -5124.7810 -3151.8388 -1018.2998 -76.0987 -13.9605 -35.3344 -3.1378 76.6213 26.4933 -1223.7366 -910.9410 -678.1179 -8.1306 -32.7576 -6.5020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1400.0939932 7.509E-9 1.169E-5 -5.7194387,3.6450437,2.0743951,-2.8383983,0.9863527,-0.8866922 C01 [X(C17H12Cl1F1N2O1)] -0.0616252 1.4596028 -0.4332814 -0.000002006 0.000002670 -0.000005023 -0.000012643 0.000001597 0.000004569 0.000018207 0.000005114 0.000002619 -0.000012555 -0.000032879 0.000011981 0.000026919 0.000009776 0.000028371 -0.000007465 -0.000009758 -0.000011417 0.000004766 -0.000008264 0.000007688 0.000000140 0.000010270 -0.000016836 -0.000013921 0.000018225 -0.000037204 -0.000005553 -0.000003955 0.000004999 0.000005686 -0.000008724 -0.000000514 0.000007999 0.000011687 0.000013317 -0.000004371 0.000005894 0.000006470 0.000019470 0.000023469 0.000030952 -0.000013069 -0.000020984 0.000012884 -0.000000074 -0.000004057 -0.000001600 -0.000004276 0.000006697 0.000006101 0.000010586 -0.000002997 -0.000007055 -0.000003679 0.000003726 0.000000099 0.000014744 0.000000154 -0.000004666 -0.000003080 -0.000004239 -0.000000527 -0.000020552 -0.000002002 -0.000053607 -0.000001223 -0.000001793 -0.000001333 0.000002355 0.000001620 0.000002210 -0.000005103 0.000006269 0.000002225 -0.000004143 -0.000008337 0.000000817 0.000004573 -0.000006643 -0.000000903 0.000004696 0.000004935 -0.000004317 0.000000137 -0.000000913 -0.000001987 0.000000059 0.000000277 0.000000006 -0.000002141 -0.000000192 0.000000608 -0.000000021 0.000000495 0.000001540 0.000000712 -0.000000233 0.000003828 -0.000005170 0.000003096 0.000005704 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5777,1.4031,1.7451;5.0992,-1.3452,-1.5769;.3235,.2782,2.0154;-2.7344,-2.1262,-.7546;-1.7959,-3.1766,1.1711;.071,.0707,.6172;1.4256,-.3569,.0311;-.4352,1.3847,-.0277;-.9487,-1.0602,.4348;2.6066,.1251,.6054;1.5117,-1.1792,-1.0953;-1.5961,2.042,.4116;.2492,1.9821,-1.0926;-1.8819,-1.1081,-.5983;-.9502,-2.1532,1.3039;3.8484,-.2063,.0704;2.7465,-1.5151,-1.6473;-2.0503,3.2218,-.1675;-.1904,3.1622,-1.6871;3.8938,-1.0202,-1.0505;-1.3436,3.786,-1.2251;-2.6477,-3.1076,.1439;2.5504,.7576,1.4803;.6147,-1.5697,-1.5583;1.1481,1.5107,-1.4645;-.4948,.5714,2.435;-1.9543,-.3025,-1.3232;-.2505,-2.1926,2.132;4.7699,.1549,.5095;2.8241,-2.1539,-2.5179;-2.9506,3.6884,.2111;.372,3.5887,-2.5093;-1.6974,4.7047,-1.6779;-3.3391,-3.9367,.0286; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization nuarimol CONF2 gas EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5777,1.4031,1.7451;5.0992,-1.3452,-1.5769;.3235,.2782,2.0154;-2.7344,-2.1262,-.7546;-1.7959,-3.1766,1.1711;.071,.0707,.6172;1.4256,-.3569,.0311;-.4352,1.3847,-.0277;-.9487,-1.0602,.4348;2.6066,.1251,.6054;1.5117,-1.1792,-1.0953;-1.5961,2.042,.4116;.2492,1.9821,-1.0926;-1.8819,-1.1081,-.5983;-.9502,-2.1532,1.3039;3.8484,-.2063,.0704;2.7465,-1.5151,-1.6473;-2.0503,3.2218,-.1675;-.1904,3.1622,-1.6871;3.8938,-1.0202,-1.0505;-1.3436,3.786,-1.2251;-2.6477,-3.1076,.1439;2.5504,.7576,1.4803;.6147,-1.5697,-1.5583;1.1481,1.5107,-1.4645;-.4948,.5714,2.435;-1.9543,-.3025,-1.3232;-.2505,-2.1926,2.132;4.7699,.1549,.5095;2.8241,-2.1539,-2.5179;-2.9506,3.6884,.2111;.372,3.5887,-2.5093;-1.6974,4.7047,-1.6779;-3.3391,-3.9367,.0286; Optimization nuarimol CONF2 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/nuarimol/gas/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7747 1.3549 1.4359 0.9652 1.3371 1.3334 1.3342 1.3363 1.5366 1.5488 1.5336 1.3989 1.3973 1.4045 1.3998 1.393 1.3965 1.3922 1.0811 1.3937 1.0824 1.3906 1.3926 1.081 1.0861 1.0849 1.3859 1.0828 1.3847 1.0826 1.3915 1.0824 1.3902 1.0835 1.0836 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.5465 116.1181 116.1642 104.8691 109.8956 109.8341 111.4297 109.612 111.0229 119.4587 121.705 118.7947 122.4758 121.2702 116.2539 123.9889 120.2539 115.7175 120.8838 119.3376 119.7772 121.0472 120.4058 118.547 121.5823 115.9546 122.4627 122.1486 118.8245 119.027 122.6834 116.38 120.9358 122.623 117.1882 120.1873 118.6738 121.5935 119.7326 118.5077 121.6192 119.8712 119.6498 119.4566 120.8936 120.0173 119.5794 120.4033 118.9634 118.9448 122.0915 119.4676 119.7038 120.8286 126.6902 116.6874 116.6224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 178.6543 58.7799 -63.6392 0.1579 -179.5235 -0.3882 179.703 0.4919 -179.9444 0.069 179.9779 -30.6231 151.7497 88.2228 -89.4045 -148.4807 33.892 -58.9134 121.216 -174.7123 5.4171 62.799 -117.0716 147.1541 -35.2375 -98.1302 79.4783 25.4058 -156.9858 -177.7888 2.6327 -0.0922 -179.6707 177.4104 -2.5946 -0.2321 179.7628 -0.2614 179.9943 179.6153 -0.1291 179.9158 -0.086 0.0375 -179.9643 178.042 -2.2908 0.3349 -179.9979 -178.4776 1.9714 -0.6785 179.7705 0.3343 -179.5883 179.9109 -0.0117 0.3026 179.8041 -179.6924 -0.191 -179.592 0.3495 0.1658 -179.8927 0.016 179.9892 -179.9821 -0.009 179.928 -0.2635 -0.148 179.6605 179.7575 -0.051 0.2471 -179.5615 -0.1053 179.9206 179.9541 -0.02 0.0174 179.9912 -179.9556 0.0183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00230 0.00411 0.00704 0.01155 0.01326 0.01442 0.01583 0.01726 0.01746 0.01762 0.01777 0.01857 0.02057 0.02173 0.02214 0.02240 0.02455 0.02512 0.02514 0.02674 0.02712 0.02852 0.02919 0.03127 0.03339 0.03780 0.03902 0.04379 0.05931 0.06847 0.08774 0.09070 0.10444 0.11019 0.11110 0.11850 0.11895 0.12101 0.12209 0.12537 0.12657 0.13422 0.13523 0.14846 0.16847 0.17437 0.18232 0.18411 0.18574 0.19064 0.19331 0.19497 0.20435 0.21447 0.21786 0.22204 0.22837 0.23754 0.24550 0.25182 0.27208 0.27925 0.28386 0.28786 0.30194 0.32731 0.34912 0.35172 0.35393 0.35637 0.35737 0.35835 0.36017 0.36056 0.36105 0.36353 0.36637 0.37033 0.38121 0.39518 0.41525 0.42955 0.43612 0.44172 0.45315 0.45514 0.46403 0.46994 0.47163 0.49725 0.50382 0.51325 0.51370 0.51462 0.57390 0.57806 Angle between quadratic step and forces= 70.38 degrees. 1 2 0.00037077 0.00000008 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.35378 2.56033 2.71350 1.82393 2.52677 2.51967 2.52132 2.52518 2.90371 2.92677 2.89808 2.64347 2.64046 2.65419 2.64524 2.63243 2.63896 2.63085 2.04292 2.63367 2.04537 2.62780 2.63160 2.04278 2.05234 2.05010 2.61906 2.04613 2.61673 2.04574 2.62958 2.04542 2.62701 2.04756 2.04762 2.05170 1.89449 2.02664 2.02745 1.83031 1.91804 1.91697 1.94482 1.91309 1.93771 2.08495 2.12415 2.07336 2.13761 2.11656 2.02901 2.16401 2.09883 2.01965 2.10982 2.08283 2.09051 2.11267 2.10148 2.06904 2.12201 2.02379 2.13738 2.13190 2.07388 2.07741 2.14123 2.03121 2.11073 2.14018 2.04532 2.09766 2.07125 2.12221 2.08973 2.06835 2.12266 2.09215 2.08828 2.08491 2.10999 2.09470 2.08706 2.10143 2.07630 2.07598 2.13090 2.08510 2.08923 2.10886 2.21116 2.03658 2.03545 3.11811 1.02590 -1.11071 0.00276 -3.13328 -0.00677 3.13641 0.00859 -3.14062 0.00120 3.14121 -0.53447 2.64853 1.53978 -1.56040 -2.59148 0.59153 -1.02823 2.11562 -3.04930 0.09455 1.09605 -2.04328 2.56832 -0.61501 -1.71269 1.38716 0.44341 -2.73992 -3.10300 0.04595 -0.00161 -3.13584 3.09640 -0.04528 -0.00405 3.13745 -0.00456 3.14149 3.13488 -0.00225 3.14012 -0.00150 0.00066 -3.14097 3.10742 -0.03998 0.00585 -3.14156 -3.11502 0.03441 -0.01184 3.13759 0.00583 -3.13441 3.14004 -0.00020 0.00528 3.13817 -3.13622 -0.00333 -3.13447 0.00610 0.00289 -3.13972 0.00028 3.14140 -3.14128 -0.00016 3.14034 -0.00460 -0.00258 3.13567 3.13736 -0.00089 0.00431 -3.13394 -0.00184 3.14021 3.14079 -0.00035 0.00030 3.14144 -3.14082 0.00032 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00001 0.00011 -0.00010 -0.00008 0.00014 0.00000 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00012 0.00010 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00002 -0.00008 -0.00009 -0.00003 0.00010 -0.00004 0.00012 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00015 -0.00013 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00004 0.00006 -0.00009 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00004 0.00087 0.00085 0.00077 0.00003 -0.00012 -0.00001 -0.00017 0.00003 0.00011 -0.00001 0.00014 0.00028 0.00020 0.00018 0.00010 0.00037 0.00029 0.00004 -0.00019 0.00013 -0.00010 0.00003 -0.00020 -0.00030 -0.00032 -0.00044 -0.00046 -0.00026 -0.00028 -0.00003 -0.00005 0.00004 0.00002 0.00002 0.00004 -0.00006 -0.00004 -0.00022 -0.00005 -0.00000 0.00017 0.00009 0.00009 -0.00012 -0.00013 -0.00003 0.00012 -0.00001 0.00014 -0.00000 -0.00008 -0.00002 -0.00010 0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00000 0.00005 0.00005 -0.00011 -0.00012 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00006 0.00005 -0.00001 0.00007 0.00000 -0.00002 -0.00004 0.00006 0.00001 0.00011 -0.00010 -0.00008 0.00014 0.00000 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00012 0.00010 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00002 -0.00008 -0.00009 -0.00003 0.00010 -0.00004 0.00012 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00015 -0.00013 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00004 0.00006 -0.00009 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00004 0.00087 0.00085 0.00077 0.00003 -0.00012 -0.00001 -0.00017 0.00003 0.00011 -0.00001 0.00014 0.00028 0.00020 0.00018 0.00010 0.00037 0.00029 0.00004 -0.00019 0.00013 -0.00010 0.00003 -0.00020 -0.00030 -0.00032 -0.00044 -0.00046 -0.00026 -0.00028 -0.00003 -0.00005 0.00004 0.00002 0.00002 0.00004 -0.00006 -0.00004 -0.00022 -0.00005 -0.00000 0.00017 0.00009 0.00009 -0.00012 -0.00013 -0.00003 0.00012 -0.00001 0.00014 -0.00000 -0.00008 -0.00002 -0.00010 0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00000 0.00005 0.00005 -0.00011 -0.00012 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00006 0.00005 -0.00001 0.00007 0.00000 3.35377 2.56029 2.71356 1.82393 2.52688 2.51957 2.52124 2.52532 2.90371 2.92681 2.89808 2.64346 2.64046 2.65420 2.64522 2.63231 2.63906 2.63086 2.04291 2.63365 2.04537 2.62779 2.63161 2.04277 2.05233 2.05010 2.61905 2.04613 2.61673 2.04574 2.62956 2.04542 2.62700 2.04756 2.04762 2.05170 1.89446 2.02667 2.02743 1.83023 1.91795 1.91694 1.94491 1.91305 1.93784 2.08496 2.12415 2.07336 2.13758 2.11661 2.02900 2.16416 2.09870 2.01963 2.10982 2.08284 2.09051 2.11267 2.10146 2.06906 2.12205 2.02376 2.13737 2.13192 2.07387 2.07740 2.14123 2.03119 2.11075 2.14021 2.04538 2.09757 2.07125 2.12221 2.08972 2.06837 2.12265 2.09213 2.08831 2.08489 2.10998 2.09469 2.08705 2.10144 2.07632 2.07598 2.13088 2.08509 2.08922 2.10888 2.21113 2.03664 2.03541 3.11898 1.02675 -1.10994 0.00278 -3.13340 -0.00679 3.13624 0.00861 -3.14052 0.00119 3.14135 -0.53420 2.64873 1.53995 -1.56030 -2.59111 0.59182 -1.02819 2.11543 -3.04917 0.09445 1.09608 -2.04349 2.56802 -0.61533 -1.71313 1.38670 0.44316 -2.74019 -3.10303 0.04590 -0.00157 -3.13582 3.09641 -0.04525 -0.00411 3.13742 -0.00478 3.14144 3.13488 -0.00208 3.14021 -0.00142 0.00053 -3.14110 3.10738 -0.03986 0.00583 -3.14141 -3.11502 0.03432 -0.01186 3.13749 0.00583 -3.13443 3.14006 -0.00021 0.00532 3.13819 -3.13621 -0.00334 -3.13442 0.00615 0.00279 -3.13984 0.00030 3.14141 -3.14126 -0.00015 3.14034 -0.00463 -0.00256 3.13567 3.13734 -0.00088 0.00431 -3.13391 -0.00185 3.14026 3.14079 -0.00029 0.00036 3.14143 -3.14075 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001522 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.364067e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7747 1.3549 1.4359 0.9652 1.3371 1.3334 1.3342 1.3363 1.5366 1.5488 1.5336 1.3989 1.3973 1.4045 1.3998 1.393 1.3965 1.3922 1.0811 1.3937 1.0824 1.3906 1.3926 1.081 1.0861 1.0849 1.3859 1.0828 1.3847 1.0826 1.3915 1.0824 1.3902 1.0835 1.0836 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.5465 116.1181 116.1642 104.8691 109.8956 109.8341 111.4297 109.612 111.0229 119.4587 121.705 118.7947 122.4758 121.2702 116.2539 123.9889 120.2539 115.7175 120.8838 119.3376 119.7772 121.0472 120.4058 118.547 121.5823 115.9546 122.4627 122.1486 118.8245 119.027 122.6834 116.38 120.9358 122.623 117.1882 120.1873 118.6738 121.5935 119.7326 118.5077 121.6192 119.8712 119.6498 119.4566 120.8936 120.0173 119.5794 120.4033 118.9634 118.9448 122.0915 119.4676 119.7038 120.8286 126.6902 116.6874 116.6224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 178.6543 58.7799 -63.6392 0.1579 -179.5235 -0.3882 179.703 0.4919 -179.9444 0.069 179.9779 -30.6231 151.7497 88.2228 -89.4045 -148.4807 33.892 -58.9134 121.216 -174.7123 5.4171 62.799 -117.0716 147.1541 -35.2375 -98.1302 79.4783 25.4058 -156.9858 -177.7888 2.6327 -0.0922 -179.6707 177.4104 -2.5946 -0.2321 179.7628 -0.2614 179.9943 179.6153 -0.1291 179.9158 -0.086 0.0375 -179.9643 178.042 -2.2908 0.3349 -179.9979 -178.4776 1.9714 -0.6785 179.7705 0.3343 -179.5883 179.9109 -0.0117 0.3026 179.8041 -179.6924 -0.191 -179.592 0.3495 0.1658 -179.8927 0.016 179.9892 -179.9821 -0.009 179.928 -0.2635 -0.148 179.6605 179.7575 -0.051 0.2471 -179.5615 -0.1053 179.9206 179.9541 -0.02 0.0174 179.9912 -179.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 586 A 564 A 564 905 586 81 81 1881.1650472965 34 34 34 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 -0.0410929411 0.000000 8.804761 0.000000 3.123418 6.192519 0.000000 4.327734 7.915313 4.775503 0.000000 4.681277 7.645138 4.140076 2.385908 0.000000 3.172276 5.665803 1.435922 3.818232 3.786424 0.000000 4.696959 4.130146 2.356970 4.588441 4.430411 1.536575 0.000000 2.780902 6.362530 2.444222 4.259300 4.908559 1.548777 2.549265 0.000000 3.230804 6.380096 2.430669 2.395825 2.395673 1.533599 2.508962 2.540630 0.000000 5.459760 3.624548 2.687752 5.953530 5.532015 2.536154 1.398865 3.352526 3.751546 0.000000 5.608819 3.623517 3.634846 4.363781 4.479579 2.563227 1.397271 3.391645 2.899814 2.406686 0.000000 1.774746 7.762355 3.060704 4.475480 5.277314 2.589881 3.876788 1.404538 3.169019 4.623211 4.722772 0.000000 4.047130 5.901532 3.545271 5.088705 5.993271 2.570766 2.849091 1.399800 3.608792 3.448007 3.404016 2.381502 0.000000 3.504532 7.053372 3.690185 1.337107 2.723452 2.584762 3.449652 2.938129 1.393021 4.807939 3.430537 3.320319 3.786197 0.000000 3.935859 6.748846 2.835542 2.724278 1.334226 2.541676 3.239006 3.815105 1.396475 4.281271 3.572914 4.337372 4.927756 2.361976 0.000000 6.832982 2.361175 4.054955 6.906553 6.472436 3.826776 2.427813 4.570534 4.886127 1.392184 2.786659 5.900292 4.369880 5.839261 5.323386 0.000000 6.954936 2.359882 4.743645 5.586699 5.598029 3.847160 2.429683 4.599419 4.265772 2.790033 1.393677 5.979095 4.332909 4.763226 4.773095 2.424347 0.000000 2.691396 8.599948 4.366328 5.423506 6.541868 3.878815 4.992756 2.450118 4.462198 5.645602 5.737302 1.390571 2.771347 4.354521 5.680310 6.826611 6.901922 0.000000 4.535818 6.950454 4.721291 5.942173 7.136361 3.864684 4.236431 2.444031 4.786004 4.722535 4.700485 2.763290 1.392584 4.720386 6.146313 5.545031 5.522988 2.402510 0.000000 7.454425 1.354867 4.881879 6.726427 6.477557 4.311031 2.775280 5.056666 5.065374 2.389698 2.387867 6.453975 4.722167 5.794095 5.503758 1.385948 1.384714 7.355716 5.880356 0.000000 4.002901 8.243985 5.058204 6.091843 7.377298 4.381680 5.139049 2.832942 5.137757 5.688304 5.729080 2.405095 2.410132 4.963343 6.467239 6.676366 6.708831 1.391516 1.390155 7.110627 0.000000 4.786991 8.129067 4.877954 1.333353 1.336270 4.209153 4.916399 5.010521 2.676421 6.186349 4.749209 5.262660 5.985494 2.266136 2.266735 7.114937 5.902722 6.365155 6.978635 6.969611 7.148195 0.000000 5.175353 4.501627 2.339928 6.421913 5.870615 2.713690 2.146487 3.403044 4.079373 1.081064 3.385798 4.470428 3.662600 5.238992 4.556130 2.145173 3.871092 5.472955 4.829722 3.371986 5.626148 6.614107 0.000000 5.471854 4.490184 4.033721 3.488874 3.980301 2.778330 2.157486 3.489035 2.583846 3.394328 1.082363 4.670356 3.600794 2.714342 3.313820 3.868896 2.134379 5.656396 4.801626 3.363427 5.712233 3.988190 4.289104 0.000000 4.918792 4.876456 3.782672 5.367082 6.130605 2.750827 2.408599 2.141746 3.822716 2.886339 2.739278 3.366411 1.080994 4.097486 5.048851 3.548961 3.426836 3.852251 2.137457 3.757071 3.382782 6.190617 3.347355 3.127650 0.000000 2.346570 7.145686 0.965182 4.739882 4.163815 1.968528 3.213694 2.594146 2.620799 3.628346 4.421860 2.733005 3.871387 3.734380 2.984971 5.005909 5.614619 4.027035 4.878185 5.825917 4.944766 4.839317 3.196752 4.664881 4.334384 0.000000 3.565388 7.134644 4.083110 2.063450 3.808783 2.829509 3.641476 2.613939 2.162291 4.970252 3.582342 2.938462 3.182460 1.086052 3.366696 5.968431 4.865436 3.710234 3.904890 5.898277 4.135066 3.240588 5.410666 2.874107 3.596207 4.125209 0.000000 4.300562 6.564576 2.539267 3.808809 2.068771 2.742365 3.254717 4.182754 2.156532 3.983151 3.814199 4.764646 5.298721 3.360459 1.084864 4.999687 4.870806 6.151640 6.577506 5.355240 6.943293 3.246016 4.119933 3.841239 5.348396 2.791227 4.291110 0.000000 7.554594 2.590676 4.696090 7.944574 7.392307 4.700842 3.416884 5.375261 5.846742 2.165640 3.869207 6.640483 5.132428 6.860674 6.219141 1.082767 3.396237 7.508559 6.202664 2.140502 7.319054 8.111609 2.496374 4.951315 4.341825 5.621176 6.984407 5.774763 0.000000 7.746250 2.591388 5.720005 5.831598 5.999956 4.728275 3.417948 5.417122 4.914139 3.872406 2.167083 6.762028 5.076169 5.188947 5.371339 3.397207 1.082560 7.627684 6.167469 2.140693 7.370422 6.159181 4.953454 2.478642 4.165020 6.555327 5.261913 5.574631 4.275610 0.000000 2.777514 9.660904 5.060129 5.898230 7.027294 4.731054 5.962130 3.419256 5.158101 6.613185 6.731358 2.141401 3.853532 4.980281 6.270574 7.836733 7.936366 1.082388 3.390977 8.402871 2.157439 6.803058 6.360884 6.594633 4.934494 4.548892 4.390215 6.750295 8.495882 8.655976 0.000000 5.619301 6.896349 5.606654 6.737128 8.000868 4.716107 4.809446 3.415752 5.658910 5.166298 5.102002 3.846717 2.145457 5.548981 7.018377 5.756911 5.694673 3.389062 1.083522 5.981084 2.152008 7.810100 5.355067 5.250921 2.451966 5.856683 4.686124 7.439920 6.343908 6.244177 4.295281 0.000000 4.836486 9.099770 6.108892 6.970582 8.380973 5.465228 6.188114 3.916476 6.185221 6.686551 6.727336 3.386202 3.397690 5.915011 7.515307 7.611195 7.644227 2.145851 2.156503 8.026831 1.083556 8.077941 6.602807 6.687887 4.283032 5.953654 5.026311 8.011328 8.204331 8.257677 2.484214 2.493802 0.000000 5.660388 8.972103 5.926867 2.063236 2.065099 5.294783 5.959674 6.062465 3.762131 7.223733 5.691885 6.239366 7.011836 3.243107 3.242559 8.098024 6.760763 7.276282 7.953181 7.873114 8.074326 1.085715 7.670119 4.873756 7.213807 5.848391 4.117339 4.123809 9.095508 6.902802 7.637194 8.766112 8.959962 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1978,-.2604,1.1244;-5.4933,-.3573,-.2821;.2311,.0867,2.0375;1.696,2.6166,-1.7386;.9405,3.7409,.2255;.0854,.0723,.6091;-1.4305,.0011,.3681;.8111,-1.1615,.0177;.6403,1.3734,.0164;-2.245,-.6527,1.2986;-2.0165,.5311,-.7843;2.1852,-1.3874,.2001;.1212,-2.1175,-.737;1.2553,1.461,-1.2305;.5024,2.5775,.71;-3.6157,-.7747,1.0874;-3.3859,.4118,-1.0143;2.8365,-2.4954,-.331;.7555,-3.2326,-1.2787;-4.1603,-.2407,-.0698;2.1175,-3.4245,-1.0767;1.5175,3.6978,-.979;-1.8016,-1.0614,2.1959;-1.4114,1.0455,-1.5197;-.9385,-1.9843,-.9038;1.1724,.1098,2.2499;1.4058,.5763,-1.8422;.0303,2.5936,1.6866;-4.2578,-1.2725,1.803;-3.8501,.8217,-1.9023;3.8975,-2.6224,-.1587;.1809,-3.9469,-1.8563;2.6243,-4.2875,-1.492;1.8764,4.6405,-1.3806; 0.3493967 0.2203860 0.1637666 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= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.26D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.09399318602 -1400.09399319 1 1.395197943791e+03 -7.047408582658e+03 2.370992691325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10490 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 830000000 NMat= 102 IRICut= 255 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.72% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.66D+02 5.15D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 6.46D+01 1.60D+00. 102 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.77D-01 6.19D-02. 102 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 4.24D-03 6.48D-03. 102 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.34D-05 2.81D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 2.09D-08 1.08D-05. 48 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 3.00D-11 5.12D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 4.16D-14 1.98D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 6.45D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.289 7.671 228.833 -1.970 6.291 182.006 371.528 18.648 344.667 -0.685 13.689 331.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72573.100S 2021-11-15T19:07:17.000 -101.57865 -24.69884 -19.14579 -14.33002 -14.32928 -10.28165 -10.27388 -10.26393 -10.24745 -10.23440 -10.23233 -10.22239 -10.21058 -10.20895 -10.20585 -10.20526 -10.20412 -10.20202 -10.20096 -10.19781 -10.19698 -10.19641 -9.49353 -7.25785 -7.24852 -7.24803 -1.23759 -1.05636 -1.00055 -0.91867 -0.90269 -0.88842 -0.86365 -0.83573 -0.79389 -0.77664 -0.77344 -0.76189 -0.70874 -0.67471 -0.66031 -0.64486 -0.64352 -0.62369 -0.60462 -0.56444 -0.55814 -0.55069 -0.53117 -0.52868 -0.51511 -0.49922 -0.48975 -0.48221 -0.48079 -0.46998 -0.46614 -0.45438 -0.45077 -0.43758 -0.43129 -0.42888 -0.42008 -0.41550 -0.40694 -0.39858 -0.38626 -0.37905 -0.37411 -0.36388 -0.36072 -0.34169 -0.33313 -0.32891 -0.30550 -0.28874 -0.28659 -0.27903 -0.27408 -0.26460 -0.26422 -0.06248 -0.05001 -0.04847 -0.04527 -0.03147 -0.02975 -0.01421 -0.00502 0.00545 0.01351 0.01465 0.02476 0.02578 0.02983 0.03043 0.03787 0.04433 0.04614 0.05341 0.05837 0.06101 0.06249 0.06984 0.07264 0.08037 0.08183 0.08938 0.09225 0.09536 0.09781 0.10074 0.10426 0.10707 0.11249 0.11391 0.11468 0.11724 0.12318 0.12936 0.13130 0.13426 0.13786 0.14006 0.14187 0.14470 0.14868 0.15410 0.15683 0.16011 0.16280 0.16665 0.17035 0.17255 0.17555 0.17878 0.18131 0.18315 0.18614 0.18908 0.19168 0.19602 0.19695 0.19857 0.20135 0.20391 0.20763 0.20906 0.21001 0.21544 0.21927 0.22100 0.22370 0.22860 0.23058 0.23431 0.23571 0.24161 0.24282 0.24723 0.25024 0.25149 0.25282 0.25765 0.26095 0.26354 0.26794 0.26962 0.27456 0.27802 0.28158 0.28462 0.28542 0.28867 0.29495 0.29809 0.30065 0.30434 0.30629 0.31427 0.31823 0.32127 0.32943 0.33188 0.33893 0.34008 0.34846 0.35388 0.35806 0.36225 0.36585 0.36989 0.37403 0.37765 0.38406 0.39026 0.39778 0.40255 0.40736 0.41534 0.42512 0.42964 0.44751 0.45488 0.46638 0.47502 0.48791 0.49340 0.50231 0.50956 0.51049 0.51654 0.52292 0.52839 0.53970 0.54977 0.55331 0.55806 0.56171 0.56930 0.57282 0.57558 0.57848 0.58523 0.59528 0.60048 0.60675 0.60819 0.61142 0.62060 0.63169 0.63691 0.63978 0.64780 0.64996 0.65734 0.66005 0.66871 0.67153 0.67670 0.68528 0.69043 0.69462 0.69730 0.70262 0.70887 0.71256 0.71596 0.71834 0.72397 0.73024 0.73605 0.74088 0.75369 0.75560 0.76814 0.77466 0.78622 0.79397 0.79799 0.80568 0.81188 0.81837 0.83100 0.83481 0.84494 0.85217 0.85469 0.86492 0.87442 0.87660 0.88243 0.89287 0.89971 0.90126 0.90589 0.91128 0.92471 0.93101 0.93839 0.94270 0.94482 0.95427 0.95939 0.96289 0.97289 0.97719 0.98537 0.99458 1.00821 1.00911 1.02115 1.03067 1.04427 1.04816 1.05106 1.05859 1.06542 1.07016 1.09281 1.10028 1.10163 1.10704 1.11955 1.12930 1.13572 1.14837 1.15633 1.17479 1.17903 1.18878 1.20006 1.20747 1.23111 1.24709 1.25142 1.27403 1.28547 1.29232 1.29800 1.32394 1.34782 1.36525 1.37297 1.38697 1.39453 1.41165 1.42067 1.43646 1.44476 1.44850 1.46873 1.48067 1.48986 1.49703 1.50142 1.50745 1.51938 1.53692 1.54400 1.54951 1.55228 1.56169 1.56598 1.57698 1.58081 1.59428 1.59566 1.60551 1.60999 1.62378 1.63228 1.64259 1.65783 1.66615 1.67921 1.68368 1.69835 1.70974 1.72445 1.72638 1.73536 1.74580 1.75085 1.76713 1.77355 1.79306 1.79942 1.80856 1.81452 1.83055 1.83338 1.84203 1.86771 1.88371 1.88930 1.89297 1.89561 1.90669 1.92311 1.93803 1.94123 1.95566 1.95782 1.96367 1.96878 1.97724 1.98985 1.99787 2.00077 2.00965 2.02585 2.04361 2.05487 2.06521 2.07638 2.08589 2.09288 2.09701 2.11524 2.13013 2.14983 2.16130 2.19512 2.20688 2.22784 2.24453 2.24607 2.28157 2.30022 2.31062 2.31719 2.32119 2.32554 2.32896 2.33409 2.34657 2.36936 2.39226 2.40515 2.41332 2.42859 2.44189 2.44679 2.45966 2.48414 2.50846 2.54497 2.55073 2.60198 2.61080 2.62763 2.63416 2.65293 2.67555 2.68042 2.68444 2.69168 2.69878 2.71420 2.72095 2.72316 2.73213 2.73915 2.75449 2.75736 2.76880 2.78081 2.78303 2.79541 2.80262 2.80763 2.81344 2.82115 2.83706 2.84197 2.85097 2.85523 2.88070 2.88698 2.89370 2.90132 2.91696 2.93031 2.93645 2.93846 2.94856 2.95336 2.98499 3.01308 3.03430 3.04865 3.06121 3.07623 3.10158 3.10833 3.14159 3.14966 3.19008 3.19883 3.22337 3.22690 3.26221 3.31438 3.33725 3.36506 3.38643 3.41925 3.42817 3.43607 3.47143 3.49721 3.53199 3.56185 3.59286 3.61383 3.61955 3.66487 3.67039 3.68231 3.73654 3.77453 3.78129 3.80137 3.84876 3.86436 3.92198 3.92998 3.96163 3.97630 3.99002 4.01783 4.05646 4.11289 4.13734 4.15540 4.16290 4.18249 4.19645 4.31627 4.39073 4.40494 4.50968 4.82267 4.83842 4.87014 4.94626 5.17450 5.27988 5.44620 5.66915 6.32853 6.43804 6.73131 9.83545 23.53143 23.61723 23.77479 23.79755 23.90330 23.93962 23.94978 23.95499 23.96095 24.00024 24.03215 24.06466 24.07147 24.08860 24.09735 24.16401 24.18055 25.98880 26.34484 26.74497 35.62791 35.65346 49.98222 66.79181 215.84124 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 Cl F O N N C 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 0.250435 -0.177079 -0.132551 0.002888 -0.030544 -0.089724 1.260573 0.059693 0.054052 -0.246027 -0.749152 -0.133325 -0.384167 -0.890756 -0.124108 0.085466 0.165719 0.025899 -0.217528 -0.328997 -0.238740 0.004859 0.147502 0.144711 0.174266 0.199518 0.166640 0.156257 0.139884 0.138588 0.147125 0.133922 0.138355 0.146344 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl F O N N C C C C C C C C C C C C C C C C C 0.250435 -0.177079 0.066968 0.002888 -0.030544 -0.089724 1.260573 0.059693 0.054052 -0.098525 -0.604441 -0.133325 -0.209900 -0.724116 0.032149 0.225350 0.304307 0.173024 -0.083606 -0.328997 -0.100384 0.151204 -0.00000 4.06970145e-01 -1.44702151e+00 -2.49945706e-01 2.46289296e+02 7.67140270e+00 2.28833196e+02 -1.96960086e+00 6.29108992e+00 1.82005743e+02 -2.3448 -0.0028 -0.0020 -0.0009 2.1409 4.1455 31.3055 42.3099 51.0293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2990 42.3099 51.0289 55.6181 69.7242 85.4706 146.0055 174.3286 185.5551 220.1206 236.9586 261.6364 285.0890 326.2832 340.7288 368.3417 385.9181 410.8219 417.4715 425.8264 435.4458 448.8860 460.9463 478.5853 535.0146 540.8130 590.2026 602.6160 645.8176 647.0800 656.0854 698.5670 734.8853 745.6743 751.3617 753.0403 772.2115 828.0260 832.1204 853.5435 880.6298 899.9268 934.9301 949.2370 969.1576 973.6344 990.4934 1004.3710 1006.1484 1018.3186 1029.1181 1033.9236 1051.3635 1068.1439 1077.7329 1129.3625 1138.9764 1149.3420 1178.9568 1186.4938 1189.4579 1200.6853 1209.0772 1230.1789 1241.6625 1248.6124 1299.6339 1309.2132 1324.7330 1328.5951 1360.9274 1374.2840 1436.8452 1446.7262 1455.1851 1465.8391 1497.2144 1537.9833 1591.9744 1605.8281 1615.6239 1630.6982 1632.8623 1644.5371 3153.3281 3165.4159 3173.0807 3173.8855 3188.2810 3189.1955 3195.0193 3201.2388 3204.2981 3211.5477 3216.6782 3777.9439 5.0332 7.1521 7.2124 5.6056 6.7946 5.3817 5.5393 8.1469 11.5122 4.5201 6.3851 6.1885 6.3278 5.7907 6.4027 6.6178 4.0705 3.6612 5.7512 3.0504 7.2067 1.4322 3.0671 3.8623 4.8819 2.8245 6.0221 5.5079 8.6192 7.1235 6.3748 5.7606 5.6311 3.6718 2.6672 3.1317 1.4340 6.2062 1.2601 1.7549 1.4120 3.0528 3.9591 2.0791 1.4673 1.4928 1.3629 1.3900 1.3254 1.5568 4.8151 3.0120 7.2579 3.9486 2.4814 2.1299 2.0822 1.9503 2.5483 1.3698 2.2711 1.1301 2.6298 4.4256 2.7269 3.0359 1.8022 3.2308 2.0161 2.5171 1.6834 1.2107 2.9488 2.5136 2.0586 2.1207 2.3081 2.5145 5.5347 5.3467 5.0451 5.8975 7.1702 5.8697 1.0906 1.0912 1.0927 1.0870 1.0921 1.0882 1.0904 1.0954 1.0948 1.0924 1.0933 1.0662 0.0029 0.0075 0.0111 0.0102 0.0195 0.0232 0.0696 0.1459 0.2335 0.1290 0.2112 0.2496 0.3030 0.3632 0.4380 0.5290 0.3572 0.3641 0.5906 0.3259 0.8051 0.1700 0.3840 0.5212 0.8233 0.4867 1.2359 1.1785 2.1181 1.7574 1.6167 1.6563 1.7918 1.2029 0.8872 1.0463 0.5038 2.5070 0.5141 0.7533 0.6452 1.4567 2.0389 1.1038 0.8120 0.8338 0.7878 0.8262 0.7905 0.9511 3.0046 1.8971 4.7268 2.6543 1.6981 1.6006 1.5915 1.5179 2.0868 1.1361 1.8932 0.9599 2.2651 3.9460 2.4770 2.7886 1.7935 3.2628 2.0845 2.6178 1.8369 1.3472 3.5869 3.0997 2.5684 2.6848 3.0485 3.5043 8.2644 8.1233 7.7589 9.2399 11.2638 9.3530 6.3896 6.4417 6.4819 6.4512 6.5407 6.5211 6.5583 6.6137 6.6232 6.6386 6.6650 8.9658 0.1131 0.1916 0.2709 0.2442 0.1882 0.0594 0.4278 0.4023 1.2310 0.2329 1.0106 0.3990 1.4991 1.9615 2.8678 0.6611 9.0342 6.3159 2.6719 0.0826 5.3103 83.6126 34.9850 1.4785 10.3750 10.3117 3.6136 15.9484 7.8882 1.9597 8.6175 7.3782 1.6831 2.6641 22.3012 7.5798 52.3444 16.2248 1.7363 73.8144 0.9422 28.6309 16.1309 0.3697 3.9432 1.3221 0.5830 0.7342 0.1945 0.8240 20.7986 27.6378 51.8629 10.9523 9.3822 3.9639 0.7133 8.3194 24.7880 68.2716 13.3017 1.7704 11.4193 1.6095 11.6729 103.8106 20.2401 4.6231 4.4757 3.5400 85.4241 3.4777 18.8547 72.2168 18.6730 32.0146 19.2009 117.9998 70.6904 11.7246 33.9260 3.4363 9.6691 36.6136 16.4646 17.7289 1.1284 1.7190 7.8262 4.0171 1.5927 3.2445 1.6393 2.8376 1.4291 80.4599 0.04 0.05 -0.12 0.01 0.10 -0.05 0.02 -0.07 0.01 -0.04 0.05 0.07 -0.08 -0.02 0.09 0.01 -0.04 0.01 0.01 -0.03 0.00 0.01 -0.03 -0.00 -0.01 -0.02 0.04 -0.05 0.17 0.08 0.07 -0.18 -0.10 0.03 0.00 -0.06 -0.00 -0.08 0.08 -0.01 0.02 0.04 -0.05 -0.04 0.07 -0.05 0.21 0.06 0.07 -0.14 -0.12 0.03 0.00 -0.06 -0.00 -0.09 0.09 0.01 0.05 -0.04 0.01 -0.04 0.02 -0.08 0.03 0.09 -0.10 0.29 0.16 0.12 -0.33 -0.17 -0.02 -0.12 0.13 0.02 -0.06 0.00 0.02 0.04 0.03 -0.05 -0.07 0.06 -0.10 0.36 0.13 0.12 -0.26 -0.20 0.04 0.04 -0.11 -0.02 -0.13 0.15 0.02 -0.04 0.02 -0.11 0.05 0.11 -0.02 0.10 -0.10 0.00 -0.18 -0.10 -0.03 0.02 0.03 -0.09 -0.01 -0.05 0.36 -0.03 0.14 -0.04 0.04 0.03 -0.03 0.04 0.02 -0.05 0.03 0.02 -0.00 0.02 0.03 -0.03 0.01 0.00 -0.03 0.02 0.01 -0.03 0.06 -0.03 -0.07 -0.01 0.09 -0.17 0.02 -0.05 0.26 -0.00 0.13 -0.02 -0.06 -0.04 -0.02 -0.05 -0.03 -0.04 0.05 -0.03 -0.07 -0.02 0.10 -0.01 -0.09 -0.06 -0.06 0.01 0.04 0.18 -0.04 0.06 -0.04 0.03 0.01 -0.04 0.04 0.02 -0.08 -0.04 0.13 -0.03 -0.03 0.02 -0.37 0.03 -0.13 0.41 0.00 0.19 -0.02 -0.09 -0.05 -0.01 -0.07 -0.04 -0.03 0.08 -0.07 -0.09 -0.05 0.16 -0.06 0.01 0.05 0.27 -0.06 0.07 -0.05 0.05 0.12 -0.08 0.22 0.09 -0.07 -0.06 0.00 -0.15 -0.10 -0.10 0.14 -0.10 0.01 -0.03 -0.07 0.00 -0.03 -0.08 -0.03 0.03 -0.04 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 -0.00 -0.02 -0.08 -0.04 0.04 0.04 0.03 0.10 -0.04 -0.05 -0.16 -0.09 -0.07 0.12 -0.08 0.03 -0.07 0.08 0.03 -0.03 0.00 -0.00 0.13 0.12 -0.02 0.19 0.04 -0.10 -0.06 0.10 0.04 0.20 0.12 -0.10 -0.00 -0.11 -0.06 -0.07 -0.02 0.00 -0.00 -0.14 -0.06 0.10 -0.09 -0.05 -0.07 -0.07 0.03 -0.27 -0.08 -0.11 0.23 -0.07 0.08 -0.09 0.14 0.06 -0.02 0.02 -0.00 0.13 0.18 -0.01 0.25 0.03 -0.16 0.27 0.18 -0.15 0.01 -0.12 -0.08 0.03 0.09 -0.12 -0.02 0.17 0.02 -0.02 -0.07 -0.03 -0.06 0.04 0.01 -0.05 -0.02 0.06 0.01 -0.04 -0.04 0.01 -0.04 -0.06 0.03 -0.03 -0.02 -0.01 -0.02 -0.00 0.02 -0.18 -0.14 -0.01 0.13 0.04 0.04 0.00 -0.02 0.04 -0.09 0.05 -0.03 0.02 -0.01 -0.02 -0.04 0.03 0.01 -0.12 -0.12 -0.02 0.20 0.06 0.04 -0.04 0.08 0.04 -0.14 0.15 -0.01 0.08 -0.01 0.04 -0.11 0.17 -0.07 0.02 0.04 0.04 -0.32 -0.21 -0.03 0.23 0.10 0.04 -0.11 0.04 -0.02 -0.05 -0.01 -0.02 0.04 -0.03 -0.00 -0.08 0.04 0.02 -0.22 -0.17 -0.04 0.35 0.14 0.04 -0.01 0.08 0.05 -0.19 0.21 0.05 -0.15 0.25 -0.10 0.04 0.06 -0.05 0.12 -0.07 -0.09 0.00 0.11 -0.06 0.02 -0.05 0.35 -0.08 0.14 0.03 -0.03 -0.01 -0.06 -0.01 -0.05 -0.06 -0.04 -0.03 -0.03 -0.00 -0.02 -0.05 -0.02 -0.05 -0.04 -0.03 -0.00 -0.09 -0.06 -0.02 -0.01 0.06 -0.04 0.00 -0.04 0.00 0.16 -0.05 0.05 -0.13 -0.00 -0.09 -0.05 -0.02 0.04 -0.10 -0.05 0.02 0.03 0.09 -0.04 0.05 -0.02 0.01 -0.08 -0.02 0.06 0.06 0.05 -0.01 0.29 -0.07 0.12 -0.02 -0.02 -0.01 -0.10 -0.07 -0.04 -0.01 -0.09 0.02 -0.06 0.06 -0.05 0.21 -0.05 0.07 -0.32 0.03 -0.18 -0.03 -0.00 0.07 -0.12 -0.05 0.03 0.04 0.14 -0.06 0.07 -0.06 0.03 0.09 0.07 -0.02 0.46 -0.10 0.21 -0.03 -0.03 0.04 -0.04 -0.01 0.14 0.01 -0.00 -0.12 -0.02 0.15 -0.01 0.08 0.03 0.10 0.00 0.02 -0.12 -0.00 -0.01 -0.10 0.02 0.03 -0.12 -0.02 0.05 -0.08 0.04 0.04 -0.02 -0.05 -0.09 -0.10 -0.01 -0.04 0.03 0.05 0.05 -0.17 -0.05 0.13 -0.09 0.04 0.01 0.02 0.03 0.04 0.06 -0.06 -0.10 -0.03 -0.02 -0.13 0.19 0.04 -0.02 -0.04 -0.02 -0.03 0.05 0.00 -0.12 0.16 0.05 0.10 0.08 0.08 0.09 -0.02 -0.08 -0.13 -0.16 0.08 0.10 -0.30 0.01 0.03 -0.12 -0.08 0.16 -0.15 0.07 -0.05 0.03 0.06 0.09 0.12 -0.10 -0.16 -0.04 -0.05 -0.19 0.33 0.07 -0.01 -0.08 -0.01 -0.19 0.29 0.08 0.12 0.15 -0.01 -0.12 0.13 -0.02 0.02 0.08 -0.03 0.10 -0.06 0.00 0.12 -0.02 0.01 0.04 0.03 0.01 0.03 -0.06 0.01 0.00 -0.09 0.00 -0.01 0.01 0.01 0.03 -0.07 0.04 -0.03 -0.08 -0.02 -0.02 -0.08 0.02 0.03 -0.08 -0.04 -0.13 0.21 0.01 0.09 -0.07 0.02 0.01 -0.02 0.04 -0.04 -0.03 -0.03 -0.02 -0.03 0.05 0.11 -0.21 -0.05 -0.14 0.20 -0.00 -0.02 0.00 0.01 0.03 -0.08 0.01 0.09 0.03 0.08 -0.03 -0.09 -0.05 -0.01 -0.09 -0.07 -0.22 0.34 -0.04 0.04 -0.04 0.01 0.12 -0.11 0.02 -0.03 -0.02 0.07 -0.05 -0.02 -0.07 -0.02 -0.01 0.08 0.19 -0.35 -0.10 -0.24 0.38 0.03 0.07 -0.16 0.01 0.10 0.07 0.19 -0.04 -0.05 -0.07 0.24 0.07 -0.06 0.14 0.08 -0.02 -0.03 0.01 0.04 0.06 -0.02 -0.03 0.05 0.07 -0.01 -0.11 -0.00 0.03 0.07 0.10 -0.08 0.06 0.04 -0.02 -0.21 -0.07 0.02 -0.21 -0.07 0.03 0.00 0.07 -0.01 0.14 0.05 -0.08 0.01 0.04 -0.04 0.09 0.01 -0.02 -0.20 -0.10 0.03 -0.21 -0.10 -0.06 -0.04 0.04 -0.08 0.14 -0.03 -0.02 -0.09 -0.06 -0.10 0.04 -0.01 0.06 -0.00 -0.01 -0.04 -0.23 -0.08 0.05 -0.25 -0.07 0.00 0.18 0.05 -0.07 0.16 0.10 -0.13 -0.01 0.06 -0.05 0.15 -0.00 -0.04 -0.19 -0.11 0.06 -0.21 -0.11 -0.06 -0.11 0.02 -0.13 0.22 -0.08 -0.15 0.03 -0.04 0.14 -0.04 -0.02 0.34 -0.15 -0.01 -0.16 -0.18 -0.13 -0.03 0.04 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.05 0.00 -0.03 -0.12 0.03 -0.00 0.09 0.02 0.02 -0.09 0.00 -0.04 -0.17 0.13 0.03 -0.18 0.12 0.06 0.12 0.01 0.02 0.13 0.00 0.02 -0.09 0.01 -0.04 -0.08 -0.00 -0.03 -0.19 0.15 0.04 -0.19 0.15 0.07 0.09 -0.01 0.01 0.11 -0.01 0.02 -0.20 0.06 0.00 0.11 -0.02 0.02 0.05 -0.02 0.04 -0.20 0.14 0.05 -0.20 0.16 0.06 0.12 0.01 0.02 -0.03 0.04 -0.05 -0.14 0.02 -0.07 -0.13 -0.00 -0.05 -0.17 0.15 0.06 -0.18 0.18 0.07 0.09 -0.02 0.02 0.10 -0.00 0.03 0.11 -0.03 0.03 0.16 -0.03 0.10 0.04 0.01 -0.01 -0.08 -0.05 0.11 -0.13 -0.12 0.02 0.05 -0.04 0.02 0.02 0.04 -0.03 -0.01 0.01 -0.00 -0.02 0.06 -0.10 0.01 0.02 -0.00 0.12 0.01 0.11 0.00 0.05 -0.09 -0.07 0.02 -0.10 0.01 0.02 -0.00 0.00 0.02 0.00 0.19 -0.04 0.14 0.19 0.02 0.10 0.00 0.01 -0.03 -0.10 -0.03 -0.05 -0.00 0.02 -0.00 -0.01 0.01 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.01 -0.14 0.02 -0.11 0.03 0.06 -0.10 -0.10 0.02 -0.14 0.00 0.03 -0.00 -0.15 -0.20 0.10 0.33 -0.08 0.24 0.33 0.04 0.17 0.05 0.01 0.00 -0.13 -0.05 -0.05 -0.00 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.42 0.05 -0.28 0.00 0.03 -0.08 0.02 -0.05 0.05 -0.10 0.29 0.01 -0.01 0.07 0.01 -0.03 -0.11 0.10 0.00 -0.02 -0.01 0.02 0.03 -0.08 -0.04 -0.13 0.20 0.07 -0.10 -0.10 0.04 0.04 -0.05 -0.01 0.04 -0.06 -0.04 -0.13 0.19 -0.02 -0.08 0.12 0.08 -0.01 -0.08 0.04 -0.16 0.00 0.04 0.04 -0.01 -0.02 0.04 -0.02 -0.02 -0.09 0.11 0.03 0.06 -0.12 0.02 0.02 0.00 0.03 0.06 -0.12 -0.08 0.01 0.08 0.07 0.06 -0.06 -0.02 0.04 -0.07 -0.02 -0.09 0.13 -0.12 0.23 0.07 0.15 0.03 -0.13 0.06 -0.28 0.01 0.06 0.04 0.01 -0.05 0.03 -0.01 -0.02 -0.09 0.11 0.07 0.18 -0.31 0.07 0.17 -0.31 -0.17 0.06 0.12 0.07 0.02 0.04 0.11 -0.09 0.14 -0.11 -0.09 -0.01 -0.08 -0.14 0.02 -0.07 -0.09 0.03 -0.00 -0.00 -0.03 0.05 0.07 -0.16 0.02 0.06 -0.01 -0.06 -0.04 0.05 0.14 0.09 -0.11 0.04 0.09 -0.15 0.02 0.06 -0.01 -0.02 0.09 0.01 -0.17 -0.10 0.01 -0.17 -0.05 0.01 0.16 0.08 -0.03 0.02 0.07 -0.08 -0.03 0.04 -0.01 -0.08 0.06 0.04 0.11 0.05 -0.01 -0.08 0.04 0.03 0.06 -0.15 0.09 0.20 0.10 -0.14 0.00 0.09 -0.17 -0.02 0.13 0.02 -0.13 -0.06 0.05 -0.31 -0.10 -0.02 -0.30 -0.03 -0.06 0.18 0.09 -0.00 -0.05 0.04 -0.05 -0.03 -0.00 -0.04 -0.11 0.05 0.07 -0.11 0.01 0.06 0.27 -0.20 0.16 -0.08 -0.08 -0.10 0.04 -0.04 0.05 -0.15 0.01 0.08 -0.04 -0.02 0.02 0.04 0.18 -0.08 -0.02 0.03 0.06 0.01 0.02 -0.04 -0.01 -0.08 0.04 -0.06 0.14 0.15 0.03 0.03 -0.02 0.02 0.03 -0.03 -0.02 -0.14 0.03 0.06 -0.14 0.03 -0.14 0.06 0.12 -0.07 0.24 0.02 0.04 0.04 0.00 0.01 0.04 -0.01 0.06 -0.11 0.02 0.14 -0.08 -0.06 0.04 0.03 0.01 0.15 -0.07 -0.09 0.11 0.04 -0.04 0.05 0.04 -0.03 0.01 0.04 -0.04 0.05 -0.22 0.02 -0.17 0.02 0.16 -0.26 0.01 0.16 -0.13 0.39 -0.01 0.04 0.04 0.00 -0.01 0.04 -0.00 0.06 -0.04 0.07 0.16 -0.05 -0.12 0.19 -0.01 -0.18 0.27 -0.03 -0.08 -0.05 -0.07 -0.03 0.05 0.00 -0.02 -0.12 0.34 0.02 -0.01 -0.10 0.06 0.00 -0.05 0.05 -0.04 0.04 0.01 -0.01 -0.03 0.00 0.01 0.05 -0.07 -0.05 -0.01 0.03 0.01 -0.02 0.02 0.02 -0.01 0.01 0.02 0.06 -0.17 0.08 0.09 -0.19 0.02 -0.09 0.08 0.03 -0.04 0.09 0.01 0.01 0.04 0.02 0.01 0.02 0.06 0.06 -0.14 0.05 -0.05 0.04 0.03 0.01 0.03 0.03 -0.12 0.12 -0.09 -0.08 0.01 0.02 -0.01 0.03 0.03 -0.01 0.02 0.10 0.11 -0.31 -0.13 0.34 0.06 0.08 -0.11 0.15 0.11 -0.05 0.12 -0.01 0.03 0.03 0.01 0.01 0.03 0.07 0.12 -0.16 0.02 -0.12 0.15 -0.01 -0.24 0.34 -0.20 -0.07 -0.06 -0.02 -0.06 -0.03 -0.09 0.06 0.12 0.32 0.07 -0.00 -0.03 -0.09 0.04 -0.03 -0.03 0.03 0.01 0.07 0.03 -0.02 0.23 0.05 -0.09 -0.00 -0.02 -0.00 -0.00 0.05 -0.02 0.15 -0.02 -0.05 0.13 -0.01 -0.08 0.01 0.01 -0.01 -0.06 -0.02 -0.04 -0.07 0.05 -0.03 -0.01 0.06 0.03 -0.10 -0.16 -0.03 -0.09 -0.14 0.01 0.05 0.05 0.09 -0.03 0.00 -0.03 -0.11 -0.13 0.10 0.03 0.02 -0.02 -0.08 0.03 -0.02 0.20 0.01 -0.08 0.20 0.00 -0.02 -0.13 -0.05 0.38 0.23 -0.25 -0.08 -0.09 0.08 -0.04 -0.01 0.05 0.05 -0.16 -0.18 -0.01 -0.11 -0.16 0.01 0.13 0.10 0.15 -0.07 -0.01 0.16 0.06 0.02 -0.00 -0.09 0.02 -0.08 0.11 0.06 -0.13 -0.09 0.01 0.22 0.10 0.02 -0.02 -0.06 0.03 -0.01 0.02 0.00 0.13 -0.01 0.03 0.06 -0.09 -0.08 0.19 -0.02 0.03 0.00 0.03 0.07 -0.01 -0.04 -0.10 -0.02 -0.07 -0.05 0.19 -0.12 -0.02 0.08 0.07 0.06 -0.04 -0.02 0.07 -0.01 0.05 0.05 -0.04 0.09 -0.06 -0.07 0.08 -0.01 0.07 -0.18 -0.10 -0.09 0.02 -0.00 -0.12 0.08 -0.02 -0.10 -0.11 -0.09 0.01 -0.04 0.01 -0.05 -0.08 -0.10 -0.05 -0.10 -0.10 0.09 0.18 0.13 0.24 0.28 -0.09 -0.08 -0.05 0.10 -0.01 0.08 0.05 -0.02 0.10 -0.03 -0.01 0.12 -0.02 0.07 -0.30 -0.18 -0.21 0.10 0.02 -0.22 -0.15 -0.14 0.04 -0.06 -0.02 0.04 -0.01 0.00 0.06 -0.04 -0.06 0.13 0.01 -0.12 0.02 -0.07 0.06 0.05 0.02 0.02 -0.05 0.01 -0.08 -0.01 -0.11 -0.07 -0.08 0.02 -0.06 -0.14 0.06 0.02 0.04 -0.10 -0.04 0.01 -0.09 -0.07 -0.10 0.04 0.06 -0.07 -0.08 0.04 -0.01 -0.03 0.10 0.02 0.06 0.07 0.01 0.05 0.06 -0.01 0.08 0.05 -0.08 0.05 0.10 -0.01 -0.02 -0.01 0.02 0.10 0.08 0.01 0.10 -0.03 -0.07 -0.02 -0.04 0.09 -0.14 -0.08 0.03 -0.17 -0.11 -0.09 -0.15 0.08 0.15 0.51 -0.28 0.09 -0.08 0.20 0.15 0.09 0.14 0.01 0.05 0.05 -0.05 0.08 0.07 -0.09 0.05 0.16 0.05 -0.05 -0.02 0.09 0.18 -0.10 -0.18 -0.02 -0.14 -0.00 -0.00 -0.00 -0.01 -0.02 0.03 -0.01 -0.03 0.02 -0.21 0.05 -0.11 0.22 -0.04 0.10 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.20 -0.03 0.09 -0.18 0.03 -0.10 -0.01 -0.00 -0.03 0.01 0.02 -0.01 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.04 0.01 0.02 0.04 -0.04 -0.00 0.01 0.02 -0.05 -0.02 0.38 0.01 0.50 -0.07 0.23 -0.49 0.09 -0.25 -0.02 -0.02 -0.05 0.03 0.04 -0.01 0.01 0.03 -0.05 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.07 -0.05 -0.03 -0.17 0.20 0.05 -0.01 0.09 0.05 0.05 -0.01 -0.03 0.01 -0.03 -0.00 -0.04 0.08 0.00 -0.12 0.07 -0.06 0.00 0.05 0.01 -0.03 -0.03 -0.08 -0.13 -0.02 0.09 -0.10 0.03 -0.07 0.05 0.01 -0.02 0.05 -0.04 -0.01 0.04 -0.06 0.05 -0.03 -0.03 -0.05 0.14 -0.14 0.07 0.13 -0.13 -0.00 0.11 0.00 0.03 0.05 0.03 -0.01 0.19 -0.12 0.02 0.05 0.10 0.02 0.05 -0.01 -0.20 -0.27 -0.02 0.22 -0.19 0.07 -0.01 0.04 -0.13 0.06 -0.09 0.06 -0.05 0.08 -0.13 0.09 -0.04 -0.01 -0.21 0.17 -0.26 0.26 0.17 -0.21 0.01 0.20 -0.02 0.07 0.02 0.03 0.03 0.02 0.16 0.03 0.06 0.02 0.01 0.01 0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.04 0.19 0.12 0.04 -0.18 -0.09 0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.02 -0.00 0.00 0.03 -0.18 -0.11 -0.02 0.19 0.08 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.09 0.41 0.24 0.10 -0.40 -0.19 -0.01 -0.02 0.03 -0.03 0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.02 0.04 -0.36 -0.23 -0.04 0.38 0.18 -0.01 -0.03 0.02 -0.01 -0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.00 -0.00 0.13 0.16 0.12 0.06 -0.02 0.16 -0.07 0.05 -0.06 0.05 -0.01 0.04 0.04 0.03 -0.00 -0.09 -0.03 -0.04 -0.07 -0.01 0.10 -0.03 -0.09 -0.07 -0.13 0.03 -0.02 -0.08 -0.01 0.10 0.03 0.11 0.13 0.01 -0.02 -0.00 -0.01 -0.16 -0.10 -0.02 0.02 0.03 0.03 0.04 0.02 -0.03 0.04 -0.07 0.09 -0.01 -0.14 -0.08 -0.08 -0.07 -0.06 -0.20 -0.13 0.09 -0.03 -0.15 -0.06 -0.13 -0.10 -0.03 0.03 -0.04 -0.15 -0.00 0.14 0.11 0.23 0.28 -0.01 -0.12 -0.08 -0.08 0.21 -0.06 0.04 -0.00 0.07 0.14 0.06 0.08 -0.19 0.16 -0.14 0.18 0.02 -0.17 -0.08 -0.14 -0.11 -0.07 -0.20 -0.13 0.02 -0.10 -0.08 -0.11 0.03 -0.10 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.06 0.02 0.02 0.01 0.00 -0.04 0.01 -0.03 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.03 0.05 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.03 0.07 0.01 0.02 -0.06 -0.02 0.01 -0.03 0.04 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.04 -0.05 -0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.02 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.02 0.03 0.08 -0.15 -0.04 0.93 0.02 -0.10 0.03 -0.08 0.02 -0.00 -0.01 0.03 -0.02 0.02 -0.02 -0.01 0.02 0.03 0.10 -0.15 -0.01 -0.04 0.03 0.00 0.00 0.01 0.05 0.01 0.02 -0.06 -0.05 -0.03 0.02 0.01 0.05 -0.07 -0.07 -0.05 0.05 -0.02 0.01 0.01 -0.03 0.02 -0.01 0.01 -0.04 -0.02 -0.02 0.04 0.10 0.10 -0.06 -0.08 0.01 -0.05 -0.04 0.01 0.06 0.00 0.05 0.07 0.09 0.04 -0.10 0.03 0.04 0.15 0.00 -0.01 -0.02 0.02 -0.03 0.01 -0.01 0.00 -0.03 0.03 -0.01 -0.04 0.05 -0.08 0.08 0.02 0.11 0.03 0.04 -0.05 -0.07 0.02 0.04 -0.03 -0.04 -0.01 -0.01 -0.08 0.05 0.10 0.03 0.12 0.14 -0.01 -0.04 0.33 -0.09 0.68 -0.02 0.05 -0.02 0.00 0.09 -0.05 0.05 -0.08 0.07 -0.04 0.06 0.04 -0.04 0.01 -0.21 0.25 -0.03 0.14 0.05 -0.06 0.01 -0.07 -0.12 0.01 -0.03 -0.03 -0.01 -0.04 0.05 0.02 0.02 0.02 -0.04 -0.08 0.05 -0.02 0.03 0.05 -0.00 0.03 -0.04 0.00 -0.05 -0.03 -0.03 -0.01 0.04 -0.00 0.09 -0.17 0.04 -0.08 -0.02 0.03 0.05 -0.02 0.03 0.01 -0.00 -0.17 0.24 0.06 0.14 -0.06 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.00 0.00 0.01 -0.02 0.07 0.02 -0.08 -0.02 0.00 0.16 0.05 -0.05 -0.04 0.01 0.03 -0.03 -0.05 0.00 -0.03 -0.02 0.12 0.08 -0.01 0.09 0.06 0.12 0.31 -0.28 0.03 -0.40 -0.11 0.12 -0.03 0.09 0.14 -0.01 0.08 -0.04 0.04 -0.00 -0.03 0.07 0.02 0.13 0.17 -0.35 -0.07 -0.01 0.23 -0.02 0.09 -0.19 -0.15 0.02 -0.08 0.01 0.00 -0.02 -0.08 -0.01 0.01 -0.08 0.08 -0.12 -0.08 -0.03 -0.04 -0.08 0.00 -0.01 0.08 0.03 -0.09 0.07 -0.07 0.04 0.03 0.09 -0.20 0.22 0.00 0.11 -0.00 -0.02 0.05 0.05 -0.04 0.10 -0.04 -0.04 0.11 -0.02 0.03 -0.09 0.02 -0.02 0.02 0.01 0.01 0.05 -0.01 0.03 -0.03 0.04 0.00 0.03 -0.03 -0.02 0.11 -0.05 -0.10 0.15 -0.04 -0.04 -0.06 0.03 0.14 -0.14 0.05 -0.06 0.04 -0.10 0.03 0.12 0.06 0.02 0.16 -0.02 0.02 -0.07 -0.11 -0.10 0.05 -0.17 -0.02 -0.03 -0.18 0.02 -0.04 -0.04 0.12 0.01 0.15 0.13 0.03 -0.04 -0.05 0.16 -0.06 -0.25 0.36 0.09 0.27 -0.33 0.17 -0.08 0.09 0.00 0.01 0.00 0.03 -0.03 -0.01 -0.03 -0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.02 0.02 -0.03 0.06 0.01 -0.05 0.19 0.11 0.02 0.06 -0.05 -0.02 0.01 -0.03 -0.01 -0.03 0.00 -0.00 -0.03 -0.01 0.01 -0.04 0.02 0.04 0.02 -0.01 0.00 -0.01 -0.03 -0.00 -0.02 -0.00 -0.00 -0.05 -0.02 0.01 -0.04 -0.03 0.00 -0.06 0.01 0.01 -0.04 0.05 -0.02 0.22 0.11 0.03 -0.02 -0.08 -0.02 -0.02 0.01 0.04 -0.34 -0.17 0.07 -0.34 -0.17 0.04 0.02 -0.00 -0.03 0.03 0.02 0.02 -0.01 -0.02 0.01 -0.05 0.01 0.04 -0.42 -0.24 0.07 -0.42 -0.24 -0.00 -0.07 0.03 -0.05 -0.06 0.13 0.03 0.02 -0.16 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.18 -0.01 -0.03 -0.02 -0.03 0.24 0.11 0.01 0.02 0.08 -0.06 0.04 0.05 0.02 0.12 0.17 -0.00 -0.02 -0.01 0.08 -0.09 -0.24 0.03 -0.13 0.13 0.07 -0.10 0.10 -0.01 0.02 -0.05 0.04 -0.01 0.03 -0.01 -0.08 -0.03 0.02 -0.07 -0.05 -0.03 -0.04 0.10 0.06 -0.04 0.06 -0.02 0.10 -0.09 -0.02 0.06 -0.01 -0.12 0.04 -0.09 -0.06 -0.02 0.03 0.02 -0.11 -0.08 0.02 -0.03 0.08 0.12 -0.05 -0.02 0.08 -0.01 0.01 -0.08 -0.04 -0.04 0.03 0.30 0.18 -0.00 0.01 0.18 -0.09 0.07 0.26 0.11 0.14 0.14 0.11 0.11 -0.12 -0.06 0.19 -0.06 -0.22 0.21 0.12 0.09 -0.14 -0.21 0.06 -0.06 -0.00 0.01 0.00 0.19 0.02 0.03 0.09 0.02 0.22 -0.01 0.04 -0.03 -0.02 -0.03 -0.03 -0.07 0.01 0.12 -0.15 -0.06 -0.09 0.01 0.12 -0.07 0.06 -0.05 0.03 -0.12 -0.05 -0.03 -0.10 0.02 -0.15 -0.02 0.02 -0.03 0.09 0.05 -0.06 0.03 0.01 -0.02 0.03 -0.05 -0.03 -0.11 -0.02 0.09 -0.10 0.06 -0.06 -0.07 -0.07 0.06 0.00 -0.08 0.09 0.11 -0.08 -0.01 0.05 -0.00 -0.16 0.03 0.03 0.00 -0.03 0.11 0.01 -0.09 0.13 -0.07 0.07 -0.03 0.00 0.14 0.02 0.03 0.01 0.05 -0.08 -0.02 -0.04 -0.06 -0.24 0.19 0.12 -0.34 0.18 0.12 -0.11 -0.14 0.23 -0.12 -0.17 0.32 0.08 0.04 -0.21 0.05 0.04 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.18 -0.11 0.34 0.01 0.38 0.13 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.05 -0.10 -0.17 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.33 -0.12 0.16 0.09 -0.30 0.02 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.05 0.07 0.11 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.12 -0.18 -0.31 0.13 -0.17 -0.32 0.01 0.04 0.01 -0.01 0.03 0.01 -0.01 -0.03 0.05 -0.01 -0.03 0.06 0.00 0.01 -0.02 0.07 -0.11 -0.21 0.01 0.00 0.00 -0.00 -0.04 0.08 0.01 0.03 -0.03 -0.00 0.00 0.03 0.02 0.02 -0.01 0.00 -0.07 0.01 0.01 0.05 -0.08 0.01 -0.07 -0.05 -0.04 -0.03 -0.00 -0.26 0.09 -0.22 0.29 0.14 -0.13 0.04 -0.04 -0.03 -0.11 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 -0.02 -0.29 -0.12 0.09 0.26 -0.07 0.18 0.11 -0.02 0.04 -0.03 0.03 0.03 -0.01 -0.03 0.10 -0.01 0.09 0.03 0.00 0.03 -0.01 -0.17 0.10 -0.26 0.21 0.13 -0.21 -0.12 0.01 -0.02 0.00 0.03 -0.03 0.00 0.01 0.01 0.03 0.02 -0.01 -0.20 -0.20 0.12 0.18 -0.16 0.18 0.11 -0.08 0.05 0.06 -0.07 0.06 -0.08 0.06 -0.00 -0.00 0.02 -0.04 -0.02 -0.01 -0.01 -0.04 -0.02 0.03 0.00 -0.05 -0.10 -0.01 -0.03 -0.04 -0.04 0.02 0.04 -0.03 0.12 -0.03 0.02 0.01 -0.01 0.01 0.18 0.12 0.07 0.06 -0.02 -0.07 -0.01 -0.07 0.13 -0.00 -0.02 -0.10 0.10 0.10 0.30 0.00 0.14 0.04 -0.04 -0.05 0.01 0.01 0.03 -0.09 -0.01 0.03 0.12 -0.00 0.09 -0.29 0.06 -0.09 0.08 -0.05 -0.08 -0.01 -0.05 -0.00 0.01 -0.22 -0.05 -0.01 -0.06 0.04 -0.07 0.03 -0.05 0.11 0.04 -0.01 0.31 -0.01 0.09 0.00 -0.05 -0.10 -0.03 -0.06 -0.04 -0.05 -0.06 0.01 -0.08 0.07 0.10 0.13 0.09 0.13 -0.27 0.21 -0.14 -0.18 0.21 -0.15 0.20 -0.14 0.02 0.01 -0.07 0.05 -0.05 -0.05 -0.04 0.02 -0.00 -0.00 0.01 0.04 -0.01 -0.03 0.03 0.07 0.03 -0.02 -0.06 0.04 -0.17 -0.02 0.01 -0.10 -0.05 0.17 -0.07 0.05 -0.04 -0.10 0.05 -0.01 0.10 0.05 -0.04 0.11 0.04 0.13 0.19 0.08 0.20 -0.03 -0.03 -0.04 0.03 0.09 0.02 -0.02 -0.05 0.02 -0.07 -0.04 -0.01 -0.07 -0.06 -0.15 0.11 0.08 -0.11 -0.16 -0.07 -0.02 0.13 0.07 -0.10 0.14 0.00 0.03 0.08 -0.04 -0.01 0.10 0.04 -0.05 0.09 0.03 0.21 0.16 0.09 0.01 -0.04 0.02 0.00 0.07 0.04 0.04 0.08 -0.04 0.06 -0.32 -0.17 0.01 -0.33 -0.19 -0.17 -0.09 0.08 -0.14 -0.19 0.01 0.12 0.21 0.13 0.04 0.08 -0.06 -0.02 -0.03 -0.03 0.08 0.01 0.02 -0.01 -0.00 0.11 0.10 -0.05 -0.07 0.02 0.06 0.12 0.12 0.07 -0.01 -0.00 0.06 0.03 0.15 0.02 -0.20 0.05 0.12 -0.05 -0.06 -0.04 -0.03 -0.05 -0.04 -0.02 0.08 -0.03 0.21 -0.01 -0.13 0.02 0.00 -0.04 -0.13 -0.07 0.07 0.05 -0.08 0.01 0.02 -0.06 0.03 -0.00 0.05 0.11 -0.02 -0.08 -0.07 -0.19 0.02 -0.05 -0.02 -0.10 0.09 0.14 -0.09 -0.10 0.03 -0.08 -0.10 -0.04 -0.06 -0.08 -0.06 -0.06 -0.14 0.35 -0.04 -0.01 0.26 -0.09 -0.08 -0.09 -0.13 -0.05 0.02 -0.14 0.08 0.01 -0.12 0.06 0.04 0.08 0.04 -0.25 0.03 -0.19 -0.16 0.00 0.09 0.26 -0.22 -0.08 -0.04 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.07 0.06 -0.01 0.05 0.07 -0.02 0.02 -0.01 -0.02 -0.01 -0.03 0.20 0.11 0.02 -0.10 0.13 0.05 -0.03 0.04 0.02 -0.08 -0.04 0.02 -0.09 -0.04 0.09 0.10 -0.08 0.05 0.01 -0.04 -0.06 0.02 0.01 -0.05 0.00 -0.02 -0.01 0.09 0.05 -0.01 0.09 0.05 -0.01 -0.01 0.07 -0.05 -0.08 0.04 0.03 -0.16 -0.09 -0.02 0.07 -0.02 -0.05 0.02 -0.04 0.05 -0.31 -0.16 0.06 -0.30 -0.15 0.12 0.24 -0.26 -0.02 -0.01 -0.05 -0.23 0.05 -0.07 -0.21 0.06 -0.11 -0.03 0.18 0.09 -0.03 0.19 0.10 -0.02 -0.10 0.07 -0.00 0.01 -0.12 0.05 0.17 -0.14 -0.26 0.06 -0.14 0.01 0.01 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.13 -0.03 0.01 0.10 0.01 0.09 0.03 0.02 -0.00 0.02 -0.12 -0.06 -0.04 -0.01 0.05 0.13 0.03 0.03 -0.02 0.04 0.02 -0.02 0.03 0.03 -0.03 0.01 -0.07 -0.02 0.02 -0.01 -0.06 0.00 -0.08 -0.09 0.04 -0.00 -0.01 -0.05 -0.03 -0.00 -0.05 -0.03 -0.01 -0.03 0.02 0.02 0.01 0.05 -0.01 0.09 0.05 0.02 -0.02 -0.02 -0.11 -0.02 -0.03 -0.05 0.18 0.10 -0.05 0.18 0.11 0.01 0.06 -0.18 0.01 -0.01 0.01 -0.40 0.03 -0.20 -0.41 0.06 -0.16 -0.01 -0.09 -0.06 -0.00 -0.08 -0.04 -0.01 0.04 0.01 0.03 0.09 -0.07 0.03 0.04 -0.15 -0.48 0.04 -0.21 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.03 -0.02 0.02 0.02 0.13 0.10 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.04 0.02 0.01 0.10 -0.12 0.04 -0.12 0.09 0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.05 -0.08 0.12 0.01 0.01 0.04 -0.09 0.04 0.07 -0.02 -0.06 -0.10 0.02 0.02 0.01 0.01 0.02 0.01 -0.00 0.03 -0.07 0.04 0.08 -0.06 0.00 -0.03 -0.02 0.01 -0.05 0.01 -0.02 0.11 -0.07 0.04 -0.05 -0.03 0.03 -0.06 -0.03 -0.08 -0.25 0.40 0.01 -0.03 -0.05 -0.28 0.13 -0.11 -0.24 0.07 -0.21 0.03 0.03 0.03 0.02 0.02 0.01 -0.02 0.02 0.01 -0.07 -0.09 0.27 -0.08 -0.23 0.28 -0.27 0.15 -0.19 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.03 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.06 0.10 0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 -0.05 0.01 -0.01 -0.03 -0.01 0.03 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.02 -0.03 0.00 -0.00 -0.00 0.02 0.05 -0.08 -0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.04 -0.11 0.18 0.00 -0.01 -0.03 -0.00 -0.03 -0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.10 -0.25 0.40 -0.12 -0.30 0.49 -0.11 -0.30 0.48 -0.01 -0.03 0.01 0.01 0.01 0.01 0.25 0.03 0.04 -0.02 0.00 -0.05 -0.02 0.00 0.05 0.02 -0.04 -0.03 0.16 -0.02 -0.01 0.16 0.02 0.03 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 -0.12 0.12 -0.25 -0.17 -0.13 0.22 -0.06 -0.00 -0.02 -0.02 0.02 0.01 -0.04 0.02 0.03 -0.01 -0.01 -0.02 -0.06 0.10 -0.18 -0.10 -0.08 0.17 -0.06 0.01 -0.02 0.04 0.04 0.03 -0.05 -0.03 -0.02 0.04 -0.04 -0.03 0.00 0.02 -0.02 -0.38 -0.04 -0.20 -0.36 -0.25 -0.01 -0.02 -0.00 -0.06 -0.07 0.02 0.18 0.13 -0.00 0.10 0.13 -0.01 0.04 0.03 0.05 -0.14 0.02 -0.20 0.06 -0.07 0.05 0.09 0.01 0.05 0.05 0.02 -0.07 0.02 0.09 0.01 0.02 -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 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.05 0.02 0.01 -0.07 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.06 0.03 0.01 -0.08 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.30 -0.16 -0.09 0.41 0.23 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.42 -0.23 -0.09 0.54 0.30 -0.00 -0.02 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 -0.03 -0.02 -0.02 0.07 0.01 -0.00 0.08 0.04 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.06 -0.05 0.00 -0.06 -0.01 0.03 0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 0.02 0.01 -0.02 -0.02 0.02 -0.09 -0.07 0.01 -0.07 -0.01 0.03 0.00 -0.00 -0.02 -0.03 -0.02 -0.03 0.11 0.06 -0.01 0.03 0.00 0.01 0.01 -0.00 -0.09 0.42 0.22 -0.07 0.28 0.17 0.02 0.04 -0.05 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.09 0.56 0.29 -0.04 0.33 0.20 0.01 -0.08 0.05 0.00 -0.03 -0.04 -0.01 -0.00 0.06 0.00 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.02 0.01 -0.02 -0.01 0.03 0.03 -0.02 0.00 -0.01 -0.01 0.01 0.03 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.03 -0.03 -0.05 0.08 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 0.02 -0.01 0.02 0.06 -0.09 -0.01 -0.03 0.04 0.01 -0.01 -0.01 0.01 0.02 -0.03 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.02 -0.02 -0.02 0.10 0.28 -0.47 -0.01 -0.00 0.06 0.02 0.00 0.02 0.02 -0.01 -0.00 -0.02 -0.06 -0.03 -0.01 -0.06 -0.04 -0.13 -0.33 0.54 0.08 0.19 -0.33 -0.04 -0.13 0.21 0.02 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.04 0.02 -0.01 0.06 0.04 -0.03 -0.00 0.27 -0.03 -0.02 0.04 0.04 0.02 0.01 -0.04 0.02 0.02 0.01 -0.00 -0.01 -0.06 0.08 0.01 0.04 -0.08 -0.05 0.01 -0.03 -0.03 0.02 -0.02 -0.10 0.02 -0.01 -0.07 0.01 -0.04 -0.07 -0.08 0.08 -0.04 0.03 -0.12 -0.09 0.00 0.01 0.04 0.05 0.02 0.03 0.02 0.01 0.04 -0.04 -0.01 -0.06 0.02 -0.04 0.00 -0.03 0.09 0.03 0.05 -0.06 -0.05 -0.05 0.06 -0.11 0.03 0.38 0.38 -0.06 0.22 0.35 -0.05 0.17 -0.21 0.08 0.07 -0.17 0.15 0.00 -0.06 0.17 -0.07 -0.00 -0.01 0.13 0.06 -0.02 -0.02 0.32 -0.05 0.13 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.05 -0.02 -0.07 0.00 0.13 0.01 -0.15 -0.09 0.04 0.33 0.01 0.03 -0.08 -0.05 -0.04 0.02 0.11 0.02 0.09 -0.03 -0.01 -0.03 0.02 0.01 -0.03 -0.01 0.02 -0.00 -0.04 -0.01 -0.03 -0.02 -0.00 0.01 0.03 0.02 -0.05 -0.06 -0.05 0.04 0.05 -0.01 0.07 0.02 0.08 -0.04 0.06 -0.05 -0.07 -0.11 0.01 -0.03 -0.02 -0.01 0.06 0.00 0.01 0.02 0.01 -0.04 0.14 0.12 -0.04 0.22 0.12 -0.01 -0.00 -0.06 -0.02 -0.01 0.05 -0.04 0.02 0.01 0.01 -0.05 -0.07 -0.02 -0.38 -0.22 0.08 -0.38 -0.23 0.15 0.09 -0.26 -0.03 -0.29 0.14 0.00 -0.01 0.14 -0.04 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.00 -0.00 0.04 0.01 0.03 -0.12 0.02 0.04 -0.04 -0.02 -0.01 -0.01 0.03 -0.01 0.11 -0.04 0.07 0.01 0.00 -0.02 0.00 -0.03 0.01 0.01 -0.01 0.01 0.03 -0.00 -0.00 -0.09 0.01 -0.06 -0.08 0.01 -0.04 0.03 0.04 -0.02 0.02 0.00 0.05 0.05 -0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.12 0.02 -0.05 -0.00 0.09 0.02 -0.01 0.09 0.09 0.02 -0.02 0.04 0.05 0.00 -0.22 0.42 -0.07 0.18 0.33 -0.06 0.16 0.09 -0.08 -0.06 0.08 -0.12 -0.04 0.03 -0.08 0.04 -0.01 0.01 -0.06 -0.02 0.04 -0.04 0.57 -0.09 0.29 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.02 0.01 0.03 -0.05 0.02 0.00 0.05 0.03 0.01 -0.02 -0.01 -0.03 -0.01 -0.01 0.01 -0.04 -0.02 0.02 -0.09 -0.06 -0.00 -0.00 0.01 0.00 0.03 -0.04 0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 0.08 0.03 -0.02 0.03 -0.04 0.01 0.01 0.04 0.00 -0.01 -0.01 -0.00 -0.03 0.03 0.02 -0.00 0.01 -0.05 0.25 0.14 -0.11 0.57 0.29 -0.05 -0.13 0.21 -0.02 0.01 0.05 -0.05 0.00 -0.02 -0.02 0.01 -0.00 0.02 -0.16 -0.08 0.05 -0.41 -0.23 -0.07 -0.11 0.20 0.03 0.09 -0.09 0.04 0.10 -0.18 -0.08 0.01 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.03 -0.02 0.01 0.06 0.02 0.01 -0.03 -0.02 -0.01 -0.00 0.05 0.01 0.03 -0.01 -0.00 0.01 0.01 -0.01 0.04 0.03 -0.01 -0.01 0.01 0.02 0.05 -0.09 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.04 0.04 -0.07 -0.02 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.03 0.07 0.00 0.00 0.00 0.01 -0.08 -0.04 0.05 -0.25 -0.14 -0.11 -0.29 0.47 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.02 0.02 0.01 -0.03 0.18 0.09 -0.07 -0.26 0.40 0.05 0.08 -0.21 0.10 0.25 -0.38 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 0.00 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.11 -0.06 -0.01 0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.04 0.00 -0.04 -0.02 -0.01 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.10 0.64 0.34 0.05 -0.28 -0.16 0.01 0.01 -0.02 -0.01 0.00 0.02 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.08 -0.44 -0.23 -0.05 0.21 0.12 -0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.03 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 -0.12 0.02 -0.06 0.09 -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 0.04 -0.01 0.02 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.68 -0.11 0.32 -0.52 0.10 -0.25 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.20 0.04 -0.10 -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 -0.02 -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 -0.00 -0.01 -0.03 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 0.02 0.06 -0.09 -0.00 0.00 -0.00 -0.02 -0.05 0.08 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.08 0.20 -0.33 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.14 0.21 -0.13 -0.33 0.54 0.11 0.29 -0.48 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.04 0.01 0.01 0.00 0.01 -0.02 0.00 -0.05 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 -0.00 0.02 0.11 -0.02 0.06 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.13 0.02 -0.07 0.00 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.02 0.02 -0.00 -0.01 0.04 -0.19 0.03 -0.09 -0.56 0.10 -0.27 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.02 0.02 -0.01 0.00 -0.02 -0.00 0.63 -0.11 0.30 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.17 0.05 -0.00 -0.09 -0.01 0.06 0.05 0.04 -0.01 0.32 0.07 -0.03 0.03 -0.01 0.08 -0.01 -0.07 -0.05 0.02 -0.01 0.08 -0.13 -0.03 -0.04 0.09 -0.09 -0.07 -0.06 0.05 -0.02 0.04 0.03 -0.00 0.04 0.04 -0.04 -0.04 -0.03 -0.09 0.15 -0.05 0.09 -0.19 0.06 -0.00 0.02 -0.04 -0.05 -0.06 0.03 -0.01 0.02 -0.02 0.05 0.03 -0.04 0.01 0.00 0.13 0.08 -0.21 0.16 -0.14 0.18 0.09 0.13 -0.10 -0.06 0.01 0.02 -0.21 0.01 -0.04 -0.08 -0.06 -0.10 0.28 -0.14 0.39 0.12 0.17 -0.25 0.06 0.07 0.05 -0.07 -0.09 0.02 0.03 0.07 0.04 0.11 -0.00 0.11 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.10 0.03 -0.00 -0.05 -0.01 0.03 0.03 0.05 -0.00 0.19 0.02 -0.02 0.01 -0.00 0.04 -0.00 -0.05 -0.02 0.01 0.01 -0.06 0.13 0.04 0.09 -0.14 -0.06 -0.05 -0.04 0.03 -0.01 0.02 0.02 0.00 0.03 0.03 -0.03 -0.03 0.04 0.08 -0.14 -0.02 -0.07 0.12 0.03 0.00 0.01 -0.03 -0.03 -0.03 -0.02 -0.01 0.00 -0.01 0.03 0.02 -0.02 0.00 0.00 -0.25 -0.20 0.20 -0.15 0.08 -0.31 0.05 0.08 -0.03 -0.05 0.00 0.07 -0.16 0.01 -0.02 -0.07 -0.04 -0.08 -0.23 0.15 -0.33 -0.43 -0.21 0.27 0.03 0.06 0.04 -0.03 -0.05 -0.00 0.03 0.05 0.03 0.07 -0.00 0.07 0.03 0.03 0.02 0.00 -0.00 0.00 -0.00 0.01 0.09 -0.03 0.00 0.07 0.01 -0.03 -0.04 0.03 -0.07 -0.17 0.01 0.04 0.01 -0.07 -0.03 -0.02 0.01 0.02 -0.04 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.27 -0.28 -0.23 0.38 -0.07 0.03 0.02 -0.02 -0.04 -0.02 0.04 0.08 -0.02 -0.01 0.01 0.01 -0.00 0.00 0.03 -0.03 -0.01 0.03 0.04 0.04 -0.00 0.00 -0.01 -0.19 0.27 0.12 0.00 0.00 -0.03 0.01 0.05 0.03 -0.02 0.03 0.02 0.38 -0.17 0.05 0.02 0.01 0.03 0.03 0.04 -0.12 -0.07 0.13 0.06 -0.05 -0.01 -0.02 0.05 0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.10 0.04 -0.37 0.22 0.05 0.06 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.07 -0.06 0.05 0.13 0.04 -0.11 -0.11 -0.01 -0.06 0.15 -0.00 -0.01 0.02 0.02 0.01 -0.03 -0.00 0.02 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.02 0.02 -0.03 0.00 0.01 0.09 -0.16 -0.22 -0.10 0.11 0.23 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.02 -0.02 -0.01 0.02 0.08 -0.03 -0.05 -0.00 0.01 0.04 -0.01 -0.00 -0.02 0.08 -0.05 -0.01 -0.00 -0.05 0.21 0.06 -0.54 -0.04 0.53 0.27 0.08 -0.00 0.04 -0.12 -0.03 0.02 0.00 0.03 0.01 -0.02 -0.01 0.00 0.05 -0.01 0.01 0.04 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.07 0.11 0.00 -0.02 -0.00 0.03 -0.05 -0.03 0.00 0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.09 0.01 0.03 -0.00 -0.07 -0.04 0.00 0.01 -0.00 0.01 -0.01 -0.03 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.16 -0.05 -0.07 0.16 0.09 0.09 0.00 -0.00 0.00 -0.09 0.09 0.04 -0.01 -0.01 0.02 -0.02 -0.04 -0.02 0.02 -0.04 -0.02 -0.01 -0.36 -0.24 -0.00 -0.00 -0.05 -0.01 -0.01 0.01 0.03 -0.02 -0.02 0.03 0.01 0.02 -0.05 -0.01 0.01 -0.18 -0.49 -0.34 0.47 -0.10 0.05 -0.21 0.06 -0.02 -0.02 0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.06 -0.02 0.04 0.05 0.02 0.05 -0.00 0.03 0.02 -0.05 -0.02 0.03 0.02 -0.03 -0.08 0.03 0.07 -0.00 0.03 -0.07 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.11 -0.01 -0.04 -0.04 0.08 -0.07 -0.02 0.02 0.05 -0.01 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.06 0.15 -0.07 0.36 0.08 -0.06 -0.32 0.02 -0.18 -0.01 -0.06 -0.04 -0.01 0.00 0.03 -0.04 -0.14 0.01 -0.06 -0.09 0.08 -0.47 0.06 -0.27 0.44 0.14 -0.10 0.00 -0.09 -0.06 0.07 -0.05 -0.01 -0.02 0.00 -0.00 0.06 0.17 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.01 -0.04 -0.02 0.03 0.05 0.02 0.05 -0.08 0.04 -0.02 0.03 -0.05 0.04 0.02 -0.01 -0.05 0.01 -0.06 -0.00 -0.01 0.07 0.01 -0.00 0.01 0.04 0.03 0.02 -0.02 -0.01 -0.03 -0.09 0.01 -0.04 -0.05 0.07 0.04 0.01 -0.00 -0.06 0.01 -0.04 0.04 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 -0.01 0.07 0.14 -0.08 -0.39 -0.12 0.09 0.28 -0.03 0.14 0.01 -0.17 -0.06 -0.01 -0.00 0.06 -0.06 -0.15 0.09 -0.06 -0.19 0.06 0.36 -0.06 0.23 -0.46 -0.13 0.09 0.05 -0.08 -0.04 -0.01 0.01 -0.00 -0.18 -0.06 -0.08 0.07 0.15 -0.09 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.05 -0.02 -0.06 -0.01 -0.00 0.10 -0.04 0.01 0.00 -0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.12 -0.08 -0.07 0.07 0.02 -0.01 -0.04 0.00 -0.01 -0.02 0.02 0.03 0.01 -0.01 0.01 -0.00 0.01 -0.12 -0.01 -0.03 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.06 0.04 0.04 0.02 0.06 -0.03 -0.06 -0.01 0.01 0.10 -0.02 0.07 -0.06 0.38 0.23 0.02 0.00 -0.09 -0.02 -0.07 0.05 -0.02 -0.09 0.02 0.19 -0.02 0.10 -0.01 -0.01 0.01 -0.13 -0.01 -0.04 0.23 -0.17 -0.05 0.61 0.24 0.29 0.02 0.07 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.13 0.00 -0.02 0.29 0.03 0.03 0.02 -0.04 -0.02 0.01 0.00 0.02 0.04 0.00 0.01 0.04 -0.00 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.09 -0.04 0.05 -0.08 0.02 -0.07 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.03 0.00 0.00 0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.19 -0.08 0.10 -0.13 0.03 -0.11 -0.00 0.10 0.06 0.13 -0.02 -0.64 0.03 0.01 -0.00 0.02 0.01 -0.00 -0.38 0.01 -0.17 -0.36 -0.08 0.02 -0.02 0.00 -0.01 -0.04 0.03 0.01 0.15 0.05 0.07 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.02 0.04 0.00 -0.00 0.02 -0.05 -0.02 0.00 0.02 0.00 -0.02 -0.04 0.06 -0.02 0.03 -0.06 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.00 0.02 0.01 -0.10 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.02 0.01 -0.36 -0.16 0.17 -0.31 0.08 -0.28 0.01 0.02 0.02 0.02 -0.01 -0.11 -0.02 -0.04 0.03 0.00 -0.02 -0.00 0.38 -0.09 0.29 0.49 0.19 -0.18 -0.00 0.13 0.08 -0.06 0.06 0.02 -0.10 -0.04 -0.05 -0.01 0.03 0.03 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 0.03 -0.00 0.02 -0.09 -0.06 0.05 0.02 0.01 -0.10 0.19 0.09 -0.01 -0.07 -0.01 -0.00 -0.02 0.02 0.00 0.01 -0.03 0.01 0.02 0.01 -0.04 0.05 0.02 0.01 0.05 0.00 -0.00 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.04 -0.07 -0.03 0.01 -0.08 -0.04 -0.04 -0.00 -0.01 0.00 0.03 0.02 -0.01 -0.08 -0.01 -0.18 -0.06 0.10 -0.15 0.06 -0.12 -0.04 -0.02 -0.03 -0.01 0.00 0.05 0.10 0.18 -0.15 0.00 0.13 0.02 0.12 -0.04 0.11 0.15 0.07 -0.07 0.03 -0.50 -0.31 0.32 -0.29 -0.10 0.23 0.11 0.13 0.02 -0.14 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.29 0.18 0.01 -0.00 -0.03 0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.01 0.01 -0.01 0.30 0.18 0.55 -0.38 -0.11 -0.46 -0.17 -0.21 -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 0.14 -0.06 -0.04 -0.10 0.05 0.01 0.03 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.09 -0.02 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.06 -0.17 0.07 0.08 0.18 -0.09 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.04 0.02 -0.03 -0.02 0.01 0.03 -0.01 0.02 -0.00 0.00 0.01 -0.01 -0.00 0.05 -0.10 -0.20 0.12 0.14 0.61 -0.07 0.01 -0.00 0.01 -0.03 -0.01 0.01 0.00 -0.03 -0.02 0.00 -0.00 -0.00 0.03 0.01 0.02 -0.21 0.25 0.53 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 -0.16 -0.09 0.08 0.04 -0.15 0.04 -0.05 -0.09 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.08 0.06 0.19 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 0.06 -0.02 -0.13 0.01 -0.12 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.17 0.30 -0.00 0.01 0.01 0.02 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.09 -0.10 -0.27 0.15 0.10 0.43 -0.07 0.04 -0.01 0.03 -0.03 -0.01 0.01 0.02 -0.10 -0.06 0.06 -0.06 -0.02 0.02 0.01 0.01 -0.19 0.29 0.49 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.03 -0.02 -0.09 -0.00 -0.02 -0.19 0.05 -0.00 -0.00 0.03 -0.04 0.06 0.00 0.10 0.24 -0.11 -0.00 0.01 -0.02 -0.03 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.02 0.02 -0.02 -0.06 0.03 0.02 0.03 -0.03 0.01 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.02 -0.01 0.05 -0.00 0.02 -0.00 0.00 -0.00 0.02 0.08 -0.02 -0.03 0.02 -0.00 -0.14 0.04 -0.08 0.00 0.07 0.02 0.01 0.01 -0.09 -0.29 -0.42 0.49 -0.04 -0.43 -0.04 -0.03 0.01 -0.03 0.04 0.01 -0.01 0.02 -0.16 -0.10 0.09 -0.08 -0.03 0.04 0.01 0.02 -0.04 0.18 0.15 -0.00 0.00 0.00 -0.13 -0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 -0.00 0.02 0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.04 0.02 -0.09 0.01 -0.06 -0.12 -0.03 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.09 0.00 0.02 0.10 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.32 0.03 0.06 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.64 -0.17 0.12 -0.53 0.04 -0.25 -0.00 -0.02 -0.01 0.00 -0.00 0.03 0.04 0.07 -0.08 0.01 0.09 0.01 0.02 0.03 -0.04 0.07 -0.00 0.03 -0.00 0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.04 0.01 0.02 -0.03 0.02 -0.14 -0.12 -0.10 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.02 0.02 0.05 0.06 0.05 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.02 0.05 0.04 0.07 -0.02 0.00 0.00 -0.00 0.01 -0.02 -0.03 -0.02 -0.00 0.00 0.00 0.03 0.00 -0.02 -0.06 0.01 -0.05 0.07 0.57 0.37 -0.07 0.01 0.36 0.01 0.01 -0.01 0.01 0.01 0.01 0.01 -0.00 0.01 -0.04 -0.01 0.00 0.02 -0.46 -0.28 -0.11 0.10 0.04 0.01 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.14 0.01 -0.03 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.24 -0.17 -0.05 -0.01 0.13 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.04 0.13 0.07 0.10 -0.08 -0.02 -0.01 -0.00 0.00 -0.16 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.03 -0.04 -0.55 -0.34 -0.03 0.01 0.11 -0.01 -0.02 0.02 0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.04 0.39 0.24 -0.12 0.07 0.01 0.30 0.14 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.02 -0.05 0.02 -0.10 0.19 0.04 0.01 0.02 0.02 -0.01 0.01 0.05 0.02 -0.03 -0.03 0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 0.02 -0.06 0.10 0.04 -0.05 -0.01 -0.02 -0.02 -0.02 0.01 0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 0.38 0.14 -0.14 -0.44 0.09 -0.33 -0.01 -0.07 -0.04 -0.05 0.01 0.25 0.02 0.01 -0.00 0.01 0.02 0.01 0.30 -0.07 0.23 -0.37 -0.13 0.11 -0.01 0.12 0.07 0.04 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.03 -0.00 -0.05 0.10 0.01 0.00 0.01 0.00 -0.01 0.01 0.13 0.06 -0.07 -0.09 0.04 -0.10 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.03 -0.06 0.04 0.04 -0.06 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.12 0.22 0.00 0.00 0.00 -0.00 0.00 0.00 -0.49 -0.14 0.14 0.47 -0.07 0.27 -0.00 -0.02 -0.01 -0.02 0.00 0.10 0.01 0.00 -0.00 0.00 0.01 0.00 -0.29 0.08 -0.25 0.29 0.13 -0.15 -0.00 0.03 0.02 0.01 -0.01 -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 0.07 0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.16 -0.01 -0.02 0.06 0.02 -0.04 0.04 0.00 0.01 0.02 0.01 0.00 -0.02 -0.00 -0.00 0.05 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.02 0.04 -0.07 -0.01 -0.00 -0.01 -0.04 -0.03 -0.03 0.03 0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.12 -0.05 0.02 -0.02 0.01 -0.03 -0.00 -0.05 -0.03 -0.16 0.02 0.88 -0.01 -0.03 0.03 0.01 -0.05 0.01 -0.16 0.03 -0.11 0.08 0.04 -0.05 -0.01 0.19 0.12 0.09 -0.06 -0.01 0.08 0.04 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 0.01 0.01 -0.01 -0.00 0.03 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.04 -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 0.02 0.05 -0.03 -0.02 -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 0.00 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.25 -0.31 0.43 0.09 0.61 0.04 -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 0.16 -0.23 -0.42 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.01 -0.00 -0.05 -0.01 -0.02 -0.01 0.03 0.03 0.02 -0.03 -0.02 -0.09 0.15 0.00 0.00 0.01 0.01 0.01 -0.01 -0.16 0.01 -0.06 0.16 0.04 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.17 0.03 0.01 -0.17 -0.01 -0.04 -0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.06 0.11 0.00 0.00 0.00 0.01 0.02 -0.02 0.33 0.18 -0.25 -0.26 0.13 -0.32 -0.01 -0.01 0.00 0.03 -0.00 -0.18 0.08 0.12 -0.11 0.03 0.16 -0.00 -0.21 0.12 -0.30 0.31 0.18 -0.22 -0.01 -0.04 -0.03 -0.04 0.02 0.00 -0.05 -0.02 -0.02 -0.01 0.06 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.20 0.02 0.08 0.07 -0.14 0.02 0.03 -0.02 -0.01 -0.02 0.03 0.00 0.00 0.00 -0.04 -0.08 0.06 -0.03 0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.07 -0.05 -0.02 0.01 0.05 0.03 0.01 0.00 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.05 -0.10 0.07 0.06 0.04 -0.05 -0.05 0.02 -0.07 -0.01 0.01 0.01 0.01 0.00 -0.06 -0.25 -0.42 0.38 -0.12 -0.60 0.03 -0.04 0.02 -0.06 0.05 0.03 -0.04 -0.01 -0.02 -0.02 -0.04 0.02 0.00 -0.04 -0.01 -0.02 0.03 -0.23 -0.15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.06 0.05 0.05 0.11 -0.06 -0.01 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 -0.11 -0.15 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 0.09 0.02 -0.05 -0.03 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.14 -0.10 0.26 -0.04 0.06 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.02 0.01 -0.00 -0.00 0.02 0.01 0.01 -0.29 0.40 0.74 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.05 0.02 0.01 -0.01 -0.01 0.01 -0.10 -0.07 -0.06 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.10 0.06 0.09 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.07 -0.10 -0.05 -0.09 0.11 0.05 0.00 -0.00 0.01 -0.10 -0.05 -0.06 -0.00 -0.00 0.01 0.05 0.02 -0.02 0.01 0.00 -0.01 0.11 -0.02 0.01 0.02 -0.00 -0.14 -0.00 -0.00 -0.01 -0.01 -0.03 -0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.10 0.29 0.20 0.50 -0.26 -0.04 0.56 0.18 0.25 0.01 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.02 0.00 0.00 -0.00 0.00 -0.13 0.09 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.14 -0.01 0.03 -0.02 -0.13 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.13 -0.10 0.08 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.09 0.05 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.54 0.33 0.01 0.01 -0.05 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.04 0.46 0.28 -0.31 0.26 0.09 -0.05 0.09 0.05 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.15 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.06 0.08 -0.08 0.04 -0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.05 -0.12 -0.10 -0.06 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.17 0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.46 0.13 -0.10 0.44 -0.06 0.25 -0.00 -0.02 -0.01 -0.01 0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.38 -0.05 0.21 0.39 0.11 -0.08 -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 0.00 -0.00 -0.01 0.00 0.04 -0.12 -0.13 0.05 -0.06 -0.14 -0.01 0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.10 -0.16 -0.27 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 0.01 -0.10 -0.00 0.20 -0.02 0.22 0.11 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 0.01 -0.11 0.18 0.28 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.02 -0.02 -0.00 0.01 -0.00 0.15 0.33 -0.19 -0.11 -0.37 0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.04 -0.02 -0.02 0.17 -0.23 -0.43 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.03 0.01 0.01 -0.01 -0.00 -0.01 -0.21 -0.09 -0.10 -0.02 0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 0.16 -0.04 0.01 0.12 0.12 0.10 0.01 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.15 -0.06 -0.07 -0.27 0.02 -0.05 0.00 -0.00 0.01 0.35 0.09 0.14 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.12 -0.32 -0.17 0.00 0.00 -0.04 -0.02 -0.03 0.02 0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.17 0.05 -0.01 0.14 -0.28 -0.14 -0.46 -0.21 -0.24 -0.01 0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.16 0.04 -0.07 -0.14 0.10 0.01 0.02 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.09 -0.20 0.11 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.02 0.02 0.01 -0.01 0.02 0.01 0.14 0.22 -0.21 0.07 0.32 -0.04 -0.01 -0.00 0.00 -0.02 -0.01 0.01 0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.00 0.03 0.06 -0.03 -0.02 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.25 -0.32 0.41 -0.07 -0.54 -0.06 0.01 -0.01 0.01 0.03 0.01 -0.01 0.01 0.03 0.02 -0.04 0.02 0.01 0.00 0.02 0.01 0.02 0.06 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 0.07 -0.16 -0.08 0.01 0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.16 0.19 0.08 -0.06 0.28 0.16 -0.01 -0.02 0.02 -0.01 -0.03 0.00 0.01 0.01 -0.01 0.02 0.01 -0.02 0.04 -0.27 -0.16 0.20 -0.22 -0.09 -0.02 -0.02 0.02 -0.05 0.14 0.08 -0.00 -0.01 -0.00 0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.09 -0.35 -0.24 0.00 -0.01 -0.02 0.02 0.02 -0.03 0.01 0.05 0.01 0.00 0.01 -0.02 -0.04 -0.01 0.00 0.06 0.33 0.22 -0.38 0.15 0.00 -0.14 0.13 0.05 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.03 0.05 0.16 -0.29 -0.00 0.02 0.01 -0.01 -0.01 0.00 -0.16 -0.12 0.16 0.07 -0.09 0.19 0.01 -0.02 -0.01 0.00 -0.03 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.00 -0.03 0.11 -0.21 0.15 0.14 -0.21 -0.00 0.02 0.01 -0.01 0.02 0.01 -0.07 -0.21 0.37 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.35 0.05 -0.00 -0.34 -0.02 -0.08 0.01 0.04 0.02 -0.00 0.00 0.07 -0.02 -0.02 0.02 -0.01 -0.04 -0.00 0.24 0.07 -0.04 -0.33 -0.02 -0.07 -0.00 -0.03 -0.02 0.03 -0.01 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.02 -0.00 0.01 -0.19 0.01 -0.06 0.01 -0.01 -0.00 0.01 0.01 -0.01 0.28 0.05 -0.01 0.29 -0.02 0.14 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.28 0.03 -0.14 -0.27 -0.05 0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.19 -0.00 0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.27 -0.14 0.19 -0.31 0.10 -0.27 -0.00 0.02 0.01 0.00 -0.00 -0.01 0.01 0.02 -0.02 0.00 0.03 0.00 0.25 -0.09 0.25 0.24 0.14 -0.18 0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 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 -0.14 0.80 0.56 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 0.13 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.07 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 0.02 -0.12 -0.08 0.09 -0.01 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.32 0.83 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 -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 -0.02 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 -0.02 -0.02 -0.42 0.03 0.88 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.07 0.19 -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 -0.01 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 0.00 -0.00 0.03 0.04 0.03 -0.00 -0.00 -0.00 0.03 -0.05 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 -0.02 0.02 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 0.22 -0.03 0.03 -0.36 -0.44 -0.36 -0.32 0.54 0.26 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.00 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.03 -0.04 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.05 -0.21 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.04 0.44 -0.06 0.07 0.35 0.43 0.35 -0.26 0.44 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 0.04 0.03 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -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 -0.02 0.02 -0.05 -0.45 -0.38 0.55 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.06 0.09 -0.23 0.21 -0.46 -0.04 0.01 -0.01 -0.03 -0.04 -0.03 0.02 -0.04 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.00 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 0.05 0.04 -0.06 -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 -0.13 0.12 -0.27 0.07 0.06 -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 -0.55 -0.43 0.62 0.04 -0.03 0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.19 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.84 -0.10 0.14 -0.07 -0.09 -0.07 0.21 -0.36 -0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -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 -0.03 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 -0.03 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.04 -0.32 -0.27 0.38 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.35 -0.31 0.67 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.04 -0.01 -0.01 0.02 0.92 -0.12 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.11 0.01 -0.02 0.15 0.19 0.15 -0.05 0.08 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.38 -0.36 0.78 0.01 0.01 -0.01 -0.05 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.19 -0.15 0.21 -0.02 0.02 -0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.97 0.02 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 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 18.99840 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 314.06222 0.99991 -0.01057 -0.00836 0.01063 0.99992 0.00706 0.00829 -0.00715 0.99994 asymmetric 1 0.01677 0.01058 0.00786 0.34940 0.22039 0.16377 663508.8 45.03 60.87 73.42 80.02 100.32 122.97 210.07 250.82 266.97 316.70 340.93 376.44 410.18 469.45 490.23 529.96 555.25 591.08 600.65 612.67 626.51 645.85 663.20 688.58 769.77 778.11 849.17 867.03 929.19 931.00 943.96 1005.08 1057.34 1072.86 1081.04 1083.46 1111.04 1191.34 1197.24 1228.06 1267.03 1294.79 1345.16 1365.74 1394.40 1400.84 1425.10 1445.07 1447.62 1465.13 1480.67 1487.59 1512.68 1536.82 1550.62 1624.90 1638.73 1653.65 1696.26 1707.10 1711.36 1727.52 1739.59 1769.95 1786.48 1796.47 1869.88 1883.67 1906.00 1911.55 1958.07 1977.29 2067.30 2081.52 2093.69 2109.02 2154.16 2212.81 2290.50 2310.43 2324.52 2346.21 2349.32 2366.12 4536.94 4554.33 4565.36 4566.51 4587.23 4588.54 4596.92 4605.87 4610.27 4620.70 4628.08 5435.62 0.252717 0.270401 0.271346 0.205756 -1399.841276 -1399.823592 -1399.822648 -1399.888238 169.679 69.664 138.046 0.000 0.000 0.000 0.889 2.981 43.129 0.889 2.981 34.499 167.902 63.702 60.418 1 0.594 1.983 5.745 2 0.595 1.980 5.148 3 0.595 1.977 4.777 4 0.596 1.975 4.607 5 0.598 1.969 4.161 6 0.601 1.959 3.761 7 0.617 1.907 2.724 8 0.627 1.874 2.388 9 0.632 1.860 2.272 10 0.647 1.810 1.958 11 0.656 1.784 1.826 12 0.669 1.743 1.651 13 0.683 1.701 1.503 14 0.710 1.623 1.278 15 0.720 1.594 1.209 16 0.741 1.537 1.087 17 0.755 1.500 1.016 18 0.775 1.447 0.924 19 0.781 1.432 0.901 20 0.788 1.414 0.872 21 0.796 1.393 0.841 22 0.808 1.363 0.799 23 0.819 1.337 0.763 24 0.835 1.298 0.714 25 0.890 1.173 0.576 26 0.896 1.160 0.564 27 0.948 1.053 0.467 28 0.961 1.026 0.445 0.228592e-94 -94.640939 -217.918815 0.398824e+22 21.600782 49.737638 0.235885e+07 6.372700 14.673684 0.100000e+01 0.000000 0.000000 0.218765e+09 8.339977 19.203508 0.772866e+07 6.888104 15.860445 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0344 -3.6780 -0.6353 3.8731 -140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060 -4.5267 2.3360 2.1907 -6.3401 1.3783 2.4060 64.2122 -59.8541 24.3990 7.3366 -17.9855 17.2727 -25.3410 -10.9494 -25.5809 20.2282 -5124.7811 -3151.8388 -1018.2998 -76.0986 -13.9605 -35.3344 -3.1378 76.6213 26.4933 -1223.7366 -910.9410 -678.1180 -8.1306 -32.7576 -6.5020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1400.0939932 6.449E-9 1.169E-5 0.2527172 0.2704014 -1399.8235918 -1399.8226476 -1399.8882376 -5.7194408,3.6450446,2.0743962,-2.8383955,0.986352,-0.8866935 C01 [X(C17H12Cl1F1N2O1)] -0.061625 1.4596023 -0.4332807 -0.3232417 -0.037254 0.2841429 -0.0921798 -0.1977096 0.1817712 0.2638897 0.1793537 -0.4438679 -1.3257376 0.302237 0.4186434 0.3043835 -0.243117 -0.1378802 0.4927425 -0.1584694 -0.3563371 -0.5382597 0.050637 0.0040801 -0.0217769 -0.6785343 -0.0472979 -0.0464076 -0.0298825 -0.8133854 -0.4498233 -0.151136 -0.10151 -0.2489515 -0.6038196 0.0298739 -0.0454995 0.1126908 -0.3746351 -0.4663322 -0.2266466 -0.0599272 -0.1442794 -0.5649744 0.0834998 -0.126968 -0.0047971 -0.3918216 0.6201517 -0.111113 -0.0371529 -0.042432 0.7941334 0.0172506 -0.0002526 0.0542301 0.668343 0.005778 -0.0977911 -0.0119322 -0.1944212 -0.1576278 -0.0043287 -0.0820051 -0.0353758 -0.1147714 -0.2695177 0.0145797 0.079139 -0.0265569 -0.0572082 0.0596047 0.2094295 -0.0967315 -0.2032414 -0.0474397 0.1813443 -0.1827186 0.1473774 -0.2037786 0.127528 -0.1379293 0.2385588 -0.328739 0.0408075 -0.0005313 -0.0075772 0.0779728 -0.0637851 0.0472139 0.0395343 0.0948424 0.0127043 -0.0124085 0.0158204 -0.0343464 -0.0044122 -0.0429491 0.0661015 -0.0318188 0.101898 -0.0033477 0.3569127 0.0782194 -0.4196542 0.2313913 0.1347115 -0.3170334 -0.5128497 -0.2169326 0.5861595 -0.0251067 0.0004333 -0.0094991 0.0234678 -0.1010354 -0.0266067 -0.0564969 0.0050998 -0.0401044 0.2427889 0.0258877 0.1811564 0.1369189 0.2846225 -0.0096773 0.1103435 -0.16921 0.2297469 0.1950041 0.0890376 0.0683047 0.0473684 0.3244366 -0.1834118 0.1449537 -0.1270162 0.2781285 -0.0811095 0.0261978 0.0553455 0.1541538 -0.1311072 -0.0112286 0.1912499 -0.0144403 -0.1254849 -0.2701813 0.0573032 0.0823939 -0.0573794 -0.0659619 0.0851425 -0.0906101 0.0667977 -0.014168 -0.0645274 -0.0581787 0.0211994 -0.0573022 -0.1314633 0.0863034 0.0284474 0.0696239 -0.1740195 -0.0402348 0.0154305 -0.0693876 0.0200789 -0.0474781 -0.0694971 -0.0647342 -0.0651597 0.0089998 1.3954491 -0.3140641 -0.439099 -0.3108809 0.2308397 0.2019599 -0.5045628 0.2115269 0.3847487 -0.0271607 -0.0248885 -0.0574706 -0.0744271 0.0213351 -0.059835 -0.0163098 -0.0923168 -0.0168192 0.3721392 0.2113909 0.1440984 0.2330776 0.4953366 -0.0847847 0.1204444 -0.0681033 0.3228276 0.1328479 -0.0118475 0.0013342 -0.0042161 0.0693186 -0.0502877 -0.0020545 -0.0590505 0.0505114 0.0115091 -0.0288351 -0.0537934 -0.0591977 0.0788965 -0.0164101 -0.0756887 -0.0403086 0.0795759 0.013668 0.026456 0.0408284 -0.0294752 0.1152871 -0.0073336 0.0815765 -0.0404077 0.0537057 0.2523408 -0.0593679 0.0427377 0.0030053 0.3465337 -0.0065047 0.0387512 -0.0302925 0.300961 0.0766431 0.0377808 0.0095157 -0.0146261 -0.0014128 0.0589152 0.0294474 0.1099437 0.0313871 0.0329287 -0.0052398 -0.046178 0.0119661 0.1069813 -0.0191361 -0.0667511 -0.0206814 0.0397047 -0.0268612 -0.0268515 -0.0276424 -0.0354835 0.1188225 -0.0421816 -0.0336899 -0.0470364 0.0863715 0.0669211 0.0029672 0.00554 0.0104165 0.0860085 -0.084452 0.0315879 -0.0853027 0.033196 0.0208448 0.0583976 0.049109 0.0466209 0.076848 0.0032811 0.053987 0.0037134 0.0826317 0.0502341 -0.0174576 0.0818448 -0.0037708 0.0540598 0.0597684 0.0719272 0.0801381 0.0105874 0.0682086 0.0612462 0.0045021 0.0579011 -0.0239464 0.0749788 0.0054444 0.0788901 0.0663235 0.0127645 -0.084164 -0.016027 -0.0843317 -0.0222625 -0.0053058 -0.019128 -0.0057924 0.0741284 244.0899561|-2.23423|223.7049996|-17.3647742|-11.6141306|189.3332797 -0.000002010 0.000002672 -0.000005021 -0.000012639 0.000001596 0.000004568 0.000018203 0.000005114 0.000002619 -0.000012568 -0.000032886 0.000011977 0.000026923 0.000009790 0.000028360 -0.000007477 -0.000009753 -0.000011404 0.000004773 -0.000008274 0.000007682 0.000000158 0.000010267 -0.000016847 -0.000013925 0.000018235 -0.000037191 -0.000005552 -0.000003947 0.000005003 0.000005678 -0.000008728 -0.000000509 0.000008009 0.000011680 0.000013314 -0.000004380 0.000005897 0.000006480 0.000019489 0.000023481 0.000030949 -0.000013093 -0.000021009 0.000012886 -0.000000071 -0.000004054 -0.000001599 -0.000004273 0.000006694 0.000006094 0.000010588 -0.000002999 -0.000007052 -0.000003676 0.000003718 0.000000103 0.000014735 0.000000155 -0.000004660 -0.000003077 -0.000004237 -0.000000531 -0.000020537 -0.000002006 -0.000053586 -0.000001223 -0.000001795 -0.000001337 0.000002352 0.000001619 0.000002208 -0.000005106 0.000006271 0.000002225 -0.000004137 -0.000008339 0.000000810 0.000004572 -0.000006640 -0.000000907 0.000004694 0.000004939 -0.000004323 0.000000137 -0.000000914 -0.000001988 0.000000060 0.000000276 0.000000004 -0.000002145 -0.000000190 0.000000609 -0.000000021 0.000000497 0.000001539 0.000000710 -0.000000227 0.000003825 -0.000005170 0.000003100 0.000005700 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5777,1.4031,1.7451;5.0992,-1.3452,-1.5769;.3235,.2782,2.0154;-2.7344,-2.1262,-.7546;-1.7959,-3.1766,1.1711;.071,.0707,.6172;1.4256,-.3569,.0311;-.4352,1.3847,-.0277;-.9487,-1.0602,.4348;2.6066,.1251,.6054;1.5117,-1.1792,-1.0953;-1.5961,2.042,.4116;.2492,1.9821,-1.0926;-1.8819,-1.1081,-.5983;-.9502,-2.1532,1.3039;3.8484,-.2063,.0704;2.7465,-1.5151,-1.6473;-2.0503,3.2218,-.1675;-.1904,3.1622,-1.6871;3.8938,-1.0202,-1.0505;-1.3436,3.786,-1.2251;-2.6477,-3.1076,.1439;2.5504,.7576,1.4803;.6147,-1.5697,-1.5583;1.1481,1.5107,-1.4645;-.4948,.5714,2.435;-1.9543,-.3025,-1.3232;-.2505,-2.1926,2.132;4.7699,.1549,.5095;2.8241,-2.1539,-2.5179;-2.9506,3.6884,.2111;.372,3.5887,-2.5093;-1.6974,4.7047,-1.6779;-3.3391,-3.9367,.0286; Gaussian 16 15-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5777,1.4031,1.7451;5.0992,-1.3452,-1.5769;.3235,.2782,2.0154;-2.7344,-2.1262,-.7546;-1.7959,-3.1766,1.1711;.071,.0707,.6172;1.4256,-.3569,.0311;-.4352,1.3847,-.0277;-.9487,-1.0602,.4348;2.6066,.1251,.6054;1.5117,-1.1792,-1.0953;-1.5961,2.042,.4116;.2492,1.9821,-1.0926;-1.8819,-1.1081,-.5983;-.9502,-2.1532,1.3039;3.8484,-.2063,.0704;2.7465,-1.5151,-1.6473;-2.0503,3.2218,-.1675;-.1904,3.1622,-1.6871;3.8938,-1.0202,-1.0505;-1.3436,3.786,-1.2251;-2.6477,-3.1076,.1439;2.5504,.7576,1.4803;.6147,-1.5697,-1.5583;1.1481,1.5107,-1.4645;-.4948,.5714,2.435;-1.9543,-.3025,-1.3232;-.2505,-2.1926,2.132;4.7699,.1549,.5095;2.8241,-2.1539,-2.5179;-2.9506,3.6884,.2111;.372,3.5887,-2.5093;-1.6974,4.7047,-1.6779;-3.3391,-3.9367,.0286; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/gas/CONF2/opt-b3lyp- #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 nuarimol CONF2 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1881.1650472965 34 34 34 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 -0.0410929411 0.000000 8.804761 0.000000 3.123418 6.192519 0.000000 4.327734 7.915313 4.775503 0.000000 4.681277 7.645138 4.140076 2.385908 0.000000 3.172276 5.665803 1.435922 3.818232 3.786424 0.000000 4.696959 4.130146 2.356970 4.588441 4.430411 1.536575 0.000000 2.780902 6.362530 2.444222 4.259300 4.908559 1.548777 2.549265 0.000000 3.230804 6.380096 2.430669 2.395825 2.395673 1.533599 2.508962 2.540630 0.000000 5.459760 3.624548 2.687752 5.953530 5.532015 2.536154 1.398865 3.352526 3.751546 0.000000 5.608819 3.623517 3.634846 4.363781 4.479579 2.563227 1.397271 3.391645 2.899814 2.406686 0.000000 1.774746 7.762355 3.060704 4.475480 5.277314 2.589881 3.876788 1.404538 3.169019 4.623211 4.722772 0.000000 4.047130 5.901532 3.545271 5.088705 5.993271 2.570766 2.849091 1.399800 3.608792 3.448007 3.404016 2.381502 0.000000 3.504532 7.053372 3.690185 1.337107 2.723452 2.584762 3.449652 2.938129 1.393021 4.807939 3.430537 3.320319 3.786197 0.000000 3.935859 6.748846 2.835542 2.724278 1.334226 2.541676 3.239006 3.815105 1.396475 4.281271 3.572914 4.337372 4.927756 2.361976 0.000000 6.832982 2.361175 4.054955 6.906553 6.472436 3.826776 2.427813 4.570534 4.886127 1.392184 2.786659 5.900292 4.369880 5.839261 5.323386 0.000000 6.954936 2.359882 4.743645 5.586699 5.598029 3.847160 2.429683 4.599419 4.265772 2.790033 1.393677 5.979095 4.332909 4.763226 4.773095 2.424347 0.000000 2.691396 8.599948 4.366328 5.423506 6.541868 3.878815 4.992756 2.450118 4.462198 5.645602 5.737302 1.390571 2.771347 4.354521 5.680310 6.826611 6.901922 0.000000 4.535818 6.950454 4.721291 5.942173 7.136361 3.864684 4.236431 2.444031 4.786004 4.722535 4.700485 2.763290 1.392584 4.720386 6.146313 5.545031 5.522988 2.402510 0.000000 7.454425 1.354867 4.881879 6.726427 6.477557 4.311031 2.775280 5.056666 5.065374 2.389698 2.387867 6.453975 4.722167 5.794095 5.503758 1.385948 1.384714 7.355716 5.880356 0.000000 4.002901 8.243985 5.058204 6.091843 7.377298 4.381680 5.139049 2.832942 5.137757 5.688304 5.729080 2.405095 2.410132 4.963343 6.467239 6.676366 6.708831 1.391516 1.390155 7.110627 0.000000 4.786991 8.129067 4.877954 1.333353 1.336270 4.209153 4.916399 5.010521 2.676421 6.186349 4.749209 5.262660 5.985494 2.266136 2.266735 7.114937 5.902722 6.365155 6.978635 6.969611 7.148195 0.000000 5.175353 4.501627 2.339928 6.421913 5.870615 2.713690 2.146487 3.403044 4.079373 1.081064 3.385798 4.470428 3.662600 5.238992 4.556130 2.145173 3.871092 5.472955 4.829722 3.371986 5.626148 6.614107 0.000000 5.471854 4.490184 4.033721 3.488874 3.980301 2.778330 2.157486 3.489035 2.583846 3.394328 1.082363 4.670356 3.600794 2.714342 3.313820 3.868896 2.134379 5.656396 4.801626 3.363427 5.712233 3.988190 4.289104 0.000000 4.918792 4.876456 3.782672 5.367082 6.130605 2.750827 2.408599 2.141746 3.822716 2.886339 2.739278 3.366411 1.080994 4.097486 5.048851 3.548961 3.426836 3.852251 2.137457 3.757071 3.382782 6.190617 3.347355 3.127650 0.000000 2.346570 7.145686 0.965182 4.739882 4.163815 1.968528 3.213694 2.594146 2.620799 3.628346 4.421860 2.733005 3.871387 3.734380 2.984971 5.005909 5.614619 4.027035 4.878185 5.825917 4.944766 4.839317 3.196752 4.664881 4.334384 0.000000 3.565388 7.134644 4.083110 2.063450 3.808783 2.829509 3.641476 2.613939 2.162291 4.970252 3.582342 2.938462 3.182460 1.086052 3.366696 5.968431 4.865436 3.710234 3.904890 5.898277 4.135066 3.240588 5.410666 2.874107 3.596207 4.125209 0.000000 4.300562 6.564576 2.539267 3.808809 2.068771 2.742365 3.254717 4.182754 2.156532 3.983151 3.814199 4.764646 5.298721 3.360459 1.084864 4.999687 4.870806 6.151640 6.577506 5.355240 6.943293 3.246016 4.119933 3.841239 5.348396 2.791227 4.291110 0.000000 7.554594 2.590676 4.696090 7.944574 7.392307 4.700842 3.416884 5.375261 5.846742 2.165640 3.869207 6.640483 5.132428 6.860674 6.219141 1.082767 3.396237 7.508559 6.202664 2.140502 7.319054 8.111609 2.496374 4.951315 4.341825 5.621176 6.984407 5.774763 0.000000 7.746250 2.591388 5.720005 5.831598 5.999956 4.728275 3.417948 5.417122 4.914139 3.872406 2.167083 6.762028 5.076169 5.188947 5.371339 3.397207 1.082560 7.627684 6.167469 2.140693 7.370422 6.159181 4.953454 2.478642 4.165020 6.555327 5.261913 5.574631 4.275610 0.000000 2.777514 9.660904 5.060129 5.898230 7.027294 4.731054 5.962130 3.419256 5.158101 6.613185 6.731358 2.141401 3.853532 4.980281 6.270574 7.836733 7.936366 1.082388 3.390977 8.402871 2.157439 6.803058 6.360884 6.594633 4.934494 4.548892 4.390215 6.750295 8.495882 8.655976 0.000000 5.619301 6.896349 5.606654 6.737128 8.000868 4.716107 4.809446 3.415752 5.658910 5.166298 5.102002 3.846717 2.145457 5.548981 7.018377 5.756911 5.694673 3.389062 1.083522 5.981084 2.152008 7.810100 5.355067 5.250921 2.451966 5.856683 4.686124 7.439920 6.343908 6.244177 4.295281 0.000000 4.836486 9.099770 6.108892 6.970582 8.380973 5.465228 6.188114 3.916476 6.185221 6.686551 6.727336 3.386202 3.397690 5.915011 7.515307 7.611195 7.644227 2.145851 2.156503 8.026831 1.083556 8.077941 6.602807 6.687887 4.283032 5.953654 5.026311 8.011328 8.204331 8.257677 2.484214 2.493802 0.000000 5.660388 8.972103 5.926867 2.063236 2.065099 5.294783 5.959674 6.062465 3.762131 7.223733 5.691885 6.239366 7.011836 3.243107 3.242559 8.098024 6.760763 7.276282 7.953181 7.873114 8.074326 1.085715 7.670119 4.873756 7.213807 5.848391 4.117339 4.123809 9.095508 6.902802 7.637194 8.766112 8.959962 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1978,-.2604,1.1244;-5.4933,-.3573,-.2821;.2311,.0867,2.0375;1.696,2.6166,-1.7386;.9405,3.7409,.2255;.0854,.0723,.6091;-1.4305,.0011,.3681;.8111,-1.1615,.0177;.6403,1.3734,.0164;-2.245,-.6527,1.2986;-2.0165,.5311,-.7843;2.1852,-1.3874,.2001;.1212,-2.1175,-.737;1.2553,1.461,-1.2305;.5024,2.5775,.71;-3.6157,-.7747,1.0874;-3.3859,.4118,-1.0143;2.8365,-2.4954,-.331;.7555,-3.2326,-1.2787;-4.1603,-.2407,-.0698;2.1175,-3.4245,-1.0767;1.5175,3.6978,-.979;-1.8016,-1.0614,2.1959;-1.4114,1.0455,-1.5197;-.9385,-1.9843,-.9038;1.1724,.1098,2.2499;1.4058,.5763,-1.8422;.0303,2.5936,1.6866;-4.2578,-1.2725,1.803;-3.8501,.8217,-1.9023;3.8975,-2.6224,-.1587;.1809,-3.9469,-1.8563;2.6243,-4.2875,-1.492;1.8764,4.6405,-1.3806; 0.3493967 0.2203860 0.1637666 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= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.26D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.09399318586 -1400.09399319 1 1.395197944194e+03 -7.047408582648e+03 2.370992690913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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. PT593S 2021-11-15T19:07:56.000 -101.57865 -24.69884 -19.14579 -14.33002 -14.32928 -10.28165 -10.27388 -10.26393 -10.24745 -10.23440 -10.23233 -10.22239 -10.21058 -10.20895 -10.20585 -10.20526 -10.20412 -10.20202 -10.20096 -10.19781 -10.19698 -10.19641 -9.49353 -7.25785 -7.24852 -7.24803 -1.23759 -1.05636 -1.00055 -0.91867 -0.90269 -0.88842 -0.86365 -0.83573 -0.79389 -0.77664 -0.77344 -0.76189 -0.70874 -0.67471 -0.66031 -0.64486 -0.64352 -0.62369 -0.60462 -0.56444 -0.55814 -0.55069 -0.53117 -0.52868 -0.51511 -0.49922 -0.48975 -0.48221 -0.48079 -0.46998 -0.46614 -0.45438 -0.45077 -0.43758 -0.43129 -0.42888 -0.42008 -0.41550 -0.40694 -0.39858 -0.38626 -0.37905 -0.37411 -0.36388 -0.36072 -0.34169 -0.33313 -0.32891 -0.30550 -0.28874 -0.28659 -0.27903 -0.27408 -0.26460 -0.26422 -0.06248 -0.05001 -0.04847 -0.04527 -0.03147 -0.02975 -0.01421 -0.00502 0.00545 0.01351 0.01465 0.02476 0.02578 0.02983 0.03043 0.03787 0.04433 0.04614 0.05341 0.05837 0.06101 0.06249 0.06984 0.07264 0.08037 0.08183 0.08938 0.09225 0.09536 0.09781 0.10074 0.10426 0.10707 0.11249 0.11391 0.11468 0.11724 0.12318 0.12936 0.13130 0.13426 0.13786 0.14006 0.14187 0.14470 0.14868 0.15410 0.15683 0.16011 0.16280 0.16665 0.17035 0.17255 0.17555 0.17878 0.18131 0.18315 0.18614 0.18908 0.19168 0.19602 0.19695 0.19857 0.20135 0.20391 0.20763 0.20906 0.21001 0.21544 0.21927 0.22100 0.22370 0.22860 0.23058 0.23431 0.23571 0.24161 0.24282 0.24723 0.25024 0.25149 0.25282 0.25765 0.26095 0.26354 0.26794 0.26962 0.27456 0.27802 0.28158 0.28462 0.28542 0.28867 0.29495 0.29809 0.30065 0.30434 0.30629 0.31427 0.31823 0.32127 0.32943 0.33188 0.33893 0.34008 0.34846 0.35388 0.35806 0.36225 0.36585 0.36989 0.37403 0.37765 0.38406 0.39026 0.39778 0.40255 0.40736 0.41534 0.42512 0.42964 0.44751 0.45488 0.46638 0.47502 0.48791 0.49340 0.50231 0.50956 0.51049 0.51654 0.52292 0.52839 0.53970 0.54977 0.55331 0.55806 0.56171 0.56930 0.57282 0.57558 0.57848 0.58523 0.59528 0.60048 0.60675 0.60819 0.61142 0.62060 0.63169 0.63691 0.63978 0.64780 0.64996 0.65734 0.66005 0.66871 0.67153 0.67670 0.68528 0.69043 0.69462 0.69730 0.70262 0.70887 0.71256 0.71596 0.71834 0.72397 0.73024 0.73605 0.74088 0.75369 0.75560 0.76814 0.77466 0.78622 0.79397 0.79799 0.80568 0.81188 0.81837 0.83100 0.83481 0.84494 0.85217 0.85469 0.86492 0.87442 0.87660 0.88243 0.89287 0.89971 0.90126 0.90589 0.91128 0.92471 0.93101 0.93839 0.94270 0.94482 0.95427 0.95939 0.96289 0.97289 0.97719 0.98537 0.99458 1.00821 1.00911 1.02115 1.03067 1.04427 1.04816 1.05106 1.05859 1.06542 1.07016 1.09281 1.10028 1.10163 1.10704 1.11955 1.12930 1.13572 1.14837 1.15633 1.17479 1.17903 1.18878 1.20006 1.20747 1.23111 1.24709 1.25142 1.27403 1.28547 1.29232 1.29800 1.32394 1.34782 1.36525 1.37297 1.38697 1.39453 1.41165 1.42067 1.43646 1.44476 1.44850 1.46873 1.48067 1.48986 1.49703 1.50142 1.50745 1.51938 1.53692 1.54400 1.54951 1.55228 1.56169 1.56598 1.57698 1.58081 1.59428 1.59566 1.60551 1.60999 1.62378 1.63228 1.64259 1.65783 1.66615 1.67921 1.68368 1.69835 1.70974 1.72445 1.72638 1.73536 1.74580 1.75085 1.76713 1.77355 1.79306 1.79942 1.80856 1.81452 1.83055 1.83338 1.84203 1.86771 1.88371 1.88930 1.89297 1.89561 1.90669 1.92311 1.93803 1.94123 1.95566 1.95782 1.96367 1.96878 1.97724 1.98985 1.99787 2.00077 2.00965 2.02585 2.04361 2.05487 2.06521 2.07638 2.08589 2.09288 2.09701 2.11524 2.13013 2.14983 2.16130 2.19512 2.20688 2.22784 2.24453 2.24607 2.28157 2.30022 2.31062 2.31719 2.32119 2.32554 2.32896 2.33409 2.34657 2.36936 2.39226 2.40515 2.41332 2.42859 2.44189 2.44679 2.45966 2.48414 2.50846 2.54497 2.55073 2.60198 2.61080 2.62763 2.63416 2.65293 2.67555 2.68042 2.68444 2.69168 2.69878 2.71420 2.72095 2.72316 2.73213 2.73915 2.75449 2.75736 2.76880 2.78081 2.78303 2.79541 2.80262 2.80763 2.81344 2.82115 2.83706 2.84197 2.85097 2.85523 2.88070 2.88698 2.89370 2.90132 2.91696 2.93031 2.93645 2.93846 2.94856 2.95336 2.98499 3.01308 3.03430 3.04865 3.06121 3.07623 3.10158 3.10833 3.14159 3.14966 3.19008 3.19883 3.22337 3.22690 3.26221 3.31438 3.33725 3.36506 3.38643 3.41925 3.42817 3.43607 3.47143 3.49721 3.53199 3.56185 3.59286 3.61383 3.61955 3.66487 3.67039 3.68231 3.73654 3.77453 3.78129 3.80137 3.84876 3.86436 3.92198 3.92998 3.96163 3.97630 3.99002 4.01783 4.05646 4.11289 4.13734 4.15540 4.16290 4.18249 4.19645 4.31627 4.39073 4.40494 4.50968 4.82267 4.83842 4.87014 4.94626 5.17450 5.27988 5.44620 5.66915 6.32853 6.43804 6.73131 9.83545 23.53143 23.61723 23.77479 23.79755 23.90330 23.93962 23.94978 23.95499 23.96095 24.00024 24.03215 24.06466 24.07147 24.08860 24.09735 24.16401 24.18055 25.98880 26.34484 26.74497 35.62791 35.65346 49.98222 66.79181 215.84124 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 Cl F O N N C 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 0.250435 -0.177079 -0.132551 0.002888 -0.030544 -0.089724 1.260573 0.059692 0.054052 -0.246027 -0.749152 -0.133325 -0.384167 -0.890756 -0.124108 0.085466 0.165719 0.025899 -0.217528 -0.328997 -0.238740 0.004859 0.147501 0.144711 0.174266 0.199518 0.166640 0.156257 0.139884 0.138588 0.147125 0.133922 0.138355 0.146344 -0.00000 1.0344 -3.6780 -0.6353 3.8731 -140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060 -4.5266 2.3360 2.1907 -6.3401 1.3783 2.4060 64.2122 -59.8542 24.3990 7.3366 -17.9856 17.2727 -25.3410 -10.9494 -25.5810 20.2282 -5124.7809 -3151.8389 -1018.2998 -76.0987 -13.9605 -35.3345 -3.1378 76.6213 26.4933 -1223.7366 -910.9410 -678.1179 -8.1306 -32.7577 -6.5020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-15T00:00:00.000 0 Wavefunction nuarimol CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.0939932 RMSD=7.660e-09 Dipole=-0.0616257,1.4596033,-0.4332822 Quadrupole=-5.7194361,3.6450419,2.0743941,-2.8384014,0.9863539,-0.8866898 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.5777125931 1.4031173148 1.7450525474 0 5.0992097148 -1.3452465854 -1.5768707753 0 0.3235166176 0.2781691993 2.0154229282 0 -2.7344438391 -2.1262424241 -0.7546154154 0 -1.7959186501 -3.1765945725 1.171128323 0 0.0710262474 0.0706623114 0.6171879176 0 1.4255712002 -0.3568618619 0.031104666 0 -0.4351676474 1.3846737931 -0.0276788953 0 -0.9487323115 -1.0601541915 0.4347816891 0 2.6065687432 0.1251025726 0.6053672941 0 1.5116785773 -1.1791585137 -1.0952966246 0 -1.59607508 2.0419573832 0.4116376185 0 0.2492184693 1.9820927046 -1.0926423578 0 -1.8819291686 -1.1080804446 -0.59834634 0 -0.9501979916 -2.1532223446 1.3038857849 0 3.8483937648 -0.2063203123 0.0703854222 0 2.7464992078 -1.5150528947 -1.6473185504 0 -2.0502520777 3.2218012517 -0.167482225 0 -0.190370924 3.1621908763 -1.687134537 0 3.8938292578 -1.0202218948 -1.0504852381 0 -1.3435995429 3.7860092883 -1.225134407 0 -2.6477216799 -3.10759781 0.143855816 0 2.5503974165 0.7576258184 1.4802727397 0 0.6146779918 -1.5697127902 -1.5582953898 0 1.1481480557 1.5106766376 -1.4644504368 0 -0.4947811017 0.5713579191 2.4349527119 0 -1.9542682997 -0.3025408322 -1.3231782853 0 -0.25052284 -2.1926115734 2.1320359487 0 4.7698788807 0.154877262 0.5094594787 0 2.8241307671 -2.1538562711 -2.5178584617 0 -2.9505678716 3.6883834661 0.211063709 0 0.371978188 3.5886714356 -2.5092648197 0 -1.6974281063 4.7046557313 -1.677890713 0 -3.3391116182 -3.9367375522 0.0285991555 Gaussian 16 15-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5777,1.4031,1.7451;5.0992,-1.3452,-1.5769;.3235,.2782,2.0154;-2.7344,-2.1262,-.7546;-1.7959,-3.1766,1.1711;.071,.0707,.6172;1.4256,-.3569,.0311;-.4352,1.3847,-.0277;-.9487,-1.0602,.4348;2.6066,.1251,.6054;1.5117,-1.1792,-1.0953;-1.5961,2.042,.4116;.2492,1.9821,-1.0926;-1.8819,-1.1081,-.5983;-.9502,-2.1532,1.3039;3.8484,-.2063,.0704;2.7465,-1.5151,-1.6473;-2.0503,3.2218,-.1675;-.1904,3.1622,-1.6871;3.8938,-1.0202,-1.0505;-1.3436,3.786,-1.2251;-2.6477,-3.1076,.1439;2.5504,.7576,1.4803;.6147,-1.5697,-1.5583;1.1481,1.5107,-1.4645;-.4948,.5714,2.435;-1.9543,-.3025,-1.3232;-.2505,-2.1926,2.132;4.7699,.1549,.5095;2.8241,-2.1539,-2.5179;-2.9506,3.6884,.2111;.372,3.5887,-2.5093;-1.6974,4.7047,-1.6779;-3.3391,-3.9367,.0286; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/gas/CONF2/opt-b3lyp- #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 nuarimol CONF2 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1881.1650472965 34 34 34 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 -0.0410929411 0.000000 8.804761 0.000000 3.123418 6.192519 0.000000 4.327734 7.915313 4.775503 0.000000 4.681277 7.645138 4.140076 2.385908 0.000000 3.172276 5.665803 1.435922 3.818232 3.786424 0.000000 4.696959 4.130146 2.356970 4.588441 4.430411 1.536575 0.000000 2.780902 6.362530 2.444222 4.259300 4.908559 1.548777 2.549265 0.000000 3.230804 6.380096 2.430669 2.395825 2.395673 1.533599 2.508962 2.540630 0.000000 5.459760 3.624548 2.687752 5.953530 5.532015 2.536154 1.398865 3.352526 3.751546 0.000000 5.608819 3.623517 3.634846 4.363781 4.479579 2.563227 1.397271 3.391645 2.899814 2.406686 0.000000 1.774746 7.762355 3.060704 4.475480 5.277314 2.589881 3.876788 1.404538 3.169019 4.623211 4.722772 0.000000 4.047130 5.901532 3.545271 5.088705 5.993271 2.570766 2.849091 1.399800 3.608792 3.448007 3.404016 2.381502 0.000000 3.504532 7.053372 3.690185 1.337107 2.723452 2.584762 3.449652 2.938129 1.393021 4.807939 3.430537 3.320319 3.786197 0.000000 3.935859 6.748846 2.835542 2.724278 1.334226 2.541676 3.239006 3.815105 1.396475 4.281271 3.572914 4.337372 4.927756 2.361976 0.000000 6.832982 2.361175 4.054955 6.906553 6.472436 3.826776 2.427813 4.570534 4.886127 1.392184 2.786659 5.900292 4.369880 5.839261 5.323386 0.000000 6.954936 2.359882 4.743645 5.586699 5.598029 3.847160 2.429683 4.599419 4.265772 2.790033 1.393677 5.979095 4.332909 4.763226 4.773095 2.424347 0.000000 2.691396 8.599948 4.366328 5.423506 6.541868 3.878815 4.992756 2.450118 4.462198 5.645602 5.737302 1.390571 2.771347 4.354521 5.680310 6.826611 6.901922 0.000000 4.535818 6.950454 4.721291 5.942173 7.136361 3.864684 4.236431 2.444031 4.786004 4.722535 4.700485 2.763290 1.392584 4.720386 6.146313 5.545031 5.522988 2.402510 0.000000 7.454425 1.354867 4.881879 6.726427 6.477557 4.311031 2.775280 5.056666 5.065374 2.389698 2.387867 6.453975 4.722167 5.794095 5.503758 1.385948 1.384714 7.355716 5.880356 0.000000 4.002901 8.243985 5.058204 6.091843 7.377298 4.381680 5.139049 2.832942 5.137757 5.688304 5.729080 2.405095 2.410132 4.963343 6.467239 6.676366 6.708831 1.391516 1.390155 7.110627 0.000000 4.786991 8.129067 4.877954 1.333353 1.336270 4.209153 4.916399 5.010521 2.676421 6.186349 4.749209 5.262660 5.985494 2.266136 2.266735 7.114937 5.902722 6.365155 6.978635 6.969611 7.148195 0.000000 5.175353 4.501627 2.339928 6.421913 5.870615 2.713690 2.146487 3.403044 4.079373 1.081064 3.385798 4.470428 3.662600 5.238992 4.556130 2.145173 3.871092 5.472955 4.829722 3.371986 5.626148 6.614107 0.000000 5.471854 4.490184 4.033721 3.488874 3.980301 2.778330 2.157486 3.489035 2.583846 3.394328 1.082363 4.670356 3.600794 2.714342 3.313820 3.868896 2.134379 5.656396 4.801626 3.363427 5.712233 3.988190 4.289104 0.000000 4.918792 4.876456 3.782672 5.367082 6.130605 2.750827 2.408599 2.141746 3.822716 2.886339 2.739278 3.366411 1.080994 4.097486 5.048851 3.548961 3.426836 3.852251 2.137457 3.757071 3.382782 6.190617 3.347355 3.127650 0.000000 2.346570 7.145686 0.965182 4.739882 4.163815 1.968528 3.213694 2.594146 2.620799 3.628346 4.421860 2.733005 3.871387 3.734380 2.984971 5.005909 5.614619 4.027035 4.878185 5.825917 4.944766 4.839317 3.196752 4.664881 4.334384 0.000000 3.565388 7.134644 4.083110 2.063450 3.808783 2.829509 3.641476 2.613939 2.162291 4.970252 3.582342 2.938462 3.182460 1.086052 3.366696 5.968431 4.865436 3.710234 3.904890 5.898277 4.135066 3.240588 5.410666 2.874107 3.596207 4.125209 0.000000 4.300562 6.564576 2.539267 3.808809 2.068771 2.742365 3.254717 4.182754 2.156532 3.983151 3.814199 4.764646 5.298721 3.360459 1.084864 4.999687 4.870806 6.151640 6.577506 5.355240 6.943293 3.246016 4.119933 3.841239 5.348396 2.791227 4.291110 0.000000 7.554594 2.590676 4.696090 7.944574 7.392307 4.700842 3.416884 5.375261 5.846742 2.165640 3.869207 6.640483 5.132428 6.860674 6.219141 1.082767 3.396237 7.508559 6.202664 2.140502 7.319054 8.111609 2.496374 4.951315 4.341825 5.621176 6.984407 5.774763 0.000000 7.746250 2.591388 5.720005 5.831598 5.999956 4.728275 3.417948 5.417122 4.914139 3.872406 2.167083 6.762028 5.076169 5.188947 5.371339 3.397207 1.082560 7.627684 6.167469 2.140693 7.370422 6.159181 4.953454 2.478642 4.165020 6.555327 5.261913 5.574631 4.275610 0.000000 2.777514 9.660904 5.060129 5.898230 7.027294 4.731054 5.962130 3.419256 5.158101 6.613185 6.731358 2.141401 3.853532 4.980281 6.270574 7.836733 7.936366 1.082388 3.390977 8.402871 2.157439 6.803058 6.360884 6.594633 4.934494 4.548892 4.390215 6.750295 8.495882 8.655976 0.000000 5.619301 6.896349 5.606654 6.737128 8.000868 4.716107 4.809446 3.415752 5.658910 5.166298 5.102002 3.846717 2.145457 5.548981 7.018377 5.756911 5.694673 3.389062 1.083522 5.981084 2.152008 7.810100 5.355067 5.250921 2.451966 5.856683 4.686124 7.439920 6.343908 6.244177 4.295281 0.000000 4.836486 9.099770 6.108892 6.970582 8.380973 5.465228 6.188114 3.916476 6.185221 6.686551 6.727336 3.386202 3.397690 5.915011 7.515307 7.611195 7.644227 2.145851 2.156503 8.026831 1.083556 8.077941 6.602807 6.687887 4.283032 5.953654 5.026311 8.011328 8.204331 8.257677 2.484214 2.493802 0.000000 5.660388 8.972103 5.926867 2.063236 2.065099 5.294783 5.959674 6.062465 3.762131 7.223733 5.691885 6.239366 7.011836 3.243107 3.242559 8.098024 6.760763 7.276282 7.953181 7.873114 8.074326 1.085715 7.670119 4.873756 7.213807 5.848391 4.117339 4.123809 9.095508 6.902802 7.637194 8.766112 8.959962 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1978,-.2604,1.1244;-5.4933,-.3573,-.2821;.2311,.0867,2.0375;1.696,2.6166,-1.7386;.9405,3.7409,.2255;.0854,.0723,.6091;-1.4305,.0011,.3681;.8111,-1.1615,.0177;.6403,1.3734,.0164;-2.245,-.6527,1.2986;-2.0165,.5311,-.7843;2.1852,-1.3874,.2001;.1212,-2.1175,-.737;1.2553,1.461,-1.2305;.5024,2.5775,.71;-3.6157,-.7747,1.0874;-3.3859,.4118,-1.0143;2.8365,-2.4954,-.331;.7555,-3.2326,-1.2787;-4.1603,-.2407,-.0698;2.1175,-3.4245,-1.0767;1.5175,3.6978,-.979;-1.8016,-1.0614,2.1959;-1.4114,1.0455,-1.5197;-.9385,-1.9843,-.9038;1.1724,.1098,2.2499;1.4058,.5763,-1.8422;.0303,2.5936,1.6866;-4.2578,-1.2725,1.803;-3.8501,.8217,-1.9023;3.8975,-2.6224,-.1587;.1809,-3.9469,-1.8563;2.6243,-4.2875,-1.492;1.8764,4.6405,-1.3806; 0.3493967 0.2203860 0.1637666 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= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 9.26D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.09399318586 -1400.09399318599 -0.000000000138 -1400.09399319 2 1.395197943922e+03 -7.047408583217e+03 2.370992691754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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 4.2020 295.06 0.0038 0.000 80 82 0.66456 80 83 -0.14499 80 85 -0.17106 -1399.93957091 2 Singlet-A 4.5241 274.05 0.0002 0.000 80 84 0.68782 80 87 0.10288 3 Singlet-A 4.8414 256.09 0.0188 0.000 81 82 0.68617 4 Singlet-A 5.0636 244.86 0.0020 0.000 76 83 0.13814 77 82 -0.17043 77 83 -0.14386 78 82 -0.19187 78 83 -0.12684 79 82 0.48005 79 83 -0.25888 79 85 0.20951 5 Singlet-A 5.1442 241.02 0.0033 0.000 78 82 -0.13929 78 86 0.11745 78 87 -0.14304 81 83 0.54137 81 84 -0.22617 81 85 0.19238 81 86 0.12483 6 Singlet-A 5.2000 238.43 0.0046 0.000 78 82 0.14139 79 82 0.22464 79 85 -0.13697 81 83 0.37911 81 84 0.44327 81 85 -0.20255 7 Singlet-A 5.2114 237.91 0.0121 0.000 78 82 0.16108 79 82 0.41535 79 83 0.13843 79 85 -0.27935 81 84 -0.37240 8 Singlet-A 5.2479 236.25 0.0016 0.000 77 82 0.10298 80 82 0.17053 80 83 0.66193 9 Singlet-A 5.2813 234.76 0.0079 0.000 77 82 0.15434 78 82 -0.19982 79 82 0.13851 79 85 -0.15180 81 83 -0.17031 81 84 0.28338 81 85 0.45742 81 87 0.11418 10 Singlet-A 5.3010 233.89 0.0118 0.000 74 84 -0.14174 75 82 0.22612 76 82 0.31935 77 82 0.48187 80 83 -0.11592 81 85 -0.16066 PT36001.900S 2021-11-15T19:45:41.000 -101.57865 -24.69884 -19.14579 -14.33002 -14.32928 -10.28165 -10.27388 -10.26393 -10.24745 -10.23440 -10.23233 -10.22239 -10.21058 -10.20895 -10.20585 -10.20526 -10.20412 -10.20202 -10.20096 -10.19781 -10.19698 -10.19641 -9.49353 -7.25785 -7.24852 -7.24803 -1.23759 -1.05636 -1.00055 -0.91867 -0.90269 -0.88842 -0.86365 -0.83573 -0.79389 -0.77664 -0.77344 -0.76189 -0.70874 -0.67471 -0.66031 -0.64486 -0.64352 -0.62369 -0.60462 -0.56444 -0.55814 -0.55069 -0.53117 -0.52868 -0.51511 -0.49922 -0.48975 -0.48221 -0.48079 -0.46998 -0.46614 -0.45438 -0.45077 -0.43758 -0.43129 -0.42888 -0.42008 -0.41550 -0.40694 -0.39858 -0.38626 -0.37905 -0.37411 -0.36388 -0.36072 -0.34169 -0.33313 -0.32891 -0.30550 -0.28874 -0.28659 -0.27903 -0.27408 -0.26460 -0.26422 -0.06248 -0.05001 -0.04847 -0.04527 -0.03147 -0.02975 -0.01421 -0.00502 0.00545 0.01351 0.01465 0.02476 0.02578 0.02983 0.03043 0.03787 0.04433 0.04614 0.05341 0.05837 0.06101 0.06249 0.06984 0.07264 0.08037 0.08183 0.08938 0.09225 0.09536 0.09781 0.10074 0.10426 0.10707 0.11249 0.11391 0.11468 0.11724 0.12318 0.12936 0.13130 0.13426 0.13786 0.14006 0.14187 0.14470 0.14868 0.15410 0.15683 0.16011 0.16280 0.16665 0.17035 0.17255 0.17555 0.17878 0.18131 0.18315 0.18614 0.18908 0.19168 0.19602 0.19695 0.19857 0.20135 0.20391 0.20763 0.20906 0.21001 0.21544 0.21927 0.22100 0.22370 0.22860 0.23058 0.23431 0.23571 0.24161 0.24282 0.24723 0.25024 0.25149 0.25282 0.25765 0.26095 0.26354 0.26794 0.26962 0.27456 0.27802 0.28158 0.28462 0.28542 0.28867 0.29495 0.29809 0.30065 0.30434 0.30629 0.31427 0.31823 0.32127 0.32943 0.33188 0.33893 0.34008 0.34846 0.35388 0.35806 0.36225 0.36585 0.36989 0.37403 0.37765 0.38406 0.39026 0.39778 0.40255 0.40736 0.41534 0.42512 0.42964 0.44751 0.45488 0.46638 0.47502 0.48791 0.49340 0.50231 0.50956 0.51049 0.51654 0.52292 0.52839 0.53970 0.54977 0.55331 0.55806 0.56171 0.56930 0.57282 0.57558 0.57848 0.58523 0.59528 0.60048 0.60675 0.60819 0.61142 0.62060 0.63169 0.63691 0.63978 0.64780 0.64996 0.65734 0.66005 0.66871 0.67153 0.67670 0.68528 0.69043 0.69462 0.69730 0.70262 0.70887 0.71256 0.71596 0.71834 0.72397 0.73024 0.73605 0.74088 0.75369 0.75560 0.76814 0.77466 0.78622 0.79397 0.79799 0.80568 0.81188 0.81837 0.83100 0.83481 0.84494 0.85217 0.85469 0.86492 0.87442 0.87660 0.88243 0.89287 0.89971 0.90126 0.90589 0.91128 0.92471 0.93101 0.93839 0.94270 0.94482 0.95427 0.95939 0.96289 0.97289 0.97719 0.98537 0.99458 1.00821 1.00911 1.02115 1.03067 1.04427 1.04816 1.05106 1.05859 1.06542 1.07016 1.09281 1.10028 1.10163 1.10704 1.11955 1.12930 1.13572 1.14837 1.15633 1.17479 1.17903 1.18878 1.20006 1.20747 1.23111 1.24709 1.25142 1.27403 1.28547 1.29232 1.29800 1.32394 1.34782 1.36525 1.37297 1.38697 1.39453 1.41165 1.42067 1.43646 1.44476 1.44850 1.46873 1.48067 1.48986 1.49703 1.50142 1.50745 1.51938 1.53692 1.54400 1.54951 1.55228 1.56169 1.56598 1.57698 1.58081 1.59428 1.59566 1.60551 1.60999 1.62378 1.63228 1.64259 1.65783 1.66615 1.67921 1.68368 1.69835 1.70974 1.72445 1.72638 1.73536 1.74580 1.75085 1.76713 1.77355 1.79306 1.79942 1.80856 1.81452 1.83055 1.83338 1.84203 1.86771 1.88371 1.88930 1.89297 1.89561 1.90669 1.92311 1.93803 1.94123 1.95566 1.95782 1.96367 1.96878 1.97724 1.98985 1.99787 2.00077 2.00965 2.02585 2.04361 2.05487 2.06521 2.07638 2.08589 2.09288 2.09701 2.11524 2.13013 2.14983 2.16130 2.19512 2.20688 2.22784 2.24453 2.24607 2.28157 2.30022 2.31062 2.31719 2.32119 2.32554 2.32896 2.33409 2.34657 2.36936 2.39226 2.40515 2.41332 2.42859 2.44189 2.44679 2.45966 2.48414 2.50846 2.54497 2.55073 2.60198 2.61080 2.62763 2.63416 2.65293 2.67555 2.68042 2.68444 2.69168 2.69878 2.71420 2.72095 2.72316 2.73213 2.73915 2.75449 2.75736 2.76880 2.78081 2.78303 2.79541 2.80262 2.80763 2.81344 2.82115 2.83706 2.84197 2.85097 2.85523 2.88070 2.88698 2.89370 2.90132 2.91696 2.93031 2.93645 2.93846 2.94856 2.95336 2.98499 3.01308 3.03430 3.04865 3.06121 3.07623 3.10158 3.10833 3.14159 3.14966 3.19008 3.19883 3.22337 3.22690 3.26221 3.31438 3.33725 3.36506 3.38643 3.41925 3.42817 3.43607 3.47143 3.49721 3.53199 3.56185 3.59286 3.61383 3.61955 3.66487 3.67039 3.68231 3.73654 3.77453 3.78129 3.80137 3.84876 3.86436 3.92198 3.92998 3.96163 3.97630 3.99002 4.01783 4.05646 4.11289 4.13734 4.15540 4.16290 4.18249 4.19645 4.31627 4.39073 4.40494 4.50968 4.82267 4.83842 4.87014 4.94626 5.17450 5.27988 5.44620 5.66915 6.32853 6.43804 6.73131 9.83545 23.53143 23.61723 23.77479 23.79755 23.90330 23.93962 23.94978 23.95499 23.96095 24.00024 24.03215 24.06466 24.07147 24.08860 24.09735 24.16401 24.18055 25.98880 26.34484 26.74497 35.62791 35.65346 49.98222 66.79181 215.84124 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 Cl F O N N C 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 0.250435 -0.177079 -0.132551 0.002888 -0.030544 -0.089724 1.260573 0.059693 0.054052 -0.246027 -0.749152 -0.133325 -0.384167 -0.890756 -0.124108 0.085466 0.165719 0.025899 -0.217528 -0.328997 -0.238740 0.004859 0.147501 0.144711 0.174266 0.199518 0.166640 0.156257 0.139884 0.138588 0.147125 0.133922 0.138355 0.146344 -0.00000 1.0344 -3.6780 -0.6353 3.8731 -140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060 -4.5266 2.3360 2.1907 -6.3401 1.3783 2.4060 64.2122 -59.8542 24.3990 7.3366 -17.9855 17.2727 -25.3410 -10.9494 -25.5809 20.2282 -5124.7810 -3151.8388 -1018.2998 -76.0987 -13.9605 -35.3344 -3.1378 76.6213 26.4933 -1223.7366 -910.9410 -678.1180 -8.1306 -32.7576 -6.5020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-15T00:00:00.000 0 Electronic spectrum nuarimol CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.0939932 RMSD=4.757e-09 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.5777125931 1.4031173148 1.7450525474 0 5.0992097148 -1.3452465854 -1.5768707753 0 0.3235166176 0.2781691993 2.0154229282 0 -2.7344438391 -2.1262424241 -0.7546154154 0 -1.7959186501 -3.1765945725 1.171128323 0 0.0710262474 0.0706623114 0.6171879176 0 1.4255712002 -0.3568618619 0.031104666 0 -0.4351676474 1.3846737931 -0.0276788953 0 -0.9487323115 -1.0601541915 0.4347816891 0 2.6065687432 0.1251025726 0.6053672941 0 1.5116785773 -1.1791585137 -1.0952966246 0 -1.59607508 2.0419573832 0.4116376185 0 0.2492184693 1.9820927046 -1.0926423578 0 -1.8819291686 -1.1080804446 -0.59834634 0 -0.9501979916 -2.1532223446 1.3038857849 0 3.8483937648 -0.2063203123 0.0703854222 0 2.7464992078 -1.5150528947 -1.6473185504 0 -2.0502520777 3.2218012517 -0.167482225 0 -0.190370924 3.1621908763 -1.687134537 0 3.8938292578 -1.0202218948 -1.0504852381 0 -1.3435995429 3.7860092883 -1.225134407 0 -2.6477216799 -3.10759781 0.143855816 0 2.5503974165 0.7576258184 1.4802727397 0 0.6146779918 -1.5697127902 -1.5582953898 0 1.1481480557 1.5106766376 -1.4644504368 0 -0.4947811017 0.5713579191 2.4349527119 0 -1.9542682997 -0.3025408322 -1.3231782853 0 -0.25052284 -2.1926115734 2.1320359487 0 4.7698788807 0.154877262 0.5094594787 0 2.8241307671 -2.1538562711 -2.5178584617 0 -2.9505678716 3.6883834661 0.211063709 0 0.371978188 3.5886714356 -2.5092648197 0 -1.6974281063 4.7046557313 -1.677890713 0 -3.3391116182 -3.9367375522 0.0285991555 Gaussian 16 15-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5777,1.4031,1.7451;5.0992,-1.3452,-1.5769;.3235,.2782,2.0154;-2.7344,-2.1262,-.7546;-1.7959,-3.1766,1.1711;.071,.0707,.6172;1.4256,-.3569,.0311;-.4352,1.3847,-.0277;-.9487,-1.0602,.4348;2.6066,.1251,.6054;1.5117,-1.1792,-1.0953;-1.5961,2.042,.4116;.2492,1.9821,-1.0926;-1.8819,-1.1081,-.5983;-.9502,-2.1532,1.3039;3.8484,-.2063,.0704;2.7465,-1.5151,-1.6473;-2.0503,3.2218,-.1675;-.1904,3.1622,-1.6871;3.8938,-1.0202,-1.0505;-1.3436,3.786,-1.2251;-2.6477,-3.1076,.1439;2.5504,.7576,1.4803;.6147,-1.5697,-1.5583;1.1481,1.5107,-1.4645;-.4948,.5714,2.435;-1.9543,-.3025,-1.3232;-.2505,-2.1926,2.132;4.7699,.1549,.5095;2.8241,-2.1539,-2.5179;-2.9506,3.6884,.2111;.372,3.5887,-2.5093;-1.6974,4.7047,-1.6779;-3.3391,-3.9367,.0286; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/gas/CONF2/opt-b3lyp- #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 nuarimol CONF2 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1106 A 974 A 974 1425 1106 81 81 1881.1650472965 34 34 34 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 -0.0410929411 0.000000 8.804761 0.000000 3.123418 6.192519 0.000000 4.327734 7.915313 4.775503 0.000000 4.681277 7.645138 4.140076 2.385908 0.000000 3.172276 5.665803 1.435922 3.818232 3.786424 0.000000 4.696959 4.130146 2.356970 4.588441 4.430411 1.536575 0.000000 2.780902 6.362530 2.444222 4.259300 4.908559 1.548777 2.549265 0.000000 3.230804 6.380096 2.430669 2.395825 2.395673 1.533599 2.508962 2.540630 0.000000 5.459760 3.624548 2.687752 5.953530 5.532015 2.536154 1.398865 3.352526 3.751546 0.000000 5.608819 3.623517 3.634846 4.363781 4.479579 2.563227 1.397271 3.391645 2.899814 2.406686 0.000000 1.774746 7.762355 3.060704 4.475480 5.277314 2.589881 3.876788 1.404538 3.169019 4.623211 4.722772 0.000000 4.047130 5.901532 3.545271 5.088705 5.993271 2.570766 2.849091 1.399800 3.608792 3.448007 3.404016 2.381502 0.000000 3.504532 7.053372 3.690185 1.337107 2.723452 2.584762 3.449652 2.938129 1.393021 4.807939 3.430537 3.320319 3.786197 0.000000 3.935859 6.748846 2.835542 2.724278 1.334226 2.541676 3.239006 3.815105 1.396475 4.281271 3.572914 4.337372 4.927756 2.361976 0.000000 6.832982 2.361175 4.054955 6.906553 6.472436 3.826776 2.427813 4.570534 4.886127 1.392184 2.786659 5.900292 4.369880 5.839261 5.323386 0.000000 6.954936 2.359882 4.743645 5.586699 5.598029 3.847160 2.429683 4.599419 4.265772 2.790033 1.393677 5.979095 4.332909 4.763226 4.773095 2.424347 0.000000 2.691396 8.599948 4.366328 5.423506 6.541868 3.878815 4.992756 2.450118 4.462198 5.645602 5.737302 1.390571 2.771347 4.354521 5.680310 6.826611 6.901922 0.000000 4.535818 6.950454 4.721291 5.942173 7.136361 3.864684 4.236431 2.444031 4.786004 4.722535 4.700485 2.763290 1.392584 4.720386 6.146313 5.545031 5.522988 2.402510 0.000000 7.454425 1.354867 4.881879 6.726427 6.477557 4.311031 2.775280 5.056666 5.065374 2.389698 2.387867 6.453975 4.722167 5.794095 5.503758 1.385948 1.384714 7.355716 5.880356 0.000000 4.002901 8.243985 5.058204 6.091843 7.377298 4.381680 5.139049 2.832942 5.137757 5.688304 5.729080 2.405095 2.410132 4.963343 6.467239 6.676366 6.708831 1.391516 1.390155 7.110627 0.000000 4.786991 8.129067 4.877954 1.333353 1.336270 4.209153 4.916399 5.010521 2.676421 6.186349 4.749209 5.262660 5.985494 2.266136 2.266735 7.114937 5.902722 6.365155 6.978635 6.969611 7.148195 0.000000 5.175353 4.501627 2.339928 6.421913 5.870615 2.713690 2.146487 3.403044 4.079373 1.081064 3.385798 4.470428 3.662600 5.238992 4.556130 2.145173 3.871092 5.472955 4.829722 3.371986 5.626148 6.614107 0.000000 5.471854 4.490184 4.033721 3.488874 3.980301 2.778330 2.157486 3.489035 2.583846 3.394328 1.082363 4.670356 3.600794 2.714342 3.313820 3.868896 2.134379 5.656396 4.801626 3.363427 5.712233 3.988190 4.289104 0.000000 4.918792 4.876456 3.782672 5.367082 6.130605 2.750827 2.408599 2.141746 3.822716 2.886339 2.739278 3.366411 1.080994 4.097486 5.048851 3.548961 3.426836 3.852251 2.137457 3.757071 3.382782 6.190617 3.347355 3.127650 0.000000 2.346570 7.145686 0.965182 4.739882 4.163815 1.968528 3.213694 2.594146 2.620799 3.628346 4.421860 2.733005 3.871387 3.734380 2.984971 5.005909 5.614619 4.027035 4.878185 5.825917 4.944766 4.839317 3.196752 4.664881 4.334384 0.000000 3.565388 7.134644 4.083110 2.063450 3.808783 2.829509 3.641476 2.613939 2.162291 4.970252 3.582342 2.938462 3.182460 1.086052 3.366696 5.968431 4.865436 3.710234 3.904890 5.898277 4.135066 3.240588 5.410666 2.874107 3.596207 4.125209 0.000000 4.300562 6.564576 2.539267 3.808809 2.068771 2.742365 3.254717 4.182754 2.156532 3.983151 3.814199 4.764646 5.298721 3.360459 1.084864 4.999687 4.870806 6.151640 6.577506 5.355240 6.943293 3.246016 4.119933 3.841239 5.348396 2.791227 4.291110 0.000000 7.554594 2.590676 4.696090 7.944574 7.392307 4.700842 3.416884 5.375261 5.846742 2.165640 3.869207 6.640483 5.132428 6.860674 6.219141 1.082767 3.396237 7.508559 6.202664 2.140502 7.319054 8.111609 2.496374 4.951315 4.341825 5.621176 6.984407 5.774763 0.000000 7.746250 2.591388 5.720005 5.831598 5.999956 4.728275 3.417948 5.417122 4.914139 3.872406 2.167083 6.762028 5.076169 5.188947 5.371339 3.397207 1.082560 7.627684 6.167469 2.140693 7.370422 6.159181 4.953454 2.478642 4.165020 6.555327 5.261913 5.574631 4.275610 0.000000 2.777514 9.660904 5.060129 5.898230 7.027294 4.731054 5.962130 3.419256 5.158101 6.613185 6.731358 2.141401 3.853532 4.980281 6.270574 7.836733 7.936366 1.082388 3.390977 8.402871 2.157439 6.803058 6.360884 6.594633 4.934494 4.548892 4.390215 6.750295 8.495882 8.655976 0.000000 5.619301 6.896349 5.606654 6.737128 8.000868 4.716107 4.809446 3.415752 5.658910 5.166298 5.102002 3.846717 2.145457 5.548981 7.018377 5.756911 5.694673 3.389062 1.083522 5.981084 2.152008 7.810100 5.355067 5.250921 2.451966 5.856683 4.686124 7.439920 6.343908 6.244177 4.295281 0.000000 4.836486 9.099770 6.108892 6.970582 8.380973 5.465228 6.188114 3.916476 6.185221 6.686551 6.727336 3.386202 3.397690 5.915011 7.515307 7.611195 7.644227 2.145851 2.156503 8.026831 1.083556 8.077941 6.602807 6.687887 4.283032 5.953654 5.026311 8.011328 8.204331 8.257677 2.484214 2.493802 0.000000 5.660388 8.972103 5.926867 2.063236 2.065099 5.294783 5.959674 6.062465 3.762131 7.223733 5.691885 6.239366 7.011836 3.243107 3.242559 8.098024 6.760763 7.276282 7.953181 7.873114 8.074326 1.085715 7.670119 4.873756 7.213807 5.848391 4.117339 4.123809 9.095508 6.902802 7.637194 8.766112 8.959962 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1978,-.2604,1.1244;-5.4933,-.3573,-.2821;.2311,.0867,2.0375;1.696,2.6166,-1.7386;.9405,3.7409,.2255;.0854,.0723,.6091;-1.4305,.0011,.3681;.8111,-1.1615,.0177;.6403,1.3734,.0164;-2.245,-.6527,1.2986;-2.0165,.5311,-.7843;2.1852,-1.3874,.2001;.1212,-2.1175,-.737;1.2553,1.461,-1.2305;.5024,2.5775,.71;-3.6157,-.7747,1.0874;-3.3859,.4118,-1.0143;2.8365,-2.4954,-.331;.7555,-3.2326,-1.2787;-4.1603,-.2407,-.0698;2.1175,-3.4245,-1.0767;1.5175,3.6978,-.979;-1.8016,-1.0614,2.1959;-1.4114,1.0455,-1.5197;-.9385,-1.9843,-.9038;1.1724,.1098,2.2499;1.4058,.5763,-1.8422;.0303,2.5936,1.6866;-4.2578,-1.2725,1.803;-3.8501,.8217,-1.9023;3.8975,-2.6224,-.1587;.1809,-3.9469,-1.8563;2.6243,-4.2875,-1.492;1.8764,4.6405,-1.3806; 0.3493967 0.2203860 0.1637666 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= 974 RedAO= T EigKep= 1.05D-06 NBF= 974 NBsUse= 967 1.00D-06 EigRej= 9.95D-07 NBFU= 967 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= 1093 1093 1093 1093 1093 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.09776992150 -1400.16308916715 -0.065319245653 -1400.16287617469 0.000212992461 -1400.16349810868 -0.000621933990 -1400.16355106007 -0.000052951383 -1400.16355933792 -0.000008277855 -1400.16356074582 -0.000001407902 -1400.16356085026 -0.000000104437 -1400.16356086795 -0.000000017690 -1400.16356086826 -0.000000000311 -1400.16356086841 -0.000000000148 -1400.16356086862 -0.000000000214 -1400.16356087 12 1.394862170992e+03 -7.047562381400e+03 2.371412695184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678027715 LenY= 3676803373 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. PT40348.300S 2021-11-15T20:28:08.000 -101.57598 -24.69910 -19.14466 -14.32810 -14.32742 -10.27858 -10.27120 -10.26135 -10.24485 -10.23163 -10.22968 -10.22001 -10.20766 -10.20670 -10.20369 -10.20276 -10.20190 -10.20001 -10.19859 -10.19535 -10.19473 -10.19419 -9.49099 -7.25463 -7.24632 -7.24589 -1.23486 -1.05265 -0.99640 -0.91512 -0.89914 -0.88557 -0.86064 -0.83266 -0.79102 -0.77422 -0.77085 -0.75947 -0.70594 -0.67205 -0.65766 -0.64236 -0.64119 -0.62144 -0.60211 -0.56248 -0.55567 -0.54849 -0.52856 -0.52614 -0.51263 -0.49691 -0.48744 -0.48105 -0.47952 -0.46793 -0.46403 -0.45197 -0.44876 -0.43601 -0.42916 -0.42716 -0.41856 -0.41434 -0.40506 -0.39655 -0.38458 -0.37761 -0.37243 -0.36210 -0.35981 -0.34005 -0.33212 -0.32762 -0.30430 -0.28760 -0.28512 -0.27807 -0.27300 -0.26377 -0.26295 -0.06184 -0.04987 -0.04716 -0.04483 -0.03104 -0.02907 -0.01526 -0.00559 0.00467 0.01194 0.01358 0.02350 0.02499 0.02843 0.02958 0.03666 0.04311 0.04514 0.05239 0.05723 0.05990 0.06140 0.06876 0.07115 0.07933 0.08034 0.08713 0.09074 0.09418 0.09622 0.09915 0.10330 0.10580 0.11077 0.11233 0.11275 0.11626 0.12238 0.12781 0.12943 0.13140 0.13563 0.13755 0.13989 0.14348 0.14506 0.15031 0.15289 0.15774 0.15986 0.16310 0.16617 0.16774 0.17189 0.17548 0.17770 0.17837 0.18120 0.18404 0.18640 0.19040 0.19082 0.19244 0.19606 0.19919 0.20141 0.20419 0.20495 0.21124 0.21458 0.21625 0.21869 0.22330 0.22575 0.22817 0.22987 0.23460 0.23764 0.24166 0.24308 0.24390 0.24772 0.25028 0.25350 0.25719 0.25966 0.26260 0.26757 0.27027 0.27219 0.27420 0.27904 0.28234 0.28353 0.28491 0.29163 0.29552 0.29827 0.30568 0.30774 0.30877 0.31265 0.31482 0.32496 0.32693 0.33384 0.33919 0.34209 0.34769 0.34878 0.35019 0.35538 0.36102 0.36269 0.36787 0.37233 0.37648 0.37802 0.38176 0.38749 0.38948 0.39441 0.39630 0.40512 0.40610 0.41267 0.41604 0.41952 0.42416 0.42749 0.43605 0.43832 0.44139 0.44631 0.44860 0.45346 0.45462 0.46391 0.46497 0.46955 0.47213 0.47678 0.47943 0.48805 0.49294 0.49621 0.49816 0.50469 0.50917 0.51047 0.51580 0.52432 0.52674 0.52972 0.53521 0.53932 0.54063 0.54122 0.54624 0.54943 0.55461 0.55908 0.56087 0.56123 0.56744 0.56898 0.57374 0.57721 0.58295 0.58518 0.58998 0.59272 0.59464 0.59907 0.59956 0.60576 0.60786 0.60917 0.61921 0.62383 0.62680 0.62929 0.63587 0.64251 0.64374 0.64675 0.65238 0.65625 0.65840 0.66402 0.66764 0.67426 0.68218 0.68389 0.68997 0.69066 0.69356 0.69610 0.70386 0.70854 0.71071 0.72077 0.72177 0.72975 0.73575 0.73964 0.74001 0.75162 0.75640 0.76110 0.76337 0.77025 0.77362 0.78055 0.78764 0.79275 0.79337 0.80702 0.80912 0.81135 0.81398 0.82073 0.82467 0.83052 0.83731 0.84350 0.85008 0.86152 0.86519 0.87267 0.87909 0.88592 0.88792 0.89602 0.90212 0.90429 0.91381 0.92402 0.92522 0.93208 0.94853 0.94922 0.96044 0.96622 0.97773 0.98400 0.98881 0.99433 0.99961 1.00848 1.01084 1.01427 1.02718 1.03231 1.03655 1.03760 1.04893 1.05788 1.06231 1.06893 1.07043 1.07697 1.08142 1.08848 1.09550 1.10744 1.11280 1.11717 1.12524 1.13034 1.13860 1.14310 1.14874 1.15307 1.15520 1.16319 1.16701 1.17296 1.17717 1.18141 1.18632 1.18753 1.19664 1.19920 1.20248 1.20513 1.20899 1.21011 1.21356 1.22012 1.22475 1.23304 1.23881 1.24067 1.24569 1.25313 1.25501 1.25667 1.26420 1.27056 1.27338 1.27566 1.27997 1.28436 1.28998 1.29730 1.29890 1.30584 1.31227 1.31333 1.32319 1.32540 1.33360 1.33736 1.34053 1.34369 1.34716 1.35236 1.35800 1.36050 1.36795 1.36941 1.37510 1.38299 1.38497 1.38821 1.39507 1.40080 1.40423 1.40670 1.41544 1.41925 1.42069 1.43026 1.43153 1.44326 1.44906 1.45268 1.46362 1.47506 1.47601 1.48616 1.48796 1.50094 1.50364 1.51131 1.51600 1.52833 1.53009 1.53431 1.53849 1.54641 1.55210 1.56359 1.56748 1.57781 1.58630 1.59199 1.59850 1.60757 1.61528 1.61807 1.62748 1.63275 1.63903 1.64443 1.65171 1.65517 1.66478 1.66995 1.67075 1.67915 1.69055 1.69806 1.70209 1.71475 1.72235 1.72621 1.73953 1.74826 1.75266 1.75670 1.77569 1.78079 1.79309 1.80806 1.81777 1.82467 1.83187 1.84539 1.85777 1.86788 1.87814 1.89078 1.90068 1.91125 1.91625 1.92577 1.93672 1.93921 1.95240 1.95685 1.96310 1.98128 1.98903 1.99470 2.00101 2.00814 2.01444 2.02286 2.03028 2.04223 2.05449 2.05916 2.06321 2.07754 2.09123 2.09285 2.09919 2.11331 2.12656 2.13569 2.14261 2.15466 2.16067 2.17271 2.18279 2.19432 2.19542 2.20242 2.22784 2.23242 2.24046 2.24183 2.25536 2.26097 2.28736 2.29641 2.30290 2.31953 2.32367 2.34833 2.35628 2.36337 2.37772 2.39534 2.40750 2.41265 2.41594 2.42495 2.42685 2.43694 2.45379 2.46220 2.48403 2.49307 2.49819 2.51015 2.52141 2.53603 2.54900 2.56930 2.58448 2.60384 2.61455 2.62906 2.63494 2.64326 2.64984 2.66153 2.67123 2.68146 2.70103 2.70564 2.72261 2.73422 2.74142 2.75491 2.77208 2.77704 2.79193 2.79403 2.79883 2.81030 2.81047 2.81812 2.83136 2.83373 2.83990 2.84262 2.84936 2.85055 2.85696 2.86024 2.87332 2.88057 2.88710 2.89144 2.89827 2.90469 2.91167 2.91941 2.92789 2.93595 2.94214 2.95826 2.97174 2.97667 2.98587 3.00456 3.00537 3.01301 3.02680 3.03356 3.03788 3.05348 3.06518 3.06580 3.08458 3.08665 3.10006 3.10540 3.11226 3.12064 3.13956 3.14344 3.15083 3.16052 3.17254 3.18033 3.18438 3.19833 3.20150 3.21541 3.22193 3.22793 3.24523 3.24832 3.25704 3.26388 3.27410 3.27926 3.28324 3.28811 3.29557 3.30578 3.31044 3.31252 3.32253 3.33029 3.34028 3.34612 3.35566 3.35779 3.36277 3.38067 3.38435 3.39571 3.40112 3.41351 3.42370 3.42939 3.43865 3.45002 3.47015 3.47942 3.49009 3.49662 3.49816 3.50801 3.52291 3.53221 3.55441 3.55889 3.57185 3.57315 3.58258 3.58938 3.59685 3.60178 3.62062 3.62262 3.63232 3.63606 3.64883 3.65876 3.66482 3.68014 3.69869 3.70794 3.71448 3.73021 3.73572 3.73982 3.75286 3.76047 3.76441 3.77977 3.78754 3.79413 3.81232 3.81453 3.82168 3.83771 3.86529 3.87370 3.89168 3.90980 3.92476 3.93335 3.94424 3.97012 3.98830 4.01192 4.02960 4.04809 4.07353 4.09423 4.10356 4.11983 4.12957 4.13713 4.14374 4.14787 4.16047 4.17120 4.18196 4.18800 4.19166 4.19963 4.20815 4.22946 4.23406 4.24286 4.25085 4.26003 4.27120 4.27982 4.29212 4.30173 4.30926 4.31442 4.32705 4.33661 4.34125 4.34734 4.35703 4.37382 4.38257 4.38649 4.39336 4.39975 4.40791 4.41432 4.43076 4.43460 4.43739 4.44747 4.45323 4.46865 4.48622 4.50143 4.51919 4.52470 4.53523 4.55215 4.55912 4.56872 4.57561 4.59195 4.60583 4.61633 4.64125 4.65847 4.67094 4.68519 4.69962 4.70658 4.71693 4.73486 4.74102 4.75232 4.77150 4.78889 4.81288 4.82663 4.83146 4.84120 4.86866 4.91683 4.92110 4.93122 4.93276 4.94667 4.97104 4.98764 5.01207 5.02198 5.04993 5.07361 5.16341 5.19745 5.22467 5.23538 5.26284 5.28701 5.29099 5.29506 5.30331 5.33171 5.36695 5.39503 5.44617 5.48913 5.49809 5.51756 5.54152 5.56163 5.62742 5.65384 5.68223 5.68545 5.78325 5.79261 5.80990 5.86910 5.87415 5.89012 5.90138 5.93199 5.95258 5.95438 5.95944 5.96404 5.98295 6.00229 6.07601 6.15244 6.19042 6.29594 6.44656 6.48159 6.52270 6.59043 6.62605 6.65690 6.74836 6.75319 6.82505 6.87043 6.92619 7.04308 7.07537 7.08667 7.09125 7.10956 7.12234 7.13314 7.14561 7.15426 7.16224 7.18301 7.19478 7.21071 7.23909 7.25995 7.26932 7.27398 7.28139 7.28834 7.30101 7.33112 7.34016 7.36006 7.36432 7.36617 7.39670 7.41058 7.41666 7.42136 7.42784 7.44165 7.44290 7.45686 7.46391 7.46479 7.47690 7.50031 7.51335 7.53890 7.54522 7.57927 7.60141 7.61035 7.61917 7.62453 7.62906 7.65098 7.68400 7.69632 7.72063 7.73543 7.77425 7.83602 7.84369 7.84864 7.85254 7.85918 7.87544 7.90586 7.91834 7.93672 7.95612 7.97139 7.98252 7.99414 8.04436 8.05200 8.08696 8.10660 8.13724 8.20344 8.25854 8.26404 8.27608 8.31441 8.32102 8.33738 8.37545 8.40580 8.43802 8.46372 8.49115 8.50421 8.65887 8.82845 8.90966 8.99727 9.34983 9.37788 10.10144 10.37496 10.40097 10.49621 10.52966 10.67124 10.70331 11.01330 11.11877 11.27357 11.66400 14.50130 14.55144 14.56435 14.88609 15.13136 19.32794 19.34728 19.38461 19.48028 19.74245 24.00343 24.08289 24.44977 24.55800 24.91136 24.94258 24.97432 24.98330 25.08588 25.19899 25.32710 25.38274 25.38670 25.41201 25.53950 25.76776 25.80330 26.27924 27.19952 28.46696 36.28078 36.35804 50.29976 67.02107 216.12746 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 Cl F O N N C 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 -0.608023 -0.532992 -0.770194 -0.909211 -0.917890 0.483689 0.765601 0.426278 0.811505 -0.016533 -0.202356 0.927870 -0.292934 -0.352609 0.094039 -0.276357 -0.310251 -0.541503 -0.280629 0.062574 -0.235843 0.651750 0.159148 0.161043 0.200333 0.262129 0.179578 0.183858 0.150179 0.150394 0.144925 0.137120 0.141484 0.153828 -0.00000 0.9341 -3.5947 -0.5937 3.7612 -139.6116 -133.5953 -133.5897 -6.1682 1.2964 2.3438 -4.0128 2.0036 2.0092 -6.1682 1.2964 2.3438 58.0024 -57.3679 24.4994 6.8648 -17.3595 16.5608 -24.6238 -10.4113 -24.3663 19.1813 -5068.5154 -3146.1553 -1014.7593 -71.4644 -9.7930 -31.7505 -5.2389 75.3815 25.7548 -1223.4767 -909.9728 -677.5479 -7.7912 -31.2452 -6.2323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-15T00:00:00.000 0 Single Point nuarimol CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.1635609 RMSD=7.155e-09 Dipole=-0.0293173,1.4185887,-0.4200848 Quadrupole=-5.3201199,3.3910028,1.9291171,-2.8966334,0.9124376,-0.8283948 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.5777125931 1.4031173148 1.7450525474 0 5.0992097148 -1.3452465854 -1.5768707753 0 0.3235166176 0.2781691993 2.0154229282 0 -2.7344438391 -2.1262424241 -0.7546154154 0 -1.7959186501 -3.1765945725 1.171128323 0 0.0710262474 0.0706623114 0.6171879176 0 1.4255712002 -0.3568618619 0.031104666 0 -0.4351676474 1.3846737931 -0.0276788953 0 -0.9487323115 -1.0601541915 0.4347816891 0 2.6065687432 0.1251025726 0.6053672941 0 1.5116785773 -1.1791585137 -1.0952966246 0 -1.59607508 2.0419573832 0.4116376185 0 0.2492184693 1.9820927046 -1.0926423578 0 -1.8819291686 -1.1080804446 -0.59834634 0 -0.9501979916 -2.1532223446 1.3038857849 0 3.8483937648 -0.2063203123 0.0703854222 0 2.7464992078 -1.5150528947 -1.6473185504 0 -2.0502520777 3.2218012517 -0.167482225 0 -0.190370924 3.1621908763 -1.687134537 0 3.8938292578 -1.0202218948 -1.0504852381 0 -1.3435995429 3.7860092883 -1.225134407 0 -2.6477216799 -3.10759781 0.143855816 0 2.5503974165 0.7576258184 1.4802727397 0 0.6146779918 -1.5697127902 -1.5582953898 0 1.1481480557 1.5106766376 -1.4644504368 0 -0.4947811017 0.5713579191 2.4349527119 0 -1.9542682997 -0.3025408322 -1.3231782853 0 -0.25052284 -2.1926115734 2.1320359487 0 4.7698788807 0.154877262 0.5094594787 0 2.8241307671 -2.1538562711 -2.5178584617 0 -2.9505678716 3.6883834661 0.211063709 0 0.371978188 3.5886714356 -2.5092648197 0 -1.6974281063 4.7046557313 -1.677890713 0 -3.3391116182 -3.9367375522 0.0285991555