Gaussian 09 GINC-KIMIK2104 CBGUSER 000119554 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:22,21,24,18,19,17,25,20,15,16,12,11,14,8,23,13,10,7,6,9,5,2,1,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:38OOO1O1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;;s6s7;s1s6;s7;s6;s7;s2s9;s10;s11s12;s10;s8;s11;s14s17;s13s18;s12;s16s21;s5s14;s16;s23s24;s9;s13;s15;s17;s18;s19;s20;s21;s22;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21664.inp" -scrdir="/scratch/" chk=000119554.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119554 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 25 9 37 13 38 5 5 23 8 9 11 8 10 12 17 13 26 14 16 15 18 15 21 20 27 19 23 28 22 24 19 29 20 30 31 32 22 33 34 25 25 35 36 1.4283 0.9723 1.4284 0.9724 1.2518 1.2517 1.4262 1.4272 1.5222 1.4111 1.4199 1.4226 1.4139 1.4119 1.5415 1.0954 1.4121 1.4161 1.398 1.4664 1.3982 1.4013 1.4964 1.0966 1.3954 1.4028 1.0898 1.3981 1.4026 1.3968 1.0877 1.3373 1.0849 1.0751 1.0863 1.3938 1.0883 1.0881 1.3926 1.3927 1.0881 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 13 3 3 4 8 8 9 8 8 10 6 6 7 1 1 1 6 6 13 7 7 14 6 6 15 7 7 15 2 2 2 9 9 20 10 10 19 11 11 12 10 10 22 8 8 19 11 11 20 14 14 17 13 13 18 12 12 22 16 16 21 5 5 14 16 16 25 23 23 24 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 4 23 23 9 11 11 10 12 12 7 17 17 6 13 26 13 26 26 14 16 16 15 18 18 15 21 21 9 20 27 20 27 27 19 23 23 12 28 28 22 24 24 19 29 29 20 30 30 17 31 31 18 32 32 22 33 33 21 34 34 14 25 25 25 35 35 24 36 36 107.536 107.5739 122.5314 118.7337 118.7349 121.6963 119.7932 118.4413 120.7665 120.2801 118.9526 119.0861 123.698 117.215 106.7512 109.055 108.1805 114.7677 109.7532 108.1558 120.1993 120.4363 119.3642 120.1338 121.175 118.6898 119.6862 119.8417 120.4717 108.6494 108.3452 107.3341 114.0979 109.9338 108.2603 119.0286 119.7796 121.1915 121.0032 119.526 119.4703 119.2956 119.6787 121.0256 122.1021 120.8787 117.0184 120.8132 118.844 120.2947 120.6826 130.1088 109.2074 122.6269 118.0177 119.3496 120.9093 120.5754 118.5152 120.5627 120.7008 118.7363 122.23 117.2108 120.5592 120.5744 120.5946 118.8309 120.0434 122.6818 117.2747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 37 37 37 38 38 38 3 3 4 4 9 9 11 11 8 8 8 11 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 7 7 1 1 1 6 6 6 26 26 26 7 7 16 16 7 7 14 14 6 6 18 18 6 6 15 15 7 7 21 21 7 7 15 15 2 2 9 9 27 27 10 10 23 23 10 10 19 19 10 10 24 24 10 10 22 22 8 8 29 29 11 11 30 30 12 12 33 33 5 5 14 14 16 16 35 35 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 13 13 13 23 23 23 23 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 15 15 15 15 21 21 21 21 20 20 20 20 20 20 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 6 13 26 9 20 27 14 25 14 25 7 17 7 17 1 13 26 1 13 26 15 18 15 18 6 17 6 17 14 16 14 16 15 21 15 21 19 29 19 29 2 20 27 2 20 27 2 20 27 19 23 19 23 22 24 22 24 12 28 12 28 20 30 20 30 11 28 11 28 22 33 22 33 18 32 18 32 18 32 17 31 17 31 5 25 5 25 21 34 21 34 25 35 25 35 14 31 14 31 13 32 13 32 16 34 16 34 24 36 24 36 23 36 23 36 173.8935 -61.577 55.8373 -63.1673 172.3673 55.6675 -179.9959 0.0091 -0.0265 179.9784 178.4439 -1.1949 1.518 -178.1208 -79.7275 159.3182 37.2921 97.2386 -23.7157 -145.7418 -1.113 178.4502 -178.1385 1.4247 179.5099 -0.828 -0.8093 178.8528 0.2927 -179.8373 -179.3923 0.4777 -0.3145 179.918 179.3721 -0.3955 -179.5273 0.8159 0.8276 -178.8291 151.7763 -87.2362 34.5894 -88.5424 32.4452 154.2708 34.3463 155.3339 -82.8405 0.2843 -179.9187 -179.5871 0.2099 -0.2208 179.8763 179.6503 -0.2526 -0.0279 -179.7842 -179.6019 0.6418 12.5333 -169.9799 -167.8974 9.5895 0.7457 -179.4978 -179.4882 0.2682 0.0591 -179.9619 -179.7066 0.2723 100.3626 -78.754 -20.7939 160.0896 -143.5366 37.3468 -0.2977 179.2459 179.9082 -0.5481 179.9663 -0.0387 -0.2412 179.7538 -0.1229 -179.9501 179.7786 -0.0486 0.1252 -179.9561 -179.7759 0.1428 -0.2743 -179.9047 179.395 -0.2354 -1.8364 177.2689 -179.2868 -0.1816 0.2057 -179.9638 -179.7736 0.0569 179.9037 -0.0077 -0.0915 179.9971 0.0477 179.9638 -179.8725 0.0437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 81567 LenC2= 13330 LenP2D= 43069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.99D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00257 0.00391 0.01188 0.01279 0.01319 0.01588 0.01719 0.01815 0.01847 0.01858 0.01881 0.01893 0.01915 0.01968 0.02008 0.02024 0.02030 0.02046 0.02067 0.02090 0.02113 0.02114 0.02116 0.02120 0.02132 0.02145 0.02152 0.02187 0.02214 0.04237 0.04532 0.05437 0.06294 0.07842 0.08210 0.09465 0.12497 0.14140 0.15719 0.15946 0.15995 0.15998 0.16000 0.16001 0.16014 0.16018 0.16035 0.16441 0.16610 0.19482 0.21081 0.22414 0.22588 0.22698 0.23248 0.23715 0.24089 0.24575 0.24605 0.24840 0.24953 0.25004 0.25273 0.26726 0.29102 0.30029 0.31692 0.32252 0.33836 0.34098 0.34681 0.34834 0.35007 0.35026 0.35037 0.35111 0.35140 0.35256 0.35400 0.35670 0.36215 0.36583 0.38252 0.39832 0.40728 0.41187 0.41626 0.41786 0.42246 0.42703 0.43798 0.44261 0.44496 0.44664 0.44929 0.45146 0.45474 0.45927 0.46036 0.46548 0.48400 0.52879 0.53440 0.55821 0.68145 0.79030 0.82426 RFO step: Lambda=-2.72705703D-07. 1 2 3 0.00104236 0.00000155 0.00000000 0.00000154 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.80385 1.87799 2.80445 1.87697 2.45073 2.44954 2.79879 2.69520 2.87001 2.69253 2.72663 2.72178 2.72661 2.72747 2.94006 2.10282 2.74426 2.73046 2.67091 2.77954 2.67483 2.72899 2.84794 2.10720 2.73672 2.71413 2.07310 2.72731 2.68765 2.61443 2.06601 2.56957 2.07280 2.05762 2.06834 2.61192 2.07112 2.07038 2.67947 2.64027 2.06953 2.06386 1.90151 1.90292 2.13281 2.05532 2.09501 2.11210 2.09404 2.07582 2.10837 2.07975 2.09502 2.09764 2.13792 2.04751 1.83718 1.93911 1.91385 2.00336 1.91712 1.85326 2.10108 2.07784 2.10427 2.08907 2.09789 2.09618 2.08134 2.08372 2.11813 1.94166 1.84412 1.90784 1.99104 1.86660 1.91204 2.05175 2.04314 2.18793 2.12416 2.08117 2.07779 2.09016 2.08464 2.10837 2.13778 2.07854 2.06664 2.13538 2.04954 2.09788 2.11910 2.06775 2.09634 2.11032 2.04939 2.12085 2.10825 2.06977 2.10516 2.11135 2.06532 2.10652 2.15395 2.00278 2.12645 2.10658 2.08307 2.09354 2.10128 2.06187 2.12004 3.12148 -0.98311 1.06016 -1.22289 2.89072 0.83458 2.96010 -0.18360 -0.19224 2.94725 3.11546 -0.00953 0.02767 -3.09731 -1.38521 2.76023 0.67390 1.70313 -0.43461 -2.52095 -0.01006 -3.14139 -3.09896 0.05290 3.12738 -0.02997 -0.02366 3.10217 -0.00152 3.14011 -3.13358 0.00805 0.00225 -3.13894 3.13446 -0.00672 -3.12043 0.04380 0.03732 -3.08164 2.71830 -1.48086 0.63606 -1.48317 0.60086 2.71778 0.63836 2.72239 -1.44388 0.02688 3.14081 -3.11476 -0.00083 -0.00281 -3.14120 3.13882 0.00043 -0.01180 -3.14080 3.11954 -0.00946 0.16993 -3.00132 -2.96136 0.15057 0.01556 -3.13860 -3.12644 0.00258 -0.00006 -3.14052 -3.14124 0.00149 1.72193 -1.34316 -0.41639 2.80171 -2.50793 0.71017 -0.02049 3.12424 -3.13188 0.01285 3.13791 -0.00143 -0.03375 3.11009 -0.00397 3.14066 3.13437 -0.00418 0.00226 -3.13789 -3.13610 0.00694 -0.01211 3.12630 3.10700 -0.03778 0.03051 3.09244 -3.08062 -0.01869 0.00541 -3.13929 -3.13734 0.00115 -3.13538 0.00731 0.00414 -3.13635 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0.00022 -0.00004 -0.00015 -0.00010 -0.00021 0.00005 0.00008 0.00011 0.00014 -0.00014 -0.00008 -0.00019 -0.00014 0.00012 -0.00016 0.00024 -0.00005 0.00090 0.00071 0.00087 0.00100 0.00081 0.00097 0.00098 0.00080 0.00095 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00039 0.00025 0.00022 0.00008 0.00005 0.00016 0.00022 0.00033 -0.00001 0.00013 -0.00006 0.00007 0.00001 0.00007 0.00007 0.00012 -0.00077 -0.00074 -0.00057 -0.00054 -0.00074 -0.00071 0.00010 0.00019 0.00008 0.00018 0.00002 0.00001 0.00004 0.00002 -0.00012 -0.00004 -0.00013 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00021 -0.00031 0.00007 -0.00003 0.00015 0.00012 0.00004 0.00001 0.00012 0.00004 0.00006 -0.00002 0.00001 0.00009 0.00002 0.00011 -0.00003 -0.00012 -0.00002 -0.00011 0.00025 0.00002 0.00018 0.00001 0.00000 0.00008 0.00007 0.00004 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00019 -0.00007 0.00005 0.00004 -0.00005 0.00002 0.00001 -0.00005 -0.00003 -0.00004 -0.00004 0.00017 0.00000 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-0.00010 -0.00007 -0.00008 -0.00006 0.00005 -0.00015 0.00016 -0.00003 0.00151 0.00126 0.00153 0.00147 0.00121 0.00149 0.00163 0.00137 0.00164 -0.00003 0.00045 -0.00006 0.00042 -0.00020 -0.00025 -0.00017 -0.00023 0.00031 0.00019 0.00015 0.00003 0.00019 0.00028 0.00035 0.00045 0.00000 0.00012 -0.00002 0.00010 -0.00010 -0.00002 -0.00008 0.00001 -0.00111 -0.00115 -0.00081 -0.00086 -0.00110 -0.00114 -0.00006 -0.00020 -0.00058 -0.00072 -0.00034 -0.00029 0.00018 0.00023 0.00004 0.00006 0.00010 0.00012 -0.00011 -0.00007 -0.00017 -0.00013 -0.00001 0.00013 0.00018 0.00033 0.00012 0.00018 0.00002 0.00008 0.00011 0.00009 0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00006 0.00025 0.00026 0.00021 0.00022 2.80410 1.87801 2.80463 1.87698 2.45073 2.44962 2.79886 2.69524 2.87000 2.69254 2.72667 2.72177 2.72661 2.72743 2.93988 2.10274 2.74431 2.73050 2.67085 2.77956 2.67485 2.72894 2.84791 2.10716 2.73668 2.71430 2.07310 2.72726 2.68759 2.61444 2.06601 2.56958 2.07279 2.05757 2.06833 2.61192 2.07112 2.07037 2.67948 2.64024 2.06954 2.06384 1.90149 1.90280 2.13252 2.05548 2.09513 2.11225 2.09403 2.07564 2.10840 2.07971 2.09504 2.09765 2.13800 2.04742 1.83723 1.93906 1.91374 2.00324 1.91727 1.85333 2.10113 2.07777 2.10428 2.08906 2.09787 2.09621 2.08136 2.08374 2.11809 1.94152 1.84409 1.90779 1.99089 1.86680 1.91222 2.05164 2.04317 2.18802 2.12418 2.08119 2.07776 2.09021 2.08461 2.10836 2.13783 2.07862 2.06653 2.13538 2.04953 2.09790 2.11917 2.06772 2.09629 2.11018 2.04955 2.12085 2.10824 2.06980 2.10515 2.11134 2.06534 2.10650 2.15415 2.00274 2.12630 2.10660 2.08309 2.09350 2.10140 2.06185 2.11994 3.12184 -0.98288 1.06038 -1.22267 2.89124 0.83493 2.96367 -0.18008 -0.18875 2.95069 3.11527 -0.00960 0.02811 -3.09675 -1.38561 2.75992 0.67348 1.70210 -0.43555 -2.52199 -0.01059 3.14143 -3.09888 0.05313 3.12725 -0.03022 -0.02379 3.10193 -0.00133 3.14033 -3.13340 0.00826 0.00215 -3.13901 3.13438 -0.00678 -3.12038 0.04365 0.03748 -3.08167 2.71981 -1.47960 0.63759 -1.48170 0.60207 2.71926 0.63999 2.72376 -1.44223 0.02684 3.14125 -3.11482 -0.00040 -0.00301 -3.14145 3.13865 0.00021 -0.01149 -3.14061 3.11969 -0.00943 0.17012 -3.00104 -2.96101 0.15102 0.01557 -3.13848 -3.12647 0.00268 -0.00016 -3.14054 -3.14131 0.00149 1.72082 -1.34431 -0.41720 2.80085 -2.50903 0.70903 -0.02055 3.12404 -3.13246 0.01213 3.13757 -0.00172 -0.03358 3.11032 -0.00393 3.14072 3.13447 -0.00407 0.00215 -3.13796 -3.13627 0.00681 -0.01212 3.12643 3.10719 -0.03745 0.03064 3.09262 -3.08059 -0.01861 0.00552 -3.13920 -3.13731 0.00116 -3.13537 0.00730 0.00410 -3.13641 -0.00428 3.13620 3.13582 -0.00689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000028 0.008943 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.111100e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 25 9 37 13 38 5 5 23 8 9 11 8 10 12 17 13 26 14 16 15 18 15 21 20 27 19 23 28 22 24 19 29 20 30 31 32 22 33 34 25 25 35 36 1.4837 0.9938 1.484 0.9933 1.2969 1.2962 1.4811 1.4262 1.5187 1.4248 1.4429 1.4403 1.4429 1.4433 1.5558 1.1128 1.4522 1.4449 1.4134 1.4709 1.4155 1.4441 1.5071 1.1151 1.4482 1.4363 1.097 1.4432 1.4222 1.3835 1.0933 1.3598 1.0969 1.0888 1.0945 1.3822 1.096 1.0956 1.4179 1.3972 1.0952 1.0921 -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 = 0.0001|-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 = 0.0001|-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 = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 13 3 3 4 8 8 9 8 8 10 6 6 7 1 1 1 6 6 13 7 7 14 6 6 15 7 7 15 2 2 2 9 9 20 10 10 19 11 11 12 10 10 22 8 8 19 11 11 20 14 14 17 13 13 18 12 12 22 16 16 21 5 5 14 16 16 25 23 23 24 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 4 23 23 9 11 11 10 12 12 7 17 17 6 13 26 13 26 26 14 16 16 15 18 18 15 21 21 9 20 27 20 27 27 19 23 23 12 28 28 22 24 24 19 29 29 20 30 30 17 31 31 18 32 32 22 33 33 21 34 34 14 25 25 25 35 35 24 36 36 108.9487 109.0292 122.2008 117.7609 120.0353 121.0147 119.9795 118.9355 120.8007 119.1612 120.0359 120.186 122.4936 117.3139 105.2625 111.103 109.6554 114.7841 109.8429 106.1842 120.3829 119.0512 120.5658 119.6947 120.2004 120.1023 119.2518 119.3882 121.36 111.2489 105.6603 109.3112 114.0783 106.9484 109.5519 117.5565 117.0632 125.359 121.7054 119.2421 119.0487 119.7576 119.4413 120.8009 122.4859 119.0918 118.41 122.3485 117.4297 120.1999 121.4154 118.4731 120.1113 120.9126 117.4216 121.5159 120.7939 118.5891 120.6169 120.9712 118.334 120.6945 123.4122 114.7508 121.8368 120.6979 119.3513 119.9508 120.3945 118.1362 121.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 38 38 38 3 3 4 4 9 9 11 11 8 8 8 11 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 7 7 1 1 1 6 6 6 26 26 26 7 7 16 16 7 7 14 14 6 6 18 18 6 6 15 15 7 7 21 21 7 7 15 15 2 2 9 9 27 27 10 10 23 23 10 10 19 19 10 10 24 24 10 10 22 22 8 8 29 29 11 11 30 30 12 12 33 33 5 5 14 14 16 16 35 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 9 9 9 13 13 13 23 23 23 23 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 15 15 15 15 21 21 21 21 20 20 20 20 20 20 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 6 13 26 9 20 27 14 25 14 25 7 17 7 17 1 13 26 1 13 26 15 18 15 18 6 17 6 17 14 16 14 16 15 21 15 21 19 29 19 29 2 20 27 2 20 27 2 20 27 19 23 19 23 22 24 22 24 12 28 12 28 20 30 20 30 11 28 11 28 22 33 22 33 18 32 18 32 18 32 17 31 17 31 5 25 5 25 21 34 21 34 25 35 25 35 14 31 14 31 13 32 13 32 16 34 16 34 24 36 24 36 23 36 23 178.8475 -56.3278 60.7429 -70.0663 165.6263 47.8177 169.6015 -10.5193 -11.0143 168.8648 178.5027 -0.5459 1.5856 -177.463 -79.3666 158.1498 38.6116 97.5821 -24.9015 -144.4397 -0.5762 180.0117 -177.5572 3.0307 179.1859 -1.7172 -1.3557 177.7411 -0.0872 179.9151 -179.5409 0.4615 0.1287 -179.8479 179.5913 -0.3853 -178.7875 2.5093 2.1381 -176.5651 155.747 -84.8471 36.4435 -84.9792 34.4266 155.7173 36.5755 155.9813 -82.728 1.54 179.9551 -178.4624 -0.0473 -0.1609 -179.9774 179.8414 0.0249 -0.6761 -179.9545 178.7366 -0.5418 9.7362 -171.9632 -169.6735 8.627 0.8918 -179.8284 -179.1321 0.1477 -0.0035 -179.9386 -179.9796 0.0853 98.6591 -76.9575 -23.8571 160.5263 -143.6938 40.6896 -1.174 179.0058 -179.4433 0.7364 179.789 -0.0819 -1.934 178.1952 -0.2276 179.9465 179.5864 -0.2396 0.1294 -179.788 -179.6851 0.3975 -0.6936 179.1237 178.018 -2.1647 1.7483 177.1838 -176.5065 -1.0709 0.3101 -179.8681 -179.7561 0.0657 -179.6439 0.419 0.2374 -179.6997 -0.2592 179.6758 179.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 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4.215444 4.448537 6.949957 7.270159 2.450252 8.093547 0.000000 4.116011 2.859306 11.991990 10.469703 10.747560 4.017451 6.262152 5.441231 3.544624 7.684828 3.481846 5.915209 2.233503 8.350908 4.636249 8.628236 6.362186 2.145429 7.717464 1.094521 7.125123 8.354308 9.782134 10.007551 10.517329 4.351120 2.486921 4.756505 6.153450 2.483757 8.461948 0.000000 6.959253 7.428445 8.438325 8.324934 7.678859 4.929908 3.477169 4.676665 6.420416 3.968354 4.126358 2.191219 7.020839 5.420528 2.716396 3.457461 5.925741 5.084519 6.228396 6.396606 1.095990 2.157451 6.203031 4.646515 5.886239 7.015291 8.010060 2.474128 6.852730 4.919568 7.299539 7.188594 0.000000 8.177797 8.997105 6.783221 7.274741 6.332157 6.221425 3.956015 5.398627 7.722087 3.479508 5.907849 3.456914 8.656797 4.700086 4.647951 2.187271 6.213028 7.146951 5.946810 8.358236 2.157940 1.095595 4.900711 2.703757 4.096581 8.067736 9.632647 4.801898 7.288147 7.202931 6.869689 9.277821 2.499612 0.000000 8.863192 9.994295 4.706977 5.770389 4.604950 7.149622 4.662798 5.950102 8.504665 3.467235 7.301944 4.915734 9.702309 3.977626 6.311921 2.179234 6.214976 8.709361 5.423903 9.752094 4.090467 2.713094 3.435101 1.095150 2.163163 8.587158 10.608069 6.777936 7.287387 9.006578 6.054217 10.775022 4.797054 2.462625 0.000000 8.977278 10.366424 2.276403 3.864921 2.581437 7.652659 5.378136 6.254890 8.731064 3.937999 8.241736 6.212989 10.112792 3.464931 7.604295 3.449061 5.923842 9.712256 4.718911 10.519200 5.887231 4.665229 2.159580 2.176710 1.092150 8.545004 10.891257 8.333090 6.841519 10.249048 4.901984 11.602895 6.815417 4.808826 2.514147 0.000000 0.993788 3.868563 9.449688 7.660373 8.220927 3.263657 5.354000 4.028551 2.036342 6.378761 4.149686 5.933837 2.660490 6.362087 5.409242 7.696309 4.007774 4.226950 5.251456 3.625687 7.338211 8.089020 7.687636 8.790269 8.786788 2.403002 2.287879 6.209656 3.294147 5.187297 5.605995 4.277732 7.935438 9.160166 9.779344 9.758649 0.000000 3.932972 0.993252 10.378823 8.480708 9.086374 3.796501 5.935459 4.729938 2.771486 7.036740 4.389498 6.323328 2.037197 7.154738 5.646847 8.271821 4.941882 4.177910 6.169468 3.245330 7.685123 8.529445 8.486775 9.417591 9.512505 2.426994 2.323768 6.312789 4.402863 5.125337 6.590641 3.677969 8.173091 9.567683 10.358729 10.501145 3.851255 0.000000 0.4387291 0.1391322 0.1104536 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 269 269 269 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 81567 LenC2= 13237 LenP2D= 42658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 267 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1123.58809889908 -1123.63986314364 -0.051764244567 -1116.01104259613 7.628820547517 -1123.65683153204 -7.645788935909 -1123.83216774978 -0.175336217745 -1123.89806134078 -0.065893590995 -1123.90160503690 -0.003543696128 -1124.03070216314 -0.129097126237 -1124.02747696229 0.003225200849 -1124.04880876816 -0.021331805867 -1124.04984397468 -0.001035206518 -1124.04991883472 -0.000074860045 -1124.04993631871 -0.000017483988 -1124.04993992481 -0.000003606101 -1124.05010056680 -0.000160641990 -1124.05009734399 0.000003222809 -1124.05010148264 -0.000004138649 -1124.05010163407 -0.000000151430 -1124.05010184719 -0.000000213117 -1124.05010197130 -0.000000124117 -1124.05010198002 -0.000000008713 -1124.05010198043 -0.000000000407 -1124.05010198041 0.000000000018 -1124.05010198041 -0.000000000005 -1124.05010198 24 1.120688856389e+03 -6.759888094825e+03 2.446821929203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510497. IVT= 251018 IEndB= 251018 NGot= 2818572288 MDV= 2087688620 LenX= 2087688620 LenY= 2087612003 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12910476e+00 1.04133212e+00 3.99560694e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012041262 0.004757891 0.030898926 0.009627710 0.013370829 -0.031395667 -0.058010578 0.005189194 -0.001973119 0.013687858 -0.054708116 0.001228878 0.008863016 0.014203262 0.000013482 0.001207913 -0.008800470 -0.001236787 -0.010962960 -0.001369116 -0.000407552 0.021704696 0.003462861 -0.000559210 -0.001465922 0.013731075 -0.003682702 0.009121665 -0.000471291 0.000439570 0.008297663 0.005668126 0.003143914 0.014665819 -0.000921028 0.000227678 -0.005683667 0.007627127 0.004784111 -0.014011711 -0.012509507 -0.000276722 0.005034644 0.002905228 0.000979127 -0.009733219 -0.002745524 -0.000385022 -0.013134333 -0.007148762 -0.001439220 -0.014797287 0.003386546 -0.001643519 0.066751346 -0.030609242 0.003443530 0.016775051 -0.009189239 0.000964622 -0.030524878 0.023821874 -0.001296839 0.028017013 0.028197194 0.000678298 -0.004889763 0.018888645 -0.000551926 -0.011992283 -0.002051468 -0.000342819 -0.013710490 0.019212813 -0.000815486 -0.003282926 -0.005986188 -0.012084317 0.002528158 -0.008139071 0.012778285 0.001882033 0.003974087 0.000174472 0.004214214 -0.002254531 0.000881302 0.001198349 0.007507631 0.000862205 -0.017613309 0.002375533 -0.000614679 0.006905340 -0.002581598 -0.001072540 0.004807735 0.003183862 0.000115557 -0.004858794 0.002771645 -0.000259495 -0.000508084 0.004991356 -0.000108072 -0.003253861 -0.007593003 0.000006296 0.008514752 -0.015750395 0.006537004 -0.003329648 -0.016398230 -0.008011566 0.066751346 0.014298739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.08459248681 -1124.08652210965 -0.001929622839 -1124.08653399905 -0.000011889400 -1124.08653251187 0.000001487178 -1124.08654438119 -0.000011869320 -1124.08671747049 -0.000173089299 -1124.08671603982 0.000001430668 -1124.08671764655 -0.000001606735 -1124.08671810795 -0.000000461400 -1124.08671823016 -0.000000122203 -1124.08671823165 -0.000000001497 -1124.08671823216 -0.000000000503 -1124.08671823229 -0.000000000131 -1124.08671823230 -0.000000000012 -1124.08671823 14 1.118814556297e+03 -6.686876782267e+03 2.411518355384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510497. IVT= 251018 IEndB= 251018 NGot= 2818572288 MDV= 2087688620 LenX= 2087688620 LenY= 2087612003 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788258 -18.786961 -18.779354 -18.778268 -14.200908 -9.977525 -9.976783 -9.973204 -9.951464 -9.943737 -9.942950 -9.938034 -9.936973 -9.936729 -9.936096 -9.935762 -9.931006 -9.930859 -9.928666 -9.928520 -9.926475 -9.923553 -9.923518 -9.919956 -9.917105 -1.096367 -0.950917 -0.939082 -0.938307 -0.836842 -0.808097 -0.781217 -0.770115 -0.743029 -0.724371 -0.709035 -0.694611 -0.680737 -0.670412 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0.24553 1.17435 0.81382 0.75617 0.42394 0.90110 0.81886 0.85399 -0.14288 -0.03901 0.23025 1.17435 0.81397 0.74899 0.57910 0.91868 0.94255 0.76166 0.06876 0.21343 0.24881 1.17437 0.81397 0.75253 0.59659 0.97085 0.91080 0.73834 0.15640 0.11375 0.21879 0.51606 0.27703 0.51379 0.29313 0.51496 0.23642 0.51763 0.23554 0.51579 0.24606 0.50719 0.18866 0.51452 0.25371 0.51529 0.23510 0.51511 0.23590 0.51454 0.23448 0.50625 0.20608 0.48931 0.17560 0.49008 0.17299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.420734 -0.412927 -0.214558 -0.223038 0.013822 0.220666 0.006537 0.313482 -0.312624 0.057967 0.440561 0.501569 -0.239904 0.305420 -0.781147 0.493520 -0.419148 -0.377376 -0.457902 -0.184142 -0.491799 -0.489762 0.209404 -0.470296 -0.446372 0.206908 0.193076 0.248617 0.246826 0.238149 0.304151 0.231764 0.249604 0.248995 0.250984 0.287678 0.335096 0.336933 0.00000 2.31633444e+00 1.03641127e+00 3.45868834e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8875 2.6343 0.0879 6.4506 -148.7036 -121.6368 -152.4574 -31.7424 4.5494 0.8166 -7.7710 19.2958 -11.5248 -31.7424 4.5494 0.8166 185.5517 39.8743 -1.4638 99.9691 68.3696 27.5296 -27.9343 -12.8529 0.6723 7.3128 -9250.1052 -2526.9356 -394.2413 -706.6566 224.3381 -326.0289 -14.8131 3.4547 5.5236 -1797.3299 -1656.2291 -525.5128 -17.8437 -15.4038 -5.0520 0 -1124.0867182 7.977E-9 3.029E-5 -5.7775399,14.3459677,-8.5684278,-23.5997078,3.3823834,0.6070883 C01 [X(C20H13N1O4)] 2.3163344 1.0364113 0.0345869 @ -0.000004978 -0.000017794 0.000056294 0.000004527 0.000014971 -0.000054944 -0.000034964 -0.000087211 -0.000014334 -0.000095651 -0.000086265 -0.000028048 0.000032212 0.000110940 0.000034568 0.000011444 0.000008031 -0.000047521 -0.000050764 0.000014354 -0.000003074 0.000002668 -0.000041113 -0.000007541 0.000022385 0.000031455 -0.000081485 0.000041722 -0.000024608 0.000003073 -0.000009854 0.000014769 0.000034426 0.000005444 0.000010705 0.000007075 -0.000022922 -0.000000658 0.000081524 0.000064394 -0.000048203 0.000012237 0.000003364 -0.000014136 -0.000010175 -0.000041042 0.000045425 0.000000643 0.000031291 0.000054545 0.000021036 -0.000003480 -0.000003067 -0.000010821 0.000014609 0.000012741 -0.000000318 0.000009809 -0.000013370 -0.000006469 0.000005719 -0.000015668 0.000007219 -0.000002820 -0.000018899 0.000000362 -0.000080842 0.000019426 -0.000012408 0.000037793 -0.000001184 0.000005918 0.000031522 -0.000009188 -0.000003076 0.000010988 0.000007105 0.000017307 0.000004461 0.000001665 -0.000024423 -0.000003926 0.000001316 0.000002024 -0.000010307 -0.000006100 -0.000007731 -0.000001352 0.000000914 0.000004397 0.000026702 0.000035283 -0.000003137 -0.000004503 0.000010640 0.000015172 -0.000002975 0.000000929 0.000003749 -0.000001579 -0.000000948 0.000003272 -0.000005876 -0.000004059 0.000002311 0.000014641 0.000005616 0.000000665 0.000011378 -0.000005700 -0.000000740 -0.000009242 -0.000002653 0.000002972 318.2182999999998 AuxInfo=1/0/N:22,21,24,18,19,17,25,20,15,16,12,11,14,8,23,13,10,7,6,9,5,2,1,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:38OOO1O1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;;s6s7;s1s6;s7;s6;s7;s2s9;s10;s11s12;s10;s8;s11;s14s17;s13s18;s12;s16s21;s5s14;s16;s23s24;s9;s13;s15;s17;s18;s19;s20;s21;s22;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000119554 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:22,21,24,18,19,17,25,20,15,16,12,11,14,8,23,13,10,7,6,9,5,2,1,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:38OOO1O1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;;s6s7;s1s6;s7;s6;s7;s2s9;s10;s11s12;s10;s8;s11;s14s17;s13s18;s12;s16s21;s5s14;s16;s23s24;s9;s13;s15;s17;s18;s19;s20;s21;s22;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16354.inp" -scrdir="/scratch/" chk=000119554-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000119554 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000030 0.010915 0.002327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.940249e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.4572059511 276 652 276 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:22,21,24,18,19,17,25,20,15,16,12,11,14,8,23,13,10,7,6,9,5,2,1,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:38OOO1O1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;;s6s7;s1s6;s7;s6;s7;s2s9;s10;s11s12;s10;s8;s11;s14s17;s13s18;s12;s16s21;s5s14;s16;s23s24;s9;s13;s15;s17;s18;s19;s20;s21;s22;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.771758 0.000000 8.839978 10.449720 0.000000 7.179704 8.686211 2.270187 0.000000 7.614259 9.163524 1.296873 1.296240 0.000000 2.386298 3.306840 7.983977 6.586591 6.754904 0.000000 4.412198 5.507163 6.157575 5.342288 5.074758 2.487064 0.000000 3.144696 4.416393 6.567987 5.269929 5.351170 1.426240 1.442873 0.000000 1.483732 2.509293 8.730957 7.039724 7.457919 1.518742 3.886565 2.563772 0.000000 5.483116 6.723880 4.837075 4.369530 3.857592 3.807375 1.440300 2.506913 5.070648 0.000000 3.290592 3.626304 8.898686 7.731367 7.731753 1.424824 2.863936 2.468839 2.535869 4.304219 0.000000 4.958523 5.694077 7.329786 6.725562 6.341445 2.863338 1.442861 2.488488 4.381261 2.497343 2.470627 0.000000 2.506847 1.484049 10.202945 8.494631 8.923584 2.590013 5.052935 3.890779 1.555814 6.349850 2.921684 5.220342 0.000000 5.592283 7.039440 3.705700 2.930232 2.568863 4.339792 2.509805 2.913650 5.289765 1.452199 5.196286 3.827772 6.708831 0.000000 4.480248 4.875680 8.598977 7.773090 7.539483 2.454176 2.466033 2.837699 3.835788 3.783267 1.413382 1.415460 4.321333 4.975802 0.000000 6.763714 7.875516 4.989589 5.149533 4.316969 4.973460 2.486626 3.815903 6.350888 1.444898 5.158498 2.864197 7.529476 2.516083 4.279617 0.000000 3.328049 4.915658 5.747200 4.126623 4.472882 2.515755 2.465002 1.443317 2.985355 2.843280 3.807370 3.787778 4.473555 2.469833 4.279667 4.287968 0.000000 3.590505 3.270653 10.335186 9.070196 9.148059 2.510375 4.334698 3.816099 2.900906 5.774944 1.470867 3.809764 2.495134 6.636179 2.499283 6.591165 5.025756 0.000000 4.609406 6.197457 4.368361 2.811331 3.090651 3.786000 2.851149 2.478342 4.368387 2.480336 4.947032 4.293803 5.847677 1.448210 5.130340 3.814704 1.383495 6.269328 0.000000 3.283831 2.383504 10.899540 9.401734 9.657945 2.923302 5.194762 4.346724 2.570022 6.609149 2.480458 4.943295 1.507065 7.256600 3.745783 7.591946 5.291365 1.359755 6.637592 0.000000 6.353433 7.032444 7.401374 7.230295 6.603144 4.307414 2.492456 3.806624 5.825371 2.872493 3.794576 1.444120 6.621437 4.324635 2.493304 2.458938 4.957038 4.991649 5.164055 6.221501 0.000000 7.111254 7.981912 6.391767 6.574611 5.759648 5.149924 2.860625 4.303108 6.642283 2.498133 4.928082 2.457562 7.617860 3.830784 3.752774 1.443232 5.148413 6.234449 4.977687 7.397014 1.382170 0.000000 6.952332 8.415720 2.380066 2.407411 1.481059 5.773794 3.793438 4.348021 6.707055 2.463657 6.580447 4.960463 8.133707 1.436253 6.226942 2.840641 3.812458 8.034517 2.562716 8.688184 5.132591 4.283868 0.000000 7.896751 9.102827 4.085713 4.832095 3.746684 6.249532 3.784587 4.982614 7.546307 2.476025 6.549477 4.286431 8.799667 2.882483 5.701848 1.422244 5.148643 7.994474 4.328878 8.957442 3.755362 2.491549 2.442787 0.000000 7.977215 9.338827 2.691663 3.629107 2.441812 6.580263 4.286254 5.193800 7.697194 2.846298 7.149701 5.143284 9.061165 2.494353 6.525832 2.450256 4.962480 8.620168 3.850220 9.435455 4.908975 3.771157 1.417913 1.397172 0.000000 2.133167 2.541539 8.331613 6.471405 7.038078 2.166133 4.148807 2.741201 1.112763 5.134366 3.385336 4.896564 2.150322 5.094356 4.572368 6.498199 2.690565 3.865634 3.997120 3.446148 6.316364 6.977210 6.452504 7.577365 7.559187 0.000000 2.551656 2.130802 10.818932 9.010444 9.537818 3.472494 5.952445 4.704233 2.162273 7.205550 3.883937 6.191895 1.115082 7.444369 5.296327 8.437626 5.084768 3.330315 6.453860 2.153938 7.605073 8.583304 8.854109 9.676190 9.858192 2.606112 0.000000 5.318124 5.450672 9.498712 8.797451 8.491852 3.444913 3.458103 3.934721 4.706055 4.665007 2.171639 2.171398 4.931326 5.949263 1.097039 4.911835 5.376576 2.705443 6.200940 4.052993 2.713553 4.090076 7.128576 6.313154 7.279827 5.511459 5.882428 0.000000 2.834930 4.547626 6.392294 4.520302 5.114394 2.752629 3.457595 2.193826 2.616188 3.935858 4.167702 4.673554 4.084947 3.448980 4.926542 5.380340 1.093285 5.158943 2.132748 5.144214 5.934540 6.215311 4.691478 6.212660 5.932673 2.075367 4.503420 6.008204 0.000000 4.559009 4.172642 11.053525 9.933434 9.911253 3.477075 4.933267 4.667061 3.988749 6.349651 2.202954 4.114261 3.497233 7.359208 2.701558 6.975456 5.965709 1.096876 7.143694 2.133674 5.064106 6.399398 8.713514 8.396962 9.161486 4.961639 4.238362 2.446799 6.184930 0.000000 5.117983 6.766490 4.023697 2.078388 2.768234 4.661417 3.939987 3.461121 4.988092 3.464512 5.913536 5.382596 6.464045 2.187791 6.191587 4.695192 2.147351 7.170670 1.088844 7.406441 6.226742 5.950734 2.806686 4.972535 4.215443 4.448538 6.949958 7.270159 2.450252 8.093547 0.000000 4.116010 2.859306 11.991990 10.469703 10.747559 4.017451 6.262152 5.441230 3.544624 7.684828 3.481846 5.915208 2.233504 8.350909 4.636249 8.628235 6.362186 2.145428 7.717464 1.094521 7.125123 8.354307 9.782133 10.007550 10.517329 4.351120 2.486921 4.756504 6.153451 2.483757 8.461948 0.000000 6.959252 7.428445 8.438325 8.324934 7.678859 4.929907 3.477169 4.676665 6.420416 3.968353 4.126358 2.191218 7.020839 5.420527 2.716396 3.457460 5.925741 5.084519 6.228396 6.396606 1.095990 2.157451 6.203030 4.646514 5.886239 7.015290 8.010061 2.474128 6.852730 4.919568 7.299539 7.188594 0.000000 8.177797 8.997105 6.783221 7.274740 6.332157 6.221425 3.956014 5.398627 7.722087 3.479508 5.907849 3.456914 8.656798 4.700086 4.647951 2.187271 6.213028 7.146951 5.946809 8.358236 2.157940 1.095595 4.900711 2.703756 4.096581 8.067735 9.632647 4.801898 7.288146 7.202931 6.869689 9.277821 2.499612 0.000000 8.863192 9.994295 4.706978 5.770389 4.604949 7.149622 4.662798 5.950103 8.504666 3.467235 7.301944 4.915734 9.702310 3.977626 6.311922 2.179234 6.214976 8.709362 5.423903 9.752094 4.090467 2.713094 3.435101 1.095150 2.163163 8.587157 10.608069 6.777936 7.287387 9.006578 6.054217 10.775022 4.797054 2.462625 0.000000 8.977278 10.366424 2.276403 3.864920 2.581437 7.652660 5.378135 6.254891 8.731064 3.938000 8.241736 6.212989 10.112792 3.464930 7.604295 3.449061 5.923842 9.712256 4.718911 10.519199 5.887231 4.665229 2.159580 2.176710 1.092149 8.545003 10.891257 8.333090 6.841518 10.249047 4.901983 11.602895 6.815417 4.808826 2.514147 0.000000 0.993788 3.868564 9.449689 7.660373 8.220927 3.263657 5.354001 4.028551 2.036342 6.378761 4.149686 5.933837 2.660490 6.362088 5.409241 7.696309 4.007774 4.226951 5.251456 3.625687 7.338211 8.089020 7.687636 8.790269 8.786788 2.403003 2.287879 6.209656 3.294148 5.187298 5.605995 4.277732 7.935438 9.160166 9.779344 9.758648 0.000000 3.932972 0.993252 10.378823 8.480708 9.086374 3.796501 5.935460 4.729938 2.771487 7.036740 4.389498 6.323327 2.037197 7.154739 5.646847 8.271821 4.941881 4.177910 6.169468 3.245331 7.685123 8.529445 8.486775 9.417591 9.512505 2.426993 2.323769 6.312789 4.402864 5.125338 6.590641 3.677970 8.173091 9.567683 10.358729 10.501145 3.851255 0.000000 C20H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:22,21,24,18,19,17,25,20,15,16,12,11,14,8,23,13,10,7,6,9,5,2,1,3,4/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1/rA:38OOO1O1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;;s6s7;s1s6;s7;s6;s7;s2s9;s10;s11s12;s10;s8;s11;s14s17;s13s18;s12;s16s21;s5s14;s16;s23s24;s9;s13;s15;s17;s18;s19;s20;s21;s22;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4387292 0.1391322 0.1104536 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 81567 LenC2= 13237 LenP2D= 42658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 266 266 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1123.62370609308 -1123.67211747052 -0.048411377436 -1117.71474470482 5.957372765696 -1123.67031960748 -5.955574902654 -1123.91596772776 -0.245648120288 -1123.91039336791 0.005574359858 -1123.90663782896 0.003755538951 -1124.06456408344 -0.157926254483 -1124.06849215702 -0.003928073582 -1124.08551734711 -0.017025190088 -1124.08643278399 -0.000915436879 -1124.08648122550 -0.000048441515 -1124.08649847135 -0.000017245852 -1124.08671719221 -0.000218720855 -1124.08670520527 0.000011986938 -1124.08671927837 -0.000014073102 -1124.08671941117 -0.000000132795 -1124.08671949867 -0.000000087506 -1124.08671972865 -0.000000229979 -1124.08671974558 -0.000000016928 -1124.08671974676 -0.000000001173 -1124.08671974689 -0.000000000135 -1124.08671974689 -0.000000000005 -1124.08671974692 -0.000000000020 -1124.08671975 24 1.118814573908e+03 -6.686876948148e+03 2.411518448542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510949. IVT= 251470 IEndB= 251470 NGot= 2818572288 MDV= 2087688168 LenX= 2087688168 LenY= 2087611551 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. MDV= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270909. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.91D+03 4.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.26D+03 8.40D+00. 114 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.15D+00 1.63D-01. 114 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.53D-03 4.41D-03. 102 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 9.34D-07 8.65D-05. 26 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 7.45D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.54D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.214 -7.487 285.250 5.730 -1.611 106.212 1215.995 -50.586 708.588 16.488 -10.528 177.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3645.700S 2017-08-25T16:26:17.000+02:00 -18.78826 -18.78696 -18.77935 -18.77827 -14.20091 -9.97752 -9.97678 -9.97320 -9.95146 -9.94374 -9.94295 -9.93803 -9.93697 -9.93673 -9.93609 -9.93576 -9.93100 -9.93086 -9.92867 -9.92852 -9.92647 -9.92355 -9.92352 -9.91995 -9.91710 -1.09637 -0.95092 -0.93908 -0.93831 -0.83684 -0.80810 -0.78122 -0.77012 -0.74303 -0.72437 -0.70904 -0.69461 -0.68074 -0.67041 -0.63338 -0.60430 -0.59002 -0.58690 -0.56275 -0.55559 -0.52944 -0.49666 -0.49048 -0.48781 -0.48437 -0.47417 -0.47299 -0.45830 -0.45284 -0.44333 -0.44155 -0.42886 -0.41633 -0.41383 -0.40220 -0.39246 -0.39093 -0.38793 -0.37424 -0.36981 -0.36636 -0.35958 -0.34758 -0.34526 -0.33409 -0.32508 -0.32090 -0.31166 -0.30560 -0.29945 -0.29010 -0.27046 -0.26269 -0.25485 -0.25107 -0.24717 -0.24586 -0.23076 -0.22462 -0.21552 -0.20530 -0.13604 -0.09747 -0.08618 -0.05899 -0.04599 -0.03256 0.01171 0.02357 0.03704 0.04568 0.06324 0.07310 0.08616 0.08747 0.09689 0.10174 0.10494 0.11064 0.11250 0.12422 0.12905 0.13426 0.14494 0.15042 0.15430 0.16389 0.16895 0.17274 0.17844 0.17946 0.18867 0.19917 0.20241 0.20858 0.21492 0.22268 0.22673 0.23577 0.24232 0.24459 0.24933 0.25632 0.26241 0.26905 0.27566 0.28083 0.28603 0.28771 0.29250 0.29890 0.30489 0.30645 0.31310 0.32097 0.32284 0.32586 0.32991 0.33682 0.34382 0.34604 0.35145 0.35526 0.35980 0.36235 0.36503 0.37201 0.37753 0.37884 0.38830 0.38945 0.39569 0.40184 0.40836 0.41002 0.41311 0.42552 0.43053 0.43707 0.45537 0.45787 0.46112 0.47752 0.48164 0.48445 0.49975 0.51146 0.51765 0.52201 0.52625 0.52630 0.53974 0.55170 0.56585 0.56871 0.58463 0.59031 0.59537 0.60230 0.61043 0.61246 0.62854 0.63996 0.64667 0.65427 0.65705 0.66981 0.67764 0.68363 0.69031 0.70101 0.71234 0.74242 0.74741 0.76122 0.77447 0.78269 0.79031 0.80799 0.81562 0.81818 0.83420 0.85722 0.87802 0.88659 0.89877 0.91895 0.93944 0.94417 0.94883 0.95439 0.96183 0.97848 0.98268 0.99530 1.00008 1.01006 1.02609 1.05615 1.05768 1.07424 1.09749 1.11569 1.12263 1.14231 1.16853 1.17895 1.19362 1.20463 1.22094 1.23141 1.23611 1.27734 1.29674 1.31630 1.36513 1.37038 1.38413 1.39731 1.40987 1.44265 1.47403 1.58453 1.67852 1.73918 1.77412 22.22903 22.44645 22.49013 22.50179 22.52632 22.56473 22.58477 22.60122 22.62105 22.63182 22.65517 22.67882 22.71018 22.72582 22.74801 22.75689 22.76561 22.78321 22.78496 22.82777 31.35524 41.46558 41.48898 41.51046 41.56883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.420737 -0.412927 -0.214557 -0.223042 0.013820 0.220682 0.006578 0.313454 -0.312626 0.058025 0.440587 0.501529 -0.239916 0.305421 -0.781138 0.493483 -0.419189 -0.377375 -0.457915 -0.184136 -0.491796 -0.489758 0.209409 -0.470286 -0.446384 0.206912 0.193075 0.248617 0.246835 0.238148 0.304150 0.231764 0.249604 0.248994 0.250984 0.287684 0.335096 0.336933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.085641 -0.075994 -0.214557 -0.223042 0.013820 0.220682 0.006578 0.313454 -0.105714 0.058025 0.440587 0.501529 -0.046840 0.305421 -0.532520 0.493483 -0.172355 -0.139227 -0.153765 0.047627 -0.242192 -0.240764 0.209409 -0.219302 -0.158700 0.00000 -2.30878923e+00 1.05317180e+00 -3.33715323e-02 4.74213992e+02 -7.48668062e+00 2.85250220e+02 5.72953787e+00 -1.61126817e+00 1.06211660e+02 -5.4663 -2.3853 -0.0005 -0.0004 -0.0002 6.5490 26.0561 37.8029 45.7848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0479 37.7910 45.7590 66.1237 83.0175 126.0692 143.1391 172.7069 208.3751 221.3299 235.9838 243.5209 264.5049 268.5651 281.2809 309.2448 333.2620 346.2156 357.7320 390.8669 419.3424 435.0995 484.2159 492.0497 500.2923 516.7480 522.1271 536.7799 549.1582 564.1209 575.5756 586.2836 615.9998 627.4603 668.7266 687.0236 697.7100 713.0546 737.8918 752.8517 791.4715 795.9673 814.0429 821.0919 837.4540 843.4689 862.0882 868.4593 876.3747 904.5309 932.3917 952.1236 970.1747 983.9128 991.7887 997.7397 1000.8632 1009.6267 1022.4474 1054.1873 1115.9072 1129.8212 1157.1269 1159.3287 1169.1710 1173.4669 1183.6223 1190.4232 1198.2064 1206.7592 1229.7887 1254.0859 1286.1655 1289.6335 1292.7972 1321.2644 1335.9586 1344.5659 1362.7975 1388.6585 1393.4122 1410.1059 1412.1692 1422.2651 1433.8826 1446.2793 1470.7892 1487.4987 1499.7087 1556.5579 1578.4920 1606.8460 1607.9104 1629.6348 1664.2074 2919.6580 2935.3236 3120.4513 3123.3839 3127.2910 3144.7089 3151.2875 3160.9835 3164.0282 3188.9707 3212.0899 3515.2966 3524.6618 14.4630 6.6228 5.5055 5.3895 5.4732 7.5689 4.8073 4.9971 6.2699 4.5503 1.3319 3.6150 3.8884 2.5624 1.5928 7.1823 5.6740 6.3991 4.4113 5.7089 4.0436 5.6940 5.8562 4.5355 4.5022 4.3806 5.0402 5.8703 4.5296 5.2774 4.5645 5.6269 5.3841 6.0978 5.1319 5.7565 4.8627 3.9784 8.7691 2.1681 3.5178 2.4668 3.8318 1.6118 2.3446 6.7788 2.1803 3.7709 1.9507 2.7877 2.2513 5.3496 4.2882 1.3731 1.4418 1.4552 1.4658 3.8285 3.9010 3.0434 2.2349 2.1512 1.8203 1.4773 1.0857 1.1911 3.2535 1.5205 1.4794 1.4949 1.5097 1.9382 1.6884 1.8765 1.3650 3.3740 1.8876 2.3798 1.9199 5.6649 2.2944 3.0258 3.3830 2.5309 4.2423 4.1912 3.6949 6.7025 4.2913 5.6470 8.8386 6.4889 6.8649 7.2960 7.1992 1.0830 1.0833 1.0896 1.0895 1.0868 1.0910 1.0981 1.0895 1.0980 1.0940 1.0937 1.0659 1.0661 0.0058 0.0056 0.0068 0.0139 0.0222 0.0709 0.0580 0.0878 0.1604 0.1313 0.0437 0.1263 0.1603 0.1089 0.0742 0.4047 0.3713 0.4519 0.3326 0.5139 0.4189 0.6351 0.8090 0.6470 0.6639 0.6892 0.8096 0.9966 0.8048 0.9895 0.8909 1.1396 1.2037 1.4145 1.3521 1.6009 1.3947 1.1918 2.8131 0.7240 1.2984 0.9208 1.4961 0.6402 0.9688 2.8414 0.9547 1.6757 0.8827 1.3438 1.1531 2.8573 2.3781 0.7832 0.8356 0.8535 0.8651 2.2993 2.4027 1.9927 1.6397 1.6179 1.4360 1.1699 0.8744 0.9664 2.6855 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