Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization tetraconazole CONF4 gas EM64L-G16RevC.01 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614253/Gau-23015.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614253/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF4/opt-b3ly #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 tetraconazole CONF4 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7348 1.7233 1.3574 1.3602 1.346 1.3453 1.4275 1.3308 1.3369 1.4392 1.3404 1.3121 1.3081 1.3476 1.5387 1.5272 1.5074 1.0913 1.0898 1.0913 1.0882 1.0932 1.3935 1.3924 1.3858 1.3829 1.0815 1.5298 1.3831 1.0806 1.3843 1.0805 1.0794 1.0936 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.5862 121.4502 109.5164 128.8915 102.713 102.6589 110.7683 110.0735 105.1209 114.3801 107.4743 108.5493 113.6707 107.6225 108.3806 108.9093 110.732 107.2908 111.852 105.7501 111.5699 111.9922 109.1737 106.3549 121.5355 121.7268 116.6501 120.4883 117.0807 122.4246 122.2852 119.8061 117.9085 104.977 112.2664 108.1732 112.6253 108.0293 110.489 118.8753 120.3881 120.7366 119.1535 120.3595 120.487 110.29 123.1147 126.595 119.3578 120.0385 120.6034 108.6056 109.27 109.3364 109.2971 109.3435 110.95 114.8162 121.8022 123.3786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -93.1217 144.7165 29.4965 -60.5999 57.6414 178.5512 176.5819 0.5484 -76.1487 163.1536 47.4211 99.0463 -21.6514 -137.384 -0.7997 179.3747 -176.4516 3.7229 -0.1398 179.2547 0.6582 -179.5238 -0.3218 -179.7055 73.0544 -166.9738 -49.2254 -54.4345 65.5373 -176.7143 -171.1516 -51.1798 66.5686 -174.8505 -56.3369 61.1764 -49.7589 68.7547 -173.732 70.8273 -170.6591 -53.1458 -84.0736 92.4089 150.4691 -33.0484 30.4813 -153.0362 -1.4029 177.6434 -178.0556 0.9907 -177.393 2.4061 -0.7472 179.0519 178.5968 -1.4236 -0.4801 179.4995 0.0022 -179.9736 -179.8005 0.2237 -63.1272 178.1535 57.4998 -176.2617 65.019 -55.6346 60.1301 -58.5892 -179.2429 179.8723 -0.318 -0.1072 179.7025 -179.6416 0.55 0.3341 -179.4742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2383.6757360241 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= 588 RedAO= T EigKep= 1.13D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.06D-07 NBFU= 586 Berny optimization. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00370 0.00391 0.00495 0.00567 0.01167 0.01564 0.01773 0.02057 0.02213 0.02252 0.02270 0.02285 0.02297 0.02304 0.02309 0.02312 0.02609 0.02624 0.03818 0.04849 0.05014 0.05252 0.05374 0.05455 0.05623 0.05780 0.06066 0.06370 0.07824 0.08112 0.09276 0.09763 0.11618 0.12973 0.13984 0.15738 0.15947 0.16000 0.16002 0.16028 0.16128 0.16610 0.18353 0.18754 0.19573 0.21601 0.22381 0.22427 0.23181 0.23390 0.23689 0.24202 0.24307 0.24667 0.24939 0.25002 0.26102 0.27245 0.27454 0.27679 0.28817 0.30646 0.31383 0.32470 0.33104 0.34370 0.34480 0.34682 0.34769 0.35103 0.35389 0.35812 0.35877 0.35901 0.36009 0.36093 0.36649 0.37727 0.41252 0.43414 0.44375 0.46122 0.47847 0.48091 0.48602 0.48823 0.52855 0.53278 0.53739 0.55920 0.55983 0.56784 0.58782 0.60446 0.70009 -7.47635228e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.33857 3.31449 2.60029 2.60883 2.56490 2.56563 2.74570 2.52061 2.56903 2.74691 2.55387 2.50260 2.49538 2.57081 2.92842 2.89474 2.86741 2.06200 2.05994 2.06367 2.05317 2.06270 2.64645 2.64391 2.62974 2.62550 2.04439 2.91043 2.62519 2.04274 2.62680 2.04418 2.03948 2.06459 2.03953 2.05596 2.11902 1.90856 2.25157 1.78958 1.79366 1.92808 1.92861 1.84697 1.99414 1.86809 1.89063 1.97792 1.87265 1.88634 1.90446 1.93174 1.88788 1.93809 1.83888 1.91583 1.96474 1.92372 1.87988 2.12118 2.12580 2.03477 2.10508 2.03826 2.13978 2.13503 2.08509 2.06307 1.82597 1.96247 1.88497 1.96729 1.87701 1.93985 2.06939 2.10411 2.10969 2.07618 2.10705 2.09996 1.92725 2.14391 2.21202 2.07981 2.09221 2.11117 1.89478 1.91352 1.91080 1.90948 1.91073 1.92425 2.00562 2.12388 2.15366 -1.61112 2.54009 0.52043 -1.08382 0.97510 3.08378 3.06561 0.01211 -1.30778 2.87196 0.83981 1.72679 -0.37665 -2.40880 -0.01444 3.12593 -3.05926 0.08110 -0.00632 3.12843 0.00978 -3.13053 -0.00197 -3.13659 1.28288 -2.91499 -0.83946 -0.94112 1.14420 -3.06347 -2.98413 -0.89881 1.17671 -3.09185 -1.03483 1.06438 -0.90448 1.15254 -3.03144 1.18843 -3.03773 -0.93852 -1.41545 1.66665 2.68065 -0.52044 0.60039 -2.60069 -0.03298 3.09686 -3.11804 0.01181 -3.09209 0.05171 -0.00719 3.13661 3.12204 -0.01829 -0.00824 3.13462 -0.00078 3.14079 3.13863 -0.00298 -1.12695 3.08016 0.97794 -3.08872 1.11840 -0.98383 1.03345 -1.04262 3.13834 -3.14007 -0.00039 0.00025 3.13993 -3.13877 0.00475 0.00284 -3.13683 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00015 0.00015 0.00016 0.00007 0.00007 0.00007 0.00002 0.00004 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00000 0.00004 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00002 -0.00004 -0.00017 0.00009 0.00008 0.00013 0.00024 0.00023 0.00028 0.00016 0.00007 0.00003 -0.00006 0.00013 0.00006 -0.00007 0.00002 -0.00004 0.00003 -0.00003 -0.00002 -0.00006 -0.00003 -0.00002 -0.00006 -0.00001 0.00001 -0.00004 0.00008 0.00009 0.00009 0.00009 0.00009 0.00010 0.00008 0.00009 0.00009 -0.00006 -0.00005 -0.00007 -0.00006 -0.00008 -0.00007 0.00008 0.00004 0.00007 0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00007 0.00006 0.00007 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00005 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00016 0.00014 0.00017 0.00008 0.00011 0.00009 -0.00002 -0.00013 0.00011 0.00010 0.00015 0.00024 0.00023 0.00028 0.00013 0.00006 0.00001 -0.00005 0.00010 0.00005 -0.00006 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00004 0.00005 -0.00000 0.00012 0.00012 0.00013 0.00011 0.00011 0.00012 0.00012 0.00012 0.00013 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 0.00007 0.00002 0.00007 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 0.00000 0.00002 3.33861 3.31453 2.60025 2.60881 2.56489 2.56562 2.74573 2.52060 2.56904 2.74691 2.55384 2.50258 2.49539 2.57080 2.92839 2.89472 2.86741 2.06200 2.05995 2.06368 2.05318 2.06270 2.64644 2.64393 2.62977 2.62551 2.04439 2.91045 2.62520 2.04273 2.62680 2.04418 2.03948 2.06461 2.03954 2.05602 2.11900 1.90856 2.25161 1.78958 1.79365 1.92809 1.92860 1.84695 1.99414 1.86812 1.89061 1.97793 1.87265 1.88635 1.90446 1.93176 1.88783 1.93813 1.83886 1.91580 1.96475 1.92373 1.87987 2.12120 2.12578 2.03477 2.10508 2.03825 2.13980 2.13503 2.08509 2.06307 1.82598 1.96248 1.88498 1.96730 1.87700 1.93981 2.06937 2.10411 2.10971 2.07617 2.10705 2.09996 1.92726 2.14393 2.21199 2.07981 2.09219 2.11118 1.89478 1.91353 1.91080 1.90948 1.91073 1.92424 2.00562 2.12388 2.15366 -1.61096 2.54023 0.52061 -1.08374 0.97521 3.08387 3.06559 0.01198 -1.30768 2.87206 0.83996 1.72703 -0.37642 -2.40852 -0.01432 3.12599 -3.05925 0.08105 -0.00622 3.12848 0.00972 -3.13053 -0.00200 -3.13657 1.28289 -2.91497 -0.83950 -0.94111 1.14422 -3.06350 -2.98409 -0.89876 1.17671 -3.09173 -1.03471 1.06451 -0.90437 1.15265 -3.03131 1.18855 -3.03761 -0.93839 -1.41548 1.66662 2.68061 -0.52047 0.60033 -2.60075 -0.03291 3.09689 -3.11797 0.01183 -3.09213 0.05168 -0.00723 3.13658 3.12200 -0.01832 -0.00822 3.13464 -0.00076 3.14081 3.13864 -0.00297 -1.12687 3.08024 0.97801 -3.08865 1.11846 -0.98376 1.03353 -1.04255 3.13842 -3.14009 -0.00042 0.00023 3.13990 -3.13877 0.00476 0.00284 -3.13681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001349 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.396785e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7667 1.754 1.376 1.3805 1.3573 1.3577 1.453 1.3338 1.3595 1.4536 1.3515 1.3243 1.3205 1.3604 1.5497 1.5318 1.5174 1.0912 1.0901 1.092 1.0865 1.0915 1.4004 1.3991 1.3916 1.3894 1.0818 1.5401 1.3892 1.081 1.39 1.0817 1.0792 1.0925 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.7976 121.4111 109.3527 129.0056 102.5353 102.7689 110.471 110.501 105.8237 114.2559 107.0338 108.3249 113.3263 107.2948 108.0793 109.1177 110.6806 108.1673 111.0445 105.3601 109.7689 112.5714 110.2212 107.7091 121.5347 121.7992 116.584 120.6123 116.7839 122.6006 122.3281 119.4667 118.205 104.6204 112.4411 108.0009 112.7171 107.5447 111.1452 118.5671 120.5564 120.8765 118.9561 120.7252 120.3187 110.4235 122.8369 126.7396 119.1642 119.8748 120.9609 108.5627 109.6369 109.4808 109.405 109.477 110.2516 114.9136 121.6893 123.3958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -92.3103 145.5362 29.8185 -62.0985 55.8692 176.6879 175.6468 0.6938 -74.9305 164.5511 48.1173 98.9379 -21.5805 -138.0143 -0.8274 179.1024 -175.2829 4.6469 -0.3623 179.2459 0.5602 -179.3662 -0.1128 -179.7135 73.5038 -167.0164 -48.0978 -53.9223 65.5576 -175.5238 -170.9779 -51.4981 67.4206 -177.1499 -59.2913 60.9847 -51.8231 66.0354 -173.6885 68.0923 -174.0492 -53.7731 -81.0994 95.4919 153.5897 -29.819 34.4001 -149.0085 -1.8898 177.4373 -178.6505 0.6766 -177.1636 2.9629 -0.4121 179.7143 178.8794 -1.048 -0.4718 179.6007 -0.045 179.9541 179.8301 -0.1708 -64.5697 176.4804 56.0316 -176.9705 64.0796 -56.3692 59.2123 -59.7376 179.8136 -179.913 -0.0224 0.0143 179.9048 -179.8381 0.2721 0.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0430395255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341184 0.000000 6.154944 8.752193 0.000000 4.309453 7.488577 2.155697 0.000000 7.023522 7.900183 2.746590 3.507539 0.000000 5.444675 6.416473 3.506880 2.763262 2.185620 0.000000 4.827299 6.627980 2.232198 2.239157 2.746535 2.733293 0.000000 4.512738 6.475272 5.907807 5.528058 7.033840 6.692766 4.370678 0.000000 5.690141 7.160267 5.800943 5.905734 6.853658 6.921811 4.392321 1.336935 0.000000 5.993697 6.330731 7.723749 7.445506 8.377189 8.090498 5.957241 2.173474 2.240991 0.000000 3.069452 6.031037 3.982973 3.102631 5.161054 4.491116 2.448019 2.493347 3.178713 4.422928 0.000000 3.547601 6.680376 5.082928 4.429411 6.541045 6.025495 3.795194 1.439159 2.422057 3.575015 1.538677 0.000000 4.481089 6.825522 2.844349 2.827856 4.099250 4.072109 1.427496 3.121547 3.164771 4.915831 1.527158 2.523127 0.000000 2.721087 4.524451 4.893592 3.765354 5.325602 4.271240 2.911416 2.916859 3.707351 4.261918 1.507353 2.496347 2.550445 0.000000 1.734757 3.970876 5.839976 4.285630 6.196861 4.715987 4.017343 3.825930 4.849644 4.995045 2.532053 3.284250 3.799713 1.393525 0.000000 3.987679 3.977161 5.309355 4.572903 5.172581 4.368131 3.099617 3.217178 3.641930 3.945940 2.533426 3.360824 2.968571 1.392383 2.370922 0.000000 5.155501 7.474503 1.357443 1.360170 2.347563 2.347403 1.330807 5.439806 5.530732 7.187038 3.250445 4.613643 2.384261 3.848116 4.697263 4.266222 0.000000 2.668108 2.686980 6.926681 5.375305 6.827033 5.194996 4.975274 4.757349 5.727879 5.427608 3.818065 4.502272 4.946652 2.435858 1.385832 2.762222 5.689863 0.000000 4.490810 2.697153 6.478318 5.609518 5.900362 4.878725 4.256604 4.269806 4.728015 4.459596 3.814870 4.553872 4.328660 2.430646 2.757183 1.382881 5.333985 2.403932 0.000000 4.759544 5.936311 7.103877 6.552176 7.954921 7.435090 5.364912 1.340420 2.186661 1.308122 3.455133 2.508035 4.268699 3.346663 3.947985 3.423506 6.496618 4.550671 4.090516 0.000000 3.959571 1.723310 7.193362 5.943938 6.681865 5.258752 5.060647 4.933250 5.665998 5.181042 4.307782 5.015901 5.146931 2.801166 2.384264 2.386201 5.952289 1.383103 1.384344 4.605621 0.000000 5.981548 7.512933 2.340574 2.340590 1.345989 1.345289 2.352987 6.679748 6.741388 8.231865 4.496591 5.959083 3.709675 4.699354 5.386347 4.866900 1.529798 6.105338 5.646809 7.612704 6.210484 0.000000 6.410370 7.034986 6.962291 7.040206 7.706059 7.751529 5.381771 2.069116 1.312150 1.347593 4.216243 3.454163 4.299051 4.372823 5.399923 4.003599 6.609731 6.023200 4.785984 2.073601 5.747642 7.695279 0.000000 2.590818 6.471729 3.840990 2.525472 5.282235 4.397980 2.761712 3.370032 4.144746 5.378774 1.091337 2.105852 2.127003 2.123621 2.652727 3.368766 3.118484 4.021948 4.529784 4.299989 4.778494 4.383714 5.230130 0.000000 2.957376 6.584746 5.854809 4.868374 7.309990 6.522442 4.587693 2.051455 3.275895 3.890612 2.154532 1.089793 3.448435 2.768173 3.078137 3.819018 5.294164 4.254935 4.820242 2.639793 4.992262 6.591661 4.101868 2.355494 0.000000 4.286744 7.755077 4.897376 4.529408 6.740563 6.464605 4.067198 2.062149 2.632377 4.178048 2.178795 1.091255 2.694559 3.449089 4.263107 4.291635 4.717397 5.538657 5.555957 3.262036 6.076222 6.181155 3.814907 2.485766 1.756537 0.000000 5.203157 6.847325 3.504159 3.850583 4.405708 4.668931 2.016221 2.829838 2.473135 4.299667 2.181959 2.762294 1.088167 2.904594 4.278975 2.872571 3.174752 5.279316 4.200086 3.922148 5.234222 4.321899 3.501749 3.048402 3.800345 2.959420 0.000000 4.968954 7.870752 2.501965 2.868199 4.445597 4.657187 2.092899 3.534404 3.485146 5.477233 2.150327 2.759939 1.093193 3.472978 4.608866 4.036433 2.550928 5.854194 5.405484 4.816863 6.174055 4.032618 4.744859 2.400375 3.675940 2.483811 1.746172 0.000000 4.863606 4.814195 4.987188 4.712048 4.826074 4.502980 2.825957 3.127771 3.136836 3.775325 2.744618 3.477830 2.646192 2.146012 3.361128 1.081491 4.126183 3.843388 2.117077 3.518135 3.355176 4.765836 3.500790 3.717730 4.186628 4.241184 2.201021 3.692578 0.000000 2.790384 2.838720 7.733472 6.008751 7.648906 5.849394 5.898750 5.616978 6.676242 6.247782 4.677054 5.279898 5.890707 3.409636 2.145496 3.842755 6.482424 1.080561 3.386131 5.324786 2.146687 6.834397 6.952418 4.707016 4.855167 6.288961 6.297901 6.737378 4.923946 0.000000 5.571145 2.850873 7.012163 6.382963 6.128661 5.346716 4.798056 4.870343 5.095655 4.687825 4.675162 5.359925 4.952665 3.404844 3.837625 2.142460 5.923699 3.384184 1.080467 4.611307 2.145116 6.096739 4.951561 5.470188 5.720393 6.318348 4.634131 6.036650 2.435292 4.281231 0.000000 4.257479 5.545938 7.622331 6.776845 8.450415 7.662034 5.847616 2.131347 3.214418 2.135356 3.733103 2.842655 4.833267 3.406251 3.608314 3.675578 6.900956 4.076614 4.130450 1.079381 4.312278 7.975425 3.131652 4.402842 2.552482 3.699114 4.674829 5.407979 4.057659 4.686537 4.768289 0.000000 6.498265 8.362260 2.605057 2.590124 1.995633 1.995121 3.292345 7.556807 7.656906 9.214504 5.273930 6.710139 4.541715 5.575226 6.135114 5.877324 2.175486 6.874427 6.643415 8.533955 7.096440 1.093640 8.672433 4.976983 7.281930 6.840396 5.244331 4.680346 5.827962 7.505871 7.130608 8.857701 0.000000 7.444441 7.689686 7.428589 7.756087 8.038098 8.318911 5.939331 3.108441 2.092199 2.139921 5.108499 4.439568 4.948487 5.270765 6.360660 4.727824 7.177720 6.921766 5.430481 3.114926 6.503102 8.194493 1.078742 6.141851 5.149929 4.685998 4.013227 5.347185 4.058526 7.877337 5.407815 4.143695 9.187637 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2385802 0.1660572 0.1308253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398164 0.000000 6.252855 8.856520 0.000000 4.369748 7.613187 2.181347 0.000000 7.083599 7.988602 2.788124 3.542225 0.000000 5.466655 6.569472 3.540744 2.773861 2.204257 0.000000 4.903014 6.694008 2.252515 2.259928 2.773336 2.773877 0.000000 4.486467 6.520935 5.923501 5.489143 7.135445 6.766201 4.419083 0.000000 5.689844 7.187550 5.810998 5.876803 6.968597 7.015528 4.433374 1.359472 0.000000 5.954796 6.340900 7.762898 7.440826 8.517591 8.214656 6.018991 2.194455 2.263278 0.000000 3.102370 6.081070 3.990837 3.055563 5.187355 4.490743 2.460906 2.509635 3.196447 4.448080 0.000000 3.532605 6.740359 5.077000 4.353900 6.592893 6.037496 3.823081 1.453602 2.453761 3.609822 1.549651 0.000000 4.538193 6.875948 2.859105 2.812789 4.160030 4.119462 1.452964 3.135924 3.169544 4.939592 1.531828 2.531463 0.000000 2.757220 4.564669 4.928706 3.779113 5.361101 4.309660 2.932512 2.936855 3.719240 4.277231 1.517368 2.520090 2.560986 0.000000 1.766697 4.005956 5.911029 4.341680 6.244574 4.762987 4.062941 3.811612 4.841405 4.963998 2.546849 3.285392 3.827611 1.400442 0.000000 4.030343 4.013828 5.325062 4.588861 5.203683 4.435604 3.098171 3.285380 3.681992 4.014961 2.548963 3.417056 2.966433 1.399095 2.381671 0.000000 5.226672 7.571477 1.376013 1.380535 2.370490 2.367429 1.333847 5.452041 5.543959 7.226223 3.234678 4.595382 2.387018 3.865381 4.748951 4.272277 0.000000 2.696947 2.716791 7.011231 5.460080 6.886805 5.277910 5.026722 4.753148 5.722557 5.394302 3.839578 4.516264 4.978739 2.449038 1.391598 2.777470 5.759212 0.000000 4.535491 2.727161 6.516245 5.660936 5.944925 4.981480 4.270681 4.329029 4.759333 4.513987 3.836531 4.608754 4.337773 2.442700 2.769910 1.389357 5.366209 2.418453 0.000000 4.712403 5.976044 7.137110 6.533899 8.073298 7.531380 5.425171 1.351452 2.211845 1.320499 3.479337 2.532242 4.293496 3.371518 3.922257 3.510834 6.526586 4.531863 4.167519 0.000000 3.994705 1.753954 7.259838 6.021985 6.738667 5.366175 5.095392 4.954794 5.671589 5.179232 4.327231 5.047805 5.166692 2.810726 2.390659 2.394270 6.009723 1.389190 1.390042 4.626865 0.000000 6.033112 7.639638 2.361196 2.357917 1.357286 1.357673 2.373450 6.732029 6.805793 8.326029 4.492164 5.961609 3.740479 4.729173 5.439107 4.902786 1.540132 6.184844 5.712427 7.685975 6.293788 0.000000 6.394833 7.041802 6.991414 7.031490 7.847578 7.876113 5.435204 2.093681 1.324320 1.360415 4.238657 3.491425 4.314452 4.382712 5.378486 4.049149 6.642208 5.999352 4.816487 2.094883 5.739911 7.786990 0.000000 2.650440 6.519881 3.824505 2.427220 5.242955 4.309984 2.739302 3.394326 4.172322 5.412012 1.091161 2.124665 2.125182 2.129355 2.679630 3.368461 3.059573 4.050476 4.539470 4.331590 4.795534 4.309946 5.261496 0.000000 2.917027 6.649308 5.848947 4.786899 7.343573 6.509925 4.612120 2.059938 3.307328 3.921241 2.167064 1.090075 3.459214 2.795288 3.076506 3.881310 5.271726 4.268190 4.883537 2.657276 5.029756 6.577981 4.137189 2.382256 0.000000 4.289912 7.813981 4.866768 4.427557 6.777119 6.454426 4.081660 2.071419 2.659089 4.212850 2.188444 1.092049 2.692760 3.470436 4.274193 4.334457 4.678552 5.559001 5.601060 3.284414 6.106446 6.160749 3.850963 2.511555 1.767246 0.000000 5.243125 6.865860 3.517839 3.839874 4.485575 4.737630 2.031720 2.869135 2.498599 4.337694 2.191942 2.798361 1.086493 2.899862 4.283952 2.853242 3.179796 5.283922 4.185174 3.964258 5.225912 4.367589 3.532301 3.053399 3.833170 2.991637 0.000000 5.037909 7.925389 2.473049 2.809169 4.471893 4.658387 2.091738 3.557659 3.500877 5.511566 2.166518 2.778856 1.091531 3.491859 4.646875 4.039509 2.513625 5.894369 5.417707 4.850276 6.198827 4.017511 4.771585 2.416991 3.699389 2.495149 1.758806 0.000000 4.902917 4.853486 4.960074 4.689555 4.835920 4.551759 2.786054 3.236461 3.216582 3.907064 2.753479 3.549844 2.620311 2.148717 3.370183 1.081843 4.092526 3.859126 2.126377 3.655829 3.366161 4.771831 3.602921 3.702217 4.262595 4.293437 2.168166 3.671776 0.000000 2.812621 2.863057 7.833322 6.109760 7.713072 5.931723 5.958461 5.596928 6.660484 6.190221 4.699130 5.283466 5.927950 3.423666 2.152802 3.858422 6.564734 1.080972 3.400572 5.281039 2.153982 6.922167 6.912414 4.742731 4.854449 6.302998 6.305465 6.784488 4.940098 0.000000 5.617054 2.870451 7.042327 6.433667 6.174384 5.463569 4.806244 4.953085 5.147004 4.779678 4.701245 5.429167 4.961551 3.420291 3.851639 2.153185 5.952186 3.397417 1.081735 4.720468 2.149532 6.166626 5.010121 5.479271 5.798126 6.375316 4.621520 6.046153 2.453462 4.293600 0.000000 4.195288 5.607834 7.655933 6.757638 8.555387 7.745069 5.907510 2.138453 3.239143 2.147898 3.759064 2.861429 4.860164 3.442007 3.587308 3.778184 6.929465 4.067365 4.231734 1.079244 4.355836 8.039619 3.152987 4.436208 2.565642 3.716753 4.715881 5.441776 4.198726 4.645640 4.900336 0.000000 6.547916 8.517580 2.599315 2.595871 2.006221 2.006506 3.302417 7.576056 7.688638 9.281955 5.249581 6.677546 4.549840 5.600884 6.193413 5.912907 2.174975 6.970199 6.719631 8.578467 7.198194 1.092537 8.735211 4.884926 7.233790 6.777272 5.267659 4.634074 5.827513 7.616049 7.212447 8.894931 0.000000 7.430393 7.677163 7.459036 7.752963 8.192628 8.456967 5.989953 3.133978 2.102456 2.152181 5.128588 4.477879 4.961636 5.273555 6.334720 4.757021 7.213272 6.889160 5.442426 3.136446 6.480767 8.296594 1.079274 6.170294 5.186669 4.725344 4.039406 5.372397 4.141861 7.829083 5.445597 4.165569 9.262177 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375017 0.1626521 0.1283901 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.8180382546 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 -0.0428445612 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.9461081021 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 -0.0430501531 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.9268875124 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 -0.0431442092 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.5993136812 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 -0.0430932969 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.4572385055 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 -0.0430777110 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.6443964498 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 -0.0430912581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.5118170325 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 -0.0430887967 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.2728444604 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 -0.0430824065 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.1787106993 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 -0.0430803377 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.0732271975 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 -0.0430760190 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.9934167281 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 -0.0430698883 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.9948951819 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 -0.0430690749 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.20030928712 -2061.34460503850 -0.144295751375 -2061.61913564080 -0.274530602299 -2061.63508553351 -0.015949892715 -2061.64866571296 -0.013580179447 -2061.64934864430 -0.000682931338 -2061.64943935634 -0.000090712045 -2061.64944842109 -0.000009064752 -2061.64944906024 -0.000000639147 -2061.64944917294 -0.000000112703 -2061.64944917702 -0.000000004080 -2061.64944917839 -0.000000001364 -2061.64944917842 -0.000000000027 -2061.64944917845 -0.000000000031 -2061.64944917854 -0.000000000095 -2061.64944917864 -0.000000000103 -2061.64944917854 0.000000000106 -2061.64944918 17 2.056135835663e+03 -9.634215772044e+03 3.132797790705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. 4.19976435e-01 2.86489386e-01 9.13574693e-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 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000630313 -0.000757203 -0.014550199 -0.008098007 0.011005223 0.005070107 0.009216467 -0.010313486 -0.000207274 -0.003842125 0.002996837 -0.013618959 0.003678193 -0.001581060 0.009906038 -0.006609220 0.008975414 -0.000357231 -0.000130147 0.006876366 0.008507560 0.000957208 0.003773485 -0.011248548 0.016572743 -0.008124072 0.005085622 -0.012763798 0.000522744 0.008703063 0.002124426 0.000957560 -0.002895640 0.002060343 -0.001582838 -0.009123712 -0.004947445 -0.011889631 -0.000808402 0.002044170 -0.000412737 0.000906763 -0.000711696 0.000804463 0.005268557 0.001992164 -0.002837586 0.004159430 -0.002217198 0.001007608 0.004017383 -0.002176589 0.003503560 -0.003461830 0.000330167 -0.000644422 0.005520802 -0.009942111 0.008362950 -0.011066324 0.003501604 -0.004828112 -0.002123496 0.005328426 0.000157414 -0.004568829 -0.001304186 -0.008236767 0.015850480 0.001459989 0.000889328 0.000701289 -0.000852248 0.000522750 -0.000104951 0.000713056 -0.001005220 0.000474598 -0.000087595 0.001097849 0.000082566 0.002528478 0.001769204 0.000134375 0.000880175 -0.000609922 -0.000207936 -0.000269261 0.000320599 -0.000317614 -0.000464503 0.000527161 0.000961883 0.000442450 0.000147505 -0.000335985 -0.000233849 -0.001145078 -0.000861851 0.000189606 -0.000249886 0.000508264 0.016572743 0.005486868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.65336039637 -2061.65336173469 -0.000001338320 -2061.65336173402 0.000000000669 -2061.65336175257 -0.000000018551 -2061.65336175358 -0.000000001007 -2061.65336175387 -0.000000000294 -2061.65336175408 -0.000000000208 -2061.65336175407 0.000000000012 -2061.65336175398 0.000000000092 -2061.65336175 9 2.055477151333e+03 -9.598365954910e+03 3.115283615717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT97239.300S Tue Aug 24 13:08:19 2021 4.21127438e-01 3.50750174e-01 8.60187825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6533618 3.687E-9 7.255E-6 -3.1803399,-1.3249365,4.5052764,-1.2847173,1.7482402,2.0166001 C01 [X(C13H11Cl2F4N3O1)] 0.3567952 -0.3588469 -0.8855638 0.000000608 -0.000001774 -0.000010505 -0.000004511 0.000006897 0.000003856 -0.000006750 0.000009891 -0.000000648 0.000004356 -0.000000222 0.000004443 -0.000001140 -0.000000179 -0.000001884 0.000001990 -0.000003230 0.000000753 0.000015947 0.000006498 -0.000003987 -0.000011182 0.000022631 0.000001343 -0.000002644 -0.000014405 0.000002397 -0.000004849 0.000001040 0.000010146 0.000008259 -0.000005647 0.000007005 0.000003815 0.000004443 0.000016488 -0.000021755 -0.000001970 -0.000003259 -0.000000290 0.000000197 -0.000015416 0.000011157 -0.000011891 0.000006301 0.000002421 -0.000004869 0.000007521 -0.000004873 -0.000021163 -0.000003719 -0.000010479 0.000014144 -0.000005968 -0.000002065 0.000002979 0.000005687 0.000013655 -0.000013843 -0.000016774 0.000001151 0.000000031 0.000000576 -0.000000812 0.000011276 0.000011166 0.000005546 0.000007721 -0.000002581 -0.000001227 0.000000614 -0.000003810 -0.000000422 -0.000000930 -0.000005142 -0.000002476 -0.000003261 -0.000007027 0.000001604 -0.000000991 0.000001751 0.000003665 -0.000000728 0.000000288 0.000000311 -0.000001035 0.000001588 0.000001720 -0.000002225 0.000000671 0.000001036 -0.000000074 0.000000170 -0.000004740 0.000000608 0.000001276 0.000003820 -0.000000880 -0.000004731 -0.000000846 0.000000346 0.000002025 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization tetraconazole CONF4 gas EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF4 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/tetraconazole/gas/CONF4/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7667 1.754 1.376 1.3805 1.3573 1.3577 1.453 1.3338 1.3595 1.4536 1.3515 1.3243 1.3205 1.3604 1.5497 1.5318 1.5174 1.0912 1.0901 1.092 1.0865 1.0915 1.4004 1.3991 1.3916 1.3894 1.0818 1.5401 1.3892 1.081 1.39 1.0817 1.0792 1.0925 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.7976 121.4111 109.3527 129.0056 102.5353 102.7689 110.471 110.501 105.8237 114.2559 107.0338 108.3249 113.3263 107.2948 108.0793 109.1177 110.6806 108.1673 111.0445 105.3601 109.7689 112.5714 110.2212 107.7091 121.5347 121.7992 116.584 120.6123 116.7839 122.6006 122.3281 119.4667 118.205 104.6204 112.4411 108.0009 112.7171 107.5447 111.1452 118.5671 120.5564 120.8765 118.9561 120.7252 120.3187 110.4235 122.8369 126.7396 119.1642 119.8748 120.9609 108.5627 109.6369 109.4808 109.405 109.477 110.2516 114.9136 121.6893 123.3958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -92.3103 145.5362 29.8185 -62.0985 55.8692 176.6879 175.6468 0.6938 -74.9305 164.5511 48.1173 98.9379 -21.5805 -138.0143 -0.8274 179.1024 -175.2829 4.6469 -0.3623 179.2459 0.5602 -179.3662 -0.1128 -179.7135 73.5038 -167.0164 -48.0978 -53.9223 65.5576 -175.5238 -170.9779 -51.4981 67.4206 -177.1499 -59.2913 60.9847 -51.8231 66.0354 -173.6885 68.0923 -174.0492 -53.7731 -81.0994 95.4919 153.5897 -29.819 34.4001 -149.0085 -1.8898 177.4373 -178.6505 0.6766 -177.1636 2.9629 -0.4121 179.7143 178.8794 -1.048 -0.4718 179.6007 -0.045 179.9541 179.8301 -0.1708 -64.5697 176.4804 56.0316 -176.9705 64.0796 -56.3692 59.2123 -59.7376 179.8136 -179.913 -0.0224 0.0143 179.9048 -179.8381 0.2721 0.1628 -179.7269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00260 0.00303 0.00368 0.00446 0.00582 0.00826 0.00864 0.01391 0.01697 0.01738 0.01990 0.02264 0.02306 0.02421 0.02653 0.02983 0.03165 0.03701 0.04142 0.04519 0.04640 0.04816 0.05279 0.05517 0.05821 0.06027 0.06629 0.07243 0.07419 0.08371 0.09553 0.10133 0.10445 0.10878 0.11394 0.11636 0.11810 0.12163 0.12444 0.13560 0.14957 0.15265 0.16150 0.16680 0.17436 0.18250 0.18436 0.19286 0.19608 0.20766 0.21105 0.21437 0.21897 0.22331 0.23436 0.23570 0.24675 0.24911 0.25452 0.25864 0.25950 0.27210 0.27698 0.28705 0.29626 0.31800 0.32724 0.33209 0.33596 0.33648 0.33802 0.34070 0.34379 0.34749 0.35040 0.35261 0.35489 0.36269 0.36502 0.36806 0.37029 0.37423 0.38942 0.39816 0.41150 0.42216 0.44698 0.44712 0.46500 0.46654 0.49541 0.50929 0.51206 0.53388 0.59924 Angle between quadratic step and forces= 76.49 degrees. 1 2 0.00038469 0.00000010 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.33857 3.31449 2.60029 2.60883 2.56490 2.56563 2.74570 2.52061 2.56903 2.74691 2.55387 2.50260 2.49538 2.57081 2.92842 2.89474 2.86741 2.06200 2.05994 2.06367 2.05317 2.06270 2.64645 2.64391 2.62974 2.62550 2.04439 2.91043 2.62519 2.04274 2.62680 2.04418 2.03948 2.06459 2.03953 2.05596 2.11902 1.90856 2.25157 1.78958 1.79366 1.92808 1.92861 1.84697 1.99414 1.86809 1.89063 1.97792 1.87265 1.88634 1.90446 1.93174 1.88788 1.93809 1.83888 1.91583 1.96474 1.92372 1.87988 2.12118 2.12580 2.03477 2.10508 2.03826 2.13978 2.13503 2.08509 2.06307 1.82597 1.96247 1.88497 1.96729 1.87701 1.93985 2.06939 2.10411 2.10969 2.07618 2.10705 2.09996 1.92725 2.14391 2.21202 2.07981 2.09221 2.11117 1.89478 1.91352 1.91080 1.90948 1.91073 1.92425 2.00562 2.12388 2.15366 -1.61112 2.54009 0.52043 -1.08382 0.97510 3.08378 3.06561 0.01211 -1.30778 2.87196 0.83981 1.72679 -0.37665 -2.40880 -0.01444 3.12593 -3.05926 0.08110 -0.00632 3.12843 0.00978 -3.13053 -0.00197 -3.13659 1.28288 -2.91499 -0.83946 -0.94112 1.14420 -3.06347 -2.98413 -0.89881 1.17671 -3.09185 -1.03483 1.06438 -0.90448 1.15254 -3.03144 1.18843 -3.03773 -0.93852 -1.41545 1.66665 2.68065 -0.52044 0.60039 -2.60069 -0.03298 3.09686 -3.11804 0.01181 -3.09209 0.05171 -0.00719 3.13661 3.12204 -0.01829 -0.00824 3.13462 -0.00078 3.14079 3.13863 -0.00298 -1.12695 3.08016 0.97794 -3.08872 1.11840 -0.98383 1.03345 -1.04262 3.13834 -3.14007 -0.00039 0.00025 3.13993 -3.13877 0.00475 0.00284 -3.13683 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00007 -0.00001 0.00000 0.00003 -0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00004 -0.00007 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00024 0.00022 0.00025 0.00010 0.00013 0.00010 0.00006 -0.00013 0.00048 0.00052 0.00058 0.00071 0.00074 0.00081 0.00013 0.00006 -0.00007 -0.00015 0.00009 0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00013 0.00010 0.00002 0.00013 0.00010 0.00001 0.00017 0.00014 0.00005 0.00010 0.00010 0.00013 0.00009 0.00008 0.00011 0.00010 0.00009 0.00012 -0.00011 -0.00011 -0.00012 -0.00012 -0.00015 -0.00016 0.00005 0.00002 0.00006 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00010 0.00010 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00007 -0.00001 0.00000 0.00003 -0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00004 -0.00007 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00024 0.00022 0.00025 0.00010 0.00013 0.00010 0.00006 -0.00013 0.00048 0.00052 0.00058 0.00071 0.00074 0.00081 0.00013 0.00006 -0.00007 -0.00015 0.00009 0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00013 0.00010 0.00002 0.00013 0.00010 0.00001 0.00017 0.00014 0.00005 0.00010 0.00010 0.00013 0.00009 0.00008 0.00011 0.00010 0.00009 0.00012 -0.00011 -0.00011 -0.00012 -0.00012 -0.00015 -0.00016 0.00005 0.00002 0.00006 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00010 0.00010 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 3.33863 3.31453 2.60025 2.60883 2.56489 2.56562 2.74574 2.52058 2.56905 2.74690 2.55384 2.50259 2.49541 2.57081 2.92840 2.89471 2.86741 2.06200 2.05996 2.06369 2.05317 2.06271 2.64643 2.64394 2.62978 2.62551 2.04439 2.91048 2.62520 2.04273 2.62682 2.04418 2.03948 2.06461 2.03954 2.05603 2.11901 1.90856 2.25160 1.78957 1.79364 1.92811 1.92857 1.84695 1.99415 1.86812 1.89061 1.97793 1.87263 1.88640 1.90444 1.93178 1.88780 1.93813 1.83885 1.91579 1.96476 1.92374 1.87989 2.12120 2.12577 2.03478 2.10508 2.03825 2.13980 2.13502 2.08509 2.06308 1.82597 1.96249 1.88498 1.96731 1.87699 1.93982 2.06937 2.10410 2.10971 2.07618 2.10704 2.09996 1.92726 2.14395 2.21197 2.07982 2.09220 2.11117 1.89478 1.91353 1.91081 1.90948 1.91074 1.92423 2.00563 2.12388 2.15366 -1.61088 2.54031 0.52068 -1.08372 0.97523 3.08389 3.06567 0.01198 -1.30730 2.87247 0.84039 1.72750 -0.37591 -2.40799 -0.01431 3.12598 -3.05934 0.08096 -0.00623 3.12849 0.00970 -3.13052 -0.00198 -3.13658 1.28301 -2.91489 -0.83945 -0.94099 1.14429 -3.06345 -2.98396 -0.89867 1.17677 -3.09175 -1.03473 1.06451 -0.90440 1.15262 -3.03133 1.18853 -3.03764 -0.93840 -1.41556 1.66654 2.68052 -0.52056 0.60024 -2.60084 -0.03293 3.09689 -3.11798 0.01183 -3.09212 0.05168 -0.00723 3.13657 3.12201 -0.01831 -0.00823 3.13464 -0.00077 3.14082 3.13865 -0.00295 -1.12685 3.08026 0.97804 -3.08861 1.11850 -0.98372 1.03356 -1.04251 3.13845 -3.14008 -0.00042 0.00023 3.13990 -3.13876 0.00476 0.00283 -3.13682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001877 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.050150e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.9948951819 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 -0.0430690749 0.000000 5.398164 0.000000 6.252855 8.856520 0.000000 4.369748 7.613187 2.181347 0.000000 7.083599 7.988602 2.788124 3.542225 0.000000 5.466655 6.569472 3.540744 2.773861 2.204257 0.000000 4.903014 6.694008 2.252515 2.259928 2.773336 2.773877 0.000000 4.486467 6.520935 5.923501 5.489143 7.135445 6.766201 4.419083 0.000000 5.689844 7.187550 5.810998 5.876803 6.968597 7.015528 4.433374 1.359472 0.000000 5.954796 6.340900 7.762898 7.440826 8.517591 8.214656 6.018991 2.194455 2.263278 0.000000 3.102370 6.081070 3.990837 3.055563 5.187355 4.490743 2.460906 2.509635 3.196447 4.448080 0.000000 3.532605 6.740359 5.077000 4.353900 6.592893 6.037496 3.823081 1.453602 2.453761 3.609822 1.549651 0.000000 4.538193 6.875948 2.859105 2.812789 4.160030 4.119462 1.452964 3.135924 3.169544 4.939592 1.531828 2.531463 0.000000 2.757220 4.564669 4.928706 3.779113 5.361101 4.309660 2.932512 2.936855 3.719240 4.277231 1.517368 2.520090 2.560986 0.000000 1.766697 4.005956 5.911029 4.341680 6.244574 4.762987 4.062941 3.811612 4.841405 4.963998 2.546849 3.285392 3.827611 1.400442 0.000000 4.030343 4.013828 5.325062 4.588861 5.203683 4.435604 3.098171 3.285380 3.681992 4.014961 2.548963 3.417056 2.966433 1.399095 2.381671 0.000000 5.226672 7.571477 1.376013 1.380535 2.370490 2.367429 1.333847 5.452041 5.543959 7.226223 3.234678 4.595382 2.387018 3.865381 4.748951 4.272277 0.000000 2.696947 2.716791 7.011231 5.460080 6.886805 5.277910 5.026722 4.753148 5.722557 5.394302 3.839578 4.516264 4.978739 2.449038 1.391598 2.777470 5.759212 0.000000 4.535491 2.727161 6.516245 5.660936 5.944925 4.981480 4.270681 4.329029 4.759333 4.513987 3.836531 4.608754 4.337773 2.442700 2.769910 1.389357 5.366209 2.418453 0.000000 4.712403 5.976044 7.137110 6.533899 8.073298 7.531380 5.425171 1.351452 2.211845 1.320499 3.479337 2.532242 4.293496 3.371518 3.922257 3.510834 6.526586 4.531863 4.167519 0.000000 3.994705 1.753954 7.259838 6.021985 6.738667 5.366175 5.095392 4.954794 5.671589 5.179232 4.327231 5.047805 5.166692 2.810726 2.390659 2.394270 6.009723 1.389190 1.390042 4.626865 0.000000 6.033112 7.639638 2.361196 2.357917 1.357286 1.357673 2.373450 6.732029 6.805793 8.326029 4.492164 5.961609 3.740479 4.729173 5.439107 4.902786 1.540132 6.184844 5.712427 7.685975 6.293788 0.000000 6.394833 7.041802 6.991414 7.031490 7.847578 7.876113 5.435204 2.093681 1.324320 1.360415 4.238657 3.491425 4.314452 4.382712 5.378486 4.049149 6.642208 5.999352 4.816487 2.094883 5.739911 7.786990 0.000000 2.650440 6.519881 3.824505 2.427220 5.242955 4.309984 2.739302 3.394326 4.172322 5.412012 1.091161 2.124665 2.125182 2.129355 2.679630 3.368461 3.059573 4.050476 4.539470 4.331590 4.795534 4.309946 5.261496 0.000000 2.917027 6.649308 5.848947 4.786899 7.343573 6.509925 4.612120 2.059938 3.307328 3.921241 2.167064 1.090075 3.459214 2.795288 3.076506 3.881310 5.271726 4.268190 4.883537 2.657276 5.029756 6.577981 4.137189 2.382256 0.000000 4.289912 7.813981 4.866768 4.427557 6.777119 6.454426 4.081660 2.071419 2.659089 4.212850 2.188444 1.092049 2.692760 3.470436 4.274193 4.334457 4.678552 5.559001 5.601060 3.284414 6.106446 6.160749 3.850963 2.511555 1.767246 0.000000 5.243125 6.865860 3.517839 3.839874 4.485575 4.737630 2.031720 2.869135 2.498599 4.337694 2.191942 2.798361 1.086493 2.899862 4.283952 2.853242 3.179796 5.283922 4.185174 3.964258 5.225912 4.367589 3.532301 3.053399 3.833170 2.991637 0.000000 5.037909 7.925389 2.473049 2.809169 4.471893 4.658387 2.091738 3.557659 3.500877 5.511566 2.166518 2.778856 1.091531 3.491859 4.646875 4.039509 2.513625 5.894369 5.417707 4.850276 6.198827 4.017511 4.771585 2.416991 3.699389 2.495149 1.758806 0.000000 4.902917 4.853486 4.960074 4.689555 4.835920 4.551759 2.786054 3.236461 3.216582 3.907064 2.753479 3.549844 2.620311 2.148717 3.370183 1.081843 4.092526 3.859126 2.126377 3.655829 3.366161 4.771831 3.602921 3.702217 4.262595 4.293437 2.168166 3.671776 0.000000 2.812621 2.863057 7.833322 6.109760 7.713072 5.931723 5.958461 5.596928 6.660484 6.190221 4.699130 5.283466 5.927950 3.423666 2.152802 3.858422 6.564734 1.080972 3.400572 5.281039 2.153982 6.922167 6.912414 4.742731 4.854449 6.302998 6.305465 6.784488 4.940098 0.000000 5.617054 2.870451 7.042327 6.433667 6.174384 5.463569 4.806244 4.953085 5.147004 4.779678 4.701245 5.429167 4.961551 3.420291 3.851639 2.153185 5.952186 3.397417 1.081735 4.720468 2.149532 6.166626 5.010121 5.479271 5.798126 6.375316 4.621520 6.046153 2.453462 4.293600 0.000000 4.195288 5.607834 7.655933 6.757638 8.555387 7.745069 5.907510 2.138453 3.239143 2.147898 3.759064 2.861429 4.860164 3.442007 3.587308 3.778184 6.929465 4.067365 4.231734 1.079244 4.355836 8.039619 3.152987 4.436208 2.565642 3.716753 4.715881 5.441776 4.198726 4.645640 4.900336 0.000000 6.547916 8.517580 2.599315 2.595871 2.006221 2.006506 3.302417 7.576056 7.688638 9.281955 5.249581 6.677546 4.549840 5.600884 6.193413 5.912907 2.174975 6.970199 6.719631 8.578467 7.198194 1.092537 8.735211 4.884926 7.233790 6.777272 5.267659 4.634074 5.827513 7.616049 7.212447 8.894931 0.000000 7.430393 7.677163 7.459036 7.752963 8.192628 8.456967 5.989953 3.133978 2.102456 2.152181 5.128588 4.477879 4.961636 5.273555 6.334720 4.757021 7.213272 6.889160 5.442426 3.136446 6.480767 8.296594 1.079274 6.170294 5.186669 4.725344 4.039406 5.372397 4.141861 7.829083 5.445597 4.165569 9.262177 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375017 0.1626521 0.1283901 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65336175405 -2061.65336175387 0.000000000185 -2061.65336175 2 2.055477151163e+03 -9.598365953839e+03 3.115283614815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 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 79.20% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.06D+02 5.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 5.59D+01 1.63D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 5.62D-01 6.73D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 4.05D-03 7.20D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 1.03D-05 3.02D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.94D-08 1.19D-05. 55 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.63D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.65D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 668 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.023 26.861 198.203 14.252 -2.823 195.458 280.308 56.009 279.338 20.928 -9.585 331.677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75747.900S Tue Aug 24 14:01:51 2021 4.21127549e-01 3.50750338e-01 8.60187785e-01 1.95023133e+02 2.68606512e+01 1.98203335e+02 1.42516099e+01 -2.82266413e+00 1.95458428e+02 -2.4264 0.0016 0.0020 0.0024 0.3791 3.2235 11.6638 20.6290 25.2256 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 11.6409 20.6279 25.2239 27.9612 40.9228 59.6949 72.7500 84.9219 105.3350 129.6103 152.2299 168.1553 171.6401 191.1492 217.4157 219.0738 254.3937 327.0059 348.9109 354.1831 366.1348 387.7959 399.6764 418.6969 430.7339 459.4934 523.0720 533.0631 554.8381 580.1791 583.9111 608.9140 640.6529 661.0597 688.3976 694.6321 722.3917 731.1919 769.3113 813.9289 821.7383 848.9209 859.6235 882.2159 903.2642 914.0914 966.9148 973.3739 987.0353 1020.2633 1028.1358 1035.6116 1042.9413 1063.1661 1095.6092 1106.8144 1109.4074 1124.9800 1145.5204 1164.3300 1176.2852 1201.3702 1228.9136 1245.4385 1277.5071 1294.5869 1300.5521 1308.1346 1321.6928 1337.6692 1352.0367 1362.8377 1375.3589 1394.9573 1407.2961 1416.2294 1420.6418 1437.7518 1466.4638 1491.4785 1505.8018 1524.5600 1538.5614 1595.9729 1628.9434 3065.6380 3079.8046 3086.6123 3097.6409 3122.0335 3155.1854 3196.3649 3211.5441 3214.9617 3245.0658 3249.0054 16.0061 12.8284 7.7734 10.7834 8.1937 7.1126 9.5805 7.5903 7.8593 11.1594 10.6424 5.9309 6.4518 8.8078 15.8743 14.3213 3.8285 5.9162 8.0014 10.1642 3.9296 3.6596 6.8199 4.5757 5.5163 3.5752 12.9266 5.7297 4.5466 7.9125 6.8077 5.2677 4.9014 4.0725 4.2973 4.9956 4.3276 6.3997 3.2744 4.1076 2.2780 2.6595 1.5033 1.4187 1.4005 2.1262 1.4442 6.2016 2.7722 3.7643 7.4790 3.7933 5.3575 3.4906 3.4827 4.5854 7.0791 2.9817 3.3146 1.9578 1.6540 1.6638 1.6173 2.4360 1.9773 1.7493 1.4521 3.0241 1.9656 2.0669 2.0481 1.1668 2.5632 1.7250 1.6962 2.0418 1.9702 1.4910 3.6351 1.1287 2.2874 1.1213 3.6957 6.5784 6.1744 1.0622 1.0681 1.0816 1.0887 1.1044 1.1014 1.0882 1.0950 1.0931 1.0958 1.1015 0.0013 0.0032 0.0029 0.0050 0.0081 0.0149 0.0299 0.0323 0.0514 0.1105 0.1453 0.0988 0.1120 0.1896 0.4421 0.4050 0.1460 0.3727 0.5739 0.7512 0.3104 0.3243 0.6419 0.4726 0.6030 0.4447 2.0838 0.9593 0.8247 1.5692 1.3676 1.1508 1.1853 1.0486 1.1998 1.4202 1.3306 2.0159 1.1418 1.6033 0.9063 1.1293 0.6545 0.6506 0.6732 1.0467 0.7955 3.4619 1.5912 2.3087 4.6579 2.3970 3.4335 2.3247 2.4631 3.3096 5.1334 2.2233 2.5626 1.5638 1.3484 1.4148 1.4391 2.2262 1.9013 1.7273 1.4471 3.0490 2.0230 2.1791 2.2059 1.2768 2.8567 1.9777 1.9793 2.4129 2.3427 1.8160 4.6059 1.4793 3.0558 1.5355 5.1544 9.8723 9.6529 5.8816 5.9693 6.0711 6.1547 6.3426 6.4603 6.5504 6.6542 6.6566 6.7987 6.8508 0.0393 0.0320 0.8964 0.6887 0.1084 2.2092 2.1726 0.0220 0.0541 0.6465 0.7549 2.2593 0.9313 1.4301 0.6999 3.1579 2.1053 0.5048 7.8647 5.6604 11.1771 3.7635 2.8751 4.5116 3.4876 12.7220 5.0760 1.4726 3.5589 7.6399 3.6467 4.3997 5.4064 13.8273 11.2578 17.6863 4.0264 62.2177 23.4968 37.0072 30.9872 0.8836 17.5296 12.9948 6.9325 5.6558 0.4295 9.8769 5.3639 1.8262 121.4569 162.6253 100.4636 31.4383 63.1547 202.8644 288.1525 34.8143 62.6632 35.5281 2.3446 6.7466 13.5623 7.6462 4.1377 0.6632 7.9545 38.9045 68.4954 280.7797 2.8875 8.3807 21.0207 10.3593 8.1217 28.4388 2.9641 11.2761 18.1492 11.6412 71.7579 21.3506 58.0837 15.4251 44.3873 14.3016 9.4733 4.5245 18.8945 3.8566 2.7129 1.5156 0.3794 0.9976 2.0706 1.5808 0.02 -0.12 -0.05 -0.11 0.04 -0.08 0.04 0.13 -0.36 0.25 0.38 0.02 -0.11 -0.25 0.05 0.13 0.01 0.47 0.00 -0.06 0.03 0.00 -0.03 0.05 0.01 -0.01 0.06 -0.01 0.05 0.07 -0.01 -0.06 -0.02 0.01 -0.07 0.03 -0.02 -0.05 -0.03 -0.03 -0.04 -0.04 -0.02 -0.06 -0.05 -0.06 -0.00 -0.04 0.09 0.11 -0.05 -0.05 -0.04 -0.07 -0.09 0.02 -0.05 -0.01 0.01 0.06 -0.08 0.01 -0.07 0.07 0.02 0.13 -0.00 0.04 0.08 0.01 -0.09 -0.04 0.01 -0.09 0.02 0.02 -0.09 0.05 -0.02 -0.08 -0.04 -0.04 -0.03 -0.04 -0.07 0.01 -0.03 -0.04 -0.05 -0.08 -0.11 0.06 -0.05 -0.01 -0.00 0.05 0.15 0.18 0.06 -0.00 0.06 0.09 0.10 -0.04 0.00 0.28 -0.15 -0.04 0.00 -0.10 -0.07 -0.08 0.05 -0.00 -0.26 -0.20 -0.00 -0.32 -0.02 0.10 -0.08 0.06 -0.00 -0.02 0.09 0.00 0.02 0.16 0.06 0.03 0.15 -0.06 -0.04 0.08 0.03 -0.06 0.06 0.03 -0.03 0.08 0.04 -0.01 0.06 0.02 0.08 -0.02 0.00 -0.03 0.08 0.02 -0.09 -0.02 -0.01 0.16 -0.08 -0.01 0.05 0.03 0.00 -0.01 0.09 -0.07 0.16 -0.06 -0.01 -0.23 -0.11 0.02 0.05 0.19 0.02 -0.05 0.08 0.03 -0.09 0.03 -0.00 -0.07 0.05 0.07 -0.02 0.12 0.05 -0.00 0.04 0.05 -0.10 0.14 0.03 0.24 -0.14 -0.03 0.04 0.04 0.00 -0.03 0.04 -0.13 -0.22 -0.17 -0.01 0.08 0.25 0.05 0.02 -0.08 0.02 -0.06 -0.10 0.08 -0.09 0.08 0.01 -0.01 -0.01 -0.01 0.06 0.12 -0.01 0.13 0.02 -0.04 -0.04 -0.05 -0.00 0.03 0.04 -0.03 0.12 0.19 0.10 0.14 0.20 -0.16 -0.06 -0.06 -0.01 -0.05 -0.06 0.00 -0.08 -0.06 -0.03 -0.06 -0.07 0.01 -0.03 -0.08 0.02 -0.09 -0.07 0.01 -0.02 0.02 -0.01 -0.03 -0.08 0.05 -0.09 -0.09 0.04 0.05 0.05 -0.19 -0.06 -0.09 0.05 0.06 0.08 -0.02 0.18 0.28 0.01 -0.04 -0.06 -0.02 -0.12 -0.10 -0.05 -0.05 -0.10 0.10 -0.08 -0.09 -0.04 -0.10 -0.03 -0.05 -0.12 -0.07 -0.00 0.00 -0.09 0.06 -0.12 -0.09 0.04 -0.01 -0.06 -0.31 0.07 0.13 -0.01 0.26 0.41 0.08 0.34 -0.17 -0.05 -0.10 0.08 0.03 -0.03 -0.01 0.14 -0.12 -0.02 0.06 0.10 0.00 0.14 -0.02 -0.00 0.04 0.01 0.00 0.00 -0.04 0.02 -0.07 -0.04 -0.07 -0.13 -0.06 0.00 -0.04 -0.02 0.05 -0.06 -0.03 0.04 -0.07 -0.01 0.02 -0.06 -0.01 0.04 -0.04 0.13 -0.05 -0.03 -0.17 0.14 -0.02 -0.04 -0.01 0.07 0.12 -0.05 -0.01 -0.20 0.15 -0.00 -0.05 0.06 -0.02 -0.05 0.06 0.00 -0.00 -0.01 0.11 -0.06 -0.07 -0.10 -0.02 0.07 -0.05 -0.02 0.04 -0.07 -0.04 0.05 -0.08 0.01 -0.03 -0.09 -0.02 0.04 -0.08 -0.30 0.22 -0.02 0.23 -0.12 -0.01 -0.33 0.23 0.01 -0.06 0.12 0.03 -0.05 -0.02 0.19 -0.06 -0.13 -0.14 -0.04 0.07 -0.05 0.09 -0.13 0.01 -0.04 -0.01 0.03 -0.04 -0.03 0.00 0.14 -0.02 0.07 0.10 -0.05 0.01 0.01 -0.09 -0.04 0.01 0.07 0.01 -0.02 -0.07 -0.09 -0.14 0.30 0.26 -0.01 -0.01 -0.09 0.07 0.03 -0.05 -0.01 -0.06 -0.12 -0.05 0.01 -0.07 -0.04 0.02 -0.05 -0.07 -0.01 -0.06 -0.00 -0.04 0.01 -0.00 -0.02 -0.02 -0.04 -0.05 -0.04 -0.06 0.29 0.22 0.01 -0.06 -0.02 0.07 -0.02 0.05 -0.10 0.07 0.06 0.01 -0.03 -0.11 0.11 0.06 -0.02 0.12 -0.00 -0.09 -0.00 -0.12 -0.15 -0.01 -0.03 -0.16 -0.09 -0.02 -0.08 0.02 -0.02 -0.01 -0.03 -0.08 -0.04 -0.06 0.44 0.34 0.04 0.02 0.11 -0.15 0.02 0.03 0.02 0.05 -0.05 -0.07 0.01 0.04 0.06 -0.02 -0.00 -0.10 0.09 -0.02 0.23 -0.09 0.16 -0.18 0.05 -0.05 0.06 0.06 -0.11 -0.01 -0.04 0.03 -0.09 0.17 0.14 -0.03 -0.06 0.05 0.04 -0.03 -0.08 0.03 -0.06 -0.02 0.00 0.02 -0.10 0.06 -0.04 -0.07 0.02 0.00 -0.04 0.09 -0.10 -0.06 0.00 0.03 -0.02 -0.01 0.02 -0.01 0.06 -0.10 -0.03 0.03 -0.17 -0.02 0.00 -0.03 -0.01 -0.04 -0.05 0.10 -0.10 0.16 0.15 0.08 -0.03 -0.10 0.07 -0.10 -0.01 0.02 -0.06 -0.01 -0.03 -0.01 -0.10 -0.03 0.06 -0.12 0.13 -0.16 -0.09 -0.04 0.07 0.01 0.08 -0.14 -0.03 0.09 -0.35 -0.11 -0.16 -0.15 0.27 -0.16 0.30 0.23 0.06 0.07 -0.05 -0.01 0.02 0.02 -0.03 -0.02 0.20 -0.14 -0.17 -0.02 -0.27 -0.03 -0.11 0.28 -0.11 0.25 0.04 0.01 -0.06 -0.02 0.00 -0.00 -0.11 0.18 0.08 -0.05 -0.07 0.03 0.04 0.02 -0.08 0.04 0.01 -0.05 0.02 0.01 -0.09 0.04 0.01 -0.06 0.04 0.04 -0.05 0.05 -0.02 -0.06 -0.02 -0.04 0.02 0.03 0.04 -0.02 0.04 -0.02 -0.04 0.02 -0.15 -0.03 0.02 0.01 -0.02 0.06 0.03 -0.03 -0.13 0.13 0.10 0.05 0.03 -0.09 0.08 0.01 -0.02 0.03 0.02 -0.08 0.01 -0.02 -0.11 0.01 0.04 -0.12 0.06 -0.04 -0.08 0.02 0.06 -0.00 0.04 -0.05 -0.04 0.10 -0.31 -0.09 0.22 0.23 -0.22 -0.21 0.24 0.16 0.04 -0.05 0.00 -0.12 0.06 0.03 0.08 0.02 0.09 -0.03 0.02 0.00 -0.15 0.03 -0.05 -0.08 0.07 0.04 0.07 0.13 -0.02 -0.03 -0.09 -0.08 0.04 -0.16 -0.09 -0.07 0.25 0.02 0.02 -0.04 0.00 -0.08 -0.11 -0.03 0.01 0.06 0.04 0.11 -0.10 -0.01 0.06 -0.06 -0.00 0.22 -0.19 -0.02 0.03 0.06 0.02 0.02 -0.03 0.01 0.20 -0.18 -0.01 -0.10 0.16 -0.00 0.06 -0.07 0.01 -0.05 0.04 -0.02 0.02 0.04 -0.04 0.01 0.01 0.03 -0.14 -0.17 -0.09 -0.14 -0.09 0.06 0.00 0.09 0.06 -0.03 0.07 0.09 0.30 -0.25 -0.03 -0.06 0.03 0.02 0.26 -0.23 -0.02 -0.17 0.27 0.03 -0.01 0.00 -0.10 0.07 0.04 -0.04 0.01 -0.02 0.05 0.01 0.06 -0.02 0.05 -0.07 -0.09 0.23 -0.06 0.07 0.07 -0.01 -0.01 0.05 -0.08 -0.09 -0.01 -0.12 0.16 -0.11 -0.04 -0.15 -0.19 0.13 -0.07 -0.19 0.11 -0.03 -0.03 0.04 0.05 -0.11 0.05 -0.11 0.06 -0.04 0.11 0.02 0.00 0.06 0.03 -0.01 0.04 0.04 0.02 0.05 0.07 -0.08 0.04 0.03 -0.00 0.02 0.05 0.03 0.03 -0.12 -0.04 -0.12 0.04 0.02 0.02 0.05 -0.07 -0.02 -0.23 0.21 0.00 -0.11 0.11 0.12 -0.12 0.09 -0.10 -0.16 0.10 -0.16 0.14 -0.01 0.09 0.09 -0.09 0.15 0.05 0.03 0.07 0.02 -0.01 0.01 0.06 0.04 0.03 -0.07 -0.15 -0.18 0.05 -0.11 -0.02 -0.29 0.35 0.08 -0.02 0.06 -0.12 -0.03 -0.16 0.11 0.27 -0.04 0.15 0.24 -0.01 0.13 -0.16 0.09 -0.06 -0.15 0.11 -0.04 0.19 0.08 0.14 0.01 -0.02 0.00 -0.01 0.01 0.02 -0.00 -0.03 0.01 -0.00 -0.05 -0.08 0.02 -0.05 -0.02 0.09 0.02 0.06 -0.06 0.01 -0.14 -0.04 0.02 -0.11 -0.19 0.04 -0.12 0.19 0.03 0.13 -0.05 0.01 -0.05 -0.24 0.03 -0.06 0.01 -0.05 -0.00 -0.13 -0.01 -0.03 -0.00 -0.00 -0.03 -0.01 0.01 0.03 -0.05 -0.13 -0.08 0.02 -0.07 -0.03 0.02 -0.06 -0.00 0.18 0.01 0.01 -0.00 0.04 0.16 -0.25 0.06 -0.14 0.01 0.01 -0.01 -0.33 0.05 -0.05 0.03 -0.08 -0.02 0.04 -0.19 -0.17 -0.03 0.04 0.04 0.17 0.11 -0.13 -0.05 0.02 0.01 -0.21 0.03 -0.08 0.14 0.00 0.17 -0.10 0.15 0.05 -0.06 -0.04 -0.08 -0.17 -0.24 0.22 -0.02 0.11 0.12 0.02 0.03 0.08 0.05 -0.08 -0.00 -0.06 0.05 -0.04 -0.01 0.03 0.07 -0.05 -0.05 -0.03 -0.03 0.04 -0.11 -0.00 0.06 -0.09 0.12 -0.10 -0.12 -0.08 -0.07 0.12 -0.00 0.04 -0.04 0.19 -0.17 -0.09 0.00 0.03 0.06 0.07 -0.05 -0.05 -0.07 -0.02 0.04 0.06 -0.08 0.01 -0.04 -0.01 -0.08 0.01 0.00 0.07 0.03 -0.00 0.10 0.02 -0.14 -0.11 -0.01 -0.05 -0.10 0.18 -0.17 -0.15 -0.04 0.10 -0.02 0.30 -0.29 -0.09 -0.02 0.07 0.08 -0.06 -0.08 0.00 0.09 -0.15 -0.03 -0.02 0.19 -0.04 -0.01 0.05 0.02 -0.00 -0.03 -0.04 -0.00 -0.03 -0.03 0.07 -0.06 0.00 0.07 -0.06 -0.00 -0.03 0.02 0.01 -0.11 -0.12 0.07 0.02 -0.13 0.13 -0.00 0.06 -0.06 -0.02 -0.01 0.01 -0.16 -0.15 0.10 -0.01 0.05 0.05 0.05 -0.01 -0.05 0.13 -0.05 -0.04 -0.05 0.07 -0.04 -0.02 -0.02 -0.03 0.21 -0.11 -0.02 -0.08 0.09 -0.02 -0.13 -0.01 -0.03 0.08 -0.02 -0.01 0.02 -0.02 -0.00 0.09 -0.01 0.04 -0.01 -0.03 0.00 -0.19 -0.32 0.02 -0.27 -0.12 0.25 0.02 0.09 0.07 0.01 0.00 0.10 -0.15 0.15 -0.03 0.28 -0.16 -0.02 -0.23 0.17 0.00 -0.24 0.02 -0.09 0.00 0.04 0.04 0.21 0.01 0.05 -0.14 0.01 0.02 -0.10 0.05 -0.00 -0.04 0.03 0.02 0.01 0.03 0.04 -0.07 0.06 0.01 -0.06 0.04 -0.01 0.00 -0.06 0.02 0.09 0.08 -0.04 -0.00 0.09 -0.08 0.02 -0.05 0.06 0.02 0.00 -0.02 0.12 0.09 -0.07 -0.00 -0.05 -0.06 0.03 -0.03 0.02 0.16 -0.15 -0.01 -0.04 0.01 0.02 0.00 0.00 0.04 0.31 -0.26 -0.03 -0.01 -0.01 0.01 0.11 0.00 0.04 0.15 -0.14 -0.01 -0.02 0.01 0.01 -0.05 0.01 -0.01 0.03 0.03 -0.02 0.15 0.21 -0.01 0.21 0.07 -0.17 -0.02 -0.11 -0.08 -0.01 -0.01 -0.12 -0.17 0.10 0.03 0.41 -0.34 -0.04 -0.15 0.11 0.02 0.19 -0.02 0.08 -0.01 -0.04 -0.03 -0.14 -0.01 -0.02 -0.08 -0.15 -0.07 -0.08 -0.03 0.17 0.11 -0.08 -0.03 -0.01 -0.03 -0.06 0.10 -0.09 -0.02 0.12 -0.08 -0.00 -0.00 0.14 0.01 -0.09 0.25 0.13 -0.05 0.12 0.05 0.01 -0.09 -0.07 -0.10 0.12 0.02 -0.07 0.15 0.07 0.03 0.14 0.14 -0.06 0.10 -0.05 -0.01 0.03 -0.08 0.03 0.01 -0.07 0.00 -0.00 -0.05 0.07 -0.01 -0.09 0.13 -0.08 -0.08 -0.06 0.12 0.05 0.09 -0.05 -0.07 0.03 -0.02 -0.02 0.01 -0.08 -0.06 -0.17 0.06 0.05 -0.06 0.13 0.07 -0.03 0.11 0.11 0.11 0.28 0.16 0.06 0.02 0.28 0.04 0.01 -0.07 0.09 -0.01 -0.08 0.19 -0.13 -0.09 -0.08 0.19 0.08 0.02 0.08 0.04 0.05 -0.23 -0.15 -0.10 -0.10 -0.03 0.06 0.01 0.17 0.11 -0.26 -0.17 -0.23 0.37 0.11 -0.18 0.36 0.13 0.15 -0.26 -0.14 -0.03 -0.04 -0.03 0.05 -0.16 -0.07 0.04 -0.09 -0.02 0.00 0.05 0.05 0.09 -0.01 -0.01 0.04 -0.08 -0.02 0.05 0.00 -0.02 0.10 0.01 -0.04 0.05 0.04 -0.05 0.06 0.07 -0.04 -0.11 -0.08 0.08 0.02 0.10 -0.07 -0.01 0.13 -0.07 0.03 -0.08 -0.02 0.01 0.12 -0.06 -0.09 -0.06 0.10 0.01 0.04 0.05 0.08 -0.01 -0.01 0.02 -0.10 -0.04 -0.03 -0.03 -0.02 0.04 0.03 -0.00 0.10 -0.03 -0.04 0.07 0.08 -0.03 -0.01 0.10 -0.09 -0.04 0.16 -0.07 0.04 -0.12 -0.05 -0.03 -0.01 0.03 -0.01 0.13 0.09 -0.14 -0.17 -0.07 0.09 0.03 0.29 -0.29 0.23 0.04 0.10 -0.19 -0.02 0.04 -0.12 -0.02 -0.13 0.15 0.07 -0.08 -0.12 0.04 0.05 -0.18 -0.08 0.04 -0.10 -0.03 -0.01 0.07 0.04 0.10 0.01 0.00 0.03 -0.08 -0.02 0.06 -0.01 -0.02 0.13 0.04 -0.07 0.07 0.07 -0.10 0.10 0.12 -0.08 -0.02 0.01 -0.02 0.04 0.16 -0.14 0.03 0.18 -0.13 0.03 -0.09 -0.04 0.05 0.18 -0.11 0.00 0.04 -0.02 0.00 0.05 0.05 0.11 -0.02 -0.01 0.01 -0.12 -0.05 -0.06 -0.02 -0.01 0.05 -0.01 -0.01 0.12 -0.04 -0.07 0.12 0.13 -0.06 0.01 0.15 -0.17 0.01 0.22 -0.13 0.03 -0.14 -0.07 -0.03 -0.01 0.02 -0.02 0.16 0.10 0.05 0.06 -0.06 -0.04 -0.05 -0.00 -0.07 0.02 -0.04 -0.06 0.00 -0.03 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.06 0.02 0.11 -0.05 -0.09 0.03 -0.00 -0.10 0.01 0.01 0.08 -0.02 -0.05 0.12 0.05 0.02 -0.01 0.07 0.04 0.28 -0.02 -0.01 -0.01 -0.02 -0.02 -0.03 -0.01 -0.00 -0.01 -0.05 0.01 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.11 -0.05 0.01 -0.02 -0.03 -0.02 -0.02 0.02 0.00 -0.04 0.03 0.01 -0.13 -0.11 0.16 -0.01 0.16 -0.00 0.08 0.02 -0.08 0.15 0.35 0.39 0.15 -0.18 0.53 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.18 -0.09 0.03 -0.03 0.07 0.04 -0.13 0.08 0.04 -0.02 0.01 0.00 0.02 -0.06 -0.02 -0.07 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.02 0.02 -0.00 -0.02 -0.00 -0.01 -0.00 0.01 -0.02 0.19 0.05 -0.05 0.13 -0.02 -0.01 -0.06 -0.03 0.07 -0.02 -0.02 -0.04 -0.06 -0.01 0.08 0.05 0.04 0.26 -0.17 -0.02 0.16 -0.10 -0.01 0.19 -0.16 -0.01 -0.02 -0.01 0.00 -0.02 0.01 0.01 -0.18 0.12 0.03 -0.01 0.11 0.04 -0.20 0.12 0.03 -0.01 -0.01 0.02 -0.04 -0.04 -0.06 0.05 0.09 0.03 -0.11 -0.19 -0.11 -0.03 -0.13 0.20 0.10 0.12 0.06 0.11 -0.02 0.09 0.31 -0.26 -0.03 -0.01 0.03 0.02 -0.32 0.23 0.04 0.01 0.17 0.09 -0.02 -0.01 0.02 -0.05 -0.15 -0.13 0.02 0.02 -0.00 0.04 0.06 0.04 0.08 -0.11 -0.12 -0.13 -0.10 -0.12 0.01 0.21 0.03 -0.10 0.23 0.19 0.04 -0.20 -0.10 -0.08 0.07 0.06 -0.05 0.04 0.06 -0.02 -0.01 -0.07 -0.03 -0.13 0.01 0.01 -0.02 -0.04 0.12 -0.23 0.11 -0.05 -0.05 -0.01 -0.04 -0.03 0.01 -0.01 0.02 -0.02 0.06 -0.08 -0.06 -0.01 -0.02 -0.00 0.03 0.01 -0.04 -0.09 0.06 -0.01 0.04 0.02 -0.01 0.08 0.05 0.03 0.01 -0.02 -0.03 -0.15 -0.13 0.08 0.09 0.04 0.04 0.10 -0.05 -0.13 0.22 0.04 0.19 0.21 -0.41 0.29 0.00 0.05 0.03 -0.04 -0.04 -0.04 0.03 -0.01 -0.03 -0.14 0.10 -0.01 0.11 -0.03 -0.05 0.06 -0.07 -0.05 0.02 0.03 -0.01 0.07 0.09 0.06 -0.04 0.16 0.23 -0.14 0.33 0.06 -0.03 -0.23 -0.16 0.02 -0.03 -0.19 0.09 -0.16 -0.02 -0.05 0.09 0.04 -0.04 0.06 0.02 -0.02 -0.03 -0.04 -0.06 -0.16 0.03 -0.01 -0.06 -0.03 0.06 -0.23 0.12 -0.06 -0.08 -0.01 -0.04 -0.05 0.01 -0.00 0.01 -0.02 0.08 0.02 0.05 -0.02 -0.03 -0.01 0.02 0.02 -0.05 -0.05 0.06 0.01 0.04 0.04 -0.02 0.09 -0.07 -0.09 -0.01 -0.02 -0.03 -0.17 -0.15 0.09 0.00 -0.01 -0.01 0.08 -0.12 -0.04 0.13 -0.07 0.16 0.07 -0.33 0.25 0.02 0.05 0.03 -0.06 -0.06 -0.06 0.01 0.00 -0.04 -0.06 0.09 0.02 0.12 -0.17 -0.18 0.01 -0.07 -0.06 -0.01 -0.01 0.02 -0.08 -0.10 -0.05 -0.06 0.05 0.01 -0.04 0.05 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.02 0.03 -0.06 -0.02 -0.10 -0.08 0.06 -0.02 -0.08 0.11 -0.01 0.05 -0.06 0.10 0.10 -0.01 0.10 0.14 -0.04 0.18 0.03 0.01 0.07 0.07 0.02 0.04 0.04 -0.01 0.02 0.01 0.03 0.02 -0.02 0.00 0.02 0.03 -0.01 -0.01 -0.00 0.04 -0.12 -0.02 -0.03 -0.04 -0.04 -0.00 0.02 -0.03 0.00 0.06 0.01 0.03 0.06 0.11 0.01 0.34 0.31 0.18 0.12 0.25 -0.41 0.25 0.16 0.04 0.28 -0.10 0.09 0.01 -0.02 -0.00 0.05 0.05 0.03 0.01 0.03 0.03 -0.22 -0.01 -0.10 0.03 -0.07 -0.03 0.17 0.03 0.04 -0.03 -0.04 0.07 0.03 0.06 -0.04 -0.07 0.06 -0.02 0.02 -0.01 0.00 -0.03 0.02 0.04 -0.01 -0.05 -0.01 0.03 0.01 -0.03 0.01 0.03 -0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.00 -0.15 -0.02 -0.11 -0.03 0.16 0.08 0.03 -0.03 0.04 -0.12 0.02 0.08 -0.00 -0.13 -0.00 -0.10 0.01 -0.01 -0.00 0.02 0.05 0.09 -0.02 -0.13 0.02 0.02 0.01 0.01 0.05 -0.06 0.10 -0.01 -0.03 0.03 -0.01 -0.01 -0.00 -0.03 -0.09 -0.15 -0.09 -0.32 -0.14 -0.09 -0.14 0.22 0.35 0.33 0.06 0.22 -0.13 0.29 -0.22 0.03 -0.14 0.02 0.11 0.15 -0.07 -0.25 0.04 0.04 0.00 0.03 -0.01 -0.05 0.02 -0.03 -0.02 -0.01 0.06 0.05 0.25 -0.11 -0.14 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.05 -0.01 0.03 0.04 -0.02 0.00 0.04 -0.05 -0.00 -0.03 0.02 0.02 0.01 -0.02 -0.08 -0.10 0.03 0.04 -0.01 -0.02 0.00 0.02 0.02 0.00 0.02 0.05 -0.02 0.10 -0.01 0.02 -0.01 0.00 0.01 0.08 -0.20 0.09 0.07 -0.21 0.04 0.02 0.01 0.06 0.01 -0.25 0.02 -0.01 -0.00 -0.03 -0.00 -0.01 0.02 0.01 -0.02 -0.23 -0.34 -0.15 -0.18 -0.13 0.37 0.06 0.00 -0.03 0.06 -0.03 -0.02 -0.05 0.22 0.09 -0.09 0.05 -0.28 0.19 0.17 -0.24 0.09 0.01 0.04 0.03 -0.03 -0.02 -0.08 -0.02 -0.02 -0.03 -0.02 -0.09 -0.04 -0.05 -0.04 0.04 -0.09 0.01 -0.11 0.07 0.03 0.05 -0.04 -0.11 0.00 0.14 0.03 -0.06 -0.14 0.08 0.05 0.01 -0.03 0.02 0.01 -0.05 0.00 -0.01 0.04 0.07 0.13 0.03 -0.11 -0.04 0.07 0.06 0.02 -0.04 0.08 0.09 0.03 0.05 0.06 -0.03 -0.02 0.06 0.06 0.00 -0.03 0.02 0.00 0.05 0.06 0.03 -0.02 0.13 0.06 -0.01 0.01 0.00 -0.06 0.08 0.07 0.04 -0.06 -0.03 0.00 -0.00 0.08 0.14 0.03 -0.30 -0.35 -0.16 -0.30 -0.03 0.47 0.07 -0.07 -0.08 0.15 0.02 -0.15 -0.12 0.06 -0.00 0.00 0.14 0.15 0.04 -0.03 0.12 0.11 -0.03 0.03 0.10 0.04 -0.11 -0.08 0.01 0.00 0.00 -0.02 0.13 0.03 0.03 -0.01 0.06 -0.11 0.00 -0.07 0.03 0.05 0.07 -0.06 -0.10 0.03 0.12 0.02 -0.12 -0.03 0.14 0.01 -0.05 -0.00 0.03 -0.05 0.01 0.02 0.02 0.03 -0.09 0.03 -0.09 0.03 0.05 -0.03 -0.05 0.05 0.02 -0.08 0.03 -0.13 -0.02 0.09 -0.00 0.10 -0.17 -0.16 -0.05 -0.00 0.02 0.13 -0.03 -0.01 -0.14 -0.01 -0.09 0.02 -0.05 0.00 -0.09 0.08 0.01 0.02 0.08 -0.06 0.03 0.01 0.03 -0.10 -0.06 -0.12 0.12 0.19 0.07 0.11 0.06 -0.21 0.05 0.08 -0.02 -0.04 0.00 0.10 0.32 -0.36 -0.20 0.34 -0.18 -0.02 -0.21 -0.07 -0.07 0.02 -0.07 -0.01 0.04 0.15 -0.06 0.03 0.05 0.05 -0.01 0.01 0.03 0.02 0.02 0.00 0.01 -0.06 -0.01 -0.01 0.00 0.04 0.03 -0.04 -0.04 0.02 0.05 0.00 -0.07 0.03 0.08 -0.02 -0.00 0.02 -0.01 0.00 0.03 0.00 0.00 -0.01 -0.00 -0.04 -0.03 0.07 0.02 -0.05 -0.05 0.04 0.01 0.12 -0.12 -0.04 0.21 -0.16 -0.02 -0.14 0.07 -0.03 -0.05 0.01 0.02 -0.14 0.10 0.01 0.05 -0.08 -0.05 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.02 0.05 -0.03 0.02 -0.00 -0.00 0.01 -0.01 -0.03 0.18 0.20 0.08 0.18 0.01 -0.28 -0.05 0.02 0.00 -0.07 0.06 0.02 -0.42 0.29 0.00 -0.44 0.32 0.02 0.04 -0.10 -0.04 -0.04 0.03 -0.00 -0.01 0.12 -0.01 0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.07 -0.20 0.38 0.34 0.24 -0.13 0.16 0.17 -0.09 -0.08 -0.11 0.21 -0.21 -0.08 -0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 0.03 -0.01 -0.00 0.01 0.01 -0.00 -0.15 -0.07 -0.18 0.01 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.14 -0.02 -0.13 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 0.03 0.31 0.13 0.19 -0.25 0.15 0.01 0.01 -0.00 0.00 0.02 0.02 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.17 0.09 -0.06 -0.00 0.00 -0.00 -0.02 -0.01 0.04 -0.00 -0.02 -0.03 0.09 0.12 0.04 -0.02 -0.01 -0.15 -0.04 0.04 0.06 -0.03 -0.08 -0.00 0.02 -0.08 -0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.03 0.01 0.01 0.03 -0.09 0.04 0.14 -0.09 0.12 0.10 -0.11 -0.15 0.07 0.01 0.09 -0.11 0.27 -0.02 -0.07 -0.02 0.00 -0.14 0.09 0.03 -0.05 0.07 0.12 0.03 0.01 -0.09 -0.02 0.03 -0.04 -0.01 -0.14 0.10 0.07 0.02 -0.07 0.03 -0.00 0.01 0.02 -0.19 -0.04 0.17 -0.16 0.17 0.07 -0.10 0.13 0.08 -0.25 -0.33 0.06 -0.11 -0.01 -0.16 -0.07 -0.06 -0.22 0.08 0.20 0.11 0.10 -0.29 -0.01 0.06 -0.08 -0.02 0.00 -0.16 0.03 -0.03 0.04 0.03 0.00 -0.03 0.02 -0.04 -0.03 -0.03 0.01 -0.02 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 0.01 -0.05 0.06 0.00 -0.03 -0.01 -0.05 0.10 -0.14 0.13 0.08 -0.08 0.00 -0.11 -0.10 0.08 0.14 0.01 -0.09 -0.07 0.25 -0.03 0.04 0.03 -0.10 -0.03 0.02 -0.00 0.07 0.13 0.04 -0.07 0.04 0.04 -0.04 0.06 -0.01 0.20 -0.14 0.05 -0.03 0.03 0.00 -0.02 -0.01 -0.04 0.04 -0.18 0.15 0.11 0.05 0.06 0.15 -0.09 -0.11 -0.37 -0.27 0.13 -0.16 0.08 -0.15 -0.07 0.02 -0.17 0.06 0.23 0.13 -0.35 0.16 0.07 -0.09 0.13 0.01 -0.04 0.08 0.03 0.00 -0.04 -0.06 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.12 -0.06 0.10 0.12 -0.02 -0.13 -0.20 -0.16 0.24 0.13 0.17 -0.22 -0.17 -0.13 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.01 -0.03 -0.03 0.03 -0.02 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 0.02 0.03 0.03 -0.09 0.07 -0.08 0.01 -0.01 0.01 0.03 0.02 0.02 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.03 0.21 0.19 0.00 -0.00 0.00 0.01 0.00 -0.06 0.02 -0.07 -0.03 0.01 -0.04 0.00 0.14 0.25 0.05 0.18 -0.26 0.16 0.04 0.03 0.04 0.03 -0.02 0.01 0.07 0.01 0.02 -0.00 0.01 0.01 -0.08 0.43 0.38 0.01 -0.01 -0.00 -0.02 -0.00 0.00 -0.02 -0.04 -0.02 -0.16 -0.15 -0.06 0.07 0.00 0.21 -0.01 -0.05 -0.02 0.04 0.12 -0.04 0.12 0.12 -0.21 0.00 -0.01 0.00 -0.03 0.03 -0.01 -0.02 -0.00 -0.03 0.03 -0.10 0.07 0.04 -0.06 0.03 -0.03 -0.08 0.03 -0.10 0.12 -0.02 0.14 -0.01 -0.02 -0.02 0.10 -0.03 -0.06 -0.07 0.06 0.11 0.01 0.03 0.13 -0.04 0.03 -0.02 0.03 -0.01 -0.19 0.18 0.06 0.04 0.05 0.01 -0.02 -0.00 -0.03 -0.03 -0.20 0.07 0.02 -0.06 0.02 0.04 -0.06 0.05 -0.18 -0.07 0.11 -0.08 -0.02 -0.00 0.11 -0.03 -0.07 0.31 -0.10 0.06 0.45 -0.34 0.01 -0.05 0.06 -0.01 0.07 0.10 -0.01 -0.01 -0.01 -0.04 -0.01 -0.00 -0.02 -0.03 -0.05 -0.02 0.10 0.09 0.01 -0.05 -0.01 -0.07 0.05 0.03 -0.03 -0.03 -0.09 0.04 -0.10 -0.01 0.19 0.01 -0.04 -0.01 -0.04 0.07 0.04 -0.00 -0.03 -0.04 0.04 -0.12 -0.11 0.13 -0.20 -0.12 -0.03 0.02 -0.00 -0.06 0.06 0.01 0.02 0.02 0.02 0.01 0.15 0.04 -0.00 0.07 -0.02 0.08 -0.02 0.05 0.15 0.04 0.08 -0.04 0.07 0.02 -0.11 0.15 0.06 -0.08 0.00 -0.04 -0.00 -0.02 -0.03 0.08 -0.14 -0.15 0.20 -0.17 -0.07 0.19 -0.23 -0.16 0.06 0.06 -0.03 -0.09 0.00 0.12 0.13 0.08 0.06 0.28 -0.15 0.05 0.43 -0.16 0.05 -0.09 0.17 0.06 -0.11 0.02 -0.00 0.02 -0.05 -0.04 0.01 0.01 0.01 0.05 0.07 0.02 0.01 0.00 0.02 -0.01 0.01 -0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.04 -0.02 0.05 0.04 -0.09 -0.02 -0.07 0.08 -0.01 -0.04 -0.02 -0.08 0.24 0.02 0.16 0.12 -0.01 0.16 0.08 0.06 -0.00 0.00 0.02 0.04 -0.05 0.00 -0.02 -0.17 -0.12 0.04 -0.01 0.01 -0.02 0.03 -0.05 -0.11 -0.06 -0.17 -0.10 -0.05 0.09 -0.02 -0.14 -0.01 -0.07 -0.02 0.02 0.00 -0.05 0.00 -0.06 0.29 -0.09 0.09 0.06 -0.11 0.08 -0.04 0.08 0.22 -0.16 -0.14 0.02 0.15 0.19 -0.29 -0.13 -0.19 -0.01 0.15 -0.16 -0.13 0.14 -0.25 -0.13 -0.14 0.23 0.02 -0.03 0.04 0.03 -0.02 -0.01 -0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.03 -0.05 0.23 0.17 -0.01 -0.13 -0.12 -0.09 0.15 0.02 0.06 -0.05 -0.00 0.11 -0.03 0.13 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.00 -0.00 -0.02 0.01 0.02 0.00 0.01 0.03 -0.16 -0.16 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.04 0.01 -0.05 0.12 -0.13 -0.06 0.14 -0.07 0.13 0.18 -0.10 0.19 -0.01 0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 -0.05 0.00 0.05 -0.03 0.01 0.10 -0.60 -0.45 -0.03 0.03 0.01 -0.00 -0.05 -0.09 -0.01 -0.00 -0.04 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 -0.02 -0.01 0.13 0.10 -0.02 0.17 0.14 -0.03 -0.00 -0.02 -0.05 -0.03 -0.13 -0.02 -0.04 0.03 0.03 -0.01 0.09 0.05 0.10 0.08 -0.10 -0.11 0.14 -0.01 0.01 0.00 0.12 0.14 -0.08 -0.04 -0.07 -0.05 0.03 -0.11 -0.02 -0.03 0.01 -0.04 -0.01 0.01 -0.00 0.08 -0.18 -0.07 -0.09 0.11 0.05 -0.03 -0.01 -0.11 -0.05 -0.03 -0.14 -0.02 -0.01 0.04 -0.04 -0.05 0.07 -0.09 -0.10 0.17 0.17 0.11 -0.07 0.07 0.00 -0.08 0.13 -0.32 -0.12 -0.01 0.02 0.00 0.17 -0.55 -0.27 0.01 0.01 0.05 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.03 -0.11 -0.06 -0.05 0.19 0.09 -0.05 0.16 0.08 0.04 0.03 0.05 -0.00 0.03 0.06 0.03 0.05 -0.02 -0.02 0.01 -0.10 -0.08 -0.11 -0.11 0.10 0.14 -0.17 0.01 -0.02 -0.00 -0.14 -0.18 0.08 0.04 0.06 0.05 0.02 -0.05 -0.03 0.01 -0.01 0.04 0.03 -0.02 0.01 0.04 -0.18 -0.11 0.06 -0.04 0.01 -0.03 0.04 0.04 -0.08 0.10 0.02 -0.03 -0.04 -0.04 0.05 0.10 -0.14 0.08 0.10 -0.22 -0.17 -0.17 0.07 -0.05 -0.05 0.08 0.05 -0.13 -0.08 0.04 -0.04 -0.01 0.14 -0.56 -0.32 0.01 -0.00 0.02 0.01 0.01 0.01 -0.07 -0.06 0.02 0.01 0.04 -0.09 -0.02 0.00 0.03 0.00 0.04 -0.01 0.02 0.04 0.06 -0.05 0.09 0.01 0.05 -0.06 0.00 0.04 -0.03 0.03 0.02 0.01 0.03 -0.09 0.02 -0.15 -0.00 0.02 0.04 0.22 -0.14 -0.04 -0.19 0.10 -0.03 -0.07 0.09 -0.04 0.03 -0.05 -0.01 0.03 -0.10 -0.00 0.10 -0.08 0.00 0.01 -0.03 0.03 -0.13 0.07 0.01 0.07 -0.04 0.02 0.03 0.02 0.05 -0.07 0.21 0.16 -0.06 0.08 -0.11 -0.04 -0.00 -0.18 -0.13 -0.19 -0.00 -0.07 0.19 -0.15 -0.33 0.25 -0.05 0.33 -0.32 -0.02 0.12 -0.14 0.00 0.06 -0.09 0.02 0.08 -0.08 -0.01 0.00 0.08 0.09 0.01 0.00 0.02 0.01 0.01 0.01 0.18 0.13 -0.04 -0.01 -0.09 0.23 0.07 -0.01 -0.07 -0.00 -0.09 0.02 -0.04 -0.09 -0.17 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.03 0.04 0.03 0.06 -0.09 0.08 -0.04 0.06 -0.12 -0.02 0.12 -0.06 -0.03 -0.10 0.03 -0.05 -0.02 0.05 -0.06 -0.11 0.13 0.03 -0.01 -0.08 -0.00 0.04 -0.05 0.01 0.00 -0.02 0.02 -0.07 0.02 0.00 -0.25 0.16 -0.05 0.02 -0.00 0.03 -0.05 0.13 0.14 -0.12 0.01 -0.09 -0.16 0.11 0.03 0.03 0.07 0.09 0.26 -0.29 -0.03 -0.21 0.15 -0.09 0.13 -0.18 -0.00 -0.01 -0.06 0.02 0.03 -0.03 0.03 -0.30 0.35 0.07 0.01 0.00 0.03 -0.00 -0.01 -0.03 -0.01 -0.02 -0.01 0.03 0.03 -0.00 -0.01 -0.01 0.05 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.03 -0.05 -0.06 0.05 -0.08 -0.01 -0.02 0.05 -0.02 -0.03 0.01 -0.02 -0.10 -0.03 -0.05 0.01 0.03 0.22 -0.07 0.08 -0.05 0.09 -0.14 -0.00 -0.06 0.08 0.09 -0.00 -0.01 0.00 0.02 -0.01 -0.00 0.06 0.03 0.05 0.07 -0.03 -0.06 0.02 0.02 -0.03 -0.01 0.10 0.03 0.09 -0.06 0.01 -0.03 -0.01 -0.04 0.11 -0.11 -0.20 0.03 0.23 0.29 0.13 0.02 -0.00 0.16 0.32 -0.05 -0.01 -0.14 0.23 -0.34 0.34 0.12 0.17 -0.09 0.00 -0.18 0.12 -0.03 -0.03 0.12 0.01 0.11 -0.15 -0.05 -0.03 -0.03 -0.06 0.01 0.01 0.04 0.02 0.03 0.02 0.07 0.06 -0.00 -0.00 -0.02 0.09 -0.02 0.02 -0.00 -0.02 0.02 -0.00 -0.11 -0.06 -0.12 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.07 -0.05 -0.15 0.13 0.02 0.08 0.05 -0.01 -0.00 0.01 -0.15 -0.05 0.05 0.06 0.01 -0.02 -0.03 -0.01 -0.01 -0.12 -0.05 0.02 0.14 0.00 0.00 0.00 -0.06 -0.13 -0.06 0.18 -0.13 0.03 0.00 0.00 0.00 0.04 0.02 -0.01 0.06 0.05 0.02 0.10 -0.10 -0.16 -0.13 0.31 0.10 -0.03 -0.05 0.16 0.27 -0.33 -0.09 0.02 0.07 -0.02 0.40 -0.17 0.09 0.01 -0.02 -0.01 0.22 -0.30 -0.09 -0.01 0.01 0.01 -0.01 -0.00 -0.03 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.05 -0.01 0.04 -0.04 0.02 -0.02 0.02 0.06 -0.01 0.01 -0.09 0.01 -0.00 -0.01 0.12 -0.09 0.06 -0.05 -0.00 -0.00 -0.01 0.01 -0.00 0.10 -0.08 0.06 -0.13 0.00 -0.00 0.01 0.12 0.06 0.04 0.02 -0.01 0.00 0.01 0.00 0.01 0.06 0.05 0.06 -0.05 0.08 -0.00 -0.04 0.04 -0.05 -0.05 0.01 0.01 0.07 0.07 -0.10 0.53 -0.32 -0.02 -0.06 -0.04 0.02 0.44 -0.49 -0.16 0.02 -0.01 0.01 0.02 -0.03 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 0.01 -0.04 -0.03 -0.00 0.00 0.01 -0.05 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.08 0.02 0.06 0.02 -0.03 0.00 0.00 0.02 -0.02 -0.02 0.02 0.00 -0.09 -0.03 -0.07 -0.04 0.04 0.13 0.03 -0.08 -0.04 0.11 -0.05 -0.02 -0.02 0.03 -0.07 -0.06 0.05 0.05 0.01 0.01 0.03 0.02 0.02 -0.07 -0.05 0.05 0.10 0.03 -0.04 -0.04 -0.01 -0.07 -0.03 -0.09 0.07 -0.01 -0.02 -0.01 -0.01 -0.01 -0.06 -0.13 -0.01 0.17 0.20 0.08 0.01 -0.04 0.22 -0.01 -0.10 -0.06 -0.12 0.14 0.28 -0.26 -0.03 0.05 0.06 -0.01 0.51 -0.26 0.04 -0.08 0.34 0.17 -0.11 0.15 0.04 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.04 0.02 -0.00 0.00 0.00 -0.01 0.04 0.03 0.02 0.00 0.01 0.01 -0.01 -0.03 -0.00 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.02 0.04 -0.16 -0.08 0.00 0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.02 0.03 0.01 -0.06 -0.05 -0.01 -0.01 0.02 -0.06 -0.01 0.03 0.01 0.03 -0.04 -0.05 0.04 0.00 -0.03 0.00 0.00 -0.10 0.05 -0.01 -0.25 0.80 0.45 0.02 -0.03 -0.01 -0.03 0.10 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.14 0.10 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.05 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.04 0.01 0.78 -0.59 -0.07 0.05 -0.04 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 0.03 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.15 -0.08 0.00 -0.01 0.00 -0.00 0.05 0.03 0.02 -0.02 -0.05 0.01 -0.00 -0.01 0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 0.04 -0.11 -0.06 -0.00 0.01 0.00 -0.24 0.82 0.46 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 0.00 0.04 -0.02 -0.01 -0.05 -0.03 0.05 -0.02 0.01 -0.02 0.01 0.08 -0.09 0.15 0.12 -0.02 -0.11 -0.11 0.06 0.06 -0.03 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.02 -0.02 0.02 -0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.03 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.12 -0.07 0.01 -0.49 -0.32 -0.16 0.16 0.55 -0.01 0.05 0.09 -0.17 -0.16 0.24 -0.00 0.01 0.00 -0.02 -0.04 0.00 0.15 -0.13 -0.03 -0.05 -0.01 -0.05 0.03 -0.05 -0.02 0.06 0.12 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 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.05 -0.02 -0.02 0.06 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.10 0.08 0.01 0.01 0.01 0.00 -0.01 0.02 -0.00 0.10 -0.07 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.10 -0.06 -0.06 -0.06 0.01 -0.04 -0.08 0.08 0.05 0.02 0.07 0.00 -0.04 -0.05 0.09 0.53 -0.41 -0.06 0.08 -0.05 -0.01 -0.52 0.41 0.06 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.13 -0.06 0.06 -0.18 0.02 -0.12 0.44 0.05 0.13 0.05 -0.02 -0.02 -0.01 0.02 0.02 -0.03 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.07 -0.11 0.18 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.13 -0.25 0.10 -0.07 -0.06 0.05 -0.09 0.04 -0.12 0.09 0.03 -0.00 0.06 0.02 -0.04 -0.06 0.09 -0.04 0.04 0.01 -0.01 0.00 0.00 0.04 -0.03 -0.01 -0.51 -0.10 -0.13 -0.00 -0.00 -0.00 -0.36 0.10 -0.27 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.03 -0.04 0.03 -0.04 0.05 -0.07 -0.01 -0.00 0.03 0.02 -0.02 -0.17 0.21 0.02 0.10 -0.16 0.01 0.02 0.01 0.06 0.06 -0.00 0.01 -0.01 0.00 -0.00 -0.06 0.04 0.00 -0.01 -0.03 0.03 -0.03 -0.02 0.03 0.03 -0.03 -0.05 0.05 0.02 -0.01 0.01 0.01 0.01 -0.03 0.03 -0.01 -0.04 0.01 -0.05 -0.34 0.40 0.19 0.23 -0.11 0.11 0.28 -0.27 -0.07 -0.05 -0.18 0.01 0.07 0.10 -0.19 0.29 -0.24 -0.04 0.01 -0.06 0.02 -0.21 0.13 -0.02 -0.04 0.04 -0.06 -0.03 0.06 0.00 -0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.07 0.02 -0.07 -0.02 0.03 0.21 0.14 -0.15 -0.05 -0.03 0.03 0.06 0.11 0.02 -0.01 -0.09 0.03 -0.07 -0.14 -0.05 0.06 0.09 0.05 0.00 0.01 -0.07 -0.01 -0.01 0.01 0.01 0.04 0.05 -0.04 -0.07 0.08 -0.02 -0.02 -0.12 -0.12 -0.04 0.02 0.01 0.02 0.02 0.03 -0.02 0.01 0.04 -0.01 0.05 0.22 0.26 -0.02 0.25 -0.04 0.22 0.01 -0.03 -0.22 0.16 0.23 0.02 -0.07 -0.36 0.31 0.01 0.00 0.03 -0.02 -0.03 0.13 -0.05 -0.03 -0.12 -0.19 -0.04 -0.03 0.04 -0.08 -0.03 -0.30 -0.09 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.10 -0.10 0.01 -0.04 -0.01 0.06 0.00 0.00 -0.00 0.03 -0.02 -0.00 0.23 -0.26 -0.00 -0.01 0.01 0.00 0.04 0.02 -0.02 -0.02 -0.01 0.01 0.02 0.02 0.05 0.05 -0.02 -0.05 -0.24 0.25 0.09 0.01 0.03 0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.30 0.17 -0.24 -0.01 -0.02 0.02 -0.01 -0.01 -0.03 -0.04 -0.01 0.00 -0.00 -0.01 0.00 -0.20 0.09 0.02 0.02 -0.01 0.02 0.24 0.09 -0.06 0.07 -0.09 -0.06 -0.01 -0.00 0.02 0.00 0.20 -0.04 -0.28 0.11 0.34 -0.06 0.05 -0.01 -0.01 -0.00 0.03 -0.01 -0.04 -0.03 -0.06 -0.01 -0.00 -0.27 0.15 0.15 -0.03 -0.02 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.04 0.05 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 0.06 -0.07 -0.05 -0.03 -0.03 -0.01 0.17 0.11 -0.12 -0.03 -0.03 0.03 -0.04 -0.02 -0.09 0.07 0.06 0.02 0.01 0.12 0.14 -0.02 -0.07 -0.05 -0.01 -0.01 0.07 -0.00 0.00 0.01 -0.11 -0.16 0.06 0.02 0.03 -0.04 0.02 0.02 0.09 -0.17 -0.06 0.03 -0.00 -0.00 -0.02 -0.02 0.05 -0.03 0.05 -0.01 0.05 -0.21 -0.19 -0.06 0.09 -0.19 -0.04 -0.01 0.05 0.23 -0.20 -0.33 0.03 -0.01 0.36 -0.26 0.01 -0.03 -0.01 -0.02 -0.02 -0.12 0.05 0.06 0.08 -0.32 -0.07 -0.07 -0.02 0.14 -0.00 -0.25 -0.08 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.05 -0.03 0.03 0.03 -0.14 0.02 -0.02 -0.00 -0.02 -0.01 0.00 0.14 -0.09 -0.03 0.01 0.03 -0.01 -0.07 -0.05 0.05 0.01 0.01 -0.01 0.08 -0.04 0.08 -0.02 -0.01 -0.05 -0.18 0.12 -0.04 0.00 0.06 0.04 0.01 0.01 -0.05 0.01 -0.01 -0.01 -0.13 -0.21 0.36 -0.01 -0.02 0.04 -0.02 -0.01 -0.07 0.05 0.02 -0.01 -0.00 -0.01 0.01 -0.03 0.12 -0.05 -0.01 0.00 -0.01 0.29 0.10 0.01 -0.07 0.07 -0.06 -0.04 0.01 -0.07 0.13 0.43 -0.04 -0.14 -0.18 0.39 -0.06 0.09 0.03 0.02 0.03 0.12 -0.02 -0.05 -0.07 0.13 0.02 0.04 0.02 0.16 -0.13 0.13 0.03 0.01 -0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 0.00 0.01 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.05 0.10 0.03 -0.04 -0.02 -0.02 -0.03 -0.08 -0.05 -0.06 0.05 0.01 -0.02 0.26 0.06 0.11 -0.20 0.01 0.03 0.05 0.04 0.07 -0.15 -0.02 -0.05 0.13 -0.02 -0.01 0.00 -0.07 -0.09 -0.03 0.01 0.00 0.01 0.00 -0.00 0.01 0.14 0.32 0.11 0.02 -0.03 -0.02 0.01 -0.03 0.02 0.14 0.23 -0.03 0.04 -0.20 0.14 -0.03 0.02 -0.34 -0.10 -0.08 -0.39 -0.23 -0.33 0.20 -0.07 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.05 -0.01 0.01 -0.01 -0.05 0.01 0.00 -0.08 -0.03 -0.05 -0.01 -0.04 -0.01 -0.02 0.05 0.02 -0.05 0.01 0.01 0.00 0.00 -0.01 0.03 -0.13 -0.06 0.14 0.11 0.03 -0.04 0.07 0.06 -0.12 -0.02 -0.06 -0.01 -0.01 0.00 -0.11 -0.02 -0.01 0.03 0.05 0.15 0.14 0.03 0.03 0.01 0.01 0.01 -0.01 -0.14 -0.05 0.02 0.02 0.02 0.02 0.05 0.04 0.13 0.04 -0.00 0.02 -0.23 -0.09 0.19 -0.26 0.02 -0.29 0.21 -0.17 0.39 0.05 0.22 -0.05 0.17 -0.02 -0.11 0.07 0.03 0.13 0.13 0.14 0.16 0.02 0.03 -0.01 -0.32 -0.05 -0.10 0.07 -0.10 0.04 0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.03 -0.07 -0.01 0.01 -0.02 -0.05 0.01 -0.00 -0.10 -0.10 -0.12 -0.01 -0.03 -0.05 -0.06 -0.04 -0.03 0.04 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.10 0.04 -0.15 -0.07 -0.01 0.03 -0.02 -0.01 0.13 0.01 0.03 -0.04 -0.00 -0.01 0.06 -0.02 -0.03 0.02 0.04 0.20 0.16 -0.02 -0.02 -0.02 0.01 0.01 0.06 0.10 0.04 -0.01 0.04 0.05 -0.01 0.16 0.17 0.16 -0.03 -0.00 -0.01 -0.07 -0.10 -0.10 0.22 -0.06 0.21 -0.19 0.16 -0.26 -0.31 -0.11 0.22 -0.03 0.14 -0.10 -0.13 -0.09 -0.10 -0.16 -0.18 -0.26 0.04 0.03 0.06 0.23 0.03 0.08 0.19 0.05 0.08 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.04 -0.00 0.02 -0.01 -0.06 0.03 0.04 -0.25 0.15 0.16 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 0.01 -0.05 -0.03 -0.00 0.01 -0.02 -0.00 0.05 0.00 0.01 -0.01 0.00 -0.00 0.03 0.00 -0.00 0.00 -0.04 -0.03 0.10 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.29 -0.31 0.40 -0.01 0.00 -0.00 -0.01 -0.02 -0.04 0.07 -0.02 0.07 -0.06 0.05 -0.09 -0.09 -0.04 0.06 -0.02 0.04 -0.02 -0.03 -0.01 -0.02 -0.03 -0.04 -0.04 0.03 0.03 -0.00 0.08 0.01 0.03 -0.33 -0.39 0.45 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.03 0.03 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.04 0.01 -0.01 -0.01 -0.01 -0.00 -0.03 0.01 0.01 -0.02 -0.03 -0.03 -0.10 -0.07 -0.10 0.04 0.03 -0.01 0.02 0.00 0.01 -0.10 0.00 -0.01 0.13 -0.01 -0.00 0.00 0.19 0.24 0.07 -0.05 -0.03 -0.06 0.00 0.00 -0.00 0.01 0.01 0.03 -0.01 0.01 -0.02 0.02 -0.02 0.01 0.01 0.10 0.01 0.02 -0.08 0.06 -0.23 -0.26 -0.19 -0.26 -0.29 -0.57 -0.19 -0.27 0.22 -0.01 -0.01 -0.01 -0.04 -0.08 -0.09 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 0.11 0.08 0.06 0.01 -0.09 -0.02 -0.06 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.00 0.01 0.01 0.02 0.01 0.02 -0.00 -0.01 -0.03 0.01 0.01 0.05 0.01 0.01 0.00 0.16 0.12 0.20 -0.00 -0.00 0.02 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.04 -0.04 -0.03 -0.14 -0.07 -0.19 -0.01 -0.00 0.00 -0.17 -0.13 0.01 0.03 -0.03 0.02 -0.05 0.05 -0.02 -0.31 0.12 0.22 0.08 0.07 -0.15 0.02 0.04 0.04 0.02 0.02 0.07 0.11 0.15 -0.04 0.02 0.01 0.01 -0.05 -0.51 -0.50 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.04 -0.02 0.01 -0.03 -0.09 -0.05 0.04 -0.01 0.02 0.00 0.02 -0.02 0.03 0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.06 -0.07 0.09 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.13 0.11 -0.13 0.03 -0.05 -0.04 0.03 0.00 0.05 0.06 -0.05 0.04 0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.02 -0.03 -0.04 -0.03 -0.03 -0.03 0.03 0.04 -0.01 0.42 -0.12 0.45 0.00 -0.01 -0.01 0.66 0.23 -0.09 -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 0.01 0.00 0.00 0.05 0.03 -0.04 -0.02 -0.01 0.02 0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.07 0.10 -0.03 0.04 0.05 0.11 -0.03 -0.04 -0.02 -0.00 -0.00 -0.01 -0.05 -0.07 0.05 0.02 0.03 -0.00 -0.05 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.11 -0.05 -0.21 0.21 -0.06 0.21 -0.18 0.06 0.02 0.00 -0.01 0.01 -0.05 0.04 -0.25 -0.26 -0.36 -0.21 -0.25 -0.20 0.31 0.42 -0.10 -0.22 0.00 -0.12 0.00 0.02 0.01 0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.02 -0.05 -0.03 0.05 0.03 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.08 0.03 0.00 -0.02 -0.01 0.01 -0.05 -0.06 -0.09 -0.05 0.00 0.01 -0.01 -0.06 -0.07 -0.04 -0.01 -0.01 -0.02 0.02 0.02 0.01 0.05 0.06 0.04 0.05 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.05 0.11 0.14 0.20 -0.23 0.01 -0.25 0.20 -0.03 0.03 0.12 -0.02 0.07 -0.10 0.04 -0.17 -0.20 -0.22 0.08 0.09 0.12 0.41 0.54 -0.07 0.21 -0.00 0.11 -0.00 0.03 0.02 -0.11 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.04 0.09 -0.05 0.03 -0.09 -0.05 -0.06 0.07 0.03 0.00 -0.02 -0.05 0.01 -0.03 -0.00 -0.00 0.01 -0.03 -0.03 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.01 0.05 0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.01 0.03 0.15 0.03 -0.01 0.04 0.01 -0.06 0.03 -0.07 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.02 0.06 0.07 0.07 0.05 0.07 -0.00 -0.53 0.08 -0.43 0.00 -0.01 -0.01 0.63 0.14 0.07 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 -0.01 0.00 -0.02 0.04 0.08 -0.12 -0.01 -0.03 0.06 0.04 0.00 0.02 0.09 0.12 -0.04 -0.01 -0.06 0.06 -0.02 -0.04 0.09 -0.11 -0.12 -0.01 -0.04 -0.05 -0.04 -0.03 -0.03 -0.04 0.01 0.01 0.02 0.03 0.05 -0.03 0.03 0.04 0.04 -0.08 -0.03 -0.00 0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.48 0.33 -0.20 -0.17 0.29 0.07 0.23 -0.18 -0.06 0.05 -0.15 0.02 -0.02 0.02 -0.02 -0.04 -0.04 -0.05 0.22 0.26 0.27 0.14 0.19 0.01 -0.06 -0.03 0.02 0.00 -0.04 -0.03 -0.08 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.01 -0.04 0.03 0.02 0.00 0.01 -0.02 0.01 -0.02 0.01 -0.13 -0.07 -0.03 0.07 0.02 0.05 0.03 0.02 -0.01 0.02 0.15 0.03 0.04 -0.04 -0.01 -0.02 -0.07 -0.01 0.03 0.01 -0.03 -0.03 -0.05 0.03 0.04 -0.04 -0.00 -0.01 0.01 -0.00 -0.01 0.07 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.10 0.62 0.26 0.01 -0.05 0.02 0.25 -0.17 0.14 0.10 -0.17 -0.10 -0.27 0.22 0.15 -0.14 -0.11 -0.24 0.02 0.03 0.04 -0.03 -0.04 -0.02 0.08 -0.02 0.07 0.02 -0.10 -0.07 -0.12 -0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.05 0.03 0.05 0.03 -0.03 -0.01 0.02 -0.00 0.04 -0.02 -0.05 0.04 0.08 0.11 -0.04 -0.03 -0.03 -0.05 -0.03 0.04 0.01 -0.03 -0.03 -0.05 0.03 0.04 -0.02 0.01 0.01 -0.01 -0.03 -0.05 0.11 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.28 -0.21 -0.22 0.02 -0.01 -0.02 -0.23 0.17 -0.07 0.33 -0.24 -0.21 -0.16 0.16 0.03 0.19 0.18 0.28 -0.20 -0.23 -0.33 0.06 0.09 -0.03 -0.01 0.01 -0.02 0.03 -0.14 -0.10 0.08 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.05 -0.00 0.04 0.03 -0.02 -0.02 0.03 0.01 0.03 0.04 0.04 0.02 -0.05 -0.07 0.03 0.02 0.02 0.02 -0.06 0.06 0.01 0.01 0.01 0.03 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.02 0.04 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.16 -0.22 -0.15 0.02 -0.03 -0.03 -0.17 0.13 -0.03 0.36 -0.29 -0.26 -0.21 0.16 0.13 -0.20 -0.24 -0.35 0.16 0.18 0.27 -0.08 -0.10 0.02 0.01 0.01 -0.01 0.04 -0.23 -0.16 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 0.01 -0.06 0.02 -0.08 -0.09 0.05 -0.14 0.13 0.09 -0.10 -0.01 -0.02 -0.02 0.02 0.00 0.04 0.01 0.01 -0.01 0.01 0.00 0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.03 0.04 0.00 0.00 0.01 -0.00 0.00 0.00 -0.05 -0.14 0.23 -0.07 -0.02 0.02 0.16 -0.15 0.09 0.07 -0.03 0.03 -0.15 0.07 0.09 0.05 -0.02 -0.02 -0.09 -0.09 -0.16 0.07 0.08 0.11 -0.05 -0.07 0.01 0.20 -0.05 0.20 -0.02 0.08 0.06 0.67 0.01 0.34 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.04 0.02 -0.01 -0.00 0.02 -0.01 0.01 -0.02 0.03 -0.02 -0.03 0.05 -0.06 0.03 -0.02 0.02 -0.03 -0.01 0.03 -0.00 -0.01 0.02 -0.01 0.16 0.02 0.03 -0.01 -0.02 -0.02 -0.05 0.11 -0.08 0.02 -0.04 -0.04 -0.07 0.05 0.07 -0.03 0.01 0.02 -0.03 0.00 -0.00 0.05 -0.01 0.01 0.00 0.02 0.03 -0.03 0.07 -0.42 -0.25 -0.03 0.01 -0.04 -0.22 0.17 -0.10 -0.29 0.11 0.19 0.08 -0.01 -0.07 -0.16 -0.18 -0.30 0.15 0.17 0.24 -0.13 -0.17 0.02 -0.09 0.03 -0.10 -0.06 0.27 0.19 -0.10 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.12 0.02 -0.06 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.03 0.02 -0.02 0.00 0.06 -0.02 -0.02 -0.00 0.01 -0.07 -0.02 -0.03 0.01 0.01 0.01 0.02 0.18 -0.12 0.05 0.02 0.03 0.04 -0.03 -0.04 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.03 -0.02 0.02 0.01 -0.00 -0.01 0.01 0.00 0.16 0.09 -0.07 0.11 -0.02 -0.12 0.08 0.01 0.16 -0.09 -0.11 -0.59 0.34 0.32 0.04 0.04 0.07 -0.05 -0.06 -0.09 0.08 0.11 -0.02 0.00 -0.01 0.02 -0.07 0.35 0.23 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.10 0.17 0.02 0.04 -0.05 -0.03 0.06 -0.12 -0.02 0.03 0.01 -0.02 0.03 -0.09 -0.01 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.03 -0.03 0.08 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 -0.01 -0.01 0.45 -0.10 -0.31 -0.41 0.33 -0.26 0.23 -0.24 0.22 0.01 -0.04 0.02 0.17 -0.05 -0.16 -0.00 -0.00 0.00 0.02 0.02 0.03 -0.01 -0.01 0.01 0.13 -0.05 0.16 -0.02 0.03 0.03 -0.04 -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 -0.02 0.00 -0.01 0.02 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.06 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -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 -0.51 -0.56 0.64 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 0.08 0.05 -0.01 0.11 -0.00 0.06 -0.02 0.06 -0.12 0.03 0.02 -0.03 0.04 -0.07 0.02 0.00 0.00 -0.03 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.05 0.03 -0.02 -0.01 -0.02 -0.02 0.02 0.02 0.00 0.00 -0.10 0.18 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.16 -0.01 -0.07 -0.34 -0.04 0.16 -0.23 0.27 -0.04 -0.40 0.30 -0.18 -0.09 0.03 0.03 -0.15 0.02 0.16 0.01 -0.01 0.01 0.03 0.03 0.06 -0.05 -0.06 0.02 -0.36 -0.08 -0.04 0.01 -0.06 -0.04 0.29 0.10 -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 0.03 -0.02 0.01 -0.02 -0.03 0.05 -0.07 0.01 -0.06 0.01 -0.01 0.03 0.05 0.04 -0.03 0.06 -0.06 0.01 0.01 -0.01 -0.03 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 -0.00 -0.05 0.03 -0.02 -0.03 -0.03 -0.02 0.03 0.04 0.01 -0.03 0.03 -0.07 0.00 0.00 -0.02 0.01 -0.02 -0.01 0.10 -0.00 0.05 -0.35 -0.01 0.18 -0.39 0.54 -0.08 -0.20 0.10 0.12 -0.12 0.04 0.05 -0.22 0.04 0.21 0.03 0.02 0.07 0.05 0.06 0.12 -0.08 -0.11 0.05 0.24 0.01 0.11 0.01 -0.02 -0.01 -0.18 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.08 -0.07 -0.05 0.08 -0.05 0.03 0.02 0.01 0.02 0.01 0.03 0.04 -0.04 -0.05 -0.06 0.05 0.06 0.01 -0.01 0.00 -0.01 0.05 0.06 0.03 -0.06 -0.07 -0.04 -0.00 0.01 -0.01 -0.00 -0.01 0.05 -0.00 0.01 0.01 0.02 -0.00 0.01 0.27 0.43 -0.08 -0.25 0.22 -0.09 -0.37 0.30 -0.05 -0.26 0.01 0.15 0.19 -0.06 -0.12 -0.05 -0.04 -0.15 -0.11 -0.12 -0.24 0.14 0.20 -0.11 0.02 0.01 0.00 0.01 -0.06 -0.05 -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 -0.01 0.00 -0.01 -0.00 -0.03 0.03 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.04 -0.09 0.00 0.05 -0.02 0.03 -0.04 0.01 0.04 -0.01 0.01 -0.08 0.07 0.09 0.04 -0.03 -0.05 0.04 0.07 -0.06 -0.01 -0.06 -0.08 0.03 0.05 0.06 0.04 0.00 0.00 -0.00 0.00 0.02 -0.13 -0.02 0.06 0.04 -0.00 -0.00 0.00 0.19 0.48 0.06 -0.06 0.01 -0.03 -0.23 0.21 -0.07 0.22 -0.05 -0.12 0.34 -0.13 -0.28 -0.00 -0.01 0.11 0.03 0.02 0.19 -0.23 -0.32 0.14 -0.02 0.00 -0.01 0.02 -0.14 -0.12 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 0.00 0.01 -0.00 0.01 -0.01 0.01 0.03 -0.00 0.01 -0.02 0.02 0.02 0.01 -0.00 -0.01 0.01 -0.04 0.13 0.08 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.03 0.06 -0.18 -0.12 -0.00 -0.00 -0.00 0.12 0.16 -0.01 -0.01 -0.03 -0.01 -0.07 0.07 -0.03 0.12 -0.05 -0.06 0.11 0.01 -0.11 -0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.04 -0.06 0.03 -0.01 0.00 -0.01 -0.11 0.71 0.54 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 -0.03 0.03 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.07 -0.00 -0.04 0.00 -0.01 0.01 -0.11 0.01 0.05 0.01 0.01 0.05 -0.03 -0.04 -0.01 0.01 0.02 -0.01 0.06 -0.02 0.01 0.02 0.03 -0.02 -0.02 -0.02 -0.02 -0.03 -0.01 0.00 0.00 -0.01 0.06 -0.01 0.00 0.00 0.02 0.00 0.01 -0.43 -0.16 0.19 -0.09 0.08 -0.02 -0.08 0.07 -0.07 0.55 -0.10 -0.32 0.33 -0.16 -0.29 -0.02 -0.01 -0.07 0.01 0.02 -0.05 0.08 0.11 -0.06 0.04 -0.02 0.05 -0.01 0.07 0.03 -0.05 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.33 0.04 0.09 -0.12 -0.01 -0.04 -0.00 0.04 -0.07 -0.04 -0.02 0.01 -0.11 -0.00 -0.05 0.03 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.20 -0.06 0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.09 0.01 0.03 0.15 0.05 -0.08 0.44 -0.22 0.25 -0.35 0.22 -0.21 -0.15 0.02 0.08 -0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 0.01 0.13 -0.12 0.27 0.00 -0.01 -0.00 -0.30 -0.08 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.07 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.01 0.41 0.43 0.39 -0.23 -0.07 0.63 0.02 -0.02 -0.02 0.06 -0.03 -0.04 -0.03 -0.03 -0.05 -0.02 -0.03 -0.03 -0.02 -0.03 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.01 0.08 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.04 0.05 -0.00 -0.01 0.01 0.01 -0.00 0.02 -0.01 -0.09 -0.13 0.02 0.03 0.05 -0.10 0.04 0.05 0.10 0.01 -0.00 0.01 0.06 0.07 0.14 0.06 0.08 -0.06 0.01 -0.00 0.01 -0.07 -0.09 -0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.10 -0.10 0.03 -0.08 -0.06 -0.07 0.11 -0.04 -0.09 -0.06 -0.21 -0.08 0.06 -0.15 0.18 -0.26 -0.29 -0.38 -0.23 -0.27 -0.34 -0.25 -0.34 0.03 -0.02 -0.00 -0.01 -0.00 0.02 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.07 0.02 -0.01 -0.02 0.02 0.01 0.01 -0.02 0.01 0.01 0.01 -0.02 -0.00 -0.02 0.01 0.01 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.01 0.30 0.62 0.18 -0.23 0.44 -0.46 -0.06 -0.07 -0.10 -0.04 -0.05 -0.05 -0.03 -0.05 0.01 -0.00 -0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.04 -0.11 -0.12 -0.02 -0.03 -0.13 0.03 -0.13 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.20 -0.07 0.22 0.00 0.01 0.00 0.00 0.00 0.00 0.25 0.03 0.08 0.01 0.01 0.00 0.22 0.06 0.18 -0.04 -0.05 0.19 0.00 0.02 0.01 0.00 0.01 -0.02 0.01 0.02 0.02 0.01 0.01 0.02 0.01 0.02 -0.00 -0.51 -0.01 -0.25 0.00 -0.00 -0.00 -0.54 -0.15 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 -0.02 -0.03 0.04 0.00 0.00 0.00 0.01 -0.02 -0.01 0.05 0.10 -0.32 -0.10 -0.15 0.13 0.01 -0.01 0.23 0.00 -0.00 0.00 0.01 0.03 -0.19 0.14 0.21 -0.20 0.00 -0.00 0.00 -0.08 -0.15 0.34 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.17 0.24 0.02 0.03 -0.03 0.01 -0.02 0.02 -0.00 0.04 0.10 0.03 -0.07 0.06 -0.03 -0.23 -0.28 -0.14 0.12 0.16 -0.04 -0.26 -0.34 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.13 -0.17 -0.10 0.17 0.22 0.02 0.19 0.23 0.23 0.00 -0.00 0.00 -0.15 -0.18 -0.19 -0.18 -0.23 -0.05 -0.00 -0.00 -0.00 0.08 0.09 0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.03 -0.00 -0.03 -0.01 0.04 -0.02 -0.02 0.01 0.02 0.00 -0.03 0.02 0.02 -0.21 -0.23 -0.44 0.13 0.14 0.29 0.16 0.23 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.04 -0.05 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 -0.07 0.04 -0.13 -0.27 -0.15 0.40 0.47 0.66 0.20 0.02 -0.02 0.04 -0.06 -0.07 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.03 -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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 0.07 -0.19 -0.04 -0.02 0.05 0.03 0.04 0.01 -0.14 0.11 -0.28 0.54 0.62 0.39 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -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 -0.04 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.46 -0.28 0.78 -0.04 -0.02 0.06 0.09 0.13 0.04 -0.08 0.07 -0.16 0.10 0.11 0.07 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 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 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.84 -0.20 0.49 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.05 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.46 -0.23 0.69 -0.28 -0.40 -0.13 0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.05 0.01 -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 0.06 -0.04 0.11 -0.00 -0.00 0.00 0.01 0.01 0.00 0.36 -0.35 0.77 0.21 0.24 0.14 0.03 0.05 -0.05 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 -0.06 -0.01 -0.01 -0.01 0.33 0.50 -0.55 0.01 0.02 -0.02 0.10 0.06 0.56 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 0.00 -0.23 -0.35 0.38 -0.06 -0.09 0.10 0.14 0.09 0.79 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.04 0.05 -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 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.07 -0.07 -0.41 -0.61 0.66 -0.02 -0.01 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.06 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.36 -0.37 0.47 -0.00 0.00 -0.00 0.02 -0.34 0.62 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.36 0.37 -0.48 0.00 -0.00 0.00 0.02 -0.34 0.61 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 371.02153 0.99989 -0.0143 0.00423 0.01433 0.99988 -0.00628 -0.00414 0.00634 0.99997 asymmetric 1 0.01140 0.00781 0.00616 0.23750 0.16265 0.12839 621937.2 16.75 29.68 36.29 40.23 58.88 85.89 104.67 122.18 151.55 186.48 219.02 241.94 246.95 275.02 312.81 315.20 366.02 470.49 502.00 509.59 526.79 557.95 575.05 602.41 619.73 661.11 752.58 766.96 798.29 834.75 840.12 876.09 921.76 951.12 990.45 999.42 1039.36 1052.02 1106.87 1171.06 1182.30 1221.41 1236.81 1269.31 1299.60 1315.17 1391.17 1400.47 1420.12 1467.93 1479.26 1490.01 1500.56 1529.66 1576.34 1592.46 1596.19 1618.60 1648.15 1675.21 1692.41 1728.50 1768.13 1791.91 1838.05 1862.62 1871.20 1882.11 1901.62 1924.61 1945.28 1960.82 1978.83 2007.03 2024.79 2037.64 2043.99 2068.60 2109.91 2145.90 2166.51 2193.50 2213.65 2296.25 2343.69 4410.77 4431.15 4440.95 4456.81 4491.91 4539.61 4598.86 4620.70 4625.61 4668.93 4674.59 0.236883 0.257773 0.258717 0.181802 -2061.416478 -2061.395589 -2061.394645 -2061.471560 161.755 75.787 161.881 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.426 159.978 69.825 82.829 1 0.593 1.987 7.709 2 0.593 1.986 6.573 3 0.593 1.985 6.174 4 0.593 1.984 5.969 5 0.594 1.981 5.214 6 0.597 1.974 4.467 7 0.599 1.967 4.078 8 0.601 1.960 3.774 9 0.605 1.945 3.353 10 0.612 1.924 2.952 11 0.619 1.900 2.644 12 0.625 1.882 2.456 13 0.626 1.877 2.417 14 0.634 1.852 2.217 15 0.646 1.815 1.981 16 0.647 1.812 1.967 17 0.665 1.755 1.700 18 0.711 1.622 1.275 19 0.726 1.577 1.171 20 0.730 1.567 1.148 21 0.739 1.542 1.096 22 0.756 1.496 1.009 23 0.766 1.471 0.964 24 0.782 1.430 0.896 25 0.792 1.403 0.856 26 0.817 1.340 0.768 27 0.878 1.199 0.603 28 0.888 1.177 0.580 29 0.910 1.129 0.534 30 0.937 1.074 0.485 31 0.941 1.066 0.478 32 0.968 1.013 0.435 0.238168e-83 -83.623116 -192.549341 0.216556e+26 25.335571 58.337308 0.688006e-99 -99.162408 -228.329882 1 0.177991e+02 1.250399 2.879150 2 0.100417e+02 1.001807 2.306745 3 0.821033e+01 0.914360 2.105393 4 0.740554e+01 0.869556 2.002228 5 0.505557e+01 0.703770 1.620491 6 0.345942e+01 0.539004 1.241102 7 0.283387e+01 0.452380 1.041644 8 0.242319e+01 0.384387 0.885083 9 0.194627e+01 0.289203 0.665915 10 0.157306e+01 0.196746 0.453024 11 0.133113e+01 0.124219 0.286026 12 0.119917e+01 0.078880 0.181628 13 0.117349e+01 0.069478 0.159980 14 0.104660e+01 0.019780 0.045544 15 0.910774e+00 -0.040589 -0.093460 16 0.903258e+00 -0.044188 -0.101747 17 0.765594e+00 -0.116002 -0.267104 18 0.572433e+00 -0.242276 -0.557860 19 0.529160e+00 -0.276413 -0.636465 20 0.519495e+00 -0.284418 -0.654898 21 0.498553e+00 -0.302289 -0.696046 22 0.463681e+00 -0.333781 -0.768559 23 0.446057e+00 -0.350610 -0.807309 24 0.419788e+00 -0.376970 -0.868006 25 0.404284e+00 -0.393314 -0.905638 26 0.370319e+00 -0.431424 -0.993391 27 0.307718e+00 -0.511848 -1.178573 28 0.299162e+00 -0.524094 -1.206772 29 0.281528e+00 -0.550478 -1.267523 30 0.262599e+00 -0.580707 -1.337127 31 0.259945e+00 -0.585119 -1.347287 32 0.242972e+00 -0.614444 -1.414810 0.625575e+10 9.796279 22.556766 1 0.183062e+02 1.262597 2.907238 2 0.105541e+02 1.023422 2.356517 3 0.872554e+01 0.940792 2.166254 4 0.792240e+01 0.898857 2.069694 5 0.558024e+01 0.746653 1.719232 6 0.399537e+01 0.601557 1.385136 7 0.337764e+01 0.528614 1.217178 8 0.297423e+01 0.473375 1.089986 9 0.250947e+01 0.399582 0.920071 10 0.215061e+01 0.332562 0.765753 11 0.192193e+01 0.283739 0.653332 12 0.179923e+01 0.255087 0.587360 13 0.177557e+01 0.249337 0.574120 14 0.165990e+01 0.220082 0.506757 15 0.153899e+01 0.187237 0.431129 16 0.153241e+01 0.185376 0.426843 17 0.141440e+01 0.150573 0.346708 18 0.126005e+01 0.100389 0.231153 19 0.122802e+01 0.089205 0.205401 20 0.122102e+01 0.086724 0.199690 21 0.120608e+01 0.081378 0.187379 22 0.118191e+01 0.072584 0.167131 23 0.117005e+01 0.068204 0.157046 24 0.115286e+01 0.061775 0.142243 25 0.114300e+01 0.058045 0.133654 26 0.112220e+01 0.050071 0.115293 27 0.108710e+01 0.036271 0.083516 28 0.108266e+01 0.034494 0.079425 29 0.107381e+01 0.030928 0.071213 30 0.106476e+01 0.027253 0.062753 31 0.106353e+01 0.026752 0.061598 32 0.105591e+01 0.023627 0.054402 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.123236e+08 7.090739 16.327030 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6533618 1.965E-9 7.255E-6 0.2368834 0.2577731 -2061.3955887 -2061.3946445 -2061.4715596 -3.1803401,-1.3249362,4.5052763,-1.2847163,1.7482402,2.0165997 C01 [X(C13H11Cl2F4N3O1)] 0.3567953 -0.358847 -0.8855637 -0.0721981 0.0288467 0.0335934 0.0233854 -0.1172083 -0.0562021 0.0593452 -0.0735251 -0.7466307 -0.3169667 0.3717309 0.1682166 0.3472619 -0.5424574 -0.2200268 0.1535615 -0.2186812 -0.1822165 -0.8758725 0.2295891 -0.0090181 0.4686208 -0.6430994 -0.0061223 0.0919814 -0.0193213 -0.2765652 -0.5002022 -0.0141192 -0.0955232 -0.0614128 -0.3235329 0.0223157 0.0216468 0.1675936 -0.8210058 -0.3961993 0.0067623 -0.1718923 -0.0290925 -0.3029859 0.013429 -0.3591206 0.0457948 -0.8076906 -0.5098327 0.2746377 -0.0763079 0.217753 -0.7074327 0.0581226 -0.0273682 -0.0352023 -0.2588639 -1.5991144 -0.3652235 0.1137089 -0.6704268 -0.6970514 0.0380579 0.2149575 0.0357591 -0.4509552 -0.2595046 -0.1656633 0.1841172 -0.1443407 -0.206984 0.0545077 0.3797287 0.1303383 -0.4290949 -0.5617162 -0.052155 0.0973691 0.1184314 -0.2155635 -0.033893 -0.1057494 -0.071283 -0.0812263 -0.4861489 -0.0368642 0.0506733 -0.0342984 -0.4014492 0.1376263 0.1498349 0.2454888 -0.5295033 0.108782 -0.1406702 0.008849 -0.06423 0.0894421 0.0070376 -0.0012119 0.0228745 -0.0315556 0.2721407 0.2654473 -0.1602961 0.1828217 0.3125894 -0.0319424 -0.2987999 -0.145455 0.4002904 0.8220734 0.2223054 0.0571604 0.4578409 0.4510653 0.0238885 0.2261628 0.0578044 0.1989961 -0.0617738 -0.0656205 -0.0042543 -0.0545046 0.0524034 -0.0115416 -0.0887096 0.0661283 -0.2966705 0.0183653 -0.0931471 -0.0748606 -0.0733692 0.0831752 0.1114268 -0.0329907 0.0312998 1.0859619 -0.0178656 -0.0511723 -0.0263555 -0.0468128 -0.0351889 0.0390962 0.0016595 0.0225819 0.0515147 2.1490681 -0.0900205 -0.0932424 -0.1643722 1.1099393 -0.0962456 -0.4880113 -0.2319684 1.2677514 -0.1466478 0.1012749 0.1117681 0.0984566 -0.2036539 -0.161871 0.1165527 -0.1724535 -0.3005824 -0.1744187 0.1170319 0.0273616 0.1240294 -0.2541021 -0.0404795 0.0159727 -0.0218167 0.0128359 0.4419005 0.2148728 -0.2706854 0.0095655 0.0862198 -0.0666177 -0.275878 -0.1514812 0.3128905 0.4193049 -0.5932907 -0.2391215 -0.5749416 0.7728328 0.3157816 -0.2455137 0.3422935 0.2636292 0.9713548 -0.254179 0.1983337 -0.1192946 1.0298097 -0.0786727 0.374993 -0.0025596 1.1084735 0.3332424 -0.1688695 0.0520971 -0.1335384 0.1565079 -0.1754833 0.0472813 -0.1818319 0.3017282 0.0352284 0.0005415 0.0489456 -0.0075859 -0.0077611 0.0331845 0.0402644 -0.0157827 0.005118 -0.0580683 -0.0075961 -0.0525617 -0.0291866 0.0981596 0.0596711 -0.0055683 0.0253875 0.0038366 0.0124231 0.0011402 0.0810327 0.0725561 -0.0954244 -0.0512812 0.0624616 0.0245613 0.0374279 0.055018 -0.0169179 0.0138392 -0.0283004 0.0870358 -0.0207017 0.0121468 0.0262819 -0.0174168 -0.0365167 0.0711014 0.0162437 -0.0156344 -0.0269513 -0.0337409 -0.0033078 -0.065996 0.0432748 0.0852143 0.0662901 -0.0245257 0.0644597 0.0472979 0.039879 -0.0401824 0.0495587 0.0259527 0.1026946 0.0420771 -0.0185024 0.0411495 0.0795902 0.022357 -0.0181099 0.0245648 0.0618353 0.1084142 0.035078 0.0143659 0.0260877 0.0964318 -0.0135769 0.0140763 -0.0207366 -0.0033393 0.1063696 0.0525653 -0.0054712 0.0392023 0.1172511 0.0581736 0.0012935 0.0611175 0.036526 -0.0518227 -0.0033743 0.0511447 -0.0624338 0.0086432 0.012082 0.0110961 -0.0172995 -0.0116526 0.0832747 0.0175906 -0.006202 0.0221541 0.102452 0.0517614 -0.0044951 0.0659651 0.0269266 192.958804|-27.1282835|198.1602684|-13.8120613|-0.8491202|197.5658231 0.000000607 -0.000001774 -0.000010508 -0.000004514 0.000006900 0.000003858 -0.000006752 0.000009893 -0.000000649 0.000004355 -0.000000222 0.000004443 -0.000001140 -0.000000179 -0.000001886 0.000001990 -0.000003230 0.000000753 0.000015949 0.000006499 -0.000003989 -0.000011180 0.000022630 0.000001340 -0.000002643 -0.000014403 0.000002399 -0.000004846 0.000001037 0.000010145 0.000008258 -0.000005644 0.000007004 0.000003818 0.000004446 0.000016483 -0.000021759 -0.000001973 -0.000003261 -0.000000295 0.000000193 -0.000015420 0.000011161 -0.000011894 0.000006311 0.000002425 -0.000004869 0.000007518 -0.000004868 -0.000021163 -0.000003716 -0.000010475 0.000014139 -0.000005966 -0.000002059 0.000002973 0.000005685 0.000013651 -0.000013844 -0.000016769 0.000001146 0.000000038 0.000000576 -0.000000814 0.000011274 0.000011168 0.000005542 0.000007722 -0.000002583 -0.000001228 0.000000613 -0.000003807 -0.000000421 -0.000000932 -0.000005139 -0.000002478 -0.000003259 -0.000007026 0.000001606 -0.000000989 0.000001749 0.000003665 -0.000000727 0.000000289 0.000000309 -0.000001032 0.000001586 0.000001719 -0.000002224 0.000000671 0.000001035 -0.000000073 0.000000171 -0.000004740 0.000000608 0.000001276 0.000003820 -0.000000880 -0.000004731 -0.000000846 0.000000346 0.000002024 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF4/opt-b #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 tetraconazole CONF4 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2365.9948951819 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 -0.0430690749 0.000000 5.398164 0.000000 6.252855 8.856520 0.000000 4.369748 7.613187 2.181347 0.000000 7.083599 7.988602 2.788124 3.542225 0.000000 5.466655 6.569472 3.540744 2.773861 2.204257 0.000000 4.903014 6.694008 2.252515 2.259928 2.773336 2.773877 0.000000 4.486467 6.520935 5.923501 5.489143 7.135445 6.766201 4.419083 0.000000 5.689844 7.187550 5.810998 5.876803 6.968597 7.015528 4.433374 1.359472 0.000000 5.954796 6.340900 7.762898 7.440826 8.517591 8.214656 6.018991 2.194455 2.263278 0.000000 3.102370 6.081070 3.990837 3.055563 5.187355 4.490743 2.460906 2.509635 3.196447 4.448080 0.000000 3.532605 6.740359 5.077000 4.353900 6.592893 6.037496 3.823081 1.453602 2.453761 3.609822 1.549651 0.000000 4.538193 6.875948 2.859105 2.812789 4.160030 4.119462 1.452964 3.135924 3.169544 4.939592 1.531828 2.531463 0.000000 2.757220 4.564669 4.928706 3.779113 5.361101 4.309660 2.932512 2.936855 3.719240 4.277231 1.517368 2.520090 2.560986 0.000000 1.766697 4.005956 5.911029 4.341680 6.244574 4.762987 4.062941 3.811612 4.841405 4.963998 2.546849 3.285392 3.827611 1.400442 0.000000 4.030343 4.013828 5.325062 4.588861 5.203683 4.435604 3.098171 3.285380 3.681992 4.014961 2.548963 3.417056 2.966433 1.399095 2.381671 0.000000 5.226672 7.571477 1.376013 1.380535 2.370490 2.367429 1.333847 5.452041 5.543959 7.226223 3.234678 4.595382 2.387018 3.865381 4.748951 4.272277 0.000000 2.696947 2.716791 7.011231 5.460080 6.886805 5.277910 5.026722 4.753148 5.722557 5.394302 3.839578 4.516264 4.978739 2.449038 1.391598 2.777470 5.759212 0.000000 4.535491 2.727161 6.516245 5.660936 5.944925 4.981480 4.270681 4.329029 4.759333 4.513987 3.836531 4.608754 4.337773 2.442700 2.769910 1.389357 5.366209 2.418453 0.000000 4.712403 5.976044 7.137110 6.533899 8.073298 7.531380 5.425171 1.351452 2.211845 1.320499 3.479337 2.532242 4.293496 3.371518 3.922257 3.510834 6.526586 4.531863 4.167519 0.000000 3.994705 1.753954 7.259838 6.021985 6.738667 5.366175 5.095392 4.954794 5.671589 5.179232 4.327231 5.047805 5.166692 2.810726 2.390659 2.394270 6.009723 1.389190 1.390042 4.626865 0.000000 6.033112 7.639638 2.361196 2.357917 1.357286 1.357673 2.373450 6.732029 6.805793 8.326029 4.492164 5.961609 3.740479 4.729173 5.439107 4.902786 1.540132 6.184844 5.712427 7.685975 6.293788 0.000000 6.394833 7.041802 6.991414 7.031490 7.847578 7.876113 5.435204 2.093681 1.324320 1.360415 4.238657 3.491425 4.314452 4.382712 5.378486 4.049149 6.642208 5.999352 4.816487 2.094883 5.739911 7.786990 0.000000 2.650440 6.519881 3.824505 2.427220 5.242955 4.309984 2.739302 3.394326 4.172322 5.412012 1.091161 2.124665 2.125182 2.129355 2.679630 3.368461 3.059573 4.050476 4.539470 4.331590 4.795534 4.309946 5.261496 0.000000 2.917027 6.649308 5.848947 4.786899 7.343573 6.509925 4.612120 2.059938 3.307328 3.921241 2.167064 1.090075 3.459214 2.795288 3.076506 3.881310 5.271726 4.268190 4.883537 2.657276 5.029756 6.577981 4.137189 2.382256 0.000000 4.289912 7.813981 4.866768 4.427557 6.777119 6.454426 4.081660 2.071419 2.659089 4.212850 2.188444 1.092049 2.692760 3.470436 4.274193 4.334457 4.678552 5.559001 5.601060 3.284414 6.106446 6.160749 3.850963 2.511555 1.767246 0.000000 5.243125 6.865860 3.517839 3.839874 4.485575 4.737630 2.031720 2.869135 2.498599 4.337694 2.191942 2.798361 1.086493 2.899862 4.283952 2.853242 3.179796 5.283922 4.185174 3.964258 5.225912 4.367589 3.532301 3.053399 3.833170 2.991637 0.000000 5.037909 7.925389 2.473049 2.809169 4.471893 4.658387 2.091738 3.557659 3.500877 5.511566 2.166518 2.778856 1.091531 3.491859 4.646875 4.039509 2.513625 5.894369 5.417707 4.850276 6.198827 4.017511 4.771585 2.416991 3.699389 2.495149 1.758806 0.000000 4.902917 4.853486 4.960074 4.689555 4.835920 4.551759 2.786054 3.236461 3.216582 3.907064 2.753479 3.549844 2.620311 2.148717 3.370183 1.081843 4.092526 3.859126 2.126377 3.655829 3.366161 4.771831 3.602921 3.702217 4.262595 4.293437 2.168166 3.671776 0.000000 2.812621 2.863057 7.833322 6.109760 7.713072 5.931723 5.958461 5.596928 6.660484 6.190221 4.699130 5.283466 5.927950 3.423666 2.152802 3.858422 6.564734 1.080972 3.400572 5.281039 2.153982 6.922167 6.912414 4.742731 4.854449 6.302998 6.305465 6.784488 4.940098 0.000000 5.617054 2.870451 7.042327 6.433667 6.174384 5.463569 4.806244 4.953085 5.147004 4.779678 4.701245 5.429167 4.961551 3.420291 3.851639 2.153185 5.952186 3.397417 1.081735 4.720468 2.149532 6.166626 5.010121 5.479271 5.798126 6.375316 4.621520 6.046153 2.453462 4.293600 0.000000 4.195288 5.607834 7.655933 6.757638 8.555387 7.745069 5.907510 2.138453 3.239143 2.147898 3.759064 2.861429 4.860164 3.442007 3.587308 3.778184 6.929465 4.067365 4.231734 1.079244 4.355836 8.039619 3.152987 4.436208 2.565642 3.716753 4.715881 5.441776 4.198726 4.645640 4.900336 0.000000 6.547916 8.517580 2.599315 2.595871 2.006221 2.006506 3.302417 7.576056 7.688638 9.281955 5.249581 6.677546 4.549840 5.600884 6.193413 5.912907 2.174975 6.970199 6.719631 8.578467 7.198194 1.092537 8.735211 4.884926 7.233790 6.777272 5.267659 4.634074 5.827513 7.616049 7.212447 8.894931 0.000000 7.430393 7.677163 7.459036 7.752963 8.192628 8.456967 5.989953 3.133978 2.102456 2.152181 5.128588 4.477879 4.961636 5.273555 6.334720 4.757021 7.213272 6.889160 5.442426 3.136446 6.480767 8.296594 1.079274 6.170294 5.186669 4.725344 4.039406 5.372397 4.141861 7.829083 5.445597 4.165569 9.262177 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375017 0.1626521 0.1283901 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65336175402 -2061.65336175 1 2.055477151254e+03 -9.598365954599e+03 3.115283615483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT682.500S Tue Aug 24 14:02:24 2021 GINC-DEPAZ16 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6533618 RMSD=2.682e-09 Dipole=0.3567953,-0.3588471,-0.8855638 Quadrupole=-3.1803395,-1.3249369,4.5052764,-1.2847158,1.7482402,2.0165994 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.1990458991 0.7221503665 -2.8952487503 0 -3.2356764643 3.4361090024 1.3031719197 0 4.1171780562 -1.2475714386 -0.2577960109 0 2.9047405316 -0.0140007935 -1.5869216073 0 4.3300489368 0.8814660253 1.5298058004 0 3.100869304 2.1159066809 0.1792414064 0 2.1410494582 -0.4678694957 0.4910713939 0 -1.6142150802 -2.7309157622 -0.0611073574 0 -1.1214109399 -3.4266529717 0.9977871624 0 -3.2974682391 -2.9044039874 1.3361011201 0 0.1676658583 -1.1346089611 -0.8193775568 0 -0.7600635006 -2.3266083771 -1.165606885 0 1.3017763823 -1.5891780441 0.1045581869 0 -0.6425823676 0.0315311097 -0.2845680881 0 -1.3137590843 0.9117073789 -1.1425004675 0 -0.8151841461 0.2414761358 1.0878744397 0 3.2152398968 -0.2083812125 -0.2558754141 0 -2.1049833026 1.9567730821 -0.6752241165 0 -1.6017839117 1.2713435745 1.5888190685 0 -2.9096009929 -2.4223566249 0.1695220483 0 -2.2402563604 2.1253432539 0.6970488315 0 3.9448278121 1.0541454172 0.2398396907 0 -2.1702691343 -3.5067080209 1.8023436245 0 0.6256842997 -0.8305050831 -1.761912721 0 -1.4116583181 -2.0434650859 -1.9923578713 0 -0.1738150682 -3.1941603484 -1.4758267093 0 0.9365148134 -2.0101841456 1.0371917107 0 1.9079042484 -2.3511614133 -0.3888287763 0 -0.3216369563 -0.4142157867 1.792759652 0 -2.6033434626 2.6207724139 -1.3674981844 0 -1.7178640221 1.4094830298 2.6553996004 0 -3.5096615006 -1.8574723487 -0.527329103 0 4.8230897913 1.2510939233 -0.3794368349 0 -2.1198562992 -4.020429361 2.7501735008 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF4/opt-b #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 tetraconazole CONF4 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2365.9948951819 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 -0.0430690749 0.000000 5.398164 0.000000 6.252855 8.856520 0.000000 4.369748 7.613187 2.181347 0.000000 7.083599 7.988602 2.788124 3.542225 0.000000 5.466655 6.569472 3.540744 2.773861 2.204257 0.000000 4.903014 6.694008 2.252515 2.259928 2.773336 2.773877 0.000000 4.486467 6.520935 5.923501 5.489143 7.135445 6.766201 4.419083 0.000000 5.689844 7.187550 5.810998 5.876803 6.968597 7.015528 4.433374 1.359472 0.000000 5.954796 6.340900 7.762898 7.440826 8.517591 8.214656 6.018991 2.194455 2.263278 0.000000 3.102370 6.081070 3.990837 3.055563 5.187355 4.490743 2.460906 2.509635 3.196447 4.448080 0.000000 3.532605 6.740359 5.077000 4.353900 6.592893 6.037496 3.823081 1.453602 2.453761 3.609822 1.549651 0.000000 4.538193 6.875948 2.859105 2.812789 4.160030 4.119462 1.452964 3.135924 3.169544 4.939592 1.531828 2.531463 0.000000 2.757220 4.564669 4.928706 3.779113 5.361101 4.309660 2.932512 2.936855 3.719240 4.277231 1.517368 2.520090 2.560986 0.000000 1.766697 4.005956 5.911029 4.341680 6.244574 4.762987 4.062941 3.811612 4.841405 4.963998 2.546849 3.285392 3.827611 1.400442 0.000000 4.030343 4.013828 5.325062 4.588861 5.203683 4.435604 3.098171 3.285380 3.681992 4.014961 2.548963 3.417056 2.966433 1.399095 2.381671 0.000000 5.226672 7.571477 1.376013 1.380535 2.370490 2.367429 1.333847 5.452041 5.543959 7.226223 3.234678 4.595382 2.387018 3.865381 4.748951 4.272277 0.000000 2.696947 2.716791 7.011231 5.460080 6.886805 5.277910 5.026722 4.753148 5.722557 5.394302 3.839578 4.516264 4.978739 2.449038 1.391598 2.777470 5.759212 0.000000 4.535491 2.727161 6.516245 5.660936 5.944925 4.981480 4.270681 4.329029 4.759333 4.513987 3.836531 4.608754 4.337773 2.442700 2.769910 1.389357 5.366209 2.418453 0.000000 4.712403 5.976044 7.137110 6.533899 8.073298 7.531380 5.425171 1.351452 2.211845 1.320499 3.479337 2.532242 4.293496 3.371518 3.922257 3.510834 6.526586 4.531863 4.167519 0.000000 3.994705 1.753954 7.259838 6.021985 6.738667 5.366175 5.095392 4.954794 5.671589 5.179232 4.327231 5.047805 5.166692 2.810726 2.390659 2.394270 6.009723 1.389190 1.390042 4.626865 0.000000 6.033112 7.639638 2.361196 2.357917 1.357286 1.357673 2.373450 6.732029 6.805793 8.326029 4.492164 5.961609 3.740479 4.729173 5.439107 4.902786 1.540132 6.184844 5.712427 7.685975 6.293788 0.000000 6.394833 7.041802 6.991414 7.031490 7.847578 7.876113 5.435204 2.093681 1.324320 1.360415 4.238657 3.491425 4.314452 4.382712 5.378486 4.049149 6.642208 5.999352 4.816487 2.094883 5.739911 7.786990 0.000000 2.650440 6.519881 3.824505 2.427220 5.242955 4.309984 2.739302 3.394326 4.172322 5.412012 1.091161 2.124665 2.125182 2.129355 2.679630 3.368461 3.059573 4.050476 4.539470 4.331590 4.795534 4.309946 5.261496 0.000000 2.917027 6.649308 5.848947 4.786899 7.343573 6.509925 4.612120 2.059938 3.307328 3.921241 2.167064 1.090075 3.459214 2.795288 3.076506 3.881310 5.271726 4.268190 4.883537 2.657276 5.029756 6.577981 4.137189 2.382256 0.000000 4.289912 7.813981 4.866768 4.427557 6.777119 6.454426 4.081660 2.071419 2.659089 4.212850 2.188444 1.092049 2.692760 3.470436 4.274193 4.334457 4.678552 5.559001 5.601060 3.284414 6.106446 6.160749 3.850963 2.511555 1.767246 0.000000 5.243125 6.865860 3.517839 3.839874 4.485575 4.737630 2.031720 2.869135 2.498599 4.337694 2.191942 2.798361 1.086493 2.899862 4.283952 2.853242 3.179796 5.283922 4.185174 3.964258 5.225912 4.367589 3.532301 3.053399 3.833170 2.991637 0.000000 5.037909 7.925389 2.473049 2.809169 4.471893 4.658387 2.091738 3.557659 3.500877 5.511566 2.166518 2.778856 1.091531 3.491859 4.646875 4.039509 2.513625 5.894369 5.417707 4.850276 6.198827 4.017511 4.771585 2.416991 3.699389 2.495149 1.758806 0.000000 4.902917 4.853486 4.960074 4.689555 4.835920 4.551759 2.786054 3.236461 3.216582 3.907064 2.753479 3.549844 2.620311 2.148717 3.370183 1.081843 4.092526 3.859126 2.126377 3.655829 3.366161 4.771831 3.602921 3.702217 4.262595 4.293437 2.168166 3.671776 0.000000 2.812621 2.863057 7.833322 6.109760 7.713072 5.931723 5.958461 5.596928 6.660484 6.190221 4.699130 5.283466 5.927950 3.423666 2.152802 3.858422 6.564734 1.080972 3.400572 5.281039 2.153982 6.922167 6.912414 4.742731 4.854449 6.302998 6.305465 6.784488 4.940098 0.000000 5.617054 2.870451 7.042327 6.433667 6.174384 5.463569 4.806244 4.953085 5.147004 4.779678 4.701245 5.429167 4.961551 3.420291 3.851639 2.153185 5.952186 3.397417 1.081735 4.720468 2.149532 6.166626 5.010121 5.479271 5.798126 6.375316 4.621520 6.046153 2.453462 4.293600 0.000000 4.195288 5.607834 7.655933 6.757638 8.555387 7.745069 5.907510 2.138453 3.239143 2.147898 3.759064 2.861429 4.860164 3.442007 3.587308 3.778184 6.929465 4.067365 4.231734 1.079244 4.355836 8.039619 3.152987 4.436208 2.565642 3.716753 4.715881 5.441776 4.198726 4.645640 4.900336 0.000000 6.547916 8.517580 2.599315 2.595871 2.006221 2.006506 3.302417 7.576056 7.688638 9.281955 5.249581 6.677546 4.549840 5.600884 6.193413 5.912907 2.174975 6.970199 6.719631 8.578467 7.198194 1.092537 8.735211 4.884926 7.233790 6.777272 5.267659 4.634074 5.827513 7.616049 7.212447 8.894931 0.000000 7.430393 7.677163 7.459036 7.752963 8.192628 8.456967 5.989953 3.133978 2.102456 2.152181 5.128588 4.477879 4.961636 5.273555 6.334720 4.757021 7.213272 6.889160 5.442426 3.136446 6.480767 8.296594 1.079274 6.170294 5.186669 4.725344 4.039406 5.372397 4.141861 7.829083 5.445597 4.165569 9.262177 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375017 0.1626521 0.1283901 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65336175402 -2061.65336175 1 2.055477151254e+03 -9.598365954599e+03 3.115283615483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 4.9887 248.53 0.0050 0.000 93 96 -0.38974 94 95 0.56496 94 96 0.11826 -2061.47002960 2 Singlet-A 5.5396 223.81 0.1033 0.000 93 95 0.32393 94 95 -0.14069 94 96 0.60162 3 Singlet-A 5.7111 217.09 0.0001 0.000 94 97 -0.19052 94 98 0.66416 4 Singlet-A 5.8323 212.58 0.0063 0.000 92 95 0.66611 92 96 -0.15233 93 95 0.16923 5 Singlet-A 5.8725 211.13 0.0025 0.000 92 95 0.15162 92 96 0.66683 93 96 0.15578 6 Singlet-A 5.9106 209.77 0.0103 0.000 94 97 0.66304 94 98 0.19424 7 Singlet-A 6.0299 205.61 0.0036 0.000 91 95 0.23041 91 96 -0.15990 91 97 0.60667 91 98 0.13656 91 99 -0.15023 8 Singlet-A 6.0462 205.06 0.0028 0.000 93 97 -0.17458 93 98 0.65400 9 Singlet-A 6.1637 201.15 0.0202 0.000 91 95 0.63428 91 97 -0.18695 93 95 -0.16936 10 Singlet-A 6.1921 200.23 0.1506 0.000 87 95 0.11662 91 95 0.18710 91 96 0.22692 92 95 -0.11096 93 95 0.44749 93 96 -0.19560 94 95 -0.16219 94 96 -0.25921 94 99 -0.14810 PT38596.600S Tue Aug 24 14:29:32 2021 GINC-DEPAZ16 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6533618 RMSD=2.807e-09 PG=C01[X(C13H11Cl2F4N3O1)] 0 -1.1990458991 0.7221503665 -2.8952487503 0 -3.2356764643 3.4361090024 1.3031719197 0 4.1171780562 -1.2475714386 -0.2577960109 0 2.9047405316 -0.0140007935 -1.5869216073 0 4.3300489368 0.8814660253 1.5298058004 0 3.100869304 2.1159066809 0.1792414064 0 2.1410494582 -0.4678694957 0.4910713939 0 -1.6142150802 -2.7309157622 -0.0611073574 0 -1.1214109399 -3.4266529717 0.9977871624 0 -3.2974682391 -2.9044039874 1.3361011201 0 0.1676658583 -1.1346089611 -0.8193775568 0 -0.7600635006 -2.3266083771 -1.165606885 0 1.3017763823 -1.5891780441 0.1045581869 0 -0.6425823676 0.0315311097 -0.2845680881 0 -1.3137590843 0.9117073789 -1.1425004675 0 -0.8151841461 0.2414761358 1.0878744397 0 3.2152398968 -0.2083812125 -0.2558754141 0 -2.1049833026 1.9567730821 -0.6752241165 0 -1.6017839117 1.2713435745 1.5888190685 0 -2.9096009929 -2.4223566249 0.1695220483 0 -2.2402563604 2.1253432539 0.6970488315 0 3.9448278121 1.0541454172 0.2398396907 0 -2.1702691343 -3.5067080209 1.8023436245 0 0.6256842997 -0.8305050831 -1.761912721 0 -1.4116583181 -2.0434650859 -1.9923578713 0 -0.1738150682 -3.1941603484 -1.4758267093 0 0.9365148134 -2.0101841456 1.0371917107 0 1.9079042484 -2.3511614133 -0.3888287763 0 -0.3216369563 -0.4142157867 1.792759652 0 -2.6033434626 2.6207724139 -1.3674981844 0 -1.7178640221 1.4094830298 2.6553996004 0 -3.5096615006 -1.8574723487 -0.527329103 0 4.8230897913 1.2510939233 -0.3794368349 0 -2.1198562992 -4.020429361 2.7501735008 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF4/opt-b #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 tetraconazole CONF4 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1012 A 1012 1489 1150 94 94 2365.9948951819 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 -0.0430690749 0.000000 5.398164 0.000000 6.252855 8.856520 0.000000 4.369748 7.613187 2.181347 0.000000 7.083599 7.988602 2.788124 3.542225 0.000000 5.466655 6.569472 3.540744 2.773861 2.204257 0.000000 4.903014 6.694008 2.252515 2.259928 2.773336 2.773877 0.000000 4.486467 6.520935 5.923501 5.489143 7.135445 6.766201 4.419083 0.000000 5.689844 7.187550 5.810998 5.876803 6.968597 7.015528 4.433374 1.359472 0.000000 5.954796 6.340900 7.762898 7.440826 8.517591 8.214656 6.018991 2.194455 2.263278 0.000000 3.102370 6.081070 3.990837 3.055563 5.187355 4.490743 2.460906 2.509635 3.196447 4.448080 0.000000 3.532605 6.740359 5.077000 4.353900 6.592893 6.037496 3.823081 1.453602 2.453761 3.609822 1.549651 0.000000 4.538193 6.875948 2.859105 2.812789 4.160030 4.119462 1.452964 3.135924 3.169544 4.939592 1.531828 2.531463 0.000000 2.757220 4.564669 4.928706 3.779113 5.361101 4.309660 2.932512 2.936855 3.719240 4.277231 1.517368 2.520090 2.560986 0.000000 1.766697 4.005956 5.911029 4.341680 6.244574 4.762987 4.062941 3.811612 4.841405 4.963998 2.546849 3.285392 3.827611 1.400442 0.000000 4.030343 4.013828 5.325062 4.588861 5.203683 4.435604 3.098171 3.285380 3.681992 4.014961 2.548963 3.417056 2.966433 1.399095 2.381671 0.000000 5.226672 7.571477 1.376013 1.380535 2.370490 2.367429 1.333847 5.452041 5.543959 7.226223 3.234678 4.595382 2.387018 3.865381 4.748951 4.272277 0.000000 2.696947 2.716791 7.011231 5.460080 6.886805 5.277910 5.026722 4.753148 5.722557 5.394302 3.839578 4.516264 4.978739 2.449038 1.391598 2.777470 5.759212 0.000000 4.535491 2.727161 6.516245 5.660936 5.944925 4.981480 4.270681 4.329029 4.759333 4.513987 3.836531 4.608754 4.337773 2.442700 2.769910 1.389357 5.366209 2.418453 0.000000 4.712403 5.976044 7.137110 6.533899 8.073298 7.531380 5.425171 1.351452 2.211845 1.320499 3.479337 2.532242 4.293496 3.371518 3.922257 3.510834 6.526586 4.531863 4.167519 0.000000 3.994705 1.753954 7.259838 6.021985 6.738667 5.366175 5.095392 4.954794 5.671589 5.179232 4.327231 5.047805 5.166692 2.810726 2.390659 2.394270 6.009723 1.389190 1.390042 4.626865 0.000000 6.033112 7.639638 2.361196 2.357917 1.357286 1.357673 2.373450 6.732029 6.805793 8.326029 4.492164 5.961609 3.740479 4.729173 5.439107 4.902786 1.540132 6.184844 5.712427 7.685975 6.293788 0.000000 6.394833 7.041802 6.991414 7.031490 7.847578 7.876113 5.435204 2.093681 1.324320 1.360415 4.238657 3.491425 4.314452 4.382712 5.378486 4.049149 6.642208 5.999352 4.816487 2.094883 5.739911 7.786990 0.000000 2.650440 6.519881 3.824505 2.427220 5.242955 4.309984 2.739302 3.394326 4.172322 5.412012 1.091161 2.124665 2.125182 2.129355 2.679630 3.368461 3.059573 4.050476 4.539470 4.331590 4.795534 4.309946 5.261496 0.000000 2.917027 6.649308 5.848947 4.786899 7.343573 6.509925 4.612120 2.059938 3.307328 3.921241 2.167064 1.090075 3.459214 2.795288 3.076506 3.881310 5.271726 4.268190 4.883537 2.657276 5.029756 6.577981 4.137189 2.382256 0.000000 4.289912 7.813981 4.866768 4.427557 6.777119 6.454426 4.081660 2.071419 2.659089 4.212850 2.188444 1.092049 2.692760 3.470436 4.274193 4.334457 4.678552 5.559001 5.601060 3.284414 6.106446 6.160749 3.850963 2.511555 1.767246 0.000000 5.243125 6.865860 3.517839 3.839874 4.485575 4.737630 2.031720 2.869135 2.498599 4.337694 2.191942 2.798361 1.086493 2.899862 4.283952 2.853242 3.179796 5.283922 4.185174 3.964258 5.225912 4.367589 3.532301 3.053399 3.833170 2.991637 0.000000 5.037909 7.925389 2.473049 2.809169 4.471893 4.658387 2.091738 3.557659 3.500877 5.511566 2.166518 2.778856 1.091531 3.491859 4.646875 4.039509 2.513625 5.894369 5.417707 4.850276 6.198827 4.017511 4.771585 2.416991 3.699389 2.495149 1.758806 0.000000 4.902917 4.853486 4.960074 4.689555 4.835920 4.551759 2.786054 3.236461 3.216582 3.907064 2.753479 3.549844 2.620311 2.148717 3.370183 1.081843 4.092526 3.859126 2.126377 3.655829 3.366161 4.771831 3.602921 3.702217 4.262595 4.293437 2.168166 3.671776 0.000000 2.812621 2.863057 7.833322 6.109760 7.713072 5.931723 5.958461 5.596928 6.660484 6.190221 4.699130 5.283466 5.927950 3.423666 2.152802 3.858422 6.564734 1.080972 3.400572 5.281039 2.153982 6.922167 6.912414 4.742731 4.854449 6.302998 6.305465 6.784488 4.940098 0.000000 5.617054 2.870451 7.042327 6.433667 6.174384 5.463569 4.806244 4.953085 5.147004 4.779678 4.701245 5.429167 4.961551 3.420291 3.851639 2.153185 5.952186 3.397417 1.081735 4.720468 2.149532 6.166626 5.010121 5.479271 5.798126 6.375316 4.621520 6.046153 2.453462 4.293600 0.000000 4.195288 5.607834 7.655933 6.757638 8.555387 7.745069 5.907510 2.138453 3.239143 2.147898 3.759064 2.861429 4.860164 3.442007 3.587308 3.778184 6.929465 4.067365 4.231734 1.079244 4.355836 8.039619 3.152987 4.436208 2.565642 3.716753 4.715881 5.441776 4.198726 4.645640 4.900336 0.000000 6.547916 8.517580 2.599315 2.595871 2.006221 2.006506 3.302417 7.576056 7.688638 9.281955 5.249581 6.677546 4.549840 5.600884 6.193413 5.912907 2.174975 6.970199 6.719631 8.578467 7.198194 1.092537 8.735211 4.884926 7.233790 6.777272 5.267659 4.634074 5.827513 7.616049 7.212447 8.894931 0.000000 7.430393 7.677163 7.459036 7.752963 8.192628 8.456967 5.989953 3.133978 2.102456 2.152181 5.128588 4.477879 4.961636 5.273555 6.334720 4.757021 7.213272 6.889160 5.442426 3.136446 6.480767 8.296594 1.079274 6.170294 5.186669 4.725344 4.039406 5.372397 4.141861 7.829083 5.445597 4.165569 9.262177 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375017 0.1626521 0.1283901 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= 1012 RedAO= T EigKep= 1.33D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.46D-07 NBFU= 1008 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= 1134 1134 1134 1134 1134 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65633543185 -2061.73894384831 -0.082608416462 -2061.73865505941 0.000288788900 -2061.73979008475 -0.001135025333 -2061.73983848921 -0.000048404461 -2061.73984562072 -0.000007131510 -2061.73984781095 -0.000002190232 -2061.73984787093 -0.000000059979 -2061.73984790163 -0.000000030705 -2061.73984790248 -0.000000000844 -2061.73984790263 -0.000000000153 -2061.73984790259 0.000000000045 -2061.73984790265 -0.000000000062 -2061.73984790 13 2.055059674010e+03 -9.598613255640e+03 3.115861907621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT37268.200S Tue Aug 24 14:55:35 2021 GINC-DEPAZ16 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7398479 RMSD=2.347e-09 Dipole=0.3555401,-0.3346805,-0.8561005 Quadrupole=-3.206054,-1.2563238,4.4623777,-1.2533035,1.8428144,1.9907191 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.1990458991 0.7221503665 -2.8952487503 0 -3.2356764643 3.4361090024 1.3031719197 0 4.1171780562 -1.2475714386 -0.2577960109 0 2.9047405316 -0.0140007935 -1.5869216073 0 4.3300489368 0.8814660253 1.5298058004 0 3.100869304 2.1159066809 0.1792414064 0 2.1410494582 -0.4678694957 0.4910713939 0 -1.6142150802 -2.7309157622 -0.0611073574 0 -1.1214109399 -3.4266529717 0.9977871624 0 -3.2974682391 -2.9044039874 1.3361011201 0 0.1676658583 -1.1346089611 -0.8193775568 0 -0.7600635006 -2.3266083771 -1.165606885 0 1.3017763823 -1.5891780441 0.1045581869 0 -0.6425823676 0.0315311097 -0.2845680881 0 -1.3137590843 0.9117073789 -1.1425004675 0 -0.8151841461 0.2414761358 1.0878744397 0 3.2152398968 -0.2083812125 -0.2558754141 0 -2.1049833026 1.9567730821 -0.6752241165 0 -1.6017839117 1.2713435745 1.5888190685 0 -2.9096009929 -2.4223566249 0.1695220483 0 -2.2402563604 2.1253432539 0.6970488315 0 3.9448278121 1.0541454172 0.2398396907 0 -2.1702691343 -3.5067080209 1.8023436245 0 0.6256842997 -0.8305050831 -1.761912721 0 -1.4116583181 -2.0434650859 -1.9923578713 0 -0.1738150682 -3.1941603484 -1.4758267093 0 0.9365148134 -2.0101841456 1.0371917107 0 1.9079042484 -2.3511614133 -0.3888287763 0 -0.3216369563 -0.4142157867 1.792759652 0 -2.6033434626 2.6207724139 -1.3674981844 0 -1.7178640221 1.4094830298 2.6553996004 0 -3.5096615006 -1.8574723487 -0.527329103 0 4.8230897913 1.2510939233 -0.3794368349 0 -2.1198562992 -4.020429361 2.7501735008