Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF14 gas EM64L-G16RevC.01 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 420.8506 0 1 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2837386/Gau-11766.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837386/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF14/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 triforine_RS CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7705 1.7801 1.7594 1.7786 1.7669 1.7603 1.2036 1.2036 1.4422 1.4403 1.4122 1.4528 1.4472 1.4322 1.4388 1.3572 1.0065 1.4359 1.3582 1.007 1.5182 1.0993 1.091 1.0912 1.0975 1.522 1.1007 1.0896 1.0984 1.09 1.561 1.0942 1.5504 1.0929 1.1036 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 114.4575 120.8787 122.8636 111.0769 115.6087 118.3596 120.9725 120.1096 118.8562 122.0926 119.3793 118.4922 109.0994 111.9833 109.2716 109.7599 108.6716 107.9934 109.8374 109.3153 112.1748 109.2744 108.5707 107.6063 109.6158 111.7635 110.6638 108.9292 107.9508 107.8157 110.0382 112.0835 109.9861 108.9448 108.236 107.4424 113.2891 116.419 106.9242 107.9397 107.5169 104.008 116.2504 110.5203 108.7887 109.4774 106.3828 104.7132 108.4092 109.2431 109.5618 108.5342 111.6986 109.3534 108.7717 108.8256 110.9755 109.1913 109.7755 109.2717 125.0369 123.3289 111.6327 125.1651 123.3188 111.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 54.6587 174.5457 -66.1814 -140.1986 -20.3116 98.9613 -53.7831 67.6105 -172.9326 141.4055 -97.201 22.2559 141.3395 -92.6243 23.0779 -54.7938 71.2424 -173.0554 60.8911 -60.8182 179.5748 -160.5843 77.7064 -41.9006 -60.1813 60.6893 -179.1347 162.5603 -76.5691 43.6069 -112.9508 121.4898 7.0467 22.4394 -103.12 142.4369 -81.4337 148.1366 36.4837 95.678 -34.7516 -146.4046 -1.8801 178.5682 -179.0273 1.4209 96.916 -136.9988 -24.369 -80.8691 45.2162 157.846 0.315 -179.7573 178.1189 -1.9534 -56.2798 -176.1916 66.7098 66.7667 -53.1452 -170.2437 -175.3375 64.7506 -52.348 54.8547 -68.3953 175.0683 -67.7165 169.0335 52.4971 175.4691 52.2191 -64.3174 169.8285 -70.0325 50.1243 -61.4977 58.6413 178.7981 52.5085 172.6475 -67.1957 65.6991 -174.0312 -54.3106 -63.5952 56.6745 176.3951 -177.3103 -57.0406 62.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 1006 638 3016.5997641958 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.69D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 24 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00149 0.00293 0.00348 0.00617 0.00757 0.00868 0.01171 0.01372 0.01388 0.01609 0.01828 0.01892 0.02237 0.02248 0.03139 0.04328 0.04851 0.05065 0.05368 0.05541 0.05625 0.05770 0.05831 0.05896 0.06253 0.06272 0.06320 0.06598 0.07231 0.08041 0.08661 0.08848 0.08879 0.08939 0.08982 0.09054 0.09179 0.09276 0.09563 0.09965 0.10257 0.12582 0.15333 0.15697 0.15996 0.16000 0.16012 0.16637 0.18153 0.19131 0.19474 0.20636 0.20855 0.21511 0.21797 0.21826 0.22028 0.22284 0.23229 0.23578 0.25095 0.25765 0.26046 0.26484 0.26600 0.27662 0.28291 0.28761 0.28957 0.29297 0.29544 0.30158 0.33128 0.33299 0.33387 0.33515 0.33728 0.33763 0.33887 0.34205 0.34367 0.34643 0.34671 0.34690 0.34957 0.35251 0.36086 0.36929 0.37501 0.38677 0.39248 0.40074 0.42746 0.43716 0.46521 0.46670 0.52286 0.53411 0.55034 1.02117 1.03008 -7.13137765e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.41325 3.43386 3.38832 3.42647 3.40840 3.38677 2.29080 2.29285 2.75787 2.75097 2.69653 2.77423 2.76001 2.72811 2.74517 2.58160 1.90640 2.74417 2.57798 1.90739 2.88354 2.07769 2.06322 2.06423 2.07602 2.88821 2.08255 2.05943 2.07899 2.06162 2.98670 2.06283 2.95562 2.06327 2.08763 2.08706 1.98677 2.08698 2.11841 1.94676 2.00856 2.05459 2.11323 2.09481 2.07510 2.11320 2.09051 2.07859 1.90543 1.94143 1.89952 1.92408 1.89828 1.89443 1.91340 1.90042 1.95291 1.91049 1.89533 1.89087 1.91501 1.93983 1.91672 1.90474 1.89481 1.89201 1.91972 1.94903 1.90889 1.90510 1.89629 1.88378 1.96819 2.05639 1.86598 1.88414 1.85696 1.81604 2.01775 1.93967 1.89707 1.91218 1.85761 1.82801 1.89324 1.90432 1.90528 1.89269 1.95416 1.91351 1.90112 1.90521 1.93591 1.90273 1.91576 1.90279 2.17935 2.14656 1.95726 2.17240 2.14981 1.96098 0.97629 3.06596 -1.12759 -2.60435 -0.51467 1.57496 -0.96065 1.15732 -3.04194 2.62877 -1.53645 0.54748 2.48870 -1.58082 0.45384 -1.12573 1.08793 3.12259 1.04724 -1.07992 3.11689 -2.83669 1.31934 -0.76703 -1.03335 1.07493 -3.11476 2.87199 -1.30291 0.79058 -1.97880 2.11080 0.10796 0.37286 -1.82074 2.45961 -1.62144 2.35932 0.41878 1.53114 -0.77129 -2.71182 -0.01467 3.13162 3.11606 -0.02084 1.52019 -2.55541 -0.58804 -1.57571 0.63187 2.59924 0.00631 -3.13611 3.10252 -0.03990 -0.98610 -3.06960 1.15239 1.15150 -0.93200 -2.99320 -3.05653 1.14316 -0.91804 0.96013 -1.18390 3.04911 -1.16923 2.96992 0.91975 3.05495 0.91091 -1.13926 2.92641 -1.26018 0.84125 -1.10314 0.99345 3.09489 0.86500 2.96159 -1.22016 1.13641 -3.04506 -0.96199 -1.11479 0.98693 3.07000 -3.10136 -0.99964 1.08343 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00000 0.00004 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 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 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00001 -0.00003 0.00008 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00006 -0.00005 -0.00009 -0.00009 0.00003 0.00000 -0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00010 -0.00002 -0.00005 0.00005 0.00011 0.00008 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00002 0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00006 -0.00005 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00008 -0.00011 -0.00006 -0.00002 -0.00005 -0.00000 0.00009 0.00006 0.00010 0.00002 -0.00001 0.00003 0.00002 -0.00006 -0.00010 0.00013 0.00004 0.00000 0.00008 0.00015 0.00011 0.00038 0.00045 0.00041 -0.00006 -0.00007 -0.00005 -0.00038 -0.00040 -0.00037 -0.00033 -0.00029 -0.00024 -0.00002 0.00001 0.00007 -0.00018 -0.00009 -0.00011 0.00074 0.00083 0.00081 0.00029 0.00040 -0.00062 -0.00052 -0.00024 -0.00027 -0.00031 -0.00044 -0.00046 -0.00050 0.00004 -0.00009 0.00024 0.00011 0.00005 0.00009 0.00005 0.00001 0.00005 0.00002 0.00003 0.00007 0.00004 -0.00008 -0.00008 -0.00014 -0.00006 -0.00006 -0.00012 -0.00008 -0.00008 -0.00014 0.00003 -0.00002 0.00001 -0.00004 -0.00009 -0.00006 0.00005 0.00000 0.00003 0.00003 0.00003 0.00001 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00005 0.00001 -0.00007 0.00000 0.00001 0.00001 0.00006 0.00006 -0.00012 0.00005 0.00007 -0.00004 0.00017 -0.00005 -0.00000 0.00016 -0.00006 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00005 0.00004 -0.00016 0.00004 0.00001 0.00002 -0.00008 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00004 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00012 -0.00001 0.00004 -0.00014 -0.00004 -0.00005 0.00008 0.00003 -0.00000 -0.00012 0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00005 0.00006 0.00003 -0.00007 -0.00007 -0.00010 -0.00007 -0.00007 -0.00011 0.00006 0.00006 0.00003 0.00006 0.00021 0.00023 -0.00010 0.00005 0.00007 -0.00003 -0.00008 -0.00004 -0.00004 -0.00009 -0.00005 0.00002 0.00003 -0.00001 0.00003 0.00004 0.00001 0.00013 0.00010 -0.00005 0.00010 0.00007 -0.00008 -0.00000 -0.00019 -0.00010 0.00020 0.00002 0.00011 0.00022 0.00004 0.00002 -0.00017 0.00004 0.00012 0.00014 -0.00003 0.00004 0.00007 -0.00020 -0.00002 -0.00013 0.00005 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00007 0.00009 0.00010 0.00010 0.00012 0.00013 0.00006 0.00008 0.00009 -0.00002 0.00000 0.00001 0.00010 0.00013 0.00014 -0.00005 -0.00003 -0.00002 -0.00015 -0.00014 -0.00013 -0.00014 -0.00014 -0.00012 -0.00003 -0.00003 -0.00002 0.00007 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00004 0.00004 -0.00012 -0.00001 0.00002 -0.00013 0.00008 -0.00003 -0.00000 0.00011 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 0.00003 -0.00012 0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00011 0.00009 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00004 0.00003 -0.00000 0.00007 0.00000 0.00001 -0.00004 -0.00005 -0.00004 0.00007 0.00004 -0.00002 -0.00007 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00002 -0.00003 -0.00005 -0.00004 -0.00009 -0.00011 -0.00010 0.00002 -0.00001 -0.00001 0.00008 0.00005 0.00005 0.00008 0.00015 0.00013 0.00002 0.00009 0.00007 0.00005 0.00007 0.00007 0.00034 0.00036 0.00036 -0.00004 -0.00005 -0.00006 -0.00035 -0.00036 -0.00037 -0.00020 -0.00020 -0.00029 0.00008 0.00008 -0.00001 -0.00019 -0.00028 -0.00021 0.00094 0.00085 0.00092 0.00051 0.00043 -0.00061 -0.00068 -0.00020 -0.00015 -0.00017 -0.00046 -0.00042 -0.00044 -0.00016 -0.00010 0.00010 0.00016 0.00001 0.00007 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00008 0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00006 0.00001 -0.00002 -0.00000 -0.00005 0.00000 -0.00002 0.00002 0.00006 0.00004 0.00008 -0.00000 -0.00003 0.00002 -0.00012 -0.00011 -0.00012 -0.00010 -0.00009 -0.00011 -0.00002 -0.00002 -0.00003 3.41332 3.43388 3.38827 3.42645 3.40841 3.38678 2.29081 2.29285 2.75791 2.75101 2.69641 2.77422 2.76003 2.72798 2.74525 2.58157 1.90640 2.74428 2.57793 1.90738 2.88353 2.07768 2.06321 2.06422 2.07600 2.88818 2.08253 2.05942 2.07897 2.06162 2.98661 2.06286 2.95550 2.06330 2.08762 2.08706 1.98679 2.08697 2.11838 1.94678 2.00868 2.05468 2.11320 2.09481 2.07511 2.11316 2.09051 2.07863 1.90542 1.94141 1.89951 1.92408 1.89831 1.89445 1.91339 1.90037 1.95291 1.91051 1.89535 1.89091 1.91498 1.93979 1.91671 1.90478 1.89485 1.89203 1.91972 1.94902 1.90885 1.90508 1.89633 1.88381 1.96819 2.05646 1.86598 1.88414 1.85692 1.81599 2.01770 1.93974 1.89711 1.91215 1.85754 1.82804 1.89320 1.90431 1.90526 1.89269 1.95420 1.91352 1.90112 1.90521 1.93592 1.90271 1.91578 1.90279 2.17936 2.14653 1.95728 2.17240 2.14979 1.96100 0.97626 3.06591 -1.12763 -2.60444 -0.51479 1.57486 -0.96063 1.15731 -3.04194 2.62885 -1.53639 0.54754 2.48879 -1.58067 0.45397 -1.12571 1.08802 3.12266 1.04729 -1.07986 3.11696 -2.83635 1.31970 -0.76668 -1.03340 1.07488 -3.11482 2.87164 -1.30327 0.79021 -1.97900 2.11060 0.10767 0.37294 -1.82065 2.45960 -1.62162 2.35904 0.41858 1.53209 -0.77044 -2.71090 -0.01416 3.13205 3.11546 -0.02152 1.51999 -2.55556 -0.58821 -1.57618 0.63145 2.59880 0.00615 -3.13622 3.10262 -0.03974 -0.98609 -3.06953 1.15240 1.15148 -0.93196 -2.99322 -3.05651 1.14323 -0.91803 0.96013 -1.18389 3.04908 -1.16919 2.96998 0.91976 3.05493 0.91091 -1.13931 2.92642 -1.26021 0.84127 -1.10307 0.99349 3.09497 0.86500 2.96156 -1.22014 1.13629 -3.04517 -0.96211 -1.11490 0.98684 3.06989 -3.10139 -0.99965 1.08340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.001654 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.288363e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8062 1.8171 1.793 1.8132 1.8036 1.7922 1.2122 1.2133 1.4594 1.4558 1.4269 1.4681 1.4605 1.4437 1.4527 1.3661 1.0088 1.4522 1.3642 1.0093 1.5259 1.0995 1.0918 1.0923 1.0986 1.5284 1.102 1.0898 1.1002 1.091 1.5805 1.0916 1.564 1.0918 1.1047 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 113.8335 119.5752 121.3761 111.541 115.0823 117.7193 121.079 120.0237 118.8944 121.0773 119.7772 119.0946 109.1732 111.2356 108.8347 110.2417 108.7633 108.543 109.6298 108.8859 111.8936 109.4633 108.5943 108.3391 109.7219 111.1442 109.8198 109.1336 108.5649 108.4044 109.9917 111.6712 109.3712 109.1543 108.6493 107.9326 112.7689 117.8226 106.9125 107.9532 106.396 104.0513 115.6083 111.1347 108.6942 109.5596 106.4334 104.7374 108.4744 109.1097 109.1643 108.443 111.9651 109.6359 108.9261 109.1606 110.9197 109.0186 109.7651 109.0218 124.8678 122.9888 112.1428 124.4693 123.1749 112.3558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 55.9371 175.6667 -64.6061 -149.2181 -29.4885 90.2386 -55.041 66.3095 -174.2903 150.6177 -88.0318 31.3684 142.5922 -90.5742 26.003 -64.4998 62.3337 178.911 60.0022 -61.875 178.5847 -162.5303 75.5925 -43.9478 -59.2066 61.5889 -178.4628 164.5531 -74.6514 45.2969 -113.3767 120.9397 6.1855 21.3631 -104.3205 140.9254 -92.9014 135.1791 23.9945 87.7281 -44.1914 -155.376 -0.8403 179.4286 178.5372 -1.1939 87.1006 -146.4143 -33.6923 -90.2816 36.2036 148.9255 0.3614 -179.686 177.7611 -2.2863 -56.4994 -175.8749 66.0271 65.976 -53.3995 -171.4975 -175.1265 65.4981 -52.5999 55.0117 -67.8323 174.7011 -66.9919 170.1641 52.6976 175.0356 52.1916 -65.275 167.6711 -72.2032 48.2001 -63.205 56.9206 177.324 49.561 169.6867 -69.91 65.1112 -174.4688 -55.118 -63.873 56.5469 175.8978 -177.6949 -57.275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0582014703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879940 0.000000 2.878106 2.873283 0.000000 8.979504 6.922689 7.049924 0.000000 10.702467 9.171379 8.682376 2.882416 0.000000 8.618738 7.279248 6.225576 2.878008 2.875022 0.000000 4.484344 5.249753 5.337056 7.978666 8.879171 7.778620 0.000000 9.465291 8.712275 8.433319 5.276531 4.272633 5.240007 6.079445 0.000000 4.034415 3.318858 3.057676 5.322872 6.759603 5.067309 3.298994 5.651568 0.000000 6.814917 5.598136 5.232514 3.155230 4.003044 2.982427 5.081632 3.589243 2.796822 0.000000 3.036720 3.056318 3.983357 7.231022 8.823674 7.409629 2.272977 6.967291 2.381486 4.854923 0.000000 8.957005 7.563255 7.628272 3.114198 3.004227 3.987118 6.421751 2.275172 4.957874 2.435637 6.534300 0.000000 6.227096 5.649198 4.754042 4.531738 4.939441 3.575446 4.283720 3.749201 2.422978 1.452763 4.477654 3.457574 0.000000 4.842510 4.471738 3.262211 5.193350 6.119322 4.193960 3.910969 5.220429 1.442214 2.420467 3.638542 4.756993 1.518161 0.000000 6.287287 4.776967 5.156255 3.429467 4.950734 4.175636 4.592073 4.149089 2.427541 1.447242 3.998543 2.799514 2.391074 2.845624 0.000000 4.908935 3.278104 3.832611 4.270531 6.143584 4.741221 4.230749 5.518226 1.440281 2.426884 2.999839 4.302447 2.848445 2.423713 1.521957 0.000000 2.724310 2.767728 2.711576 6.657242 8.170286 6.401725 2.799953 6.770389 1.412239 4.194589 1.438845 6.260477 3.655444 2.482944 3.680410 2.505258 0.000000 8.243099 6.959857 6.589834 2.746209 2.716558 2.702611 6.172408 2.823895 4.218414 1.432211 6.178008 1.435929 2.441385 3.717310 2.472826 3.748717 5.603611 0.000000 1.770462 1.780143 1.759450 7.223808 9.024691 6.952385 4.185644 8.161981 2.528391 5.213567 2.427043 7.410401 4.812504 3.427821 4.706524 3.266895 1.560979 6.644615 0.000000 8.986222 7.417877 6.967850 1.778636 1.766949 1.760320 7.512728 4.117086 5.096419 2.451900 7.221471 2.439337 3.548345 4.540905 3.414999 4.452550 6.507232 1.550425 7.286549 0.000000 3.959326 4.408717 5.090370 7.825205 9.094516 7.960694 1.203601 6.599200 3.139082 5.204733 1.357237 6.574311 4.676095 4.145783 4.418873 3.827354 2.433587 6.385522 3.653744 7.630305 0.000000 9.490363 8.387760 8.419186 4.458964 3.804471 5.038208 6.354601 1.203611 5.581880 3.334594 6.896549 1.358202 3.942269 5.352838 3.655867 5.144262 6.768590 2.445185 8.082621 3.615741 6.664837 0.000000 6.355074 6.035452 5.347755 5.244797 5.462616 4.536452 3.605485 3.264525 2.732077 2.124778 4.288725 3.519904 1.099317 2.154479 2.684648 3.269974 3.743770 2.883290 5.123586 4.253953 4.167235 3.637709 0.000000 6.933540 6.498185 5.210474 4.771664 4.649571 3.168511 5.103874 3.829336 3.355401 2.084966 5.458235 3.777174 1.091019 2.134401 3.333180 3.827634 4.518616 2.581223 5.561935 3.464506 5.626347 4.201575 1.771951 0.000000 6.415843 5.186616 5.724058 4.280164 5.472769 5.044398 3.980103 3.734077 2.734100 2.118305 3.758413 2.840185 2.679487 3.270111 1.100666 2.148177 3.767477 2.909357 5.018499 4.137443 3.859521 3.307204 2.502437 3.675669 0.000000 7.008602 5.120649 5.827013 2.770052 4.700657 4.280415 5.536704 4.507149 3.351134 2.096337 4.748409 2.694010 3.344065 3.823323 1.089585 2.127375 4.538329 2.660338 5.385380 3.253098 5.234760 3.745065 3.688454 4.164600 1.769890 0.000000 4.606189 4.899515 3.306459 6.239718 6.922514 4.977096 3.612311 5.646081 2.076509 3.362665 3.740694 5.563116 2.142269 1.091235 3.809629 3.350341 2.564951 4.547998 3.517298 5.445385 4.070185 5.973948 2.432210 2.486666 4.036046 4.838220 0.000000 5.095535 4.502932 2.910324 4.946703 5.976053 3.646527 4.943333 5.843494 2.116451 2.706916 4.386675 5.124551 2.137906 1.097517 3.305280 2.773370 3.090087 3.906339 3.584518 4.356762 5.087008 5.903347 3.047785 2.398315 3.991506 4.100124 1.766311 0.000000 5.147476 3.147701 3.585905 3.871137 6.028077 4.347558 5.222988 6.158097 2.114317 2.735912 3.803311 4.681115 3.332219 2.783085 2.146676 1.098373 3.099650 3.963314 3.397258 4.279640 4.795681 5.714698 4.011238 4.130482 3.047115 2.395339 3.774736 2.687332 0.000000 4.751040 2.895980 4.250883 4.886348 6.941007 5.749096 4.180181 6.085391 2.082229 3.355558 2.609095 4.864320 3.800364 3.354054 2.131367 1.090002 2.619045 4.572506 3.273164 5.304154 3.497355 5.624582 4.018165 4.832597 2.402545 2.459890 4.145737 3.776610 1.764160 0.000000 2.757544 3.676445 2.884358 7.317323 8.522203 6.685875 2.507064 6.864658 2.022717 4.590258 2.053121 6.678550 3.714522 2.519806 4.342476 3.374232 1.094205 5.946601 2.112066 6.926174 2.564136 7.051234 3.684922 4.419595 4.342689 5.309317 2.123355 3.201667 3.969959 3.634738 0.000000 8.604108 7.634975 6.928826 3.668468 2.802553 2.840690 6.292072 2.426724 4.644614 2.062526 6.624435 2.035108 2.432015 3.865595 3.300106 4.478927 5.978969 1.092925 7.091939 2.111645 6.699564 2.511080 2.748305 2.172106 3.570622 3.679911 4.492178 4.089547 4.754110 5.360004 6.131624 0.000000 3.124988 2.620752 4.286383 7.389690 9.239752 7.870663 3.147509 7.588770 2.987482 5.360475 1.006548 6.938778 5.205082 4.367601 4.316587 3.221168 2.129900 6.668235 2.591790 7.613202 2.043001 7.381790 5.091618 6.221288 4.129631 4.876732 4.601649 4.993564 3.898253 2.527183 2.920228 7.236615 0.000000 9.223451 7.553845 7.927634 2.730778 3.188291 4.348155 6.907018 3.146750 5.306326 2.938244 6.766546 1.006995 4.168839 5.307621 2.938795 4.401982 6.586184 2.120068 7.637075 2.662124 6.897917 2.040501 4.299162 4.590277 3.052868 2.452715 6.204626 5.610085 4.684750 4.818286 7.140137 2.929737 7.032708 0.000000 4.542301 4.859122 5.984305 8.395733 9.754056 8.815835 2.031326 7.114090 4.065505 5.970335 2.040699 7.076198 5.597553 5.168427 5.015135 4.499585 3.373081 7.075498 4.409183 8.334504 1.103615 7.097245 5.035507 6.583385 4.343208 5.689737 5.160381 6.096223 5.469825 3.945307 3.616531 7.454036 2.254611 7.300675 0.000000 10.149194 8.930711 9.243329 4.928722 4.393694 5.945559 6.892688 2.030567 6.329920 4.224646 7.406195 2.039534 4.932480 6.275171 4.266568 5.759598 7.453504 3.377467 8.769366 4.381633 7.113141 1.102841 4.569705 5.276486 3.801505 4.165120 6.918168 6.853840 6.352368 6.074285 7.806784 3.576687 7.797469 2.247715 7.392215 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3311686 0.0922774 0.0822528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.940136 0.000000 2.932201 2.928880 0.000000 8.988223 6.921809 6.844990 0.000000 10.777792 9.244779 8.590060 2.943189 0.000000 8.631319 7.390239 6.104032 2.938179 2.927781 0.000000 4.226040 5.261278 5.329314 8.595987 9.554862 8.253533 0.000000 9.255903 8.421910 8.161842 5.333478 4.511267 5.314283 6.445939 0.000000 4.095446 3.419798 3.117760 5.413686 6.856290 5.184929 3.488383 5.319257 0.000000 6.856435 5.623077 5.128616 3.197801 4.062586 3.032557 5.645983 3.430384 2.819536 0.000000 3.092825 3.088767 4.042916 7.406098 9.013749 7.565731 2.286770 6.726283 2.398106 4.979123 0.000000 9.035247 7.551930 7.527812 3.158647 3.044526 4.038307 7.157247 2.281843 4.963391 2.450529 6.682913 0.000000 6.298160 5.728345 4.745020 4.584623 4.996005 3.610335 4.760544 3.545309 2.440176 1.468058 4.583175 3.481388 0.000000 4.862879 4.568810 3.287331 5.265736 6.210457 4.277462 4.115970 4.975693 1.459402 2.440286 3.667060 4.781659 1.525904 0.000000 6.357363 4.776541 5.061708 3.483523 5.012249 4.254749 5.196508 3.890217 2.444681 1.460534 4.144332 2.792675 2.421337 2.870942 0.000000 4.930373 3.281583 3.738326 4.351380 6.238074 4.857191 4.595754 5.225173 1.455750 2.444513 3.074409 4.306514 2.872253 2.442544 1.528372 0.000000 2.763083 2.819277 2.759973 6.728873 8.279999 6.484712 2.820154 6.510342 1.426940 4.245765 1.452680 6.327153 3.719282 2.494332 3.741858 2.513650 0.000000 8.298342 6.984480 6.486379 2.785529 2.758132 2.735952 6.813080 2.811066 4.246856 1.443656 6.319495 1.452152 2.456872 3.747604 2.485721 3.776034 5.668457 0.000000 1.806213 1.817119 1.793020 7.185356 9.059928 6.967979 4.110735 7.889330 2.576691 5.204207 2.454310 7.408785 4.852179 3.452990 4.700946 3.229015 1.580491 6.644838 0.000000 9.018826 7.462483 6.827753 1.813210 1.803645 1.792202 8.117730 4.201354 5.172025 2.481661 7.381586 2.464903 3.578711 4.602534 3.457253 4.524163 6.582625 1.564046 7.281994 0.000000 3.834976 4.424112 5.117312 8.278151 9.568573 8.309437 1.212240 6.668834 3.255899 5.585550 1.366123 7.063133 4.980231 4.269913 4.849843 4.092531 2.454687 6.814602 3.622372 8.055648 0.000000 9.433964 8.221934 8.236549 4.521575 3.965559 5.113934 6.946855 1.213323 5.410706 3.261329 6.850578 1.364206 3.861650 5.246178 3.504250 4.985241 6.673153 2.452550 7.945168 3.686258 6.967478 0.000000 6.515262 6.143453 5.417936 5.285482 5.477242 4.548731 4.217371 2.952618 2.746379 2.129148 4.439695 3.513076 1.099466 2.167511 2.712098 3.294967 3.861611 2.869654 5.227891 4.257106 4.548599 3.495920 0.000000 6.977220 6.572729 5.185074 4.801899 4.698925 3.160005 5.536385 3.752662 3.375560 2.093359 5.550515 3.815516 1.091807 2.142941 3.357777 3.846942 4.569988 2.597897 5.587659 3.476477 5.899124 4.194521 1.778867 0.000000 6.571199 5.220251 5.707702 4.320630 5.495892 5.100518 4.719351 3.375918 2.746128 2.123402 3.957199 2.798285 2.707675 3.296437 1.102037 2.157442 3.879685 2.897066 5.077737 4.153441 4.392652 3.077307 2.532420 3.702240 0.000000 7.056861 5.085064 5.672473 2.808795 4.750952 4.344826 6.162654 4.309696 3.374332 2.097666 4.906062 2.685615 3.365598 3.844018 1.089804 2.141073 4.590929 2.664352 5.349942 3.280920 5.694575 3.625133 3.710578 4.175879 1.777787 0.000000 4.663681 5.034186 3.453252 6.311057 7.007893 5.049020 3.666665 5.392563 2.086882 3.385082 3.745047 5.588935 2.152293 1.092342 3.838215 3.369255 2.590751 4.577813 3.599972 5.502711 4.094115 5.866389 2.451954 2.503736 4.068389 4.862686 0.000000 5.007234 4.553151 2.810606 5.009625 6.090943 3.750245 5.061793 5.667529 2.128945 2.719461 4.368238 5.157153 2.145766 1.098581 3.313330 2.772422 3.035094 3.944837 3.518156 4.429050 5.149815 5.834272 3.060249 2.409687 4.002633 4.099469 1.776301 0.000000 5.055133 3.093568 3.352095 3.968814 6.151444 4.479228 5.484395 5.929356 2.124236 2.750812 3.823210 4.706812 3.342503 2.782369 2.156308 1.100152 3.038043 4.003194 3.256041 4.370485 4.979041 5.604116 4.024167 4.132327 3.059625 2.414974 3.772550 2.663497 0.000000 4.806211 2.879207 4.184154 4.973391 7.033688 5.868721 4.537097 5.758605 2.088772 3.377323 2.698344 4.864796 3.828111 3.372063 2.143015 1.090965 2.637934 4.600737 3.251061 5.377712 3.777150 5.441293 4.050391 4.856315 2.420485 2.487882 4.163629 3.773509 1.771900 0.000000 2.763065 3.721476 2.955951 7.396582 8.651732 6.757635 2.408540 6.672096 2.033232 4.665612 2.048686 6.789762 3.805509 2.528682 4.430195 3.390180 1.091603 6.041537 2.127747 7.014258 2.511605 7.019891 3.854893 4.496822 4.494578 5.383457 2.149799 3.127884 3.904086 3.660426 0.000000 8.666737 7.676670 6.864681 3.708590 2.840630 2.862725 6.902014 2.479489 4.662133 2.070426 6.747353 2.048886 2.437223 3.890656 3.306507 4.498522 6.041801 1.091835 7.108098 2.123011 7.090991 2.550116 2.711548 2.195674 3.547391 3.679735 4.516705 4.136539 4.787474 5.377358 6.229912 0.000000 3.309868 2.660253 4.368398 7.446649 9.306471 7.950255 3.164005 7.202296 2.949846 5.366177 1.008825 6.933583 5.218308 4.352572 4.320927 3.190584 2.143491 6.680792 2.667668 7.658910 2.053261 7.173792 5.134064 6.232648 4.166420 4.893330 4.593724 4.946818 3.846252 2.498231 2.942022 7.238497 0.000000 9.406521 7.638593 7.884075 2.759769 3.117038 4.377615 7.765298 3.162576 5.424808 3.019349 7.051613 1.009345 4.256684 5.413859 3.049715 4.524797 6.763878 2.140878 7.730339 2.644162 7.532455 2.054004 4.370895 4.654852 3.145343 2.565147 6.309066 5.705191 4.816126 4.952846 7.349659 2.924689 7.165833 0.000000 4.468060 4.877791 6.025769 8.868301 10.232171 9.169497 2.036727 7.153944 4.157541 6.333214 2.055331 7.560902 5.869291 5.273230 5.430827 4.751734 3.399136 7.494162 4.401040 8.763180 1.104725 7.383424 5.365919 6.831880 4.852905 6.159896 5.169326 6.155038 5.661798 4.223189 3.584173 7.826989 2.274373 7.950467 0.000000 10.134875 8.783603 9.084916 5.013034 4.534019 6.030042 7.545367 2.039221 6.192827 4.188369 7.401462 2.055957 4.884189 6.199320 4.159941 5.638567 7.394680 3.398730 8.663735 4.457130 7.474247 1.104427 4.467190 5.284766 3.620339 4.089579 6.836085 6.809629 6.280027 5.926424 7.811200 3.607237 7.621943 2.279663 7.746355 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214755 0.0907228 0.0808811 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2979.8839827447 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578528616 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2984.8894922909 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0581735932 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2980.7924006607 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579578482 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2979.1219826632 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579764037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2980.5532529143 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579606294 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2981.0939439409 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579564236 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2979.9686648807 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579235069 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2979.5051160807 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579092572 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2979.4716392605 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579117233 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2979.7477164204 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579306010 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2980.0648837477 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579536230 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2980.5977017649 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579867084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2981.3340106192 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0580331245 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2981.9193493734 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0580738190 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2982.5287785622 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0581226850 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2982.8604246333 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0581565643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.0205107889 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0581792197 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2982.9792126314 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0581881650 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.3440454780 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582280667 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.3438734875 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582251142 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.3949429743 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582252808 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.5067754154 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582289870 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.6729549832 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582376744 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= 616 RedAO= T EigKep= 1.55D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 620 619 619 619 620 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.06818811990 -3516.47743058519 3.590757534713 -3520.23540250860 -3.757971923409 -3520.46694209277 -0.231539584172 -3520.51620393025 -0.049261837483 -3520.52426173221 -0.008057801956 -3520.52592465447 -0.001662922256 -3520.52600391405 -0.000079259587 -3520.52601147154 -0.000007557493 -3520.52601234115 -0.000000869606 -3520.52601241568 -0.000000074527 -3520.52601242219 -0.000000006509 -3520.52601242334 -0.000000001149 -3520.52601242330 0.000000000040 -3520.52601242320 0.000000000095 -3520.52601242323 -0.000000000032 -3520.52601242 16 3.511830251215e+03 -1.436681923225e+04 4.317921405889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. 2.67724604e-01 -5.03090311e-01 1.73600111e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016537181 -0.004479289 0.004445377 -0.001461498 0.008230562 -0.014672492 -0.006914367 0.008966756 0.012489335 0.003391398 0.009071606 -0.013967326 -0.016513003 -0.004851093 0.000877538 0.003736518 0.008207118 0.014416279 -0.004950144 -0.007689317 0.011292474 0.001697398 -0.007546182 0.012289262 -0.000459924 -0.001952760 -0.000874062 0.001109979 0.001063637 -0.000532577 0.000896066 -0.000151115 -0.004906289 0.000755241 0.000228280 -0.005251817 -0.000542248 -0.003718209 0.007635479 -0.000378734 -0.000759887 0.007648884 0.000867899 0.000445355 -0.008295377 -0.000072309 0.002638335 -0.007000499 0.000593895 -0.000354289 0.006730863 -0.002184472 -0.001062966 0.006392210 -0.001204102 -0.002455695 -0.000408580 0.001543026 -0.002819542 -0.000042508 0.005284592 0.000592297 -0.010438297 -0.002294909 0.000697232 -0.011214085 0.000135996 -0.001049428 -0.001090619 -0.000901476 0.000341658 0.000442113 -0.000162378 -0.001919995 0.000500153 -0.001203125 0.000191932 0.000252400 0.000810984 -0.000416153 0.000373720 0.000177457 0.001884747 -0.000370176 -0.000023374 0.001528816 0.000968805 0.001274206 -0.000084491 0.000100733 -0.000112356 -0.000487375 -0.000903252 0.000290046 -0.000354425 -0.000936097 0.000999642 0.000757855 -0.001670260 -0.000590442 0.000794728 -0.001793486 0.000404092 -0.001751556 -0.001221247 -0.000536753 -0.001737145 -0.001266579 0.016537181 0.005195939 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.53174543831 -3520.53175516416 -0.000009725858 -3520.53175518537 -0.000000021203 -3520.53175531507 -0.000000129707 -3520.53175533023 -0.000000015157 -3520.53175533317 -0.000000002940 -3520.53175533327 -0.000000000097 -3520.53175533327 -0.000000000006 -3520.53175533352 -0.000000000242 -3520.53175533342 0.000000000095 -3520.53175533 10 3.511048056224e+03 -1.430036553388e+04 4.285171005015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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) PT187271.200S Sat Nov 13 15:37:40 2021 -2.54989728e-01 -4.79005984e-01 1.76655063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.5317553 6.246E-9 1.974E-5 -0.7538715,-13.7678513,14.5217228,1.6037,-1.4236798,7.6571777 C01 [X(C10H14Cl6N4O2)] -0.2083673 0.7680544 -1.6678858 0.000002864 -0.000001440 0.000002193 0.000002605 0.000011291 -0.000000845 0.000006183 -0.000012947 -0.000010741 0.000004707 -0.000004727 0.000001348 0.000011692 0.000001092 0.000002217 0.000002795 -0.000000628 0.000004325 -0.000005628 -0.000010248 0.000000383 0.000012828 -0.000005012 -0.000004716 0.000052130 -0.000016145 0.000005395 -0.000040276 -0.000038383 -0.000007229 0.000003630 -0.000069120 -0.000029270 0.000001242 -0.000050731 -0.000037417 0.000011391 0.000011280 0.000003222 -0.000019277 0.000002270 0.000013851 0.000016224 0.000008684 -0.000007920 -0.000016683 -0.000002083 -0.000010738 -0.000047448 0.000067068 0.000009886 0.000028875 0.000092861 0.000046097 -0.000007053 0.000007745 0.000013280 -0.000015484 -0.000017365 -0.000005326 0.000014152 0.000034567 0.000000106 -0.000031228 0.000029363 0.000015932 -0.000000553 -0.000001144 -0.000000962 -0.000000166 -0.000004426 0.000000318 -0.000003976 0.000001950 0.000002643 -0.000003910 -0.000001899 -0.000002136 0.000003057 -0.000001138 -0.000000697 0.000003800 -0.000001120 -0.000001372 0.000001296 0.000000883 0.000000622 -0.000002934 0.000002842 0.000000260 0.000005860 -0.000010521 0.000004904 -0.000003736 -0.000016701 0.000003192 0.000005614 0.000000767 0.000002697 0.000002798 0.000002780 -0.000000321 -0.000002787 -0.000005895 -0.000005805 0.000007399 -0.000003770 -0.000007376 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF14 gas EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triforine_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8062 1.8171 1.793 1.8132 1.8036 1.7922 1.2122 1.2133 1.4594 1.4558 1.4269 1.4681 1.4605 1.4437 1.4527 1.3661 1.0088 1.4522 1.3642 1.0093 1.5259 1.0995 1.0918 1.0923 1.0986 1.5284 1.102 1.0898 1.1002 1.091 1.5805 1.0916 1.564 1.0918 1.1047 1.1044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 113.8335 119.5752 121.3761 111.541 115.0823 117.7193 121.079 120.0237 118.8944 121.0773 119.7772 119.0946 109.1732 111.2356 108.8347 110.2417 108.7633 108.543 109.6298 108.8859 111.8936 109.4633 108.5943 108.3391 109.7219 111.1442 109.8198 109.1336 108.5649 108.4044 109.9917 111.6712 109.3712 109.1543 108.6493 107.9326 112.7689 117.8226 106.9125 107.9532 106.396 104.0513 115.6083 111.1347 108.6942 109.5596 106.4334 104.7374 108.4744 109.1097 109.1643 108.443 111.9651 109.6359 108.9261 109.1606 110.9197 109.0186 109.7651 109.0218 124.8678 122.9888 112.1428 124.4693 123.1749 112.3558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 55.9371 175.6667 -64.6061 -149.2181 -29.4885 90.2386 -55.041 66.3095 -174.2903 150.6177 -88.0318 31.3684 142.5922 -90.5742 26.003 -64.4998 62.3337 178.911 60.0022 -61.875 178.5847 -162.5303 75.5925 -43.9478 -59.2066 61.5889 -178.4628 164.5531 -74.6514 45.2969 -113.3767 120.9397 6.1855 21.3631 -104.3205 140.9254 -92.9014 135.1791 23.9945 87.7281 -44.1914 -155.376 -0.8403 179.4286 178.5372 -1.1939 87.1006 -146.4143 -33.6923 -90.2816 36.2036 148.9255 0.3614 -179.686 177.7611 -2.2863 -56.4994 -175.8749 66.0271 65.976 -53.3995 -171.4975 -175.1265 65.4981 -52.5999 55.0117 -67.8323 174.7011 -66.9919 170.1641 52.6976 175.0356 52.1916 -65.275 167.6711 -72.2032 48.2001 -63.205 56.9206 177.324 49.561 169.6867 -69.91 65.1112 -174.4688 -55.118 -63.873 56.5469 175.8978 -177.6949 -57.275 62.0759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00155 0.00232 0.00309 0.00327 0.00508 0.00576 0.00634 0.00673 0.00783 0.00874 0.01175 0.01275 0.01755 0.01798 0.02396 0.03919 0.04408 0.04509 0.04525 0.04820 0.05462 0.05576 0.05689 0.05764 0.05842 0.06143 0.06241 0.06456 0.07387 0.07504 0.07800 0.07969 0.08033 0.08106 0.08229 0.08462 0.08613 0.08642 0.08817 0.09154 0.09853 0.11943 0.12036 0.12112 0.14143 0.14220 0.15533 0.15939 0.16145 0.16357 0.16666 0.16817 0.17198 0.18414 0.18586 0.18770 0.18984 0.19557 0.20226 0.21064 0.21793 0.22806 0.23306 0.25098 0.25193 0.25437 0.26383 0.26863 0.27353 0.28007 0.28169 0.28851 0.29241 0.30355 0.30486 0.31042 0.31710 0.31735 0.32021 0.32295 0.32847 0.33120 0.33626 0.33778 0.33931 0.34121 0.34560 0.34788 0.35303 0.35448 0.37692 0.38073 0.40136 0.42971 0.43335 0.43576 0.46644 0.46784 0.48421 0.83740 0.84091 Angle between quadratic step and forces= 74.46 degrees. 1 2 0.00053953 0.00000022 0.00000016 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.41325 3.43386 3.38832 3.42647 3.40840 3.38677 2.29080 2.29285 2.75787 2.75097 2.69653 2.77423 2.76001 2.72811 2.74517 2.58160 1.90640 2.74417 2.57798 1.90739 2.88354 2.07769 2.06322 2.06423 2.07602 2.88821 2.08255 2.05943 2.07899 2.06162 2.98670 2.06283 2.95562 2.06327 2.08763 2.08706 1.98677 2.08698 2.11841 1.94676 2.00856 2.05459 2.11323 2.09481 2.07510 2.11320 2.09051 2.07859 1.90543 1.94143 1.89952 1.92408 1.89828 1.89443 1.91340 1.90042 1.95291 1.91049 1.89533 1.89087 1.91501 1.93983 1.91672 1.90474 1.89481 1.89201 1.91972 1.94903 1.90889 1.90510 1.89629 1.88378 1.96819 2.05639 1.86598 1.88414 1.85696 1.81604 2.01775 1.93967 1.89707 1.91218 1.85761 1.82801 1.89324 1.90432 1.90528 1.89269 1.95416 1.91351 1.90112 1.90521 1.93591 1.90273 1.91576 1.90279 2.17935 2.14656 1.95726 2.17240 2.14981 1.96098 0.97629 3.06596 -1.12759 -2.60435 -0.51467 1.57496 -0.96065 1.15732 -3.04194 2.62877 -1.53645 0.54748 2.48870 -1.58082 0.45384 -1.12573 1.08793 3.12259 1.04724 -1.07992 3.11689 -2.83669 1.31934 -0.76703 -1.03335 1.07493 -3.11476 2.87199 -1.30291 0.79058 -1.97880 2.11080 0.10796 0.37286 -1.82074 2.45961 -1.62144 2.35932 0.41878 1.53114 -0.77129 -2.71182 -0.01467 3.13162 3.11606 -0.02084 1.52019 -2.55541 -0.58804 -1.57571 0.63187 2.59924 0.00631 -3.13611 3.10252 -0.03990 -0.98610 -3.06960 1.15239 1.15150 -0.93200 -2.99320 -3.05653 1.14316 -0.91804 0.96013 -1.18390 3.04911 -1.16923 2.96992 0.91975 3.05495 0.91091 -1.13926 2.92641 -1.26018 0.84125 -1.10314 0.99345 3.09489 0.86500 2.96159 -1.22016 1.13641 -3.04506 -0.96199 -1.11479 0.98693 3.07000 -3.10136 -0.99964 1.08343 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00000 0.00004 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 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 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 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 0.00006 0.00002 -0.00011 0.00001 -0.00012 0.00006 0.00002 0.00001 0.00007 0.00007 -0.00014 -0.00004 0.00002 -0.00022 0.00022 -0.00006 0.00000 0.00023 -0.00007 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00005 -0.00008 0.00004 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00024 0.00020 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00004 -0.00000 -0.00004 -0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00007 0.00002 0.00005 0.00004 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00000 -0.00006 0.00010 0.00000 0.00007 -0.00010 -0.00004 -0.00011 0.00017 0.00005 -0.00004 -0.00015 0.00007 0.00001 -0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00004 0.00002 0.00004 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00001 -0.00005 -0.00003 -0.00007 0.00002 0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00006 -0.00009 0.00014 0.00028 0.00029 0.00021 0.00035 0.00037 0.00004 0.00008 0.00012 0.00062 0.00066 0.00070 -0.00003 -0.00003 -0.00008 -0.00064 -0.00064 -0.00070 -0.00018 -0.00019 -0.00040 0.00036 0.00035 0.00013 -0.00041 -0.00056 -0.00051 0.00151 0.00137 0.00142 0.00093 0.00067 -0.00097 -0.00123 0.00018 0.00030 0.00029 0.00008 0.00020 0.00019 -0.00018 0.00008 -0.00009 0.00017 -0.00000 0.00003 -0.00002 -0.00004 -0.00001 -0.00006 -0.00008 -0.00005 -0.00010 -0.00001 0.00002 -0.00000 0.00006 0.00009 0.00006 0.00004 0.00007 0.00004 0.00014 0.00016 0.00017 0.00020 0.00022 0.00024 0.00010 0.00013 0.00014 -0.00008 -0.00002 -0.00000 -0.00003 0.00003 0.00004 0.00012 0.00018 0.00019 0.00006 0.00002 -0.00011 0.00001 -0.00012 0.00006 0.00002 0.00001 0.00007 0.00007 -0.00014 -0.00004 0.00002 -0.00022 0.00022 -0.00006 0.00000 0.00023 -0.00007 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00005 -0.00008 0.00004 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00024 0.00020 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00004 -0.00000 -0.00004 -0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00007 0.00002 0.00005 0.00004 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00000 -0.00006 0.00010 0.00000 0.00007 -0.00010 -0.00004 -0.00011 0.00017 0.00005 -0.00004 -0.00015 0.00007 0.00001 -0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00004 0.00002 0.00004 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00001 -0.00005 -0.00003 -0.00007 0.00002 0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00006 -0.00009 0.00014 0.00028 0.00029 0.00021 0.00035 0.00037 0.00004 0.00008 0.00012 0.00062 0.00066 0.00070 -0.00003 -0.00003 -0.00008 -0.00064 -0.00064 -0.00070 -0.00018 -0.00019 -0.00040 0.00036 0.00035 0.00013 -0.00041 -0.00056 -0.00051 0.00151 0.00137 0.00142 0.00093 0.00067 -0.00097 -0.00123 0.00018 0.00030 0.00029 0.00008 0.00020 0.00019 -0.00018 0.00008 -0.00009 0.00017 -0.00000 0.00003 -0.00002 -0.00004 -0.00001 -0.00006 -0.00008 -0.00005 -0.00010 -0.00001 0.00002 -0.00000 0.00006 0.00009 0.00006 0.00004 0.00007 0.00004 0.00014 0.00016 0.00017 0.00020 0.00022 0.00024 0.00010 0.00013 0.00014 -0.00008 -0.00002 -0.00000 -0.00003 0.00003 0.00004 0.00012 0.00018 0.00019 3.41331 3.43387 3.38821 3.42648 3.40828 3.38683 2.29082 2.29286 2.75794 2.75104 2.69639 2.77419 2.76003 2.72789 2.74539 2.58154 1.90640 2.74440 2.57791 1.90739 2.88353 2.07770 2.06321 2.06423 2.07600 2.88818 2.08254 2.05943 2.07898 2.06162 2.98668 2.06288 2.95554 2.06331 2.08765 2.08709 1.98676 2.08702 2.11842 1.94677 2.00880 2.05479 2.11323 2.09481 2.07508 2.11319 2.09049 2.07862 1.90544 1.94140 1.89956 1.92406 1.89832 1.89440 1.91340 1.90038 1.95288 1.91053 1.89536 1.89088 1.91499 1.93976 1.91674 1.90479 1.89485 1.89199 1.91973 1.94900 1.90886 1.90509 1.89633 1.88378 1.96812 2.05649 1.86598 1.88421 1.85686 1.81600 2.01763 1.93984 1.89713 1.91214 1.85747 1.82809 1.89324 1.90432 1.90526 1.89269 1.95420 1.91347 1.90117 1.90520 1.93587 1.90275 1.91580 1.90274 2.17939 2.14652 1.95727 2.17243 2.14976 1.96099 0.97624 3.06593 -1.12766 -2.60432 -0.51463 1.57497 -0.96061 1.15734 -3.04195 2.62873 -1.53651 0.54739 2.48884 -1.58054 0.45413 -1.12552 1.08828 3.12295 1.04728 -1.07984 3.11701 -2.83607 1.32000 -0.76634 -1.03338 1.07490 -3.11485 2.87135 -1.30355 0.78988 -1.97898 2.11061 0.10755 0.37322 -1.82038 2.45975 -1.62185 2.35876 0.41828 1.53266 -0.76992 -2.71040 -0.01373 3.13229 3.11509 -0.02207 1.52037 -2.55512 -0.58775 -1.57563 0.63207 2.59943 0.00612 -3.13604 3.10243 -0.03973 -0.98610 -3.06957 1.15237 1.15146 -0.93201 -2.99326 -3.05661 1.14311 -0.91814 0.96013 -1.18387 3.04911 -1.16917 2.97001 0.91981 3.05498 0.91098 -1.13922 2.92655 -1.26002 0.84142 -1.10293 0.99368 3.09512 0.86511 2.96172 -1.22002 1.13633 -3.04507 -0.96199 -1.11483 0.98696 3.07004 -3.10124 -0.99946 1.08362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.002519 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.130701e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.6729549832 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582376744 0.000000 2.940136 0.000000 2.932201 2.928880 0.000000 8.988223 6.921809 6.844990 0.000000 10.777792 9.244779 8.590060 2.943189 0.000000 8.631319 7.390239 6.104032 2.938179 2.927781 0.000000 4.226040 5.261278 5.329314 8.595987 9.554862 8.253533 0.000000 9.255903 8.421910 8.161842 5.333478 4.511267 5.314283 6.445939 0.000000 4.095446 3.419798 3.117760 5.413686 6.856290 5.184929 3.488383 5.319257 0.000000 6.856435 5.623077 5.128616 3.197801 4.062586 3.032557 5.645983 3.430384 2.819536 0.000000 3.092825 3.088767 4.042916 7.406098 9.013749 7.565731 2.286770 6.726283 2.398106 4.979123 0.000000 9.035247 7.551930 7.527812 3.158647 3.044526 4.038307 7.157247 2.281843 4.963391 2.450529 6.682913 0.000000 6.298160 5.728345 4.745020 4.584623 4.996005 3.610335 4.760544 3.545309 2.440176 1.468058 4.583175 3.481388 0.000000 4.862879 4.568810 3.287331 5.265736 6.210457 4.277462 4.115970 4.975693 1.459402 2.440286 3.667060 4.781659 1.525904 0.000000 6.357363 4.776541 5.061708 3.483523 5.012249 4.254749 5.196508 3.890217 2.444681 1.460534 4.144332 2.792675 2.421337 2.870942 0.000000 4.930373 3.281583 3.738326 4.351380 6.238074 4.857191 4.595754 5.225173 1.455750 2.444513 3.074409 4.306514 2.872253 2.442544 1.528372 0.000000 2.763083 2.819277 2.759973 6.728873 8.279999 6.484712 2.820154 6.510342 1.426940 4.245765 1.452680 6.327153 3.719282 2.494332 3.741858 2.513650 0.000000 8.298342 6.984480 6.486379 2.785529 2.758132 2.735952 6.813080 2.811066 4.246856 1.443656 6.319495 1.452152 2.456872 3.747604 2.485721 3.776034 5.668457 0.000000 1.806213 1.817119 1.793020 7.185356 9.059928 6.967979 4.110735 7.889330 2.576691 5.204207 2.454310 7.408785 4.852179 3.452990 4.700946 3.229015 1.580491 6.644838 0.000000 9.018826 7.462483 6.827753 1.813210 1.803645 1.792202 8.117730 4.201354 5.172025 2.481661 7.381586 2.464903 3.578711 4.602534 3.457253 4.524163 6.582625 1.564046 7.281994 0.000000 3.834976 4.424112 5.117312 8.278151 9.568573 8.309437 1.212240 6.668834 3.255899 5.585550 1.366123 7.063133 4.980231 4.269913 4.849843 4.092531 2.454687 6.814602 3.622372 8.055648 0.000000 9.433964 8.221934 8.236549 4.521575 3.965559 5.113934 6.946855 1.213323 5.410706 3.261329 6.850578 1.364206 3.861650 5.246178 3.504250 4.985241 6.673153 2.452550 7.945168 3.686258 6.967478 0.000000 6.515262 6.143453 5.417936 5.285482 5.477242 4.548731 4.217371 2.952618 2.746379 2.129148 4.439695 3.513076 1.099466 2.167511 2.712098 3.294967 3.861611 2.869654 5.227891 4.257106 4.548599 3.495920 0.000000 6.977220 6.572729 5.185074 4.801899 4.698925 3.160005 5.536385 3.752662 3.375560 2.093359 5.550515 3.815516 1.091807 2.142941 3.357777 3.846942 4.569988 2.597897 5.587659 3.476477 5.899124 4.194521 1.778867 0.000000 6.571199 5.220251 5.707702 4.320630 5.495892 5.100518 4.719351 3.375918 2.746128 2.123402 3.957199 2.798285 2.707675 3.296437 1.102037 2.157442 3.879685 2.897066 5.077737 4.153441 4.392652 3.077307 2.532420 3.702240 0.000000 7.056861 5.085064 5.672473 2.808795 4.750952 4.344826 6.162654 4.309696 3.374332 2.097666 4.906062 2.685615 3.365598 3.844018 1.089804 2.141073 4.590929 2.664352 5.349942 3.280920 5.694575 3.625133 3.710578 4.175879 1.777787 0.000000 4.663681 5.034186 3.453252 6.311057 7.007893 5.049020 3.666665 5.392563 2.086882 3.385082 3.745047 5.588935 2.152293 1.092342 3.838215 3.369255 2.590751 4.577813 3.599972 5.502711 4.094115 5.866389 2.451954 2.503736 4.068389 4.862686 0.000000 5.007234 4.553151 2.810606 5.009625 6.090943 3.750245 5.061793 5.667529 2.128945 2.719461 4.368238 5.157153 2.145766 1.098581 3.313330 2.772422 3.035094 3.944837 3.518156 4.429050 5.149815 5.834272 3.060249 2.409687 4.002633 4.099469 1.776301 0.000000 5.055133 3.093568 3.352095 3.968814 6.151444 4.479228 5.484395 5.929356 2.124236 2.750812 3.823210 4.706812 3.342503 2.782369 2.156308 1.100152 3.038043 4.003194 3.256041 4.370485 4.979041 5.604116 4.024167 4.132327 3.059625 2.414974 3.772550 2.663497 0.000000 4.806211 2.879207 4.184154 4.973391 7.033688 5.868721 4.537097 5.758605 2.088772 3.377323 2.698344 4.864796 3.828111 3.372063 2.143015 1.090965 2.637934 4.600737 3.251061 5.377712 3.777150 5.441293 4.050391 4.856315 2.420485 2.487882 4.163629 3.773509 1.771900 0.000000 2.763065 3.721476 2.955951 7.396582 8.651732 6.757635 2.408540 6.672096 2.033232 4.665612 2.048686 6.789762 3.805509 2.528682 4.430195 3.390180 1.091603 6.041537 2.127747 7.014258 2.511605 7.019891 3.854893 4.496822 4.494578 5.383457 2.149799 3.127884 3.904086 3.660426 0.000000 8.666737 7.676670 6.864681 3.708590 2.840630 2.862725 6.902014 2.479489 4.662133 2.070426 6.747353 2.048886 2.437223 3.890656 3.306507 4.498522 6.041801 1.091835 7.108098 2.123011 7.090991 2.550116 2.711548 2.195674 3.547391 3.679735 4.516705 4.136539 4.787474 5.377358 6.229912 0.000000 3.309868 2.660253 4.368398 7.446649 9.306471 7.950255 3.164005 7.202296 2.949846 5.366177 1.008825 6.933583 5.218308 4.352572 4.320927 3.190584 2.143491 6.680792 2.667668 7.658910 2.053261 7.173792 5.134064 6.232648 4.166420 4.893330 4.593724 4.946818 3.846252 2.498231 2.942022 7.238497 0.000000 9.406521 7.638593 7.884075 2.759769 3.117038 4.377615 7.765298 3.162576 5.424808 3.019349 7.051613 1.009345 4.256684 5.413859 3.049715 4.524797 6.763878 2.140878 7.730339 2.644162 7.532455 2.054004 4.370895 4.654852 3.145343 2.565147 6.309066 5.705191 4.816126 4.952846 7.349659 2.924689 7.165833 0.000000 4.468060 4.877791 6.025769 8.868301 10.232171 9.169497 2.036727 7.153944 4.157541 6.333214 2.055331 7.560902 5.869291 5.273230 5.430827 4.751734 3.399136 7.494162 4.401040 8.763180 1.104725 7.383424 5.365919 6.831880 4.852905 6.159896 5.169326 6.155038 5.661798 4.223189 3.584173 7.826989 2.274373 7.950467 0.000000 10.134875 8.783603 9.084916 5.013034 4.534019 6.030042 7.545367 2.039221 6.192827 4.188369 7.401462 2.055957 4.884189 6.199320 4.159941 5.638567 7.394680 3.398730 8.663735 4.457130 7.474247 1.104427 4.467190 5.284766 3.620339 4.089579 6.836085 6.809629 6.280027 5.926424 7.811200 3.607237 7.621943 2.279663 7.746355 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214755 0.0907228 0.0808811 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= 616 RedAO= T EigKep= 1.55D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 620 619 619 619 620 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53175533333 -3520.53175533 1 3.511048056731e+03 -1.430036553690e+04 4.285171007532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.54% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.97D+02 2.32D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.57D-14 1.00D-09 XBig12= 4.07D+01 9.31D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 5.18D-01 6.04D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 3.20D-03 4.63D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 1.13D-05 2.46D-04. 108 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 2.81D-08 1.23D-05. 59 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 4.81D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 7.69D-14 2.18D-08. 1 vectors produced by pass 8 Test12= 5.57D-14 1.00D-09 XBig12= 1.12D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 711 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.628 2.197 226.001 -1.534 -0.355 210.900 336.832 6.241 334.163 -3.374 -13.022 365.001 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91135.400S Sat Nov 13 17:12:40 2021 -2.54989900e-01 -4.79006046e-01 1.76655108e+00 2.65628086e+02 2.19718659e+00 2.26000809e+02 -1.53430004e+00 -3.54742549e-01 2.10899598e+02 -3.6140 -3.3018 -0.0026 -0.0025 0.0011 3.7434 14.0723 19.7523 24.8331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0677 19.7477 24.8303 29.8516 40.3100 49.7110 72.8686 94.4443 100.9838 134.3046 150.5511 165.5471 172.1724 183.2421 198.8451 204.8922 207.9890 217.3760 244.2955 252.8897 269.5332 279.4028 289.4768 300.4722 303.1205 315.5597 322.8940 355.6106 388.5177 399.8951 418.0371 435.4860 489.5068 495.2793 508.2478 524.9655 582.4716 606.4113 613.6449 673.0739 740.8940 745.2688 760.9312 763.9154 800.8339 808.5656 844.0872 869.2470 881.0069 960.5807 977.1089 1011.4159 1022.4020 1023.3843 1031.6053 1046.0961 1060.3725 1074.5083 1082.7508 1091.2170 1166.4783 1178.0329 1182.2381 1192.0632 1206.5829 1233.9227 1254.0174 1305.3242 1316.8217 1331.8057 1351.8356 1370.2244 1387.0898 1392.5950 1410.7849 1413.4229 1414.4397 1425.6358 1438.8169 1446.6510 1488.2021 1492.1829 1499.4933 1507.6515 1511.9527 1516.7218 1766.5681 1772.6382 2949.8515 2956.0313 2960.4931 2973.3471 2981.9690 2992.4991 3077.3581 3080.6565 3087.3608 3087.7700 3092.8060 3104.4540 3615.7996 3621.3452 14.1614 11.8311 12.8144 13.4461 14.1565 11.9712 6.9718 4.3365 6.7655 6.9719 10.3926 9.3313 3.0483 5.3865 3.3252 6.4831 7.2741 7.5782 6.3395 9.0110 6.0490 9.1939 4.8033 4.9198 3.9213 6.3509 9.2125 6.9966 5.1742 16.4332 3.1618 4.9800 2.3504 1.8951 1.3479 1.8724 4.8702 6.0047 5.8977 2.5857 6.8698 6.0696 6.3176 6.8006 7.6374 7.3443 5.3024 2.2412 2.2244 3.5146 4.3603 3.0872 1.7021 1.6989 2.6659 3.1680 4.8999 2.7429 2.0812 2.4235 2.9997 2.5463 2.1565 2.2724 2.2863 2.1284 1.3979 1.2688 1.2544 1.2610 1.4479 1.2788 1.4586 1.2630 1.2675 1.3136 1.2241 1.4900 1.2898 1.2960 1.0917 1.0833 1.1326 1.1208 1.6053 1.6800 7.5518 7.6629 1.0726 1.0870 1.0872 1.0711 1.0704 1.0662 1.0882 1.0943 1.0920 1.0851 1.0911 1.0889 1.0785 1.0783 0.0017 0.0027 0.0047 0.0071 0.0136 0.0174 0.0218 0.0228 0.0406 0.0741 0.1388 0.1507 0.0532 0.1066 0.0775 0.1604 0.1854 0.2110 0.2229 0.3395 0.2589 0.4229 0.2371 0.2617 0.2123 0.3726 0.5659 0.5213 0.4602 1.5483 0.3255 0.5565 0.3318 0.2739 0.2051 0.3040 0.9735 1.3010 1.3085 0.6902 2.2218 1.9863 2.1552 2.3382 2.8859 2.8290 2.2259 0.9978 1.0172 1.9107 2.4527 1.8607 1.0483 1.0483 1.6716 2.0426 3.2460 1.8659 1.4375 1.7003 2.4048 2.0820 1.7759 1.9025 1.9611 1.9093 1.2952 1.2737 1.2815 1.3178 1.5589 1.4146 1.6534 1.4431 1.4863 1.5462 1.4429 1.7843 1.5732 1.5980 1.4246 1.4211 1.5005 1.5010 2.1621 2.2771 13.8854 14.1867 5.4992 5.5962 5.6144 5.5793 5.6079 5.6256 6.0717 6.1188 6.1329 6.0957 6.1491 6.1834 8.3077 8.3316 0.9592 0.4325 7.7615 0.5015 0.0699 0.1617 2.2606 2.6999 5.5316 1.5544 1.1838 1.1219 47.9629 8.5655 9.1890 18.4871 2.9232 1.7738 0.3890 0.4117 2.4379 1.1542 1.9423 1.4683 0.7065 5.6976 2.7538 53.7733 8.5442 0.5407 2.2320 45.1102 20.5291 37.5607 20.5016 20.1332 60.3667 42.9263 7.9602 47.7668 113.7132 106.0234 99.8538 107.2175 58.7197 19.8871 26.8265 6.2476 14.1033 17.7197 8.6778 63.9566 8.4140 2.7008 56.8909 31.8515 8.2438 5.1075 2.9532 1.7387 52.8876 198.1818 81.3374 136.6533 50.7453 8.4557 0.4109 6.8726 33.8920 27.2913 25.4456 12.2222 5.7570 11.0774 11.7820 42.1989 6.9292 7.8845 3.2328 14.5384 8.2067 3.0846 24.5588 39.3956 139.4258 312.0550 161.3860 428.6723 27.9539 96.1731 97.5714 44.8402 15.8511 49.3226 3.4634 19.1442 24.5616 8.2892 17.8036 14.7945 37.1959 36.1885 -0.08 -0.12 -0.05 -0.02 0.15 0.10 -0.19 -0.05 0.20 0.09 -0.12 -0.12 0.02 -0.11 -0.02 0.08 0.08 -0.14 0.27 -0.08 -0.24 0.05 0.03 0.28 -0.02 0.11 -0.00 -0.02 0.07 0.01 0.05 0.06 -0.10 -0.07 -0.08 0.09 -0.04 0.10 0.02 -0.03 0.11 -0.00 -0.02 0.07 0.01 -0.01 0.09 0.00 -0.02 0.03 -0.02 -0.03 0.01 0.02 -0.08 0.01 0.05 0.03 -0.03 -0.06 0.18 0.00 -0.20 -0.02 -0.05 0.21 -0.05 0.10 0.04 -0.04 0.11 0.02 -0.05 0.07 0.03 -0.01 0.04 0.01 -0.04 0.12 0.00 -0.03 0.11 -0.01 0.01 0.09 -0.00 -0.01 0.10 -0.00 -0.01 -0.04 -0.04 -0.05 0.06 0.05 -0.03 0.14 -0.06 -0.12 -0.16 0.04 0.21 0.04 -0.24 -0.06 -0.12 0.24 0.03 0.09 0.01 0.08 0.09 0.05 0.09 -0.04 0.08 -0.08 -0.05 -0.06 -0.06 0.09 -0.01 -0.13 0.02 -0.07 -0.27 0.00 -0.11 0.47 0.02 0.20 -0.01 -0.09 -0.01 -0.01 -0.09 -0.00 -0.07 0.04 -0.06 0.04 -0.03 0.03 -0.01 -0.13 -0.02 -0.01 -0.13 -0.00 -0.00 -0.08 -0.01 -0.00 -0.08 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 -0.00 0.04 0.03 0.03 -0.06 0.01 -0.04 -0.20 0.05 -0.10 0.28 -0.00 0.13 -0.01 -0.13 -0.05 -0.01 -0.16 -0.01 -0.00 -0.08 -0.02 -0.00 -0.07 -0.01 -0.02 -0.16 -0.02 -0.01 -0.14 0.03 0.01 -0.08 0.01 -0.00 -0.06 -0.01 -0.04 -0.05 -0.03 0.01 0.01 0.01 -0.03 0.08 -0.06 -0.07 -0.06 -0.02 -0.24 0.11 -0.13 0.30 -0.00 0.14 -0.04 0.10 0.05 -0.12 -0.03 -0.06 0.00 0.10 -0.13 -0.05 0.03 0.08 -0.05 -0.10 -0.01 -0.00 -0.12 0.10 0.45 -0.02 0.02 0.46 -0.04 0.03 -0.06 0.06 -0.00 -0.06 -0.01 -0.02 -0.07 0.03 0.05 -0.09 -0.01 -0.08 -0.07 -0.01 -0.03 -0.05 0.03 -0.01 -0.08 0.02 -0.02 -0.07 0.04 -0.01 -0.06 0.06 0.01 -0.07 -0.05 -0.04 -0.05 0.06 -0.03 -0.04 -0.06 0.03 0.21 -0.02 0.05 0.20 0.00 -0.04 -0.10 -0.00 -0.04 -0.05 -0.04 -0.03 -0.09 0.03 -0.04 -0.08 0.03 -0.02 -0.05 0.03 -0.01 -0.02 0.02 0.01 -0.05 0.04 -0.01 -0.08 0.05 0.00 -0.05 0.11 0.03 -0.07 -0.11 -0.06 -0.21 0.02 0.08 -0.24 0.01 -0.12 0.20 -0.07 0.09 0.17 0.05 -0.08 0.05 0.14 -0.01 0.12 0.06 0.02 0.12 0.02 0.03 -0.16 -0.06 -0.04 -0.07 0.17 0.01 -0.19 0.02 -0.05 0.44 -0.09 -0.12 -0.30 -0.04 -0.04 0.01 -0.05 0.03 -0.00 -0.14 0.03 -0.03 0.04 0.01 0.07 -0.03 0.07 -0.01 -0.12 0.04 0.01 -0.08 0.03 0.00 -0.18 0.04 0.03 -0.13 0.01 0.01 0.02 0.02 0.00 -0.04 0.04 0.07 0.06 0.02 -0.10 0.02 -0.01 0.22 -0.03 -0.06 -0.11 -0.05 0.02 -0.03 -0.11 0.04 0.00 -0.13 0.03 -0.03 -0.18 0.09 0.02 -0.23 0.02 -0.01 -0.06 0.02 0.05 -0.08 0.03 0.07 -0.13 -0.03 0.01 -0.14 0.03 -0.01 0.03 0.02 0.03 0.02 0.06 -0.17 0.09 0.05 0.18 -0.03 0.10 0.18 -0.02 -0.06 -0.06 -0.06 0.05 0.04 0.05 0.25 -0.21 -0.07 -0.00 0.16 0.01 -0.11 0.25 -0.05 -0.08 -0.01 -0.03 0.25 -0.11 0.12 -0.13 0.03 -0.07 -0.13 -0.07 0.04 0.01 -0.02 -0.07 -0.03 -0.02 0.05 -0.01 -0.06 0.00 -0.05 -0.01 0.03 0.00 -0.01 -0.12 -0.07 -0.03 -0.18 -0.00 -0.00 0.17 -0.06 -0.03 0.10 0.01 -0.02 -0.04 -0.03 -0.02 0.04 -0.01 -0.01 -0.01 0.03 0.02 0.02 0.01 -0.01 -0.03 -0.10 -0.04 0.03 0.01 0.03 -0.12 -0.20 -0.03 -0.21 -0.04 0.04 0.18 -0.19 -0.01 0.29 -0.01 -0.02 -0.30 -0.05 -0.07 -0.19 0.12 -0.09 0.11 0.14 -0.02 0.18 -0.02 -0.01 -0.07 -0.03 -0.04 0.05 -0.01 -0.05 0.03 -0.05 -0.01 0.01 -0.00 -0.02 0.00 -0.12 -0.05 0.01 0.02 -0.03 -0.05 -0.09 0.07 0.06 0.04 -0.12 0.01 0.10 0.16 -0.08 -0.05 -0.03 0.01 0.25 -0.21 -0.01 -0.09 0.04 0.10 0.20 0.12 -0.08 -0.24 0.01 0.08 -0.01 0.01 -0.06 -0.08 0.02 -0.00 0.09 0.04 0.02 -0.12 0.01 0.08 -0.03 0.05 0.16 -0.05 -0.02 -0.11 -0.05 -0.00 -0.05 -0.07 0.02 0.05 0.04 0.01 -0.05 -0.07 -0.02 0.02 0.02 -0.01 -0.03 0.01 0.01 0.03 0.18 0.10 0.01 -0.21 -0.05 0.08 0.06 0.05 0.12 -0.07 -0.06 -0.11 0.01 -0.02 -0.17 -0.08 0.05 0.27 -0.00 0.11 0.17 -0.16 0.04 -0.06 -0.16 -0.04 -0.10 -0.02 0.05 0.08 0.06 -0.00 -0.10 -0.09 -0.03 -0.05 0.09 0.03 0.09 -0.10 -0.01 -0.02 0.23 0.13 0.08 -0.25 0.05 -0.10 0.16 -0.15 -0.00 0.01 -0.02 0.07 -0.05 -0.07 -0.04 0.03 0.01 0.07 0.00 -0.06 -0.07 0.04 -0.08 0.04 -0.11 -0.03 -0.06 0.02 0.06 0.12 -0.05 0.04 -0.08 -0.04 0.11 0.06 -0.08 0.09 -0.06 0.04 0.02 0.11 0.01 0.06 0.22 -0.08 0.04 -0.15 -0.02 0.08 -0.04 -0.09 0.07 0.05 -0.04 0.04 -0.06 0.01 -0.01 0.01 0.02 -0.01 -0.03 0.02 0.01 0.07 -0.11 0.06 -0.06 0.04 -0.07 0.12 0.14 0.03 0.18 -0.02 -0.04 -0.15 0.09 0.08 -0.27 -0.05 0.02 0.38 -0.03 0.14 0.23 -0.21 0.16 -0.05 -0.19 0.06 -0.08 -0.06 0.10 -0.00 -0.05 0.02 -0.04 0.03 0.13 0.10 -0.07 0.16 -0.06 0.06 0.02 0.11 -0.15 0.11 -0.07 0.07 0.02 -0.08 -0.03 -0.04 0.04 -0.02 -0.02 0.00 -0.01 -0.04 -0.02 -0.01 -0.01 0.04 -0.03 -0.06 -0.04 -0.01 -0.00 0.14 0.11 -0.01 -0.03 0.04 0.04 0.10 -0.01 0.02 -0.07 0.03 0.09 0.01 -0.02 0.02 -0.05 0.02 -0.01 -0.20 -0.04 0.03 -0.12 0.04 0.02 0.14 -0.02 0.06 0.22 0.05 0.05 0.05 -0.03 0.01 -0.04 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 0.07 0.04 0.07 -0.00 -0.05 0.03 -0.07 -0.19 -0.20 0.01 -0.36 -0.00 -0.05 0.16 -0.16 0.05 0.21 0.03 -0.00 -0.23 -0.03 0.07 -0.15 0.21 0.12 0.22 0.20 0.04 0.37 0.01 0.04 0.04 -0.04 0.03 -0.01 0.01 0.18 -0.06 -0.05 0.02 -0.06 0.01 0.14 -0.03 0.10 -0.01 -0.07 0.04 0.01 -0.01 0.02 -0.02 0.07 0.02 0.03 -0.07 0.06 0.04 0.11 0.03 0.00 -0.01 0.01 -0.02 -0.07 0.05 0.10 0.08 0.13 -0.11 0.13 0.19 -0.00 -0.05 -0.16 -0.00 0.01 -0.15 -0.10 -0.04 0.01 0.05 -0.04 0.01 -0.01 -0.02 -0.17 0.01 -0.01 -0.18 0.02 -0.02 -0.16 -0.02 -0.09 -0.19 -0.01 -0.01 -0.07 -0.00 0.02 -0.08 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.06 -0.01 0.13 0.00 -0.01 0.16 -0.00 -0.02 -0.19 -0.02 -0.03 -0.16 0.08 -0.03 -0.16 0.02 0.00 -0.16 0.01 0.02 -0.16 0.02 -0.01 -0.21 -0.06 -0.08 -0.24 -0.01 -0.15 -0.17 0.07 0.01 -0.05 -0.07 0.05 -0.05 -0.24 -0.07 0.03 0.15 -0.11 0.01 -0.17 -0.06 0.23 0.06 -0.12 0.27 -0.06 -0.00 -0.00 -0.13 0.08 -0.01 -0.07 0.00 -0.00 -0.01 -0.09 0.01 0.08 0.06 -0.00 0.15 0.12 0.00 0.10 0.09 0.04 -0.01 -0.12 -0.14 -0.04 -0.07 -0.06 0.03 -0.05 0.05 -0.13 0.02 -0.02 0.14 0.04 0.10 -0.03 -0.11 -0.01 -0.05 -0.14 -0.03 0.05 -0.09 0.03 0.03 -0.11 -0.04 -0.05 0.02 -0.06 0.05 0.00 0.10 -0.06 0.03 -0.03 0.05 0.02 0.05 -0.10 0.05 0.05 0.14 0.01 -0.02 -0.00 -0.11 -0.07 -0.09 -0.15 0.04 0.08 -0.10 0.07 0.06 -0.11 0.03 -0.06 -0.20 -0.07 -0.07 -0.15 0.04 0.02 -0.11 -0.06 0.06 -0.14 -0.05 -0.04 0.04 -0.05 0.03 0.03 0.12 -0.33 0.04 0.02 0.29 0.11 0.18 -0.27 0.03 0.15 0.30 0.12 -0.03 0.09 -0.06 0.02 -0.02 0.12 -0.01 0.21 -0.18 0.02 -0.15 -0.07 0.03 -0.11 -0.13 0.04 0.04 0.16 -0.02 0.01 0.17 0.12 0.07 -0.07 -0.07 0.01 0.01 -0.09 -0.07 0.07 0.04 0.09 -0.08 -0.11 -0.11 0.06 0.04 -0.08 0.12 0.05 -0.07 0.11 -0.06 -0.00 0.01 0.01 0.01 0.01 -0.08 0.02 -0.04 -0.13 -0.09 0.03 0.08 0.06 -0.04 -0.07 -0.07 0.01 0.06 0.11 -0.03 0.04 -0.06 0.04 -0.06 -0.05 0.12 0.13 -0.11 0.21 0.04 -0.01 0.00 0.06 0.04 -0.04 0.03 -0.13 0.18 -0.07 -0.07 0.11 -0.14 0.00 0.01 -0.09 0.04 -0.01 -0.09 0.01 -0.06 -0.14 -0.10 0.00 0.07 0.21 -0.18 -0.16 -0.21 0.10 0.03 0.24 -0.18 0.10 -0.13 0.13 -0.16 -0.12 0.21 -0.03 -0.07 -0.04 -0.00 0.06 -0.16 0.07 0.02 -0.11 -0.01 0.10 0.19 -0.01 0.01 -0.08 0.04 -0.07 -0.07 0.05 0.02 -0.13 -0.02 -0.04 0.05 -0.05 0.04 0.08 -0.02 -0.01 -0.09 0.01 0.03 -0.06 0.05 -0.02 0.13 -0.03 -0.02 0.13 -0.07 0.01 0.16 -0.03 -0.02 0.14 -0.01 -0.06 -0.04 -0.03 0.04 -0.03 0.02 -0.07 -0.04 -0.01 0.06 -0.03 0.02 0.11 -0.12 0.00 0.00 -0.08 0.00 -0.02 0.13 0.01 -0.04 0.16 -0.02 0.01 0.17 -0.11 0.00 0.21 -0.02 -0.00 0.21 -0.03 -0.01 0.14 -0.17 -0.04 0.15 0.08 0.03 0.20 -0.06 -0.03 -0.05 -0.02 -0.01 -0.04 0.03 0.31 -0.20 -0.09 -0.02 -0.08 0.03 0.36 -0.19 -0.05 -0.02 -0.05 -0.03 -0.04 0.07 0.00 -0.00 -0.04 0.01 -0.02 -0.01 0.02 -0.01 0.05 0.01 -0.04 -0.09 -0.00 0.01 0.04 -0.02 -0.08 -0.01 0.01 -0.08 0.03 -0.04 -0.01 0.06 0.01 -0.01 -0.07 -0.02 0.05 -0.01 0.01 0.07 0.02 0.01 -0.02 -0.06 -0.03 0.02 0.01 0.00 -0.02 -0.05 -0.02 0.00 0.01 -0.01 -0.01 0.01 0.02 -0.02 0.01 -0.01 -0.03 -0.00 0.02 -0.03 0.01 -0.01 0.14 -0.04 -0.03 0.18 0.04 0.05 -0.08 -0.06 -0.06 0.00 -0.12 -0.02 -0.06 -0.05 -0.00 -0.00 -0.09 -0.02 0.00 0.04 0.00 0.07 0.00 0.01 0.05 -0.00 -0.03 -0.02 0.02 -0.00 -0.01 -0.01 0.01 -0.02 0.03 0.01 0.36 -0.09 -0.07 0.43 0.07 0.14 0.40 -0.10 -0.11 0.50 0.07 0.19 0.03 -0.01 0.05 0.14 -0.13 0.02 -0.04 0.04 0.02 -0.10 -0.07 0.02 -0.03 -0.02 0.03 0.03 0.06 0.00 0.05 -0.08 -0.04 -0.02 -0.09 -0.04 0.01 0.07 -0.09 -0.01 0.05 -0.05 -0.05 0.01 0.03 0.03 -0.01 0.06 -0.05 -0.01 -0.10 0.01 0.07 -0.09 0.02 0.18 -0.10 0.00 0.15 -0.08 0.03 0.00 0.01 -0.03 -0.00 0.03 0.03 -0.01 0.05 -0.02 -0.01 0.03 -0.15 0.02 0.02 0.07 -0.02 0.02 -0.13 -0.00 -0.18 -0.04 -0.11 -0.07 0.04 0.19 -0.22 0.04 0.27 -0.05 -0.01 0.12 -0.08 0.07 0.07 -0.12 -0.03 0.15 -0.03 0.02 0.16 -0.09 0.11 -0.01 0.03 -0.09 0.00 0.05 -0.31 0.09 0.11 0.14 0.00 0.10 -0.42 0.13 0.06 0.20 0.04 0.04 0.00 -0.03 -0.06 -0.05 0.04 -0.01 0.08 -0.06 -0.02 0.04 0.05 -0.01 -0.01 -0.03 -0.05 -0.06 -0.04 -0.02 0.06 -0.06 -0.02 -0.06 -0.05 -0.04 0.01 0.02 0.06 -0.00 0.01 0.03 0.01 -0.01 0.02 0.01 -0.02 0.02 0.01 0.09 0.07 -0.00 0.06 0.05 -0.02 0.05 0.04 -0.00 0.08 0.07 0.01 -0.01 0.02 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.00 -0.02 -0.14 0.02 0.04 0.15 -0.00 0.05 0.04 0.08 0.15 0.02 0.16 0.05 -0.05 0.05 0.03 -0.01 0.05 0.05 0.01 0.08 0.07 -0.02 0.07 0.02 0.01 0.08 0.14 -0.02 0.13 0.06 -0.01 0.02 0.02 -0.00 0.03 0.02 -0.34 0.08 0.11 0.34 0.02 0.14 -0.44 0.12 0.10 0.46 0.05 0.16 -0.05 0.08 0.00 -0.02 -0.13 -0.03 -0.00 -0.09 0.07 0.07 0.18 0.04 -0.01 -0.02 -0.04 -0.02 0.08 -0.06 0.06 0.11 -0.03 0.08 -0.16 0.02 0.02 0.12 -0.01 0.02 -0.11 0.06 0.07 0.04 -0.07 0.01 -0.07 0.07 -0.04 -0.09 0.03 0.03 0.06 -0.01 0.04 -0.09 0.04 0.07 -0.01 -0.03 0.03 0.02 -0.03 0.02 -0.02 0.04 -0.02 -0.02 0.01 -0.00 0.02 -0.02 -0.08 0.09 -0.01 -0.14 -0.10 -0.02 -0.16 -0.08 -0.01 -0.03 -0.18 0.05 -0.02 -0.09 0.06 0.08 -0.13 0.05 -0.04 0.14 -0.01 0.15 0.04 -0.03 0.14 -0.02 -0.10 0.06 -0.04 -0.01 0.05 -0.03 -0.04 0.07 0.05 0.06 -0.23 0.13 0.01 -0.30 -0.11 -0.04 -0.32 0.13 0.07 -0.44 -0.08 -0.18 -0.05 0.05 -0.06 -0.07 -0.09 -0.03 0.05 -0.10 0.05 -0.08 -0.13 -0.03 0.01 -0.03 0.08 0.06 -0.03 0.03 0.06 0.03 -0.04 -0.02 0.33 0.05 0.03 0.15 0.05 0.03 -0.06 -0.02 0.10 0.04 -0.02 0.03 0.11 -0.14 0.04 -0.06 -0.01 0.08 0.02 0.05 -0.02 -0.08 0.01 0.04 0.04 0.02 0.04 0.03 0.02 0.03 0.01 -0.05 -0.01 -0.01 0.00 0.01 -0.01 0.02 -0.13 0.09 0.01 -0.02 0.15 -0.05 -0.02 -0.06 -0.05 0.08 -0.13 -0.02 -0.12 -0.08 0.10 -0.01 -0.19 -0.03 0.06 0.02 0.04 0.15 0.01 0.10 0.15 0.03 -0.01 -0.02 0.07 0.05 0.04 0.01 0.01 0.06 -0.08 -0.09 -0.32 0.17 0.09 -0.02 0.13 -0.15 -0.47 0.20 0.08 -0.11 0.01 0.01 0.01 0.00 0.09 0.10 -0.15 -0.03 -0.05 -0.05 0.05 0.06 -0.06 -0.05 0.00 0.02 -0.06 -0.06 -0.09 0.04 0.07 0.36 -0.00 -0.05 0.03 -0.04 -0.03 -0.09 -0.02 -0.03 0.10 0.05 -0.03 0.09 -0.18 -0.06 0.04 -0.01 -0.01 0.11 0.07 -0.11 -0.08 0.02 -0.01 0.02 0.06 -0.02 -0.03 0.02 -0.04 -0.01 -0.07 -0.03 0.03 0.02 0.00 -0.02 0.01 -0.01 -0.01 -0.00 0.04 0.14 -0.08 0.11 0.06 0.03 0.15 0.09 0.15 -0.07 0.26 0.06 0.03 0.02 0.10 -0.01 0.00 0.05 -0.09 -0.22 -0.03 -0.26 -0.07 0.11 -0.06 -0.02 0.04 0.03 -0.03 -0.00 -0.08 -0.11 -0.11 -0.03 0.01 0.01 0.00 0.10 -0.18 0.22 0.10 0.10 0.08 -0.01 0.03 0.39 0.11 0.12 -0.01 -0.06 0.05 0.09 0.04 0.01 0.05 -0.02 -0.05 0.17 -0.06 -0.05 -0.02 0.08 -0.11 0.02 -0.01 0.09 -0.01 -0.07 0.01 0.01 0.06 -0.02 -0.07 0.18 -0.03 -0.10 -0.11 0.08 0.00 -0.04 0.02 -0.06 0.08 0.02 -0.20 -0.16 0.01 -0.07 0.11 -0.02 -0.06 -0.07 0.04 -0.03 0.01 -0.05 -0.04 0.02 -0.01 -0.08 0.01 0.07 -0.03 -0.01 -0.01 -0.04 0.02 0.03 -0.02 -0.04 0.02 -0.00 0.09 -0.01 -0.43 -0.14 -0.16 -0.18 -0.41 0.07 -0.11 -0.07 0.07 0.01 -0.12 0.06 -0.18 0.28 -0.02 0.15 0.09 -0.09 0.03 -0.00 -0.17 -0.02 -0.05 -0.03 -0.00 0.01 -0.01 -0.04 0.02 0.06 -0.05 -0.05 0.02 -0.02 0.13 0.06 -0.03 -0.02 0.01 0.02 0.11 -0.02 -0.04 -0.12 -0.09 0.01 -0.06 0.06 0.15 -0.00 -0.02 -0.01 0.06 -0.05 -0.03 0.14 0.13 0.18 0.01 0.02 -0.00 0.13 -0.04 -0.03 -0.16 0.01 -0.07 0.06 0.12 -0.09 0.03 -0.14 0.02 0.11 0.00 -0.08 -0.12 -0.03 -0.01 -0.01 -0.10 0.01 -0.00 0.08 -0.18 -0.06 -0.07 -0.17 -0.05 0.03 -0.05 0.05 0.10 -0.09 -0.02 -0.11 -0.01 0.01 0.06 -0.02 0.00 -0.06 0.05 0.11 -0.05 0.05 -0.12 0.06 -0.03 -0.01 -0.15 0.08 -0.07 -0.13 -0.18 -0.07 0.01 -0.24 -0.11 -0.14 0.07 -0.06 0.09 0.03 -0.01 0.14 -0.17 -0.06 -0.08 -0.25 -0.13 0.12 -0.10 0.01 0.08 -0.14 0.01 -0.08 0.02 0.18 0.02 0.06 -0.17 -0.00 0.15 0.09 -0.08 0.24 -0.08 0.13 -0.01 0.04 0.15 0.11 0.09 -0.05 -0.09 -0.07 -0.07 -0.04 0.08 -0.03 0.02 0.05 0.11 0.10 -0.03 -0.06 0.02 -0.03 0.03 -0.02 0.02 0.02 -0.03 0.06 -0.02 -0.01 -0.09 -0.01 0.02 -0.10 -0.06 -0.02 -0.06 -0.08 0.00 0.06 0.06 -0.06 -0.03 0.03 -0.08 -0.10 0.04 0.04 0.14 0.06 -0.02 -0.04 -0.08 -0.00 -0.05 -0.07 -0.04 -0.04 -0.07 0.01 -0.02 -0.06 -0.06 -0.07 0.03 0.02 -0.05 0.00 0.08 0.05 0.21 -0.02 0.22 0.02 -0.28 -0.10 0.16 -0.02 -0.29 -0.01 -0.06 -0.14 -0.02 -0.15 -0.03 0.13 0.24 0.13 0.24 0.01 0.37 -0.00 -0.03 -0.05 -0.08 0.04 -0.04 -0.07 -0.11 -0.11 -0.04 0.07 -0.07 -0.06 -0.19 -0.07 0.09 0.09 -0.09 0.06 0.17 0.10 0.01 -0.09 0.00 -0.14 -0.11 0.00 0.13 0.05 -0.01 -0.13 -0.15 0.04 0.01 0.06 -0.02 0.13 -0.02 -0.13 0.01 -0.00 -0.13 -0.02 0.07 0.10 0.01 -0.06 0.14 -0.03 0.19 -0.07 0.02 -0.12 -0.01 0.05 0.04 0.01 -0.03 0.02 -0.11 0.08 -0.00 -0.05 -0.02 0.01 -0.07 -0.07 0.11 0.01 -0.02 -0.08 0.07 -0.01 0.08 0.03 -0.06 -0.07 0.05 -0.03 -0.03 -0.03 0.05 0.01 -0.01 0.04 0.15 -0.00 -0.11 0.07 -0.01 -0.04 0.03 -0.07 0.14 0.01 -0.16 -0.06 0.02 -0.36 -0.05 -0.08 -0.14 0.34 0.00 -0.08 -0.26 -0.04 -0.21 0.02 0.09 0.07 -0.01 -0.10 0.11 0.01 -0.08 -0.04 0.08 -0.01 -0.03 0.07 -0.22 0.07 0.05 0.13 0.08 0.04 0.13 -0.01 -0.02 -0.05 -0.03 -0.10 -0.02 0.00 0.10 0.00 0.03 -0.03 -0.02 0.04 0.04 0.07 -0.02 -0.02 -0.00 0.01 -0.01 -0.01 0.06 0.01 -0.01 -0.17 0.00 -0.01 -0.18 0.07 -0.17 0.05 0.04 0.01 -0.01 -0.05 -0.08 -0.05 0.08 -0.01 0.13 -0.05 -0.01 0.05 0.01 -0.02 0.04 0.07 -0.03 0.02 0.00 -0.01 -0.05 -0.00 0.05 0.04 -0.03 -0.02 -0.02 -0.03 0.02 0.01 -0.01 0.01 -0.00 -0.02 -0.23 -0.03 0.16 -0.07 -0.05 0.08 -0.02 0.08 -0.20 0.01 0.21 0.10 -0.05 0.47 0.08 0.13 0.16 -0.41 -0.04 0.05 0.26 0.02 0.18 -0.01 -0.05 0.06 0.01 0.06 -0.04 -0.02 0.11 -0.01 -0.03 0.04 0.01 -0.03 0.16 -0.03 -0.05 0.03 -0.04 0.02 0.08 -0.04 -0.02 -0.01 -0.05 -0.07 0.04 0.01 0.09 0.02 -0.03 0.14 0.10 0.02 -0.05 -0.05 0.06 -0.05 -0.02 -0.07 -0.00 -0.01 0.02 0.01 -0.04 0.12 -0.05 -0.04 0.02 -0.07 -0.12 0.04 0.08 -0.07 -0.01 -0.04 -0.01 0.06 -0.03 -0.07 -0.09 0.00 -0.10 -0.13 -0.00 0.01 0.10 -0.03 -0.03 0.07 -0.01 -0.03 -0.03 -0.02 0.02 0.05 -0.01 0.03 -0.04 0.05 0.02 -0.01 0.01 0.01 -0.00 0.00 0.12 0.05 0.04 -0.03 0.18 -0.05 -0.29 -0.14 0.24 -0.06 -0.40 -0.10 -0.05 -0.33 -0.10 -0.20 -0.11 0.25 0.19 0.09 0.03 -0.04 0.24 -0.05 0.02 0.11 0.01 -0.08 -0.09 -0.03 0.10 -0.04 0.01 0.03 -0.00 -0.01 0.13 0.00 -0.05 0.06 -0.01 0.04 0.03 0.02 0.05 0.02 0.05 -0.09 -0.04 -0.06 -0.00 -0.03 -0.01 0.09 0.10 0.02 -0.00 -0.03 0.00 -0.08 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.11 -0.02 0.06 0.01 0.11 -0.01 -0.02 -0.10 -0.02 -0.05 -0.04 -0.08 -0.04 0.04 0.06 0.06 -0.01 0.09 -0.01 -0.12 -0.14 0.02 -0.00 -0.00 0.04 -0.02 -0.02 -0.01 -0.00 -0.00 -0.05 0.04 -0.04 0.02 0.00 0.02 -0.00 0.04 -0.00 0.01 -0.18 -0.06 -0.25 0.02 -0.32 -0.01 0.17 0.08 -0.11 -0.09 0.25 0.02 0.04 0.18 0.12 0.16 0.06 -0.03 -0.31 -0.13 -0.23 -0.11 -0.42 0.11 -0.08 0.02 0.02 -0.04 -0.07 -0.03 -0.10 0.06 0.04 0.06 0.00 0.00 -0.06 0.04 0.01 0.18 -0.00 0.08 0.01 0.02 0.04 0.02 0.04 -0.04 -0.05 -0.06 -0.04 0.08 -0.08 0.07 -0.08 0.00 -0.10 -0.02 0.14 0.11 0.02 0.06 -0.01 0.01 -0.00 0.02 0.00 -0.12 0.12 -0.00 -0.12 -0.18 0.05 0.00 -0.03 0.17 -0.02 0.01 0.09 0.05 -0.07 0.08 0.03 0.05 -0.12 -0.03 -0.14 -0.09 0.05 0.13 -0.01 -0.04 0.05 -0.00 -0.03 -0.06 0.00 -0.03 -0.02 -0.04 0.01 0.07 -0.01 0.02 -0.02 -0.03 -0.04 -0.01 0.09 0.05 0.10 0.18 0.18 -0.17 -0.19 -0.01 -0.22 -0.20 0.04 -0.16 0.19 0.09 0.15 0.06 0.05 -0.09 -0.02 0.05 0.35 -0.20 0.27 0.12 -0.09 -0.03 0.03 -0.09 -0.04 -0.04 -0.06 0.07 0.01 -0.08 -0.08 -0.09 -0.05 0.02 0.01 -0.19 -0.09 -0.05 0.06 0.09 -0.10 -0.07 -0.04 0.20 -0.03 0.13 -0.01 0.05 -0.03 0.12 -0.01 0.09 -0.03 0.04 0.06 -0.04 0.04 0.04 0.03 -0.04 0.05 0.01 0.06 -0.12 -0.06 -0.07 -0.10 0.02 0.21 -0.16 -0.16 -0.25 -0.07 -0.16 -0.05 -0.01 0.07 -0.04 -0.00 -0.04 -0.02 -0.01 -0.03 0.02 0.02 -0.03 0.09 -0.15 -0.07 -0.09 -0.10 -0.03 0.07 -0.07 0.06 -0.04 -0.07 0.03 -0.05 -0.06 0.00 0.05 -0.02 0.00 -0.05 -0.01 0.17 -0.05 0.09 0.03 -0.05 0.01 -0.11 0.05 0.03 0.03 -0.10 0.07 -0.04 -0.06 0.01 -0.13 0.03 0.03 0.09 0.01 0.12 -0.06 0.08 -0.25 -0.10 -0.04 -0.19 -0.08 -0.15 -0.09 -0.07 0.14 -0.01 -0.02 -0.30 -0.08 0.14 0.32 -0.05 0.15 0.13 0.03 -0.04 -0.03 -0.02 0.06 -0.01 0.07 0.03 -0.05 0.03 -0.06 0.15 -0.05 0.03 -0.03 -0.07 -0.03 0.02 0.03 0.02 0.03 -0.02 -0.02 -0.09 0.01 0.06 -0.08 -0.03 -0.08 0.11 -0.12 -0.12 0.24 0.11 0.20 -0.12 0.01 -0.06 -0.11 0.04 0.03 -0.16 -0.05 -0.04 -0.14 0.04 0.06 -0.05 -0.08 -0.02 -0.02 0.08 0.05 0.04 -0.03 0.01 0.05 0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.07 0.00 -0.20 0.02 -0.09 -0.08 -0.07 -0.07 -0.25 -0.05 0.01 -0.20 -0.11 -0.10 -0.07 0.01 0.05 -0.12 0.04 0.04 -0.07 0.03 0.11 -0.20 0.12 0.07 -0.11 -0.15 -0.06 -0.11 0.18 0.11 -0.19 -0.05 -0.04 -0.20 0.08 0.05 -0.13 -0.10 0.07 -0.29 0.12 -0.15 0.07 0.03 -0.02 -0.02 0.00 0.07 -0.06 -0.07 -0.07 -0.04 0.01 -0.09 0.13 -0.05 0.01 -0.07 0.07 0.11 0.01 0.03 -0.01 -0.00 -0.07 0.01 0.03 -0.06 0.00 0.01 0.07 -0.01 -0.10 0.05 0.03 -0.20 -0.02 -0.05 0.02 -0.08 -0.07 0.09 0.05 -0.05 -0.03 -0.09 0.04 0.05 0.05 0.05 0.01 -0.02 0.03 -0.01 0.06 -0.02 0.03 -0.05 0.01 0.04 0.08 -0.01 -0.01 0.02 -0.01 -0.00 -0.01 0.04 -0.09 -0.06 -0.26 0.04 -0.28 -0.02 -0.15 -0.10 0.27 -0.01 -0.31 -0.05 0.08 0.26 0.05 0.22 0.06 -0.25 0.18 0.05 0.24 0.03 0.26 -0.01 0.03 -0.01 0.03 0.01 0.05 -0.03 0.15 0.02 -0.02 0.13 -0.03 0.05 0.04 0.01 -0.02 0.14 0.04 0.07 0.25 0.09 -0.07 -0.04 -0.00 0.22 -0.16 -0.24 -0.22 0.05 -0.02 0.14 -0.17 0.06 -0.01 0.09 -0.13 -0.18 -0.00 0.04 -0.04 0.01 0.04 -0.02 0.00 0.14 0.01 -0.01 0.09 0.01 -0.22 0.17 0.15 0.14 0.07 0.11 -0.00 0.02 -0.02 0.00 -0.00 0.04 0.01 0.01 0.02 -0.00 0.00 -0.05 0.01 0.05 0.09 -0.00 0.01 0.06 0.06 -0.11 0.01 -0.04 -0.08 0.00 0.02 0.10 -0.02 -0.01 0.06 -0.01 0.01 0.02 -0.09 0.01 -0.04 -0.00 0.02 -0.00 0.10 0.02 -0.05 -0.00 0.00 -0.15 -0.03 -0.03 -0.03 0.21 -0.02 -0.01 -0.23 -0.00 -0.14 -0.00 0.08 0.07 0.11 -0.06 0.02 0.08 0.27 0.11 0.03 -0.14 0.08 0.02 0.18 0.10 -0.11 -0.13 0.07 -0.08 -0.05 -0.01 0.01 0.00 0.01 -0.04 0.02 0.04 0.03 0.02 -0.01 0.06 -0.07 0.02 -0.00 0.03 -0.07 -0.08 0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 -0.11 0.02 0.01 0.15 -0.03 0.01 -0.03 -0.02 -0.04 0.05 0.07 0.01 -0.04 -0.11 0.07 0.04 -0.04 -0.01 -0.08 0.04 0.06 0.04 0.08 0.01 -0.03 -0.00 -0.00 0.06 0.03 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.05 0.02 -0.08 -0.03 -0.36 0.03 -0.28 -0.05 -0.11 -0.10 0.31 -0.03 -0.31 -0.07 0.10 0.22 0.07 0.17 0.06 -0.25 0.20 0.04 0.33 0.03 0.29 0.01 -0.01 -0.03 -0.01 -0.05 0.07 0.05 0.03 -0.02 -0.03 -0.03 0.06 0.07 -0.05 -0.02 0.02 -0.01 0.11 -0.02 0.07 -0.00 -0.01 -0.00 -0.01 0.02 0.01 0.04 0.02 0.00 -0.00 0.00 -0.07 -0.01 -0.01 -0.02 0.05 0.04 0.01 0.04 0.01 -0.02 0.04 0.01 -0.12 0.13 0.04 0.12 0.15 0.06 -0.10 -0.10 -0.11 0.14 -0.11 -0.13 0.01 -0.01 -0.06 -0.01 0.05 0.00 0.01 0.04 0.18 -0.04 -0.01 0.06 -0.11 -0.05 -0.06 0.14 -0.05 -0.09 -0.03 -0.01 -0.01 0.03 -0.01 -0.01 -0.04 -0.10 -0.03 0.05 -0.12 -0.04 -0.08 -0.00 -0.31 -0.04 -0.26 0.06 0.00 0.01 0.37 -0.06 -0.12 0.06 0.04 0.07 0.04 0.05 0.04 0.01 -0.09 -0.02 -0.11 0.06 -0.18 0.06 -0.14 -0.10 -0.09 0.16 -0.11 -0.12 -0.07 -0.14 -0.12 -0.01 -0.17 -0.20 -0.01 -0.20 0.04 0.01 -0.24 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.00 -0.01 0.01 0.01 0.00 0.00 0.03 0.07 0.01 -0.01 -0.06 -0.05 -0.01 -0.01 -0.03 -0.01 -0.01 -0.10 0.06 -0.07 -0.09 0.06 0.12 0.13 -0.04 -0.10 0.12 -0.07 0.08 -0.01 -0.01 -0.03 0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 0.01 -0.06 -0.00 0.01 -0.01 -0.00 -0.01 -0.24 0.08 -0.16 -0.00 -0.10 -0.08 0.28 -0.04 -0.24 0.04 0.16 -0.06 -0.02 -0.12 0.08 -0.21 0.05 0.24 0.23 -0.08 0.13 0.05 0.06 0.08 -0.04 -0.02 -0.04 -0.02 -0.02 0.02 0.51 -0.16 -0.16 0.19 0.03 0.07 -0.16 0.01 0.05 -0.04 -0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.06 0.03 -0.01 0.01 -0.02 0.00 0.01 0.07 0.01 -0.01 -0.04 0.00 -0.09 -0.03 -0.03 -0.03 0.03 0.03 0.10 -0.04 0.05 0.10 -0.01 0.01 -0.06 0.02 0.00 -0.06 0.01 -0.04 0.02 -0.06 -0.02 -0.02 0.03 0.00 -0.01 -0.03 0.00 -0.01 0.02 -0.01 -0.08 -0.03 -0.01 -0.02 0.03 0.02 0.17 -0.05 0.14 0.11 0.08 0.01 -0.08 0.03 -0.02 -0.03 0.01 0.01 0.07 0.07 0.03 0.18 -0.01 -0.02 -0.14 0.01 -0.17 -0.05 -0.12 0.00 0.00 -0.11 -0.05 -0.01 0.05 0.01 0.74 -0.23 -0.25 0.06 0.03 0.05 -0.22 -0.04 0.06 -0.02 0.06 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.05 -0.01 0.02 -0.02 0.04 0.02 0.03 -0.03 -0.01 -0.03 -0.02 -0.03 -0.06 0.01 0.00 0.04 0.00 -0.01 0.03 -0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.03 -0.01 -0.00 0.02 0.02 0.03 -0.01 -0.00 0.00 -0.01 0.02 -0.00 0.02 -0.04 -0.02 -0.07 0.01 -0.02 0.06 0.00 0.04 0.04 0.04 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.01 0.05 -0.00 0.02 0.04 -0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.02 0.02 -0.03 -0.01 -0.00 0.02 0.06 0.05 -0.38 0.06 0.07 0.79 0.10 0.30 0.12 -0.09 -0.02 -0.21 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 -0.03 -0.01 0.03 0.03 0.01 -0.00 -0.08 -0.03 -0.01 0.05 0.03 0.11 0.04 0.05 0.06 -0.04 -0.03 -0.06 0.01 -0.00 -0.06 -0.02 -0.05 -0.05 0.02 0.05 -0.05 0.01 -0.02 0.02 0.03 0.03 0.02 -0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.07 0.03 -0.04 -0.05 -0.04 -0.07 0.01 -0.07 -0.11 -0.04 0.04 -0.13 0.01 0.17 -0.02 -0.12 0.01 -0.07 -0.03 -0.07 -0.10 -0.01 -0.06 -0.13 0.02 -0.01 0.00 -0.02 -0.04 0.01 0.04 0.03 -0.00 -0.02 0.00 0.52 -0.06 -0.06 0.61 0.03 0.17 -0.19 0.18 0.03 -0.20 -0.10 -0.08 0.04 -0.01 0.01 0.01 -0.05 0.09 0.00 -0.02 0.00 0.00 -0.02 0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.10 0.02 -0.01 -0.05 0.00 -0.13 0.00 0.01 0.08 -0.08 -0.02 0.12 0.01 -0.05 -0.08 0.04 -0.00 0.07 -0.02 -0.04 0.01 -0.04 -0.10 0.02 -0.00 0.02 -0.03 -0.06 0.11 -0.16 0.21 -0.12 0.06 0.08 -0.02 -0.09 0.17 -0.20 0.03 0.07 -0.05 -0.01 0.06 0.07 -0.00 0.05 0.05 0.22 -0.03 0.14 -0.03 0.20 -0.04 0.12 0.00 -0.15 -0.11 0.18 0.02 0.07 0.09 -0.00 0.12 -0.03 -0.21 0.04 -0.05 0.17 0.04 0.04 0.03 -0.27 0.30 -0.12 0.12 0.12 -0.02 0.21 -0.18 -0.11 -0.15 -0.03 -0.04 -0.15 0.14 0.06 0.08 0.11 0.05 0.03 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.08 -0.10 -0.02 0.01 -0.02 -0.00 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.09 -0.02 -0.11 0.05 0.01 0.09 -0.01 -0.03 0.06 -0.02 0.01 -0.11 -0.01 0.09 0.07 0.04 -0.13 0.06 -0.06 -0.13 0.02 -0.01 -0.00 -0.04 -0.01 0.05 -0.08 -0.03 0.09 0.01 -0.24 0.25 -0.08 -0.02 0.07 0.05 -0.21 0.28 -0.02 0.00 -0.01 0.03 0.02 -0.04 0.23 0.02 -0.01 -0.05 0.21 -0.11 0.03 -0.01 0.00 -0.07 0.03 -0.04 0.18 -0.06 -0.05 0.08 -0.06 -0.12 0.00 -0.01 0.07 0.01 0.05 -0.00 -0.07 -0.07 0.08 -0.11 -0.40 0.23 0.16 0.02 0.00 -0.22 0.22 0.14 -0.08 0.02 0.01 0.10 0.04 -0.02 0.05 0.01 -0.02 -0.00 0.04 -0.08 0.01 0.01 -0.01 0.00 -0.04 0.05 -0.03 -0.01 0.01 -0.00 -0.02 0.00 0.02 0.06 -0.02 -0.01 -0.07 0.00 -0.13 0.06 -0.03 0.10 -0.12 0.01 0.10 -0.01 0.08 -0.07 0.03 -0.04 -0.05 0.03 -0.06 -0.11 -0.04 -0.15 0.07 -0.02 0.03 0.00 -0.01 0.02 -0.06 -0.14 0.22 0.12 0.13 -0.05 -0.10 -0.13 0.26 0.06 0.15 -0.13 -0.02 0.02 -0.03 -0.00 0.04 0.06 -0.01 0.02 0.07 -0.20 0.15 0.00 0.12 -0.01 -0.11 -0.01 0.11 0.04 -0.03 -0.12 -0.14 -0.16 -0.04 -0.06 0.08 -0.01 0.10 0.08 0.09 -0.07 0.05 -0.28 0.21 0.24 0.21 -0.05 0.23 0.17 0.09 -0.15 -0.09 -0.11 -0.10 0.06 -0.02 0.09 0.08 0.07 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 -0.06 0.06 0.00 -0.12 0.14 0.01 0.03 -0.01 0.00 0.08 -0.03 0.00 0.01 -0.07 0.08 0.02 -0.05 -0.04 0.05 -0.04 -0.03 0.07 -0.06 0.02 -0.05 0.00 0.03 -0.12 0.00 -0.05 -0.09 -0.00 0.06 -0.11 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 -0.04 -0.03 0.31 -0.10 0.18 -0.04 0.20 0.03 0.33 -0.05 -0.15 0.03 0.19 0.06 -0.08 0.28 0.05 0.30 -0.05 -0.24 0.33 -0.07 0.21 0.01 0.24 -0.04 -0.03 -0.04 0.03 -0.16 0.01 -0.04 0.03 0.01 0.01 0.13 -0.02 0.02 -0.03 0.00 0.00 -0.08 -0.08 -0.04 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.04 -0.07 0.01 -0.02 -0.01 -0.02 -0.03 -0.01 -0.05 0.02 -0.01 -0.12 0.04 0.01 -0.02 -0.01 -0.04 0.07 -0.01 0.00 0.03 -0.05 0.04 0.07 -0.15 -0.02 -0.09 0.17 -0.06 0.01 0.10 -0.03 -0.05 -0.13 -0.01 0.00 -0.08 -0.02 0.02 -0.04 0.09 0.10 -0.10 -0.10 0.01 0.11 0.39 -0.01 0.36 0.02 0.04 0.04 -0.04 0.05 0.09 0.02 -0.09 0.15 0.03 -0.07 0.13 0.03 -0.05 -0.14 0.02 -0.00 -0.08 -0.24 0.26 0.10 0.10 0.01 -0.06 0.11 -0.01 0.04 -0.14 0.18 -0.05 -0.00 -0.10 -0.07 -0.02 -0.24 -0.20 -0.02 -0.03 -0.06 0.19 -0.08 -0.16 0.01 0.04 0.04 -0.04 0.03 0.11 0.06 0.00 -0.03 0.02 0.00 -0.03 0.01 -0.02 -0.03 0.01 -0.00 0.01 0.02 -0.00 0.01 0.00 0.01 0.01 -0.02 -0.14 0.07 0.00 0.03 -0.01 0.05 -0.11 -0.01 0.02 -0.03 -0.01 -0.01 0.08 -0.18 -0.02 -0.01 0.05 0.06 0.03 -0.01 0.06 0.05 0.12 0.00 0.03 0.00 0.02 0.04 -0.05 -0.07 0.08 -0.14 -0.03 -0.04 0.03 -0.32 0.04 0.35 -0.11 -0.01 -0.10 0.05 0.09 0.11 0.01 -0.00 -0.02 -0.15 0.05 -0.15 0.21 -0.21 -0.03 -0.16 0.03 0.12 0.08 -0.16 -0.03 0.11 -0.09 0.09 -0.09 0.06 0.16 -0.17 0.04 -0.14 0.05 -0.13 -0.01 0.00 -0.27 -0.22 0.01 0.05 0.06 -0.07 -0.12 -0.21 -0.07 0.03 0.05 0.03 0.09 0.13 0.02 0.01 -0.03 -0.06 -0.01 -0.00 -0.02 0.00 -0.03 -0.03 -0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.12 0.06 0.00 -0.01 0.00 -0.04 0.12 0.01 -0.00 -0.00 -0.01 -0.05 0.09 -0.15 0.01 0.01 -0.00 -0.02 -0.01 -0.06 -0.04 -0.04 -0.11 -0.05 -0.00 0.07 -0.03 -0.08 0.17 0.09 -0.02 -0.13 -0.00 -0.00 -0.01 0.43 0.09 0.27 0.00 -0.00 0.01 0.05 0.08 0.10 -0.00 0.01 0.01 0.15 -0.02 0.07 -0.16 0.21 -0.04 0.14 -0.00 -0.10 -0.23 0.24 0.06 -0.04 0.08 -0.06 0.11 -0.04 -0.16 0.07 -0.08 0.11 -0.04 -0.05 0.17 0.08 -0.29 -0.20 -0.02 -0.01 -0.01 -0.02 -0.08 -0.19 0.04 0.01 0.01 0.09 0.07 0.10 -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 0.03 -0.06 0.01 0.01 -0.03 0.03 0.05 0.00 -0.00 0.00 0.00 0.16 -0.06 -0.01 0.01 0.01 -0.01 0.07 0.01 0.00 -0.00 -0.01 -0.08 -0.12 0.16 -0.02 -0.06 0.09 -0.02 -0.02 0.05 -0.03 -0.06 -0.16 -0.06 0.01 -0.06 -0.00 0.00 0.00 0.07 0.01 0.15 0.04 0.03 0.01 0.39 -0.09 -0.35 -0.00 0.00 0.00 0.07 -0.10 -0.13 0.09 -0.06 0.11 -0.02 0.03 0.07 0.04 -0.05 -0.14 -0.03 -0.02 -0.14 -0.14 0.18 0.07 0.14 -0.02 -0.08 0.08 0.00 0.07 -0.21 0.20 -0.03 -0.03 -0.01 -0.01 0.07 0.30 0.26 0.02 -0.02 -0.02 -0.09 0.05 0.22 -0.00 -0.00 0.01 0.09 -0.10 -0.13 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 -0.03 -0.07 -0.05 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.03 0.10 -0.03 -0.01 0.01 -0.00 -0.03 -0.07 0.01 0.02 0.02 0.02 0.06 -0.16 0.02 -0.01 -0.02 -0.02 0.02 0.00 0.05 0.01 0.02 0.07 0.06 -0.02 -0.09 -0.00 0.07 -0.15 -0.15 0.11 0.14 0.04 0.01 0.04 0.18 0.49 0.22 -0.10 0.10 0.06 -0.10 -0.21 -0.10 0.01 -0.03 -0.01 -0.08 0.02 -0.03 0.09 -0.13 0.05 -0.05 -0.01 0.05 0.20 -0.19 -0.07 0.02 -0.02 0.06 -0.01 0.02 0.09 0.01 0.06 -0.07 -0.03 0.13 -0.16 -0.19 0.17 0.14 0.08 0.00 0.02 0.17 -0.07 0.01 -0.07 -0.02 -0.03 -0.14 -0.29 -0.02 0.02 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.01 0.02 -0.06 -0.05 -0.01 -0.05 0.02 -0.02 0.12 -0.02 -0.02 0.02 0.01 0.03 0.05 0.01 -0.01 0.06 -0.03 -0.07 -0.16 0.01 -0.00 -0.02 0.04 -0.02 -0.01 0.03 -0.02 -0.05 -0.13 -0.08 0.01 -0.03 0.01 -0.04 -0.03 0.14 0.09 0.17 0.01 -0.13 -0.06 -0.18 0.44 0.24 0.04 0.08 0.04 0.09 -0.22 -0.13 0.08 -0.03 0.06 -0.03 0.01 0.05 0.02 -0.05 -0.09 -0.04 -0.04 -0.14 -0.08 0.12 0.05 0.06 -0.00 -0.05 0.02 0.01 0.06 -0.22 0.17 -0.00 -0.02 -0.09 -0.05 0.19 0.16 0.19 -0.04 0.01 -0.03 -0.23 -0.04 0.01 0.04 0.11 0.02 0.11 -0.32 -0.06 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.02 -0.02 0.01 0.06 -0.02 0.00 0.07 -0.02 0.11 0.01 -0.02 -0.10 -0.08 -0.02 -0.03 -0.06 0.04 0.00 -0.08 0.04 -0.05 0.04 -0.10 0.05 -0.02 -0.10 -0.07 0.05 0.16 0.08 -0.06 0.16 0.15 0.08 -0.04 -0.16 0.12 -0.03 -0.16 0.11 0.07 0.20 0.13 0.11 -0.04 -0.11 -0.06 0.04 -0.13 -0.09 -0.05 0.03 0.03 -0.09 0.15 -0.11 -0.04 0.05 0.00 -0.15 0.20 0.18 0.11 -0.18 -0.14 -0.03 -0.02 0.02 -0.03 -0.05 -0.01 0.16 -0.27 0.18 0.27 0.16 0.00 -0.28 0.19 0.03 -0.03 -0.03 0.05 0.03 -0.05 0.06 -0.04 -0.15 -0.03 0.04 -0.18 -0.06 -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 -0.02 0.01 0.00 0.02 -0.01 -0.05 -0.02 0.05 -0.02 -0.05 -0.06 0.02 0.02 -0.02 0.00 -0.02 0.02 -0.03 -0.03 -0.05 -0.04 -0.03 0.05 0.12 0.06 0.03 0.11 0.08 -0.03 -0.11 -0.04 0.04 -0.10 0.05 -0.03 0.07 -0.04 -0.03 0.06 0.02 0.03 0.01 0.04 0.02 0.01 -0.03 -0.03 0.18 -0.05 0.12 0.01 0.24 -0.16 -0.21 0.06 0.25 0.26 -0.32 -0.05 -0.00 0.21 0.19 0.15 -0.02 -0.12 -0.20 0.09 -0.26 0.26 -0.31 0.01 -0.19 -0.09 0.01 -0.17 0.07 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.01 0.02 0.05 0.02 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.00 -0.02 0.00 0.06 0.01 0.04 0.05 0.04 -0.05 -0.02 -0.02 0.03 -0.01 0.02 -0.02 -0.09 -0.06 -0.00 -0.10 -0.06 0.00 0.01 0.03 -0.08 0.02 0.02 0.09 0.11 0.03 -0.04 0.10 -0.05 0.04 -0.08 0.04 0.03 -0.07 -0.01 -0.04 -0.01 -0.05 -0.03 -0.01 0.04 0.03 0.22 -0.08 0.17 -0.19 0.28 -0.04 -0.21 0.02 0.13 -0.07 -0.22 -0.24 -0.24 0.31 0.09 0.19 -0.05 -0.23 -0.23 0.03 -0.13 -0.04 -0.28 0.24 0.15 0.07 -0.02 0.12 -0.07 0.02 -0.01 -0.02 0.03 -0.03 0.02 -0.03 -0.02 -0.06 -0.02 -0.01 0.05 0.02 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.04 -0.00 -0.03 0.02 0.04 0.02 0.09 -0.06 0.01 0.09 -0.05 0.05 -0.11 0.04 0.03 -0.08 -0.16 0.05 -0.06 0.14 -0.04 -0.07 0.07 -0.03 -0.04 -0.06 0.03 -0.04 0.07 -0.15 0.11 -0.01 -0.00 0.06 -0.08 0.16 -0.10 0.03 0.02 -0.04 0.03 0.04 0.03 -0.01 0.00 0.02 -0.10 0.04 0.15 -0.39 0.29 0.02 0.05 -0.03 0.06 0.25 -0.14 0.03 0.37 -0.24 -0.02 0.12 -0.06 0.09 -0.05 0.03 0.04 -0.23 0.12 0.05 -0.05 -0.26 0.04 0.06 -0.06 0.02 -0.03 0.07 -0.11 0.02 0.01 -0.10 -0.00 -0.02 0.10 -0.01 -0.06 0.06 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.03 0.02 0.03 -0.04 0.06 -0.06 0.02 0.08 0.02 -0.04 -0.01 0.04 0.03 -0.08 -0.12 0.03 -0.06 0.13 -0.03 -0.02 0.04 -0.02 -0.04 -0.04 0.02 -0.02 -0.09 0.31 -0.05 -0.00 -0.01 0.07 0.09 -0.28 0.11 0.03 0.03 -0.04 -0.06 -0.07 -0.02 -0.01 0.00 0.01 -0.06 0.02 0.15 -0.31 0.26 -0.01 0.04 -0.03 0.03 0.17 -0.08 0.02 0.35 -0.18 0.06 0.15 -0.04 0.08 -0.04 0.02 -0.00 -0.17 0.05 0.05 -0.10 0.40 -0.01 0.06 -0.07 0.03 0.02 -0.15 -0.04 0.02 0.03 -0.09 0.04 -0.13 -0.03 -0.01 -0.06 0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 0.03 -0.02 0.03 0.02 0.03 0.08 -0.00 0.01 -0.01 0.01 -0.04 -0.03 -0.04 0.05 0.01 -0.02 0.14 0.02 0.02 -0.16 0.10 -0.01 -0.13 -0.05 0.02 0.11 -0.03 0.04 0.03 -0.05 0.17 -0.10 0.01 -0.03 -0.00 -0.06 -0.16 0.07 -0.02 -0.01 0.01 0.04 -0.03 -0.02 -0.20 0.01 -0.01 -0.09 -0.21 0.27 -0.05 -0.02 0.13 0.13 -0.28 -0.23 0.00 -0.25 -0.30 -0.19 0.01 0.10 -0.22 0.03 0.01 -0.20 -0.11 0.26 -0.03 0.02 0.02 -0.04 0.28 -0.05 0.01 0.01 -0.04 -0.03 -0.13 0.02 0.05 -0.06 0.01 -0.08 -0.00 -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 0.01 -0.00 -0.00 0.05 0.00 0.02 0.00 0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.05 0.01 0.01 0.01 0.00 0.03 -0.00 0.00 -0.03 0.01 0.00 -0.03 0.00 -0.00 0.03 -0.01 -0.00 0.00 -0.03 -0.03 0.01 0.00 -0.00 -0.00 0.01 0.04 -0.01 -0.02 0.01 0.01 -0.20 -0.02 -0.07 -0.03 0.01 -0.03 0.01 -0.07 0.06 -0.03 0.00 0.03 -0.00 -0.05 -0.06 -0.02 -0.03 -0.05 -0.04 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.03 0.04 -0.00 -0.01 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.00 0.02 0.03 0.01 0.09 -0.02 -0.02 0.88 0.10 0.35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.04 -0.00 -0.03 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.01 -0.00 -0.02 -0.04 0.01 -0.01 0.05 -0.00 0.02 -0.02 -0.02 0.03 0.01 -0.03 0.01 -0.00 0.01 -0.02 0.01 0.02 -0.01 -0.20 0.06 0.05 0.03 0.01 0.01 -0.03 0.00 -0.00 -0.01 -0.03 0.03 -0.06 0.01 -0.05 -0.11 0.05 -0.03 0.00 -0.03 -0.04 -0.00 -0.01 0.01 0.04 -0.01 -0.06 0.10 -0.09 0.01 -0.02 -0.05 0.02 0.01 -0.04 0.00 0.02 0.03 -0.02 0.00 0.02 0.00 0.87 -0.25 -0.20 -0.12 -0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.00 0.04 0.00 -0.01 -0.00 0.05 -0.03 -0.01 0.02 -0.03 0.01 0.01 -0.02 -0.02 0.00 0.12 0.06 -0.00 -0.09 -0.11 0.02 -0.08 0.16 -0.01 0.07 -0.12 -0.00 0.07 -0.02 -0.12 0.03 0.02 -0.01 -0.02 0.04 0.12 -0.04 0.08 -0.02 -0.01 0.03 0.03 0.03 -0.16 0.02 -0.03 -0.04 -0.16 0.19 -0.23 0.04 -0.10 -0.29 0.05 -0.19 0.05 -0.15 -0.17 -0.04 -0.02 0.08 0.07 -0.02 -0.21 0.29 -0.30 0.09 -0.12 -0.06 0.06 -0.03 -0.19 0.01 0.01 0.06 -0.03 0.01 0.07 0.01 -0.39 0.08 0.13 -0.18 -0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.02 0.01 0.03 -0.01 0.03 -0.03 0.00 -0.04 0.01 -0.01 -0.01 0.01 -0.07 -0.03 -0.02 0.04 -0.09 -0.02 -0.04 0.04 0.00 0.04 -0.15 -0.01 0.05 0.12 0.01 -0.06 -0.03 0.03 0.09 0.20 0.16 -0.03 0.00 -0.01 -0.02 -0.09 -0.17 0.06 0.01 -0.02 -0.00 -0.04 -0.04 -0.04 -0.02 -0.02 0.16 -0.18 0.20 -0.05 -0.11 0.02 -0.25 -0.30 0.27 0.08 0.10 -0.02 0.07 0.10 -0.01 0.07 0.19 -0.01 -0.18 0.27 -0.12 -0.11 -0.07 -0.01 0.07 0.21 0.27 0.02 0.01 0.06 -0.06 -0.01 -0.08 0.02 -0.09 -0.05 0.08 0.31 0.04 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.06 0.01 0.04 -0.04 0.02 -0.00 0.04 0.06 0.00 -0.06 -0.05 0.04 -0.21 -0.05 -0.05 0.17 -0.03 -0.02 0.02 -0.06 -0.02 -0.01 0.04 0.02 0.08 -0.05 -0.02 -0.09 0.13 0.17 0.23 0.02 -0.18 -0.22 -0.01 -0.06 -0.04 0.02 0.12 0.03 -0.02 -0.07 -0.00 -0.01 0.08 0.01 0.03 -0.02 0.00 -0.05 0.02 0.02 0.13 0.01 0.07 0.06 0.01 0.09 -0.18 0.09 -0.03 -0.03 -0.01 -0.06 0.07 -0.02 0.17 -0.12 0.21 -0.12 0.04 0.14 0.20 -0.10 -0.18 -0.19 0.04 0.12 -0.22 0.01 -0.12 0.18 -0.05 -0.29 0.19 -0.03 0.29 -0.14 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.03 0.02 -0.00 -0.00 -0.04 -0.01 0.01 -0.02 0.03 -0.11 0.03 0.05 -0.11 0.12 0.05 -0.02 -0.11 -0.04 -0.03 0.01 -0.10 0.01 -0.00 0.09 0.03 0.04 0.08 0.14 -0.05 0.07 0.15 -0.01 -0.02 -0.03 0.00 -0.03 -0.03 -0.01 -0.04 -0.00 0.01 -0.05 -0.01 0.11 0.04 -0.29 0.26 -0.23 -0.03 0.08 -0.07 -0.24 0.06 0.17 0.17 -0.26 0.20 -0.02 -0.13 0.00 -0.25 -0.10 0.09 -0.22 -0.04 -0.20 0.16 0.04 0.04 0.12 -0.00 0.04 0.12 0.04 0.10 -0.11 -0.01 0.14 -0.10 -0.04 -0.16 0.11 -0.02 -0.20 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 -0.01 0.02 -0.01 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.05 0.02 0.02 -0.06 0.04 -0.13 -0.04 -0.04 0.14 -0.01 -0.02 0.12 -0.02 0.01 -0.12 -0.01 0.02 0.03 0.06 -0.03 0.04 0.09 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.18 -0.15 0.26 0.13 0.21 -0.20 -0.11 0.09 0.32 -0.09 -0.20 -0.21 -0.16 -0.17 -0.23 -0.13 0.09 0.32 0.09 -0.11 0.31 0.07 0.19 -0.16 0.01 0.03 0.06 -0.02 0.03 0.08 0.02 0.08 -0.04 -0.01 0.08 -0.06 -0.01 -0.08 0.05 -0.01 -0.11 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 0.01 -0.01 0.00 0.01 -0.01 0.08 -0.04 -0.00 -0.10 0.06 0.01 0.01 0.00 0.02 -0.01 -0.01 0.04 0.04 -0.13 -0.06 -0.03 0.14 -0.05 0.05 -0.11 0.04 -0.04 0.11 0.06 -0.08 -0.03 -0.02 0.08 -0.06 -0.04 0.00 0.01 0.00 0.01 0.04 -0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.19 -0.15 0.24 0.12 0.22 -0.22 0.16 -0.10 -0.21 0.16 0.14 0.22 -0.12 -0.21 -0.28 -0.14 0.10 0.31 -0.15 0.11 -0.21 -0.13 -0.17 0.22 -0.07 -0.07 -0.03 0.05 -0.11 -0.06 -0.00 -0.00 0.03 0.01 -0.04 0.04 -0.00 0.04 -0.02 0.02 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 0.00 -0.01 0.01 0.02 -0.02 -0.01 0.04 0.10 -0.17 -0.03 0.18 -0.00 -0.00 0.01 -0.00 -0.04 0.04 0.12 0.06 -0.08 -0.08 -0.03 -0.08 -0.06 0.07 -0.11 0.10 -0.08 -0.01 0.01 -0.00 -0.02 0.09 -0.02 -0.04 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.04 0.01 -0.03 0.05 -0.13 0.21 -0.12 -0.08 -0.40 0.09 -0.01 0.42 -0.20 0.08 0.05 0.03 0.03 -0.18 0.01 -0.25 0.06 -0.08 0.08 -0.13 0.00 0.11 -0.07 0.03 -0.03 0.30 -0.08 -0.12 -0.01 -0.05 0.00 0.04 -0.25 -0.02 0.01 0.02 -0.02 0.01 0.15 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.10 -0.03 0.09 0.16 -0.02 0.09 0.01 0.03 0.02 0.02 -0.08 -0.01 0.02 -0.01 -0.07 -0.08 0.03 -0.01 -0.10 -0.02 -0.02 0.03 0.02 -0.08 -0.06 -0.02 -0.04 -0.14 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.00 -0.02 0.08 0.02 0.38 -0.04 -0.19 -0.40 0.09 0.17 0.16 -0.03 -0.01 -0.18 0.14 0.00 -0.07 0.07 0.02 0.09 0.01 0.08 0.29 -0.01 -0.23 -0.24 0.06 0.09 -0.16 -0.07 -0.08 -0.06 0.04 0.00 0.02 0.09 0.03 0.07 -0.32 -0.09 -0.00 -0.02 -0.01 -0.02 0.11 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.06 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.04 -0.00 -0.01 0.05 0.18 0.01 0.00 -0.03 -0.00 -0.01 0.02 0.00 0.03 -0.02 0.03 0.02 0.00 -0.00 -0.03 -0.01 0.04 -0.04 -0.05 -0.09 0.02 0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.17 -0.02 -0.01 0.03 0.01 -0.06 0.03 0.01 0.08 -0.01 -0.05 -0.02 -0.00 0.02 0.06 -0.04 0.01 0.01 0.02 0.03 0.09 -0.02 0.00 -0.06 -0.00 0.05 0.05 0.00 -0.02 0.02 0.06 -0.04 0.04 -0.02 0.00 0.23 0.82 0.11 0.03 -0.15 -0.04 -0.05 -0.28 0.09 0.01 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 0.01 -0.02 -0.02 0.05 0.06 0.00 0.08 0.03 -0.01 0.02 0.01 0.04 0.02 -0.03 0.17 0.04 0.01 0.01 -0.02 -0.04 -0.01 -0.04 -0.02 0.02 0.01 0.02 -0.01 -0.05 -0.04 -0.02 -0.05 0.02 -0.04 -0.11 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.04 -0.00 0.04 -0.16 -0.04 0.06 0.01 -0.08 -0.13 -0.00 0.08 -0.03 0.02 -0.02 0.06 -0.01 0.05 -0.07 0.03 -0.04 0.06 -0.02 0.01 0.13 -0.02 -0.02 -0.19 0.08 0.05 -0.15 -0.02 -0.07 0.02 0.09 -0.06 0.04 0.17 0.04 -0.13 0.75 0.22 -0.01 -0.04 -0.00 -0.00 -0.27 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 -0.01 0.00 0.00 -0.01 0.18 0.04 -0.01 -0.05 -0.04 -0.09 -0.00 -0.02 0.01 -0.00 -0.03 -0.02 -0.04 0.07 0.02 0.02 -0.08 -0.02 0.02 0.07 0.08 -0.05 -0.06 0.00 -0.14 -0.00 0.02 0.06 0.02 0.05 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.02 0.01 -0.11 0.08 -0.12 0.21 -0.06 -0.11 0.05 0.05 0.20 0.08 -0.04 0.06 -0.51 0.17 -0.26 0.28 -0.10 0.03 0.22 -0.07 0.08 -0.32 0.15 0.11 -0.15 -0.18 -0.03 -0.03 -0.02 0.06 -0.04 -0.13 -0.01 0.01 -0.12 -0.04 -0.01 0.07 -0.03 0.01 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.16 -0.02 0.01 -0.13 -0.01 0.01 0.02 0.00 -0.02 -0.03 0.00 -0.01 0.08 -0.01 0.02 -0.09 0.01 -0.02 0.07 0.03 -0.01 -0.09 0.06 -0.02 -0.06 0.04 0.02 0.06 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.02 0.01 0.16 -0.01 -0.21 -0.19 -0.10 0.23 -0.27 0.04 -0.30 0.23 0.05 0.24 -0.07 -0.08 -0.18 0.06 -0.01 0.17 -0.25 0.02 0.26 0.21 0.05 -0.23 -0.25 0.13 -0.10 -0.20 -0.04 0.10 -0.02 0.01 0.02 -0.00 -0.09 -0.05 0.01 0.01 -0.03 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.09 0.00 -0.01 0.06 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.05 -0.04 0.02 0.03 0.06 0.01 -0.03 -0.04 -0.02 -0.04 0.06 -0.03 0.01 0.04 -0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 -0.00 0.37 0.02 -0.29 -0.25 -0.01 0.14 -0.30 0.01 -0.20 0.17 -0.02 0.08 -0.24 0.06 -0.11 0.36 -0.04 0.28 -0.29 -0.01 0.23 0.18 -0.02 -0.08 0.13 -0.03 0.06 0.11 0.03 -0.05 -0.01 -0.03 -0.02 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 -0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.02 -0.00 0.04 0.03 0.00 -0.04 0.02 -0.03 0.03 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.19 -0.05 -0.09 -0.27 -0.03 0.21 -0.20 0.06 -0.07 0.29 -0.05 0.18 0.36 -0.06 0.24 -0.17 0.06 -0.08 0.22 -0.06 -0.09 -0.32 0.03 0.21 0.26 -0.28 0.00 -0.23 -0.07 0.06 0.00 -0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.02 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 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.03 -0.00 -0.01 -0.02 -0.01 -0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.10 -0.01 0.01 0.00 0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.00 0.02 0.05 0.02 0.00 -0.00 -0.00 0.07 -0.01 -0.04 -0.07 -0.01 0.05 -0.01 0.02 0.02 0.07 -0.01 0.04 0.03 -0.02 0.02 0.02 0.01 0.00 0.12 -0.02 -0.10 -0.19 0.01 0.13 -0.03 0.88 0.27 -0.07 -0.03 0.01 0.07 0.14 -0.03 -0.00 -0.00 -0.00 0.02 0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.04 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.10 -0.02 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 -0.01 0.05 0.02 0.07 -0.01 -0.03 0.07 -0.02 -0.03 -0.04 0.01 -0.01 0.06 0.01 0.05 0.06 -0.02 0.03 -0.05 0.01 -0.03 0.02 -0.01 -0.00 -0.05 0.01 0.03 0.02 0.02 0.01 0.25 0.88 0.30 0.00 0.00 -0.00 -0.04 0.15 0.00 0.00 0.00 0.00 -0.02 0.02 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.04 0.02 -0.11 -0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.03 0.04 -0.00 0.04 -0.02 0.03 0.04 -0.01 -0.02 0.04 0.01 0.04 0.01 -0.01 0.05 -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 0.44 -0.00 -0.33 -0.12 -0.15 0.17 0.42 -0.04 0.32 -0.23 -0.10 -0.24 0.07 -0.08 -0.04 0.15 -0.00 0.15 0.23 0.01 -0.18 0.09 -0.07 -0.01 0.03 -0.05 -0.02 0.19 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -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 0.03 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.08 0.01 0.05 -0.05 0.01 -0.04 0.05 -0.02 0.04 0.03 -0.02 -0.04 -0.02 -0.01 -0.00 -0.03 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.29 -0.02 -0.15 0.41 -0.07 -0.24 -0.23 0.02 -0.12 -0.32 0.10 -0.13 0.38 -0.11 0.19 0.14 -0.02 0.03 -0.23 0.02 0.13 -0.24 0.09 0.09 0.05 0.02 0.02 0.22 -0.11 -0.11 0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.12 -0.06 0.01 0.06 0.02 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.07 0.01 0.02 0.05 0.01 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.02 0.07 0.01 -0.01 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.06 0.01 -0.02 0.30 0.01 -0.22 -0.27 0.06 -0.16 0.25 -0.01 0.15 -0.23 -0.04 -0.23 0.19 -0.04 0.18 0.51 -0.06 -0.32 -0.15 -0.08 0.15 0.02 -0.05 -0.04 0.16 -0.06 -0.08 -0.00 -0.01 0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.02 0.00 -0.07 0.01 -0.03 -0.05 0.00 -0.01 0.08 0.01 -0.02 0.00 0.01 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.31 0.05 0.12 0.06 -0.01 0.01 0.25 -0.03 0.10 0.07 -0.02 0.06 0.07 -0.04 0.03 0.59 -0.12 0.33 -0.23 0.03 0.06 -0.23 0.01 0.18 0.29 -0.04 0.06 -0.23 0.07 0.10 0.01 -0.01 -0.01 -0.02 0.02 -0.00 -0.00 -0.05 0.05 -0.00 -0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.08 0.02 0.01 0.01 0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.05 0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.03 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.06 -0.03 0.00 -0.01 0.01 0.04 0.00 -0.03 0.18 -0.02 0.03 0.22 -0.06 0.13 0.07 -0.00 0.05 -0.00 -0.00 -0.00 -0.03 0.00 0.05 0.11 -0.02 -0.06 0.11 0.01 0.03 0.19 -0.01 -0.05 0.00 -0.00 -0.00 -0.01 0.08 -0.01 -0.00 -0.04 0.05 0.12 0.70 -0.53 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.03 -0.01 -0.00 0.04 -0.05 -0.02 -0.02 -0.03 -0.01 0.04 -0.00 0.00 -0.01 0.01 -0.02 -0.03 0.04 0.01 -0.02 0.03 0.00 0.02 0.08 -0.01 0.02 0.03 -0.00 -0.02 0.04 0.01 0.01 0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.07 0.02 0.01 -0.12 0.02 0.08 -0.29 0.03 -0.05 -0.36 0.11 -0.20 -0.15 0.02 -0.10 0.01 0.00 0.03 -0.03 0.00 -0.07 -0.28 0.07 0.16 -0.19 -0.02 -0.06 -0.33 0.09 0.13 0.01 0.02 -0.01 -0.01 0.07 -0.01 0.01 0.25 -0.26 0.06 0.38 -0.27 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.08 0.00 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 -0.04 -0.00 0.01 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.06 -0.02 -0.00 0.00 0.00 0.03 -0.01 0.00 0.06 -0.01 -0.03 0.15 -0.02 0.03 0.17 -0.05 0.10 0.07 -0.01 0.04 0.03 -0.01 0.01 -0.03 0.00 0.04 0.07 -0.02 -0.03 0.07 0.03 0.04 0.12 -0.03 -0.04 0.02 0.09 -0.03 0.00 -0.02 0.00 0.02 0.65 -0.65 -0.01 -0.09 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 0.06 -0.00 0.04 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.00 -0.10 0.00 -0.03 0.08 -0.01 -0.01 -0.13 0.01 0.02 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.22 0.02 0.05 0.01 0.03 0.01 -0.34 0.04 -0.11 -0.10 0.05 -0.09 0.21 -0.08 0.13 0.35 -0.06 0.07 0.48 -0.05 -0.06 0.37 -0.14 -0.25 0.25 0.04 0.07 -0.15 0.04 0.05 0.00 0.02 -0.01 -0.00 0.02 -0.00 0.01 0.05 -0.04 0.01 0.05 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.03 0.01 -0.06 0.00 -0.00 -0.01 0.00 0.02 0.02 0.07 -0.02 -0.01 0.01 -0.01 0.00 0.05 0.00 0.04 0.02 -0.00 -0.03 -0.02 -0.00 -0.01 -0.06 -0.00 0.03 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.31 0.02 0.04 -0.31 0.13 0.18 -0.16 0.03 0.02 -0.16 0.11 -0.04 -0.12 0.13 -0.01 -0.05 -0.01 0.12 -0.02 0.00 -0.01 -0.16 0.05 0.07 0.29 -0.00 0.07 0.66 -0.05 -0.19 0.02 0.03 -0.00 0.04 -0.10 -0.01 0.00 0.02 -0.02 -0.01 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.08 0.00 -0.01 0.04 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.04 0.01 -0.00 0.07 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.03 -0.07 0.00 -0.04 0.03 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 0.16 -0.01 -0.09 0.10 -0.00 -0.09 0.02 -0.00 -0.05 -0.10 -0.03 -0.07 -0.19 0.22 -0.07 -0.35 0.02 0.08 -0.05 0.01 -0.01 0.02 0.04 -0.05 0.75 -0.00 0.18 -0.26 0.01 0.07 0.04 0.10 0.00 -0.01 0.04 0.01 0.00 0.03 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.03 0.04 -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 0.01 -0.00 0.00 -0.00 -0.00 0.06 -0.00 0.12 -0.01 -0.12 0.04 -0.09 -0.02 0.16 0.01 0.17 0.08 -0.06 -0.37 -0.19 0.19 0.04 -0.38 -0.21 -0.02 -0.45 0.04 0.47 -0.18 0.15 -0.04 0.02 0.02 -0.00 -0.00 0.02 0.11 0.02 0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.03 -0.04 0.01 -0.01 -0.02 0.02 -0.03 -0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.20 -0.01 0.43 0.01 -0.44 0.10 -0.18 -0.04 0.45 0.03 0.44 0.19 0.01 0.16 0.07 -0.07 -0.02 0.17 0.05 0.00 0.13 0.01 -0.13 0.03 -0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.01 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.02 0.05 -0.00 0.01 0.02 0.00 0.03 -0.06 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 0.08 -0.00 0.18 -0.04 -0.17 0.07 0.05 0.02 -0.12 -0.06 -0.10 -0.07 -0.10 -0.39 -0.23 0.14 0.07 -0.43 0.14 0.03 0.43 -0.08 -0.41 0.17 0.14 -0.05 0.01 0.04 0.00 -0.01 0.06 0.17 0.03 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 0.03 -0.05 -0.01 -0.01 -0.01 0.00 0.03 0.05 -0.00 -0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.13 0.00 0.47 -0.02 -0.44 0.13 0.11 0.06 -0.45 -0.04 -0.42 -0.18 0.00 0.10 0.04 0.00 -0.02 0.11 -0.02 -0.01 -0.16 0.00 0.16 -0.05 -0.00 0.05 0.02 0.05 0.02 -0.00 -0.05 -0.15 -0.03 0.01 -0.06 -0.02 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.05 -0.16 0.00 -0.01 0.03 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.03 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.10 -0.01 0.00 -0.02 -0.00 0.02 -0.00 0.08 0.02 -0.08 0.01 0.02 0.01 -0.07 0.00 -0.07 -0.02 0.06 0.19 0.11 -0.05 -0.04 0.23 -0.01 -0.01 -0.06 -0.02 0.06 -0.00 -0.19 -0.22 -0.16 -0.01 0.05 0.03 0.22 0.76 0.16 0.03 -0.16 -0.06 0.02 0.02 0.08 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.03 -0.00 0.03 -0.18 -0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 0.11 0.01 -0.01 0.01 0.08 -0.03 -0.06 0.03 -0.00 0.01 -0.05 0.01 -0.04 -0.01 -0.00 0.03 0.01 0.01 -0.01 0.04 -0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.04 -0.04 -0.03 0.12 -0.25 -0.18 0.04 0.14 0.03 -0.18 0.82 0.28 0.00 0.01 0.01 -0.04 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 0.01 -0.03 0.08 0.11 0.16 -0.32 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.02 0.03 0.01 -0.07 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.05 -0.13 -0.16 -0.30 0.50 0.03 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.03 0.02 0.01 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 0.04 -0.10 -0.02 -0.02 -0.09 0.00 -0.05 0.38 0.04 -0.03 -0.12 0.02 -0.05 0.52 -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 -0.06 0.12 -0.36 0.02 0.04 -0.07 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.07 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.03 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.07 -0.24 0.55 -0.04 -0.07 0.11 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.05 -0.10 -0.01 0.01 -0.02 -0.00 0.10 0.37 -0.01 -0.01 0.08 0.01 0.12 0.50 -0.08 -0.01 0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.01 0.00 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 -0.04 -0.01 0.01 0.00 0.01 0.09 0.93 0.09 -0.06 -0.06 0.10 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 -0.28 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 -0.02 -0.04 -0.05 0.02 -0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.06 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.34 0.61 0.71 0.02 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.05 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.03 0.03 -0.36 0.54 0.75 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.02 -0.01 0.00 -0.07 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 0.03 -0.00 -0.00 -0.00 -0.00 0.03 0.27 0.03 -0.04 -0.04 0.07 0.01 0.01 -0.02 -0.01 -0.11 -0.01 0.08 0.92 -0.03 -0.09 -0.07 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.01 -0.00 0.05 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 0.73 0.02 -0.08 -0.05 -0.11 0.00 0.02 0.01 0.00 0.00 -0.00 0.06 0.05 -0.08 -0.07 -0.63 -0.09 -0.01 -0.11 0.01 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 -0.05 0.01 0.00 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 0.62 0.02 -0.11 -0.07 -0.18 0.00 0.03 0.01 -0.00 -0.00 0.01 -0.12 -0.10 0.18 0.08 0.70 0.09 0.01 0.06 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 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 0.02 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 -0.02 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.13 0.00 -0.27 -0.13 -0.41 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.21 -0.31 0.76 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.04 0.05 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.48 -0.35 0.70 -0.02 -0.22 -0.04 -0.00 0.00 0.00 0.01 0.01 0.02 0.07 0.08 -0.28 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.06 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -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 0.01 0.19 -0.00 0.43 0.21 0.66 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.06 0.01 0.00 0.01 -0.00 0.02 0.01 0.03 0.01 0.02 -0.05 0.13 -0.19 0.47 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.11 0.23 -0.00 -0.05 -0.01 0.00 0.01 -0.00 0.02 0.01 0.03 -0.23 -0.26 0.88 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.04 -0.04 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 0.00 0.07 0.01 0.06 0.05 -0.10 0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 0.17 -0.02 0.51 0.29 0.77 0.01 0.01 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.04 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.12 -0.02 -0.50 -0.36 0.77 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.07 0.04 0.11 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 0.02 0.02 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.28 -0.33 0.90 -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 -0.01 0.02 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.20 -0.22 0.95 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 34.96885 34.96885 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 431.92479 1.0 -7.2E-4 -7.0E-4 7.3E-4 0.99992 0.01254 6.9E-4 -0.01254 0.99992 asymmetric 1 0.01543 0.00435 0.00388 0.32148 0.09072 0.08088 671719.0 20.24 28.41 35.73 42.95 58.00 71.52 104.84 135.88 145.29 193.23 216.61 238.19 247.72 263.64 286.09 294.79 299.25 312.76 351.49 363.85 387.80 402.00 416.49 432.31 436.12 454.02 464.57 511.64 558.99 575.36 601.46 626.57 704.29 712.60 731.26 755.31 838.05 872.49 882.90 968.40 1065.98 1072.28 1094.81 1099.10 1152.22 1163.35 1214.45 1250.65 1267.57 1382.06 1405.84 1455.20 1471.01 1472.42 1484.25 1505.10 1525.64 1545.98 1557.84 1570.02 1678.30 1694.93 1700.98 1715.11 1736.00 1775.34 1804.25 1878.07 1894.61 1916.17 1944.99 1971.45 1995.71 2003.63 2029.80 2033.60 2035.06 2051.17 2070.14 2081.41 2141.19 2146.92 2157.44 2169.17 2175.36 2182.22 2541.70 2550.43 4244.18 4253.07 4259.49 4277.98 4290.39 4305.54 4427.63 4432.38 4442.02 4442.61 4449.86 4466.62 5202.33 5210.31 0.255844 0.279845 0.280789 0.197868 -3520.275911 -3520.251910 -3520.250966 -3520.333887 175.605 85.088 174.522 0.000 0.000 0.000 0.889 2.981 44.079 0.889 2.981 36.164 173.828 79.126 94.278 1 0.593 1.986 7.333 2 0.593 1.986 6.659 3 0.593 1.985 6.205 4 0.594 1.984 5.839 5 0.594 1.981 5.244 6 0.595 1.978 4.829 7 0.599 1.967 4.074 8 0.603 1.953 3.566 9 0.604 1.948 3.435 10 0.613 1.919 2.883 11 0.618 1.902 2.665 12 0.624 1.885 2.485 13 0.626 1.877 2.412 14 0.631 1.863 2.295 15 0.637 1.841 2.144 16 0.640 1.833 2.089 17 0.641 1.828 2.061 18 0.646 1.815 1.981 19 0.660 1.772 1.771 20 0.664 1.758 1.710 21 0.674 1.729 1.599 22 0.680 1.712 1.537 23 0.686 1.693 1.477 24 0.693 1.673 1.414 25 0.695 1.668 1.400 26 0.703 1.644 1.333 27 0.708 1.630 1.295 28 0.731 1.564 1.141 29 0.757 1.495 1.006 30 0.766 1.470 0.963 31 0.781 1.431 0.899 32 0.796 1.393 0.841 33 0.845 1.273 0.685 34 0.851 1.260 0.670 35 0.863 1.232 0.638 36 0.880 1.195 0.599 37 0.939 1.069 0.481 38 0.965 1.018 0.439 39 0.973 1.003 0.427 0.970359e-91 -91.013067 -209.565332 0.464540e+27 26.667023 61.403090 0.736792e+11 10.867345 25.022986 0.100000e+01 0.000000 0.000000 0.352830e+09 8.547566 19.681498 0.178695e+08 7.252112 16.698606 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.5317553 4.321E-9 1.974E-5 0.2558443 0.2798451 -3520.2519103 -3520.2509661 -3520.3338869 -0.7538735,-13.7678511,14.5217246,1.6037014,-1.423684,7.6571798 C01 [X(C10H14Cl6N4O2)] -0.2083675 0.7680545 -1.6678863 -0.9551059 0.0573637 -0.1762583 0.0825059 -0.1448995 0.0320124 -0.2217115 0.011561 -0.1666325 -0.1589064 0.0014768 -0.0231252 -0.0441931 -0.2852675 0.220974 -0.0035176 0.2103971 -0.6409135 -0.2702664 0.1623569 0.1831715 0.1860791 -0.3354207 -0.2332407 0.2109201 -0.2249238 -0.3896448 -0.1857773 -0.0681348 0.1108183 -0.0283986 -0.3502764 0.2557725 0.1127946 0.2387527 -0.5322903 -0.8966059 -0.1357402 0.0107123 -0.1549102 -0.165411 0.0061751 0.019274 -0.0092153 -0.123275 -0.1669138 -0.0733216 -0.1374946 -0.0768447 -0.2691361 -0.2328961 -0.1599062 -0.2249418 -0.5309051 -0.3999557 -0.0293197 0.1079643 0.1620142 -0.9510786 0.1818491 -0.0258619 0.6003261 -0.8064902 -0.4248922 0.1431864 -0.1373319 -0.0428117 -1.0212174 0.1127476 -0.1113048 0.5416892 -0.69549 -1.2326318 0.0105505 0.0252916 -0.0622998 -0.5223656 -0.027235 -0.0615185 -0.1029851 -0.4631686 -1.1685609 0.0674606 -0.0408795 0.0185162 -0.4639946 -0.0442536 -0.0101591 -0.09357 -0.5053576 -0.6656995 0.1829358 -0.014297 0.31336 -1.4704525 -0.046704 0.1337501 -0.0786097 -0.3208071 -0.6342658 0.0430941 -0.0201093 -0.1251269 -1.4229041 -0.1961719 -0.1334277 -0.2118831 -0.3317791 0.2886346 -0.0937177 0.1404459 -0.1364387 0.2565119 -0.0743282 0.3510333 -0.0761322 0.3259552 0.338167 0.0043664 -0.1747994 0.0020745 0.2262562 0.0379433 -0.3911696 0.0113001 0.3466046 0.3032046 -0.0163648 -0.175602 0.0224381 0.2745827 0.0860441 -0.334055 0.0773634 0.3150032 0.301553 -0.0648946 0.1572446 -0.1056072 0.3394633 -0.081918 0.3451436 -0.0440388 0.309787 1.3804396 0.0751585 -0.0701404 0.124664 0.6364288 0.2173298 -0.1731316 0.5010025 0.0455426 1.1451219 -0.1044702 0.1045793 -0.1648511 0.5051805 0.238941 0.1571316 0.476215 0.1628288 1.1033224 -0.3157861 0.0286879 -0.4103827 0.6099221 -0.0607469 0.0506423 -0.0417664 1.237808 1.1596891 0.3335417 -0.0128184 0.4112452 0.679822 -0.0684447 -0.0237377 -0.0613737 1.2108606 0.3683917 -0.2576857 -0.1972398 -0.511681 1.8416837 -0.2348597 -0.0729424 -0.6460749 0.9185019 0.3045556 -0.108576 0.2508477 0.152018 1.9385539 -0.0322023 0.2272648 -0.4468175 0.8158626 -0.015213 0.0394129 -0.0317151 0.0731551 -0.1203893 0.031975 -0.0581116 -0.0625082 0.0104248 -0.054942 -0.0170763 0.084633 0.0172702 0.0645701 -0.0237502 0.0670459 -0.0021814 -0.0488915 -0.0441583 0.0204626 0.0464713 0.0451974 -0.160763 -0.1193521 0.0808297 -0.0164409 -0.0142829 -0.0089239 0.0088135 -0.0712267 0.0327876 0.0385942 0.0624615 -0.0652994 0.0404968 -0.0463991 -0.0439334 0.0278168 -0.0908197 0.0497874 0.0361939 0.0607161 -0.0410229 0.034166 -0.0235047 0.0017134 0.0307156 0.054374 0.0548768 -0.1245001 -0.1037326 0.0795396 -0.015489 -0.0212364 -0.0033749 0.0332809 -0.0365808 0.0616675 -0.1509141 0.0396026 -0.0586446 -0.0611102 -0.0021797 -0.034781 -0.0066968 0.0828219 0.0402062 0.0620227 -0.0138937 0.0801964 -0.0012928 -0.0585913 0.0173131 -0.0266335 0.0120964 -0.0358161 0.0771005 0.0491081 -0.0460129 -0.055324 0.0147512 -0.0057759 0.0199073 -0.0170681 -0.0086125 0.0494891 0.051499 0.0554747 -0.0470352 0.0122638 0.265333 0.0607345 0.0234613 0.0754672 0.1732971 0.0302375 0.051251 -0.012651 0.1572954 0.2883842 -0.0377164 -0.0135383 -0.049169 0.1545699 0.0160569 -0.0458417 -0.0174745 0.1566716 0.0389965 0.0662176 0.0995872 0.0566451 -0.0089557 -0.0719006 0.1258517 -0.0945676 -0.1471965 0.0658643 -0.0327188 -0.082164 -0.0248327 0.0037037 -0.0658154 -0.1107665 -0.0948629 -0.1711253 265.5280845|-0.6161047|225.5180299|3.7585492|2.2963834|211.4823779 0.000002874 -0.000001433 0.000002197 0.000002610 0.000011292 -0.000000837 0.000006195 -0.000012949 -0.000010746 0.000004706 -0.000004728 0.000001350 0.000011691 0.000001091 0.000002217 0.000002794 -0.000000629 0.000004323 -0.000005632 -0.000010265 0.000000405 0.000012823 -0.000005001 -0.000004725 0.000052141 -0.000016124 0.000005404 -0.000040273 -0.000038402 -0.000007235 0.000003640 -0.000069155 -0.000029257 0.000001236 -0.000050718 -0.000037420 0.000011385 0.000011285 0.000003212 -0.000019270 0.000002277 0.000013851 0.000016225 0.000008685 -0.000007914 -0.000016676 -0.000002081 -0.000010733 -0.000047469 0.000067013 0.000009866 0.000028897 0.000092889 0.000046125 -0.000007078 0.000007764 0.000013282 -0.000015485 -0.000017370 -0.000005332 0.000014158 0.000034629 0.000000042 -0.000031221 0.000029324 0.000015944 -0.000000553 -0.000001141 -0.000000960 -0.000000166 -0.000004427 0.000000318 -0.000003976 0.000001951 0.000002643 -0.000003912 -0.000001899 -0.000002139 0.000003055 -0.000001135 -0.000000700 0.000003798 -0.000001126 -0.000001371 0.000001294 0.000000877 0.000000618 -0.000002940 0.000002843 0.000000267 0.000005858 -0.000010515 0.000004895 -0.000003739 -0.000016702 0.000003191 0.000005611 0.000000757 0.000002716 0.000002794 0.000002786 -0.000000333 -0.000002791 -0.000005895 -0.000005788 0.000007399 -0.000003767 -0.000007377 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF14/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 triforine_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.6729549832 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582376744 0.000000 2.940136 0.000000 2.932201 2.928880 0.000000 8.988223 6.921809 6.844990 0.000000 10.777792 9.244779 8.590060 2.943189 0.000000 8.631319 7.390239 6.104032 2.938179 2.927781 0.000000 4.226040 5.261278 5.329314 8.595987 9.554862 8.253533 0.000000 9.255903 8.421910 8.161842 5.333478 4.511267 5.314283 6.445939 0.000000 4.095446 3.419798 3.117760 5.413686 6.856290 5.184929 3.488383 5.319257 0.000000 6.856435 5.623077 5.128616 3.197801 4.062586 3.032557 5.645983 3.430384 2.819536 0.000000 3.092825 3.088767 4.042916 7.406098 9.013749 7.565731 2.286770 6.726283 2.398106 4.979123 0.000000 9.035247 7.551930 7.527812 3.158647 3.044526 4.038307 7.157247 2.281843 4.963391 2.450529 6.682913 0.000000 6.298160 5.728345 4.745020 4.584623 4.996005 3.610335 4.760544 3.545309 2.440176 1.468058 4.583175 3.481388 0.000000 4.862879 4.568810 3.287331 5.265736 6.210457 4.277462 4.115970 4.975693 1.459402 2.440286 3.667060 4.781659 1.525904 0.000000 6.357363 4.776541 5.061708 3.483523 5.012249 4.254749 5.196508 3.890217 2.444681 1.460534 4.144332 2.792675 2.421337 2.870942 0.000000 4.930373 3.281583 3.738326 4.351380 6.238074 4.857191 4.595754 5.225173 1.455750 2.444513 3.074409 4.306514 2.872253 2.442544 1.528372 0.000000 2.763083 2.819277 2.759973 6.728873 8.279999 6.484712 2.820154 6.510342 1.426940 4.245765 1.452680 6.327153 3.719282 2.494332 3.741858 2.513650 0.000000 8.298342 6.984480 6.486379 2.785529 2.758132 2.735952 6.813080 2.811066 4.246856 1.443656 6.319495 1.452152 2.456872 3.747604 2.485721 3.776034 5.668457 0.000000 1.806213 1.817119 1.793020 7.185356 9.059928 6.967979 4.110735 7.889330 2.576691 5.204207 2.454310 7.408785 4.852179 3.452990 4.700946 3.229015 1.580491 6.644838 0.000000 9.018826 7.462483 6.827753 1.813210 1.803645 1.792202 8.117730 4.201354 5.172025 2.481661 7.381586 2.464903 3.578711 4.602534 3.457253 4.524163 6.582625 1.564046 7.281994 0.000000 3.834976 4.424112 5.117312 8.278151 9.568573 8.309437 1.212240 6.668834 3.255899 5.585550 1.366123 7.063133 4.980231 4.269913 4.849843 4.092531 2.454687 6.814602 3.622372 8.055648 0.000000 9.433964 8.221934 8.236549 4.521575 3.965559 5.113934 6.946855 1.213323 5.410706 3.261329 6.850578 1.364206 3.861650 5.246178 3.504250 4.985241 6.673153 2.452550 7.945168 3.686258 6.967478 0.000000 6.515262 6.143453 5.417936 5.285482 5.477242 4.548731 4.217371 2.952618 2.746379 2.129148 4.439695 3.513076 1.099466 2.167511 2.712098 3.294967 3.861611 2.869654 5.227891 4.257106 4.548599 3.495920 0.000000 6.977220 6.572729 5.185074 4.801899 4.698925 3.160005 5.536385 3.752662 3.375560 2.093359 5.550515 3.815516 1.091807 2.142941 3.357777 3.846942 4.569988 2.597897 5.587659 3.476477 5.899124 4.194521 1.778867 0.000000 6.571199 5.220251 5.707702 4.320630 5.495892 5.100518 4.719351 3.375918 2.746128 2.123402 3.957199 2.798285 2.707675 3.296437 1.102037 2.157442 3.879685 2.897066 5.077737 4.153441 4.392652 3.077307 2.532420 3.702240 0.000000 7.056861 5.085064 5.672473 2.808795 4.750952 4.344826 6.162654 4.309696 3.374332 2.097666 4.906062 2.685615 3.365598 3.844018 1.089804 2.141073 4.590929 2.664352 5.349942 3.280920 5.694575 3.625133 3.710578 4.175879 1.777787 0.000000 4.663681 5.034186 3.453252 6.311057 7.007893 5.049020 3.666665 5.392563 2.086882 3.385082 3.745047 5.588935 2.152293 1.092342 3.838215 3.369255 2.590751 4.577813 3.599972 5.502711 4.094115 5.866389 2.451954 2.503736 4.068389 4.862686 0.000000 5.007234 4.553151 2.810606 5.009625 6.090943 3.750245 5.061793 5.667529 2.128945 2.719461 4.368238 5.157153 2.145766 1.098581 3.313330 2.772422 3.035094 3.944837 3.518156 4.429050 5.149815 5.834272 3.060249 2.409687 4.002633 4.099469 1.776301 0.000000 5.055133 3.093568 3.352095 3.968814 6.151444 4.479228 5.484395 5.929356 2.124236 2.750812 3.823210 4.706812 3.342503 2.782369 2.156308 1.100152 3.038043 4.003194 3.256041 4.370485 4.979041 5.604116 4.024167 4.132327 3.059625 2.414974 3.772550 2.663497 0.000000 4.806211 2.879207 4.184154 4.973391 7.033688 5.868721 4.537097 5.758605 2.088772 3.377323 2.698344 4.864796 3.828111 3.372063 2.143015 1.090965 2.637934 4.600737 3.251061 5.377712 3.777150 5.441293 4.050391 4.856315 2.420485 2.487882 4.163629 3.773509 1.771900 0.000000 2.763065 3.721476 2.955951 7.396582 8.651732 6.757635 2.408540 6.672096 2.033232 4.665612 2.048686 6.789762 3.805509 2.528682 4.430195 3.390180 1.091603 6.041537 2.127747 7.014258 2.511605 7.019891 3.854893 4.496822 4.494578 5.383457 2.149799 3.127884 3.904086 3.660426 0.000000 8.666737 7.676670 6.864681 3.708590 2.840630 2.862725 6.902014 2.479489 4.662133 2.070426 6.747353 2.048886 2.437223 3.890656 3.306507 4.498522 6.041801 1.091835 7.108098 2.123011 7.090991 2.550116 2.711548 2.195674 3.547391 3.679735 4.516705 4.136539 4.787474 5.377358 6.229912 0.000000 3.309868 2.660253 4.368398 7.446649 9.306471 7.950255 3.164005 7.202296 2.949846 5.366177 1.008825 6.933583 5.218308 4.352572 4.320927 3.190584 2.143491 6.680792 2.667668 7.658910 2.053261 7.173792 5.134064 6.232648 4.166420 4.893330 4.593724 4.946818 3.846252 2.498231 2.942022 7.238497 0.000000 9.406521 7.638593 7.884075 2.759769 3.117038 4.377615 7.765298 3.162576 5.424808 3.019349 7.051613 1.009345 4.256684 5.413859 3.049715 4.524797 6.763878 2.140878 7.730339 2.644162 7.532455 2.054004 4.370895 4.654852 3.145343 2.565147 6.309066 5.705191 4.816126 4.952846 7.349659 2.924689 7.165833 0.000000 4.468060 4.877791 6.025769 8.868301 10.232171 9.169497 2.036727 7.153944 4.157541 6.333214 2.055331 7.560902 5.869291 5.273230 5.430827 4.751734 3.399136 7.494162 4.401040 8.763180 1.104725 7.383424 5.365919 6.831880 4.852905 6.159896 5.169326 6.155038 5.661798 4.223189 3.584173 7.826989 2.274373 7.950467 0.000000 10.134875 8.783603 9.084916 5.013034 4.534019 6.030042 7.545367 2.039221 6.192827 4.188369 7.401462 2.055957 4.884189 6.199320 4.159941 5.638567 7.394680 3.398730 8.663735 4.457130 7.474247 1.104427 4.467190 5.284766 3.620339 4.089579 6.836085 6.809629 6.280027 5.926424 7.811200 3.607237 7.621943 2.279663 7.746355 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214755 0.0907228 0.0808811 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= 616 RedAO= T EigKep= 1.55D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 620 619 619 619 620 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53175533335 -3520.53175533352 -0.000000000170 -3520.53175533 2 3.511048056369e+03 -1.430036553869e+04 4.285171009677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. PT1072.200S Sat Nov 13 17:13:48 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Wavefunction triforine_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5317553 RMSD=4.264e-09 Dipole=-0.2083673,0.7680544,-1.667886 Quadrupole=-0.7538716,-13.7678517,14.5217232,1.6037006,-1.4236813,7.6571784 PG=C01 [X(C10H14Cl6N4O2)] 0 5.2993063317 0.604631293 0.825106142 0 3.558051552 1.721605081 -1.2641045534 0 2.8148491355 1.9791654988 1.5571803353 0 -3.3617189544 1.5889443586 -1.3671345773 0 -5.4429620184 0.1142556867 0.1012253112 0 -3.2625633266 1.4097663234 1.5638994991 0 3.5024585131 -3.2114759996 0.5641929426 0 -2.8876161509 -3.591894501 -0.1923484403 0 1.3882453217 -0.4565724711 0.2333948435 0 -1.4271947452 -0.5005972461 0.0879812825 0 3.4199929075 -1.3137403308 -0.7090372548 0 -3.242330258 -1.5613494073 -1.1710573566 0 -0.7380179713 -1.146996782 1.2115452452 0 0.5923218034 -0.4409147283 1.4565528657 0 -0.6336670621 -0.56499843 -1.1364886428 0 0.7115627997 0.1262119456 -0.9162450094 0 2.8122031719 -0.4880185385 0.3200669167 0 -2.8386839706 -0.7871293625 -0.0107136061 0 3.5799151161 0.8930991569 0.3529987114 0 -3.6870261592 0.5247058815 0.0644037643 0 3.7052079371 -2.6299741617 -0.479968901 0 -3.223809929 -2.9252475917 -1.1487518989 0 -0.5708443296 -2.2156682868 1.0145158029 0 -1.3563257995 -1.0514683731 2.1063150709 0 -0.4575663163 -1.6092104333 -1.4416051074 0 -1.1580506895 -0.0543723704 -1.9439258177 0 1.1421212005 -0.9630735609 2.2428617511 0 0.3877658819 0.582654314 1.7991071309 0 0.5455327816 1.2058921118 -0.7856365785 0 1.325727972 -0.0138675786 -1.8069656758 0 3.0620006362 -0.952945421 1.2755994299 0 -3.1408203452 -1.3638547911 0.8657598623 0 3.6472491986 -0.9148994852 -1.6073734181 0 -3.5044219392 -1.0879348286 -2.0230922371 0 4.1539628619 -3.1186317827 -1.3632865198 0 -3.5526785766 -3.3655515129 -2.1067372498 Gaussian 16 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF14/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 triforine_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2983.6729549832 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582376744 0.000000 2.940136 0.000000 2.932201 2.928880 0.000000 8.988223 6.921809 6.844990 0.000000 10.777792 9.244779 8.590060 2.943189 0.000000 8.631319 7.390239 6.104032 2.938179 2.927781 0.000000 4.226040 5.261278 5.329314 8.595987 9.554862 8.253533 0.000000 9.255903 8.421910 8.161842 5.333478 4.511267 5.314283 6.445939 0.000000 4.095446 3.419798 3.117760 5.413686 6.856290 5.184929 3.488383 5.319257 0.000000 6.856435 5.623077 5.128616 3.197801 4.062586 3.032557 5.645983 3.430384 2.819536 0.000000 3.092825 3.088767 4.042916 7.406098 9.013749 7.565731 2.286770 6.726283 2.398106 4.979123 0.000000 9.035247 7.551930 7.527812 3.158647 3.044526 4.038307 7.157247 2.281843 4.963391 2.450529 6.682913 0.000000 6.298160 5.728345 4.745020 4.584623 4.996005 3.610335 4.760544 3.545309 2.440176 1.468058 4.583175 3.481388 0.000000 4.862879 4.568810 3.287331 5.265736 6.210457 4.277462 4.115970 4.975693 1.459402 2.440286 3.667060 4.781659 1.525904 0.000000 6.357363 4.776541 5.061708 3.483523 5.012249 4.254749 5.196508 3.890217 2.444681 1.460534 4.144332 2.792675 2.421337 2.870942 0.000000 4.930373 3.281583 3.738326 4.351380 6.238074 4.857191 4.595754 5.225173 1.455750 2.444513 3.074409 4.306514 2.872253 2.442544 1.528372 0.000000 2.763083 2.819277 2.759973 6.728873 8.279999 6.484712 2.820154 6.510342 1.426940 4.245765 1.452680 6.327153 3.719282 2.494332 3.741858 2.513650 0.000000 8.298342 6.984480 6.486379 2.785529 2.758132 2.735952 6.813080 2.811066 4.246856 1.443656 6.319495 1.452152 2.456872 3.747604 2.485721 3.776034 5.668457 0.000000 1.806213 1.817119 1.793020 7.185356 9.059928 6.967979 4.110735 7.889330 2.576691 5.204207 2.454310 7.408785 4.852179 3.452990 4.700946 3.229015 1.580491 6.644838 0.000000 9.018826 7.462483 6.827753 1.813210 1.803645 1.792202 8.117730 4.201354 5.172025 2.481661 7.381586 2.464903 3.578711 4.602534 3.457253 4.524163 6.582625 1.564046 7.281994 0.000000 3.834976 4.424112 5.117312 8.278151 9.568573 8.309437 1.212240 6.668834 3.255899 5.585550 1.366123 7.063133 4.980231 4.269913 4.849843 4.092531 2.454687 6.814602 3.622372 8.055648 0.000000 9.433964 8.221934 8.236549 4.521575 3.965559 5.113934 6.946855 1.213323 5.410706 3.261329 6.850578 1.364206 3.861650 5.246178 3.504250 4.985241 6.673153 2.452550 7.945168 3.686258 6.967478 0.000000 6.515262 6.143453 5.417936 5.285482 5.477242 4.548731 4.217371 2.952618 2.746379 2.129148 4.439695 3.513076 1.099466 2.167511 2.712098 3.294967 3.861611 2.869654 5.227891 4.257106 4.548599 3.495920 0.000000 6.977220 6.572729 5.185074 4.801899 4.698925 3.160005 5.536385 3.752662 3.375560 2.093359 5.550515 3.815516 1.091807 2.142941 3.357777 3.846942 4.569988 2.597897 5.587659 3.476477 5.899124 4.194521 1.778867 0.000000 6.571199 5.220251 5.707702 4.320630 5.495892 5.100518 4.719351 3.375918 2.746128 2.123402 3.957199 2.798285 2.707675 3.296437 1.102037 2.157442 3.879685 2.897066 5.077737 4.153441 4.392652 3.077307 2.532420 3.702240 0.000000 7.056861 5.085064 5.672473 2.808795 4.750952 4.344826 6.162654 4.309696 3.374332 2.097666 4.906062 2.685615 3.365598 3.844018 1.089804 2.141073 4.590929 2.664352 5.349942 3.280920 5.694575 3.625133 3.710578 4.175879 1.777787 0.000000 4.663681 5.034186 3.453252 6.311057 7.007893 5.049020 3.666665 5.392563 2.086882 3.385082 3.745047 5.588935 2.152293 1.092342 3.838215 3.369255 2.590751 4.577813 3.599972 5.502711 4.094115 5.866389 2.451954 2.503736 4.068389 4.862686 0.000000 5.007234 4.553151 2.810606 5.009625 6.090943 3.750245 5.061793 5.667529 2.128945 2.719461 4.368238 5.157153 2.145766 1.098581 3.313330 2.772422 3.035094 3.944837 3.518156 4.429050 5.149815 5.834272 3.060249 2.409687 4.002633 4.099469 1.776301 0.000000 5.055133 3.093568 3.352095 3.968814 6.151444 4.479228 5.484395 5.929356 2.124236 2.750812 3.823210 4.706812 3.342503 2.782369 2.156308 1.100152 3.038043 4.003194 3.256041 4.370485 4.979041 5.604116 4.024167 4.132327 3.059625 2.414974 3.772550 2.663497 0.000000 4.806211 2.879207 4.184154 4.973391 7.033688 5.868721 4.537097 5.758605 2.088772 3.377323 2.698344 4.864796 3.828111 3.372063 2.143015 1.090965 2.637934 4.600737 3.251061 5.377712 3.777150 5.441293 4.050391 4.856315 2.420485 2.487882 4.163629 3.773509 1.771900 0.000000 2.763065 3.721476 2.955951 7.396582 8.651732 6.757635 2.408540 6.672096 2.033232 4.665612 2.048686 6.789762 3.805509 2.528682 4.430195 3.390180 1.091603 6.041537 2.127747 7.014258 2.511605 7.019891 3.854893 4.496822 4.494578 5.383457 2.149799 3.127884 3.904086 3.660426 0.000000 8.666737 7.676670 6.864681 3.708590 2.840630 2.862725 6.902014 2.479489 4.662133 2.070426 6.747353 2.048886 2.437223 3.890656 3.306507 4.498522 6.041801 1.091835 7.108098 2.123011 7.090991 2.550116 2.711548 2.195674 3.547391 3.679735 4.516705 4.136539 4.787474 5.377358 6.229912 0.000000 3.309868 2.660253 4.368398 7.446649 9.306471 7.950255 3.164005 7.202296 2.949846 5.366177 1.008825 6.933583 5.218308 4.352572 4.320927 3.190584 2.143491 6.680792 2.667668 7.658910 2.053261 7.173792 5.134064 6.232648 4.166420 4.893330 4.593724 4.946818 3.846252 2.498231 2.942022 7.238497 0.000000 9.406521 7.638593 7.884075 2.759769 3.117038 4.377615 7.765298 3.162576 5.424808 3.019349 7.051613 1.009345 4.256684 5.413859 3.049715 4.524797 6.763878 2.140878 7.730339 2.644162 7.532455 2.054004 4.370895 4.654852 3.145343 2.565147 6.309066 5.705191 4.816126 4.952846 7.349659 2.924689 7.165833 0.000000 4.468060 4.877791 6.025769 8.868301 10.232171 9.169497 2.036727 7.153944 4.157541 6.333214 2.055331 7.560902 5.869291 5.273230 5.430827 4.751734 3.399136 7.494162 4.401040 8.763180 1.104725 7.383424 5.365919 6.831880 4.852905 6.159896 5.169326 6.155038 5.661798 4.223189 3.584173 7.826989 2.274373 7.950467 0.000000 10.134875 8.783603 9.084916 5.013034 4.534019 6.030042 7.545367 2.039221 6.192827 4.188369 7.401462 2.055957 4.884189 6.199320 4.159941 5.638567 7.394680 3.398730 8.663735 4.457130 7.474247 1.104427 4.467190 5.284766 3.620339 4.089579 6.836085 6.809629 6.280027 5.926424 7.811200 3.607237 7.621943 2.279663 7.746355 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214755 0.0907228 0.0808811 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= 616 RedAO= T EigKep= 1.55D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 620 619 619 619 620 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53175533335 -3520.53175533336 -0.000000000006 -3520.53175533 2 3.511048056369e+03 -1.430036553869e+04 4.285171009677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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 4.0719 304.49 0.0246 0.000 109 111 0.15371 109 112 -0.10540 110 111 0.66162 110 112 -0.15273 -3520.38211617 2 Singlet-A 4.1535 298.51 0.0102 0.000 109 111 -0.12988 109 112 -0.22903 110 111 0.14198 110 112 0.63819 3 Singlet-A 4.5509 272.44 0.0095 0.000 109 111 0.29120 109 112 0.58405 110 112 0.25352 4 Singlet-A 4.6258 268.03 0.0032 0.000 109 111 0.60936 109 112 -0.30249 110 111 -0.17956 5 Singlet-A 4.9758 249.17 0.0075 0.000 109 113 0.12316 109 115 -0.15428 110 113 0.58776 110 115 -0.32874 6 Singlet-A 5.0397 246.02 0.0342 0.000 109 114 0.11977 109 116 -0.14862 110 114 0.64232 110 115 -0.13610 110 116 -0.12968 7 Singlet-A 5.0667 244.70 0.0052 0.000 109 113 -0.22644 109 115 -0.15414 110 113 0.31096 110 114 0.15143 110 115 0.53538 8 Singlet-A 5.1382 241.30 0.0050 0.000 109 114 -0.21348 109 116 -0.21618 110 114 0.10054 110 116 0.61070 9 Singlet-A 5.3531 231.61 0.0009 0.000 106 111 -0.10761 108 111 0.59168 108 112 -0.21880 108 120 0.16912 110 117 0.14175 10 Singlet-A 5.3770 230.58 0.0023 0.000 108 111 -0.15390 109 115 0.13383 110 117 0.63127 PT44265.900S Sat Nov 13 17:59:56 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Electronic spectrum triforine_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5317553 RMSD=4.240e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 5.2993063317 0.604631293 0.825106142 0 3.558051552 1.721605081 -1.2641045534 0 2.8148491355 1.9791654988 1.5571803353 0 -3.3617189544 1.5889443586 -1.3671345773 0 -5.4429620184 0.1142556867 0.1012253112 0 -3.2625633266 1.4097663234 1.5638994991 0 3.5024585131 -3.2114759996 0.5641929426 0 -2.8876161509 -3.591894501 -0.1923484403 0 1.3882453217 -0.4565724711 0.2333948435 0 -1.4271947452 -0.5005972461 0.0879812825 0 3.4199929075 -1.3137403308 -0.7090372548 0 -3.242330258 -1.5613494073 -1.1710573566 0 -0.7380179713 -1.146996782 1.2115452452 0 0.5923218034 -0.4409147283 1.4565528657 0 -0.6336670621 -0.56499843 -1.1364886428 0 0.7115627997 0.1262119456 -0.9162450094 0 2.8122031719 -0.4880185385 0.3200669167 0 -2.8386839706 -0.7871293625 -0.0107136061 0 3.5799151161 0.8930991569 0.3529987114 0 -3.6870261592 0.5247058815 0.0644037643 0 3.7052079371 -2.6299741617 -0.479968901 0 -3.223809929 -2.9252475917 -1.1487518989 0 -0.5708443296 -2.2156682868 1.0145158029 0 -1.3563257995 -1.0514683731 2.1063150709 0 -0.4575663163 -1.6092104333 -1.4416051074 0 -1.1580506895 -0.0543723704 -1.9439258177 0 1.1421212005 -0.9630735609 2.2428617511 0 0.3877658819 0.582654314 1.7991071309 0 0.5455327816 1.2058921118 -0.7856365785 0 1.325727972 -0.0138675786 -1.8069656758 0 3.0620006362 -0.952945421 1.2755994299 0 -3.1408203452 -1.3638547911 0.8657598623 0 3.6472491986 -0.9148994852 -1.6073734181 0 -3.5044219392 -1.0879348286 -2.0230922371 0 4.1539628619 -3.1186317827 -1.3632865198 0 -3.5526785766 -3.3655515129 -2.1067372498 Gaussian 16 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF14/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 triforine_RS CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1164 A 1032 A 1032 1532 1164 110 110 2983.6729549832 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582376744 0.000000 2.940136 0.000000 2.932201 2.928880 0.000000 8.988223 6.921809 6.844990 0.000000 10.777792 9.244779 8.590060 2.943189 0.000000 8.631319 7.390239 6.104032 2.938179 2.927781 0.000000 4.226040 5.261278 5.329314 8.595987 9.554862 8.253533 0.000000 9.255903 8.421910 8.161842 5.333478 4.511267 5.314283 6.445939 0.000000 4.095446 3.419798 3.117760 5.413686 6.856290 5.184929 3.488383 5.319257 0.000000 6.856435 5.623077 5.128616 3.197801 4.062586 3.032557 5.645983 3.430384 2.819536 0.000000 3.092825 3.088767 4.042916 7.406098 9.013749 7.565731 2.286770 6.726283 2.398106 4.979123 0.000000 9.035247 7.551930 7.527812 3.158647 3.044526 4.038307 7.157247 2.281843 4.963391 2.450529 6.682913 0.000000 6.298160 5.728345 4.745020 4.584623 4.996005 3.610335 4.760544 3.545309 2.440176 1.468058 4.583175 3.481388 0.000000 4.862879 4.568810 3.287331 5.265736 6.210457 4.277462 4.115970 4.975693 1.459402 2.440286 3.667060 4.781659 1.525904 0.000000 6.357363 4.776541 5.061708 3.483523 5.012249 4.254749 5.196508 3.890217 2.444681 1.460534 4.144332 2.792675 2.421337 2.870942 0.000000 4.930373 3.281583 3.738326 4.351380 6.238074 4.857191 4.595754 5.225173 1.455750 2.444513 3.074409 4.306514 2.872253 2.442544 1.528372 0.000000 2.763083 2.819277 2.759973 6.728873 8.279999 6.484712 2.820154 6.510342 1.426940 4.245765 1.452680 6.327153 3.719282 2.494332 3.741858 2.513650 0.000000 8.298342 6.984480 6.486379 2.785529 2.758132 2.735952 6.813080 2.811066 4.246856 1.443656 6.319495 1.452152 2.456872 3.747604 2.485721 3.776034 5.668457 0.000000 1.806213 1.817119 1.793020 7.185356 9.059928 6.967979 4.110735 7.889330 2.576691 5.204207 2.454310 7.408785 4.852179 3.452990 4.700946 3.229015 1.580491 6.644838 0.000000 9.018826 7.462483 6.827753 1.813210 1.803645 1.792202 8.117730 4.201354 5.172025 2.481661 7.381586 2.464903 3.578711 4.602534 3.457253 4.524163 6.582625 1.564046 7.281994 0.000000 3.834976 4.424112 5.117312 8.278151 9.568573 8.309437 1.212240 6.668834 3.255899 5.585550 1.366123 7.063133 4.980231 4.269913 4.849843 4.092531 2.454687 6.814602 3.622372 8.055648 0.000000 9.433964 8.221934 8.236549 4.521575 3.965559 5.113934 6.946855 1.213323 5.410706 3.261329 6.850578 1.364206 3.861650 5.246178 3.504250 4.985241 6.673153 2.452550 7.945168 3.686258 6.967478 0.000000 6.515262 6.143453 5.417936 5.285482 5.477242 4.548731 4.217371 2.952618 2.746379 2.129148 4.439695 3.513076 1.099466 2.167511 2.712098 3.294967 3.861611 2.869654 5.227891 4.257106 4.548599 3.495920 0.000000 6.977220 6.572729 5.185074 4.801899 4.698925 3.160005 5.536385 3.752662 3.375560 2.093359 5.550515 3.815516 1.091807 2.142941 3.357777 3.846942 4.569988 2.597897 5.587659 3.476477 5.899124 4.194521 1.778867 0.000000 6.571199 5.220251 5.707702 4.320630 5.495892 5.100518 4.719351 3.375918 2.746128 2.123402 3.957199 2.798285 2.707675 3.296437 1.102037 2.157442 3.879685 2.897066 5.077737 4.153441 4.392652 3.077307 2.532420 3.702240 0.000000 7.056861 5.085064 5.672473 2.808795 4.750952 4.344826 6.162654 4.309696 3.374332 2.097666 4.906062 2.685615 3.365598 3.844018 1.089804 2.141073 4.590929 2.664352 5.349942 3.280920 5.694575 3.625133 3.710578 4.175879 1.777787 0.000000 4.663681 5.034186 3.453252 6.311057 7.007893 5.049020 3.666665 5.392563 2.086882 3.385082 3.745047 5.588935 2.152293 1.092342 3.838215 3.369255 2.590751 4.577813 3.599972 5.502711 4.094115 5.866389 2.451954 2.503736 4.068389 4.862686 0.000000 5.007234 4.553151 2.810606 5.009625 6.090943 3.750245 5.061793 5.667529 2.128945 2.719461 4.368238 5.157153 2.145766 1.098581 3.313330 2.772422 3.035094 3.944837 3.518156 4.429050 5.149815 5.834272 3.060249 2.409687 4.002633 4.099469 1.776301 0.000000 5.055133 3.093568 3.352095 3.968814 6.151444 4.479228 5.484395 5.929356 2.124236 2.750812 3.823210 4.706812 3.342503 2.782369 2.156308 1.100152 3.038043 4.003194 3.256041 4.370485 4.979041 5.604116 4.024167 4.132327 3.059625 2.414974 3.772550 2.663497 0.000000 4.806211 2.879207 4.184154 4.973391 7.033688 5.868721 4.537097 5.758605 2.088772 3.377323 2.698344 4.864796 3.828111 3.372063 2.143015 1.090965 2.637934 4.600737 3.251061 5.377712 3.777150 5.441293 4.050391 4.856315 2.420485 2.487882 4.163629 3.773509 1.771900 0.000000 2.763065 3.721476 2.955951 7.396582 8.651732 6.757635 2.408540 6.672096 2.033232 4.665612 2.048686 6.789762 3.805509 2.528682 4.430195 3.390180 1.091603 6.041537 2.127747 7.014258 2.511605 7.019891 3.854893 4.496822 4.494578 5.383457 2.149799 3.127884 3.904086 3.660426 0.000000 8.666737 7.676670 6.864681 3.708590 2.840630 2.862725 6.902014 2.479489 4.662133 2.070426 6.747353 2.048886 2.437223 3.890656 3.306507 4.498522 6.041801 1.091835 7.108098 2.123011 7.090991 2.550116 2.711548 2.195674 3.547391 3.679735 4.516705 4.136539 4.787474 5.377358 6.229912 0.000000 3.309868 2.660253 4.368398 7.446649 9.306471 7.950255 3.164005 7.202296 2.949846 5.366177 1.008825 6.933583 5.218308 4.352572 4.320927 3.190584 2.143491 6.680792 2.667668 7.658910 2.053261 7.173792 5.134064 6.232648 4.166420 4.893330 4.593724 4.946818 3.846252 2.498231 2.942022 7.238497 0.000000 9.406521 7.638593 7.884075 2.759769 3.117038 4.377615 7.765298 3.162576 5.424808 3.019349 7.051613 1.009345 4.256684 5.413859 3.049715 4.524797 6.763878 2.140878 7.730339 2.644162 7.532455 2.054004 4.370895 4.654852 3.145343 2.565147 6.309066 5.705191 4.816126 4.952846 7.349659 2.924689 7.165833 0.000000 4.468060 4.877791 6.025769 8.868301 10.232171 9.169497 2.036727 7.153944 4.157541 6.333214 2.055331 7.560902 5.869291 5.273230 5.430827 4.751734 3.399136 7.494162 4.401040 8.763180 1.104725 7.383424 5.365919 6.831880 4.852905 6.159896 5.169326 6.155038 5.661798 4.223189 3.584173 7.826989 2.274373 7.950467 0.000000 10.134875 8.783603 9.084916 5.013034 4.534019 6.030042 7.545367 2.039221 6.192827 4.188369 7.401462 2.055957 4.884189 6.199320 4.159941 5.638567 7.394680 3.398730 8.663735 4.457130 7.474247 1.104427 4.467190 5.284766 3.620339 4.089579 6.836085 6.809629 6.280027 5.926424 7.811200 3.607237 7.621943 2.279663 7.746355 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214755 0.0907228 0.0808811 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= 1032 RedAO= T EigKep= 1.20D-06 NBF= 1032 NBsUse= 1031 1.00D-06 EigRej= 9.70D-07 NBFU= 1031 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= 1133 1133 1133 1133 1133 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53538718765 -3520.60822054146 -0.072833353805 -3520.60541472429 0.002805817173 -3520.60941351450 -0.003998790213 -3520.60948543038 -0.000071915877 -3520.60949211910 -0.000006688723 -3520.60949501097 -0.000002891868 -3520.60949506486 -0.000000053891 -3520.60949507480 -0.000000009936 -3520.60949507520 -0.000000000408 -3520.60949507479 0.000000000411 -3520.60949507535 -0.000000000561 -3520.60949507502 0.000000000333 -3520.60949507482 0.000000000204 -3520.60949507 14 3.510770798806e+03 -1.430078111215e+04 4.285786100957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772134748 LenY= 3770778688 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. PT40946.700S Sat Nov 13 18:42:36 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Single Point triforine_RS CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6094951 RMSD=1.588e-09 Dipole=-0.2007763,0.8326135,-1.6320899 Quadrupole=-0.5099476,-13.4373519,13.9472995,1.6269833,-1.4005173,7.4819518 PG=C01 [X(C10H14Cl6N4O2)] 0 5.2993063317 0.604631293 0.825106142 0 3.558051552 1.721605081 -1.2641045534 0 2.8148491355 1.9791654988 1.5571803353 0 -3.3617189544 1.5889443586 -1.3671345773 0 -5.4429620184 0.1142556867 0.1012253112 0 -3.2625633266 1.4097663234 1.5638994991 0 3.5024585131 -3.2114759996 0.5641929426 0 -2.8876161509 -3.591894501 -0.1923484403 0 1.3882453217 -0.4565724711 0.2333948435 0 -1.4271947452 -0.5005972461 0.0879812825 0 3.4199929075 -1.3137403308 -0.7090372548 0 -3.242330258 -1.5613494073 -1.1710573566 0 -0.7380179713 -1.146996782 1.2115452452 0 0.5923218034 -0.4409147283 1.4565528657 0 -0.6336670621 -0.56499843 -1.1364886428 0 0.7115627997 0.1262119456 -0.9162450094 0 2.8122031719 -0.4880185385 0.3200669167 0 -2.8386839706 -0.7871293625 -0.0107136061 0 3.5799151161 0.8930991569 0.3529987114 0 -3.6870261592 0.5247058815 0.0644037643 0 3.7052079371 -2.6299741617 -0.479968901 0 -3.223809929 -2.9252475917 -1.1487518989 0 -0.5708443296 -2.2156682868 1.0145158029 0 -1.3563257995 -1.0514683731 2.1063150709 0 -0.4575663163 -1.6092104333 -1.4416051074 0 -1.1580506895 -0.0543723704 -1.9439258177 0 1.1421212005 -0.9630735609 2.2428617511 0 0.3877658819 0.582654314 1.7991071309 0 0.5455327816 1.2058921118 -0.7856365785 0 1.325727972 -0.0138675786 -1.8069656758 0 3.0620006362 -0.952945421 1.2755994299 0 -3.1408203452 -1.3638547911 0.8657598623 0 3.6472491986 -0.9148994852 -1.6073734181 0 -3.5044219392 -1.0879348286 -2.0230922371 0 4.1539628619 -3.1186317827 -1.3632865198 0 -3.5526785766 -3.3655515129 -2.1067372498